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 2ef6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNSX XXTNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 D N 1.180 121.569 120.400 -0.018 0.000 2.364 2 D HA 0.393 5.041 4.640 0.015 0.000 0.236 2 D C 0.287 176.589 176.300 0.004 0.000 1.221 2 D CA 0.989 54.975 54.000 -0.023 0.000 0.891 2 D CB 0.545 41.297 40.800 -0.080 0.000 1.190 2 D HN 0.410 nan 8.370 nan 0.000 0.449 3 T N 1.479 116.049 114.554 0.026 0.000 2.794 3 T HA 0.487 4.845 4.350 0.015 0.000 0.280 3 T C -0.115 174.610 174.700 0.042 0.000 0.987 3 T CA -0.585 61.553 62.100 0.063 0.000 0.993 3 T CB 0.740 69.662 68.868 0.090 0.000 0.939 3 T HN 0.097 nan 8.240 nan 0.000 0.449 4 I N 3.661 124.268 120.570 0.063 0.000 2.478 4 I HA 0.386 4.565 4.170 0.015 0.000 0.287 4 I C -0.498 175.703 176.117 0.140 0.000 1.042 4 I CA -0.840 60.471 61.300 0.018 0.000 1.067 4 I CB 1.852 39.662 38.000 -0.317 0.000 1.233 4 I HN 0.320 nan 8.210 nan 0.000 0.431 5 V N 5.530 125.510 119.914 0.110 0.000 2.370 5 V HA 0.833 4.962 4.120 0.015 0.000 0.283 5 V C 0.275 176.446 176.094 0.128 0.000 1.023 5 V CA -0.404 61.981 62.300 0.142 0.000 0.857 5 V CB 1.553 33.446 31.823 0.117 0.000 0.985 5 V HN 0.891 nan 8.190 nan 0.000 0.443 6 A N 4.426 127.360 122.820 0.190 0.000 2.469 6 A HA 0.888 5.216 4.320 0.015 0.000 0.299 6 A C -1.131 176.600 177.584 0.245 0.000 1.098 6 A CA -0.612 51.537 52.037 0.186 0.000 0.737 6 A CB 2.134 21.231 19.000 0.161 0.000 1.312 6 A HN 0.558 nan 8.150 nan 0.000 0.414 7 V N 2.455 122.550 119.914 0.301 0.000 2.328 7 V HA 0.329 4.458 4.120 0.015 0.000 0.278 7 V C -0.027 176.189 176.094 0.203 0.000 1.021 7 V CA -0.308 62.160 62.300 0.281 0.000 0.838 7 V CB 0.940 32.982 31.823 0.365 0.000 0.999 7 V HN 0.972 nan 8.190 nan 0.000 0.447 8 E N 5.584 125.861 120.200 0.128 0.000 2.216 8 E HA 0.599 4.958 4.350 0.015 0.000 0.279 8 E C -1.410 175.167 176.600 -0.040 0.000 0.997 8 E CA -0.966 55.473 56.400 0.065 0.000 0.817 8 E CB 1.704 31.453 29.700 0.082 0.000 1.096 8 E HN 0.314 nan 8.360 nan 0.000 0.393 9 L N 3.295 124.455 121.223 -0.106 0.000 2.283 9 L HA 0.267 4.616 4.340 0.015 0.000 0.281 9 L C -0.655 176.224 176.870 0.016 0.000 1.033 9 L CA -0.318 54.357 54.840 -0.275 0.000 0.848 9 L CB 0.625 42.332 42.059 -0.588 0.000 1.226 9 L HN 0.625 nan 8.230 nan 0.000 0.429 10 D N 1.007 121.404 120.400 -0.004 0.000 2.392 10 D HA 0.232 4.881 4.640 0.015 0.000 0.228 10 D C 1.089 177.450 176.300 0.102 0.000 1.074 10 D CA -0.094 53.872 54.000 -0.057 0.000 0.838 10 D CB 1.482 42.029 40.800 -0.421 0.000 1.067 10 D HN 0.590 nan 8.370 nan 0.000 0.511 11 T N 1.045 115.748 114.554 0.248 0.000 3.051 11 T HA 0.036 4.395 4.350 0.015 0.000 0.255 11 T C 0.625 175.549 174.700 0.373 0.000 1.085 11 T CA 0.245 62.512 62.100 0.278 0.000 1.109 11 T CB -0.098 68.923 68.868 0.256 0.000 0.921 11 T HN 0.356 nan 8.240 nan 0.000 0.488 12 Y N 2.919 123.344 120.300 0.209 0.000 2.328 12 Y HA 0.517 5.075 4.550 0.015 0.000 0.336 12 Y C -3.101 172.875 175.900 0.128 0.000 0.960 12 Y CA -3.226 54.970 58.100 0.160 0.000 1.134 12 Y CB 1.989 40.506 38.460 0.095 0.000 1.166 12 Y HN -0.064 nan 8.280 nan 0.000 0.464 13 P HA 0.203 nan 4.420 nan 0.000 0.280 13 P C -1.370 175.732 177.300 -0.330 0.000 1.300 13 P CA -0.036 62.909 63.100 -0.260 0.000 0.785 13 P CB 0.334 31.878 31.700 -0.260 0.000 0.874 14 N N 1.205 119.886 118.700 -0.033 0.000 3.083 14 N HA 0.066 4.815 4.740 0.015 0.000 0.260 14 N C 1.201 176.695 175.510 -0.027 0.000 1.163 14 N CA -0.212 52.862 53.050 0.041 0.000 1.060 14 N CB 0.022 38.591 38.487 0.137 0.000 1.345 14 N HN 0.346 nan 8.380 nan 0.000 0.515 15 T N -2.872 111.636 114.554 -0.077 0.000 3.007 15 T HA -0.121 4.238 4.350 0.015 0.000 0.270 15 T C 1.014 175.680 174.700 -0.057 0.000 1.107 15 T CA 0.899 62.943 62.100 -0.092 0.000 1.118 15 T CB 0.057 68.860 68.868 -0.109 0.000 0.889 15 T HN 0.205 nan 8.240 nan 0.000 0.506 16 D N 1.783 122.167 120.400 -0.026 0.000 2.348 16 D HA 0.066 4.714 4.640 0.015 0.000 0.216 16 D C 1.461 177.749 176.300 -0.020 0.000 0.970 16 D CA 0.736 54.725 54.000 -0.017 0.000 0.889 16 D CB 0.002 40.802 40.800 -0.000 0.000 0.912 16 D HN 0.739 nan 8.370 nan 0.000 0.524 17 I N -4.353 116.204 120.570 -0.021 0.000 3.762 17 I HA 0.481 4.660 4.170 0.015 0.000 0.333 17 I C 0.966 177.051 176.117 -0.053 0.000 1.566 17 I CA -0.397 60.884 61.300 -0.031 0.000 1.129 17 I CB 0.717 38.706 38.000 -0.018 0.000 1.218 17 I HN -0.105 nan 8.210 nan 0.000 0.456 18 G N 0.461 109.219 108.800 -0.070 0.000 2.157 18 G HA2 -0.242 3.727 3.960 0.015 0.000 0.248 18 G HA3 -0.242 3.727 3.960 0.015 0.000 0.248 18 G C -0.232 174.582 174.900 -0.143 0.000 0.979 18 G CA 0.058 45.100 45.100 -0.098 0.000 0.650 18 G HN 0.492 nan 8.290 nan 0.000 0.529 19 D N 1.830 122.145 120.400 -0.143 0.000 2.423 19 D HA 0.394 5.043 4.640 0.015 0.000 0.238 19 D C -1.150 174.926 176.300 -0.373 0.000 1.142 19 D CA -0.678 53.164 54.000 -0.263 0.000 0.884 19 D CB 0.942 41.677 40.800 -0.109 0.000 1.199 19 D HN 0.246 nan 8.370 nan 0.000 0.438 20 P HA 0.018 nan 4.420 nan 0.000 0.272 20 P C 0.122 177.024 177.300 -0.663 0.000 1.240 20 P CA -0.365 62.304 63.100 -0.719 0.000 0.791 20 P CB 0.580 31.578 31.700 -1.169 0.000 0.978 21 N N 0.144 118.491 118.700 -0.588 0.000 2.509 21 N HA 0.028 4.777 4.740 0.015 0.000 0.239 21 N C -0.853 174.548 175.510 -0.182 0.000 1.215 21 N CA -0.141 52.720 53.050 -0.314 0.000 0.882 21 N CB -1.099 37.291 38.487 -0.162 0.000 1.189 21 N HN 0.296 nan 8.380 nan 0.000 0.490 22 Y N -3.268 117.053 120.300 0.036 0.000 2.588 22 Y HA 0.701 5.259 4.550 0.014 0.000 0.343 22 Y C -2.851 173.194 175.900 0.241 0.000 1.065 22 Y CA -3.662 54.493 58.100 0.092 0.000 1.038 22 Y CB -0.080 38.427 38.460 0.078 0.000 1.297 22 Y HN -0.137 nan 8.280 nan 0.000 0.467 23 P HA 0.142 nan 4.420 nan 0.000 0.268 23 P C -0.893 176.787 177.300 0.634 0.000 1.208 23 P CA 0.714 64.053 63.100 0.398 0.000 0.777 23 P CB 0.243 32.017 31.700 0.123 0.000 0.875 24 H N 0.796 120.196 119.070 0.549 0.000 3.079 24 H HA 0.396 4.961 4.556 0.015 0.000 0.356 24 H C -0.699 174.860 175.328 0.385 0.000 1.221 24 H CA -1.092 55.254 56.048 0.497 0.000 1.185 24 H CB 0.371 30.375 29.762 0.403 0.000 1.882 24 H HN 0.320 nan 8.280 nan 0.000 0.543 25 I N 0.237 120.952 120.570 0.242 0.000 2.532 25 I HA 0.793 4.972 4.170 0.015 0.000 0.292 25 I C 0.055 176.274 176.117 0.170 0.000 1.014 25 I CA -0.404 60.909 61.300 0.023 0.000 1.340 25 I CB 1.493 39.413 38.000 -0.135 0.000 1.422 25 I HN 0.716 nan 8.210 nan 0.000 0.528 26 G N 5.965 114.846 108.800 0.136 0.000 2.660 26 G HA2 0.606 4.575 3.960 0.015 0.000 0.294 26 G HA3 0.606 4.575 3.960 0.015 0.000 0.294 26 G C -1.100 173.877 174.900 0.129 0.000 1.369 26 G CA -0.692 44.509 45.100 0.168 0.000 0.912 26 G HN 0.475 nan 8.290 nan 0.000 0.479 27 I N 1.858 122.486 120.570 0.097 0.000 2.312 27 I HA 0.314 4.492 4.170 0.015 0.000 0.290 27 I C -0.936 175.217 176.117 0.060 0.000 1.008 27 I CA -0.910 60.457 61.300 0.113 0.000 1.226 27 I CB 1.174 39.260 38.000 0.144 0.000 1.371 27 I HN 0.267 nan 8.210 nan 0.000 0.468 28 D N 7.242 127.718 120.400 0.127 0.000 2.256 28 D HA 0.471 5.120 4.640 0.015 0.000 0.240 28 D C -0.120 176.286 176.300 0.176 0.000 1.062 28 D CA -0.170 53.903 54.000 0.121 0.000 0.832 28 D CB 2.367 43.299 40.800 0.220 0.000 1.135 28 D HN 0.132 nan 8.370 nan 0.000 0.484 29 I N 2.385 123.031 120.570 0.126 0.000 2.495 29 I HA 0.141 4.319 4.170 0.015 0.000 0.277 29 I C 0.594 176.797 176.117 0.143 0.000 1.045 29 I CA -0.538 60.863 61.300 0.169 0.000 1.135 29 I CB 0.891 39.001 38.000 0.184 0.000 1.241 29 I HN 0.456 nan 8.210 nan 0.000 0.469 30 K N 1.561 122.110 120.400 0.249 0.000 3.209 30 K HA -0.190 4.139 4.320 0.015 0.000 0.289 30 K C 0.187 176.822 176.600 0.058 0.000 1.191 30 K CA 0.911 57.359 56.287 0.269 0.000 0.851 30 K CB -0.783 31.814 32.500 0.161 0.000 1.242 30 K HN 0.609 nan 8.250 nan 0.000 0.480 31 S N -0.721 114.805 115.700 -0.291 0.000 2.535 31 S HA 0.287 4.766 4.470 0.015 0.000 0.272 31 S C 0.350 