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 3ndh_1_B DATA FIRST_RESID 9 DATA SEQUENCE DHLKDLFRDR LIIDKVQRRL PYMFQLAELE SSRAGKVGME VGSLRERIIS DATA SEQUENCE SLLIYKFGEK NVETDLPITE PEIDVKLFGS PISIKTITGK EPAGVKLIWT DATA SEQUENCE VDATKARQFL ETWHPRFDLI LVHINWSSLG GVYYIPDYVQ QRIFDEIGKD DATA SEQUENCE KYIKLPKQGT NPRGVEISNE ALKEIMTDEE TMSIKIEWKK TNVQYNAFKR DATA SEQUENCE WVDLWSEG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.267 176.300 -0.055 0.000 2.045 9 D CA 0.000 53.934 54.000 -0.110 0.000 0.868 9 D CB 0.000 40.861 40.800 0.101 0.000 0.688 10 H N 1.094 120.093 119.070 -0.118 0.000 2.529 10 H HA 0.022 4.559 4.556 -0.032 0.000 0.277 10 H C 1.868 177.195 175.328 -0.002 0.000 0.999 10 H CA 0.092 56.074 56.048 -0.110 0.000 1.256 10 H CB 0.891 30.424 29.762 -0.383 0.000 1.402 10 H HN 0.172 nan 8.280 nan 0.000 0.566 11 L N 1.675 122.879 121.223 -0.032 0.000 2.131 11 L HA -0.152 4.168 4.340 -0.032 0.000 0.210 11 L C 2.285 179.245 176.870 0.150 0.000 1.092 11 L CA 1.592 56.392 54.840 -0.066 0.000 0.759 11 L CB -0.493 41.179 42.059 -0.646 0.000 0.903 11 L HN 0.118 nan 8.230 nan 0.000 0.435 12 K N -0.570 119.949 120.400 0.198 0.000 2.160 12 K HA -0.242 4.059 4.320 -0.032 0.000 0.206 12 K C 1.565 178.374 176.600 0.349 0.000 1.047 12 K CA 1.878 58.377 56.287 0.355 0.000 0.930 12 K CB -0.108 32.578 32.500 0.309 0.000 0.720 12 K HN 0.334 nan 8.250 nan 0.000 0.450 13 D N 0.891 121.487 120.400 0.327 0.000 2.123 13 D HA -0.196 4.425 4.640 -0.032 0.000 0.196 13 D C 1.800 178.201 176.300 0.168 0.000 0.992 13 D CA 0.941 55.089 54.000 0.247 0.000 0.833 13 D CB -0.264 40.703 40.800 0.278 0.000 0.954 13 D HN 0.209 nan 8.370 nan 0.000 0.455 14 L N -0.512 120.853 121.223 0.237 0.000 2.131 14 L HA -0.075 4.246 4.340 -0.032 0.000 0.210 14 L C 1.538 178.312 176.870 -0.161 0.000 1.092 14 L CA 1.491 56.321 54.840 -0.016 0.000 0.759 14 L CB -0.429 41.646 42.059 0.026 0.000 0.903 14 L HN -0.074 nan 8.230 nan 0.000 0.435 15 F N -1.300 118.698 119.950 0.081 0.000 2.765 15 F HA 0.178 4.686 4.527 -0.032 0.000 0.302 15 F C 1.886 177.721 175.800 0.058 0.000 1.111 15 F CA -0.018 58.029 58.000 0.078 0.000 1.359 15 F CB 0.055 39.143 39.000 0.147 0.000 1.097 15 F HN -0.059 nan 8.300 nan 0.000 0.577 16 R N -0.711 119.889 120.500 0.166 0.000 2.469 16 R HA 0.084 4.405 4.340 -0.032 0.000 0.250 16 R C -0.274 176.048 176.300 0.036 0.000 0.909 16 R CA 0.186 56.349 56.100 0.105 0.000 1.050 16 R CB -0.030 30.343 30.300 0.122 0.000 1.256 16 R HN 0.079 nan 8.270 nan 0.000 0.550 17 D N 1.625 122.022 120.400 -0.004 0.000 2.393 17 D HA 0.050 4.670 4.640 -0.032 0.000 0.232 17 D C 1.217 177.482 176.300 -0.057 0.000 1.192 17 D CA -0.089 53.886 54.000 -0.043 0.000 0.882 17 D CB 0.844 41.594 40.800 -0.084 0.000 1.038 17 D HN -0.091 nan 8.370 nan 0.000 0.499 18 R N 3.771 124.247 120.500 -0.040 0.000 2.117 18 R HA -0.144 4.176 4.340 -0.032 0.000 0.243 18 R C 1.422 177.689 176.300 -0.055 0.000 1.143 18 R CA 1.230 57.304 56.100 -0.043 0.000 0.968 18 R CB 0.004 30.286 30.300 -0.029 0.000 0.863 18 R HN 0.547 nan 8.270 nan 0.000 0.444 19 L N -0.112 121.077 121.223 -0.057 0.000 2.044 19 L HA -0.126 4.195 4.340 -0.032 0.000 0.205 19 L C 2.520 179.354 176.870 -0.061 0.000 1.075 19 L CA 0.635 55.442 54.840 -0.054 0.000 0.747 19 L CB -0.470 41.559 42.059 -0.049 0.000 0.903 19 L HN 0.218 nan 8.230 nan 0.000 0.435 20 I N 0.445 120.963 120.570 -0.086 0.000 2.315 20 I HA -0.244 3.906 4.170 -0.032 0.000 0.248 20 I C 2.311 178.362 176.117 -0.110 0.000 1.117 20 I CA 1.385 62.629 61.300 -0.093 0.000 1.404 20 I CB -0.093 37.812 38.000 -0.158 0.000 1.071 20 I HN 0.062 nan 8.210 nan 0.000 0.419 21 I N 0.307 120.801 120.570 -0.127 0.000 2.208 21 I HA -0.333 3.817 4.170 -0.032 0.000 0.245 21 I C 2.102 178.145 176.117 -0.123 0.000 1.097 21 I CA 2.018 63.232 61.300 -0.144 0.000 1.363 21 I CB -0.508 37.420 38.000 -0.119 0.000 1.051 21 I HN 0.277 nan 8.210 nan 0.000 0.413 22 D N 0.637 120.982 120.400 -0.093 0.000 2.178 22 D HA -0.155 4.466 4.640 -0.032 0.000 0.202 22 D C 2.195 178.444 176.300 -0.085 0.000 0.974 22 D CA 1.148 55.096 54.000 -0.085 0.000 0.841 22 D CB 0.137 40.898 40.800 -0.064 0.000 0.953 22 D HN 0.118 nan 8.370 nan 0.000 0.478 23 K N -0.317 120.042 120.400 -0.068 0.000 2.057 23 K HA -0.085 4.215 4.320 -0.032 0.000 0.207 23 K C 2.064 178.613 176.600 -0.086 0.000 1.049 23 K CA 0.797 57.049 56.287 -0.058 0.000 0.931 23 K CB -0.034 32.459 32.500 -0.011 0.000 0.714 23 K HN 0.067 nan 8.250 nan 0.000 0.440 24 V N 1.702 121.550 119.914 -0.111 0.000 2.295 24 V HA -0.284 3.817 4.120 -0.032 0.000 0.246 24 V C 2.217 178.184 176.094 -0.211 0.000 1.049 24 V CA 1.748 63.954 62.300 -0.158 0.000 1.024 24 V CB -0.480 31.227 31.823 -0.193 0.000 0.648 24 V HN 0.374 nan 8.190 nan 0.000 0.447 25 Q N -0.630 119.048 119.800 -0.204 0.000 2.124 25 Q HA -0.157 4.164 4.340 -0.032 0.000 0.202 25 Q C 2.461 178.339 176.000 -0.203 0.000 0.977 25 Q CA 1.307 56.968 55.803 -0.237 0.000 0.850 25 Q CB -0.162 28.463 28.738 -0.189 0.000 0.901 25 Q HN 0.554 nan 8.270 nan 0.000 0.429 26 R N -0.148 120.268 120.500 -0.140 0.000 2.161 26 R HA 0.056 4.377 4.340 -0.032 0.000 0.213 26 R C 1.687 177.942 176.300 -0.074 0.000 1.055 26 R CA 0.704 56.743 56.100 -0.101 0.000 0.996 26 R CB 0.298 30.549 30.300 -0.082 0.000 0.901 26 R HN 0.143 nan 8.270 nan 0.000 0.456 27 R N -1.006 119.451 120.500 -0.072 0.000 2.369 27 R HA 0.108 4.429 4.340 -0.032 0.000 0.210 27 R C 1.764 178.086 176.300 0.037 0.000 0.881 27 R CA -0.186 55.918 56.100 0.006 0.000 1.031 27 R CB -0.043 30.256 30.300 -0.003 0.000 1.184 27 R HN -0.016 nan 8.270 nan 0.000 0.581 28 L N 2.594 123.753 121.223 -0.106 0.000 2.012 28 L HA -0.062 4.258 4.340 -0.032 0.000 0.210 28 L C -1.037 175.805 176.870 -0.046 0.000 1.073 28 L CA 2.067 56.798 54.840 -0.181 0.000 0.748 28 L CB -0.690 41.112 42.059 -0.427 0.000 0.891 28 L HN -0.025 nan 8.230 nan 0.000 0.431 29 P HA -0.235 nan 4.420 nan 0.000 0.215 29 P C 1.305 178.934 177.300 0.549 0.000 1.153 29 P CA 1.491 64.801 63.100 0.351 0.000 0.853 29 P CB -0.282 31.554 31.700 0.225 0.000 0.788 30 Y N 0.194 120.637 120.300 0.239 0.000 2.097 30 Y HA -0.230 4.298 4.550 -0.036 0.000 0.282 30 Y C 2.264 178.301 175.900 0.228 0.000 1.152 30 Y CA 1.802 60.019 58.100 0.195 0.000 1.136 30 Y CB -1.038 37.476 38.460 0.091 0.000 0.975 30 Y HN -0.188 nan 8.280 nan 0.000 0.498 31 M N -1.546 118.158 119.600 0.173 0.000 2.117 31 M HA -0.213 4.247 4.480 -0.032 0.000 0.262 31 M C 1.916 178.382 176.300 0.277 0.000 1.065 31 M CA 1.575 56.940 55.300 0.108 0.000 1.114 31 M CB -0.603 32.136 32.600 0.232 0.000 1.361 31 M HN 0.232 nan 8.290 nan 0.000 0.408 32 F N 0.786 120.857 119.950 0.202 0.000 2.234 32 F HA -0.160 4.348 4.527 -0.033 0.000 0.299 32 F C 2.667 178.649 175.800 0.303 0.000 1.087 32 F CA 1.227 59.399 58.000 0.287 0.000 1.340 32 F CB -0.910 38.350 39.000 0.434 0.000 1.031 32 F HN 0.270 nan 8.300 nan 0.000 0.500 33 Q N 0.261 120.336 119.800 0.458 0.000 2.079 33 Q HA -0.167 4.154 4.340 -0.032 0.000 0.200 33 Q C 2.234 178.190 176.000 -0.072 0.000 0.974 33 Q CA 1.339 57.195 55.803 0.089 0.000 0.840 33 Q CB -0.143 28.583 28.738 -0.020 0.000 0.898 33 Q HN 0.401 nan 8.270 nan 0.000 0.430 34 L N 0.143 121.262 121.223 -0.174 0.000 2.046 34 L HA -0.187 4.134 4.340 -0.032 