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 2wwg_1_A DATA FIRST_RESID 3 DATA SEQUENCE DDKKKGKFIV FEGLDRSGKS TQSKLLVEYL KNNNVEVKHL YFPNRETGIG DATA SEQUENCE QIISKYLKME NSMSNETIHL LFSANRWEHM NEIKSLLLKG IWVVCDRYAY DATA SEQUENCE SGVAYSSGAL NLNKTWCMNP DQGLIKPDVV FYLNVPPNYA QNRSDYGEEI DATA SEQUENCE YEKVETQKKI YETYKHFAHE DYWINIDATR KIEDIHNDIV KEVTKIKVEP DATA SEQUENCE EEFNFLWS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.332 176.300 0.054 0.000 2.045 3 D CA 0.000 54.023 54.000 0.039 0.000 0.868 3 D CB 0.000 40.818 40.800 0.029 0.000 0.688 4 D N 2.312 122.755 120.400 0.072 0.000 2.503 4 D HA 0.113 4.748 4.640 -0.008 0.000 0.218 4 D C 0.140 176.532 176.300 0.153 0.000 1.183 4 D CA -0.088 53.982 54.000 0.116 0.000 0.827 4 D CB 0.316 41.193 40.800 0.129 0.000 1.034 4 D HN 0.176 nan 8.370 nan 0.000 0.510 5 K N 0.888 121.329 120.400 0.068 0.000 2.344 5 K HA 0.024 4.339 4.320 -0.008 0.000 0.260 5 K C 0.516 177.043 176.600 -0.121 0.000 0.988 5 K CA 0.009 56.286 56.287 -0.017 0.000 0.909 5 K CB 0.954 33.429 32.500 -0.042 0.000 0.968 5 K HN -0.032 nan 8.250 nan 0.000 0.505 6 K N 2.599 122.748 120.400 -0.417 0.000 2.264 6 K HA 0.074 4.389 4.320 -0.008 0.000 0.277 6 K C -0.228 176.149 176.600 -0.371 0.000 1.067 6 K CA -0.063 55.811 56.287 -0.688 0.000 0.900 6 K CB 0.664 32.191 32.500 -1.621 0.000 1.124 6 K HN 0.439 nan 8.250 nan 0.000 0.469 7 K N 2.333 122.608 120.400 -0.209 0.000 2.262 7 K HA 0.113 4.428 4.320 -0.008 0.000 0.200 7 K C 1.133 177.660 176.600 -0.122 0.000 1.058 7 K CA 0.188 56.403 56.287 -0.119 0.000 0.974 7 K CB 0.156 32.637 32.500 -0.031 0.000 0.910 7 K HN 0.712 nan 8.250 nan 0.000 0.484 8 G N 1.461 110.196 108.800 -0.109 0.000 2.683 8 G HA2 0.112 4.067 3.960 -0.008 0.000 0.260 8 G HA3 0.112 4.067 3.960 -0.008 0.000 0.260 8 G C -0.720 173.878 174.900 -0.505 0.000 1.238 8 G CA -0.172 44.819 45.100 -0.181 0.000 0.934 8 G HN -0.037 nan 8.290 nan 0.000 0.534 9 K N -1.098 118.723 120.400 -0.965 0.000 2.259 9 K HA 0.515 4.830 4.320 -0.008 0.000 0.252 9 K C -1.470 174.923 176.600 -0.346 0.000 0.936 9 K CA -0.628 55.101 56.287 -0.931 0.000 0.810 9 K CB 1.599 32.959 32.500 -1.899 0.000 1.143 9 K HN 0.244 nan 8.250 nan 0.000 0.427 10 F N 5.360 125.086 119.950 -0.372 0.000 2.427 10 F HA 0.566 5.087 4.527 -0.010 0.000 0.348 10 F C -1.240 174.424 175.800 -0.226 0.000 1.125 10 F CA -1.531 56.331 58.000 -0.231 0.000 0.989 10 F CB 0.311 39.176 39.000 -0.225 0.000 1.165 10 F HN 0.357 nan 8.300 nan 0.000 0.442 11 I N 6.313 126.886 120.570 0.006 0.000 2.509 11 I HA 0.493 4.658 4.170 -0.008 0.000 0.293 11 I C -1.005 174.978 176.117 -0.224 0.000 1.020 11 I CA -1.041 60.126 61.300 -0.222 0.000 1.088 11 I CB 2.185 40.176 38.000 -0.016 0.000 1.267 11 I HN 0.218 nan 8.210 nan 0.000 0.430 12 V N 5.850 125.515 119.914 -0.414 0.000 2.555 12 V HA 0.449 4.564 4.120 -0.008 0.000 0.302 12 V C -0.619 175.355 176.094 -0.200 0.000 1.038 12 V CA -0.584 61.580 62.300 -0.227 0.000 0.887 12 V CB 1.782 33.427 31.823 -0.296 0.000 0.991 12 V HN 0.372 nan 8.190 nan 0.000 0.434 13 F N 2.756 122.735 119.950 0.048 0.000 2.422 13 F HA 0.609 5.130 4.527 -0.010 0.000 0.333 13 F C 0.622 176.475 175.800 0.088 0.000 1.095 13 F CA -0.249 57.790 58.000 0.064 0.000 1.038 13 F CB 1.425 40.474 39.000 0.083 0.000 1.156 13 F HN 0.375 nan 8.300 nan 0.000 0.483 14 E N 0.965 121.283 120.200 0.197 0.000 2.359 14 E HA 0.806 5.151 4.350 -0.008 0.000 0.266 14 E C -0.321 176.401 176.600 0.204 0.000 0.920 14 E CA -0.826 55.719 56.400 0.242 0.000 0.788 14 E CB 2.287 32.073 29.700 0.143 0.000 1.279 14 E HN 0.796 nan 8.360 nan 0.000 0.438 15 G N 0.175 109.128 108.800 0.255 0.000 2.339 15 G HA2 0.152 4.107 3.960 -0.008 0.000 0.302 15 G HA3 0.152 4.107 3.960 -0.008 0.000 0.302 15 G C -1.073 174.100 174.900 0.455 0.000 1.425 15 G CA -0.978 44.221 45.100 0.165 0.000 0.899 15 G HN 0.290 nan 8.290 nan 0.000 0.619 16 L N 0.035 121.469 121.223 0.352 0.000 2.468 16 L HA 0.242 4.577 4.340 -0.008 0.000 0.253 16 L C 0.792 177.893 176.870 0.385 0.000 1.237 16 L CA -0.187 54.907 54.840 0.423 0.000 0.823 16 L CB 0.218 42.425 42.059 0.247 0.000 1.124 16 L HN 0.612 nan 8.230 nan 0.000 0.504 17 D N -0.416 120.239 120.400 0.424 0.000 2.382 17 D HA 0.148 4.784 4.640 -0.008 0.000 0.240 17 D C 0.189 176.672 176.300 0.306 0.000 1.146 17 D CA -0.021 54.199 54.000 0.367 0.000 0.897 17 D CB 0.369 41.390 40.800 0.368 0.000 1.197 17 D HN 0.286 nan 8.370 nan 0.000 0.432 18 R N 0.048 120.693 120.500 0.241 0.000 3.741 18 R HA -0.177 4.158 4.340 -0.008 0.000 0.292 18 R C 0.528 176.912 176.300 0.139 0.000 1.176 18 R CA 0.922 57.133 56.100 0.185 0.000 0.794 18 R CB -2.437 28.008 30.300 0.242 0.000 1.213 18 R HN 0.425 nan 8.270 nan 0.000 0.494 19 S N -1.956 113.828 115.700 0.140 0.000 2.614 19 S HA 0.379 4.844 4.470 -0.008 0.000 0.230 19 S C 1.317 175.952 174.600 0.058 0.000 0.952 19 S CA 0.283 58.546 58.200 0.105 0.000 0.949 19 S CB 0.933 64.177 63.200 0.074 0.000 0.786 19 S HN 1.020 nan 8.310 nan 0.000 0.478 20 G N 1.625 110.450 108.800 0.042 0.000 2.136 20 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.242 20 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.242 20 G C 0.755 175.615 174.900 -0.067 0.000 0.989 20 G CA 0.409 45.504 45.100 -0.009 0.000 0.682 20 G HN 0.524 nan 8.290 nan 0.000 0.522 21 K N 0.453 120.834 120.400 -0.032 0.000 2.020 21 K HA -0.131 4.184 4.320 -0.008 0.000 0.212 21 K C 2.745 179.214 176.600 -0.219 0.000 1.050 21 K CA 1.925 58.152 56.287 -0.100 0.000 0.929 21 K CB -0.324 32.218 32.500 0.070 0.000 0.714 21 K HN 0.410 nan 8.250 nan 0.000 0.443 22 S N 0.575 116.224 115.700 -0.085 0.000 2.363 22 S HA -0.170 4.295 4.470 -0.008 0.000 0.218 22 S C 2.087 176.618 174.600 -0.115 0.000 1.035 22 S CA 2.014 60.177 58.200 -0.062 0.000 1.043 22 S CB -0.757 62.422 63.200 -0.036 0.000 0.986 22 S HN 0.363 nan 8.310 nan 0.000 0.423 23 T N 2.491 116.982 114.554 -0.105 0.000 2.668 23 T HA -0.232 4.113 4.350 -0.008 0.000 0.265 23 T C 1.870 176.470 174.700 -0.168 0.000 1.041 23 T CA 1.700 63.733 62.100 -0.111 0.000 1.160 23 T CB -0.466 68.352 68.868 -0.083 0.000 0.857 23 T HN 0.306 nan 8.240 nan 0.000 0.455 24 Q N 0.560 120.197 119.800 -0.272 0.000 2.096 24 Q HA 0.011 4.346 4.340 -0.008 0.000 0.197 24 Q C 2.908 178.569 176.000 -0.565 0.000 0.964 24 Q CA 1.503 57.095 55.803 -0.352 0.000 0.838 24 Q CB -0.612 27.904 28.738 -0.369 0.000 0.906 24 Q HN 0.757 nan 8.270 nan 0.000 0.444 25 S N 1.602 116.765 115.700 -0.894 0.000 2.359 25 S HA -0.152 4.313 4.470 -0.008 0.000 0.224 25 S C 1.802 176.304 174.600 -0.163 0.000 1.035 25 S CA 1.048 58.884 58.200 -0.608 0.000 1.018 25 S CB -0.290 62.555 63.200 -0.591 0.000 0.876 25 S HN 0.305 nan 8.310 nan 0.000 0.448 26 K N 1.628 122.009 120.400 -0.031 0.000 2.032 26 K HA -0.028 4.287 4.320 -0.008 0.000 0.209 26 K C 2.254 178.857 176.600 0.005 0.000 1.048 26 K CA 1.416 57.738 56.287 0.060 0.000 0.927 26 K CB -0.745 31.768 32.500 0.021 0.000 0.712 26 K HN 0.365 nan 8.250 nan 0.000 0.441 27 L N 0.756 121.935 121.223 -0.073 0.000 1.994 27 L HA -0.194 4.141 4.340 -0.008 0.000 0.208 27 L C 2.575 179.501 176.870 0.093 0.000 1.071 27 L CA 0.563 55.308 54.840 -0.158 0.000 0.745 27 L CB -0.511 41.272 42.059 -0.460 0.000 0.892 27 L HN 0.123 nan 8.230 nan 0.000 0.431 28 L N -0.355 121.011 121.223 0.238 0.000 2.013 28 L HA -0.204 