174.242 174.600 -1.180 0.000 1.149 31 S CA -0.382 57.339 58.200 -0.798 0.000 0.888 31 S CB 2.258 65.254 63.200 -0.340 0.000 1.110 31 S HN 0.051 nan 8.310 nan 0.000 0.463 32 V N 4.115 123.149 119.914 -1.467 0.000 2.867 32 V HA 0.091 4.220 4.120 0.015 0.000 0.260 32 V C 0.903 176.856 176.094 -0.235 0.000 1.099 32 V CA 1.496 63.429 62.300 -0.613 0.000 1.122 32 V CB -0.542 31.114 31.823 -0.279 0.000 0.708 32 V HN 0.681 nan 8.190 nan 0.000 0.490 33 R N 1.183 121.531 120.500 -0.253 0.000 2.220 33 R HA 0.287 4.635 4.340 0.015 0.000 0.340 33 R C 0.358 176.583 176.300 -0.125 0.000 1.076 33 R CA -0.083 55.933 56.100 -0.141 0.000 0.920 33 R CB 0.713 30.932 30.300 -0.136 0.000 1.062 33 R HN 0.302 nan 8.270 nan 0.000 0.469 34 S N 2.890 118.549 115.700 -0.067 0.000 2.560 34 S HA 0.003 4.481 4.470 0.015 0.000 0.284 34 S C 1.158 175.675 174.600 -0.138 0.000 1.327 34 S CA -0.381 57.785 58.200 -0.057 0.000 1.055 34 S CB 0.796 64.014 63.200 0.030 0.000 0.868 34 S HN 0.432 nan 8.310 nan 0.000 0.506 35 K N 1.486 121.740 120.400 -0.243 0.000 2.097 35 K HA 0.131 4.460 4.320 0.015 0.000 0.205 35 K C 0.526 176.876 176.600 -0.417 0.000 1.050 35 K CA 1.259 57.264 56.287 -0.470 0.000 0.938 35 K CB 0.044 31.899 32.500 -1.075 0.000 0.718 35 K HN 0.357 nan 8.250 nan 0.000 0.442 36 K N 0.691 120.929 120.400 -0.271 0.000 2.498 36 K HA 0.228 4.557 4.320 0.015 0.000 0.254 36 K C -0.975 175.633 176.600 0.013 0.000 0.933 36 K CA -0.193 56.036 56.287 -0.096 0.000 0.806 36 K CB 2.309 34.792 32.500 -0.028 0.000 1.301 36 K HN 0.155 nan 8.250 nan 0.000 0.432 37 T N -1.224 113.370 114.554 0.066 0.000 2.906 37 T HA 0.876 5.235 4.350 0.015 0.000 0.295 37 T C -0.859 173.949 174.700 0.181 0.000 1.075 37 T CA -0.921 61.273 62.100 0.157 0.000 1.005 37 T CB 2.024 70.977 68.868 0.142 0.000 1.136 37 T HN 0.498 nan 8.240 nan 0.000 0.498 38 A N 1.379 124.338 122.820 0.231 0.000 2.414 38 A HA 0.746 5.075 4.320 0.015 0.000 0.306 38 A C -0.257 177.491 177.584 0.274 0.000 1.054 38 A CA -1.073 51.082 52.037 0.197 0.000 0.724 38 A CB 1.431 20.512 19.000 0.135 0.000 1.267 38 A HN 1.074 nan 8.150 nan 0.000 0.418 39 K N 1.044 121.508 120.400 0.106 0.000 2.448 39 K HA 0.171 4.500 4.320 0.015 0.000 0.278 39 K C -1.067 175.653 176.600 0.201 0.000 1.009 39 K CA 0.279 56.531 56.287 -0.057 0.000 0.995 39 K CB 0.378 32.476 32.500 -0.670 0.000 0.917 39 K HN 0.645 nan 8.250 nan 0.000 0.481 40 W N 5.453 126.809 121.300 0.094 0.000 2.619 40 W HA 0.254 4.923 4.660 0.013 0.000 0.327 40 W C -1.127 175.462 176.519 0.117 0.000 1.027 40 W CA -1.304 56.115 57.345 0.123 0.000 1.233 40 W CB 0.671 30.225 29.460 0.157 0.000 1.370 40 W HN 0.662 nan 8.180 nan 0.000 0.453 41 N N 7.099 125.772 118.700 -0.045 0.000 2.739 41 N HA 0.012 4.761 4.740 0.015 0.000 0.266 41 N C 0.368 175.515 175.510 -0.604 0.000 1.168 41 N CA -0.276 52.615 53.050 -0.265 0.000 1.055 41 N CB 0.168 38.601 38.487 -0.091 0.000 1.393 41 N HN 0.373 nan 8.380 nan 0.000 0.514 42 M N 2.795 121.736 119.600 -1.098 0.000 2.327 42 M HA -0.060 4.428 4.480 0.015 0.000 0.353 42 M C -0.524 175.452 176.300 -0.541 0.000 1.539 42 M CA 0.922 55.584 55.300 -1.063 0.000 1.039 42 M CB 0.180 32.142 32.600 -1.063 0.000 1.967 42 M HN 0.483 nan 8.290 nan 0.000 0.459 43 Q N 4.578 123.990 119.800 -0.646 0.000 2.421 43 Q HA 0.226 4.574 4.340 0.015 0.000 0.242 43 Q C -0.138 175.651 176.000 -0.351 0.000 1.024 43 Q CA -0.302 55.102 55.803 -0.666 0.000 0.891 43 Q CB 0.611 28.689 28.738 -1.100 0.000 1.222 43 Q HN 0.594 nan 8.270 nan 0.000 0.483 44 N N 1.311 119.883 118.700 -0.214 0.000 2.447 44 N HA -0.021 4.728 4.740 0.015 0.000 0.263 44 N C 0.738 176.215 175.510 -0.055 0.000 1.226 44 N CA 1.119 54.111 53.050 -0.097 0.000 0.906 44 N CB 0.447 38.874 38.487 -0.100 0.000 1.060 44 N HN 0.929 nan 8.380 nan 0.000 0.468 45 G N 2.254 111.064 108.800 0.017 0.000 2.168 45 G HA2 -0.238 3.731 3.960 0.015 0.000 0.263 45 G HA3 -0.238 3.731 3.960 0.015 0.000 0.263 45 G C -0.196 174.724 174.900 0.033 0.000 0.977 45 G CA 0.285 45.404 45.100 0.031 0.000 0.659 45 G HN 0.564 nan 8.290 nan 0.000 0.533 46 K N 0.123 120.541 120.400 0.030 0.000 2.118 46 K HA 0.618 4.946 4.320 0.015 0.000 0.254 46 K C 0.299 177.013 176.600 0.190 0.000 0.961 46 K CA -0.855 55.473 56.287 0.069 0.000 0.876 46 K CB 2.200 34.674 32.500 -0.045 0.000 1.077 46 K HN 0.058 nan 8.250 nan 0.000 0.440 47 V N 1.973 121.958 119.914 0.118 0.000 2.427 47 V HA 0.210 4.339 4.120 0.015 0.000 0.268 47 V C 0.848 176.826 176.094 -0.193 0.000 1.046 47 V CA -0.243 62.034 62.300 -0.038 0.000 0.970 47 V CB 0.738 32.544 31.823 -0.028 0.000 1.001 47 V HN 0.839 nan 8.190 nan 0.000 0.476 48 G N 3.553 111.819 108.800 -0.889 0.000 2.437 48 G HA2 0.601 4.569 3.960 0.015 0.000 0.319 48 G HA3 0.601 4.569 3.960 0.015 0.000 0.319 48 G C -0.439 173.838 174.900 -1.038 0.000 1.158 48 G CA -0.355 43.827 45.100 -1.529 0.000 0.899 48 G HN 0.586 nan 8.290 nan 0.000 0.502 49 T N 0.266 114.494 114.554 -0.544 0.000 2.812 49 T HA 0.630 4.989 4.350 0.015 0.000 0.282 49 T C -0.099 174.418 174.700 -0.305 0.000 0.990 49 T CA -0.144 61.751 62.100 -0.341 0.000 0.960 49 T CB 1.652 70.355 68.868 -0.275 0.000 0.948 49 T HN 0.858 nan 8.240 nan 0.000 0.438 50 A N 3.536 126.046 122.820 -0.516 0.000 2.303 50 A HA 0.676 5.005 4.320 0.015 0.000 0.320 50 A C -0.514 176.691 177.584 -0.631 0.000 1.192 50 A CA -0.766 50.905 52.037 -0.610 0.000 0.821 50 A CB 0.535 18.888 19.000 -1.079 0.000 1.188 50 A HN 0.923 nan 8.150 nan 0.000 0.492 51 H N 1.884 120.840 119.070 -0.190 0.000 2.469 51 H HA 0.551 5.116 4.556 0.015 0.000 0.342 51 H C -1.291 174.002 175.328 -0.058 0.000 1.115 51 H CA -0.334 55.650 56.048 -0.108 0.000 1.204 51 H CB 1.799 31.514 29.762 -0.078 0.000 1.492 51 H HN 0.477 nan 8.280 nan 0.000 0.499 52 I N 3.792 124.416 120.570 0.090 0.000 2.436 52 I HA 0.280 4.458 4.170 0.015 0.000 0.289 52 I C -0.135 176.037 176.117 0.092 0.000 1.010 52 I CA -0.406 60.967 61.300 0.123 0.000 1.098 52 I CB 2.053 40.161 38.000 0.180 0.000 1.266 52 I HN 0.485 nan 8.210 nan 0.000 0.434 53 I N 5.940 126.544 120.570 0.056 0.000 2.582 53 I HA 0.641 4.820 4.170 0.015 0.000 0.292 53 I C -2.087 173.954 176.117 -0.127 0.000 1.066 53 I CA -0.662 60.599 61.300 -0.065 0.000 1.053 53 I CB 2.038 39.986 38.000 -0.087 0.000 1.241 53 I HN 0.614 nan 8.210 nan 0.000 0.421 54 Y N 6.278 126.229 120.300 -0.582 0.000 2.513 54 Y HA 0.572 5.131 4.550 0.014 0.000 0.340 54 Y C -1.570 174.041 175.900 -0.482 0.000 1.055 54 Y CA -0.714 57.007 58.100 -0.633 0.000 1.020 54 Y CB 1.701 39.422 38.460 -1.230 0.000 1.301 54 Y HN 0.847 nan 8.280 nan 0.000 0.453 55 N N 0.059 118.176 118.700 -0.972 0.000 2.284 55 N HA 0.328 5.077 4.740 0.015 0.000 0.289 55 N C -0.454 174.505 175.510 -0.918 0.000 1.179 55 N CA -0.299 52.319 53.050 -0.720 0.000 0.774 55 N CB 1.811 40.071 38.487 -0.379 0.000 1.548 55 N HN 0.394 nan 8.380 nan 0.000 0.473 56 S N -0.451 114.997 115.700 -0.420 0.000 2.603 56 S HA -0.015 4.463 4.470 0.015 0.000 0.229 56 S C 0.943 175.427 174.600 -0.193 0.000 0.972 56 S CA 0.333 58.397 58.200 -0.226 0.000 0.935 56 S CB -0.588 62.614 63.200 0.003 0.000 0.769 56 S HN 0.391 nan 8.310 nan 0.000 0.536 57 V N 1.469 121.246 119.914 -0.228 0.000 2.403 57 V HA 0.202 4.331 4.120 0.015 0.000 0.239 57 V C 2.808 178.801 176.094 -0.167 0.000 1.041 57 V CA 1.515 63.720 62.300 -0.158 0.000 1.051 57 V CB -1.387 30.357 31.823 -0.132 0.000 0.704 57 V HN 0.582 nan 8.190 nan 0.000 0.472 58 G N -1.037 107.634 108.800 -0.215 0.000 2.484 58 G HA2 -0.141 3.828 3.960 0.015 0.000 0.218 58 G HA3 -0.141 3.828 3.960 0.015 0.000 0.218 58 G C 0.862 175.647 174.900 -0.193 0.000 1.130 58 G CA 0.420 45.410 45.100 -0.183 0.000 0.784 58 G HN 0.535 nan 8.290 nan 0.000 0.543 59 K N -0.698 119.516 120.400 -0.310 0.000 3.012 59 K HA -0.229 4.100 4.320 0.015 0.000 0.259 59 K C 0.358 176.928 176.600 -0.049 0.000 0.989 59 K CA 0.582 56.727 56.287 -0.236 0.000 0.728 59 K CB -0.884 31.598 32.500 -0.030 0.000 1.260 59 K HN 0.494 nan 8.250 nan 0.000 0.480 60 R N 1.533 121.945 