0.000 0.208 34 L C 2.596 179.367 176.870 -0.165 0.000 1.077 34 L CA 1.042 55.733 54.840 -0.248 0.000 0.747 34 L CB -0.724 41.114 42.059 -0.367 0.000 0.896 34 L HN 0.297 nan 8.230 nan 0.000 0.432 35 A N -0.057 122.701 122.820 -0.102 0.000 1.908 35 A HA -0.230 4.071 4.320 -0.032 0.000 0.218 35 A C 2.182 179.713 177.584 -0.089 0.000 1.181 35 A CA 1.753 53.722 52.037 -0.113 0.000 0.627 35 A CB -0.426 18.473 19.000 -0.168 0.000 0.818 35 A HN 0.458 nan 8.150 nan 0.000 0.445 36 E N -0.294 119.877 120.200 -0.049 0.000 2.072 36 E HA -0.114 4.217 4.350 -0.032 0.000 0.191 36 E C 1.914 178.490 176.600 -0.041 0.000 0.985 36 E CA 1.002 57.380 56.400 -0.037 0.000 0.801 36 E CB -0.274 29.413 29.700 -0.022 0.000 0.750 36 E HN 0.622 nan 8.360 nan 0.000 0.452 37 L N 0.848 122.041 121.223 -0.051 0.000 2.187 37 L HA -0.197 4.124 4.340 -0.032 0.000 0.213 37 L C 1.814 178.728 176.870 0.074 0.000 1.100 37 L CA 1.188 56.032 54.840 0.006 0.000 0.765 37 L CB -0.199 41.861 42.059 0.002 0.000 0.904 37 L HN 0.119 nan 8.230 nan 0.000 0.437 38 E N -1.321 118.874 120.200 -0.009 0.000 2.479 38 E HA 0.045 4.375 4.350 -0.032 0.000 0.193 38 E C 0.696 177.300 176.600 0.005 0.000 1.049 38 E CA -0.006 56.405 56.400 0.019 0.000 0.870 38 E CB 0.426 30.064 29.700 -0.104 0.000 0.944 38 E HN 0.212 nan 8.360 nan 0.000 0.492 39 S N 0.431 116.121 115.700 -0.017 0.000 2.751 39 S HA 0.142 4.592 4.470 -0.032 0.000 0.247 39 S C -0.386 174.200 174.600 -0.023 0.000 1.103 39 S CA -0.446 57.736 58.200 -0.030 0.000 1.090 39 S CB 0.639 63.807 63.200 -0.053 0.000 0.928 39 S HN 0.164 nan 8.310 nan 0.000 0.502 40 S N 1.015 116.709 115.700 -0.010 0.000 2.627 40 S HA 0.797 5.248 4.470 -0.032 0.000 0.283 40 S C -0.860 173.746 174.600 0.010 0.000 1.127 40 S CA -0.981 57.218 58.200 -0.002 0.000 0.863 40 S CB 2.486 65.686 63.200 -0.000 0.000 1.121 40 S HN 0.309 nan 8.310 nan 0.000 0.479 41 R N -0.090 120.426 120.500 0.028 0.000 2.604 41 R HA 0.579 4.899 4.340 -0.032 0.000 0.281 41 R C -0.176 176.159 176.300 0.058 0.000 1.020 41 R CA 0.087 56.226 56.100 0.066 0.000 0.899 41 R CB 1.518 31.864 30.300 0.077 0.000 1.205 41 R HN 1.862 nan 8.270 nan 0.000 0.450 42 A N 2.351 125.217 122.820 0.076 0.000 2.748 42 A HA -0.202 4.099 4.320 -0.032 0.000 0.297 42 A C 1.077 178.679 177.584 0.030 0.000 1.508 42 A CA 1.653 53.720 52.037 0.050 0.000 0.799 42 A CB -2.168 16.854 19.000 0.037 0.000 1.011 42 A HN 1.826 nan 8.150 nan 0.000 0.500 43 G N -2.291 106.525 108.800 0.027 0.000 2.166 43 G HA2 -0.286 3.655 3.960 -0.032 0.000 0.260 43 G HA3 -0.286 3.655 3.960 -0.032 0.000 0.260 43 G C 0.018 174.918 174.900 -0.001 0.000 0.986 43 G CA 1.045 46.149 45.100 0.007 0.000 0.683 43 G HN 1.074 nan 8.290 nan 0.000 0.527 44 K N 0.373 120.777 120.400 0.008 0.000 2.206 44 K HA 0.610 4.911 4.320 -0.032 0.000 0.264 44 K C 0.218 176.819 176.600 0.003 0.000 0.967 44 K CA -0.757 55.534 56.287 0.006 0.000 0.844 44 K CB 2.381 34.887 32.500 0.010 0.000 1.099 44 K HN 0.075 nan 8.250 nan 0.000 0.441 45 V N 1.932 121.847 119.914 0.002 0.000 2.498 45 V HA 0.304 4.404 4.120 -0.032 0.000 0.279 45 V C 1.019 177.108 176.094 -0.008 0.000 1.048 45 V CA -0.621 61.678 62.300 -0.003 0.000 0.967 45 V CB 1.279 33.107 31.823 0.008 0.000 0.988 45 V HN 0.853 nan 8.190 nan 0.000 0.473 46 G N 3.074 111.861 108.800 -0.022 0.000 2.476 46 G HA2 0.411 4.352 3.960 -0.032 0.000 0.286 46 G HA3 0.411 4.352 3.960 -0.032 0.000 0.286 46 G C 0.737 175.606 174.900 -0.051 0.000 1.177 46 G CA -0.683 44.395 45.100 -0.035 0.000 0.870 46 G HN 0.707 nan 8.290 nan 0.000 0.528 47 M N 0.552 120.111 119.600 -0.069 0.000 2.267 47 M HA -0.107 4.353 4.480 -0.032 0.000 0.263 47 M C 2.489 178.709 176.300 -0.134 0.000 1.063 47 M CA 1.396 56.635 55.300 -0.102 0.000 1.090 47 M CB -0.120 32.386 32.600 -0.156 0.000 1.392 47 M HN 0.779 nan 8.290 nan 0.000 0.422 48 E N 0.300 120.424 120.200 -0.126 0.000 2.409 48 E HA -0.133 4.197 4.350 -0.032 0.000 0.198 48 E C 1.866 178.402 176.600 -0.107 0.000 1.024 48 E CA 1.027 57.351 56.400 -0.127 0.000 0.861 48 E CB -0.946 28.690 29.700 -0.108 0.000 0.788 48 E HN 0.392 nan 8.360 nan 0.000 0.521 49 V N 1.826 121.683 119.914 -0.095 0.000 2.453 49 V HA -0.199 3.901 4.120 -0.032 0.000 0.252 49 V C 2.222 178.234 176.094 -0.137 0.000 1.068 49 V CA 2.342 64.577 62.300 -0.108 0.000 1.070 49 V CB -0.882 30.887 31.823 -0.090 0.000 0.664 49 V HN 0.468 nan 8.190 nan 0.000 0.461 50 G N -1.185 107.549 108.800 -0.111 0.000 2.432 50 G HA2 -0.227 3.714 3.960 -0.032 0.000 0.219 50 G HA3 -0.227 3.714 3.960 -0.032 0.000 0.219 50 G C 1.751 176.603 174.900 -0.080 0.000 1.135 50 G CA 1.093 46.141 45.100 -0.088 0.000 0.767 50 G HN 0.574 nan 8.290 nan 0.000 0.550 51 S N 0.058 115.705 115.700 -0.088 0.000 2.383 51 S HA -0.039 4.411 4.470 -0.032 0.000 0.227 51 S C 2.080 176.642 174.600 -0.063 0.000 1.026 51 S CA 0.792 58.951 58.200 -0.067 0.000 0.981 51 S CB -0.158 62.994 63.200 -0.080 0.000 0.818 51 S HN 0.228 nan 8.310 nan 0.000 0.472 52 L N 2.103 123.271 121.223 -0.091 0.000 2.072 52 L HA 0.127 4.447 4.340 -0.032 0.000 0.205 52 L C 2.127 178.925 176.870 -0.120 0.000 1.079 52 L CA 1.514 56.298 54.840 -0.092 0.000 0.752 52 L CB -0.574 41.423 42.059 -0.102 0.000 0.906 52 L HN 0.086 nan 8.230 nan 0.000 0.436 53 R N -0.420 119.942 120.500 -0.231 0.000 2.105 53 R HA -0.213 4.107 4.340 -0.032 0.000 0.239 53 R C 2.199 178.479 176.300 -0.034 0.000 1.135 53 R CA 1.629 57.510 56.100 -0.366 0.000 0.967 53 R CB -0.436 29.453 30.300 -0.685 0.000 0.861 53 R HN 0.528 nan 8.270 nan 0.000 0.442 54 E N 1.028 121.226 120.200 -0.003 0.000 2.077 54 E HA -0.248 4.082 4.350 -0.032 0.000 0.193 54 E C 2.103 178.749 176.600 0.077 0.000 0.989 54 E CA 1.119 57.561 56.400 0.069 0.000 0.800 54 E CB 0.017 29.745 29.700 0.048 0.000 0.746 54 E HN 0.203 nan 8.360 nan 0.000 0.452 55 R N 0.222 120.747 120.500 0.040 0.000 2.105 55 R HA -0.139 4.182 4.340 -0.032 0.000 0.239 55 R C 2.457 178.802 176.300 0.076 0.000 1.135 55 R CA 1.488 57.614 56.100 0.044 0.000 0.967 55 R CB -0.212 30.096 30.300 0.014 0.000 0.861 55 R HN 0.266 nan 8.270 nan 0.000 0.442 56 I N 0.435 121.068 120.570 0.105 0.000 2.252 56 I HA -0.285 3.865 4.170 -0.032 0.000 0.245 56 I C 1.981 178.214 176.117 0.194 0.000 1.102 56 I CA 0.811 62.211 61.300 0.167 0.000 1.385 56 I CB -0.139 38.029 38.000 0.279 0.000 1.064 56 I HN 0.189 nan 8.210 nan 0.000 0.414 57 I N 0.181 120.889 120.570 0.229 0.000 2.252 57 I HA -0.201 3.949 4.170 -0.032 0.000 0.245 57 I C 2.644 178.857 176.117 0.159 0.000 1.102 57 I CA 1.382 62.808 61.300 0.209 0.000 1.385 57 I CB -1.230 36.917 38.000 0.247 0.000 1.064 57 I HN 0.146 nan 8.210 nan 0.000 0.414 58 S N 0.893 116.672 115.700 0.133 0.000 2.383 58 S HA -0.148 4.302 4.470 -0.032 0.000 0.229 58 S C 2.216 176.881 174.600 0.108 0.000 1.030 58 S CA 1.586 59.851 58.200 0.108 0.000 1.002 58 S CB -0.180 63.066 63.200 0.077 0.000 0.829 58 S HN 0.417 nan 8.310 nan 0.000 0.467 59 S N 1.443 117.205 115.700 0.102 0.000 2.383 59 S HA 0.010 4.461 4.470 -0.032 0.000 0.227 59 S C 1.775 176.450 174.600 0.124 0.000 1.026 59 S CA 0.675 58.932 58.200 0.094 0.000 0.981 59 S CB -0.380 62.861 63.200 0.069 0.000 0.818 59 S HN 0.375 nan 8.310 nan 0.000 0.472 60 L N 2.131 123.433 121.223 0.131 0.000 2.042 60 L HA -0.032 4.288 4.340 -0.032 0.000 0.210 