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 1zbd_1_A DATA FIRST_RESID 16 DATA SEQUENCE SHXFDYXFKI LIIGNSSVGK TSFLFRYADD SFTPAFVSTV GIDFKVKTIY DATA SEQUENCE RNDKRIKLQI WDTAGLERYR TITTAYYRGA XGFILXYDIT NEESFNAVQD DATA SEQUENCE WSTQIKTYSW DNAQVLLVGN KCDXEDERVV SSERGRQLAD HLGFEFFEAS DATA SEQUENCE AKDNINVKQT FERLVDVICE KXSESLD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.550 174.600 -0.084 0.000 1.055 16 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 16 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 20 D N 0.096 120.504 120.400 0.012 0.000 2.414 20 D HA 0.093 4.723 4.640 -0.017 0.000 0.237 20 D C -0.181 176.067 176.300 -0.086 0.000 0.975 20 D CA 1.711 55.548 54.000 -0.271 0.000 0.917 20 D CB 0.193 40.551 40.800 -0.737 0.000 1.061 20 D HN 0.397 nan 8.370 nan 0.000 0.480 24 K N 4.240 124.738 120.400 0.163 0.000 2.211 24 K HA 0.813 5.123 4.320 -0.017 0.000 0.275 24 K C -1.161 175.455 176.600 0.027 0.000 1.024 24 K CA -0.216 56.140 56.287 0.115 0.000 0.887 24 K CB 0.888 33.422 32.500 0.056 0.000 1.084 24 K HN 0.659 nan 8.250 nan 0.000 0.463 25 I N 5.069 125.691 120.570 0.086 0.000 2.545 25 I HA 0.285 4.445 4.170 -0.017 0.000 0.292 25 I C -1.143 174.958 176.117 -0.028 0.000 1.040 25 I CA -1.227 60.055 61.300 -0.030 0.000 1.068 25 I CB 1.752 39.802 38.000 0.082 0.000 1.251 25 I HN 0.452 nan 8.210 nan 0.000 0.424 26 L N 6.712 127.751 121.223 -0.306 0.000 2.346 26 L HA 0.564 4.894 4.340 -0.017 0.000 0.276 26 L C -0.513 176.256 176.870 -0.169 0.000 1.006 26 L CA -0.223 54.465 54.840 -0.254 0.000 0.817 26 L CB 1.838 43.563 42.059 -0.557 0.000 1.272 26 L HN 0.365 nan 8.230 nan 0.000 0.421 27 I N 5.149 125.687 120.570 -0.054 0.000 2.355 27 I HA 0.488 4.648 4.170 -0.017 0.000 0.288 27 I C -0.316 175.734 176.117 -0.111 0.000 0.999 27 I CA -0.514 60.740 61.300 -0.077 0.000 1.163 27 I CB 1.017 39.005 38.000 -0.020 0.000 1.316 27 I HN 0.494 nan 8.210 nan 0.000 0.454 28 I N 2.615 123.069 120.570 -0.194 0.000 2.892 28 I HA 1.082 5.242 4.170 -0.017 0.000 0.306 28 I C -0.063 175.654 176.117 -0.667 0.000 1.078 28 I CA -0.626 60.442 61.300 -0.387 0.000 1.032 28 I CB 2.456 40.251 38.000 -0.341 0.000 1.229 28 I HN 0.654 nan 8.210 nan 0.000 0.435 29 G N 2.363 110.479 108.800 -1.140 0.000 2.350 29 G HA2 0.058 4.008 3.960 -0.017 0.000 0.305 29 G HA3 0.058 4.008 3.960 -0.017 0.000 0.305 29 G C -1.710 172.955 174.900 -0.391 0.000 1.479 29 G CA -1.110 43.366 45.100 -1.039 0.000 0.949 29 G HN 0.824 nan 8.290 nan 0.000 0.651 30 N N 0.104 118.892 118.700 0.147 0.000 2.345 30 N HA 0.324 5.054 4.740 -0.017 0.000 0.243 30 N C 0.920 176.548 175.510 0.197 0.000 1.246 30 N CA 0.821 54.086 53.050 0.358 0.000 0.863 30 N CB 0.915 39.614 38.487 0.354 0.000 1.096 30 N HN 0.708 nan 8.380 nan 0.000 0.446 31 S N 0.892 116.736 115.700 0.240 0.000 2.558 31 S HA 0.062 4.522 4.470 -0.017 0.000 0.288 31 S C 0.512 175.170 174.600 0.097 0.000 1.318 31 S CA 0.463 58.790 58.200 0.213 0.000 1.056 31 S CB -0.092 63.287 63.200 0.298 0.000 0.853 31 S HN 0.581 nan 8.310 nan 0.000 0.505 32 S N 0.591 116.270 115.700 -0.035 0.000 2.857 32 S HA -0.191 4.269 4.470 -0.017 0.000 0.268 32 S C 1.009 175.521 174.600 -0.146 0.000 1.297 32 S CA 1.031 59.034 58.200 -0.329 0.000 1.280 32 S CB -2.356 60.598 63.200 -0.410 0.000 1.562 32 S HN 1.447 nan 8.310 nan 0.000 0.661 33 V N -0.708 119.186 119.914 -0.033 0.000 2.913 33 V HA 0.448 4.558 4.120 -0.017 0.000 0.260 33 V C 1.563 177.644 176.094 -0.021 0.000 1.098 33 V CA 1.562 63.856 62.300 -0.009 0.000 1.121 33 V CB -0.895 30.934 31.823 0.009 0.000 0.714 33 V HN 1.789 nan 8.190 nan 0.000 0.487 34 G N 0.180 108.979 108.800 -0.003 0.000 2.226 34 G HA2 -0.181 3.769 3.960 -0.017 0.000 0.176 34 G HA3 -0.181 3.769 3.960 -0.017 0.000 0.176 34 G C 0.388 175.350 174.900 0.103 0.000 1.042 34 G CA 0.276 45.421 45.100 0.074 0.000 0.732 34 G HN 0.478 nan 8.290 nan 0.000 0.494 35 K N -0.578 119.859 120.400 0.062 0.000 2.001 35 K HA -0.031 4.279 4.320 -0.017 0.000 0.208 35 K C 2.602 179.297 176.600 0.158 0.000 1.048 35 K CA 1.787 58.108 56.287 0.057 0.000 0.932 35 K CB -0.256 32.245 32.500 0.002 0.000 0.715 35 K HN 0.288 nan 8.250 nan 0.000 0.437 36 T N 1.163 115.811 114.554 0.156 0.000 2.684 36 T HA -0.125 4.215 4.350 -0.017 0.000 0.267 36 T C 2.121 176.984 174.700 0.272 0.000 1.036 36 T CA 1.625 63.821 62.100 0.159 0.000 1.148 36 T CB -0.223 68.769 68.868 0.207 0.000 0.863 36 T HN 0.148 nan 8.240 nan 0.000 0.436 37 S N 1.003 116.908 115.700 0.342 0.000 2.359 37 S HA -0.096 4.364 4.470 -0.017 0.000 0.224 37 S C 1.646 176.483 174.600 0.394 0.000 1.035 37 S CA 1.037 59.490 58.200 0.422 0.000 1.018 37 S CB -0.595 62.877 63.200 0.454 0.000 0.876 37 S HN 0.448 nan 8.310 nan 0.000 0.448 38 F N 1.598 121.661 119.950 0.188 0.000 2.161 38 F HA -0.117 4.399 4.527 -0.018 0.000 0.300 38 F C 1.912 177.859 175.800 0.246 0.000 1.089 38 F CA 0.885 58.990 58.000 0.175 0.000 1.282 38 F CB -0.336 38.721 39.000 0.094 0.000 1.010 38 F HN 0.141 nan 8.300 nan 0.000 0.485 39 L N -0.756 120.666 121.223 0.331 0.000 1.993 39 L HA -0.136 4.194 4.340 -0.017 0.000 0.206 39 L C 2.131 179.036 176.870 0.057 0.000 1.074 39 L CA 1.834 56.764 54.840 0.150 0.000 0.746 39 L CB -1.409 40.635 42.059 -0.026 0.000 0.896 39 L HN 0.039 nan 8.230 nan 0.000 0.435 40 F N 0.251 120.255 119.950 0.090 0.000 2.236 40 F HA -0.229 4.288 4.527 -0.017 0.000 0.302 40 F C 2.672 178.488 175.800 0.028 0.000 1.073 40 F CA 1.692 59.716 58.000 0.041 0.000 1.336 40 F CB -0.570 38.462 39.000 0.053 0.000 1.040 40 F HN 0.214 nan 8.300 nan 0.000 0.507 41 R N -1.058 119.577 120.500 0.226 0.000 2.119 41 R HA -0.144 4.186 4.340 -0.017 0.000 0.222 41 R C 1.971 178.299 176.300 0.046 0.000 1.088 41 R CA 1.266 57.433 56.100 0.112 0.000 0.984 41 R CB -1.089 29.243 30.300 0.052 0.000 0.884 41 R HN 0.306 nan 8.270 nan 0.000 0.447 42 Y N -0.088 120.129 120.300 -0.138 0.000 2.269 42 Y HA 0.295 4.835 4.550 -0.018 0.000 0.294 42 Y C 1.846 177.608 175.900 -0.230 0.000 1.120 42 Y CA 0.896 58.840 58.100 -0.259 0.000 1.159 42 Y CB -0.399 37.734 38.460 -0.544 0.000 1.024 42 Y HN 0.136 nan 8.280 nan 0.000 0.532 43 A N 0.049 122.740 122.820 -0.214 0.000 1.832 43 A HA -0.071 4.239 4.320 -0.017 0.000 0.214 43 A C 1.652 179.147 177.584 -0.149 0.000 1.242 43 A CA 1.760 53.651 52.037 -0.243 0.000 0.603 43 A CB -0.727 18.178 19.000 -0.159 0.000 0.902 43 A HN 0.434 nan 8.150 nan 0.000 0.455 44 D N -0.670 119.726 120.400 -0.007 0.000 2.360 44 D HA 0.059 4.689 4.640 -0.017 0.000 0.210 44 D C -0.400 175.906 176.300 0.010 0.000 1.047 44 D CA 0.565 54.576 54.000 0.019 0.000 0.854 44 D CB 0.051 40.915 40.800 0.106 0.000 0.936 44 D HN 0.439 nan 8.370 nan 0.000 0.514 45 D N 1.484 121.894 120.400 0.017 0.000 2.956 45 D HA -0.160 4.470 4.640 -0.017 0.000 0.240 45 D C -1.091 175.236 176.300 0.044 0.000 1.141 45 D CA 0.670 54.681 54.000 0.018 0.000 0.820 45 D CB -1.053 39.734 40.800 -0.021 0.000 0.988 45 D HN 0.243 nan 8.370 nan 0.000 0.417 46 S N 1.115 116.869 115.700 0.090 0.000 2.603 46 S HA 0.613 5.073 4.470 -0.017 0.000 0.274 46 S C -0.894 173.789 174.600 0.139 0.000 1.168 46 S CA -1.052 57.187 58.200 0.065 0.000 0.963 46 S CB 1.629 64.807 63.200 -0.037 0.000 1.078 46 S HN 0.218 nan 8.310 nan 0.000 0.477 47 F N 2.239 122.177 119.950 -0.020 0.000 2.458 47 F HA 0.786 5.308 4.527 -0.009 0.000 0.330 47 F C -0.443 175.339 175.800 -0.029 0.000 1.082 47 F CA -0.288 57.712 58.000 -0.001 0.000 0.995 47 F CB 2.255 41.264 39.000 0.016 0.000 1.170 47 F HN 0.680 nan 8.300 nan 0.000 0.478 48 T N 7.247 121.259 114.554 -0.904 0.000 3.078 48 T HA 0.232 4.572 4.350 -0.017 0.000 0.328 48 T C -2.067 172.135 174.700 -0.830 0.000 0.987 48 T CA -0.772 60.916 62.100 -0.685 0.000 1.049 48 T CB 1.564 70.210 68.868 -0.370 0.000 1.011 48 T HN 0.350 nan 8.240 nan 0.000 0.463 49 P HA -0.062 nan 4.420 nan 0.000 0.221 49 P C 0.494 177.700 177.300 -0.157 0.000 1.141 49 P CA 0.639 63.517 63.100 -0.369 0.000 0.794 49 P CB 0.085 31.706 31.700 -0.132 0.000 0.764 50 A N -0.386 122.347 122.820 -0.146 0.000 2.386 50 A HA 0.301 4.611 4.320 -0.017 0.000 0.246 50 A C -0.260 177.389 177.584 0.108 0.000 1.089 50 A CA 0.134 52.161 52.037 -0.017 0.000 0.790 50 A CB -0.358 18.614 19.000 -0.047 0.000 1.042 50 A HN 0.109 nan 8.150 nan 0.000 0.497 51 F N 2.278 122.211 119.950 -0.028 0.000 2.532 51 F HA 0.495 5.017 4.527 -0.009 0.000 0.365 51 F C -0.940 174.874 175.800 0.024 0.000 1.112 51 F CA -1.561 56.446 58.000 0.010 0.000 1.082 51 F CB 1.089 40.108 39.000 0.033 0.000 1.319 51 F HN 0.161 nan 8.300 nan 0.000 0.457 52 V N 4.874 124.837 119.914 0.081 0.000 2.277 52 V HA 0.237 4.347 4.120 -0.017 0.000 0.269 52 V C 0.633 176.687 176.094 -0.066 0.000 1.036 52 V CA -0.704 61.530 62.300 -0.110 0.000 0.821 52 V CB 0.689 32.505 31.823 -0.011 0.000 1.052 52 V HN 0.777 nan 8.190 nan 0.000 0.462 53 S N 4.106 119.604 115.700 -0.337 0.000 2.563 53 S HA 0.037 4.497 4.470 -0.017 0.000 0.294 53 S C 0.691 175.324 174.600 0.054 0.000 1.279 53 S CA 0.029 58.211 58.200 -0.030 0.000 1.069 53 S CB 0.198 63.342 63.200 -0.093 0.000 0.828 53 S HN 0.806 nan 8.310 nan 0.000 0.497 54 T N 4.987 119.610 114.554 0.115 0.000 2.901 54 T HA 0.191 4.531 4.350 -0.017 0.000 0.301 54 T C -0.084 174.570 174.700 -0.077 0.000 1.012 54 T CA -0.418 61.702 62.100 0.033 0.000 1.135 54 T CB 0.653 69.546 68.868 0.041 0.000 0.936 54 T HN 0.477 nan 8.240 nan 0.000 0.539 55 V N 4.537 124.359 119.914 -0.152 0.000 2.322 55 V HA 0.494 4.604 4.120 -0.017 0.000 0.258 55 V C 1.370 177.119 176.094 -0.575 0.000 1.074 55 V CA 0.629 62.723 62.300 -0.343 0.000 0.909 55 V CB -0.479 31.273 31.823 -0.119 0.000 1.090 55 V HN 1.262 nan 8.190 nan 0.000 0.486 56 G N 5.613 113.666 108.800 -1.246 0.000 3.377 56 G HA2 -0.258 3.692 3.960 -0.017 0.000 0.304 56 G HA3 -0.258 3.692 3.960 -0.017 0.000 0.304 56 G C -0.176 174.577 174.900 -0.245 0.000 1.366 56 G CA 0.722 45.380 45.100 -0.737 0.000 1.020 56 G HN 1.140 nan 8.290 nan 0.000 0.621 57 I N -1.478 119.022 120.570 -0.117 0.000 3.191 57 I HA 0.980 5.140 4.170 -0.017 0.000 0.313 57 I C -0.748 175.369 176.117 -0.001 0.000 1.193 57 I CA -1.159 60.133 61.300 -0.013 0.000 0.968 57 I CB 1.975 39.969 38.000 -0.009 0.000 1.262 57 I HN 0.719 nan 8.210 nan 0.000 0.456 58 D N 0.084 120.505 120.400 0.035 0.000 2.694 58 D HA 0.730 5.360 4.640 -0.017 0.000 0.260 58 D C -1.724 174.493 176.300 -0.138 0.000 1.250 58 D CA -0.286 53.653 54.000 -0.102 0.000 0.763 58 D CB 1.821 42.526 40.800 -0.158 0.000 1.311 58 D HN 0.699 nan 8.370 nan 0.000 0.420 59 F N -0.848 118.811 119.950 -0.486 0.000 2.711 59 F HA 0.762 5.283 4.527 -0.011 0.000 0.313 59 F C -1.484 174.023 175.800 -0.488 0.000 1.141 59 F CA -0.840 56.765 58.000 -0.658 0.000 0.941 59 F CB 1.392 39.519 39.000 -1.455 0.000 1.349 59 F HN 0.189 nan 8.300 nan 0.000 0.464 60 K N 1.169 121.452 120.400 -0.194 0.000 2.482 60 K HA 0.772 5.082 4.320 -0.017 0.000 0.257 60 K C -1.918 174.639 176.600 -0.072 0.000 0.969 60 K CA -1.170 54.999 56.287 -0.196 0.000 0.842 60 K CB 3.142 35.501 32.500 -0.235 0.000 1.359 60 K HN 0.550 nan 8.250 nan 0.000 0.441 61 V N 1.816 121.681 119.914 -0.081 0.000 2.628 61 V HA 0.499 4.609 4.120 -0.017 0.000 0.306 61 V C -0.801 175.220 176.094 -0.123 0.000 1.045 61 V CA -0.694 61.555 62.300 -0.085 0.000 0.905 61 V CB 