120.500 -0.147 0.000 2.310 60 R HA 0.246 4.595 4.340 0.015 0.000 0.324 60 R C -0.830 175.566 176.300 0.160 0.000 0.955 60 R CA -0.813 55.299 56.100 0.021 0.000 0.830 60 R CB 0.701 30.982 30.300 -0.033 0.000 1.154 60 R HN 0.090 nan 8.270 nan 0.000 0.458 61 L N 3.878 125.304 121.223 0.338 0.000 2.325 61 L HA 0.316 4.664 4.340 0.015 0.000 0.284 61 L C -1.055 175.950 176.870 0.225 0.000 1.089 61 L CA 0.581 55.635 54.840 0.357 0.000 0.836 61 L CB 1.197 43.458 42.059 0.337 0.000 1.184 61 L HN 0.557 nan 8.230 nan 0.000 0.444 62 S N 3.789 119.582 115.700 0.155 0.000 2.501 62 S HA 0.944 5.423 4.470 0.015 0.000 0.301 62 S C -0.500 174.171 174.600 0.119 0.000 1.096 62 S CA -0.425 57.843 58.200 0.113 0.000 1.063 62 S CB 1.745 64.975 63.200 0.050 0.000 1.042 62 S HN 0.894 nan 8.310 nan 0.000 0.494 63 A N 1.827 124.708 122.820 0.103 0.000 2.449 63 A HA 0.830 5.158 4.320 0.015 0.000 0.302 63 A C -1.004 176.604 177.584 0.040 0.000 1.048 63 A CA -0.786 51.299 52.037 0.081 0.000 0.708 63 A CB 1.169 20.224 19.000 0.092 0.000 1.274 63 A HN 0.780 nan 8.150 nan 0.000 0.410 64 V N 0.089 120.021 119.914 0.030 0.000 2.656 64 V HA 0.785 4.914 4.120 0.015 0.000 0.307 64 V C -0.444 175.622 176.094 -0.046 0.000 1.051 64 V CA -0.841 61.468 62.300 0.015 0.000 0.893 64 V CB 1.339 33.200 31.823 0.063 0.000 0.999 64 V HN 0.664 nan 8.190 nan 0.000 0.426 65 V N 3.325 123.171 119.914 -0.113 0.000 2.448 65 V HA 0.806 4.935 4.120 0.015 0.000 0.295 65 V C 0.183 176.262 176.094 -0.024 0.000 1.025 65 V CA -0.045 62.146 62.300 -0.182 0.000 0.859 65 V CB 1.652 33.165 31.823 -0.517 0.000 0.988 65 V HN 1.201 nan 8.190 nan 0.000 0.431 66 S N 3.920 119.589 115.700 -0.052 0.000 2.599 66 S HA 0.870 5.348 4.470 0.015 0.000 0.287 66 S C -1.449 173.067 174.600 -0.141 0.000 1.105 66 S CA -0.759 57.459 58.200 0.032 0.000 0.899 66 S CB 1.931 65.173 63.200 0.071 0.000 1.100 66 S HN 0.415 nan 8.310 nan 0.000 0.482 67 Y N 0.037 120.398 120.300 0.102 0.000 2.602 67 Y HA 0.511 5.070 4.550 0.014 0.000 0.342 67 Y C -1.986 173.935 175.900 0.034 0.000 1.029 67 Y CA -2.183 55.946 58.100 0.048 0.000 1.080 67 Y CB 1.703 40.204 38.460 0.069 0.000 1.284 67 Y HN 0.431 nan 8.280 nan 0.000 0.485 68 P HA -0.103 nan 4.420 nan 0.000 0.223 68 P C 0.626 177.980 177.300 0.091 0.000 1.151 68 P CA 1.631 64.794 63.100 0.105 0.000 0.787 68 P CB 0.041 31.788 31.700 0.078 0.000 0.788 69 N N -0.889 117.871 118.700 0.100 0.000 2.443 69 N HA -0.105 4.644 4.740 0.015 0.000 0.184 69 N C 1.353 176.906 175.510 0.071 0.000 1.037 69 N CA 1.086 54.175 53.050 0.065 0.000 0.896 69 N CB -0.489 38.019 38.487 0.036 0.000 0.959 69 N HN 0.159 nan 8.380 nan 0.000 0.442 70 G N 0.869 109.730 108.800 0.102 0.000 2.231 70 G HA2 -0.282 3.687 3.960 0.015 0.000 0.206 70 G HA3 -0.282 3.687 3.960 0.015 0.000 0.206 70 G C -0.320 174.646 174.900 0.110 0.000 0.996 70 G CA 0.039 45.192 45.100 0.090 0.000 0.645 70 G HN 0.636 nan 8.290 nan 0.000 0.498 71 D N 1.778 122.264 120.400 0.143 0.000 2.412 71 D HA 0.467 5.115 4.640 0.015 0.000 0.257 71 D C 0.627 177.064 176.300 0.227 0.000 1.217 71 D CA 1.013 55.114 54.000 0.169 0.000 0.897 71 D CB 0.434 41.338 40.800 0.174 0.000 1.132 71 D HN 0.692 nan 8.370 nan 0.000 0.493 72 S N 2.128 117.935 115.700 0.178 0.000 2.568 72 S HA 0.845 5.324 4.470 0.015 0.000 0.293 72 S C -0.772 173.935 174.600 0.177 0.000 1.089 72 S CA -0.986 57.321 58.200 0.178 0.000 0.945 72 S CB 1.870 65.135 63.200 0.109 0.000 1.077 72 S HN 0.694 nan 8.310 nan 0.000 0.485 73 A N 1.506 124.433 122.820 0.179 0.000 2.365 73 A HA 0.854 5.182 4.320 0.015 0.000 0.318 73 A C -0.310 177.315 177.584 0.067 0.000 1.091 73 A CA -0.739 51.387 52.037 0.148 0.000 0.763 73 A CB 1.423 20.574 19.000 0.251 0.000 1.248 73 A HN 0.820 nan 8.150 nan 0.000 0.442 74 T N 0.916 115.510 114.554 0.067 0.000 2.893 74 T HA 0.622 4.980 4.350 0.015 0.000 0.293 74 T C -1.185 173.555 174.700 0.067 0.000 1.027 74 T CA -0.461 61.669 62.100 0.051 0.000 0.988 74 T CB 1.566 70.460 68.868 0.044 0.000 1.043 74 T HN 1.049 nan 8.240 nan 0.000 0.461 75 V N 1.857 121.814 119.914 0.072 0.000 2.925 75 V HA 0.852 4.981 4.120 0.015 0.000 0.311 75 V C -1.254 174.909 176.094 0.114 0.000 1.104 75 V CA -0.243 62.115 62.300 0.097 0.000 0.954 75 V CB 2.466 34.352 31.823 0.107 0.000 1.022 75 V HN 0.962 nan 8.190 nan 0.000 0.427 76 S N 4.157 119.940 115.700 0.138 0.000 2.564 76 S HA 0.757 5.235 4.470 0.015 0.000 0.274 76 S C -2.088 172.668 174.600 0.261 0.000 1.124 76 S CA -0.410 57.891 58.200 0.168 0.000 0.869 76 S CB 1.852 65.120 63.200 0.113 0.000 1.105 76 S HN 0.820 nan 8.310 nan 0.000 0.472 77 Y N 1.794 122.152 120.300 0.098 0.000 2.330 77 Y HA 0.325 4.883 4.550 0.014 0.000 0.324 77 Y C -1.552 174.415 175.900 0.111 0.000 1.093 77 Y CA -1.311 56.846 58.100 0.095 0.000 1.103 77 Y CB 0.854 39.375 38.460 0.101 0.000 1.183 77 Y HN 0.553 nan 8.280 nan 0.000 0.433 78 D N 4.934 125.198 120.400 -0.228 0.000 2.401 78 D HA 0.352 5.001 4.640 0.015 0.000 0.254 78 D C -0.768 175.206 176.300 -0.542 0.000 1.192 78 D CA 0.768 54.608 54.000 -0.267 0.000 0.885 78 D CB 1.590 42.283 40.800 -0.177 0.000 1.147 78 D HN 0.331 nan 8.370 nan 0.000 0.478 79 V N 2.511 122.308 119.914 -0.195 0.000 2.852 79 V HA 0.121 4.250 4.120 0.015 0.000 0.300 79 V C -1.670 174.471 176.094 0.079 0.000 1.205 79 V CA -0.894 61.331 62.300 -0.125 0.000 0.940 79 V CB 2.495 34.291 31.823 -0.044 0.000 1.047 79 V HN 0.368 nan 8.190 nan 0.000 0.429 80 D N 5.531 125.954 120.400 0.039 0.000 2.441 80 D HA 0.297 4.945 4.640 0.015 0.000 0.221 80 D C 1.076 177.401 176.300 0.042 0.000 1.156 80 D CA -0.074 53.970 54.000 0.073 0.000 0.896 80 D CB 1.152 41.952 40.800 0.000 0.000 1.028 80 D HN 0.584 nan 8.370 nan 0.000 0.509 81 L N 2.391 123.655 121.223 0.069 0.000 2.362 81 L HA -0.083 4.266 4.340 0.015 0.000 0.219 81 L C 1.364 178.222 176.870 -0.020 0.000 1.134 81 L CA 0.405 55.252 54.840 0.011 0.000 0.807 81 L CB -0.050 41.943 42.059 -0.110 0.000 0.927 81 L HN 0.259 nan 8.230 nan 0.000 0.447 82 D N 0.374 120.652 120.400 -0.204 0.000 2.221 82 D HA -0.178 4.471 4.640 0.015 0.000 0.204 82 D C 1.547 177.509 176.300 -0.563 0.000 0.982 82 D CA 1.225 54.756 54.000 -0.781 0.000 0.857 82 D CB -0.182 40.225 40.800 -0.654 0.000 0.934 82 D HN 0.447 nan 8.370 nan 0.000 0.475 83 N N -1.078 117.490 118.700 -0.221 0.000 2.254 83 N HA 0.050 4.799 4.740 0.015 0.000 0.190 83 N C 1.048 176.556 175.510 -0.002 0.000 1.107 83 N CA -0.158 52.827 53.050 -0.107 0.000 0.869 83 N CB 1.304 39.751 38.487 -0.067 0.000 0.983 83 N HN -0.044 nan 8.380 nan 0.000 0.487 84 V N 0.558 120.496 119.914 0.040 0.000 2.854 84 V HA 0.194 4.323 4.120 0.015 0.000 0.236 84 V C 0.649 176.841 176.094 0.164 0.000 1.157 84 V CA 0.392 62.752 62.300 0.100 0.000 1.187 84 V CB 0.362 32.246 31.823 0.101 0.000 0.949 84 V HN 0.091 nan 8.190 nan 0.000 0.488 85 L N 2.326 123.691 121.223 0.237 0.000 2.375 85 L HA 0.367 4.716 4.340 0.015 0.000 0.271 85 L C -2.174 174.990 176.870 0.489 0.000 1.107 85 L CA -1.707 53.321 54.840 0.314 0.000 0.806 85 L CB 0.989 43.236 42.059 0.313 0.000 1.146 85 L HN 0.134 nan 8.230 nan 0.000 0.447 86 P HA -0.045 nan 4.420 nan 0.000 0.270 86 P C 0.195 177.495 177.300 0.000 0.000 1.223 86 P CA -0.110 63.133 63.100 0.238 0.000 0.785 86 P CB 0.613 32.392 31.700 0.132 0.000 0.923 87 E N 0.798 120.736 120.200 -0.437 0.000 2.118 87 E HA -0.160 4.198 4.350 0.015 0.000 0.195 87 E C -0.420 175.767 176.600 -0.689 0.000 0.992 87 E CA 1.008 56.584 56.400 -1.374 0.000 0.804 87 E CB 0.032 29.003 29.700 -1.215 0.000 0.741 87 E HN 0.422 nan 8.360 nan 0.000 0.458 88 W N 0.382 121.515 121.300 -0.277 0.000 2.587 88 W HA 0.413 5.081 4.660 0.013 0.000 0.324 88 W C -0.561 175.895 176.519 -0.105 0.000 1.040 88 W CA -0.878 56.369 57.345 -0.163 0.000 1.222 88 W CB 1.733 31.077 29.460 -0.194 0.000 1.381 88 W HN -0.141 nan 8.180 nan 0.000 0.483 89 V N 0.298 120.330 119.914 0.195 0.000 3.167 89 V HA 0.686 4.815 4.120 0.015 0.000 0.310 89 V C -0.734 175.390 176.094 0.051 0.000 1.207 89 V CA -1.804 60.541 62.300 0.075 