60 L C 1.874 178.841 176.870 0.162 0.000 1.076 60 L CA 1.647 56.575 54.840 0.147 0.000 0.749 60 L CB -0.670 41.453 42.059 0.107 0.000 0.893 60 L HN 0.279 nan 8.230 nan 0.000 0.432 61 L N -1.099 120.235 121.223 0.185 0.000 2.046 61 L HA -0.234 4.086 4.340 -0.032 0.000 0.208 61 L C 2.553 179.571 176.870 0.247 0.000 1.077 61 L CA 1.514 56.524 54.840 0.283 0.000 0.747 61 L CB -0.577 41.639 42.059 0.261 0.000 0.896 61 L HN 0.272 nan 8.230 nan 0.000 0.432 62 I N -1.225 119.443 120.570 0.164 0.000 2.163 62 I HA -0.356 3.794 4.170 -0.032 0.000 0.243 62 I C 2.625 178.822 176.117 0.133 0.000 1.085 62 I CA 1.501 62.875 61.300 0.124 0.000 1.347 62 I CB -0.401 37.656 38.000 0.094 0.000 1.044 62 I HN 0.190 nan 8.210 nan 0.000 0.408 63 Y N 2.111 122.413 120.300 0.003 0.000 2.114 63 Y HA -0.328 4.204 4.550 -0.030 0.000 0.284 63 Y C 2.531 178.374 175.900 -0.096 0.000 1.143 63 Y CA 2.052 60.129 58.100 -0.038 0.000 1.135 63 Y CB -0.394 38.041 38.460 -0.042 0.000 0.980 63 Y HN -0.026 nan 8.280 nan 0.000 0.499 64 K N -0.345 119.867 120.400 -0.313 0.000 2.057 64 K HA -0.102 4.199 4.320 -0.032 0.000 0.206 64 K C 1.294 177.513 176.600 -0.635 0.000 1.050 64 K CA 2.024 57.913 56.287 -0.662 0.000 0.935 64 K CB -0.659 31.360 32.500 -0.803 0.000 0.715 64 K HN 0.336 nan 8.250 nan 0.000 0.439 65 F N -0.873 119.040 119.950 -0.061 0.000 2.724 65 F HA 0.406 4.913 4.527 -0.033 0.000 0.306 65 F C 0.635 176.388 175.800 -0.079 0.000 1.100 65 F CA 0.268 58.257 58.000 -0.018 0.000 1.255 65 F CB 1.015 40.039 39.000 0.040 0.000 1.072 65 F HN 0.154 nan 8.300 nan 0.000 0.589 66 G N 0.862 109.700 108.800 0.062 0.000 2.712 66 G HA2 -0.196 3.745 3.960 -0.032 0.000 0.686 66 G HA3 -0.196 3.745 3.960 -0.032 0.000 0.686 66 G C 0.186 175.079 174.900 -0.011 0.000 1.181 66 G CA -0.390 44.717 45.100 0.012 0.000 0.762 66 G HN 0.193 nan 8.290 nan 0.000 0.641 67 E N 0.349 120.546 120.200 -0.004 0.000 2.118 67 E HA -0.178 4.152 4.350 -0.032 0.000 0.195 67 E C 2.550 179.123 176.600 -0.046 0.000 0.992 67 E CA 1.843 58.235 56.400 -0.012 0.000 0.804 67 E CB -0.065 29.636 29.700 0.001 0.000 0.741 67 E HN 0.688 nan 8.360 nan 0.000 0.458 68 K N -0.241 120.126 120.400 -0.055 0.000 2.362 68 K HA -0.066 4.234 4.320 -0.032 0.000 0.200 68 K C 1.004 177.516 176.600 -0.147 0.000 1.046 68 K CA 1.259 57.503 56.287 -0.072 0.000 0.952 68 K CB 0.135 32.609 32.500 -0.044 0.000 0.753 68 K HN 0.019 nan 8.250 nan 0.000 0.466 69 N N 0.789 119.340 118.700 -0.249 0.000 2.205 69 N HA 0.076 4.797 4.740 -0.032 0.000 0.201 69 N C -0.871 174.384 175.510 -0.425 0.000 1.128 69 N CA 0.098 52.821 53.050 -0.545 0.000 0.867 69 N CB 1.334 39.158 38.487 -1.105 0.000 0.996 69 N HN -0.041 nan 8.380 nan 0.000 0.503 70 V N 1.624 121.417 119.914 -0.202 0.000 2.407 70 V HA 0.260 4.361 4.120 -0.032 0.000 0.291 70 V C -0.277 175.777 176.094 -0.067 0.000 1.018 70 V CA -0.788 61.445 62.300 -0.111 0.000 0.842 70 V CB 2.054 33.860 31.823 -0.028 0.000 0.996 70 V HN -0.020 nan 8.190 nan 0.000 0.426 71 E N 2.470 122.634 120.200 -0.059 0.000 2.115 71 E HA 0.320 4.651 4.350 -0.032 0.000 0.282 71 E C 0.549 177.135 176.600 -0.022 0.000 0.987 71 E CA -0.110 56.267 56.400 -0.038 0.000 0.797 71 E CB 1.400 31.078 29.700 -0.037 0.000 1.086 71 E HN 0.853 nan 8.360 nan 0.000 0.397 72 T N -1.508 113.038 114.554 -0.013 0.000 3.054 72 T HA -0.049 4.281 4.350 -0.032 0.000 0.255 72 T C 0.567 175.264 174.700 -0.006 0.000 1.035 72 T CA -0.463 61.634 62.100 -0.004 0.000 0.941 72 T CB -0.010 68.861 68.868 0.006 0.000 1.026 72 T HN 0.345 nan 8.240 nan 0.000 0.533 73 D N 2.162 122.556 120.400 -0.010 0.000 3.032 73 D HA 0.222 4.843 4.640 -0.032 0.000 0.241 73 D C -0.358 175.936 176.300 -0.010 0.000 1.196 73 D CA -0.451 53.544 54.000 -0.008 0.000 0.927 73 D CB -0.448 40.347 40.800 -0.008 0.000 1.129 73 D HN 0.262 nan 8.370 nan 0.000 0.458 74 L N 1.449 122.665 121.223 -0.011 0.000 2.309 74 L HA 0.401 4.722 4.340 -0.032 0.000 0.282 74 L C -1.852 175.014 176.870 -0.007 0.000 1.036 74 L CA -1.898 52.934 54.840 -0.013 0.000 0.806 74 L CB 1.035 43.081 42.059 -0.022 0.000 1.220 74 L HN -0.027 nan 8.230 nan 0.000 0.429 75 P HA 0.041 nan 4.420 nan 0.000 0.266 75 P C 1.085 178.384 177.300 -0.000 0.000 1.195 75 P CA -0.055 63.044 63.100 -0.001 0.000 0.768 75 P CB 1.016 32.718 31.700 0.003 0.000 0.838 76 I N 2.254 122.821 120.570 -0.004 0.000 2.454 76 I HA -0.199 3.951 4.170 -0.032 0.000 0.254 76 I C 1.537 177.652 176.117 -0.003 0.000 1.156 76 I CA 1.758 63.053 61.300 -0.008 0.000 1.433 76 I CB -0.023 37.966 38.000 -0.019 0.000 1.082 76 I HN 0.438 nan 8.210 nan 0.000 0.432 77 T N -2.433 112.123 114.554 0.003 0.000 3.188 77 T HA 0.085 4.415 4.350 -0.032 0.000 0.250 77 T C 0.606 175.328 174.700 0.037 0.000 1.077 77 T CA -0.401 61.708 62.100 0.016 0.000 0.967 77 T CB -0.384 68.491 68.868 0.012 0.000 1.006 77 T HN 0.230 nan 8.240 nan 0.000 0.552 78 E N 3.523 123.742 120.200 0.031 0.000 2.480 78 E HA 0.191 4.521 4.350 -0.032 0.000 0.258 78 E C -2.413 174.226 176.600 0.065 0.000 0.984 78 E CA -1.752 54.669 56.400 0.036 0.000 0.930 78 E CB 0.213 29.918 29.700 0.009 0.000 0.936 78 E HN 0.221 nan 8.360 nan 0.000 0.466 79 P HA 0.027 nan 4.420 nan 0.000 0.268 79 P C -0.313 177.066 177.300 0.131 0.000 1.204 79 P CA 0.271 63.453 63.100 0.135 0.000 0.768 79 P CB 0.772 32.575 31.700 0.171 0.000 0.842 80 E N 0.152 120.446 120.200 0.158 0.000 4.609 80 E HA -0.255 4.075 4.350 -0.032 0.000 0.178 80 E C 0.244 176.875 176.600 0.052 0.000 1.274 80 E CA 1.261 57.767 56.400 0.177 0.000 2.344 80 E CB -1.570 28.350 29.700 0.367 0.000 1.833 80 E HN 0.417 nan 8.360 nan 0.000 0.404 81 I N 2.872 123.379 120.570 -0.105 0.000 2.471 81 I HA 0.011 4.161 4.170 -0.032 0.000 0.286 81 I C 0.973 177.045 176.117 -0.075 0.000 1.079 81 I CA 0.288 61.458 61.300 -0.218 0.000 1.398 81 I CB 0.457 38.219 38.000 -0.397 0.000 1.403 81 I HN 0.164 nan 8.210 nan 0.000 0.530 82 D N 4.562 124.941 120.400 -0.036 0.000 2.422 82 D HA 0.189 4.809 4.640 -0.032 0.000 0.218 82 D C 0.096 176.393 176.300 -0.005 0.000 1.047 82 D CA 0.754 54.756 54.000 0.003 0.000 0.885 82 D CB 1.483 42.311 40.800 0.046 0.000 1.035 82 D HN 0.277 nan 8.370 nan 0.000 0.502 83 V N 0.138 120.041 119.914 -0.019 0.000 3.204 83 V HA 0.320 4.420 4.120 -0.032 0.000 0.298 83 V C -1.825 174.248 176.094 -0.034 0.000 1.328 83 V CA -0.760 61.533 62.300 -0.013 0.000 1.035 83 V CB 2.836 34.671 31.823 0.020 0.000 1.095 83 V HN -0.225 nan 8.190 nan 0.000 0.442 84 K N 3.286 123.665 120.400 -0.035 0.000 2.316 84 K HA 0.723 5.024 4.320 -0.032 0.000 0.251 84 K C -1.722 174.850 176.600 -0.047 0.000 0.934 84 K CA -0.777 55.487 56.287 -0.038 0.000 0.802 84 K CB 2.374 34.851 32.500 -0.038 0.000 1.171 84 K HN 0.414 nan 8.250 nan 0.000 0.426 85 L N 3.810 125.011 121.223 -0.036 0.000 2.342 85 L HA 0.392 4.712 4.340 -0.032 0.000 0.276 85 L C -0.859 176.050 176.870 0.065 0.000 0.997 85 L CA 0.050 54.847 54.840 -0.071 0.000 0.838 85 L CB 0.200 42.203 42.059 -0.093 0.000 1.224 85 L HN 0.730 nan 8.230 nan 0.000 0.416 86 F N 4.966 124.877 119.950 -0.065 0.000 3.090 86 F HA -0.140 4.368 4.527 -0.032 0.000 0.282 86 F C 1.592 177.380 175.800 -0.020 0.000 0.923 86 F CA 1.398 59.386 58.000 -0.021 0.000 0.977 86 F CB -1.618 37.387 39.000 0.008 0.000 0.954 86 F HN 0.890 nan 8.300 nan 0.000 0.695 