1.740 33.530 31.823 -0.055 0.000 0.997 61 V HN 0.691 nan 8.190 nan 0.000 0.436 62 K N 2.185 122.498 120.400 -0.145 0.000 2.588 62 K HA 0.514 4.824 4.320 -0.017 0.000 0.250 62 K C -1.106 175.397 176.600 -0.163 0.000 0.972 62 K CA -0.353 55.835 56.287 -0.165 0.000 0.821 62 K CB 2.004 34.370 32.500 -0.224 0.000 1.249 62 K HN 0.706 nan 8.250 nan 0.000 0.442 63 T N 5.200 119.670 114.554 -0.139 0.000 2.799 63 T HA 0.499 4.839 4.350 -0.017 0.000 0.286 63 T C 0.018 174.672 174.700 -0.078 0.000 0.973 63 T CA -0.580 61.444 62.100 -0.126 0.000 1.035 63 T CB 0.297 69.124 68.868 -0.068 0.000 0.932 63 T HN 0.582 nan 8.240 nan 0.000 0.469 64 I N -0.078 120.457 120.570 -0.059 0.000 3.042 64 I HA 0.712 4.872 4.170 -0.017 0.000 0.310 64 I C -1.757 174.391 176.117 0.052 0.000 1.117 64 I CA -1.545 59.752 61.300 -0.004 0.000 1.003 64 I CB 2.310 40.307 38.000 -0.004 0.000 1.228 64 I HN 0.514 nan 8.210 nan 0.000 0.443 65 Y N 3.396 123.674 120.300 -0.037 0.000 2.376 65 Y HA 0.648 5.188 4.550 -0.017 0.000 0.326 65 Y C -0.730 175.166 175.900 -0.007 0.000 0.970 65 Y CA -0.490 57.593 58.100 -0.028 0.000 1.248 65 Y CB 0.835 39.282 38.460 -0.023 0.000 1.117 65 Y HN 0.710 nan 8.280 nan 0.000 0.476 66 R N 4.227 124.513 120.500 -0.355 0.000 2.698 66 R HA 0.326 4.656 4.340 -0.017 0.000 0.275 66 R C -0.739 175.405 176.300 -0.260 0.000 1.001 66 R CA -0.482 55.493 56.100 -0.209 0.000 0.896 66 R CB 1.047 31.317 30.300 -0.051 0.000 1.218 66 R HN 0.851 nan 8.270 nan 0.000 0.462 67 N N 3.009 121.618 118.700 -0.152 0.000 2.740 67 N HA -0.184 4.546 4.740 -0.017 0.000 0.248 67 N C -1.117 174.293 175.510 -0.167 0.000 1.062 67 N CA 1.607 54.602 53.050 -0.092 0.000 0.704 67 N CB -0.896 37.584 38.487 -0.010 0.000 0.968 67 N HN 0.871 nan 8.380 nan 0.000 0.547 68 D N -1.946 118.275 120.400 -0.299 0.000 2.837 68 D HA -0.189 4.441 4.640 -0.017 0.000 0.230 68 D C -0.216 175.849 176.300 -0.392 0.000 1.152 68 D CA 1.359 55.189 54.000 -0.284 0.000 0.736 68 D CB -0.413 40.364 40.800 -0.038 0.000 1.084 68 D HN 0.502 nan 8.370 nan 0.000 0.429 69 K N -0.079 119.918 120.400 -0.672 0.000 2.498 69 K HA 0.412 4.722 4.320 -0.017 0.000 0.254 69 K C 0.134 176.450 176.600 -0.474 0.000 0.933 69 K CA -0.624 55.389 56.287 -0.456 0.000 0.806 69 K CB 2.000 34.318 32.500 -0.303 0.000 1.301 69 K HN -0.046 nan 8.250 nan 0.000 0.432 70 R N 2.234 122.618 120.500 -0.193 0.000 2.216 70 R HA 0.431 4.761 4.340 -0.017 0.000 0.332 70 R C -0.012 176.210 176.300 -0.131 0.000 1.056 70 R CA -0.244 55.854 56.100 -0.003 0.000 0.901 70 R CB 0.212 30.600 30.300 0.147 0.000 1.039 70 R HN 0.447 nan 8.270 nan 0.000 0.456 71 I N 2.871 123.343 120.570 -0.163 0.000 2.389 71 I HA 0.239 4.399 4.170 -0.017 0.000 0.288 71 I C -0.024 175.907 176.117 -0.309 0.000 0.999 71 I CA -0.697 60.435 61.300 -0.280 0.000 1.129 71 I CB 1.842 39.627 38.000 -0.358 0.000 1.288 71 I HN 0.318 nan 8.210 nan 0.000 0.444 72 K N 7.381 127.495 120.400 -0.477 0.000 2.248 72 K HA 0.542 4.852 4.320 -0.017 0.000 0.281 72 K C -1.193 175.187 176.600 -0.367 0.000 1.054 72 K CA -0.453 55.498 56.287 -0.561 0.000 0.903 72 K CB 0.771 32.570 32.500 -1.169 0.000 1.077 72 K HN 0.574 nan 8.250 nan 0.000 0.474 73 L N 4.661 125.750 121.223 -0.224 0.000 2.272 73 L HA 0.299 4.629 4.340 -0.017 0.000 0.289 73 L C -0.118 176.702 176.870 -0.083 0.000 1.032 73 L CA -0.588 54.199 54.840 -0.089 0.000 0.810 73 L CB 1.540 43.592 42.059 -0.012 0.000 1.205 73 L HN 0.640 nan 8.230 nan 0.000 0.422 74 Q N 4.760 124.539 119.800 -0.035 0.000 2.465 74 Q HA 0.438 4.768 4.340 -0.017 0.000 0.237 74 Q C -0.971 175.030 176.000 0.002 0.000 1.051 74 Q CA -0.419 55.342 55.803 -0.070 0.000 0.874 74 Q CB 0.842 29.536 28.738 -0.073 0.000 1.207 74 Q HN 0.610 nan 8.270 nan 0.000 0.508 75 I N 4.185 124.732 120.570 -0.038 0.000 2.297 75 I HA 0.238 4.398 4.170 -0.017 0.000 0.291 75 I C -0.736 175.376 176.117 -0.009 0.000 1.033 75 I CA -0.648 60.681 61.300 0.049 0.000 1.253 75 I CB 0.404 38.435 38.000 0.051 0.000 1.396 75 I HN 0.513 nan 8.210 nan 0.000 0.476 76 W N 4.950 126.245 121.300 -0.010 0.000 2.365 76 W HA 0.314 4.964 4.660 -0.016 0.000 0.316 76 W C 0.096 176.595 176.519 -0.034 0.000 1.164 76 W CA -0.320 57.016 57.345 -0.015 0.000 1.204 76 W CB 0.540 29.941 29.460 -0.099 0.000 1.213 76 W HN 0.358 nan 8.180 nan 0.000 0.539 77 D N 1.973 122.464 120.400 0.151 0.000 2.414 77 D HA 0.315 4.946 4.640 -0.017 0.000 0.232 77 D C -0.242 176.109 176.300 0.086 0.000 1.070 77 D CA -0.318 53.726 54.000 0.073 0.000 0.839 77 D CB 0.865 41.656 40.800 -0.014 0.000 1.079 77 D HN 0.258 nan 8.370 nan 0.000 0.521 78 T N 0.666 115.268 114.554 0.081 0.000 2.934 78 T HA 0.730 5.070 4.350 -0.017 0.000 0.283 78 T C 0.307 175.061 174.700 0.090 0.000 1.005 78 T CA -1.016 61.141 62.100 0.095 0.000 1.041 78 T CB 1.594 70.546 68.868 0.139 0.000 1.042 78 T HN 0.397 nan 8.240 nan 0.000 0.505 79 A N 1.014 123.901 122.820 0.111 0.000 2.409 79 A HA 0.606 4.916 4.320 -0.017 0.000 0.262 79 A C 1.461 179.207 177.584 0.271 0.000 1.113 79 A CA -0.249 51.889 52.037 0.169 0.000 0.790 79 A CB -0.078 19.004 19.000 0.137 0.000 1.046 79 A HN 1.155 nan 8.150 nan 0.000 0.496 80 G N 1.965 110.926 108.800 0.268 0.000 2.494 80 G HA2 0.144 4.094 3.960 -0.017 0.000 0.216 80 G HA3 0.144 4.094 3.960 -0.017 0.000 0.216 80 G C 0.646 175.800 174.900 0.423 0.000 1.140 80 G CA -0.140 45.158 45.100 0.329 0.000 0.801 80 G HN 0.637 nan 8.290 nan 0.000 0.536 81 L N 1.040 122.480 121.223 0.360 0.000 2.525 81 L HA 0.036 4.366 4.340 -0.017 0.000 0.278 81 L C 1.698 178.707 176.870 0.232 0.000 1.218 81 L CA -0.128 54.880 54.840 0.279 0.000 0.878 81 L CB 0.790 42.992 42.059 0.238 0.000 