0.000 1.059 89 V CB 2.136 33.955 31.823 -0.006 0.000 1.079 89 V HN 0.563 nan 8.190 nan 0.000 0.446 90 R N 0.443 120.922 120.500 -0.034 0.000 2.664 90 R HA 0.819 5.168 4.340 0.015 0.000 0.286 90 R C -0.895 175.253 176.300 -0.253 0.000 0.967 90 R CA -0.573 55.473 56.100 -0.089 0.000 0.933 90 R CB 2.194 32.446 30.300 -0.081 0.000 1.146 90 R HN 0.990 nan 8.270 nan 0.000 0.468 91 V N -1.055 118.700 119.914 -0.265 0.000 2.630 91 V HA 0.992 5.120 4.120 0.015 0.000 0.305 91 V C 0.103 175.997 176.094 -0.334 0.000 1.046 91 V CA -0.348 61.692 62.300 -0.435 0.000 0.934 91 V CB 1.550 33.076 31.823 -0.496 0.000 1.003 91 V HN 0.921 nan 8.190 nan 0.000 0.451 92 G N 2.409 110.673 108.800 -0.893 0.000 2.606 92 G HA2 0.618 4.586 3.960 0.015 0.000 0.300 92 G HA3 0.618 4.586 3.960 0.015 0.000 0.300 92 G C -1.887 172.557 174.900 -0.761 0.000 1.360 92 G CA -1.042 43.650 45.100 -0.680 0.000 0.783 92 G HN 0.850 nan 8.290 nan 0.000 0.484 93 L N 0.572 121.468 121.223 -0.545 0.000 2.365 93 L HA 0.766 5.115 4.340 0.015 0.000 0.273 93 L C -0.168 176.649 176.870 -0.088 0.000 1.000 93 L CA -0.850 53.692 54.840 -0.496 0.000 0.819 93 L CB 2.119 43.611 42.059 -0.945 0.000 1.284 93 L HN 0.558 nan 8.230 nan 0.000 0.418 94 S N 1.465 117.107 115.700 -0.096 0.000 2.549 94 S HA 0.940 5.419 4.470 0.015 0.000 0.280 94 S C -1.160 173.343 174.600 -0.162 0.000 1.109 94 S CA -0.224 57.893 58.200 -0.139 0.000 0.905 94 S CB 2.017 65.034 63.200 -0.304 0.000 1.081 94 S HN 0.781 nan 8.310 nan 0.000 0.477 95 A N 1.820 124.556 122.820 -0.141 0.000 2.602 95 A HA 0.950 5.279 4.320 0.015 0.000 0.290 95 A C -0.757 176.782 177.584 -0.075 0.000 1.114 95 A CA -0.336 51.645 52.037 -0.093 0.000 0.683 95 A CB 1.339 20.295 19.000 -0.073 0.000 1.281 95 A HN 1.717 nan 8.150 nan 0.000 0.416 96 S N -0.857 114.821 115.700 -0.037 0.000 2.588 96 S HA 0.883 5.362 4.470 0.015 0.000 0.269 96 S C -0.643 173.955 174.600 -0.004 0.000 1.157 96 S CA 0.151 58.332 58.200 -0.032 0.000 0.824 96 S CB 1.373 64.549 63.200 -0.039 0.000 1.126 96 S HN 2.247 nan 8.310 nan 0.000 0.464 97 T N -1.629 112.915 114.554 -0.017 0.000 2.896 97 T HA 0.893 5.251 4.350 0.015 0.000 0.297 97 T C 0.386 175.055 174.700 -0.052 0.000 1.108 97 T CA -0.218 61.873 62.100 -0.015 0.000 1.004 97 T CB 1.266 70.130 68.868 -0.006 0.000 1.159 97 T HN 1.336 nan 8.240 nan 0.000 0.499 98 G N 0.216 108.960 108.800 -0.094 0.000 3.259 98 G HA2 0.442 4.411 3.960 0.015 0.000 0.193 98 G HA3 0.442 4.411 3.960 0.015 0.000 0.193 98 G C 0.643 175.422 174.900 -0.201 0.000 1.457 98 G CA -0.016 45.004 45.100 -0.134 0.000 0.771 98 G HN 0.804 nan 8.290 nan 0.000 0.765 99 L N -0.426 120.604 121.223 -0.322 0.000 2.046 99 L HA 0.287 4.636 4.340 0.015 0.000 0.208 99 L C 0.554 177.046 176.870 -0.629 0.000 1.077 99 L CA 1.044 55.583 54.840 -0.502 0.000 0.747 99 L CB -0.576 41.077 42.059 -0.676 0.000 0.896 99 L HN 0.307 nan 8.230 nan 0.000 0.432 100 Y N 0.666 120.842 120.300 -0.208 0.000 2.519 100 Y HA 0.584 5.142 4.550 0.014 0.000 0.324 100 Y C 0.233 176.085 175.900 -0.081 0.000 1.214 100 Y CA -1.132 56.887 58.100 -0.136 0.000 1.260 100 Y CB 0.760 39.118 38.460 -0.170 0.000 1.311 100 Y HN 0.003 nan 8.280 nan 0.000 0.505 101 K N 0.216 120.725 120.400 0.182 0.000 2.578 101 K HA 0.601 4.930 4.320 0.015 0.000 0.287 101 K C -1.780 174.887 176.600 0.113 0.000 1.010 101 K CA -0.892 55.455 56.287 0.101 0.000 0.889 101 K CB 3.043 35.574 32.500 0.052 0.000 1.514 101 K HN 0.834 nan 8.250 nan 0.000 0.424 102 E N -0.394 119.860 120.200 0.090 0.000 2.401 102 E HA 0.220 4.578 4.350 0.015 0.000 0.280 102 E C -1.167 175.481 176.600 0.080 0.000 1.039 102 E CA -0.891 55.565 56.400 0.093 0.000 0.814 102 E CB 1.347 31.119 29.700 0.121 0.000 1.275 102 E HN 0.665 nan 8.360 nan 0.000 0.448 103 T N 0.340 114.945 114.554 0.085 0.000 2.901 103 T HA 0.285 4.644 4.350 0.015 0.000 0.301 103 T C 0.008 174.772 174.700 0.107 0.000 1.012 103 T CA -0.649 61.499 62.100 0.080 0.000 1.135 103 T CB 0.245 69.161 68.868 0.080 0.000 0.936 103 T HN 0.436 nan 8.240 nan 0.000 0.539 104 N N 2.774 121.522 118.700 0.080 0.000 2.886 104 N HA 0.187 4.936 4.740 0.015 0.000 0.285 104 N C -0.768 174.786 175.510 0.072 0.000 1.706 104 N CA -0.327 52.778 53.050 0.091 0.000 0.904 104 N CB 1.197 39.706 38.487 0.036 0.000 1.224 104 N HN 0.648 nan 8.380 nan 0.000 0.488 105 T N 1.636 116.265 114.554 0.126 0.000 2.749 105 T HA 0.330 4.689 4.350 0.015 0.000 0.295 105 T C 0.715 175.510 174.700 0.159 0.000 0.936 105 T CA -0.189 61.972 62.100 0.101 0.000 1.060 105 T CB 1.105 70.041 68.868 0.113 0.000 0.904 105 T HN 0.081 nan 8.240 nan 0.000 0.500 106 I N 4.759 125.365 120.570 0.060 0.000 2.315 106 I HA 0.203 4.381 4.170 0.015 0.000 0.291 106 I C 0.507 176.785 176.117 0.268 0.000 1.006 106 I CA -0.648 60.741 61.300 0.149 0.000 1.265 106 I CB 1.224 39.186 38.000 -0.062 0.000 1.387 106 I HN 0.531 nan 8.210 nan 0.000 0.475 107 L N 4.595 126.052 121.223 0.390 0.000 2.463 107 L HA 0.137 4.486 4.340 0.015 0.000 0.219 107 L C 0.795 177.981 176.870 0.528 0.000 1.088 107 L CA 0.617 55.709 54.840 0.420 0.000 0.849 107 L CB -0.289 41.919 42.059 0.249 0.000 1.012 107 L HN 0.782 nan 8.230 nan 0.000 0.468 108 S N -2.872 113.179 115.700 0.585 0.000 2.565 108 S HA 0.574 5.053 4.470 0.015 0.000 0.269 108 S C -2.011 173.029 174.600 0.734 0.000 1.153 108 S CA -0.757 57.744 58.200 0.502 0.000 0.835 108 S CB 1.838 65.209 63.200 0.286 0.000 1.122 108 S HN 0.080 nan 8.310 nan 0.000 0.462 109 W N 2.469 124.059 121.300 0.483 0.000 3.405 109 W HA 0.679 5.344 4.660 0.009 0.000 0.329 109 W C -1.287 175.466 176.519 0.390 0.000 1.142 109 W CA -0.365 57.310 57.345 0.549 0.000 1.235 109 W CB 1.589 31.508 29.460 0.766 0.000 1.341 109 W HN 1.221 nan 8.180 nan 0.000 0.481 110 S N 4.557 120.413 115.700 0.259 0.000 2.568 110 S HA 0.891 5.370 4.470 0.015 0.000 0.293 110 S C -1.572 172.796 174.600 -0.386 0.000 1.089 110 S CA -0.622 57.458 58.200 -0.200 0.000 0.945 110 S CB 2.745 65.923 63.200 -0.037 0.000 1.077 110 S HN 0.601 nan 8.310 nan 0.000 0.485 111 F N 0.610 119.956 119.950 -1.007 0.000 2.608 111 F HA 0.675 5.211 4.527 0.014 0.000 0.309 111 F C -1.320 174.133 175.800 -0.579 0.000 1.103 111 F CA -0.018 57.437 58.000 -0.907 0.000 0.954 111 F CB 2.143 40.223 39.000 -1.534 0.000 1.267 111 F HN 0.776 nan 8.300 nan 0.000 0.444 112 T N 3.326 117.231 114.554 -1.082 0.000 2.921 112 T HA 0.516 4.875 4.350 0.015 0.000 0.297 112 T C -1.304 172.830 174.700 -0.943 0.000 1.013 112 T CA -0.773 60.893 62.100 -0.724 0.000 0.990 112 T CB 1.630 70.227 68.868 -0.452 0.000 1.023 112 T HN 0.571 nan 8.240 nan 0.000 0.447 113 S N 2.118 117.517 115.700 -0.500 0.000 2.513 113 S HA 0.743 5.221 4.470 0.015 0.000 0.299 113 S C -1.249 173.323 174.600 -0.047 0.000 1.087 113 S CA -0.817 57.286 58.200 -0.162 0.000 1.012 113 S CB 0.601 63.922 63.200 0.202 0.000 1.044 113 S HN 0.615 nan 8.310 nan 0.000 0.485 114 K N 2.907 123.297 120.400 -0.017 0.000 2.469 114 K HA 0.572 4.900 4.320 0.015 0.000 0.254 114 K C -1.551 175.042 176.600 -0.012 0.000 0.939 114 K CA -0.745 55.528 56.287 -0.023 0.000 0.812 114 K CB 1.902 34.368 32.500 -0.056 0.000 1.301 114 K HN 0.453 nan 8.250 nan 0.000 0.433 115 L N 2.693 123.897 121.223 -0.031 0.000 2.377 115 L HA 0.431 4.780 4.340 0.015 0.000 0.270 115 L C -0.769 176.080 176.870 -0.035 0.000 0.991 115 L CA -0.697 54.113 54.840 -0.050 0.000 0.851 115 L CB 1.364 43.353 42.059 -0.117 0.000 1.218 115 L HN 0.397 nan 8.230 nan 0.000 0.420 116 K N 1.453 121.835 120.400 -0.031 0.000 2.159 116 K HA 0.570 4.899 4.320 0.015 0.000 0.266 116 K C -0.005 176.583 176.600 -0.021 0.000 0.975 116 K CA -0.374 55.897 56.287 -0.027 0.000 0.865 116 K CB 2.151 34.630 32.500 -0.035 0.000 1.087 116 K HN 0.645 nan 8.250 nan 0.000 0.446 117 S N 1.539 117.231 115.700 -0.014 0.000 4.150 117 S HA 0.232 4.711 4.470 0.015 0.000 0.193 117 S C 0.008 174.602 174.600 -0.010 0.000 1.010 117 S CA -0.744 57.451 58.200 -0.009 0.000 1.650 117 S CB 0.051 63.251 63.200 0.000 0.000 0.823 117 S HN 0.492 nan 8.310 nan 