4.131 4.340 -0.008 0.000 0.212 28 L C 2.403 179.438 176.870 0.274 0.000 1.073 28 L CA 1.719 56.762 54.840 0.338 0.000 0.753 28 L CB -0.540 41.732 42.059 0.355 0.000 0.890 28 L HN -0.061 nan 8.230 nan 0.000 0.432 29 V N 0.738 120.756 119.914 0.173 0.000 2.233 29 V HA -0.356 3.759 4.120 -0.008 0.000 0.247 29 V C 2.659 178.814 176.094 0.102 0.000 1.050 29 V CA 2.194 64.576 62.300 0.136 0.000 1.010 29 V CB -0.980 30.932 31.823 0.147 0.000 0.637 29 V HN 0.773 nan 8.190 nan 0.000 0.444 30 E N -0.265 119.986 120.200 0.085 0.000 2.160 30 E HA -0.333 4.012 4.350 -0.008 0.000 0.195 30 E C 2.227 178.860 176.600 0.054 0.000 0.991 30 E CA 2.055 58.480 56.400 0.042 0.000 0.810 30 E CB -0.686 29.021 29.700 0.011 0.000 0.742 30 E HN 0.720 nan 8.360 nan 0.000 0.466 31 Y N 1.561 121.875 120.300 0.024 0.000 2.145 31 Y HA -0.156 4.389 4.550 -0.009 0.000 0.286 31 Y C 2.017 177.902 175.900 -0.024 0.000 1.145 31 Y CA 1.728 59.855 58.100 0.045 0.000 1.148 31 Y CB -0.205 38.351 38.460 0.160 0.000 0.981 31 Y HN 0.006 nan 8.280 nan 0.000 0.507 32 L N 0.106 121.261 121.223 -0.113 0.000 2.093 32 L HA -0.189 4.146 4.340 -0.008 0.000 0.208 32 L C 2.494 179.180 176.870 -0.307 0.000 1.085 32 L CA 1.468 56.127 54.840 -0.302 0.000 0.755 32 L CB -0.432 41.523 42.059 -0.173 0.000 0.904 32 L HN 0.126 nan 8.230 nan 0.000 0.435 33 K N -0.022 120.273 120.400 -0.175 0.000 2.152 33 K HA -0.163 4.152 4.320 -0.008 0.000 0.206 33 K C 1.710 178.205 176.600 -0.174 0.000 1.048 33 K CA 1.431 57.634 56.287 -0.139 0.000 0.933 33 K CB -0.128 32.330 32.500 -0.069 0.000 0.721 33 K HN 0.425 nan 8.250 nan 0.000 0.447 34 N N 0.204 118.769 118.700 -0.225 0.000 2.409 34 N HA -0.046 4.689 4.740 -0.008 0.000 0.179 34 N C 0.489 175.839 175.510 -0.267 0.000 1.032 34 N CA 0.432 53.350 53.050 -0.219 0.000 0.898 34 N CB 0.163 38.522 38.487 -0.212 0.000 0.971 34 N HN 0.230 nan 8.380 nan 0.000 0.441 35 N N 1.078 119.555 118.700 -0.371 0.000 2.275 35 N HA 0.016 4.752 4.740 -0.008 0.000 0.236 35 N C -0.727 174.630 175.510 -0.255 0.000 1.154 35 N CA -0.059 52.793 53.050 -0.330 0.000 0.866 35 N CB 0.495 38.705 38.487 -0.462 0.000 1.093 35 N HN 0.098 nan 8.380 nan 0.000 0.515 36 N N 0.848 119.416 118.700 -0.221 0.000 2.746 36 N HA -0.162 4.573 4.740 -0.008 0.000 0.250 36 N C -1.795 173.598 175.510 -0.195 0.000 1.055 36 N CA 0.298 53.248 53.050 -0.167 0.000 0.699 36 N CB -1.273 37.143 38.487 -0.118 0.000 0.919 36 N HN -0.040 nan 8.380 nan 0.000 0.548 37 V N 1.009 120.761 119.914 -0.270 0.000 2.380 37 V HA 0.291 4.406 4.120 -0.008 0.000 0.286 37 V C 0.439 176.369 176.094 -0.272 0.000 1.015 37 V CA -0.986 61.090 62.300 -0.374 0.000 0.834 37 V CB 1.548 32.919 31.823 -0.753 0.000 1.009 37 V HN 0.252 nan 8.190 nan 0.000 0.428 38 E N 2.606 122.724 120.200 -0.136 0.000 2.465 38 E HA 0.284 4.629 4.350 -0.008 0.000 0.260 38 E C -0.520 176.081 176.600 0.002 0.000 0.980 38 E CA 0.256 56.631 56.400 -0.042 0.000 0.927 38 E CB 1.811 31.520 29.700 0.016 0.000 0.934 38 E HN 0.456 nan 8.360 nan 0.000 0.459 39 V N 3.532 123.466 119.914 0.032 0.000 2.888 39 V HA 0.317 4.433 4.120 -0.008 0.000 0.309 39 V C -1.533 174.632 176.094 0.119 0.000 1.114 39 V CA -0.840 61.525 62.300 0.109 0.000 0.940 39 V CB 2.117 33.993 31.823 0.088 0.000 1.021 39 V HN 0.501 nan 8.190 nan 0.000 0.426 40 K N 4.294 124.783 120.400 0.149 0.000 2.358 40 K HA 0.392 4.707 4.320 -0.008 0.000 0.260 40 K C -0.967 175.751 176.600 0.196 0.000 0.956 40 K CA -0.478 55.896 56.287 0.144 0.000 0.834 40 K CB 1.680 34.242 32.500 0.104 0.000 1.102 40 K HN 0.979 nan 8.250 nan 0.000 0.431 41 H N 4.059 123.191 119.070 0.104 0.000 2.668 41 H HA 0.353 4.904 4.556 -0.009 0.000 0.303 41 H C -0.524 174.880 175.328 0.127 0.000 1.074 41 H CA -0.371 55.754 56.048 0.127 0.000 1.406 41 H CB 0.486 30.312 29.762 0.107 0.000 1.442 41 H HN 0.353 nan 8.280 nan 0.000 0.482 42 L N 4.729 126.174 121.223 0.370 0.000 2.257 42 L HA 0.514 4.849 4.340 -0.008 0.000 0.257 42 L C -1.281 175.771 176.870 0.303 0.000 1.033 42 L CA -1.345 53.612 54.840 0.196 0.000 0.835 42 L CB 1.543 43.507 42.059 -0.159 0.000 1.398 42 L HN 0.638 nan 8.230 nan 0.000 0.429 43 Y N -1.630 118.560 120.300 -0.184 0.000 2.638 43 Y HA 0.786 5.333 4.550 -0.006 0.000 0.335 43 Y C -1.668 173.975 175.900 -0.429 0.000 1.155 43 Y CA -1.725 56.312 58.100 -0.104 0.000 1.046 43 Y CB 1.170 39.658 38.460 0.046 0.000 1.303 43 Y HN 0.216 nan 8.280 nan 0.000 0.460 44 F N 1.864 121.929 119.950 0.192 0.000 2.578 44 F HA 0.703 5.219 4.527 -0.018 0.000 0.311 44 F C -2.567 173.382 175.800 0.247 0.000 1.094 44 F CA -2.443 55.624 58.000 0.112 0.000 0.923 44 F CB 2.487 41.556 39.000 0.116 0.000 1.230 44 F HN 0.318 nan 8.300 nan 0.000 0.450 45 P HA 0.077 nan 4.420 nan 0.000 0.275 45 P C -0.857 176.581 177.300 0.231 0.000 1.228 45 P CA -0.302 63.091 63.100 0.488 0.000 0.786 45 P CB 0.873 32.845 31.700 0.454 0.000 0.927 46 N N 2.470 121.206 118.700 0.059 0.000 2.415 46 N HA 0.054 4.789 4.740 -0.008 0.000 0.246 46 N C 0.731 176.303 175.510 0.104 0.000 1.078 46 N CA -0.132 52.853 53.050 -0.108 0.000 0.942 46 N CB 0.092 38.421 38.487 -0.263 0.000 1.140 46 N HN 0.208 nan 8.380 nan 0.000 0.501 47 R N 1.900 122.497 120.500 0.161 0.000 2.310 47 R HA 0.081 4.416 4.340 -0.008 0.000 0.202 47 R C 0.228 176.591 176.300 0.105 0.000 0.933 47 R CA 0.212 56.391 56.100 0.132 0.000 1.054 47 R CB 0.444 30.831 30.300 0.145 0.000 0.985 47 R HN 0.505 nan 8.270 nan 0.000 0.489 48 E N 0.556 120.822 120.200 0.109 0.000 2.250 48 E HA -0.033 4.312 4.350 -0.008 0.000 0.192 48 E C 1.126 177.765 176.600 0.066 0.000 0.986 48 E CA 0.763 57.214 56.400 0.085 0.000 0.849 48 E CB -0.102 29.651 29.700 0.089 0.000 0.797 48 E HN 0.283 nan 8.360 nan 0.000 0.482 49 T N -2.120 112.480 114.554 0.075 0.000 2.766 49 T HA 0.319 4.664 4.350 -0.008 0.000 0.295 49 T C 1.607 176.332 174.700 0.041 0.000 1.024 49 T CA -0.089 62.043 62.100 0.055 0.000 1.018 49 T CB 1.310 70.219 68.868 0.069 0.000 1.002 49 T HN 0.040 nan 8.240 nan 0.000 0.532 50 G N 0.675 109.491 108.800 0.027 0.000 2.681 50 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.220 50 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.220 50 G C 1.443 176.353 174.900 0.016 0.000 1.210 50 G CA 1.291 46.402 45.100 0.018 0.000 0.783 50 G HN 0.822 nan 8.290 nan 0.000 0.609 51 I N 1.340 121.921 120.570 0.018 0.000 2.163 51 I HA -0.172 3.993 4.170 -0.008 0.000 0.243 51 I C 3.175 179.284 176.117 -0.013 0.000 1.085 51 I CA 1.217 62.517 61.300 0.000 0.000 1.347 51 I CB -0.950 37.058 38.000 0.014 0.000 1.044 51 I HN 0.304 nan 8.210 nan 0.000 0.408 52 G N 0.161 108.976 108.800 0.025 0.000 2.513 52 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.219 52 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.219 52 G C 1.560 176.472 174.900 0.020 0.000 1.160 52 G CA 0.871 45.991 45.100 0.033 0.000 0.767 52 G HN 0.410 nan 8.290 nan 0.000 0.571 53 Q N -0.279 119.537 119.800 0.027 0.000 2.096 53 Q HA -0.060 4.275 4.340 -0.008 0.000 0.204 53 Q C 2.632 178.642 176.000 0.016 0.000 0.982 53 Q CA 1.365 57.184 55.803 0.027 0.000 0.850 53 Q CB -0.215 28.538 28.738 0.026 0.000 0.901 53 Q HN 0.631 nan 8.270 nan 0.000 0.422 54 I N 0.060 120.629 120.570 -0.002 0.000 2.202 54 I HA -0.263 3.902 4.170 -0.008 0.000 0.242 54 I C 2.054 178.159 176.117 -0.020 0.000 1.091 54 I CA 0.956 62.252 61.300 -0.006 