1.127 81 L HN 0.273 nan 8.230 nan 0.000 0.492 82 E N 2.757 123.042 120.200 0.142 0.000 2.396 82 E HA -0.230 4.110 4.350 -0.017 0.000 0.200 82 E C 2.030 178.638 176.600 0.013 0.000 1.023 82 E CA 0.751 57.195 56.400 0.072 0.000 0.857 82 E CB 0.158 29.869 29.700 0.019 0.000 0.775 82 E HN 0.536 nan 8.360 nan 0.000 0.525 83 R N -0.432 120.033 120.500 -0.059 0.000 2.081 83 R HA -0.158 4.172 4.340 -0.017 0.000 0.235 83 R C 0.834 176.967 176.300 -0.279 0.000 1.131 83 R CA 1.489 57.434 56.100 -0.259 0.000 0.960 83 R CB -0.081 29.908 30.300 -0.518 0.000 0.856 83 R HN 0.251 nan 8.270 nan 0.000 0.436 84 Y N -0.148 120.207 120.300 0.092 0.000 2.583 84 Y HA 0.223 4.762 4.550 -0.018 0.000 0.294 84 Y C 1.683 177.635 175.900 0.087 0.000 1.170 84 Y CA -0.382 57.774 58.100 0.092 0.000 1.265 84 Y CB 0.031 38.559 38.460 0.114 0.000 1.119 84 Y HN 0.020 nan 8.280 nan 0.000 0.522 85 R N 0.533 121.131 120.500 0.163 0.000 2.115 85 R HA -0.186 4.144 4.340 -0.017 0.000 0.239 85 R C 2.005 178.299 176.300 -0.010 0.000 1.133 85 R CA 2.590 58.744 56.100 0.090 0.000 0.935 85 R CB -0.822 29.491 30.300 0.022 0.000 0.853 85 R HN 0.232 nan 8.270 nan 0.000 0.433 86 T N 0.768 115.311 114.554 -0.017 0.000 2.720 86 T HA -0.144 4.196 4.350 -0.017 0.000 0.268 86 T C 1.722 176.396 174.700 -0.043 0.000 1.037 86 T CA 1.540 63.597 62.100 -0.072 0.000 1.144 86 T CB -0.284 68.569 68.868 -0.024 0.000 0.864 86 T HN 0.370 nan 8.240 nan 0.000 0.444 87 I N 1.333 121.951 120.570 0.079 0.000 2.353 87 I HA -0.166 3.994 4.170 -0.017 0.000 0.248 87 I C 2.539 178.793 176.117 0.228 0.000 1.119 87 I CA 1.570 62.961 61.300 0.151 0.000 1.417 87 I CB -0.269 37.868 38.000 0.227 0.000 1.078 87 I HN 0.364 nan 8.210 nan 0.000 0.421 88 T N -2.069 112.608 114.554 0.204 0.000 2.896 88 T HA -0.128 4.212 4.350 -0.017 0.000 0.263 88 T C 1.869 176.693 174.700 0.205 0.000 1.050 88 T CA 1.433 63.697 62.100 0.273 0.000 1.140 88 T CB -1.226 67.820 68.868 0.298 0.000 0.877 88 T HN 0.506 nan 8.240 nan 0.000 0.457 89 T N 0.460 114.895 114.554 -0.197 0.000 2.962 89 T HA 0.242 4.582 4.350 -0.017 0.000 0.270 89 T C 2.250 176.645 174.700 -0.508 0.000 1.088 89 T CA 0.749 62.342 62.100 -0.844 0.000 1.127 89 T CB -0.682 67.362 68.868 -1.374 0.000 0.883 89 T HN 0.495 nan 8.240 nan 0.000 0.493 90 A N 0.453 123.122 122.820 -0.252 0.000 2.067 90 A HA 0.075 4.385 4.320 -0.017 0.000 0.219 90 A C 1.718 179.164 177.584 -0.231 0.000 1.158 90 A CA 0.735 52.633 52.037 -0.231 0.000 0.661 90 A CB -0.909 17.936 19.000 -0.258 0.000 0.801 90 A HN 0.653 nan 8.150 nan 0.000 0.452 91 Y N -2.612 117.663 120.300 -0.042 0.000 2.466 91 Y HA 0.098 4.639 4.550 -0.015 0.000 0.272 91 Y C 1.655 177.569 175.900 0.023 0.000 1.169 91 Y CA -0.161 57.855 58.100 -0.140 0.000 1.285 91 Y CB -0.148 38.066 38.460 -0.411 0.000 1.078 91 Y HN 0.353 nan 8.280 nan 0.000 0.523 92 Y N 0.818 121.172 120.300 0.089 0.000 2.163 92 Y HA -0.211 4.328 4.550 -0.018 0.000 0.288 92 Y C 2.323 178.369 175.900 0.243 0.000 1.136 92 Y CA 1.250 59.491 58.100 0.235 0.000 1.147 92 Y CB -0.675 38.015 38.460 0.383 0.000 0.987 92 Y HN 0.160 nan 8.280 nan 0.000 0.509 93 R N -0.597 120.146 120.500 0.406 0.000 2.316 93 R HA -0.088 4.242 4.340 -0.017 0.000 0.232 93 R C 1.994 178.549 176.300 0.425 0.000 1.137 93 R CA 1.383 57.776 56.100 0.489 0.000 1.012 93 R CB -1.003 29.573 30.300 0.460 0.000 0.859 93 R HN 0.312 nan 8.270 nan 0.000 0.474 94 G N 0.376 109.272 108.800 0.161 0.000 2.887 94 G HA2 0.307 4.257 3.960 -0.017 0.000 0.211 94 G HA3 0.307 4.257 3.960 -0.017 0.000 0.211 94 G C 0.558 175.431 174.900 -0.044 0.000 1.152 94 G CA 0.142 45.251 45.100 0.016 0.000 0.769 94 G HN 0.471 nan 8.290 nan 0.000 0.541 98 F N 0.115 119.947 119.950 -0.197 0.000 2.546 98 F HA 0.709 5.226 4.527 -0.017 0.000 0.320 98 F C 0.372 176.017 175.800 -0.258 0.000 1.076 98 F CA -0.946 56.914 58.000 -0.233 0.000 0.928 98 F CB 2.540 41.373 39.000 -0.278 0.000 1.189 98 F HN 0.239 nan 8.300 nan 0.000 0.465 99 I N 4.116 124.644 120.570 -0.070 0.000 2.437 99 I HA 0.314 4.474 4.170 -0.017 0.000 0.279 99 I C -0.693 175.318 176.117 -0.175 0.000 1.028 99 I CA -0.262 60.916 61.300 -0.203 0.000 1.142 99 I CB 1.212 39.012 38.000 -0.334 0.000 1.266 99 I HN 0.432 nan 8.210 nan 0.000 0.461 103 D N 2.203 122.760 120.400 0.261 0.000 2.225 103 D HA 0.245 4.875 4.640 -0.017 0.000 0.248 103 D C 1.034 177.494 176.300 0.266 0.000 1.096 103 D CA -0.310 53.771 54.000 0.134 0.000 0.863 103 D CB 1.512 42.384 40.800 0.119 0.000 1.156 103 D HN 0.806 nan 8.370 nan 0.000 0.450 104 I N 1.203 121.843 120.570 0.116 0.000 3.334 104 I HA -0.035 4.125 4.170 -0.017 0.000 0.282 104 I C 1.204 177.384 176.117 0.106 0.000 1.313 104 I CA 0.717 62.117 61.300 0.167 0.000 1.396 104 I CB -0.248 37.797 38.000 0.074 0.000 1.054 104 I HN 0.254 nan 8.210 nan 0.000 0.495 105 T N -2.468 112.143 114.554 0.095 0.000 3.129 105 T HA 0.198 4.538 4.350 -0.017 0.000 0.267 105 T C 0.386 175.134 174.700 0.081 0.000 1.018 105 T CA -0.505 61.635 62.100 0.067 0.000 0.903 105 T CB -0.380 68.516 68.868 0.048 0.000 1.067 105 T HN 0.385 nan 8.240 nan 0.000 0.549 106 N N 1.161 119.935 118.700 0.123 0.000 2.577 106 N HA 0.197 4.927 4.740 -0.017 0.000 0.275 106 N C 0.399 176.006 175.510 0.161 0.000 1.091 106 N CA -0.136 52.992 53.050 0.130 0.000 0.843 106 N CB 2.312 40.882 38.487 0.137 0.000 1.295 106 N HN 0.121 nan 8.380 nan 0.000 0.530 107 E N 2.410 122.681 120.200 0.119 0.000 2.058 107 E HA -0.220 4.120 4.350 -0.017 0.000 0.194 107 E C 1.197 177.896 176.600 0.165 0.000 0.997 107 E CA 1.651 58.131 56.400 0.133 0.000 0.801 107 E CB 0.186 29.937 29.700 0.085 0.000 0.746 107 E HN 0.667 nan 8.360 nan 