0.000 0.794 118 N N 1.948 120.645 118.700 -0.005 0.000 2.558 118 N HA 0.575 5.324 4.740 0.015 0.000 0.233 118 N C -0.681 174.825 175.510 -0.007 0.000 1.038 118 N CA 0.206 53.251 53.050 -0.007 0.000 0.934 118 N CB 1.007 39.492 38.487 -0.004 0.000 1.175 118 N HN 0.543 nan 8.380 nan 0.000 0.512 124 N N 0.969 119.678 118.700 0.016 0.000 2.361 124 N HA 0.816 5.565 4.740 0.015 0.000 0.302 124 N C -0.825 174.705 175.510 0.034 0.000 1.074 124 N CA -0.797 52.279 53.050 0.043 0.000 0.850 124 N CB 2.006 40.529 38.487 0.061 0.000 1.228 124 N HN 0.828 nan 8.380 nan 0.000 0.491 125 A N 1.494 124.349 122.820 0.059 0.000 2.604 125 A HA 0.627 4.956 4.320 0.015 0.000 0.295 125 A C -1.998 175.643 177.584 0.095 0.000 1.067 125 A CA -0.502 51.564 52.037 0.048 0.000 0.683 125 A CB 1.473 20.476 19.000 0.004 0.000 1.281 125 A HN 0.519 nan 8.150 nan 0.000 0.407 126 L N 1.291 122.578 121.223 0.106 0.000 2.408 126 L HA 0.874 5.222 4.340 0.015 0.000 0.268 126 L C -1.190 175.731 176.870 0.086 0.000 0.986 126 L CA -0.119 54.815 54.840 0.156 0.000 0.820 126 L CB 2.082 44.310 42.059 0.280 0.000 1.303 126 L HN 0.985 nan 8.230 nan 0.000 0.411 127 H N 3.993 123.015 119.070 -0.080 0.000 2.771 127 H HA 0.715 5.282 4.556 0.018 0.000 0.361 127 H C -1.807 173.375 175.328 -0.244 0.000 1.108 127 H CA -0.842 55.058 56.048 -0.247 0.000 1.201 127 H CB 1.349 30.986 29.762 -0.208 0.000 1.681 127 H HN 0.501 nan 8.280 nan 0.000 0.534 128 F N 3.009 122.474 119.950 -0.809 0.000 2.599 128 F HA 0.632 5.169 4.527 0.017 0.000 0.311 128 F C -1.465 173.683 175.800 -1.086 0.000 1.076 128 F CA -1.315 56.049 58.000 -1.059 0.000 0.937 128 F CB 1.724 39.982 39.000 -1.237 0.000 1.282 128 F HN 0.569 nan 8.300 nan 0.000 0.460 129 M N 3.633 122.773 119.600 -0.768 0.000 2.326 129 M HA 0.623 5.112 4.480 0.015 0.000 0.292 129 M C -2.454 173.516 176.300 -0.550 0.000 1.081 129 M CA -0.417 54.572 55.300 -0.519 0.000 0.919 129 M CB 1.996 34.399 32.600 -0.327 0.000 1.634 129 M HN 0.729 nan 8.290 nan 0.000 0.451 130 F N 3.741 123.670 119.950 -0.034 0.000 2.427 130 F HA 0.433 4.966 4.527 0.010 0.000 0.348 130 F C 0.826 176.477 175.800 -0.247 0.000 1.125 130 F CA -0.652 57.212 58.000 -0.226 0.000 0.989 130 F CB 1.173 39.881 39.000 -0.486 0.000 1.165 130 F HN 0.630 nan 8.300 nan 0.000 0.442 131 N N 1.512 120.181 118.700 -0.051 0.000 2.294 131 N HA 0.017 4.765 4.740 0.015 0.000 0.186 131 N C -0.357 175.115 175.510 -0.063 0.000 1.107 131 N CA 0.375 53.412 53.050 -0.020 0.000 0.884 131 N CB 0.806 39.305 38.487 0.020 0.000 1.030 131 N HN 0.632 nan 8.380 nan 0.000 0.482 132 Q N -0.026 119.687 119.800 -0.144 0.000 2.271 132 Q HA 0.324 4.672 4.340 0.015 0.000 0.268 132 Q C -1.624 174.268 176.000 -0.181 0.000 1.021 132 Q CA -0.466 55.294 55.803 -0.072 0.000 0.802 132 Q CB 1.416 30.166 28.738 0.020 0.000 1.282 132 Q HN -0.100 nan 8.270 nan 0.000 0.431 133 F N 0.785 120.804 119.950 0.116 0.000 2.399 133 F HA 0.472 5.003 4.527 0.005 0.000 0.334 133 F C 0.462 176.285 175.800 0.038 0.000 1.097 133 F CA -0.326 57.702 58.000 0.047 0.000 1.076 133 F CB 1.807 40.806 39.000 -0.002 0.000 1.162 133 F HN 0.336 nan 8.300 nan 0.000 0.495 134 S N 1.436 117.243 115.700 0.179 0.000 2.638 134 S HA 0.279 4.758 4.470 0.015 0.000 0.298 134 S C 1.000 175.653 174.600 0.089 0.000 1.111 134 S CA -1.133 57.133 58.200 0.110 0.000 1.027 134 S CB 1.975 65.221 63.200 0.076 0.000 1.064 134 S HN 0.732 nan 8.310 nan 0.000 0.525 135 K N 0.740 121.178 120.400 0.062 0.000 2.059 135 K HA -0.207 4.121 4.320 0.015 0.000 0.212 135 K C 0.003 176.618 176.600 0.025 0.000 1.050 135 K CA 2.070 58.381 56.287 0.039 0.000 0.927 135 K CB -0.091 32.427 32.500 0.030 0.000 0.714 135 K HN 0.708 nan 8.250 nan 0.000 0.447 136 D N 0.458 120.871 120.400 0.021 0.000 2.446 136 D HA 0.058 4.706 4.640 0.015 0.000 0.251 136 D C -1.510 174.792 176.300 0.003 0.000 1.137 136 D CA -0.487 53.516 54.000 0.005 0.000 0.890 136 D CB 1.245 42.042 40.800 -0.004 0.000 1.071 136 D HN 0.029 nan 8.370 nan 0.000 0.528 137 Q N 3.252 123.054 119.800 0.003 0.000 2.465 137 Q HA 0.269 4.618 4.340 0.015 0.000 0.237 137 Q C 0.339 176.322 176.000 -0.028 0.000 1.051 137 Q CA -0.309 55.499 55.803 0.008 0.000 0.874 137 Q CB 0.894 29.640 28.738 0.013 0.000 1.207 137 Q HN 0.355 nan 8.270 nan 0.000 0.508 138 K N 1.647 122.014 120.400 -0.055 0.000 2.365 138 K HA -0.064 4.264 4.320 0.015 0.000 0.199 138 K C 0.086 176.526 176.600 -0.268 0.000 1.045 138 K CA 1.090 57.286 56.287 -0.152 0.000 0.962 138 K CB 0.470 32.867 32.500 -0.171 0.000 0.759 138 K HN 0.650 nan 8.250 nan 0.000 0.469 139 D N 0.116 120.429 120.400 -0.146 0.000 2.342 139 D HA 0.019 4.668 4.640 0.015 0.000 0.221 139 D C 0.109 176.356 176.300 -0.089 0.000 1.101 139 D CA 0.031 53.916 54.000 -0.192 0.000 0.837 139 D CB -0.017 40.756 40.800 -0.044 0.000 0.938 139 D HN 0.024 nan 8.370 nan 0.000 0.508 140 L N 0.619 121.835 121.223 -0.012 0.000 2.341 140 L HA 0.456 4.805 4.340 0.015 0.000 0.278 140 L C -0.213 176.701 176.870 0.072 0.000 1.005 140 L CA -1.054 53.806 54.840 0.033 0.000 0.818 140 L CB 2.482 44.531 42.059 -0.017 0.000 1.259 140 L HN -0.203 nan 8.230 nan 0.000 0.418 141 I N 4.552 125.168 120.570 0.077 0.000 2.301 141 I HA 0.224 4.403 4.170 0.015 0.000 0.292 141 I C -0.285 175.848 176.117 0.025 0.000 1.046 141 I CA -0.120 61.211 61.300 0.052 0.000 1.282 141 I CB 0.649 38.642 38.000 -0.012 0.000 1.409 141 I HN 0.319 nan 8.210 nan 0.000 0.484 142 L N 7.490 128.718 121.223 0.008 0.000 2.275 142 L HA 0.439 4.787 4.340 0.015 0.000 0.288 142 L C -0.142 176.715 176.870 -0.021 0.000 1.046 142 L CA -0.415 54.415 54.840 -0.017 0.000 0.805 142 L CB 0.892 42.931 42.059 -0.032 0.000 1.193 142 L HN 0.597 nan 8.230 nan 0.000 0.426 143 Q N 1.424 121.207 119.800 -0.030 0.000 2.387 143 Q HA 0.578 4.927 4.340 0.015 0.000 0.273 143 Q C 0.609 176.577 176.000 -0.052 0.000 1.089 143 Q CA -0.161 55.619 55.803 -0.038 0.000 0.824 143 Q CB 2.488 31.206 28.738 -0.034 0.000 1.367 143 Q HN 0.799 nan 8.270 nan 0.000 0.443 144 G N 1.996 110.764 108.800 -0.053 0.000 2.629 144 G HA2 -0.345 3.624 3.960 0.015 0.000 0.313 144 G HA3 -0.345 3.624 3.960 0.015 0.000 0.313 144 G C 0.025 174.895 174.900 -0.051 0.000 1.217 144 G CA 0.651 45.718 45.100 -0.056 0.000 0.994 144 G HN 0.744 nan 8.290 nan 0.000 0.549 145 D N 2.007 122.374 120.400 -0.055 0.000 2.340 145 D HA 0.494 5.142 4.640 0.015 0.000 0.217 145 D C 1.246 177.513 176.300 -0.055 0.000 1.081 145 D CA 0.786 54.757 54.000 -0.049 0.000 0.842 145 D CB 0.023 40.796 40.800 -0.046 0.000 0.934 145 D HN 0.809 nan 8.370 nan 0.000 0.511 146 A N 1.026 123.807 122.820 -0.065 0.000 2.450 146 A HA 0.474 4.802 4.320 0.015 0.000 0.255 146 A C 0.697 178.236 177.584 -0.075 0.000 1.096 146 A CA 0.023 52.010 52.037 -0.083 0.000 0.778 146 A CB 0.063 19.005 19.000 -0.097 0.000 1.031 146 A HN 0.140 nan 8.150 nan 0.000 0.494 147 T N -0.361 114.142 114.554 -0.085 0.000 2.909 147 T HA 0.759 5.118 4.350 0.015 0.000 0.299 147 T C -0.196 174.453 174.700 -0.084 0.000 1.073 147 T CA -0.042 62.019 62.100 -0.066 0.000 0.999 147 T CB 1.484 70.328 68.868 -0.041 0.000 1.098 147 T HN 1.105 nan 8.240 nan 0.000 0.477 148 T N -1.009 113.514 114.554 -0.052 0.000 2.905 148 T HA 0.868 5.226 4.350 0.015 0.000 0.283 148 T C 0.828 175.543 174.700 0.024 0.000 1.031 148 T CA -0.236 61.849 62.100 -0.024 0.000 1.002 148 T CB 0.912 69.793 68.868 0.021 0.000 1.200 148 T HN 2.206 nan 8.240 nan 0.000 0.560 149 G N -0.379 108.467 108.800 0.076 0.000 2.888 149 G HA2 -0.177 3.792 3.960 0.015 0.000 0.441 149 G HA3 -0.177 3.792 3.960 0.015 0.000 0.441 149 G C 0.428 175.362 174.900 0.057 0.000 1.461 149 G CA 0.057 45.206 45.100 0.080 0.000 0.897 149 G HN 1.153 nan 8.290 nan 0.000 0.547 150 T N -0.341 114.244 114.554 0.053 0.000 3.060 150 T HA 0.144 4.502 4.350 0.015 0.000 0.249 150 T C 1.821 176.561 174.700 0.066 0.000 1.079 150 T CA 1.411 63.545 62.100 0.056 0.000 1.013 150 T CB -0.272 68.620 68.868 0.040 0.000 0.975 150 T HN 0.775 nan 8.240 nan 0.000 0.518 151 D N 0.280 120.722 120.400 