0.000 1.368 54 I CB -0.332 37.655 38.000 -0.021 0.000 1.058 54 I HN 0.222 nan 8.210 nan 0.000 0.410 55 I N 0.130 120.641 120.570 -0.097 0.000 2.248 55 I HA -0.331 3.834 4.170 -0.008 0.000 0.248 55 I C 2.767 178.890 176.117 0.009 0.000 1.107 55 I CA 1.348 62.534 61.300 -0.189 0.000 1.373 55 I CB -0.477 37.268 38.000 -0.426 0.000 1.055 55 I HN 0.251 nan 8.210 nan 0.000 0.418 56 S N 0.864 116.583 115.700 0.032 0.000 2.348 56 S HA -0.192 4.273 4.470 -0.008 0.000 0.221 56 S C 2.018 176.660 174.600 0.069 0.000 1.033 56 S CA 1.499 59.740 58.200 0.069 0.000 1.010 56 S CB -0.040 63.197 63.200 0.061 0.000 0.891 56 S HN 0.336 nan 8.310 nan 0.000 0.442 57 K N -0.459 119.977 120.400 0.060 0.000 2.103 57 K HA -0.148 4.167 4.320 -0.008 0.000 0.207 57 K C 1.989 178.623 176.600 0.055 0.000 1.048 57 K CA 1.712 58.026 56.287 0.046 0.000 0.930 57 K CB -0.450 32.076 32.500 0.043 0.000 0.716 57 K HN 0.547 nan 8.250 nan 0.000 0.444 58 Y N 1.729 122.012 120.300 -0.027 0.000 2.114 58 Y HA -0.273 4.276 4.550 -0.002 0.000 0.282 58 Y C 1.695 177.566 175.900 -0.048 0.000 1.165 58 Y CA 1.612 59.695 58.100 -0.029 0.000 1.148 58 Y CB -0.207 38.237 38.460 -0.026 0.000 0.972 58 Y HN -0.054 nan 8.280 nan 0.000 0.504 59 L N 0.118 121.340 121.223 -0.002 0.000 2.093 59 L HA -0.181 4.154 4.340 -0.008 0.000 0.208 59 L C 2.053 178.832 176.870 -0.152 0.000 1.085 59 L CA 1.436 56.211 54.840 -0.107 0.000 0.755 59 L CB -0.520 41.595 42.059 0.093 0.000 0.904 59 L HN 0.113 nan 8.230 nan 0.000 0.435 60 K N 0.089 120.442 120.400 -0.078 0.000 2.551 60 K HA 0.056 4.371 4.320 -0.008 0.000 0.192 60 K C 0.636 177.176 176.600 -0.100 0.000 1.027 60 K CA 0.114 56.359 56.287 -0.070 0.000 1.059 60 K CB 0.068 32.553 32.500 -0.025 0.000 0.831 60 K HN 0.208 nan 8.250 nan 0.000 0.508 61 M N -0.220 119.278 119.600 -0.169 0.000 2.811 61 M HA -0.281 4.194 4.480 -0.008 0.000 0.183 61 M C 0.427 176.675 176.300 -0.087 0.000 0.618 61 M CA 0.956 56.155 55.300 -0.168 0.000 0.633 61 M CB -1.312 31.198 32.600 -0.151 0.000 2.305 61 M HN 0.177 nan 8.290 nan 0.000 0.472 62 E N 0.734 120.901 120.200 -0.055 0.000 2.418 62 E HA -0.041 4.304 4.350 -0.008 0.000 0.197 62 E C 0.669 177.265 176.600 -0.007 0.000 1.026 62 E CA 1.044 57.431 56.400 -0.022 0.000 0.862 62 E CB 0.016 29.712 29.700 -0.006 0.000 0.799 62 E HN 0.869 nan 8.360 nan 0.000 0.518 63 N N -1.792 116.904 118.700 -0.006 0.000 2.934 63 N HA 0.278 5.013 4.740 -0.008 0.000 0.253 63 N C -1.404 174.128 175.510 0.036 0.000 1.466 63 N CA -0.780 52.286 53.050 0.027 0.000 0.858 63 N CB 2.097 40.618 38.487 0.057 0.000 1.459 63 N HN -0.206 nan 8.380 nan 0.000 0.532 64 S N -0.174 115.569 115.700 0.073 0.000 2.568 64 S HA 0.774 5.240 4.470 -0.008 0.000 0.293 64 S C -1.081 173.622 174.600 0.172 0.000 1.089 64 S CA -0.774 57.505 58.200 0.130 0.000 0.945 64 S CB 0.956 64.203 63.200 0.079 0.000 1.077 64 S HN 0.586 nan 8.310 nan 0.000 0.485 65 M N 1.331 121.083 119.600 0.253 0.000 2.569 65 M HA 0.521 4.996 4.480 -0.008 0.000 0.279 65 M C -0.202 176.193 176.300 0.160 0.000 1.253 65 M CA -0.990 54.406 55.300 0.160 0.000 0.867 65 M CB 1.535 34.197 32.600 0.103 0.000 1.727 65 M HN 0.537 nan 8.290 nan 0.000 0.467 66 S N 0.203 115.964 115.700 0.102 0.000 2.573 66 S HA 0.138 4.603 4.470 -0.008 0.000 0.277 66 S C 0.407 175.071 174.600 0.106 0.000 1.346 66 S CA 0.245 58.500 58.200 0.093 0.000 1.034 66 S CB 0.281 63.514 63.200 0.055 0.000 0.879 66 S HN 0.921 nan 8.310 nan 0.000 0.528 67 N N 1.930 120.697 118.700 0.111 0.000 2.037 67 N HA -0.211 4.524 4.740 -0.008 0.000 0.196 67 N C 1.773 177.369 175.510 0.143 0.000 1.034 67 N CA 1.852 54.980 53.050 0.131 0.000 0.861 67 N CB -0.231 38.300 38.487 0.074 0.000 1.039 67 N HN 0.838 nan 8.380 nan 0.000 0.427 68 E N 0.405 120.652 120.200 0.079 0.000 2.208 68 E HA -0.088 4.257 4.350 -0.008 0.000 0.193 68 E C 1.666 178.429 176.600 0.271 0.000 0.988 68 E CA 1.065 57.566 56.400 0.168 0.000 0.828 68 E CB -0.545 29.130 29.700 -0.043 0.000 0.763 68 E HN 0.385 nan 8.360 nan 0.000 0.478 69 T N 1.901 116.547 114.554 0.153 0.000 2.737 69 T HA -0.117 4.229 4.350 -0.008 0.000 0.265 69 T C 1.973 176.719 174.700 0.076 0.000 1.038 69 T CA 1.090 63.258 62.100 0.112 0.000 1.144 69 T CB -0.240 68.663 68.868 0.058 0.000 0.866 69 T HN 0.050 nan 8.240 nan 0.000 0.434 70 I N 0.885 121.463 120.570 0.013 0.000 2.202 70 I HA -0.102 4.063 4.170 -0.008 0.000 0.242 70 I C 2.222 178.418 176.117 0.132 0.000 1.091 70 I CA 1.312 62.534 61.300 -0.130 0.000 1.368 70 I CB -0.641 37.043 38.000 -0.526 0.000 1.058 70 I HN 0.293 nan 8.210 nan 0.000 0.410 71 H N 0.473 119.672 119.070 0.215 0.000 2.265 71 H HA -0.227 4.326 4.556 -0.005 0.000 0.293 71 H C 2.170 177.646 175.328 0.248 0.000 1.089 71 H CA 2.792 59.025 56.048 0.308 0.000 1.244 71 H CB -0.430 29.537 29.762 0.342 0.000 1.355 71 H HN 0.346 nan 8.280 nan 0.000 0.485 72 L N -0.175 121.205 121.223 0.262 0.000 2.042 72 L HA -0.215 4.121 4.340 -0.008 0.000 0.210 72 L C 2.698 179.592 176.870 0.041 0.000 1.076 72 L CA 1.056 55.973 54.840 0.130 0.000 0.749 72 L CB -0.523 41.634 42.059 0.163 0.000 0.893 72 L HN 0.408 nan 8.230 nan 0.000 0.432 73 L N -1.359 119.868 121.223 0.007 0.000 2.079 73 L HA -0.259 4.076 4.340 -0.008 0.000 0.210 73 L C 2.628 179.440 176.870 -0.096 0.000 1.081 73 L CA 1.602 56.396 54.840 -0.076 0.000 0.752 73 L CB -0.478 41.477 42.059 -0.174 0.000 0.896 73 L HN 0.176 nan 8.230 nan 0.000 0.433 74 F N -0.356 119.543 119.950 -0.086 0.000 2.102 74 F HA -0.235 4.313 4.527 0.035 0.000 0.298 74 F C 3.012 178.715 175.800 -0.160 0.000 1.105 74 F CA 1.749 59.683 58.000 -0.110 0.000 1.239 74 F CB -0.707 38.204 39.000 -0.148 0.000 0.991 74 F HN 0.018 nan 8.300 nan 0.000 0.474 75 S N -0.217 115.492 115.700 0.015 0.000 2.343 75 S HA -0.200 4.265 4.470 -0.008 0.000 0.219 75 S C 2.414 177.084 174.600 0.116 0.000 1.033 75 S CA 1.297 59.482 58.200 -0.026 0.000 1.014 75 S CB -0.819 62.377 63.200 -0.007 0.000 0.915 75 S HN 0.324 nan 8.310 nan 0.000 0.435 76 A N 2.113 125.020 122.820 0.145 0.000 1.909 76 A HA -0.311 4.004 4.320 -0.008 0.000 0.221 76 A C 2.079 179.765 177.584 0.170 0.000 1.223 76 A CA 2.393 54.528 52.037 0.162 0.000 0.658 76 A CB -1.663 17.376 19.000 0.065 0.000 0.831 76 A HN 0.817 nan 8.150 nan 0.000 0.462 77 N N -1.043 117.724 118.700 0.112 0.000 2.137 77 N HA -0.211 4.524 4.740 -0.008 0.000 0.190 77 N C 2.053 177.704 175.510 0.236 0.000 1.017 77 N CA 1.451 54.609 53.050 0.182 0.000 0.859 77 N CB -0.108 38.469 38.487 0.150 0.000 1.002 77 N HN 0.566 nan 8.380 nan 0.000 0.428 78 R N -0.643 119.776 120.500 -0.135 0.000 2.073 78 R HA -0.098 4.237 4.340 -0.008 0.000 0.229 78 R C 1.939 178.186 176.300 -0.089 0.000 1.120 78 R CA 1.340 57.139 56.100 -0.502 0.000 0.967 78 R CB -0.283 29.434 30.300 -0.972 0.000 0.862 78 R HN 0.384 nan 8.270 nan 0.000 0.436 79 W N 1.949 123.218 121.300 -0.053 0.000 2.374 79 W HA -0.169 4.479 4.660 -0.021 0.000 0.288 79 W C 1.883 178.430 176.519 0.047 0.000 1.218 79 W CA 1.230 58.567 57.345 -0.013 0.000 1.245 79 W CB 0.016 29.446 29.460 -0.050 0.000 1.126 79 W HN 0.274 nan 8.180 nan 0.000 0.545 80 E N -1.067 119.312 120.200 0.298 0.000 2.511 80 E HA -0.135 4.210 4.350 -0.008 0.000 0.196 80 E C 0.674 177.246 176.600 -0.046 0.000 1.066 80 E CA 1.079 57.553 56.400 0.124 0.000 0.871 80 E CB -0.409 29.322 29.700 0.052 0.000 0.863 80 