0.000 0.450 108 E N 0.218 120.495 120.200 0.128 0.000 2.049 108 E HA -0.207 4.133 4.350 -0.017 0.000 0.198 108 E C 2.061 178.751 176.600 0.150 0.000 1.007 108 E CA 2.142 58.611 56.400 0.116 0.000 0.809 108 E CB -0.750 29.010 29.700 0.100 0.000 0.749 108 E HN 0.306 nan 8.360 nan 0.000 0.450 109 S N -0.617 115.203 115.700 0.200 0.000 2.402 109 S HA -0.204 4.256 4.470 -0.017 0.000 0.233 109 S C 2.088 176.847 174.600 0.265 0.000 1.030 109 S CA 1.240 59.599 58.200 0.265 0.000 1.003 109 S CB -0.804 62.571 63.200 0.291 0.000 0.813 109 S HN 0.390 nan 8.310 nan 0.000 0.477 110 F N 3.331 123.295 119.950 0.023 0.000 2.293 110 F HA 0.167 4.684 4.527 -0.017 0.000 0.297 110 F C 1.949 177.664 175.800 -0.140 0.000 1.089 110 F CA 0.957 58.807 58.000 -0.251 0.000 1.377 110 F CB -0.426 38.336 39.000 -0.397 0.000 1.051 110 F HN 0.145 nan 8.300 nan 0.000 0.511 111 N N 0.692 119.352 118.700 -0.067 0.000 2.331 111 N HA -0.069 4.661 4.740 -0.017 0.000 0.180 111 N C 1.950 177.382 175.510 -0.130 0.000 1.019 111 N CA 1.107 54.075 53.050 -0.137 0.000 0.881 111 N CB -0.450 38.024 38.487 -0.021 0.000 0.972 111 N HN 0.388 nan 8.380 nan 0.000 0.435 112 A N 0.801 123.607 122.820 -0.023 0.000 2.066 112 A HA 0.013 4.323 4.320 -0.017 0.000 0.218 112 A C 2.422 180.057 177.584 0.086 0.000 1.157 112 A CA 0.450 52.500 52.037 0.021 0.000 0.670 112 A CB -0.475 18.628 19.000 0.172 0.000 0.804 112 A HN 0.041 nan 8.150 nan 0.000 0.453 113 V N 0.167 120.119 119.914 0.064 0.000 2.250 113 V HA -0.403 3.707 4.120 -0.017 0.000 0.253 113 V C 2.784 178.929 176.094 0.084 0.000 1.065 113 V CA 2.658 65.032 62.300 0.123 0.000 1.039 113 V CB -0.801 30.936 31.823 -0.143 0.000 0.647 113 V HN 0.757 nan 8.190 nan 0.000 0.446 114 Q N 0.168 119.922 119.800 -0.077 0.000 2.096 114 Q HA -0.265 4.065 4.340 -0.017 0.000 0.208 114 Q C 1.746 177.736 176.000 -0.018 0.000 0.993 114 Q CA 2.553 58.320 55.803 -0.061 0.000 0.862 114 Q CB -0.553 28.116 28.738 -0.116 0.000 0.915 114 Q HN 0.708 nan 8.270 nan 0.000 0.416 115 D N -1.051 119.306 120.400 -0.072 0.000 2.084 115 D HA -0.165 4.465 4.640 -0.017 0.000 0.194 115 D C 1.578 177.830 176.300 -0.079 0.000 0.990 115 D CA 1.393 55.306 54.000 -0.145 0.000 0.826 115 D CB -0.702 39.911 40.800 -0.311 0.000 0.971 115 D HN 0.437 nan 8.370 nan 0.000 0.453 116 W N 1.234 122.567 121.300 0.055 0.000 2.325 116 W HA -0.175 4.474 4.660 -0.017 0.000 0.299 116 W C 2.878 179.445 176.519 0.080 0.000 1.215 116 W CA 1.115 58.515 57.345 0.092 0.000 1.244 116 W CB -0.578 28.943 29.460 0.101 0.000 1.140 116 W HN -0.081 nan 8.180 nan 0.000 0.523 117 S N -0.318 115.562 115.700 0.299 0.000 2.370 117 S HA -0.207 4.253 4.470 -0.017 0.000 0.226 117 S C 1.795 176.482 174.600 0.145 0.000 1.033 117 S CA 2.157 60.508 58.200 0.251 0.000 1.011 117 S CB -0.660 62.674 63.200 0.223 0.000 0.852 117 S HN 0.221 nan 8.310 nan 0.000 0.457 118 T N 1.293 115.898 114.554 0.085 0.000 2.708 118 T HA -0.117 4.223 4.350 -0.017 0.000 0.266 118 T C 1.911 176.639 174.700 0.047 0.000 1.037 118 T CA 1.681 63.799 62.100 0.030 0.000 1.146 118 T CB -0.526 68.332 68.868 -0.017 0.000 0.865 118 T HN 0.438 nan 8.240 nan 0.000 0.435 119 Q N 0.649 120.513 119.800 0.106 0.000 2.152 119 Q HA -0.080 4.250 4.340 -0.017 0.000 0.206 119 Q C 2.016 178.192 176.000 0.292 0.000 0.985 119 Q CA 1.574 57.505 55.803 0.212 0.000 0.863 119 Q CB -0.534 28.399 28.738 0.325 0.000 0.904 119 Q HN 0.589 nan 8.270 nan 0.000 0.422 120 I N -0.266 120.427 120.570 0.205 0.000 2.286 120 I HA -0.232 3.928 4.170 -0.017 0.000 0.245 120 I C 1.983 178.102 176.117 0.003 0.000 1.104 120 I CA 0.813 62.124 61.300 0.018 0.000 1.397 120 I CB -0.264 37.505 38.000 -0.385 0.000 1.072 120 I HN 0.101 nan 8.210 nan 0.000 0.417 121 K N 0.437 120.836 120.400 -0.002 0.000 2.147 121 K HA -0.099 4.211 4.320 -0.017 0.000 0.205 121 K C 2.058 178.606 176.600 -0.087 0.000 1.049 121 K CA 1.450 57.718 56.287 -0.031 0.000 0.936 121 K CB -0.597 31.890 32.500 -0.022 0.000 0.722 121 K HN 0.330 nan 8.250 nan 0.000 0.446 122 T N 0.087 114.568 114.554 -0.122 0.000 2.735 122 T HA -0.075 4.265 4.350 -0.017 0.000 0.256 122 T C 1.417 175.873 174.700 -0.406 0.000 1.042 122 T CA 1.119 63.029 62.100 -0.316 0.000 1.147 122 T CB -0.262 68.322 68.868 -0.473 0.000 0.865 122 T HN 0.156 nan 8.240 nan 0.000 0.421 123 Y N 1.989 122.264 120.300 -0.041 0.000 2.461 123 Y HA 0.373 4.915 4.550 -0.015 0.000 0.277 123 Y C 1.294 177.255 175.900 0.102 0.000 1.182 123 Y CA -0.682 57.400 58.100 -0.031 0.000 1.276 123 Y CB 0.025 38.395 38.460 -0.150 0.000 1.087 123 Y HN 0.159 nan 8.280 nan 0.000 0.519 124 S N -2.172 113.646 115.700 0.198 0.000 2.671 124 S HA 0.370 4.830 4.470 -0.017 0.000 0.299 124 S C -0.458 174.184 174.600 0.070 0.000 1.116 124 S CA -1.016 57.346 58.200 0.270 0.000 0.912 124 S CB 1.275 64.720 63.200 0.408 0.000 1.130 124 S HN 0.239 nan 8.310 nan 0.000 0.501 125 W N 1.098 122.472 121.300 0.123 0.000 1.992 125 W HA 0.207 4.857 4.660 -0.018 0.000 0.360 125 W C 0.767 177.315 176.519 0.049 0.000 1.369 125 W CA 0.023 57.407 57.345 0.064 0.000 1.403 125 W CB 0.467 29.953 29.460 0.045 0.000 1.215 125 W HN 0.855 nan 8.180 nan 0.000 0.643 126 D N 0.194 120.752 120.400 0.263 0.000 2.103 126 D HA -0.164 4.466 4.640 -0.017 0.000 0.199 126 D C 1.268 177.645 176.300 0.129 0.000 0.978 126 D CA 1.443 55.530 54.000 0.145 0.000 0.829 126 D CB -0.251 40.620 40.800 0.117 0.000 0.981 126 D HN 0.339 nan 8.370 nan 0.000 0.464 127 N N 1.190 119.973 118.700 0.138 0.000 2.520 127 N HA -0.006 4.724 4.740 -0.017 0.000 0.185 127 N C 0.436 175.979 175.510 0.056 0.000 1.068 127 N CA 0.310 53.400 53.050 0.067 0.000 0.911 127 N CB -0.165 