0.070 0.000 2.363 151 D HA 0.175 4.824 4.640 0.015 0.000 0.226 151 D C 1.522 177.889 176.300 0.111 0.000 1.020 151 D CA 0.770 54.817 54.000 0.078 0.000 0.892 151 D CB -0.786 40.055 40.800 0.069 0.000 0.900 151 D HN 0.385 nan 8.370 nan 0.000 0.531 152 G N -0.453 108.429 108.800 0.136 0.000 2.159 152 G HA2 -0.277 3.692 3.960 0.015 0.000 0.256 152 G HA3 -0.277 3.692 3.960 0.015 0.000 0.256 152 G C -0.037 175.065 174.900 0.336 0.000 0.977 152 G CA 0.066 45.283 45.100 0.195 0.000 0.652 152 G HN 0.446 nan 8.290 nan 0.000 0.531 153 N N -0.638 118.220 118.700 0.263 0.000 2.432 153 N HA 0.694 5.443 4.740 0.015 0.000 0.292 153 N C -0.664 174.842 175.510 -0.007 0.000 1.193 153 N CA -0.737 52.459 53.050 0.244 0.000 0.878 153 N CB 1.714 40.278 38.487 0.129 0.000 1.252 153 N HN 0.295 nan 8.380 nan 0.000 0.520 154 L N 1.025 122.006 121.223 -0.403 0.000 2.276 154 L HA 0.351 4.699 4.340 0.015 0.000 0.286 154 L C -0.488 176.210 176.870 -0.287 0.000 1.024 154 L CA -0.225 54.253 54.840 -0.605 0.000 0.826 154 L CB 0.503 41.744 42.059 -1.363 0.000 1.211 154 L HN 0.302 nan 8.230 nan 0.000 0.422 155 E N 6.172 126.271 120.200 -0.169 0.000 1.963 155 E HA 0.143 4.501 4.350 0.015 0.000 0.274 155 E C 0.903 177.438 176.600 -0.108 0.000 1.061 155 E CA -0.077 56.267 56.400 -0.094 0.000 0.847 155 E CB 1.228 30.900 29.700 -0.048 0.000 1.083 155 E HN 0.780 nan 8.360 nan 0.000 0.402 156 L N 1.488 122.641 121.223 -0.116 0.000 2.093 156 L HA -0.117 4.232 4.340 0.015 0.000 0.208 156 L C 1.373 178.194 176.870 -0.082 0.000 1.085 156 L CA 1.196 55.964 54.840 -0.119 0.000 0.755 156 L CB -0.245 41.735 42.059 -0.132 0.000 0.904 156 L HN 0.377 nan 8.230 nan 0.000 0.435 157 T N -3.517 111.004 114.554 -0.054 0.000 2.930 157 T HA 0.418 4.777 4.350 0.015 0.000 0.290 157 T C 0.046 174.731 174.700 -0.026 0.000 1.052 157 T CA -1.092 60.985 62.100 -0.039 0.000 1.017 157 T CB 1.745 70.599 68.868 -0.024 0.000 1.137 157 T HN -0.181 nan 8.240 nan 0.000 0.511 158 R N 1.062 121.548 120.500 -0.023 0.000 2.486 158 R HA 0.271 4.619 4.340 0.015 0.000 0.303 158 R C -0.720 175.578 176.300 -0.004 0.000 0.958 158 R CA -0.081 56.010 56.100 -0.016 0.000 1.077 158 R CB -0.534 29.756 30.300 -0.017 0.000 0.921 158 R HN 0.573 nan 8.270 nan 0.000 0.406 159 V N 3.099 123.012 119.914 -0.001 0.000 2.495 159 V HA 0.216 4.345 4.120 0.015 0.000 0.298 159 V C 0.356 176.453 176.094 0.005 0.000 1.031 159 V CA -0.707 61.598 62.300 0.008 0.000 0.871 159 V CB 2.131 33.962 31.823 0.014 0.000 0.988 159 V HN 0.744 nan 8.190 nan 0.000 0.432 160 S N 2.294 117.999 115.700 0.008 0.000 2.584 160 S HA 0.064 4.543 4.470 0.015 0.000 0.270 160 S C 1.584 176.189 174.600 0.008 0.000 1.346 160 S CA 0.308 58.512 58.200 0.006 0.000 1.018 160 S CB 1.220 64.424 63.200 0.007 0.000 0.899 160 S HN 0.941 nan 8.310 nan 0.000 0.542 161 S N 2.199 117.903 115.700 0.007 0.000 2.389 161 S HA -0.229 4.250 4.470 0.015 0.000 0.231 161 S C 1.685 176.292 174.600 0.011 0.000 1.052 161 S CA 2.058 60.263 58.200 0.008 0.000 1.053 161 S CB -0.643 62.561 63.200 0.006 0.000 0.886 161 S HN 0.842 nan 8.310 nan 0.000 0.456 162 N N 0.350 119.056 118.700 0.011 0.000 2.515 162 N HA 0.167 4.916 4.740 0.015 0.000 0.191 162 N C 1.149 176.669 175.510 0.016 0.000 1.182 162 N CA 1.229 54.286 53.050 0.012 0.000 0.879 162 N CB -0.618 37.876 38.487 0.011 0.000 0.984 162 N HN 0.582 nan 8.380 nan 0.000 0.453 163 G N -0.495 108.315 108.800 0.017 0.000 2.217 163 G HA2 -0.296 3.673 3.960 0.015 0.000 0.246 163 G HA3 -0.296 3.673 3.960 0.015 0.000 0.246 163 G C -0.002 174.912 174.900 0.023 0.000 0.990 163 G CA 0.308 45.421 45.100 0.021 0.000 0.627 163 G HN 0.860 nan 8.290 nan 0.000 0.522 164 S N 2.142 117.855 115.700 0.020 0.000 2.505 164 S HA 0.592 5.071 4.470 0.015 0.000 0.276 164 S C -1.762 172.851 174.600 0.023 0.000 1.274 164 S CA -0.853 57.361 58.200 0.023 0.000 1.053 164 S CB 1.901 65.114 63.200 0.021 0.000 0.919 164 S HN 0.418 nan 8.310 nan 0.000 0.490 165 P HA 0.121 nan 4.420 nan 0.000 0.269 165 P C -0.769 176.543 177.300 0.021 0.000 1.209 165 P CA -0.192 62.925 63.100 0.029 0.000 0.776 165 P CB 0.476 32.202 31.700 0.044 0.000 0.876 166 Q N 0.673 120.479 119.800 0.010 0.000 2.266 166 Q HA 0.555 4.904 4.340 0.015 0.000 0.261 166 Q C 0.749 176.743 176.000 -0.010 0.000 0.985 166 Q CA -0.849 54.953 55.803 -0.002 0.000 0.873 166 Q CB 1.708 30.440 28.738 -0.010 0.000 1.306 166 Q HN 0.513 nan 8.270 nan 0.000 0.447 167 G N -0.251 108.534 108.800 -0.026 0.000 2.580 167 G HA2 0.259 4.227 3.960 0.015 0.000 0.278 167 G HA3 0.259 4.227 3.960 0.015 0.000 0.278 167 G C -0.228 174.639 174.900 -0.054 0.000 1.212 167 G CA -0.442 44.628 45.100 -0.049 0.000 0.939 167 G HN 0.667 nan 8.290 nan 0.000 0.513 168 S N -1.722 113.937 115.700 -0.068 0.000 3.614 168 S HA -0.174 4.304 4.470 0.015 0.000 0.360 168 S C 0.400 174.970 174.600 -0.050 0.000 1.023 168 S CA 0.990 59.152 58.200 -0.062 0.000 1.114 168 S CB -1.543 61.619 63.200 -0.063 0.000 0.907 168 S HN 1.030 nan 8.310 nan 0.000 0.470 169 S N -0.358 115.315 115.700 -0.045 0.000 2.532 169 S HA 0.845 5.323 4.470 0.015 0.000 0.301 169 S C -0.556 174.014 174.600 -0.049 0.000 1.083 169 S CA -0.162 58.013 58.200 -0.042 0.000 1.025 169 S CB 2.063 65.243 63.200 -0.033 0.000 1.056 169 S HN 0.915 nan 8.310 nan 0.000 0.494 170 V N 2.782 122.662 119.914 -0.057 0.000 2.969 170 V HA 0.924 5.053 4.120 0.015 0.000 0.304 170 V C -0.326 175.720 176.094 -0.079 0.000 1.192 170 V CA 0.437 62.694 62.300 -0.072 0.000 0.962 170 V CB 1.600 33.374 31.823 -0.082 0.000 1.045 170 V HN 1.182 nan 8.190 nan 0.000 0.428 171 G N 5.077 113.822 108.800 -0.093 0.000 2.673 171 G HA2 0.785 4.754 3.960 0.015 0.000 0.292 171 G HA3 0.785 4.754 3.960 0.015 0.000 0.292 171 G C -1.869 172.966 174.900 -0.108 0.000 1.450 171 G CA -0.917 44.127 45.100 -0.092 0.000 0.837 171 G HN 0.825 nan 8.290 nan 0.000 0.505 172 R N -0.678 119.770 120.500 -0.087 0.000 2.668 172 R HA 0.733 5.082 4.340 0.015 0.000 0.272 172 R C -1.013 175.268 176.300 -0.031 0.000 1.019 172 R CA -0.911 55.160 56.100 -0.049 0.000 0.894 172 R CB 2.555 32.852 30.300 -0.005 0.000 1.228 172 R HN 0.847 nan 8.270 nan 0.000 0.460 173 A N 2.853 125.645 122.820 -0.048 0.000 2.318 173 A HA 0.718 5.047 4.320 0.015 0.000 0.317 173 A C -1.185 176.439 177.584 0.067 0.000 1.159 173 A CA -0.596 51.431 52.037 -0.017 0.000 0.799 173 A CB 0.737 19.691 19.000 -0.077 0.000 1.194 173 A HN 0.399 nan 8.150 nan 0.000 0.479 174 L N 1.736 123.041 121.223 0.136 0.000 2.354 174 L HA 0.547 4.895 4.340 0.015 0.000 0.269 174 L C -0.253 176.760 176.870 0.239 0.000 1.005 174 L CA -0.373 54.570 54.840 0.171 0.000 0.819 174 L CB 1.346 43.426 42.059 0.036 0.000 1.311 174 L HN 0.684 nan 8.230 nan 0.000 0.423 175 F N 0.790 120.795 119.950 0.090 0.000 2.484 175 F HA 0.062 4.596 4.527 0.012 0.000 0.360 175 F C 1.154 176.915 175.800 -0.065 0.000 1.101 175 F CA 0.100 58.010 58.000 -0.149 0.000 1.251 175 F CB 0.506 39.163 39.000 -0.572 0.000 1.132 175 F HN 0.521 nan 8.300 nan 0.000 0.570 176 Y N 4.488 124.202 120.300 -0.976 0.000 2.128 176 Y HA -0.019 4.544 4.550 0.022 0.000 0.284 176 Y C 1.270 176.893 175.900 -0.462 0.000 1.154 176 Y CA 1.436 59.152 58.100 -0.640 0.000 1.149 176 Y CB -0.499 37.592 38.460 -0.615 0.000 0.976 176 Y HN 0.589 nan 8.280 nan 0.000 0.505 177 A N 1.246 123.775 122.820 -0.485 0.000 2.401 177 A HA 0.321 4.649 4.320 0.015 0.000 0.259 177 A C -2.425 175.204 177.584 0.074 0.000 1.103 177 A CA -1.395 50.600 52.037 -0.070 0.000 0.789 177 A CB -0.454 18.663 19.000 0.195 0.000 1.035 177 A HN 0.189 nan 8.150 nan 0.000 0.491 178 P HA 0.188 nan 4.420 nan 0.000 0.266 178 P C -0.715 176.841 177.300 0.427 0.000 1.195 178 P CA 0.100 63.296 63.100 0.160 0.000 0.768 178 P CB 0.562 32.260 31.700 -0.004 0.000 0.838 179 V N 3.266 123.423 119.914 0.405 0.000 2.435 179 V HA 0.164 4.293 4.120 0.015 0.000 0.290 179 V C 0.314 176.507 176.094 0.166 0.000 1.030 179 V CA -0.408 62.100 62.300 0.346 0.000 0.881 179 V CB 0.941 32.887 31.823 0.205 0.000 0.983 179 V HN 0.567 nan 