87 G N -1.332 107.512 108.800 0.072 0.000 2.225 87 G HA2 -0.280 3.661 3.960 -0.032 0.000 0.254 87 G HA3 -0.280 3.661 3.960 -0.032 0.000 0.254 87 G C 0.307 175.235 174.900 0.046 0.000 0.988 87 G CA 0.175 45.306 45.100 0.051 0.000 0.625 87 G HN 0.639 nan 8.290 nan 0.000 0.527 88 S N 2.791 118.526 115.700 0.057 0.000 2.475 88 S HA 0.567 5.018 4.470 -0.032 0.000 0.281 88 S C -2.163 172.455 174.600 0.031 0.000 1.198 88 S CA -0.846 57.389 58.200 0.058 0.000 1.063 88 S CB 1.851 65.090 63.200 0.065 0.000 0.972 88 S HN 0.232 nan 8.310 nan 0.000 0.486 89 P HA 0.273 nan 4.420 nan 0.000 0.268 89 P C -0.845 176.444 177.300 -0.018 0.000 1.205 89 P CA -0.017 63.024 63.100 -0.098 0.000 0.771 89 P CB 0.351 31.832 31.700 -0.366 0.000 0.858 90 I N 1.197 121.745 120.570 -0.037 0.000 2.498 90 I HA 0.232 4.383 4.170 -0.032 0.000 0.290 90 I C -0.064 176.078 176.117 0.042 0.000 1.032 90 I CA -0.632 60.699 61.300 0.051 0.000 1.073 90 I CB 2.100 40.137 38.000 0.062 0.000 1.251 90 I HN 0.137 nan 8.210 nan 0.000 0.426 91 S N 6.311 122.085 115.700 0.124 0.000 2.499 91 S HA 0.604 5.055 4.470 -0.032 0.000 0.279 91 S C -0.269 174.428 174.600 0.160 0.000 1.219 91 S CA -0.417 57.870 58.200 0.144 0.000 1.062 91 S CB 0.919 64.252 63.200 0.222 0.000 0.978 91 S HN 0.324 nan 8.310 nan 0.000 0.489 92 I N 3.396 124.056 120.570 0.151 0.000 2.404 92 I HA 0.452 4.603 4.170 -0.032 0.000 0.293 92 I C -0.145 176.077 176.117 0.175 0.000 0.992 92 I CA -0.457 60.947 61.300 0.173 0.000 1.149 92 I CB 1.473 39.570 38.000 0.163 0.000 1.315 92 I HN 0.358 nan 8.210 nan 0.000 0.446 93 K N 3.803 124.316 120.400 0.188 0.000 2.464 93 K HA 0.644 4.944 4.320 -0.032 0.000 0.253 93 K C -0.925 175.787 176.600 0.188 0.000 0.933 93 K CA -0.825 55.567 56.287 0.174 0.000 0.801 93 K CB 2.749 35.334 32.500 0.141 0.000 1.271 93 K HN 0.694 nan 8.250 nan 0.000 0.430 94 T N -0.740 113.913 114.554 0.166 0.000 2.893 94 T HA 0.780 5.111 4.350 -0.032 0.000 0.291 94 T C -0.827 173.942 174.700 0.114 0.000 1.028 94 T CA -0.813 61.387 62.100 0.167 0.000 0.995 94 T CB 1.233 70.191 68.868 0.149 0.000 1.051 94 T HN 0.472 nan 8.240 nan 0.000 0.470 95 I N 1.129 121.757 120.570 0.097 0.000 2.743 95 I HA 0.504 4.655 4.170 -0.032 0.000 0.292 95 I C -1.018 175.127 176.117 0.047 0.000 1.343 95 I CA -0.039 61.299 61.300 0.064 0.000 1.038 95 I CB 2.498 40.525 38.000 0.046 0.000 1.311 95 I HN 0.914 nan 8.210 nan 0.000 0.426 96 T N 5.442 120.008 114.554 0.019 0.000 2.794 96 T HA 0.930 5.261 4.350 -0.032 0.000 0.280 96 T C -0.147 174.578 174.700 0.042 0.000 0.987 96 T CA -0.089 62.000 62.100 -0.018 0.000 0.993 96 T CB 1.321 70.184 68.868 -0.008 0.000 0.939 96 T HN 1.085 nan 8.240 nan 0.000 0.449 97 G N 1.396 110.239 108.800 0.071 0.000 2.321 97 G HA2 0.206 4.147 3.960 -0.032 0.000 0.298 97 G HA3 0.206 4.147 3.960 -0.032 0.000 0.298 97 G C 0.227 175.239 174.900 0.187 0.000 1.385 97 G CA -0.616 44.542 45.100 0.096 0.000 0.856 97 G HN 0.577 nan 8.290 nan 0.000 0.584 98 K N -0.426 120.056 120.400 0.136 0.000 2.057 98 K HA 0.010 4.311 4.320 -0.032 0.000 0.207 98 K C 0.349 177.085 176.600 0.226 0.000 1.049 98 K CA 1.720 58.103 56.287 0.159 0.000 0.931 98 K CB -0.029 32.526 32.500 0.093 0.000 0.714 98 K HN 0.487 nan 8.250 nan 0.000 0.440 99 E N -0.267 119.982 120.200 0.082 0.000 2.343 99 E HA 0.318 4.648 4.350 -0.032 0.000 0.270 99 E C -2.676 173.778 176.600 -0.243 0.000 0.895 99 E CA -2.411 53.906 56.400 -0.139 0.000 0.767 99 E CB 1.794 31.433 29.700 -0.102 0.000 1.248 99 E HN -0.063 nan 8.360 nan 0.000 0.440 100 P HA 0.265 nan 4.420 nan 0.000 0.268 100 P C -1.467 175.732 177.300 -0.169 0.000 1.204 100 P CA 0.066 62.994 63.100 -0.288 0.000 0.768 100 P CB 0.685 32.178 31.700 -0.345 0.000 0.842 101 A N 2.467 125.225 122.820 -0.104 0.000 2.520 101 A HA 0.642 4.942 4.320 -0.032 0.000 0.298 101 A C 0.604 178.148 177.584 -0.067 0.000 1.051 101 A CA -0.157 51.831 52.037 -0.082 0.000 0.690 101 A CB 1.060 20.025 19.000 -0.058 0.000 1.281 101 A HN 0.763 nan 8.150 nan 0.000 0.402 102 G N 0.355 109.109 108.800 -0.078 0.000 2.249 102 G HA2 -0.052 3.889 3.960 -0.032 0.000 0.273 102 G HA3 -0.052 3.889 3.960 -0.032 0.000 0.273 102 G C 0.232 175.071 174.900 -0.100 0.000 1.036 102 G CA 0.286 45.339 45.100 -0.080 0.000 0.824 102 G HN 1.528 nan 8.290 nan 0.000 0.504 103 V N -0.121 119.723 119.914 -0.117 0.000 2.572 103 V HA 0.320 4.420 4.120 -0.032 0.000 0.291 103 V C 0.867 176.815 176.094 -0.243 0.000 1.039 103 V CA 0.051 62.272 62.300 -0.131 0.000 1.055 103 V CB 1.304 33.069 31.823 -0.097 0.000 0.969 103 V HN 0.360 nan 8.190 nan 0.000 0.482 104 K N 3.840 124.001 120.400 -0.398 0.000 2.174 104 K HA 0.453 4.754 4.320 -0.032 0.000 0.275 104 K C 0.574 176.807 176.600 -0.612 0.000 1.015 104 K CA -0.184 55.683 56.287 -0.701 0.000 0.933 104 K CB 1.120 32.715 32.500 -1.508 0.000 1.025 104 K HN 0.474 nan 8.250 nan 0.000 0.463 105 L N 1.746 122.605 121.223 -0.607 0.000 2.354 105 L HA 0.357 4.678 4.340 -0.032 0.000 0.212 105 L C 0.505 176.965 176.870 -0.684 0.000 1.091 105 L CA 0.204 54.706 54.840 -0.562 0.000 0.828 105 L CB 0.217 41.903 42.059 -0.622 0.000 0.973 105 L HN 0.524 nan 8.230 nan 0.000 0.461 106 I N -2.421 117.597 120.570 -0.920 0.000 2.841 106 I HA 0.129 4.280 4.170 -0.032 0.000 0.298 106 I C -1.417 174.278 176.117 -0.703 0.000 1.304 106 I CA -0.610 60.219 61.300 -0.786 0.000 1.019 106 I CB 2.050 39.469 38.000 -0.969 0.000 1.282 106 I HN -0.013 nan 8.210 nan 0.000 0.432 107 W N 4.880 126.050 121.300 -0.216 0.000 3.314 107 W HA 0.298 4.939 4.660 -0.031 0.000 0.419 107 W C 0.093 176.534 176.519 -0.131 0.000 1.021 107 W CA -0.297 56.959 57.345 -0.148 0.000 1.935 107 W CB 0.472 29.875 29.460 -0.096 0.000 1.008 107 W HN 0.268 nan 8.180 nan 0.000 0.803 108 T N 0.529 115.046 114.554 -0.062 0.000 2.767 108 T HA 0.191 4.521 4.350 -0.032 0.000 0.288 108 T C 0.883 175.546 174.700 -0.062 0.000 0.963 108 T CA -0.351 61.716 62.100 -0.055 0.000 1.019 108 T CB 2.451 71.255 68.868 -0.108 0.000 0.923 108 T HN -0.175 nan 8.240 nan 0.000 0.468 109 V N 1.823 121.729 119.914 -0.014 0.000 3.263 109 V HA 0.061 4.161 4.120 -0.032 0.000 0.248 109 V C 0.975 177.066 176.094 -0.007 0.000 1.145 109 V CA 0.113 62.406 62.300 -0.012 0.000 1.107 109 V CB -0.117 31.711 31.823 0.008 0.000 0.797 109 V HN 0.890 nan 8.190 nan 0.000 0.467 110 D N 0.818 121.219 120.400 0.001 0.000 2.583 110 D HA 0.069 4.689 4.640 -0.032 0.000 0.232 110 D C 1.312 177.618 176.300 0.010 0.000 1.128 110 D CA 0.821 54.827 54.000 0.009 0.000 0.859 110 D CB 1.275 42.084 40.800 0.015 0.000 1.169 110 D HN 0.227 nan 8.370 nan 0.000 0.481 111 A N 3.207 126.035 122.820 0.013 0.000 1.877 111 A HA -0.167 4.133 4.320 -0.032 0.000 0.216 111 A C 2.192 179.792 177.584 0.028 0.000 1.186 111 A CA 1.862 53.909 52.037 0.017 0.000 0.620 111 A CB -0.716 18.293 19.000 0.016 0.000 0.822 111 A HN 0.691 nan 8.150 nan 0.000 0.443 112 T N 0.068 114.640 114.554 0.030 0.000 2.737 112 T HA -0.090 4.240 4.350 -0.032 0.000 0.265 112 T C 1.942 176.673 174.700 0.053 0.000 1.038 112 T CA 1.440 63.563 62.100 0.039 0.000 1.144 112 T CB -0.144 68.744 68.868 0.034 0.000 0.866 112 T HN 0.372 nan 8.240 nan 0.000 0.434 113 K N 1.449 121.879 120.400 0.050 0.000 2.147 113 K HA 0.101 4.401 4.320 -0.032 0.000 0.205 113 K C 2.572 179.225 176.600 0.090 