E HN 0.425 nan 8.360 nan 0.000 0.520 81 H N -0.843 118.327 119.070 0.167 0.000 2.827 81 H HA 0.239 4.785 4.556 -0.017 0.000 0.269 81 H C 1.357 176.740 175.328 0.091 0.000 1.031 81 H CA -0.025 56.116 56.048 0.155 0.000 1.202 81 H CB 0.435 30.386 29.762 0.315 0.000 1.511 81 H HN 0.051 nan 8.280 nan 0.000 0.517 82 M N 0.509 120.208 119.600 0.166 0.000 2.195 82 M HA -0.190 4.285 4.480 -0.008 0.000 0.260 82 M C 1.565 177.884 176.300 0.032 0.000 1.066 82 M CA 1.189 56.525 55.300 0.060 0.000 1.089 82 M CB -0.663 31.973 32.600 0.060 0.000 1.377 82 M HN 0.429 nan 8.290 nan 0.000 0.411 83 N N -0.180 118.546 118.700 0.044 0.000 2.080 83 N HA -0.181 4.554 4.740 -0.008 0.000 0.189 83 N C 1.708 177.216 175.510 -0.002 0.000 1.036 83 N CA 1.311 54.367 53.050 0.011 0.000 0.846 83 N CB -0.065 38.426 38.487 0.007 0.000 1.015 83 N HN 0.476 nan 8.380 nan 0.000 0.423 84 E N 1.073 121.276 120.200 0.004 0.000 2.049 84 E HA -0.189 4.156 4.350 -0.008 0.000 0.198 84 E C 2.056 178.653 176.600 -0.006 0.000 1.007 84 E CA 1.184 57.588 56.400 0.007 0.000 0.809 84 E CB -0.056 29.658 29.700 0.024 0.000 0.749 84 E HN 0.297 nan 8.360 nan 0.000 0.450 85 I N 0.500 121.057 120.570 -0.022 0.000 2.202 85 I HA -0.258 3.907 4.170 -0.008 0.000 0.242 85 I C 2.637 178.702 176.117 -0.086 0.000 1.091 85 I CA 1.399 62.633 61.300 -0.109 0.000 1.368 85 I CB -0.233 37.633 38.000 -0.223 0.000 1.058 85 I HN 0.110 nan 8.210 nan 0.000 0.410 86 K N 0.741 121.091 120.400 -0.084 0.000 2.044 86 K HA -0.214 4.102 4.320 -0.008 0.000 0.210 86 K C 2.198 178.818 176.600 0.034 0.000 1.049 86 K CA 2.093 58.327 56.287 -0.089 0.000 0.927 86 K CB -0.205 32.173 32.500 -0.204 0.000 0.713 86 K HN 0.087 nan 8.250 nan 0.000 0.443 87 S N 0.607 116.314 115.700 0.012 0.000 2.351 87 S HA -0.133 4.332 4.470 -0.008 0.000 0.220 87 S C 1.803 176.433 174.600 0.049 0.000 1.035 87 S CA 1.683 59.903 58.200 0.034 0.000 1.031 87 S CB -0.383 62.828 63.200 0.018 0.000 0.928 87 S HN 0.296 nan 8.310 nan 0.000 0.433 88 L N 1.003 122.246 121.223 0.033 0.000 2.013 88 L HA -0.172 4.163 4.340 -0.008 0.000 0.212 88 L C 2.358 179.263 176.870 0.059 0.000 1.073 88 L CA 1.251 56.116 54.840 0.043 0.000 0.753 88 L CB -0.602 41.472 42.059 0.026 0.000 0.890 88 L HN 0.297 nan 8.230 nan 0.000 0.432 89 L N -0.831 120.426 121.223 0.058 0.000 2.046 89 L HA -0.240 4.095 4.340 -0.008 0.000 0.208 89 L C 2.556 179.478 176.870 0.087 0.000 1.077 89 L CA 1.109 55.986 54.840 0.063 0.000 0.747 89 L CB -0.398 41.725 42.059 0.106 0.000 0.896 89 L HN 0.261 nan 8.230 nan 0.000 0.432 90 L N -0.296 121.029 121.223 0.170 0.000 2.081 90 L HA -0.273 4.062 4.340 -0.008 0.000 0.212 90 L C 2.557 179.473 176.870 0.076 0.000 1.080 90 L CA 1.506 56.433 54.840 0.145 0.000 0.754 90 L CB -0.331 41.819 42.059 0.152 0.000 0.893 90 L HN 0.229 nan 8.230 nan 0.000 0.433 91 K N -0.860 119.582 120.400 0.070 0.000 2.296 91 K HA 0.003 4.318 4.320 -0.008 0.000 0.200 91 K C 1.276 177.915 176.600 0.066 0.000 1.048 91 K CA 0.730 57.053 56.287 0.060 0.000 0.966 91 K CB 0.167 32.701 32.500 0.057 0.000 0.754 91 K HN 0.481 nan 8.250 nan 0.000 0.466 92 G N 1.121 109.966 108.800 0.076 0.000 2.179 92 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.220 92 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.220 92 G C -0.047 174.979 174.900 0.210 0.000 0.990 92 G CA -0.420 44.751 45.100 0.118 0.000 0.646 92 G HN 0.097 nan 8.290 nan 0.000 0.517 93 I N 1.406 122.075 120.570 0.164 0.000 2.517 93 I HA 0.372 4.537 4.170 -0.008 0.000 0.285 93 I C 0.731 177.025 176.117 0.295 0.000 1.106 93 I CA -0.653 60.771 61.300 0.206 0.000 1.402 93 I CB 0.130 38.205 38.000 0.124 0.000 1.399 93 I HN 0.147 nan 8.210 nan 0.000 0.535 94 W N 5.895 127.211 121.300 0.027 0.000 2.150 94 W HA 0.422 5.076 4.660 -0.009 0.000 0.341 94 W C -0.240 176.308 176.519 0.050 0.000 1.276 94 W CA -0.422 56.949 57.345 0.044 0.000 1.238 94 W CB 0.282 29.778 29.460 0.060 0.000 1.128 94 W HN 0.039 nan 8.180 nan 0.000 0.581 95 V N 3.704 123.774 119.914 0.260 0.000 2.378 95 V HA 0.317 4.432 4.120 -0.008 0.000 0.288 95 V C -0.478 175.795 176.094 0.298 0.000 1.016 95 V CA -1.128 61.285 62.300 0.188 0.000 0.840 95 V CB 1.271 33.061 31.823 -0.055 0.000 0.994 95 V HN 0.218 nan 8.190 nan 0.000 0.431 96 V N 4.527 124.588 119.914 0.246 0.000 2.370 96 V HA 0.390 4.505 4.120 -0.008 0.000 0.279 96 V C 0.001 176.196 176.094 0.169 0.000 1.029 96 V CA -0.320 62.119 62.300 0.232 0.000 0.870 96 V CB 1.425 33.355 31.823 0.178 0.000 0.984 96 V HN 0.990 nan 8.190 nan 0.000 0.451 97 C N 5.060 124.520 119.300 0.268 0.000 2.507 97 C HA 0.782 5.237 4.460 -0.008 0.000 0.319 97 C C -0.722 174.462 174.990 0.323 0.000 1.208 97 C CA -0.584 58.601 59.018 0.279 0.000 1.619 97 C CB 1.156 29.145 27.740 0.415 0.000 2.230 97 C HN 1.058 nan 8.230 nan 0.000 0.492 98 D N 4.067 124.663 120.400 0.327 0.000 2.425 98 D HA 0.651 5.286 4.640 -0.008 0.000 0.240 98 D C -0.718 175.828 176.300 0.411 0.000 1.080 98 D CA -0.116 54.103 54.000 0.366 0.000 0.836 98 D CB 0.586 41.544 40.800 0.263 0.000 1.125 98 D HN 0.842 nan 8.370 nan 0.000 0.525 99 R N 0.572 121.331 120.500 0.432 0.000 1.005 99 R HA -0.165 4.170 4.340 -0.008 0.000 0.429 99 R C -1.676 174.988 176.300 0.607 0.000 1.360 99 R CA 0.077 56.461 56.100 0.473 0.000 1.140 99 R CB -1.048 29.496 30.300 0.408 0.000 3.349 99 R HN 0.696 nan 8.270 nan 0.000 0.512 100 Y N 0.128 120.615 120.300 0.311 0.000 3.221 100 Y HA 0.541 5.088 4.550 -0.006 0.000 0.267 100 Y C 0.813 176.685 175.900 -0.047 0.000 2.095 100 Y CA 0.378 58.554 58.100 0.126 0.000 1.020 100 Y CB 0.120 38.671 38.460 0.152 0.000 1.887 100 Y HN 0.570 nan 8.280 nan 0.000 0.454 101 A N -0.012 122.474 122.820 -0.558 0.000 2.019 101 A HA -0.150 4.165 4.320 -0.008 0.000 0.219 101 A C 1.633 179.123 177.584 -0.156 0.000 1.164 101 A CA 1.955 53.683 52.037 -0.516 0.000 0.644 101 A CB -1.257 17.277 19.000 -0.778 0.000 0.805 101 A HN 0.714 nan 8.150 nan 0.000 0.449 102 Y N 0.171 120.542 120.300 0.117 0.000 2.097 102 Y HA -0.198 4.348 4.550 -0.006 0.000 0.282 102 Y C 3.025 179.095 175.900 0.284 0.000 1.152 102 Y CA 1.397 59.532 58.100 0.057 0.000 1.136 102 Y CB -1.016 37.497 38.460 0.089 0.000 0.975 102 Y HN 0.236 nan 8.280 nan 0.000 0.498 103 S N -0.087 115.900 115.700 0.479 0.000 2.392 103 S HA -0.255 4.210 4.470 -0.008 0.000 0.232 103 S C 2.376 177.080 174.600 0.173 0.000 1.041 103 S CA 1.348 59.775 58.200 0.378 0.000 1.026 103 S CB -1.065 62.294 63.200 0.264 0.000 0.845 103 S HN 0.703 nan 8.310 nan 0.000 0.465 104 G N 0.782 109.609 108.800 0.044 0.000 2.453 104 G HA2 -0.163 3.792 3.960 -0.008 0.000 0.215 104 G HA3 -0.163 3.792 3.960 -0.008 0.000 0.215 104 G C 1.489 176.498 174.900 0.181 0.000 1.201 104 G CA 1.063 46.145 45.100 -0.031 0.000 0.784 104 G HN 0.429 nan 8.290 nan 0.000 0.545 105 V N 1.660 121.728 119.914 0.257 0.000 2.295 105 V HA -0.131 3.984 4.120 -0.008 0.000 0.246 105 V C 3.374 179.558 176.094 0.151 0.000 1.049 105 V CA 2.152 64.599 62.300 0.245 0.000 1.024 105 V CB -0.952 31.058 31.823 0.311 0.000 0.648 105 V HN 0.497 nan 8.190 nan 0.000 0.447 106 A N -1.202 121.725 122.820 0.178 0.000 1.873 106 A HA -0.274 4.041 4.320 -0.008 0.000 0.218 106 A C 2.089 179.572 177.584 -0.168 0.000 1.193 106 A CA 2.303 54.287 52.037 -0.089 0.000 0.629 106 A CB -0.827 17.819 19.000 -0.590 0.000 0.826 106 A HN 0.595 nan 