8.190 nan 0.000 0.445 180 H N 3.794 122.661 119.070 -0.339 0.000 3.014 180 H HA 0.241 4.805 4.556 0.014 0.000 0.266 180 H C 0.861 175.916 175.328 -0.455 0.000 1.455 180 H CA -0.458 54.978 56.048 -1.019 0.000 1.402 180 H CB 0.807 29.808 29.762 -1.269 0.000 1.626 180 H HN 0.674 nan 8.280 nan 0.000 0.520 181 I N 5.324 125.768 120.570 -0.211 0.000 2.500 181 I HA -0.055 4.123 4.170 0.015 0.000 0.252 181 I C 0.160 176.330 176.117 0.087 0.000 1.142 181 I CA 0.506 61.809 61.300 0.005 0.000 1.451 181 I CB 0.162 38.209 38.000 0.078 0.000 1.093 181 I HN 0.527 nan 8.210 nan 0.000 0.430 182 W N -0.502 120.733 121.300 -0.108 0.000 3.062 182 W HA 0.674 5.343 4.660 0.016 0.000 0.336 182 W C -1.044 175.292 176.519 -0.306 0.000 1.224 182 W CA -0.732 56.536 57.345 -0.127 0.000 1.159 182 W CB 0.932 30.398 29.460 0.009 0.000 1.454 182 W HN -0.299 nan 8.180 nan 0.000 0.569 183 E N 0.704 120.996 120.200 0.154 0.000 2.311 183 E HA 0.212 4.571 4.350 0.015 0.000 0.281 183 E C 0.082 176.817 176.600 0.226 0.000 0.905 183 E CA -0.300 56.119 56.400 0.032 0.000 0.778 183 E CB 2.707 32.214 29.700 -0.323 0.000 1.240 183 E HN 0.447 nan 8.360 nan 0.000 0.410 184 S N 1.422 117.305 115.700 0.306 0.000 2.374 184 S HA -0.198 4.280 4.470 0.015 0.000 0.227 184 S C 1.669 176.328 174.600 0.099 0.000 1.037 184 S CA 1.937 60.252 58.200 0.192 0.000 1.024 184 S CB -0.094 63.215 63.200 0.182 0.000 0.861 184 S HN 0.655 nan 8.310 nan 0.000 0.456 185 S N 1.539 117.289 115.700 0.084 0.000 2.515 185 S HA 0.262 4.741 4.470 0.015 0.000 0.231 185 S C 0.701 175.318 174.600 0.029 0.000 0.987 185 S CA 0.306 58.536 58.200 0.050 0.000 0.936 185 S CB -0.376 62.855 63.200 0.050 0.000 0.766 185 S HN 0.472 nan 8.310 nan 0.000 0.528 186 A N 1.565 124.400 122.820 0.025 0.000 2.401 186 A HA 0.561 4.890 4.320 0.015 0.000 0.259 186 A C 1.361 178.948 177.584 0.006 0.000 1.103 186 A CA -0.080 51.959 52.037 0.004 0.000 0.789 186 A CB 0.629 19.621 19.000 -0.012 0.000 1.035 186 A HN 0.974 nan 8.150 nan 0.000 0.491 187 V N 1.744 121.654 119.914 -0.007 0.000 2.649 187 V HA 0.150 4.279 4.120 0.015 0.000 0.248 187 V C 0.467 176.546 176.094 -0.026 0.000 1.054 187 V CA 1.122 63.413 62.300 -0.015 0.000 1.073 187 V CB -0.685 31.127 31.823 -0.019 0.000 0.699 187 V HN 0.497 nan 8.190 nan 0.000 0.463 188 V N 1.094 120.991 119.914 -0.029 0.000 2.588 188 V HA 0.886 5.014 4.120 0.015 0.000 0.304 188 V C -0.036 176.047 176.094 -0.018 0.000 1.042 188 V CA -0.177 62.098 62.300 -0.041 0.000 0.877 188 V CB 1.057 32.843 31.823 -0.061 0.000 0.996 188 V HN 0.589 nan 8.190 nan 0.000 0.425 189 A N 3.569 126.393 122.820 0.008 0.000 2.331 189 A HA 0.955 5.284 4.320 0.015 0.000 0.320 189 A C -0.059 177.558 177.584 0.055 0.000 1.138 189 A CA -0.335 51.743 52.037 0.067 0.000 0.790 189 A CB 1.480 20.581 19.000 0.169 0.000 1.206 189 A HN 1.198 nan 8.150 nan 0.000 0.470 190 S N 0.843 116.579 115.700 0.060 0.000 2.564 190 S HA 0.910 5.389 4.470 0.015 0.000 0.274 190 S C -0.739 173.935 174.600 0.123 0.000 1.124 190 S CA -0.666 57.529 58.200 -0.007 0.000 0.869 190 S CB 1.355 64.486 63.200 -0.115 0.000 1.105 190 S HN 1.643 nan 8.310 nan 0.000 0.472 191 F N -0.849 119.132 119.950 0.053 0.000 2.613 191 F HA 0.873 5.409 4.527 0.015 0.000 0.310 191 F C -1.416 174.316 175.800 -0.113 0.000 1.085 191 F CA -0.881 57.055 58.000 -0.106 0.000 0.945 191 F CB 1.518 40.566 39.000 0.080 0.000 1.298 191 F HN 0.773 nan 8.300 nan 0.000 0.455 192 D N 1.288 121.637 120.400 -0.086 0.000 2.596 192 D HA 0.692 5.341 4.640 0.015 0.000 0.234 192 D C -1.737 174.484 176.300 -0.131 0.000 1.181 192 D CA -0.766 53.197 54.000 -0.062 0.000 0.856 192 D CB 2.173 42.898 40.800 -0.125 0.000 1.498 192 D HN 1.068 nan 8.370 nan 0.000 0.446 193 A N 0.501 123.285 122.820 -0.059 0.000 2.572 193 A HA 0.730 5.059 4.320 0.015 0.000 0.295 193 A C -1.074 176.517 177.584 0.012 0.000 1.072 193 A CA -0.588 51.403 52.037 -0.076 0.000 0.691 193 A CB 2.211 20.907 19.000 -0.506 0.000 1.291 193 A HN 0.474 nan 8.150 nan 0.000 0.404 194 T N 1.432 116.071 114.554 0.141 0.000 2.952 194 T HA 0.711 5.069 4.350 0.015 0.000 0.305 194 T C -1.190 173.704 174.700 0.324 0.000 1.064 194 T CA -0.176 61.943 62.100 0.033 0.000 1.008 194 T CB 0.873 69.728 68.868 -0.022 0.000 1.078 194 T HN 1.162 nan 8.240 nan 0.000 0.459 195 F N -0.409 119.608 119.950 0.112 0.000 2.613 195 F HA 0.838 5.373 4.527 0.014 0.000 0.310 195 F C -0.271 175.644 175.800 0.191 0.000 1.085 195 F CA -1.118 57.025 58.000 0.239 0.000 0.945 195 F CB 1.132 40.272 39.000 0.232 0.000 1.298 195 F HN 0.535 nan 8.300 nan 0.000 0.455 196 T N 0.385 115.153 114.554 0.356 0.000 2.885 196 T HA 0.853 5.212 4.350 0.015 0.000 0.285 196 T C -1.033 173.894 174.700 0.378 0.000 1.019 196 T CA -0.609 61.589 62.100 0.162 0.000 1.010 196 T CB 1.732 70.631 68.868 0.050 0.000 1.022 196 T HN 0.996 nan 8.240 nan 0.000 0.466 197 F N 0.113 120.171 119.950 0.180 0.000 2.645 197 F HA 0.750 5.285 4.527 0.013 0.000 0.310 197 F C -1.718 174.202 175.800 0.200 0.000 1.102 197 F CA -1.733 56.408 58.000 0.236 0.000 0.952 197 F CB 1.802 40.994 39.000 0.321 0.000 1.326 197 F HN 0.675 nan 8.300 nan 0.000 0.456 198 L N 3.724 125.126 121.223 0.299 0.000 2.442 198 L HA 0.568 4.916 4.340 0.015 0.000 0.261 198 L C -1.581 175.474 176.870 0.309 0.000 1.000 198 L CA -0.522 54.447 54.840 0.214 0.000 0.882 198 L CB 0.965 43.107 42.059 0.138 0.000 1.207 198 L HN 0.707 nan 8.230 nan 0.000 0.443 199 I N 4.673 125.494 120.570 0.417 0.000 2.304 199 I HA 0.280 4.459 4.170 0.015 0.000 0.291 199 I C -0.176 176.058 176.117 0.195 0.000 1.018 199 I CA -0.131 61.368 61.300 0.331 0.000 1.260 199 I CB 1.122 39.372 38.000 0.416 0.000 1.390 199 I HN 0.445 nan 8.210 nan 0.000 0.475 200 K N 4.059 124.540 120.400 0.135 0.000 2.426 200 K HA 0.504 4.833 4.320 0.015 0.000 0.254 200 K C -0.919 175.720 176.600 0.064 0.000 0.936 200 K CA -0.475 55.860 56.287 0.081 0.000 0.801 200 K CB 2.041 34.584 32.500 0.071 0.000 1.139 200 K HN 0.423 nan 8.250 nan 0.000 0.424 201 S N 3.817 119.537 115.700 0.034 0.000 2.774 201 S HA 0.350 4.829 4.470 0.015 0.000 0.297 201 S C -2.122 172.484 174.600 0.010 0.000 1.143 201 S CA -1.742 56.475 58.200 0.028 0.000 1.090 201 S CB 0.878 64.085 63.200 0.012 0.000 1.019 201 S HN 0.369 nan 8.310 nan 0.000 0.482 202 P HA -0.042 nan 4.420 nan 0.000 0.212 202 P C 0.469 177.779 177.300 0.017 0.000 1.180 202 P CA 0.576 63.685 63.100 0.016 0.000 0.902 202 P CB -0.301 31.413 31.700 0.023 0.000 0.778 203 D N 0.021 120.442 120.400 0.035 0.000 2.075 203 D HA -0.142 4.506 4.640 0.015 0.000 0.230 203 D C 0.089 176.408 176.300 0.031 0.000 1.393 203 D CA 0.573 54.603 54.000 0.050 0.000 0.911 203 D CB -0.119 40.735 40.800 0.091 0.000 1.430 203 D HN 0.009 nan 8.370 nan 0.000 0.543 204 S N -0.022 115.701 115.700 0.038 0.000 2.790 204 S HA 0.319 4.798 4.470 0.015 0.000 0.202 204 S C -1.031 173.521 174.600 -0.080 0.000 1.383 204 S CA -0.276 57.915 58.200 -0.015 0.000 1.026 204 S CB -1.457 61.741 63.200 -0.003 0.000 1.253 204 S HN 0.639 nan 8.310 nan 0.000 0.489 205 H N 1.293 120.280 119.070 -0.139 0.000 6.267 205 H HA 0.014 4.578 4.556 0.014 0.000 0.885 205 H C -3.135 172.184 175.328 -0.015 0.000 1.981 205 H CA -0.456 55.502 56.048 -0.150 0.000 1.404 205 H CB 0.116 29.692 29.762 -0.310 0.000 4.689 205 H HN 0.397 nan 8.280 nan 0.000 0.689 206 P HA 0.492 nan 4.420 nan 0.000 0.276 206 P C -1.015 176.558 177.300 0.454 0.000 1.230 206 P CA 0.079 63.277 63.100 0.163 0.000 0.776 206 P CB 1.596 33.304 31.700 0.013 0.000 0.888 207 A N 2.467 125.467 122.820 0.300 0.000 2.612 207 A HA 0.431 4.760 4.320 0.015 0.000 0.293 207 A C 0.049 177.722 177.584 0.149 0.000 1.075 207 A CA -0.476 51.715 52.037 0.256 0.000 0.680 207 A CB 0.980 20.037 19.000 0.095 0.000 1.279 207 A HN 0.461 nan 8.150 nan 0.000 0.411 208 D N -0.292 120.179 120.400 0.119 0.000 2.423 208 D HA 0.399 5.048 4.640 0.015 0.000 0.212 208 D C 0.793 177.191 176.300 0.163 0.000 1.060 208 D CA 1.557 55.649 54.000 0.153 0.000 0.872 208 D CB 1.308 42.162 40.800 0.090 0.000 