0.000 1.049 113 K CA 1.100 57.428 56.287 0.068 0.000 0.936 113 K CB -0.524 32.007 32.500 0.051 0.000 0.722 113 K HN 0.346 nan 8.250 nan 0.000 0.446 114 A N 1.744 124.597 122.820 0.055 0.000 1.902 114 A HA -0.173 4.128 4.320 -0.032 0.000 0.217 114 A C 2.264 179.926 177.584 0.129 0.000 1.181 114 A CA 1.416 53.487 52.037 0.056 0.000 0.623 114 A CB -0.442 18.559 19.000 0.002 0.000 0.818 114 A HN 0.244 nan 8.150 nan 0.000 0.443 115 R N -0.404 120.155 120.500 0.098 0.000 2.096 115 R HA -0.167 4.154 4.340 -0.032 0.000 0.235 115 R C 2.312 178.686 176.300 0.123 0.000 1.127 115 R CA 1.727 57.887 56.100 0.101 0.000 0.968 115 R CB -0.307 30.033 30.300 0.067 0.000 0.861 115 R HN 0.705 nan 8.270 nan 0.000 0.440 116 Q N -0.561 119.313 119.800 0.124 0.000 2.096 116 Q HA -0.217 4.103 4.340 -0.032 0.000 0.204 116 Q C 1.903 178.003 176.000 0.167 0.000 0.982 116 Q CA 1.947 57.825 55.803 0.125 0.000 0.850 116 Q CB -0.262 28.544 28.738 0.113 0.000 0.901 116 Q HN 0.326 nan 8.270 nan 0.000 0.422 117 F N 1.363 121.352 119.950 0.065 0.000 2.069 117 F HA -0.268 4.240 4.527 -0.032 0.000 0.298 117 F C 2.019 177.902 175.800 0.138 0.000 1.113 117 F CA 1.333 59.385 58.000 0.087 0.000 1.214 117 F CB -0.344 38.663 39.000 0.011 0.000 0.978 117 F HN 0.086 nan 8.300 nan 0.000 0.474 118 L N 0.775 122.160 121.223 0.270 0.000 2.081 118 L HA -0.224 4.097 4.340 -0.032 0.000 0.212 118 L C 2.043 178.990 176.870 0.127 0.000 1.080 118 L CA 2.011 56.970 54.840 0.198 0.000 0.754 118 L CB -0.885 41.282 42.059 0.180 0.000 0.893 118 L HN 0.136 nan 8.230 nan 0.000 0.433 119 E N -1.470 118.788 120.200 0.096 0.000 2.371 119 E HA -0.085 4.246 4.350 -0.032 0.000 0.194 119 E C 1.955 178.587 176.600 0.052 0.000 1.012 119 E CA 1.161 57.605 56.400 0.072 0.000 0.860 119 E CB 0.019 29.755 29.700 0.060 0.000 0.811 119 E HN 0.587 nan 8.360 nan 0.000 0.502 120 T N -1.452 113.115 114.554 0.022 0.000 2.964 120 T HA 0.020 4.351 4.350 -0.032 0.000 0.249 120 T C -0.207 174.456 174.700 -0.061 0.000 1.000 120 T CA -0.437 61.659 62.100 -0.007 0.000 0.992 120 T CB 0.009 68.878 68.868 0.003 0.000 1.087 120 T HN 0.144 nan 8.240 nan 0.000 0.489 121 W N 4.008 125.058 121.300 -0.417 0.000 2.190 121 W HA 0.446 5.086 4.660 -0.032 0.000 0.330 121 W C -0.080 176.157 176.519 -0.470 0.000 1.299 121 W CA 0.210 57.190 57.345 -0.609 0.000 1.215 121 W CB 0.312 28.949 29.460 -1.371 0.000 1.147 121 W HN 0.504 nan 8.180 nan 0.000 0.563 122 H N 2.999 121.112 119.070 -1.595 0.000 2.980 122 H HA 0.608 5.145 4.556 -0.032 0.000 0.367 122 H C -2.823 170.987 175.328 -2.530 0.000 1.206 122 H CA -2.761 51.997 56.048 -2.150 0.000 1.126 122 H CB 1.320 30.235 29.762 -1.413 0.000 1.838 122 H HN 0.056 nan 8.280 nan 0.000 0.552 123 P HA 0.192 nan 4.420 nan 0.000 0.267 123 P C -0.195 176.494 177.300 -1.018 0.000 1.205 123 P CA -0.166 62.173 63.100 -1.268 0.000 0.765 123 P CB 1.025 32.369 31.700 -0.594 0.000 0.828 124 R N 1.303 121.202 120.500 -1.002 0.000 2.492 124 R HA 0.269 4.590 4.340 -0.032 0.000 0.219 124 R C -0.148 175.692 176.300 -0.766 0.000 0.886 124 R CA 0.223 55.686 56.100 -1.062 0.000 1.003 124 R CB 0.340 29.653 30.300 -1.646 0.000 1.345 124 R HN 0.350 nan 8.270 nan 0.000 0.631 125 F N 1.340 121.244 119.950 -0.077 0.000 2.532 125 F HA 0.323 4.831 4.527 -0.032 0.000 0.321 125 F C 0.100 175.920 175.800 0.033 0.000 1.089 125 F CA -1.961 56.039 58.000 -0.001 0.000 0.926 125 F CB 0.826 39.847 39.000 0.035 0.000 1.168 125 F HN -0.284 nan 8.300 nan 0.000 0.459 126 D N 1.985 122.531 120.400 0.244 0.000 2.506 126 D HA 0.169 4.789 4.640 -0.032 0.000 0.234 126 D C -0.559 175.884 176.300 0.238 0.000 1.143 126 D CA 0.428 54.560 54.000 0.220 0.000 0.871 126 D CB 0.858 41.819 40.800 0.268 0.000 1.190 126 D HN 0.339 nan 8.370 nan 0.000 0.459 127 L N 3.045 124.406 121.223 0.229 0.000 2.362 127 L HA 0.469 4.789 4.340 -0.032 0.000 0.275 127 L C -1.035 175.993 176.870 0.263 0.000 0.998 127 L CA -0.473 54.499 54.840 0.221 0.000 0.820 127 L CB 1.382 43.549 42.059 0.180 0.000 1.270 127 L HN 0.298 nan 8.230 nan 0.000 0.415 128 I N 6.068 126.790 120.570 0.254 0.000 2.328 128 I HA 0.322 4.472 4.170 -0.032 0.000 0.287 128 I C -0.935 175.350 176.117 0.282 0.000 1.012 128 I CA -0.568 60.911 61.300 0.298 0.000 1.195 128 I CB 1.533 39.712 38.000 0.300 0.000 1.350 128 I HN 0.478 nan 8.210 nan 0.000 0.464 129 L N 8.739 130.148 121.223 0.310 0.000 2.305 129 L HA 0.528 4.849 4.340 -0.032 0.000 0.284 129 L C -0.728 176.371 176.870 0.383 0.000 1.013 129 L CA -0.334 54.674 54.840 0.280 0.000 0.819 129 L CB 1.533 43.700 42.059 0.180 0.000 1.227 129 L HN 0.273 nan 8.230 nan 0.000 0.417 130 V N 5.250 125.374 119.914 0.351 0.000 2.333 130 V HA 0.261 4.362 4.120 -0.032 0.000 0.274 130 V C -0.083 176.226 176.094 0.358 0.000 1.028 130 V CA -0.515 62.025 62.300 0.400 0.000 0.851 130 V CB 0.793 32.873 31.823 0.427 0.000 1.000 130 V HN 0.779 nan 8.190 nan 0.000 0.456 131 H N 6.215 125.461 119.070 0.293 0.000 2.690 131 H HA 0.501 5.037 4.556 -0.032 0.000 0.289 131 H C -0.717 174.600 175.328 -0.019 0.000 1.089 131 H CA -0.793 55.343 56.048 0.146 0.000 1.299 131 H CB 0.707 30.604 29.762 0.224 0.000 1.405 131 H HN 0.573 nan 8.280 nan 0.000 0.463 132 I N 4.865 125.174 120.570 -0.436 0.000 2.353 132 I HA 0.072 4.223 4.170 -0.032 0.000 0.293 132 I C 0.110 175.616 176.117 -1.020 0.000 0.992 132 I CA -0.340 60.127 61.300 -1.389 0.000 1.268 132 I CB 1.065 38.328 38.000 -1.228 0.000 1.387 132 I HN 0.581 nan 8.210 nan 0.000 0.478 133 N N 6.525 124.504 118.700 -1.202 0.000 2.710 133 N HA 0.216 4.936 4.740 -0.032 0.000 0.244 133 N C -1.513 173.859 175.510 -0.230 0.000 1.321 133 N CA -0.549 52.224 53.050 -0.462 0.000 0.758 133 N CB 0.545 38.861 38.487 -0.285 0.000 1.284 133 N HN 0.403 nan 8.380 nan 0.000 0.530 134 W N 2.395 123.652 121.300 -0.071 0.000 2.223 134 W HA 0.112 4.753 4.660 -0.032 0.000 0.334 134 W C 1.342 177.924 176.519 0.104 0.000 1.334 134 W CA 0.288 57.676 57.345 0.071 0.000 1.246 134 W CB 0.555 30.038 29.460 0.037 0.000 1.184 134 W HN 0.523 nan 8.180 nan 0.000 0.563 135 S N 0.409 116.372 115.700 0.438 0.000 3.382 135 S HA -0.231 4.219 4.470 -0.032 0.000 0.293 135 S C 0.047 174.763 174.600 0.192 0.000 1.262 135 S CA 1.096 59.458 58.200 0.270 0.000 0.969 135 S CB -1.611 61.713 63.200 0.206 0.000 1.136 135 S HN 0.567 nan 8.310 nan 0.000 0.635 136 S N -1.346 114.473 115.700 0.199 0.000 2.929 136 S HA 0.800 5.251 4.470 -0.032 0.000 0.311 136 S C -1.846 172.848 174.600 0.155 0.000 1.213 136 S CA -0.649 57.635 58.200 0.140 0.000 0.908 136 S CB 0.881 64.147 63.200 0.110 0.000 1.287 136 S HN 0.456 nan 8.310 nan 0.000 0.594 137 L N 1.730 123.021 121.223 0.112 0.000 2.289 137 L HA 0.836 5.156 4.340 -0.032 0.000 0.285 137 L C 0.358 177.287 176.870 0.098 0.000 1.049 137 L CA 0.660 55.556 54.840 0.094 0.000 0.804 137 L CB 0.660 42.759 42.059 0.067 0.000 1.195 137 L HN 0.790 nan 8.230 nan 0.000 0.428 138 G N 2.236 111.133 108.800 0.162 0.000 3.195 138 G HA2 0.823 4.764 3.960 -0.032 0.000 0.217 138 G HA3 0.823 4.764 3.960 -0.032 0.000 0.217 138 G C -0.765 174.262 174.900 0.212 0.000 1.166 138 G CA -0.303 44.852 45.100 0.092 0.000 0.812 138 G HN 1.031 nan 8.290 nan 0.000 0.617 139 G N -2.241 106.768 108.800 0.348 0.000 2.466 139 G HA2 0.537 4.478 3.960 -0.032 0.000 0.291 139 G HA3 0.537 