8.150 nan 0.000 0.447 107 Y N 0.344 120.535 120.300 -0.181 0.000 2.206 107 Y HA -0.116 4.431 4.550 -0.004 0.000 0.292 107 Y C 3.099 178.881 175.900 -0.198 0.000 1.123 107 Y CA 1.548 59.498 58.100 -0.250 0.000 1.142 107 Y CB -0.119 38.155 38.460 -0.310 0.000 1.006 107 Y HN 0.308 nan 8.280 nan 0.000 0.518 108 S N -0.492 115.277 115.700 0.115 0.000 2.356 108 S HA -0.232 4.233 4.470 -0.008 0.000 0.223 108 S C 2.211 176.837 174.600 0.043 0.000 1.032 108 S CA 1.524 59.815 58.200 0.153 0.000 1.005 108 S CB -0.753 62.673 63.200 0.376 0.000 0.867 108 S HN 0.575 nan 8.310 nan 0.000 0.449 109 S N 1.484 117.186 115.700 0.005 0.000 2.428 109 S HA 0.035 4.500 4.470 -0.008 0.000 0.230 109 S C 1.914 176.489 174.600 -0.043 0.000 1.014 109 S CA 1.152 59.328 58.200 -0.040 0.000 0.957 109 S CB -0.623 62.527 63.200 -0.084 0.000 0.784 109 S HN 0.504 nan 8.310 nan 0.000 0.499 110 G N 0.683 109.440 108.800 -0.072 0.000 2.437 110 G HA2 0.348 4.303 3.960 -0.008 0.000 0.212 110 G HA3 0.348 4.303 3.960 -0.008 0.000 0.212 110 G C 1.600 176.460 174.900 -0.067 0.000 1.174 110 G CA 0.430 45.481 45.100 -0.082 0.000 0.811 110 G HN 0.735 nan 8.290 nan 0.000 0.537 111 A N -0.143 122.614 122.820 -0.104 0.000 2.072 111 A HA 0.446 4.761 4.320 -0.008 0.000 0.216 111 A C 1.668 179.292 177.584 0.066 0.000 1.156 111 A CA 0.496 52.504 52.037 -0.048 0.000 0.701 111 A CB -0.075 18.783 19.000 -0.236 0.000 0.816 111 A HN 0.320 nan 8.150 nan 0.000 0.458 112 L N -0.911 120.348 121.223 0.059 0.000 3.289 112 L HA 0.219 4.554 4.340 -0.008 0.000 0.291 112 L C -0.420 176.471 176.870 0.036 0.000 1.279 112 L CA -0.502 54.397 54.840 0.099 0.000 1.025 112 L CB -0.156 42.001 42.059 0.163 0.000 1.413 112 L HN 0.133 nan 8.230 nan 0.000 0.593 113 N N 1.508 120.214 118.700 0.011 0.000 2.696 113 N HA -0.202 4.533 4.740 -0.008 0.000 0.254 113 N C 0.115 175.598 175.510 -0.045 0.000 0.988 113 N CA 0.992 54.032 53.050 -0.017 0.000 0.775 113 N CB -1.056 37.422 38.487 -0.014 0.000 0.933 113 N HN 0.464 nan 8.380 nan 0.000 0.539 114 L N -0.152 121.041 121.223 -0.050 0.000 2.505 114 L HA 0.213 4.548 4.340 -0.008 0.000 0.226 114 L C 1.299 178.119 176.870 -0.083 0.000 1.211 114 L CA -0.401 54.382 54.840 -0.095 0.000 0.828 114 L CB 0.302 42.296 42.059 -0.107 0.000 1.331 114 L HN 0.199 nan 8.230 nan 0.000 0.513 115 N N 0.526 119.183 118.700 -0.072 0.000 2.511 115 N HA 0.044 4.779 4.740 -0.008 0.000 0.249 115 N C 0.532 176.027 175.510 -0.024 0.000 0.971 115 N CA -0.200 52.822 53.050 -0.045 0.000 0.938 115 N CB 1.483 39.947 38.487 -0.038 0.000 1.131 115 N HN 0.548 nan 8.380 nan 0.000 0.505 116 K N 2.454 122.780 120.400 -0.124 0.000 2.097 116 K HA -0.224 4.091 4.320 -0.008 0.000 0.214 116 K C 1.089 177.579 176.600 -0.182 0.000 1.052 116 K CA 2.393 58.543 56.287 -0.229 0.000 0.932 116 K CB 0.009 32.241 32.500 -0.447 0.000 0.716 116 K HN 0.496 nan 8.250 nan 0.000 0.455 117 T N -0.208 114.273 114.554 -0.122 0.000 2.708 117 T HA -0.180 4.165 4.350 -0.008 0.000 0.266 117 T C 1.194 175.873 174.700 -0.036 0.000 1.037 117 T CA 1.392 63.431 62.100 -0.102 0.000 1.146 117 T CB -0.555 68.278 68.868 -0.059 0.000 0.865 117 T HN 0.515 nan 8.240 nan 0.000 0.435 118 W N 1.212 122.442 121.300 -0.118 0.000 2.304 118 W HA -0.287 4.363 4.660 -0.017 0.000 0.315 118 W C 2.519 178.984 176.519 -0.091 0.000 1.233 118 W CA 1.062 58.350 57.345 -0.094 0.000 1.261 118 W CB -0.852 28.540 29.460 -0.114 0.000 1.150 118 W HN 0.235 nan 8.180 nan 0.000 0.494 119 C N -0.244 119.085 119.300 0.049 0.000 2.425 119 C HA -0.205 4.250 4.460 -0.008 0.000 0.277 119 C C 2.722 177.803 174.990 0.151 0.000 1.280 119 C CA 1.410 60.403 59.018 -0.041 0.000 1.744 119 C CB -1.392 26.317 27.740 -0.053 0.000 1.989 119 C HN 0.375 nan 8.230 nan 0.000 0.491 120 M N 0.751 120.337 119.600 -0.024 0.000 2.319 120 M HA -0.077 4.398 4.480 -0.008 0.000 0.265 120 M C 1.829 178.243 176.300 0.189 0.000 1.068 120 M CA 1.031 56.322 55.300 -0.016 0.000 1.118 120 M CB -0.620 31.610 32.600 -0.617 0.000 1.395 120 M HN 0.451 nan 8.290 nan 0.000 0.435 121 N N 0.884 119.579 118.700 -0.008 0.000 2.069 121 N HA -0.104 4.631 4.740 -0.008 0.000 0.191 121 N C -0.842 174.697 175.510 0.048 0.000 1.031 121 N CA 1.550 54.591 53.050 -0.016 0.000 0.852 121 N CB -1.609 36.762 38.487 -0.195 0.000 1.018 121 N HN 0.337 nan 8.380 nan 0.000 0.423 122 P HA -0.028 nan 4.420 nan 0.000 0.221 122 P C 0.442 177.927 177.300 0.309 0.000 1.150 122 P CA 1.201 64.342 63.100 0.068 0.000 0.800 122 P CB 0.147 31.834 31.700 -0.021 0.000 0.787 123 D N -0.743 119.804 120.400 0.245 0.000 2.289 123 D HA -0.040 4.595 4.640 -0.008 0.000 0.207 123 D C 1.160 177.464 176.300 0.007 0.000 0.966 123 D CA 0.336 54.373 54.000 0.062 0.000 0.868 123 D CB -0.307 40.447 40.800 -0.077 0.000 0.943 123 D HN 0.275 nan 8.370 nan 0.000 0.514 124 Q N 0.229 120.182 119.800 0.254 0.000 2.269 124 Q HA 0.117 4.452 4.340 -0.008 0.000 0.300 124 Q C 0.783 176.903 176.000 0.201 0.000 1.070 124 Q CA 1.194 57.105 55.803 0.179 0.000 0.957 124 Q CB 0.249 29.204 28.738 0.363 0.000 1.131 124 Q HN 0.373 nan 8.270 nan 0.000 0.377 125 G N 3.239 112.085 108.800 0.075 0.000 2.195 125 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.224 125 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.224 125 G C 0.076 175.014 174.900 0.064 0.000 0.990 125 G CA -0.032 45.173 45.100 0.175 0.000 0.639 125 G HN 0.564 nan 8.290 nan 0.000 0.514 126 L N 1.226 122.228 121.223 -0.369 0.000 2.467 126 L HA 0.377 4.712 4.340 -0.008 0.000 0.270 126 L C 1.446 178.250 176.870 -0.111 0.000 1.205 126 L CA -0.603 53.885 54.840 -0.586 0.000 0.828 126 L CB 0.539 42.080 42.059 -0.864 0.000 1.101 126 L HN 0.141 nan 8.230 nan 0.000 0.479 127 I N 2.635 123.202 120.570 -0.004 0.000 2.826 127 I HA -0.108 4.057 4.170 -0.008 0.000 0.295 127 I C 0.730 176.895 176.117 0.081 0.000 1.213 127 I CA 0.621 61.926 61.300 0.008 0.000 1.436 127 I CB 0.105 38.123 38.000 0.031 0.000 1.348 127 I HN 0.502 nan 8.210 nan 0.000 0.570 128 K N 8.601 128.947 120.400 -0.090 0.000 2.249 128 K HA 0.355 4.670 4.320 -0.008 0.000 0.280 128 K C -2.313 174.187 176.600 -0.166 0.000 1.033 128 K CA -1.499 54.699 56.287 -0.148 0.000 0.946 128 K CB 0.860 33.233 32.500 -0.212 0.000 1.005 128 K HN 0.243 nan 8.250 nan 0.000 0.469 129 P HA 0.105 nan 4.420 nan 0.000 0.278 129 P C -0.479 176.529 177.300 -0.487 0.000 1.258 129 P CA -0.312 62.299 63.100 -0.815 0.000 0.811 129 P CB 0.838 31.634 31.700 -1.506 0.000 1.063 130 D N -0.822 119.331 120.400 -0.413 0.000 2.149 130 D HA -0.006 4.629 4.640 -0.008 0.000 0.201 130 D C 0.489 176.592 176.300 -0.328 0.000 0.972 130 D CA 1.423 55.236 54.000 -0.313 0.000 0.835 130 D CB 0.316 40.940 40.800 -0.294 0.000 0.966 130 D HN 0.127 nan 8.370 nan 0.000 0.476 131 V N -0.050 119.596 119.914 -0.447 0.000 3.000 131 V HA 0.350 4.465 4.120 -0.008 0.000 0.300 131 V C -1.680 174.000 176.094 -0.689 0.000 1.251 131 V CA -0.721 61.266 62.300 -0.522 0.000 0.972 131 V CB 2.484 33.931 31.823 -0.626 0.000 1.065 131 V HN -0.251 nan 8.190 nan 0.000 0.431 132 V N 6.507 126.010 119.914 -0.685 0.000 2.417 132 V HA 0.564 4.679 4.120 -0.008 0.000 0.291 132 V C -0.797 174.707 176.094 -0.983 0.000 1.024 132 V CA -0.340 61.488 62.300 -0.786 0.000 0.861 132 V CB 1.532 32.893 31.823 -0.770 0.000 0.985 132 V HN 0.720 nan 8.190 nan 0.000 0.436 133 F N 4.818 124.379 119.950 -0.649 0.000 2.334 133 F HA 0.369 4.890 4.527 -0.009 0.000 0.367 133 F C -0.156 175.371 175.800 -0.455 0.000 1.115 133 F CA -0.754 56.902 58.000 -0.573 0.000 1.116 133 F CB 0.728 39.313 39.000 -0.692 0.000 1.230 133 F HN 0.517 nan 8.300 nan 0.000 0.484 134 Y N 5.275 125.236 120.300 -0.565 0.000 2.535 134 Y HA 0.382 4.926 4.550 -0.009 0.000 0.349 134 Y C -0.215 175.588 175.900 -0.162 0.000 0.992 134 Y CA -1.377 56.420 58.100 -0.504 0.000 1.248 134 Y CB 0.303 38.308 38.460 -0.758 0.000 1.124 134 Y HN 0.400 nan 8.280 nan 0.000 0.520 135 L N 6.603 127.623 121.223 -0.338 0.000 2.505 135 L HA 0.034 4.369 4.340 -0.008 0.000 0.279 135 L C 0.626 177.100 176.870 -0.660 0.000 1.211 135 L CA 0.072 54.716 54.840 -0.327 0.000 1.059 135 L CB -0.596 41.400 42.059 -0.106 0.000 1.340 135 L HN 0.621 nan 8.230 nan 0.000 0.447 136 N N 3.366 121.613 118.700 -0.755 0.000 2.452 136 N HA 0.198 4.933 4.740 -0.008 0.000 0.266 136 N C -0.772 174.509 175.510 -0.383 0.000 1.209 136 N CA 0.062 52.707 53.050 -0.675 0.000 0.929 136 N CB 1.227 39.575 38.487 -0.232 0.000 1.063 136 N HN 0.336 nan 8.380 nan 0.000 0.472 137 V N 2.224 121.904 119.914 -0.390 0.000 2.888 137 V HA 0.657 4.772 4.120 -0.008 0.000 0.309 137 V C -2.766 173.063 176.094 -0.443 0.000 1.114 137 V CA -2.204 59.877 62.300 -0.364 0.000 0.940 137 V CB 1.914 33.609 31.823 -0.213 0.000 1.021 137 V HN 0.402 nan 8.190 nan 0.000 0.426 138 P HA 0.250 nan 4.420 nan 0.000 0.265 138 P C -2.230 174.998 177.300 -0.121 0.000 1.187 138 P CA -0.779 62.208 63.100 -0.188 0.000 0.766 138 P CB 0.212 31.901 31.700 -0.019 0.000 0.820 139 P HA -0.191 nan 4.420 nan 0.000 0.217 139 P C 0.788 178.120 177.300 0.054 0.000 1.148 139 P CA 1.555 64.669 63.100 0.024 0.000 0.828 139 P CB -0.309 31.468 31.700 0.128 0.000 0.783 140 N N -2.424 116.307 118.700 0.052 0.000 2.422 140 N HA -0.108 4.627 4.740 -0.008 0.000 0.181 140 N C 1.645 177.141 175.510 -0.022 0.000 1.080 140 N CA 0.024 53.081 53.050 0.013 0.000 0.893 140 N CB -0.744 37.764 38.487 0.034 0.000 0.973 140 N HN 0.149 nan 8.380 nan 0.000 0.456 141 Y N 2.472 122.707 120.300 -0.109 0.000 2.145 141 Y HA -0.029 4.515 4.550 -0.009 0.000 0.286 141 Y C 2.514 178.321 175.900 -0.156 0.000 1.145 141 Y CA 1.769 59.801 58.100 -0.112 0.000 1.148 141 Y CB -0.333 38.067 38.460 -0.100 0.000 0.981 141 Y HN 0.145 nan 8.280 nan 0.000 0.507 142 A N 0.489 123.173 122.820 -0.227 0.000 2.178 142 A HA -0.057 4.259 4.320 -0.008 0.000 0.211 142 A C 2.047 179.268 177.584 -0.604 0.000 1.157 142 A CA 0.639 52.467 52.037 -0.348 0.000 0.780 142 A CB -0.832 18.136 19.000 -0.053 0.000 0.828 142 A HN 0.742 nan 8.150 nan 0.000 0.476 143 Q N 0.072 119.380 119.800 -0.820 0.000 2.308 143 Q HA -0.226 4.109 4.340 -0.008 0.000 0.209 143 Q C 0.982 176.667 176.000 -0.525 0.000 0.985 143 Q CA 1.752 56.859 55.803 -1.160 0.000 0.881 143 Q CB -0.457 27.898 28.738 -0.638 0.000 0.917 143 Q HN 0.483 nan 8.270 nan 0.000 0.443 144 N N 0.466 118.935 118.700 -0.384 0.000 2.300 144 N HA 0.000 4.735 4.740 -0.008 0.000 0.179 144 N C 0.144 175.552 175.510 -0.170 0.000 1.016 144 N CA 0.512 53.419 53.050 -0.239 0.000 0.876 144 N CB -0.022 38.312 38.487 -0.257 0.000 0.979 144 N HN 0.203 nan 8.380 nan 0.000 0.432 145 R N 1.462 121.849 120.500 -0.187 0.000 2.756 145 R HA -0.032 4.303 4.340 -0.008 0.000 0.264 145 R C 1.612 177.912 176.300 0.001 0.000 1.026 145 R CA 0.437 56.485 56.100 -0.087 0.000 1.121 145 R CB 0.097 30.361 30.300 -0.060 0.000 0.999 145 R HN 0.300 nan 8.270 nan 0.000 0.449 146 S N 1.271 116.972 115.700 0.002 0.000 2.052 146 S HA -0.332 4.133 4.470 -0.008 0.000 0.516 146 S C 0.915 175.543 174.600 0.048 0.000 0.943 146 S CA 2.223 60.436 58.200 0.021 0.000 3.205 146 S CB -0.519 62.693 63.200 0.021 0.000 2.252 146 S HN 0.787 nan 8.310 nan 0.000 0.554 147 D N -0.402 120.044 120.400 0.075 0.000 2.623 147 D HA 0.293 4.928 4.640 -0.008 0.000 0.252 147 D C -0.369 175.997 176.300 0.109 0.000 1.294 147 D CA -0.482 53.562 54.000 0.074 0.000 0.824 147 D CB -0.135 40.691 40.800 0.043 0.000 1.070 147 D HN 0.548 nan 8.370 nan 0.000 0.487 148 Y N 0.603 120.913 120.300 0.016 0.000 2.904 148 Y HA 0.153 4.699 4.550 -0.006 0.000 0.336 148 Y C 1.679 177.599 175.900 0.033 0.000 1.263 148 Y CA 2.181 60.299 58.100 0.031 0.000 1.547 148 Y CB 0.502 38.975 38.460 0.021 0.000 1.272 148 Y HN 0.293 nan 8.280 nan 0.000 0.596 149 G N 3.460 112.016 108.800 -0.408 0.000 2.194 149 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.236 149 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.236 149 G C 1.032 175.851 174.900 -0.135 0.000 0.987 149 G CA 0.337 45.275 45.100 -0.270 0.000 0.635 149 G HN 0.708 nan 8.290 nan 0.000 0.520 150 E N 1.150 121.292 120.200 -0.097 0.000 2.482 150 E HA 0.056 4.401 4.350 -0.008 0.000 0.196 150 E C 0.441 177.001 176.600 -0.066 0.000 1.047 150 E CA 0.954 57.321 56.400 -0.055 0.000 0.869 150 E CB 0.070 29.757 29.700 -0.023 0.000 0.836 150 E HN 0.696 nan 8.360 nan 0.000 0.520 151 E N 0.048 120.193 120.200 -0.091 0.000 2.367 151 E HA 0.223 4.568 4.350 -0.008 0.000 0.273 151 E C 0.579 177.100 176.600 -0.132 0.000 0.903 151 E CA -0.482 55.862 56.400 -0.094 0.000 0.764 151 E CB 1.660 31.333 29.700 -0.044 0.000 1.252 151 E HN -0.054 nan 8.360 nan 0.000 0.446 152 I N 1.115 121.545 120.570 -0.233 0.000 2.161 152 I HA -0.372 3.793 4.170 -0.008 0.000 0.246 152 I C 0.827 176.827 176.117 -0.196 0.000 1.048 152 I CA 1.868 62.964 61.300 -0.341 0.000 1.314 152 I CB 0.094 37.678 38.000 -0.693 0.000 1.014 152 I HN 0.588 nan 8.210 nan 0.000 0.418 153 Y N 0.726 121.069 120.300 0.072 0.000 2.461 153 Y HA 0.167 4.710 4.550 -0.011 0.000 0.277 153 Y C 0.885 176.830 175.900 0.076 0.000 1.182 153 Y CA -0.182 58.002 58.100 0.140 0.000 1.276 153 Y CB -0.293 38.356 38.460 0.315 0.000 1.087 153 Y HN 0.234 nan 8.280 nan 0.000 0.519 154 E N 1.237 121.464 120.200 0.045 0.000 2.325 154 E HA 0.118 4.463 4.350 -0.008 0.000 0.295 154 E C -0.171 176.289 176.600 -0.235 0.000 1.461 154 E CA -0.062 56.192 56.400 -0.244 0.000 1.698 154 E CB 0.051 29.433 29.700 -0.529 0.000 1.496 154 E HN 0.097 nan 8.360 nan 0.000 0.474 155 K N 1.135 121.564 120.400 0.049 0.000 2.426 155 K HA 0.164 4.479 4.320 -0.008 0.000 0.254 155 K C 1.119 177.855 176.600 0.226 0.000 0.936 155 K CA -0.338 56.031 56.287 0.136 0.000 0.801 155 K CB 2.375 34.941 32.500 0.110 0.000 1.139 155 K HN -0.032 nan 8.250 nan 0.000 0.424 156 V N 1.522 121.602 119.914 0.277 0.000 2.277 156 V HA -0.320 3.795 4.120 -0.008 0.000 0.253 156 V C 2.167 178.362 176.094 0.169 0.000 1.067 156 V CA 1.917 64.356 62.300 0.231 0.000 1.047 156 V CB -0.494 31.429 31.823 0.167 0.000 0.649 156 V HN 0.868 nan 8.190 nan 0.000 0.447 157 E N 0.224 120.507 120.200 0.138 0.000 2.160 157 E HA -0.217 4.128 4.350 -0.008 0.000 0.195 157 E C 2.186 178.855 176.600 0.114 0.000 0.991 157 E CA 1.933 58.399 56.400 0.111 0.000 0.810 157 E CB -0.057 29.698 29.700 0.091 0.000 0.742 157 E HN 0.794 nan 8.360 nan 0.000 0.466 158 T N 0.690 115.324 114.554 0.134 0.000 2.894 158 T HA -0.062 4.283 4.350 -0.008 0.000 0.258 158 T C 1.781 176.547 174.700 0.109 0.000 1.043 158 T CA 0.478 62.655 62.100 0.128 0.000 1.141 158 T CB -0.090 68.888 68.868 0.183 0.000 0.873 158 T HN 0.105 nan 8.240 nan 0.000 0.449 159 Q N 1.480 121.375 119.800 0.158 0.000 2.181 159 Q HA -0.080 4.255 4.340 -0.008 0.000 