38.335 38.487 0.021 0.000 0.961 127 N HN 0.086 nan 8.380 nan 0.000 0.446 128 A N 0.969 123.859 122.820 0.117 0.000 2.572 128 A HA -0.088 4.222 4.320 -0.017 0.000 0.256 128 A C 0.220 177.846 177.584 0.069 0.000 1.041 128 A CA 0.323 52.445 52.037 0.141 0.000 0.790 128 A CB 0.080 19.251 19.000 0.286 0.000 0.947 128 A HN 0.114 nan 8.150 nan 0.000 0.518 129 Q N 1.269 121.085 119.800 0.026 0.000 2.243 129 Q HA 0.511 4.841 4.340 -0.017 0.000 0.252 129 Q C -0.535 175.428 176.000 -0.061 0.000 0.909 129 Q CA -0.227 55.558 55.803 -0.029 0.000 0.922 129 Q CB 1.684 30.390 28.738 -0.054 0.000 1.215 129 Q HN 0.482 nan 8.270 nan 0.000 0.427 130 V N 3.681 123.464 119.914 -0.219 0.000 2.656 130 V HA 0.504 4.614 4.120 -0.017 0.000 0.307 130 V C -0.305 175.587 176.094 -0.338 0.000 1.051 130 V CA -0.724 61.319 62.300 -0.428 0.000 0.893 130 V CB 2.059 33.199 31.823 -1.138 0.000 0.999 130 V HN 0.574 nan 8.190 nan 0.000 0.426 131 L N 4.839 125.940 121.223 -0.203 0.000 2.356 131 L HA 0.538 4.868 4.340 -0.017 0.000 0.277 131 L C -0.873 176.006 176.870 0.015 0.000 0.996 131 L CA -0.746 54.063 54.840 -0.051 0.000 0.822 131 L CB 1.915 43.898 42.059 -0.127 0.000 1.256 131 L HN 0.476 nan 8.230 nan 0.000 0.413 132 L N 5.086 126.455 121.223 0.244 0.000 2.260 132 L HA 0.434 4.764 4.340 -0.017 0.000 0.289 132 L C -0.572 176.435 176.870 0.228 0.000 1.057 132 L CA 0.057 55.107 54.840 0.351 0.000 0.811 132 L CB 1.332 43.765 42.059 0.623 0.000 1.184 132 L HN 0.263 nan 8.230 nan 0.000 0.429 133 V N 4.851 124.770 119.914 0.007 0.000 2.409 133 V HA 0.597 4.707 4.120 -0.017 0.000 0.291 133 V C 0.619 176.466 176.094 -0.412 0.000 1.020 133 V CA -0.474 61.685 62.300 -0.234 0.000 0.848 133 V CB 1.445 32.989 31.823 -0.465 0.000 0.990 133 V HN 0.880 nan 8.190 nan 0.000 0.430 134 G N 3.153 111.665 108.800 -0.481 0.000 2.475 134 G HA2 0.361 4.311 3.960 -0.017 0.000 0.322 134 G HA3 0.361 4.311 3.960 -0.017 0.000 0.322 134 G C -0.312 174.321 174.900 -0.446 0.000 1.044 134 G CA -0.316 44.278 45.100 -0.843 0.000 1.047 134 G HN 0.620 nan 8.290 nan 0.000 0.436 135 N N 1.293 119.747 118.700 -0.411 0.000 2.463 135 N HA 0.282 5.012 4.740 -0.017 0.000 0.270 135 N C 0.648 176.100 175.510 -0.097 0.000 1.205 135 N CA -0.404 52.532 53.050 -0.190 0.000 0.974 135 N CB 0.471 38.860 38.487 -0.163 0.000 1.197 135 N HN 0.526 nan 8.380 nan 0.000 0.504 136 K N -0.270 120.108 120.400 -0.038 0.000 3.251 136 K HA -0.162 4.148 4.320 -0.017 0.000 0.282 136 K C 0.458 177.044 176.600 -0.023 0.000 1.201 136 K CA 0.756 57.028 56.287 -0.024 0.000 0.827 136 K CB -2.697 29.800 32.500 -0.006 0.000 1.286 136 K HN 0.698 nan 8.250 nan 0.000 0.503 137 C N 0.192 119.476 119.300 -0.027 0.000 2.526 137 C HA 0.015 4.465 4.460 -0.017 0.000 0.286 137 C C 1.048 176.029 174.990 -0.015 0.000 1.416 137 C CA -0.087 58.922 59.018 -0.016 0.000 1.671 137 C CB -1.337 26.393 27.740 -0.016 0.000 1.650 137 C HN 0.430 nan 8.230 nan 0.000 0.590 141 D N 1.032 121.438 120.400 0.010 0.000 2.194 141 D HA -0.073 4.557 4.640 -0.017 0.000 0.204 141 D C 0.667 176.975 176.300 0.013 0.000 0.964 141 D CA 0.962 54.969 54.000 0.011 0.000 0.846 141 D CB 0.327 41.135 40.800 0.013 0.000 0.962 141 D HN 0.107 nan 8.370 nan 0.000 0.490 142 E N 0.327 120.537 120.200 0.016 0.000 2.451 142 E HA 0.080 4.420 4.350 -0.017 0.000 0.194 142 E C 0.379 176.991 176.600 0.020 0.000 1.027 142 E CA -0.229 56.183 56.400 0.020 0.000 0.914 142 E CB 0.161 29.876 29.700 0.026 0.000 1.054 142 E HN 0.082 nan 8.360 nan 0.000 0.461 143 R N 1.355 121.864 120.500 0.015 0.000 2.484 143 R HA 0.049 4.379 4.340 -0.017 0.000 0.293 143 R C 0.723 177.025 176.300 0.002 0.000 1.023 143 R CA 0.252 56.359 56.100 0.012 0.000 1.037 143 R CB 0.521 30.826 30.300 0.008 0.000 0.951 143 R HN 0.151 nan 8.270 nan 0.000 0.418 144 V N 1.856 121.769 119.914 -0.003 0.000 3.572 144 V HA 0.229 4.339 4.120 -0.017 0.000 0.260 144 V C 0.107 176.158 176.094 -0.072 0.000 1.324 144 V CA -0.134 62.154 62.300 -0.020 0.000 1.068 144 V CB 0.813 32.636 31.823 0.001 0.000 0.837 144 V HN 0.321 nan 8.190 nan 0.000 0.450 145 V N 3.018 122.868 119.914 -0.107 0.000 2.398 145 V HA 0.637 4.747 4.120 -0.017 0.000 0.286 145 V C 0.480 176.473 176.094 -0.169 0.000 1.026 145 V CA 0.167 62.308 62.300 -0.265 0.000 0.868 145 V CB 1.325 32.839 31.823 -0.515 0.000 0.982 145 V HN 0.587 nan 8.190 nan 0.000 0.443 146 S N 3.073 118.668 115.700 -0.176 0.000 2.584 146 S HA 0.235 4.695 4.470 -0.017 0.000 0.273 146 S C 1.201 175.755 174.600 -0.078 0.000 1.311 146 S CA -0.146 57.999 58.200 -0.092 0.000 1.034 146 S CB 1.433 64.587 63.200 -0.077 0.000 0.939 146 S HN 0.636 nan 8.310 nan 0.000 0.513 147 S N 1.650 117.352 115.700 0.004 0.000 2.383 147 S HA -0.162 4.298 4.470 -0.017 0.000 0.229 147 S C 1.665 176.236 174.600 -0.050 0.000 1.030 147 S CA 1.693 59.937 58.200 0.073 0.000 1.002 147 S CB -0.564 62.709 63.200 0.122 0.000 0.829 147 S HN 0.875 nan 8.310 nan 0.000 0.467 148 E N 0.795 120.961 120.200 -0.057 0.000 2.204 148 E HA -0.127 4.213 4.350 -0.017 0.000 0.195 148 E C 2.308 178.835 176.600 -0.122 0.000 0.990 148 E CA 0.762 57.114 56.400 -0.079 0.000 0.821 148 E CB -0.109 29.561 29.700 -0.050 0.000 0.750 148 E HN 0.447 nan 8.360 nan 0.000 0.477 149 R N 0.114 120.530 120.500 -0.140 0.000 2.075 149 R HA -0.018 4.312 4.340 -0.017 0.000 0.226 149 R C 2.553 178.793 176.300 -0.099 0.000 1.114 149 R CA 1.005 57.035 56.100 -0.117 0.000 0.972 149 R CB -0.389 29.808 30.300 -0.172 0.000 0.869 149 R HN 0.168 nan 8.270 nan 0.000 0.437 150 G N 1.012 109.664 108.800 -0.246 0.000 2.433 150 G HA2 -0.310 3.640 3.960 -0.017 0.000 0.216 150 G HA3 -0.310 3.640 3.960 -0.017 0.000 