4.478 3.960 -0.032 0.000 0.291 139 G C -2.018 173.026 174.900 0.241 0.000 1.460 139 G CA -0.256 44.923 45.100 0.132 0.000 0.791 139 G HN 1.039 nan 8.290 nan 0.000 0.505 140 V N 0.824 120.771 119.914 0.055 0.000 2.370 140 V HA 0.525 4.625 4.120 -0.032 0.000 0.283 140 V C -1.037 175.175 176.094 0.197 0.000 1.023 140 V CA -0.540 61.896 62.300 0.227 0.000 0.857 140 V CB 0.684 32.607 31.823 0.166 0.000 0.985 140 V HN 0.586 nan 8.190 nan 0.000 0.443 141 Y N 3.924 124.418 120.300 0.323 0.000 2.352 141 Y HA 0.471 5.001 4.550 -0.033 0.000 0.339 141 Y C -0.406 175.573 175.900 0.130 0.000 0.992 141 Y CA -0.745 57.477 58.100 0.202 0.000 1.100 141 Y CB 1.649 40.185 38.460 0.127 0.000 1.192 141 Y HN 0.652 nan 8.280 nan 0.000 0.458 142 Y N 5.245 125.379 120.300 -0.277 0.000 2.434 142 Y HA 0.541 5.072 4.550 -0.032 0.000 0.341 142 Y C -1.030 174.742 175.900 -0.214 0.000 0.965 142 Y CA -2.111 55.730 58.100 -0.432 0.000 1.205 142 Y CB 0.095 37.839 38.460 -1.194 0.000 1.121 142 Y HN 0.521 nan 8.280 nan 0.000 0.507 143 I N 10.197 130.701 120.570 -0.110 0.000 2.388 143 I HA 0.311 4.462 4.170 -0.032 0.000 0.281 143 I C -2.315 173.600 176.117 -0.338 0.000 1.046 143 I CA -2.149 59.007 61.300 -0.240 0.000 1.187 143 I CB 1.062 39.035 38.000 -0.044 0.000 1.351 143 I HN 0.468 nan 8.210 nan 0.000 0.472 144 P HA -0.030 nan 4.420 nan 0.000 0.268 144 P C 0.237 177.253 177.300 -0.474 0.000 1.208 144 P CA -0.032 62.635 63.100 -0.721 0.000 0.777 144 P CB 0.545 31.341 31.700 -1.507 0.000 0.875 145 D N 1.747 121.989 120.400 -0.262 0.000 2.133 145 D HA -0.274 4.346 4.640 -0.032 0.000 0.195 145 D C 1.588 177.811 176.300 -0.128 0.000 0.997 145 D CA 2.066 55.981 54.000 -0.141 0.000 0.840 145 D CB -1.571 39.193 40.800 -0.061 0.000 0.947 145 D HN 0.588 nan 8.370 nan 0.000 0.452 146 Y N 0.187 120.461 120.300 -0.043 0.000 2.352 146 Y HA 0.071 4.601 4.550 -0.032 0.000 0.292 146 Y C 2.329 178.210 175.900 -0.031 0.000 1.136 146 Y CA 0.327 58.400 58.100 -0.044 0.000 1.227 146 Y CB -0.955 37.480 38.460 -0.042 0.000 0.991 146 Y HN -0.074 nan 8.280 nan 0.000 0.545 147 V N 1.251 121.073 119.914 -0.154 0.000 2.307 147 V HA -0.291 3.810 4.120 -0.032 0.000 0.245 147 V C 2.426 178.542 176.094 0.036 0.000 1.045 147 V CA 2.245 64.528 62.300 -0.029 0.000 1.024 147 V CB -0.797 30.936 31.823 -0.150 0.000 0.651 147 V HN 0.452 nan 8.190 nan 0.000 0.449 148 Q N -0.402 119.405 119.800 0.011 0.000 2.061 148 Q HA -0.301 4.020 4.340 -0.032 0.000 0.204 148 Q C 2.338 178.387 176.000 0.081 0.000 0.984 148 Q CA 2.003 57.880 55.803 0.123 0.000 0.846 148 Q CB -0.273 28.523 28.738 0.096 0.000 0.902 148 Q HN 0.676 nan 8.270 nan 0.000 0.421 149 Q N 0.238 120.033 119.800 -0.010 0.000 2.084 149 Q HA -0.196 4.124 4.340 -0.032 0.000 0.202 149 Q C 2.145 178.187 176.000 0.070 0.000 0.978 149 Q CA 1.390 57.179 55.803 -0.023 0.000 0.844 149 Q CB -0.164 28.548 28.738 -0.042 0.000 0.898 149 Q HN 0.246 nan 8.270 nan 0.000 0.426 150 R N 0.401 120.953 120.500 0.087 0.000 2.081 150 R HA -0.148 4.172 4.340 -0.032 0.000 0.235 150 R C 1.999 178.364 176.300 0.108 0.000 1.131 150 R CA 1.222 57.374 56.100 0.087 0.000 0.960 150 R CB -0.053 30.301 30.300 0.090 0.000 0.856 150 R HN 0.170 nan 8.270 nan 0.000 0.436 151 I N 0.453 121.118 120.570 0.160 0.000 2.252 151 I HA -0.231 3.920 4.170 -0.032 0.000 0.245 151 I C 2.189 178.461 176.117 0.259 0.000 1.102 151 I CA 1.153 62.582 61.300 0.215 0.000 1.385 151 I CB -1.216 36.957 38.000 0.290 0.000 1.064 151 I HN 0.182 nan 8.210 nan 0.000 0.414 152 F N 2.364 122.340 119.950 0.044 0.000 2.126 152 F HA -0.260 4.248 4.527 -0.032 0.000 0.299 152 F C 2.190 177.938 175.800 -0.086 0.000 1.096 152 F CA 1.767 59.657 58.000 -0.184 0.000 1.255 152 F CB -0.148 38.509 39.000 -0.572 0.000 0.997 152 F HN 0.106 nan 8.300 nan 0.000 0.479 153 D N 0.193 120.650 120.400 0.095 0.000 2.144 153 D HA -0.156 4.465 4.640 -0.032 0.000 0.199 153 D C 2.122 178.395 176.300 -0.044 0.000 0.984 153 D CA 1.475 55.479 54.000 0.008 0.000 0.834 153 D CB -0.303 40.514 40.800 0.029 0.000 0.955 153 D HN 0.496 nan 8.370 nan 0.000 0.465 154 E N -0.060 120.135 120.200 -0.008 0.000 2.076 154 E HA -0.037 4.294 4.350 -0.032 0.000 0.190 154 E C 2.258 178.838 176.600 -0.033 0.000 0.979 154 E CA 0.566 56.961 56.400 -0.010 0.000 0.807 154 E CB 0.114 29.826 29.700 0.020 0.000 0.761 154 E HN 0.435 nan 8.360 nan 0.000 0.454 155 I N -3.175 117.374 120.570 -0.036 0.000 3.708 155 I HA 0.336 4.486 4.170 -0.032 0.000 0.302 155 I C 0.882 176.926 176.117 -0.123 0.000 1.255 155 I CA 0.389 61.663 61.300 -0.043 0.000 1.362 155 I CB 0.313 38.326 38.000 0.022 0.000 1.100 155 I HN 0.042 nan 8.210 nan 0.000 0.434 156 G N 3.151 111.782 108.800 -0.282 0.000 2.733 156 G HA2 -0.267 3.674 3.960 -0.032 0.000 0.686 156 G HA3 -0.267 3.674 3.960 -0.032 0.000 0.686 156 G C 0.388 174.984 174.900 -0.506 0.000 1.373 156 G CA 0.031 44.873 45.100 -0.430 0.000 0.838 156 G HN 0.668 nan 8.290 nan 0.000 0.588 157 K N -0.507 119.556 120.400 -0.562 0.000 2.113 157 K HA -0.131 4.170 4.320 -0.032 0.000 0.208 157 K C 1.283 177.889 176.600 0.010 0.000 1.047 157 K CA 2.099 58.256 56.287 -0.217 0.000 0.928 157 K CB -0.034 32.490 32.500 0.040 0.000 0.716 157 K HN 0.453 nan 8.250 nan 0.000 0.446 158 D N 1.060 121.444 120.400 -0.027 0.000 2.277 158 D HA -0.034 4.587 4.640 -0.032 0.000 0.208 158 D C 1.404 177.717 176.300 0.022 0.000 0.962 158 D CA 0.912 54.921 54.000 0.016 0.000 0.865 158 D CB 0.218 41.017 40.800 -0.002 0.000 0.939 158 D HN 0.402 nan 8.370 nan 0.000 0.510 159 K N -0.713 119.693 120.400 0.011 0.000 2.334 159 K HA 0.002 4.303 4.320 -0.032 0.000 0.195 159 K C 1.618 178.257 176.600 0.065 0.000 1.045 159 K CA -0.008 56.291 56.287 0.020 0.000 1.004 159 K CB 0.364 32.863 32.500 -0.002 0.000 0.837 159 K HN 0.091 nan 8.250 nan 0.000 0.510 160 Y N 1.016 121.307 120.300 -0.014 0.000 2.347 160 Y HA 0.163 4.693 4.550 -0.033 0.000 0.294 160 Y C 0.448 176.420 175.900 0.120 0.000 1.117 160 Y CA 0.483 58.633 58.100 0.083 0.000 1.184 160 Y CB 0.662 39.232 38.460 0.183 0.000 1.047 160 Y HN -0.194 nan 8.280 nan 0.000 0.546 161 I N 1.717 122.477 120.570 0.316 0.000 2.378 161 I HA 0.241 4.391 4.170 -0.032 0.000 0.291 161 I C -0.836 175.344 176.117 0.106 0.000 0.992 161 I CA -0.991 60.452 61.300 0.239 0.000 1.154 161 I CB 1.570 39.764 38.000 0.322 0.000 1.315 161 I HN -0.202 nan 8.210 nan 0.000 0.448 162 K N 7.581 128.002 120.400 0.034 0.000 2.394 162 K HA 0.518 4.819 4.320 -0.032 0.000 0.260 162 K C -1.097 175.493 176.600 -0.017 0.000 0.967 162 K CA -0.346 55.941 56.287 -0.001 0.000 0.855 162 K CB 0.742 33.222 32.500 -0.033 0.000 1.101 162 K HN 0.509 nan 8.250 nan 0.000 0.433 163 L N 5.775 126.999 121.223 0.003 0.000 2.467 163 L HA 0.312 4.632 4.340 -0.032 0.000 0.270 163 L C -1.783 175.070 176.870 -0.028 0.000 1.205 163 L CA -2.011 52.825 54.840 -0.007 0.000 0.828 163 L CB 0.331 42.400 42.059 0.017 0.000 1.101 163 L HN 0.555 nan 8.230 nan 0.000 0.479 164 P HA -0.030 nan 4.420 nan 0.000 0.264 164 P C -0.909 176.380 177.300 -0.017 0.000 1.193 164 P CA -0.010 63.069 63.100 -0.035 0.000 0.763 164 P CB 0.343 32.022 31.700 -0.035 0.000 0.810 165 K N 4.053 124.444 120.400 -0.015 0.000 2.349 165 K HA 0.064 4.365 4.320 -0.032 0.000 0.289 165 K C 0.017 176.614 176.600 -0.004 0.000 1.064 165 K CA -0.206 56.077 56.287 -0.008 0.000 0.947 165 K CB 0.173 32.668 32.500 -0.008 0.000 1.007 165 K HN 0.422 nan 8.250 nan 0.000 0.478 166 Q N 1.913 121.713 119.800 -0.001 0.000 2.364 166 Q HA 0.101 4.421 4.340 -0.032 0.000 0.267 166 Q C 0.892 176.893 176.000 0.001 0.000 0.999 166 Q CA 0.974 56.778 55.803 0.001 0.000 0.886 166 Q CB 0.822 29.562 28.738 0.004 0.000 1.243 166 Q HN 1.029 nan 8.270 nan 0.000 0.415 167 G N 1.308 110.109 108.800 0.002 0.000 2.179 167 G HA2 -0.293 3.647 3.960 -0.032 0.000 0.260 167 G HA3 -0.293 3.647 3.960 -0.032 0.000 0.260 167 G C 0.275 175.177 174.900 0.002 0.000 0.977 167 G CA 0.429 45.530 45.100 0.002 0.000 0.641 167 G HN 0.756 nan 8.290 nan 0.000 0.533 168 T N -2.522 112.033 114.554 0.002 0.000 2.927 168 T HA 0.643 4.973 4.350 -0.032 0.000 0.286 168 T C -0.203 174.499 174.700 0.004 0.000 1.040 168 T CA -0.128 61.974 62.100 0.002 0.000 1.010 168 T CB 2.081 70.950 68.868 0.001 0.000 1.177 168 T HN 0.367 nan 8.240 nan 0.000 0.546 169 N N 2.487 121.191 118.700 0.006 0.000 3.044 169 N HA 0.417 5.138 4.740 -0.032 0.000 0.254 169 N C -2.239 173.279 175.510 0.014 0.000 1.253 169 N CA -1.721 51.335 53.050 0.009 0.000 0.944 169 N CB 0.127 38.619 38.487 0.008 0.000 1.217 169 N HN 0.604 nan 8.380 nan 0.000 0.498 170 P HA 0.509 nan 4.420 nan 0.000 0.310 170 P C -0.032 177.294 177.300 0.043 0.000 1.309 170 P CA -0.363 62.749 63.100 0.020 0.000 0.769 170 P CB 1.644 33.344 31.700 0.001 0.000 1.327 171 R N -1.810 118.733 120.500 0.071 0.000 2.509 171 R HA 0.478 4.799 4.340 -0.032 0.000 0.297 171 R C 0.707 177.105 176.300 0.164 0.000 0.951 171 R CA 0.219 56.413 56.100 0.156 0.000 1.103 171 R CB 0.671 31.129 30.300 0.263 0.000 1.283 171 R HN 0.832 nan 8.270 nan 0.000 0.534 172 G N -0.501 108.291 108.800 -0.014 0.000 2.325 172 G HA2 0.156 4.096 3.960 -0.032 0.000 0.295 172 G HA3 0.156 4.096 3.960 -0.032 0.000 0.295 172 G C -1.665 173.091 174.900 -0.240 0.000 1.274 172 G CA -0.685 44.318 45.100 -0.162 0.000 0.857 172 G HN -0.130 nan 8.290 nan 0.000 0.499 173 V N 1.041 120.730 119.914 -0.374 0.000 2.465 173 V HA 0.490 4.590 4.120 -0.032 0.000 0.279 173 V C 0.153 176.018 176.094 -0.382 0.000 1.045 173 V CA -0.246 61.847 62.300 -0.344 0.000 0.938 173 V CB 1.139 32.682 31.823 -0.468 0.000 0.986 173 V HN 0.683 nan 8.190 nan 0.000 0.467 174 E N 2.936 122.990 120.200 -0.244 0.000 2.222 174 E HA 0.521 4.852 4.350 -0.032 0.000 0.267 174 E C -0.504 175.998 176.600 -0.164 0.000 0.963 174 E CA -0.914 55.349 56.400 -0.229 0.000 0.837 174 E CB 2.858 32.456 29.700 -0.169 0.000 1.183 174 E HN 0.626 nan 8.360 nan 0.000 0.403 175 I N 1.797 122.264 120.570 -0.172 0.000 2.575 175 I HA 0.025 4.175 4.170 -0.032 0.000 0.285 175 I C 0.299 176.316 176.117 -0.167 0.000 1.085 175 I CA -0.047 61.157 61.300 -0.161 0.000 1.403 175 I CB 0.667 38.551 38.000 -0.194 0.000 1.409 175 I HN 0.586 nan 8.210 nan 0.000 0.557 176 S N 5.481 121.077 115.700 -0.173 0.000 2.579 176 S HA 0.113 4.563 4.470 -0.032 0.000 0.275 176 S C 0.857 175.362 174.600 -0.158 0.000 1.345 176 S CA -0.589 57.530 58.200 -0.135 0.000 1.031 176 S CB 0.878 64.017 63.200 -0.103 0.000 0.892 176 S HN 0.750 nan 8.310 nan 0.000 0.529 177 N N 1.360 119.989 118.700 -0.117 0.000 2.244 177 N HA -0.109 4.612 4.740 -0.032 0.000 0.183 177 N C 1.535 176.975 175.510 -0.117 0.000 1.016 177 N CA 1.265 54.246 53.050 -0.115 0.000 0.866 177 N CB -0.606 37.828 38.487 -0.088 0.000 0.980 177 N HN 0.823 nan 8.380 nan 0.000 0.430 178 E N 1.360 121.498 120.200 -0.103 0.000 2.077 178 E HA 0.003 4.334 4.350 -0.032 0.000 0.193 178 E C 1.778 178.306 176.600 -0.119 0.000 0.989 178 E CA 1.277 57.623 56.400 -0.089 0.000 0.800 178 E CB -0.401 29.262 29.700 -0.062 0.000 0.746 178 E HN 0.286 nan 8.360 nan 0.000 0.452 179 A N 0.386 123.091 122.820 -0.191 0.000 1.902 179 A HA -0.120 4.180 4.320 -0.032 0.000 0.217 179 A C 2.215 179.636 177.584 -0.272 0.000 1.181 179 A CA 1.469 53.323 52.037 -0.306 0.000 0.623 179 A CB -0.781 17.779 19.000 -0.733 0.000 0.818 179 A HN 0.366 nan 8.150 nan 0.000 0.443 180 L N -0.203 120.868 121.223 -0.252 0.000 2.046 180 L HA -0.118 4.202 4.340 -0.032 0.000 0.208 180 L C 2.259 179.029 176.870 -0.166 0.000 1.077 180 L CA 2.614 57.335 54.840 -0.199 0.000 0.747 180 L CB -0.593 41.353 42.059 -0.188 0.000 0.896 180 L HN 0.394 nan 8.230 nan 0.000 0.432 181 K N -0.306 120.008 120.400 -0.143 0.000 2.032 181 K HA -0.192 4.109 4.320 -0.032 0.000 0.209 181 K C 1.994 178.544 176.600 -0.083 0.000 1.048 181 K CA 1.906 58.124 56.287 -0.114 0.000 0.927 181 K CB -0.116 32.332 32.500 -0.085 0.000 0.712 181 K HN 0.488 nan 8.250 nan 0.000 0.441 182 E N 0.201 120.361 120.200 -0.067 0.000 2.072 182 E HA -0.169 4.162 4.350 -0.032 0.000 0.191 182 E C 2.073 178.665 176.600 -0.014 0.000 0.985 182 E CA 1.560 57.944 56.400 -0.027 0.000 0.801 182 E CB -0.275 29.421 29.700 -0.006 0.000 0.750 182 E HN 0.570 nan 8.360 nan 0.000 0.452 183 I N -1.892 118.663 120.570 -0.025 0.000 2.439 183 I HA -0.164 3.987 4.170 -0.032 0.000 0.251 183 I C 2.300 178.392 176.117 -0.041 0.000 1.139 183 I CA 1.152 62.449 61.300 -0.006 0.000 1.438 183 I CB -0.252 37.768 38.000 0.034 0.000 1.085 183 I HN 0.010 nan 8.210 nan 0.000 0.427 184 M N 1.518 121.059 119.600 -0.098 0.000 2.200 184 M HA -0.089 4.372 4.480 -0.032 0.000 0.265 184 M C 2.046 178.335 176.300 -0.019 0.000 1.066 184 M CA 2.218 57.421 55.300 -0.163 0.000 1.127 184 M CB -0.325 32.056 32.600 -0.365 0.000 1.379 184 M HN 0.534 nan 8.290 nan 0.000 0.420 185 T N -3.846 110.703 114.554 -0.008 0.000 3.069 185 T HA 0.100 4.430 4.350 -0.032 0.000 0.252 185 T C 0.154 174.877 174.700 0.040 0.000 1.053 185 T CA -0.396 61.727 62.100 0.039 0.000 0.964 185 T CB -0.465 68.416 68.868 0.021 0.000 1.005 185 T HN 0.169 nan 8.240 nan 0.000 0.532 186 D N 1.593 122.009 120.400 0.027 0.000 2.472 186 D HA 0.042 4.663 4.640 -0.032 0.000 0.237 186 D C 1.155 177.475 176.300 0.032 0.000 1.141 186 D CA 0.187 54.204 54.000 0.027 0.000 0.875 186 D CB 0.734 41.545 40.800 0.019 0.000 1.192 186 D HN 0.256 nan 8.370 nan 0.000 0.450 187 E N 1.288 121.509 120.200 0.034 0.000 2.267 187 E HA -0.187 4.144 4.350 -0.032 0.000 0.197 187 E C 0.952 177.571 176.600 0.032 0.000 0.998 187 E CA 0.940 57.361 56.400 0.035 0.000 0.830 187 E CB 0.171 29.891 29.700 0.033 0.000 0.751 187 E HN 0.566 nan 8.360 nan 0.000 0.491 188 E N -0.269 119.950 120.200 0.033 0.000 2.479 188 E HA 0.037 4.367 4.350 -0.032 0.000 0.193 188 E C -0.129 176.428 176.600 -0.070 0.000 1.049 188 E CA 0.025 56.447 56.400 0.036 0.000 0.870 188 E CB 0.631 30.421 29.700 0.150 0.000 0.944 188 E HN -0.012 nan 8.360 nan 0.000 0.492 189 T N 1.514 116.023 114.554 -0.075 0.000 2.884 189 T HA 0.272 4.602 4.350 -0.032 0.000 0.298 189 T C 0.069 174.721 174.700 -0.080 0.000 0.998 189 T CA 0.224 62.247 62.100 -0.128 0.000 1.124 189 T CB 0.705 69.562 68.868 -0.019 0.000 0.931 189 T HN -0.022 nan 8.240 nan 0.000 0.531 190 M N 2.422 121.922 119.600 -0.167 0.000 2.644 190 M HA 0.581 5.042 4.480 -0.032 0.000 0.316 190 M C -0.050 176.203 176.300 -0.078 0.000 1.200 190 M CA -0.704 54.542 55.300 -0.090 0.000 0.944 190 M CB 2.076 34.622 32.600 -0.090 0.000 1.691 190 M HN 0.740 nan 8.290 nan 0.000 0.471 191 S N 1.101 116.839 115.700 0.064 0.000 2.570 191 S HA 0.759 5.209 4.470 -0.032 0.000 0.270 