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 3c5y_1_N DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS LD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 175.032 174.900 0.220 0.000 0.946 0 G CA 0.000 45.146 45.100 0.077 0.000 0.502 3 I N 2.535 123.260 120.570 0.258 0.000 2.339 3 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 3 I C 0.062 176.367 176.117 0.312 0.000 0.994 3 I CA -0.677 60.723 61.300 0.166 0.000 1.191 3 I CB 1.742 39.631 38.000 -0.185 0.000 1.343 3 I HN 0.569 nan 8.210 nan 0.000 0.458 4 A N 6.760 129.760 122.820 0.301 0.000 2.312 4 A HA 0.781 5.101 4.320 -0.000 0.000 0.326 4 A C -1.028 176.711 177.584 0.258 0.000 1.172 4 A CA -0.496 51.749 52.037 0.348 0.000 0.821 4 A CB 1.308 20.453 19.000 0.241 0.000 1.166 4 A HN 0.616 nan 8.150 nan 0.000 0.493 5 L N 2.961 124.348 121.223 0.274 0.000 2.313 5 L HA 0.761 5.101 4.340 -0.000 0.000 0.283 5 L C -1.036 175.925 176.870 0.153 0.000 1.013 5 L CA -0.196 54.754 54.840 0.183 0.000 0.816 5 L CB 0.890 43.030 42.059 0.134 0.000 1.236 5 L HN 0.565 nan 8.230 nan 0.000 0.419 6 I N 6.305 126.936 120.570 0.101 0.000 2.478 6 I HA 0.476 4.645 4.170 -0.000 0.000 0.287 6 I C -1.009 175.134 176.117 0.043 0.000 1.042 6 I CA -0.523 60.809 61.300 0.053 0.000 1.067 6 I CB 1.861 39.875 38.000 0.024 0.000 1.233 6 I HN 0.366 nan 8.210 nan 0.000 0.431 7 I N 4.989 125.552 120.570 -0.013 0.000 2.582 7 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 7 I C -0.158 175.948 176.117 -0.019 0.000 1.066 7 I CA -0.621 60.670 61.300 -0.014 0.000 1.053 7 I CB 2.067 40.011 38.000 -0.092 0.000 1.241 7 I HN 0.606 nan 8.210 nan 0.000 0.421 8 E N 4.023 124.239 120.200 0.026 0.000 2.267 8 E HA 0.250 4.600 4.350 -0.000 0.000 0.258 8 E C 0.584 177.193 176.600 0.015 0.000 1.074 8 E CA -0.571 55.844 56.400 0.024 0.000 0.915 8 E CB 0.364 30.106 29.700 0.070 0.000 1.186 8 E HN 0.587 nan 8.360 nan 0.000 0.439 9 N N 0.202 118.910 118.700 0.013 0.000 2.223 9 N HA -0.271 4.469 4.740 -0.000 0.000 0.185 9 N C 1.322 176.843 175.510 0.020 0.000 1.016 9 N CA 1.664 54.719 53.050 0.009 0.000 0.863 9 N CB -0.390 38.100 38.487 0.005 0.000 0.983 9 N HN 0.468 nan 8.380 nan 0.000 0.429 10 S N -1.382 114.340 115.700 0.036 0.000 2.442 10 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 10 S C 1.298 175.915 174.600 0.028 0.000 1.007 10 S CA 0.702 58.924 58.200 0.037 0.000 0.965 10 S CB -0.124 63.106 63.200 0.049 0.000 0.773 10 S HN 0.342 nan 8.310 nan 0.000 0.504 11 Q N -0.352 119.462 119.800 0.024 0.000 2.139 11 Q HA 0.511 4.851 4.340 -0.000 0.000 0.219 11 Q C 1.642 177.621 176.000 -0.034 0.000 0.805 11 Q CA 0.535 56.339 55.803 0.001 0.000 1.024 11 Q CB 0.273 29.030 28.738 0.032 0.000 1.163 11 Q HN 0.573 nan 8.270 nan 0.000 0.485 12 A N 1.185 123.994 122.820 -0.019 0.000 1.948 12 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 12 A C 2.121 179.695 177.584 -0.017 0.000 1.177 12 A CA 1.914 53.933 52.037 -0.029 0.000 0.636 12 A CB -0.344 18.648 19.000 -0.014 0.000 0.815 12 A HN 0.334 nan 8.150 nan 0.000 0.449 13 A N -0.792 122.028 122.820 0.000 0.000 2.172 13 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 13 A C 1.841 179.434 177.584 0.015 