0.216 150 G C 1.422 175.854 174.900 -0.779 0.000 1.186 150 G CA 0.627 45.546 45.100 -0.302 0.000 0.779 150 G HN 0.216 nan 8.290 nan 0.000 0.543 151 R N 0.100 119.974 120.500 -1.044 0.000 2.096 151 R HA -0.171 4.159 4.340 -0.017 0.000 0.240 151 R C 2.665 178.796 176.300 -0.282 0.000 1.139 151 R CA 2.118 57.803 56.100 -0.691 0.000 0.952 151 R CB -0.403 29.712 30.300 -0.309 0.000 0.854 151 R HN 0.545 nan 8.270 nan 0.000 0.436 152 Q N 0.060 119.745 119.800 -0.192 0.000 2.096 152 Q HA -0.201 4.129 4.340 -0.017 0.000 0.204 152 Q C 2.063 178.022 176.000 -0.068 0.000 0.982 152 Q CA 1.626 57.374 55.803 -0.093 0.000 0.850 152 Q CB -0.091 28.604 28.738 -0.071 0.000 0.901 152 Q HN 0.325 nan 8.270 nan 0.000 0.422 153 L N 0.459 121.635 121.223 -0.079 0.000 2.027 153 L HA -0.025 4.305 4.340 -0.017 0.000 0.206 153 L C 2.238 179.062 176.870 -0.076 0.000 1.074 153 L CA 2.149 56.941 54.840 -0.081 0.000 0.745 153 L CB -1.054 40.950 42.059 -0.092 0.000 0.898 153 L HN 0.253 nan 8.230 nan 0.000 0.433 154 A N -0.530 122.250 122.820 -0.066 0.000 1.892 154 A HA -0.264 4.046 4.320 -0.017 0.000 0.218 154 A C 1.967 179.532 177.584 -0.032 0.000 1.188 154 A CA 2.129 54.173 52.037 0.012 0.000 0.631 154 A CB -0.955 18.141 19.000 0.160 0.000 0.822 154 A HN 0.549 nan 8.150 nan 0.000 0.447 155 D N -1.506 118.883 120.400 -0.019 0.000 2.144 155 D HA -0.143 4.487 4.640 -0.017 0.000 0.199 155 D C 1.777 178.050 176.300 -0.045 0.000 0.984 155 D CA 1.412 55.405 54.000 -0.011 0.000 0.834 155 D CB -0.555 40.244 40.800 -0.002 0.000 0.955 155 D HN 0.691 nan 8.370 nan 0.000 0.465 156 H N 0.325 119.312 119.070 -0.139 0.000 2.495 156 H HA 0.053 4.599 4.556 -0.017 0.000 0.287 156 H C 1.651 176.840 175.328 -0.231 0.000 1.033 156 H CA 0.704 56.660 56.048 -0.153 0.000 1.307 156 H CB 0.107 29.785 29.762 -0.140 0.000 1.401 156 H HN 0.154 nan 8.280 nan 0.000 0.555 157 L N -0.852 120.176 121.223 -0.326 0.000 2.585 157 L HA 0.189 4.519 4.340 -0.017 0.000 0.226 157 L C 1.456 177.916 176.870 -0.684 0.000 1.113 157 L CA 0.529 54.965 54.840 -0.673 0.000 0.876 157 L CB 0.519 41.855 42.059 -1.204 0.000 1.072 157 L HN 0.420 nan 8.230 nan 0.000 0.468 158 G N 0.180 108.788 108.800 -0.319 0.000 2.149 158 G HA2 -0.260 3.690 3.960 -0.017 0.000 0.235 158 G HA3 -0.260 3.690 3.960 -0.017 0.000 0.235 158 G C -0.119 174.968 174.900 0.313 0.000 1.018 158 G CA -0.281 44.810 45.100 -0.016 0.000 0.728 158 G HN 0.091 nan 8.290 nan 0.000 0.508 159 F N 0.369 120.362 119.950 0.072 0.000 2.483 159 F HA 0.634 5.151 4.527 -0.016 0.000 0.329 159 F C 0.742 176.633 175.800 0.153 0.000 1.064 159 F CA -2.356 55.707 58.000 0.105 0.000 0.986 159 F CB 0.792 39.865 39.000 0.122 0.000 1.218 159 F HN -0.006 nan 8.300 nan 0.000 0.484 160 E N 0.756 121.185 120.200 0.381 0.000 2.349 160 E HA 0.212 4.552 4.350 -0.017 0.000 0.265 160 E C -1.409 175.467 176.600 0.460 0.000 1.064 160 E CA -0.256 56.353 56.400 0.349 0.000 0.886 160 E CB 1.605 31.501 29.700 0.328 0.000 1.036 160 E HN 0.406 nan 8.360 nan 0.000 0.413 161 F N 2.199 122.281 119.950 0.220 0.000 2.507 161 F HA 0.482 4.999 4.527 -0.017 0.000 0.325 161 F C -1.538 174.292 175.800 0.050 0.000 1.116 161 F CA -1.011 57.102 58.000 0.189 0.000 0.930 161 F CB 0.743 39.809 39.000 0.109 0.000 1.146 161 F HN 0.241 nan 8.300 nan 0.000 0.447 162 F N 3.266 122.661 119.950 -0.925 0.000 2.578 162 F HA 0.403 4.921 4.527 -0.016 0.000 0.311 162 F C -0.632 174.596 175.800 -0.954 0.000 1.094 162 F CA -0.849 56.697 58.000 -0.756 0.000 0.923 162 F CB 2.205 41.001 39.000 -0.340 0.000 1.230 162 F HN 0.404 nan 8.300 nan 0.000 0.450 163 E N 1.858 121.770 120.200 -0.479 0.000 2.165 163 E HA 0.806 5.146 4.350 -0.017 0.000 0.266 163 E C -1.293 175.254 176.600 -0.089 0.000 0.889 163 E CA -0.462 55.765 56.400 -0.289 0.000 0.756 163 E CB 1.524 31.128 29.700 -0.159 0.000 1.131 163 E HN 0.767 nan 8.360 nan 0.000 0.411 164 A N 2.822 125.614 122.820 -0.047 0.000 2.533 164 A HA 0.792 5.102 4.320 -0.017 0.000 0.293 164 A C -1.269 176.347 177.584 0.054 0.000 1.228 164 A CA -0.633 51.436 52.037 0.053 0.000 0.689 164 A CB 2.065 21.177 19.000 0.187 0.000 1.303 164 A HN 0.404 nan 8.150 nan 0.000 0.444 165 S N -1.412 114.331 115.700 0.071 0.000 2.668 165 S HA 0.556 5.016 4.470 -0.017 0.000 0.277 165 S C 0.594 175.187 174.600 -0.012 0.000 1.170 165 S CA 0.360 58.571 58.200 0.018 0.000 0.994 165 S CB 1.287 64.455 63.200 -0.053 0.000 1.051 165 S HN 1.994 nan 8.310 nan 0.000 0.484 166 A N 5.315 128.149 122.820 0.024 0.000 1.845 166 A HA -0.013 4.297 4.320 -0.017 0.000 0.215 166 A C 1.998 179.417 177.584 -0.275 0.000 1.195 166 A CA 1.860 53.878 52.037 -0.031 0.000 0.616 166 A CB -0.917 18.178 19.000 0.159 0.000 0.832 166 A HN 0.926 nan 8.150 nan 0.000 0.443 167 K N -0.235 119.754 120.400 -0.684 0.000 2.052 167 K HA -0.257 4.053 4.320 -0.017 0.000 0.215 167 K C -0.063 176.221 176.600 -0.527 0.000 1.053 167 K CA 2.220 57.741 56.287 -1.277 0.000 0.934 167 K CB -0.359 31.365 32.500 -1.293 0.000 0.717 167 K HN 0.417 nan 8.250 nan 0.000 0.450 168 D N 0.630 120.849 120.400 -0.301 0.000 2.722 168 D HA 0.043 4.673 4.640 -0.017 0.000 0.239 168 D C -0.679 175.560 176.300 -0.102 0.000 1.249 168 D CA -0.071 53.835 54.000 -0.156 0.000 0.830 168 D CB -0.317 40.417 40.800 -0.110 0.000 1.025 168 D HN 0.311 nan 8.370 nan 0.000 0.486 169 N N 1.657 120.291 118.700 -0.109 0.000 2.770 169 N HA -0.240 4.490 4.740 -0.017 0.000 0.283 169 N C -0.876 174.605 175.510 -0.049 0.000 1.009 169 N CA 0.398 53.403 53.050 -0.074 0.000 0.828 169 N CB -0.626 37.834 38.487 -0.045 0.000 0.939 169 N HN 0.528 nan 8.380 nan 0.000 0.580 170 I N 0.364 120.908 120.570 -0.044 0.000 