0.205 159 Q C 2.278 178.379 176.000 0.169 0.000 0.980 159 Q CA 1.065 56.967 55.803 0.165 0.000 0.862 159 Q CB -0.261 28.625 28.738 0.246 0.000 0.905 159 Q HN 0.595 nan 8.270 nan 0.000 0.429 160 K N 0.916 121.416 120.400 0.167 0.000 2.057 160 K HA -0.106 4.209 4.320 -0.008 0.000 0.207 160 K C 2.015 178.707 176.600 0.153 0.000 1.049 160 K CA 0.886 57.285 56.287 0.187 0.000 0.931 160 K CB -0.138 32.448 32.500 0.144 0.000 0.714 160 K HN 0.194 nan 8.250 nan 0.000 0.440 161 K N 0.882 121.338 120.400 0.093 0.000 2.057 161 K HA -0.068 4.247 4.320 -0.008 0.000 0.207 161 K C 2.277 178.885 176.600 0.012 0.000 1.049 161 K CA 1.175 57.487 56.287 0.042 0.000 0.931 161 K CB -0.223 32.293 32.500 0.026 0.000 0.714 161 K HN 0.109 nan 8.250 nan 0.000 0.440 162 I N 0.134 120.696 120.570 -0.013 0.000 2.233 162 I HA -0.279 3.886 4.170 -0.008 0.000 0.243 162 I C 2.340 178.505 176.117 0.080 0.000 1.093 162 I CA 1.100 62.325 61.300 -0.126 0.000 1.380 162 I CB -0.327 37.445 38.000 -0.380 0.000 1.067 162 I HN 0.157 nan 8.210 nan 0.000 0.413 163 Y N 1.857 122.208 120.300 0.086 0.000 2.228 163 Y HA -0.334 4.210 4.550 -0.009 0.000 0.285 163 Y C 2.390 178.380 175.900 0.149 0.000 1.178 163 Y CA 1.124 59.356 58.100 0.221 0.000 1.202 163 Y CB 0.184 38.755 38.460 0.186 0.000 0.974 163 Y HN 0.241 nan 8.280 nan 0.000 0.527 164 E N -0.833 119.391 120.200 0.040 0.000 2.216 164 E HA -0.095 4.250 4.350 -0.008 0.000 0.192 164 E C 1.998 178.520 176.600 -0.130 0.000 0.988 164 E CA 1.466 57.789 56.400 -0.129 0.000 0.834 164 E CB -0.300 29.338 29.700 -0.102 0.000 0.772 164 E HN 0.585 nan 8.360 nan 0.000 0.479 165 T N -0.982 113.543 114.554 -0.048 0.000 3.014 165 T HA -0.046 4.299 4.350 -0.008 0.000 0.263 165 T C 1.764 176.462 174.700 -0.003 0.000 1.078 165 T CA 0.190 62.279 62.100 -0.018 0.000 1.135 165 T CB -0.408 68.467 68.868 0.012 0.000 0.895 165 T HN -0.001 nan 8.240 nan 0.000 0.480 166 Y N 2.690 123.006 120.300 0.026 0.000 2.315 166 Y HA -0.043 4.502 4.550 -0.008 0.000 0.288 166 Y C 2.264 177.986 175.900 -0.297 0.000 1.154 166 Y CA 0.455 58.573 58.100 0.031 0.000 1.229 166 Y CB -0.443 38.091 38.460 0.124 0.000 0.980 166 Y HN 0.220 nan 8.280 nan 0.000 0.540 167 K N -0.838 119.445 120.400 -0.195 0.000 2.442 167 K HA -0.198 4.117 4.320 -0.008 0.000 0.199 167 K C 1.228 177.539 176.600 -0.482 0.000 1.044 167 K CA 0.965 57.031 56.287 -0.369 0.000 0.941 167 K CB -0.367 31.945 32.500 -0.315 0.000 0.759 167 K HN 0.497 nan 8.250 nan 0.000 0.472 168 H N -0.814 117.911 119.070 -0.575 0.000 2.567 168 H HA -0.054 4.498 4.556 -0.007 0.000 0.276 168 H C 0.665 175.350 175.328 -1.071 0.000 1.016 168 H CA 0.961 56.514 56.048 -0.826 0.000 1.186 168 H CB 0.134 29.259 29.762 -1.061 0.000 1.351 168 H HN 0.243 nan 8.280 nan 0.000 0.605 169 F N -2.135 117.540 119.950 -0.458 0.000 2.876 169 F HA 0.308 4.830 4.527 -0.009 0.000 0.344 169 F C 2.252 177.356 175.800 -1.160 0.000 1.029 169 F CA 0.218 57.806 58.000 -0.687 0.000 1.154 169 F CB -0.318 38.191 39.000 -0.819 0.000 1.040 169 F HN -0.057 nan 8.300 nan 0.000 0.576 170 A N 0.223 122.346 122.820 -1.162 0.000 2.023 170 A HA -0.243 4.072 4.320 -0.008 0.000 0.223 170 A C 1.364 178.501 177.584 -0.746 0.000 1.180 170 A CA 2.132 53.499 52.037 -1.116 0.000 0.659 170 A CB -1.046 17.474 19.000 -0.801 0.000 0.817 170 A HN 0.565 nan 8.150 nan 0.000 0.466 171 H N -0.901 117.976 119.070 -0.321 0.000 2.469 171 H HA 0.253 4.804 4.556 -0.008 0.000 0.286 171 H C -0.479 174.751 175.328 -0.163 0.000 1.106 171 H CA -0.297 55.648 56.048 -0.173 0.000 1.055 171 H CB 0.276 29.949 29.762 -0.147 0.000 1.618 171 H HN 0.494 nan 8.280 nan 0.000 0.559 172 E N 1.681 121.777 120.200 -0.175 0.000 2.204 172 E HA 0.010 4.356 4.350 -0.008 0.000 0.276 172 E C 0.543 176.941 176.600 -0.337 0.000 0.974 172 E CA -0.281 55.942 56.400 -0.294 0.000 0.815 172 E CB 1.750 31.112 29.700 -0.564 0.000 1.119 172 E HN 0.375 nan 8.360 nan 0.000 0.393 173 D N 2.067 122.330 120.400 -0.229 0.000 2.116 173 D HA -0.289 4.346 4.640 -0.008 0.000 0.193 173 D C 1.699 177.944 176.300 -0.092 0.000 0.998 173 D CA 1.823 55.769 54.000 -0.090 0.000 0.836 173 D CB -0.863 39.942 40.800 0.009 0.000 0.951 173 D HN 0.673 nan 8.370 nan 0.000 0.449 174 Y N -2.099 118.216 120.300 0.025 0.000 2.497 174 Y HA 0.048 4.593 4.550 -0.008 0.000 0.292 174 Y C 1.126 176.957 175.900 -0.116 0.000 1.137 174 Y CA -0.715 57.337 58.100 -0.079 0.000 1.285 174 Y CB -0.978 37.425 38.460 -0.096 0.000 0.991 174 Y HN -0.005 nan 8.280 nan 0.000 0.556 175 W N 3.090 124.132 121.300 -0.429 0.000 2.303 175 W HA 0.381 5.035 4.660 -0.011 0.000 0.318 175 W C -1.251 175.144 176.519 -0.207 0.000 1.362 175 W CA -0.464 56.702 57.345 -0.299 0.000 1.234 175 W CB 0.503 29.770 29.460 -0.321 0.000 1.248 175 W HN -0.067 nan 8.180 nan 0.000 0.546 176 I N 6.256 126.567 120.570 -0.432 0.000 2.437 176 I HA 0.005 4.170 4.170 -0.008 0.000 0.279 176 I C 0.203 176.217 176.117 -0.173 0.000 1.028 176 I CA -0.670 60.497 61.300 -0.223 0.000 1.142 176 I CB 0.909 38.763 38.000 -0.244 0.000 1.266 176 I HN 0.364 nan 8.210 nan 0.000 0.461 177 N N 6.357 125.077 118.700 0.034 0.000 2.353 177 N HA 0.179 4.914 4.740 -0.008 0.000 0.248 177 N C -1.014 174.528 175.510 0.053 0.000 1.240 177 N CA 0.632 53.769 53.050 0.145 0.000 0.862 177 N CB 0.597 39.217 38.487 0.222 0.000 1.086 177 N HN 0.338 nan 8.380 nan 0.000 0.453 178 I N 1.771 122.339 120.570 -0.003 0.000 2.571 178 I HA 0.130 4.295 4.170 -0.008 0.000 0.289 178 I C -0.714 175.349 176.117 -0.090 0.000 1.115 178 I CA -0.762 60.515 61.300 -0.039 0.000 1.045 178 I CB 1.512 39.485 38.000 -0.045 0.000 1.238 178 I HN 0.573 nan 8.210 nan 0.000 0.424 179 D N 5.212 125.569 120.400 -0.072 0.000 2.401 179 D HA 0.295 4.930 4.640 -0.008 0.000 0.254 179 D C 0.461 176.684 176.300 -0.129 0.000 1.192 179 D CA 0.209 54.147 54.000 -0.103 0.000 0.885 179 D CB 1.483 42.236 40.800 -0.078 0.000 1.147 179 D HN 0.684 nan 8.370 nan 0.000 0.478 180 A N 2.783 125.492 122.820 -0.185 0.000 2.564 180 A HA 0.114 4.429 4.320 -0.008 0.000 0.279 180 A C 1.151 178.621 177.584 -0.190 0.000 1.232 180 A CA -0.086 51.858 52.037 -0.155 0.000 0.950 180 A CB -0.084 18.829 19.000 -0.145 0.000 1.138 180 A HN 0.537 nan 8.150 nan 0.000 0.526 181 T N -2.322 112.051 114.554 -0.302 0.000 3.206 181 T HA 0.363 4.708 4.350 -0.008 0.000 0.253 181 T C 0.642 175.280 174.700 -0.103 0.000 1.042 181 T CA -0.271 61.575 62.100 -0.422 0.000 0.931 181 T CB -0.098 68.394 68.868 -0.626 0.000 1.029 181 T HN 0.395 nan 8.240 nan 0.000 0.564 182 R N 0.330 120.798 120.500 -0.053 0.000 2.893 182 R HA 0.645 4.980 4.340 -0.008 0.000 0.245 182 R C -0.302 176.005 176.300 0.012 0.000 1.192 182 R CA -1.236 54.855 56.100 -0.015 0.000 1.077 182 R CB 0.620 30.900 30.300 -0.033 0.000 1.253 182 R HN -0.001 nan 8.270 nan 0.000 0.505 183 K N 0.919 121.323 120.400 0.007 0.000 2.518 183 K HA -0.060 4.255 4.320 -0.008 0.000 0.276 183 K C 0.903 177.505 176.600 0.004 0.000 0.974 183 K CA 0.549 56.840 56.287 0.007 0.000 0.986 183 K CB 0.120 32.622 32.500 0.002 0.000 0.901 183 K HN 0.519 nan 8.250 nan 0.000 0.497 184 I N 2.553 123.124 120.570 0.002 0.000 2.163 184 I HA -0.296 3.869 4.170 -0.008 0.000 0.243 184 I C 1.734 177.859 176.117 0.013 0.000 1.085 184 I CA 1.466 62.764 61.300 -0.003 0.000 1.347 184 I CB -0.140 37.848 38.000 -0.020 0.000 1.044 184 I HN 0.701 