1.012 208 D HN 1.203 nan 8.370 nan 0.000 0.503 209 G N 0.511 109.386 108.800 0.125 0.000 2.357 209 G HA2 0.173 4.142 3.960 0.015 0.000 0.289 209 G HA3 0.173 4.142 3.960 0.015 0.000 0.289 209 G C -1.807 173.122 174.900 0.049 0.000 1.302 209 G CA -0.892 44.282 45.100 0.124 0.000 0.936 209 G HN 0.023 nan 8.290 nan 0.000 0.513 210 I N 0.548 121.124 120.570 0.009 0.000 2.545 210 I HA 0.687 4.865 4.170 0.015 0.000 0.292 210 I C 0.270 176.356 176.117 -0.053 0.000 1.040 210 I CA -0.963 60.298 61.300 -0.066 0.000 1.068 210 I CB 2.152 40.089 38.000 -0.105 0.000 1.251 210 I HN 0.992 nan 8.210 nan 0.000 0.424 211 A N 5.240 128.012 122.820 -0.080 0.000 2.371 211 A HA 0.688 5.017 4.320 0.015 0.000 0.311 211 A C -1.203 176.379 177.584 -0.004 0.000 1.068 211 A CA -0.423 51.621 52.037 0.012 0.000 0.744 211 A CB 1.197 20.211 19.000 0.023 0.000 1.239 211 A HN 0.572 nan 8.150 nan 0.000 0.435 212 F N 3.493 123.452 119.950 0.015 0.000 2.410 212 F HA 0.680 5.215 4.527 0.013 0.000 0.348 212 F C -0.690 175.216 175.800 0.176 0.000 1.106 212 F CA -1.116 56.896 58.000 0.019 0.000 1.163 212 F CB 0.489 39.641 39.000 0.253 0.000 1.129 212 F HN 0.554 nan 8.300 nan 0.000 0.516 213 F N 5.504 124.842 119.950 -1.020 0.000 2.613 213 F HA 0.805 5.340 4.527 0.013 0.000 0.314 213 F C -1.947 173.340 175.800 -0.856 0.000 1.075 213 F CA -1.740 55.818 58.000 -0.737 0.000 0.945 213 F CB 1.135 39.896 39.000 -0.398 0.000 1.310 213 F HN 0.286 nan 8.300 nan 0.000 0.467 214 I N 2.090 122.383 120.570 -0.462 0.000 2.498 214 I HA 0.597 4.776 4.170 0.015 0.000 0.290 214 I C -0.567 175.489 176.117 -0.101 0.000 1.032 214 I CA -0.633 60.409 61.300 -0.431 0.000 1.073 214 I CB 1.913 39.699 38.000 -0.356 0.000 1.251 214 I HN 0.790 nan 8.210 nan 0.000 0.426 215 S N 3.966 119.617 115.700 -0.082 0.000 2.638 215 S HA 0.417 4.896 4.470 0.015 0.000 0.274 215 S C -1.082 173.535 174.600 0.028 0.000 1.157 215 S CA -0.884 57.348 58.200 0.054 0.000 0.826 215 S CB 1.547 64.874 63.200 0.211 0.000 1.139 215 S HN 0.762 nan 8.310 nan 0.000 0.474 216 N N 1.485 120.211 118.700 0.043 0.000 2.305 216 N HA -0.006 4.743 4.740 0.015 0.000 0.232 216 N C 1.284 176.804 175.510 0.017 0.000 1.274 216 N CA -0.022 53.050 53.050 0.036 0.000 0.870 216 N CB 0.228 38.734 38.487 0.033 0.000 1.105 216 N HN 0.636 nan 8.380 nan 0.000 0.436 217 I N -0.077 120.496 120.570 0.006 0.000 2.208 217 I HA -0.287 3.892 4.170 0.015 0.000 0.245 217 I C 1.346 177.431 176.117 -0.054 0.000 1.097 217 I CA 1.556 62.839 61.300 -0.029 0.000 1.363 217 I CB -0.257 37.717 38.000 -0.042 0.000 1.051 217 I HN 0.626 nan 8.210 nan 0.000 0.413 218 D N -0.189 120.185 120.400 -0.044 0.000 2.336 218 D HA -0.022 4.627 4.640 0.015 0.000 0.228 218 D C 0.735 177.016 176.300 -0.031 0.000 1.120 218 D CA -0.011 53.960 54.000 -0.050 0.000 0.839 218 D CB -0.335 40.436 40.800 -0.049 0.000 0.932 218 D HN 0.018 nan 8.370 nan 0.000 0.509 219 S N -0.292 115.403 115.700 -0.007 0.000 2.552 219 S HA 0.200 4.678 4.470 0.015 0.000 0.289 219 S C -0.014 174.577 174.600 -0.015 0.000 1.304 219 S CA -0.158 58.043 58.200 0.003 0.000 1.063 219 S CB 0.358 63.604 63.200 0.077 0.000 0.848 219 S HN 0.210 nan 8.310 nan 0.000 0.499 220 S N 3.362 119.029 115.700 -0.055 0.000 2.600 220 S HA 0.511 4.989 4.470 0.015 0.000 0.300 220 S C -0.229 174.298 174.600 -0.123 0.000 1.087 220 S CA -0.794 57.364 58.200 -0.071 0.000 0.965 220 S CB 0.868 64.031 63.200 -0.063 0.000 1.089 220 S HN 0.747 nan 8.310 nan 0.000 0.496 221 I N 3.519 124.011 120.570 -0.130 0.000 2.845 221 I HA 0.036 4.215 4.170 0.015 0.000 0.290 221 I C -2.140 173.902 176.117 -0.125 0.000 1.202 221 I CA -0.927 60.278 61.300 -0.157 0.000 1.406 221 I CB -0.372 37.550 38.000 -0.129 0.000 1.383 221 I HN 0.304 nan 8.210 nan 0.000 0.549 222 P HA 0.001 nan 4.420 nan 0.000 0.268 222 P C -0.091 177.166 177.300 -0.071 0.000 1.204 222 P CA -0.081 62.962 63.100 -0.094 0.000 0.768 222 P CB 0.655 32.298 31.700 -0.095 0.000 0.842 223 S N 2.648 118.317 115.700 -0.052 0.000 2.546 223 S HA 0.305 4.783 4.470 0.015 0.000 0.290 223 S C 1.526 176.103 174.600 -0.038 0.000 1.290 223 S CA 1.069 59.243 58.200 -0.044 0.000 1.069 223 S CB -1.082 62.098 63.200 -0.034 0.000 0.846 223 S HN 0.893 nan 8.310 nan 0.000 0.495 224 G N 2.911 111.687 108.800 -0.039 0.000 2.176 224 G HA2 -0.296 3.673 3.960 0.015 0.000 0.253 224 G HA3 -0.296 3.673 3.960 0.015 0.000 0.253 224 G C 0.681 175.560 174.900 -0.034 0.000 0.979 224 G CA 0.667 45.747 45.100 -0.033 0.000 0.641 224 G HN 1.631 nan 8.290 nan 0.000 0.530 225 S N 0.729 116.401 115.700 -0.046 0.000 2.754 225 S HA 0.355 4.834 4.470 0.015 0.000 0.223 225 S C 1.282 175.850 174.600 -0.053 0.000 0.951 225 S CA 1.070 59.242 58.200 -0.047 0.000 0.954 225 S CB -0.498 62.654 63.200 -0.079 0.000 0.780 225 S HN 1.680 nan 8.310 nan 0.000 0.509 226 T N -1.252 113.271 114.554 -0.051 0.000 2.680 226 T HA 0.504 4.863 4.350 0.015 0.000 0.314 226 T C 1.355 176.035 174.700 -0.035 0.000 1.045 226 T CA 0.082 62.153 62.100 -0.048 0.000 1.025 226 T CB -0.319 68.517 68.868 -0.052 0.000 1.000 226 T HN 1.312 nan 8.240 nan 0.000 0.535 227 G N 1.859 110.637 108.800 -0.036 0.000 2.574 227 G HA2 -0.384 3.585 3.960 0.015 0.000 0.286 227 G HA3 -0.384 3.585 3.960 0.015 0.000 0.286 227 G C 0.825 175.735 174.900 0.015 0.000 1.212 227 G CA 0.834 45.916 45.100 -0.030 0.000 0.979 227 G HN 1.254 nan 8.290 nan 0.000 0.557 228 R N 0.682 121.206 120.500 0.039 0.000 2.293 228 R HA 0.119 4.468 4.340 0.015 0.000 0.219 228 R C 2.316 178.667 176.300 0.085 0.000 1.091 228 R CA 1.760 57.913 56.100 0.089 0.000 1.004 228 R CB -0.379 29.981 30.300 0.099 0.000 0.865 228 R HN 0.503 nan 8.270 nan 0.000 0.469 229 L N 0.778 122.039 121.223 0.063 0.000 2.509 229 L HA 0.161 4.510 4.340 0.015 0.000 0.222 229 L C 0.833 177.748 176.870 0.074 0.000 1.123 229 L CA 0.131 55.028 54.840 0.095 0.000 0.856 229 L CB -0.244 41.857 42.059 0.070 0.000 0.985 229 L HN 0.193 nan 8.230 nan 0.000 0.456 230 L N 0.336 121.571 121.223 0.020 0.000 4.232 230 L HA -0.268 4.081 4.340 0.015 0.000 0.415 230 L C 1.111 177.903 176.870 -0.129 0.000 1.168 230 L CA 0.292 55.115 54.840 -0.028 0.000 0.966 230 L CB -2.376 39.688 42.059 0.009 0.000 2.052 230 L HN 0.536 nan 8.230 nan 0.000 0.887 231 G N -1.532 107.182 108.800 -0.142 0.000 2.168 231 G HA2 -0.327 3.642 3.960 0.015 0.000 0.257 231 G HA3 -0.327 3.642 3.960 0.015 0.000 0.257 231 G C 0.465 175.133 174.900 -0.388 0.000 0.997 231 G CA 0.530 45.491 45.100 -0.231 0.000 0.708 231 G HN 0.266 nan 8.290 nan 0.000 0.520 232 L N -2.037 118.953 121.223 -0.389 0.000 2.526 232 L HA 0.593 4.942 4.340 0.015 0.000 0.210 232 L C 0.771 177.156 176.870 -0.807 0.000 1.048 232 L CA 0.639 55.058 54.840 -0.701 0.000 0.852 232 L CB -0.260 41.399 42.059 -0.667 0.000 1.128 232 L HN 0.164 nan 8.230 nan 0.000 0.482 233 F N 0.358 120.230 119.950 -0.131 0.000 2.522 233 F HA 0.446 4.982 4.527 0.016 0.000 0.324 233 F C -1.393 174.365 175.800 -0.070 0.000 1.077 233 F CA -1.904 56.046 58.000 -0.084 0.000 0.944 233 F CB 0.933 39.900 39.000 -0.055 0.000 1.175 233 F HN -0.164 nan 8.300 nan 0.000 0.468 234 P HA 0.032 nan 4.420 nan 0.000 0.236 234 P C -0.888 176.446 177.300 0.057 0.000 1.177 234 P CA 0.981 64.112 63.100 0.051 0.000 0.773 234 P CB 0.131 31.850 31.700 0.033 0.000 0.878 235 D N -2.489 117.964 120.400 0.089 0.000 2.713 235 D HA 0.401 5.050 4.640 0.015 0.000 0.306 235 D C -0.560 175.756 176.300 0.027 0.000 1.299 235 D CA -0.865 53.161 54.000 0.043 0.000 0.823 235 D CB -0.140 40.674 40.800 0.023 0.000 1.353 235 D HN -0.195 nan 8.370 nan 0.000 0.447 236 A N -0.242 122.571 122.820 -0.011 0.000 2.460 236 A HA 0.257 4.586 4.320 0.015 0.000 0.258 236 A C 0.273 177.804 177.584 -0.087 0.000 1.300 236 A CA -0.415 51.591 52.037 -0.051 0.000 0.913 236 A CB -0.860 18.124 19.000 -0.027 0.000 1.031 236 A HN 0.398 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.655 118.700 -0.075 0.000 1.763 237 N HA 0.000 4.749 4.740 0.015 0.000 0.220 237 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667