191 S C -1.147 173.533 174.600 0.135 0.000 1.149 191 S CA -0.980 57.228 58.200 0.014 0.000 0.837 191 S CB 1.330 64.257 63.200 -0.456 0.000 1.124 191 S HN 0.643 nan 8.310 nan 0.000 0.465 192 I N 1.460 122.062 120.570 0.054 0.000 2.382 192 I HA 0.420 4.570 4.170 -0.032 0.000 0.286 192 I C -0.616 175.416 176.117 -0.142 0.000 1.002 192 I CA -0.801 60.462 61.300 -0.060 0.000 1.135 192 I CB 1.792 39.706 38.000 -0.143 0.000 1.288 192 I HN 0.483 nan 8.210 nan 0.000 0.448 193 K N 6.086 126.409 120.400 -0.129 0.000 2.298 193 K HA 0.473 4.774 4.320 -0.032 0.000 0.280 193 K C -0.669 175.807 176.600 -0.207 0.000 1.032 193 K CA 0.008 56.217 56.287 -0.131 0.000 0.958 193 K CB 0.571 33.025 32.500 -0.077 0.000 0.978 193 K HN 0.362 nan 8.250 nan 0.000 0.472 194 I N 2.254 122.655 120.570 -0.281 0.000 2.466 194 I HA 0.195 4.346 4.170 -0.032 0.000 0.289 194 I C -0.382 175.408 176.117 -0.545 0.000 1.026 194 I CA -0.877 60.082 61.300 -0.569 0.000 1.078 194 I CB 1.684 39.035 38.000 -1.081 0.000 1.249 194 I HN 0.545 nan 8.210 nan 0.000 0.429 195 E N 5.493 125.435 120.200 -0.429 0.000 2.089 195 E HA 0.210 4.540 4.350 -0.032 0.000 0.284 195 E C -1.224 175.209 176.600 -0.279 0.000 1.023 195 E CA -0.214 56.041 56.400 -0.242 0.000 0.819 195 E CB 0.450 30.085 29.700 -0.109 0.000 1.076 195 E HN 0.316 nan 8.360 nan 0.000 0.396 196 W N 5.250 126.506 121.300 -0.074 0.000 1.836 196 W HA 0.235 4.874 4.660 -0.034 0.000 0.449 196 W C 0.067 176.717 176.519 0.220 0.000 0.787 196 W CA -0.564 56.734 57.345 -0.077 0.000 1.729 196 W CB 0.270 29.487 29.460 -0.405 0.000 1.802 196 W HN 0.211 nan 8.180 nan 0.000 0.257 197 K N 2.313 122.915 120.400 0.336 0.000 2.227 197 K HA 0.262 4.562 4.320 -0.032 0.000 0.280 197 K C 0.497 177.323 176.600 0.377 0.000 1.041 197 K CA -0.668 55.806 56.287 0.312 0.000 0.905 197 K CB 1.107 33.699 32.500 0.154 0.000 1.068 197 K HN 0.059 nan 8.250 nan 0.000 0.470 198 K N 1.444 122.024 120.400 0.301 0.000 2.202 198 K HA 0.199 4.500 4.320 -0.032 0.000 0.264 198 K C -0.196 176.479 176.600 0.125 0.000 1.010 198 K CA -0.099 56.283 56.287 0.158 0.000 0.940 198 K CB 1.193 33.682 32.500 -0.018 0.000 0.983 198 K HN 0.511 nan 8.250 nan 0.000 0.475 199 T N 1.380 116.005 114.554 0.118 0.000 2.918 199 T HA 0.189 4.520 4.350 -0.032 0.000 0.286 199 T C -0.097 174.653 174.700 0.083 0.000 1.026 199 T CA -0.857 61.318 62.100 0.126 0.000 1.031 199 T CB 0.801 69.810 68.868 0.235 0.000 1.046 199 T HN 0.355 nan 8.240 nan 0.000 0.479 200 N N 2.305 121.047 118.700 0.070 0.000 2.549 200 N HA 0.292 5.013 4.740 -0.032 0.000 0.267 200 N C -1.093 174.462 175.510 0.076 0.000 1.182 200 N CA 0.077 53.159 53.050 0.053 0.000 1.019 200 N CB -0.146 38.364 38.487 0.038 0.000 1.380 200 N HN 0.285 nan 8.380 nan 0.000 0.505 201 V N 1.846 121.806 119.914 0.077 0.000 2.577 201 V HA 0.367 4.468 4.120 -0.032 0.000 0.303 201 V C -0.087 176.042 176.094 0.058 0.000 1.042 201 V CA -0.863 61.493 62.300 0.092 0.000 0.872 201 V CB 2.221 34.116 31.823 0.120 0.000 0.998 201 V HN 0.334 nan 8.190 nan 0.000 0.423 202 Q N 2.498 122.345 119.800 0.078 0.000 2.348 202 Q HA 0.704 5.025 4.340 -0.032 0.000 0.271 202 Q C -1.855 174.252 176.000 0.178 0.000 1.067 202 Q CA -0.791 55.066 55.803 0.089 0.000 0.839 202 Q CB 3.077 31.854 28.738 0.065 0.000 1.354 202 Q HN 0.712 nan 8.270 nan 0.000 0.447 203 Y N 1.460 121.750 120.300 -0.017 0.000 2.362 203 Y HA 0.292 4.814 4.550 -0.047 0.000 0.326 203 Y C -1.497 174.400 175.900 -0.005 0.000 1.083 203 Y CA -1.200 56.887 58.100 -0.022 0.000 1.073 203 Y CB 1.337 39.770 38.460 -0.045 0.000 1.211 203 Y HN 0.613 nan 8.280 nan 0.000 0.433 204 N N 4.056 122.481 118.700 -0.458 0.000 2.462 204 N HA 0.391 5.111 4.740 -0.032 0.000 0.242 204 N C 0.082 175.115 175.510 -0.796 0.000 1.010 204 N CA 0.428 53.246 53.050 -0.386 0.000 0.939 204 N CB 1.606 39.998 38.487 -0.159 0.000 1.127 204 N HN 0.768 nan 8.380 nan 0.000 0.509 205 A N 3.333 125.750 122.820 -0.672 0.000 2.238 205 A HA 0.126 4.426 4.320 -0.032 0.000 0.208 205 A C 0.750 178.037 177.584 -0.495 0.000 1.177 205 A CA 0.332 51.963 52.037 -0.676 0.000 0.804 205 A CB -0.502 18.285 19.000 -0.354 0.000 0.823 205 A HN 0.638 nan 8.150 nan 0.000 0.482 206 F N -0.411 119.511 119.950 -0.046 0.000 2.619 206 F HA 0.164 4.669 4.527 -0.036 0.000 0.293 206 F C 1.995 177.831 175.800 0.060 0.000 1.119 206 F CA 0.879 58.947 58.000 0.113 0.000 1.445 206 F CB -0.005 39.042 39.000 0.079 0.000 1.119 206 F HN 0.130 nan 8.300 nan 0.000 0.573 207 K N 1.714 122.145 120.400 0.052 0.000 2.032 207 K HA -0.236 4.065 4.320 -0.032 0.000 0.209 207 K C 2.390 178.955 176.600 -0.058 0.000 1.048 207 K CA 1.983 58.271 56.287 0.001 0.000 0.927 207 K CB -0.130 32.326 32.500 -0.073 0.000 0.712 207 K HN 0.274 nan 8.250 nan 0.000 0.441 208 R N -0.640 119.729 120.500 -0.219 0.000 2.091 208 R HA -0.176 4.145 4.340 -0.032 0.000 0.238 208 R C 1.849 177.917 176.300 -0.387 0.000 1.136 208 R CA 1.958 57.821 56.100 -0.395 0.000 0.959 208 R CB -0.907 28.989 30.300 -0.673 0.000 0.856 208 R HN 0.342 nan 8.270 nan 0.000 0.437 209 W N 0.809 122.120 121.300 0.017 0.000 2.494 209 W HA 0.102 4.768 4.660 0.011 0.000 0.286 209 W C 2.319 178.910 176.519 0.120 0.000 1.218 209 W CA -0.016 57.333 57.345 0.008 0.000 1.313 209 W CB -0.206 29.293 29.460 0.066 0.000 1.105 209 W HN -0.177 nan 8.180 nan 0.000 0.561 210 V N 0.996 121.146 119.914 0.393 0.000 2.332 210 V HA -0.317 3.783 4.120 -0.032 0.000 0.248 210 V C 1.750 177.988 176.094 0.240 0.000 1.055 210 V CA 2.227 64.739 62.300 0.353 0.000 1.038 210 V CB -0.829 31.133 31.823 0.232 0.000 0.651 210 V HN 0.072 nan 8.190 nan 0.000 0.450 211 D N -0.003 120.467 120.400 0.116 0.000 2.117 211 D HA -0.102 4.518 4.640 -0.032 0.000 0.197 211 D C 2.140 178.466 176.300 0.044 0.000 0.987 211 D CA 1.084 55.117 54.000 0.055 0.000 0.829 211 D CB -0.264 40.531 40.800 -0.009 0.000 0.961 211 D HN 0.332 nan 8.370 nan 0.000 0.460 212 L N -0.948 120.272 121.223 -0.005 0.000 2.093 212 L HA -0.118 4.203 4.340 -0.032 0.000 0.208 212 L C 2.347 179.199 176.870 -0.029 0.000 1.085 212 L CA 0.911 55.712 54.840 -0.066 0.000 0.755 212 L CB -0.413 41.560 42.059 -0.142 0.000 0.904 212 L HN 0.158 nan 8.230 nan 0.000 0.435 213 W N -0.333 121.031 121.300 0.108 0.000 2.338 213 W HA -0.252 4.392 4.660 -0.026 0.000 0.304 213 W C 3.111 179.661 176.519 0.052 0.000 1.212 213 W CA 1.280 58.674 57.345 0.083 0.000 1.264 213 W CB -0.358 29.153 29.460 0.085 0.000 1.142 213 W HN 0.070 nan 8.180 nan 0.000 0.512 214 S N 0.483 116.348 115.700 0.276 0.000 2.368 214 S HA -0.222 4.228 4.470 -0.032 0.000 0.225 214 S C 1.562 176.229 174.600 0.113 0.000 1.030 214 S CA 1.781 60.078 58.200 0.162 0.000 0.999 214 S CB -0.301 62.968 63.200 0.115 0.000 0.844 214 S HN 0.322 nan 8.310 nan 0.000 0.459 215 E N 0.533 120.782 120.200 0.083 0.000 2.208 215 E HA 0.078 4.408 4.350 -0.032 0.000 0.193 215 E C 1.296 177.926 176.600 0.049 0.000 0.988 215 E CA 0.378 56.805 56.400 0.046 0.000 0.828 215 E CB -0.328 29.379 29.700 0.013 0.000 0.763 215 E HN 0.600 nan 8.360 nan 0.000 0.478 216 G N 0.000 108.844 108.800 0.073 0.000 5.446 216 G HA2 0.000 3.941 3.960 -0.032 0.000 0.244 216 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 216 G CA 0.000 45.138 45.100 0.062 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925