2.466 170 I HA 0.332 4.492 4.170 -0.017 0.000 0.289 170 I C 0.387 176.514 176.117 0.017 0.000 1.026 170 I CA -0.721 60.573 61.300 -0.011 0.000 1.078 170 I CB 1.231 39.224 38.000 -0.011 0.000 1.249 170 I HN 0.405 nan 8.210 nan 0.000 0.429 171 N N 3.485 122.209 118.700 0.041 0.000 2.713 171 N HA -0.206 4.524 4.740 -0.017 0.000 0.251 171 N C 0.602 176.147 175.510 0.058 0.000 1.117 171 N CA 1.326 54.432 53.050 0.093 0.000 0.770 171 N CB -0.917 37.654 38.487 0.141 0.000 1.137 171 N HN 0.582 nan 8.380 nan 0.000 0.566 172 V N -0.147 119.743 119.914 -0.040 0.000 2.331 172 V HA -0.052 4.058 4.120 -0.017 0.000 0.242 172 V C 1.975 178.000 176.094 -0.114 0.000 1.034 172 V CA 1.972 64.129 62.300 -0.239 0.000 1.027 172 V CB -0.097 31.408 31.823 -0.531 0.000 0.667 172 V HN 0.331 nan 8.190 nan 0.000 0.457 173 K N -0.383 120.029 120.400 0.020 0.000 2.103 173 K HA -0.235 4.075 4.320 -0.017 0.000 0.207 173 K C 2.125 178.750 176.600 0.041 0.000 1.048 173 K CA 1.975 58.346 56.287 0.140 0.000 0.930 173 K CB -0.237 32.382 32.500 0.199 0.000 0.716 173 K HN 0.501 nan 8.250 nan 0.000 0.444 174 Q N -0.043 119.758 119.800 0.002 0.000 2.291 174 Q HA -0.082 4.248 4.340 -0.017 0.000 0.206 174 Q C 1.867 177.678 176.000 -0.315 0.000 0.976 174 Q CA 1.398 57.179 55.803 -0.037 0.000 0.875 174 Q CB -0.199 28.600 28.738 0.102 0.000 0.927 174 Q HN 0.227 nan 8.270 nan 0.000 0.450 175 T N -0.162 114.143 114.554 -0.414 0.000 2.698 175 T HA -0.052 4.288 4.350 -0.017 0.000 0.260 175 T C 1.167 175.536 174.700 -0.552 0.000 1.044 175 T CA 0.995 62.661 62.100 -0.723 0.000 1.149 175 T CB -0.307 68.270 68.868 -0.485 0.000 0.864 175 T HN 0.173 nan 8.240 nan 0.000 0.419 176 F N 1.817 121.539 119.950 -0.380 0.000 2.134 176 F HA -0.043 4.473 4.527 -0.017 0.000 0.299 176 F C 2.501 178.176 175.800 -0.210 0.000 1.097 176 F CA 1.023 58.800 58.000 -0.372 0.000 1.264 176 F CB -0.504 38.019 39.000 -0.796 0.000 1.001 176 F HN 0.248 nan 8.300 nan 0.000 0.479 177 E N -0.424 119.784 120.200 0.014 0.000 2.153 177 E HA -0.228 4.112 4.350 -0.017 0.000 0.194 177 E C 2.164 178.763 176.600 -0.002 0.000 0.988 177 E CA 0.855 57.280 56.400 0.042 0.000 0.811 177 E CB -0.166 29.568 29.700 0.057 0.000 0.746 177 E HN 0.150 nan 8.360 nan 0.000 0.466 178 R N 1.095 121.531 120.500 -0.107 0.000 2.093 178 R HA 0.002 4.332 4.340 -0.017 0.000 0.224 178 R C 2.105 178.368 176.300 -0.061 0.000 1.101 178 R CA 0.661 56.712 56.100 -0.082 0.000 0.979 178 R CB -0.474 29.712 30.300 -0.191 0.000 0.877 178 R HN 0.159 nan 8.270 nan 0.000 0.441 179 L N -0.364 120.792 121.223 -0.111 0.000 1.970 179 L HA -0.210 4.120 4.340 -0.017 0.000 0.212 179 L C 1.974 178.853 176.870 0.015 0.000 1.071 179 L CA 1.666 56.464 54.840 -0.070 0.000 0.751 179 L CB -0.487 41.516 42.059 -0.094 0.000 0.889 179 L HN 0.082 nan 8.230 nan 0.000 0.432 180 V N 0.317 120.288 119.914 0.094 0.000 2.250 180 V HA -0.387 3.723 4.120 -0.017 0.000 0.250 180 V C 2.174 178.373 176.094 0.175 0.000 1.060 180 V CA 2.324 64.754 62.300 0.215 0.000 1.030 180 V CB -0.679 31.271 31.823 0.212 0.000 0.643 180 V HN 0.542 nan 8.190 nan 0.000 0.445 181 D N -0.485 119.977 120.400 0.103 0.000 2.144 181 D HA -0.113 4.517 4.640 -0.017 0.000 0.200 181 D C 2.151 178.484 176.300 0.055 0.000 0.978 181 D CA 1.120 55.170 54.000 0.084 0.000 0.833 181 D CB -0.292 40.548 40.800 0.067 0.000 0.961 181 D HN 0.348 nan 8.370 nan 0.000 0.470 182 V N 1.318 121.250 119.914 0.031 0.000 2.343 182 V HA -0.202 3.908 4.120 -0.017 0.000 0.247 182 V C 2.509 178.583 176.094 -0.033 0.000 1.051 182 V CA 1.070 63.374 62.300 0.008 0.000 1.036 182 V CB -0.270 31.555 31.823 0.003 0.000 0.654 182 V HN 0.175 nan 8.190 nan 0.000 0.451 183 I N -0.950 119.573 120.570 -0.078 0.000 2.226 183 I HA -0.274 3.886 4.170 -0.017 0.000 0.245 183 I C 2.579 178.594 176.117 -0.170 0.000 1.100 183 I CA 1.374 62.540 61.300 -0.222 0.000 1.374 183 I CB -0.539 37.163 38.000 -0.496 0.000 1.057 183 I HN 0.352 nan 8.210 nan 0.000 0.413 184 C N 0.896 120.194 119.300 -0.003 0.000 2.413 184 C HA -0.149 4.301 4.460 -0.017 0.000 0.276 184 C C 2.642 177.634 174.990 0.004 0.000 1.248 184 C CA 0.976 60.028 59.018 0.057 0.000 1.742 184 C CB -1.049 26.776 27.740 0.141 0.000 2.017 184 C HN 0.497 nan 8.230 nan 0.000 0.481 185 E N 0.202 120.405 120.200 0.004 0.000 2.208 185 E HA -0.100 4.240 4.350 -0.017 0.000 0.193 185 E C 1.099 177.689 176.600 -0.017 0.000 0.988 185 E CA 0.544 56.946 56.400 0.003 0.000 0.828 185 E CB 0.074 29.783 29.700 0.016 0.000 0.763 185 E HN 0.444 nan 8.360 nan 0.000 0.478 189 E N 1.444 121.637 120.200 -0.011 0.000 2.216 189 E HA -0.014 4.326 4.350 -0.017 0.000 0.192 189 E C 1.486 178.081 176.600 -0.008 0.000 0.988 189 E CA 1.283 57.680 56.400 -0.006 0.000 0.834 189 E CB 0.017 29.714 29.700 -0.004 0.000 0.772 189 E HN 0.606 nan 8.360 nan 0.000 0.479 190 S N -0.129 115.560 115.700 -0.019 0.000 2.603 190 S HA 0.024 4.484 4.470 -0.017 0.000 0.229 190 S C 0.730 175.322 174.600 -0.013 0.000 0.972 190 S CA -0.002 58.187 58.200 -0.019 0.000 0.935 190 S CB -0.119 63.060 63.200 -0.035 0.000 0.769 190 S HN 0.151 nan 8.310 nan 0.000 0.536 191 L N 2.776 123.994 121.223 -0.008 0.000 2.387 191 L HA 0.425 4.755 4.340 -0.017 0.000 0.259 191 L C -0.284 176.588 176.870 0.003 0.000 1.050 191 L CA -0.504 54.335 54.840 -0.002 0.000 0.922 191 L CB 0.253 42.312 42.059 -0.000 0.000 1.280 191 L HN 0.149 nan 8.230 nan 0.000 0.449 192 D N 0.000 120.402 120.400 0.004 0.000 6.856 192 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 192 D CA 0.000 54.004 54.000 0.006 0.000 0.868 192 D CB 0.000 40.804 40.800 0.007 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683