nan 8.210 nan 0.000 0.408 185 E N 0.552 120.760 120.200 0.013 0.000 2.208 185 E HA -0.176 4.169 4.350 -0.008 0.000 0.193 185 E C 1.584 178.202 176.600 0.031 0.000 0.988 185 E CA 0.938 57.362 56.400 0.041 0.000 0.828 185 E CB -0.279 29.436 29.700 0.024 0.000 0.763 185 E HN 0.566 nan 8.360 nan 0.000 0.478 186 D N 1.000 121.403 120.400 0.004 0.000 2.097 186 D HA -0.106 4.529 4.640 -0.008 0.000 0.197 186 D C 2.167 178.445 176.300 -0.035 0.000 0.984 186 D CA 0.704 54.694 54.000 -0.018 0.000 0.826 186 D CB -0.281 40.506 40.800 -0.022 0.000 0.973 186 D HN 0.211 nan 8.370 nan 0.000 0.460 187 I N 0.535 121.091 120.570 -0.024 0.000 2.179 187 I HA -0.286 3.879 4.170 -0.008 0.000 0.242 187 I C 2.451 178.532 176.117 -0.059 0.000 1.088 187 I CA 1.110 62.384 61.300 -0.044 0.000 1.357 187 I CB -0.316 37.667 38.000 -0.029 0.000 1.051 187 I HN 0.019 nan 8.210 nan 0.000 0.409 188 H N 1.461 120.467 119.070 -0.106 0.000 2.353 188 H HA -0.174 4.377 4.556 -0.009 0.000 0.298 188 H C 2.028 177.253 175.328 -0.172 0.000 1.103 188 H CA 1.968 57.937 56.048 -0.132 0.000 1.293 188 H CB -0.069 29.631 29.762 -0.104 0.000 1.372 188 H HN 0.250 nan 8.280 nan 0.000 0.501 189 N N 0.234 118.804 118.700 -0.217 0.000 2.171 189 N HA -0.113 4.622 4.740 -0.008 0.000 0.184 189 N C 1.390 176.742 175.510 -0.264 0.000 1.021 189 N CA 1.199 54.091 53.050 -0.264 0.000 0.854 189 N CB -0.296 38.116 38.487 -0.125 0.000 0.994 189 N HN 0.452 nan 8.380 nan 0.000 0.426 190 D N 1.162 121.443 120.400 -0.198 0.000 2.116 190 D HA -0.119 4.516 4.640 -0.008 0.000 0.193 190 D C 2.099 178.244 176.300 -0.260 0.000 0.998 190 D CA 0.606 54.504 54.000 -0.172 0.000 0.836 190 D CB -0.373 40.353 40.800 -0.124 0.000 0.951 190 D HN 0.254 nan 8.370 nan 0.000 0.449 191 I N 0.439 120.768 120.570 -0.402 0.000 2.127 191 I HA -0.274 3.891 4.170 -0.008 0.000 0.241 191 I C 2.408 178.218 176.117 -0.512 0.000 1.075 191 I CA 0.830 61.741 61.300 -0.648 0.000 1.334 191 I CB -0.114 37.484 38.000 -0.671 0.000 1.040 191 I HN -0.095 nan 8.210 nan 0.000 0.405 192 V N 0.458 120.032 119.914 -0.567 0.000 2.295 192 V HA -0.317 3.798 4.120 -0.008 0.000 0.246 192 V C 2.366 178.299 176.094 -0.268 0.000 1.049 192 V CA 1.873 63.849 62.300 -0.541 0.000 1.024 192 V CB -0.880 30.452 31.823 -0.819 0.000 0.648 192 V HN 0.374 nan 8.190 nan 0.000 0.447 193 K N -0.110 120.162 120.400 -0.213 0.000 2.059 193 K HA -0.297 4.018 4.320 -0.008 0.000 0.212 193 K C 2.250 178.827 176.600 -0.038 0.000 1.050 193 K CA 2.166 58.392 56.287 -0.101 0.000 0.927 193 K CB -0.236 32.214 32.500 -0.084 0.000 0.714 193 K HN 0.385 nan 8.250 nan 0.000 0.447 194 E N 0.360 120.549 120.200 -0.018 0.000 2.106 194 E HA -0.104 4.241 4.350 -0.008 0.000 0.192 194 E C 1.729 178.402 176.600 0.123 0.000 0.984 194 E CA 0.657 57.108 56.400 0.084 0.000 0.806 194 E CB 0.175 30.011 29.700 0.227 0.000 0.750 194 E HN 0.013 nan 8.360 nan 0.000 0.458 195 V N 0.425 120.410 119.914 0.118 0.000 2.719 195 V HA -0.175 3.940 4.120 -0.008 0.000 0.252 195 V C 2.314 178.508 176.094 0.166 0.000 1.065 195 V CA 1.850 64.259 62.300 0.182 0.000 1.086 195 V CB -0.676 31.275 31.823 0.213 0.000 0.700 195 V HN 0.517 nan 8.190 nan 0.000 0.467 196 T N -1.897 112.715 114.554 0.097 0.000 2.821 196 T HA -0.194 4.151 4.350 -0.008 0.000 0.267 196 T C 1.824 176.574 174.700 0.085 0.000 1.046 196 T CA 1.060 63.222 62.100 0.105 0.000 1.139 196 T CB -0.326 68.584 68.868 0.070 0.000 0.871 196 T HN 0.414 nan 8.240 nan 0.000 0.454 197 K N 0.772 121.206 120.400 0.058 0.000 2.107 197 K HA -0.051 4.264 4.320 -0.008 0.000 0.211 197 K C 0.980 177.604 176.600 0.041 0.000 1.049 197 K CA 0.748 57.059 56.287 0.040 0.000 0.927 197 K CB -0.927 31.588 32.500 0.026 0.000 0.714 197 K HN 0.411 nan 8.250 nan 0.000 0.452 198 I N 2.132 122.733 120.570 0.052 0.000 3.017 198 I HA -0.191 3.974 4.170 -0.008 0.000 0.310 198 I C 0.505 176.647 176.117 0.043 0.000 1.220 198 I CA 0.801 62.121 61.300 0.033 0.000 1.450 198 I CB 0.344 38.369 38.000 0.042 0.000 1.317 198 I HN 0.011 nan 8.210 nan 0.000 0.570 199 K N 6.147 126.551 120.400 0.006 0.000 2.211 199 K HA 0.339 4.655 4.320 -0.008 0.000 0.275 199 K C -0.508 176.086 176.600 -0.010 0.000 1.024 199 K CA -0.486 55.807 56.287 0.010 0.000 0.887 199 K CB 1.708 34.206 32.500 -0.004 0.000 1.084 199 K HN 0.378 nan 8.250 nan 0.000 0.463 200 V N 2.265 122.200 119.914 0.036 0.000 3.214 200 V HA 0.249 4.364 4.120 -0.008 0.000 0.306 200 V C -0.392 175.700 176.094 -0.004 0.000 1.078 200 V CA 0.208 62.520 62.300 0.021 0.000 1.077 200 V CB 0.844 32.750 31.823 0.139 0.000 1.121 200 V HN 0.945 nan 8.190 nan 0.000 0.468 201 E N 2.456 122.642 120.200 -0.024 0.000 5.459 201 E HA 0.070 4.415 4.350 -0.008 0.000 0.351 201 E C -2.817 173.740 176.600 -0.072 0.000 1.059 201 E CA -0.838 55.541 56.400 -0.035 0.000 0.905 201 E CB 0.224 29.904 29.700 -0.034 0.000 1.024 201 E HN 0.559 nan 8.360 nan 0.000 0.639 202 P HA -0.066 nan 4.420 nan 0.000 0.264 202 P C -0.763 176.467 177.300 -0.116 0.000 1.173 202 P CA 0.771 63.813 63.100 -0.097 0.000 0.761 202 P CB 0.366 32.030 31.700 -0.060 0.000 0.794 203 E N 0.265 120.358 120.200 -0.179 0.000 2.446 203 E HA 0.495 4.840 4.350 -0.008 0.000 0.269 203 E C -0.997 175.482 176.600 -0.203 0.000 0.977 203 E CA -1.052 55.248 56.400 -0.166 0.000 0.854 203 E CB 1.041 30.637 29.700 -0.174 0.000 1.545 203 E HN 0.211 nan 8.360 nan 0.000 0.448 204 E N 0.047 120.163 120.200 -0.140 0.000 2.313 204 E HA 0.292 4.637 4.350 -0.008 0.000 0.272 204 E C -1.038 175.443 176.600 -0.198 0.000 1.038 204 E CA -0.598 55.742 56.400 -0.101 0.000 0.863 204 E CB 0.701 30.413 29.700 0.019 0.000 1.060 204 E HN 0.192 nan 8.360 nan 0.000 0.402 205 F N 2.124 121.991 119.950 -0.138 0.000 2.506 205 F HA 0.088 4.611 4.527 -0.006 0.000 0.351 205 F C 0.915 176.417 175.800 -0.496 0.000 1.136 205 F CA 0.342 58.133 58.000 -0.347 0.000 1.298 205 F CB 0.456 39.193 39.000 -0.438 0.000 1.145 205 F HN 0.311 nan 8.300 nan 0.000 0.593 206 N N 1.767 120.199 118.700 -0.447 0.000 2.312 206 N HA 0.536 5.271 4.740 -0.008 0.000 0.296 206 N C -1.536 173.545 175.510 -0.714 0.000 1.193 206 N CA -0.578 52.224 53.050 -0.412 0.000 0.773 206 N CB 2.105 40.504 38.487 -0.148 0.000 1.435 206 N HN 0.268 nan 8.380 nan 0.000 0.484 207 F N 0.229 120.187 119.950 0.012 0.000 2.565 207 F HA 0.459 4.980 4.527 -0.010 0.000 0.313 207 F C 0.472 176.197 175.800 -0.125 0.000 1.091 207 F CA -1.036 56.932 58.000 -0.053 0.000 0.915 207 F CB 1.336 40.321 39.000 -0.025 0.000 1.208 207 F HN 0.040 nan 8.300 nan 0.000 0.453 208 L N 1.095 122.229 121.223 -0.149 0.000 2.506 208 L HA -0.074 4.261 4.340 -0.008 0.000 0.281 208 L C -0.312 176.447 176.870 -0.184 0.000 1.228 208 L CA 0.516 55.072 54.840 -0.473 0.000 0.850 208 L CB 0.457 41.722 42.059 -1.323 0.000 1.110 208 L HN 0.777 nan 8.230 nan 0.000 0.496 209 W N 1.413 122.771 121.300 0.095 0.000 2.937 209 W HA 0.166 4.818 4.660 -0.012 0.000 0.435 209 W C 1.128 177.728 176.519 0.134 0.000 0.912 209 W CA -0.454 56.952 57.345 0.102 0.000 2.209 209 W CB 0.347 29.869 29.460 0.103 0.000 1.144 209 W HN 0.587 nan 8.180 nan 0.000 0.762 210 S N 0.000 115.862 115.700 0.269 0.000 2.498 210 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 210 S CA 0.000 58.339 58.200 0.232 0.000 1.107 210 S CB 0.000 63.308 63.200 0.180 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517