0.000 1.154 13 A CA 1.405 53.454 52.037 0.020 0.000 0.701 13 A CB -0.264 18.756 19.000 0.033 0.000 0.789 13 A HN 0.564 nan 8.150 nan 0.000 0.465 14 K N -0.383 119.999 120.400 -0.031 0.000 2.358 14 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 14 K C 1.347 177.891 176.600 -0.093 0.000 1.025 14 K CA 0.061 56.315 56.287 -0.055 0.000 1.104 14 K CB 0.014 32.424 32.500 -0.150 0.000 0.855 14 K HN 0.456 nan 8.250 nan 0.000 0.531 15 N N 2.308 120.962 118.700 -0.078 0.000 2.104 15 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 15 N C 1.632 177.169 175.510 0.046 0.000 1.024 15 N CA 1.562 54.575 53.050 -0.062 0.000 0.853 15 N CB 0.107 38.560 38.487 -0.055 0.000 1.008 15 N HN 0.181 nan 8.380 nan 0.000 0.424 16 A N 0.969 123.837 122.820 0.079 0.000 1.865 16 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 16 A C 2.614 180.271 177.584 0.122 0.000 1.191 16 A CA 1.738 53.851 52.037 0.128 0.000 0.623 16 A CB -0.992 18.068 19.000 0.101 0.000 0.826 16 A HN 0.186 nan 8.150 nan 0.000 0.444 17 V N -0.322 119.652 119.914 0.099 0.000 2.407 17 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 17 V C 2.562 178.742 176.094 0.144 0.000 1.055 17 V CA 1.992 64.365 62.300 0.121 0.000 1.049 17 V CB -0.609 31.311 31.823 0.161 0.000 0.662 17 V HN 0.388 nan 8.190 nan 0.000 0.455 18 V N -0.506 119.468 119.914 0.099 0.000 2.379 18 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 18 V C 2.336 178.548 176.094 0.197 0.000 1.044 18 V CA 2.250 64.624 62.300 0.124 0.000 1.036 18 V CB -0.895 30.865 31.823 -0.104 0.000 0.664 18 V HN 0.696 nan 8.190 nan 0.000 0.453 19 H N 0.200 119.303 119.070 0.055 0.000 2.353 19 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 19 H C 2.448 177.809 175.328 0.055 0.000 1.090 19 H CA 1.919 57.997 56.048 0.050 0.000 1.327 19 H CB 0.279 30.073 29.762 0.054 0.000 1.383 19 H HN 0.568 nan 8.280 nan 0.000 0.508 20 E N 0.423 120.593 120.200 -0.049 0.000 2.058 20 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 20 E C 2.328 178.923 176.600 -0.008 0.000 0.997 20 E CA 1.037 57.379 56.400 -0.096 0.000 0.801 20 E CB -0.155 29.541 29.700 -0.007 0.000 0.746 20 E HN 0.541 nan 8.360 nan 0.000 0.450 21 A N 0.875 123.762 122.820 0.112 0.000 1.972 21 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 21 A C 2.085 179.835 177.584 0.277 0.000 1.169 21 A CA 1.215 53.386 52.037 0.222 0.000 0.635 21 A CB -0.493 18.700 19.000 0.323 0.000 0.810 21 A HN 0.386 nan 8.150 nan 0.000 0.446 22 L N 0.313 121.622 121.223 0.143 0.000 2.068 22 L HA -0.070 4.270 4.340 -0.000 0.000 0.204 22 L C 2.719 179.520 176.870 -0.115 0.000 1.076 22 L CA 2.894 57.641 54.840 -0.156 0.000 0.753 22 L CB -1.102 40.829 42.059 -0.212 0.000 0.910 22 L HN 0.540 nan 8.230 nan 0.000 0.439 23 T N -4.866 109.606 114.554 -0.136 0.000 2.821 23 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 23 T C 1.777 176.437 174.700 -0.068 0.000 1.046 23 T CA 1.631 63.642 62.100 -0.148 0.000 1.139 23 T CB -1.172 67.531 68.868 -0.275 0.000 0.871 23 T HN 0.311 nan 8.240 nan 0.000 0.454 24 T N 1.517 116.053 114.554 -0.031 0.000 2.803 24 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 24 T C 1.996 176.728 174.700 0.053 0.000 1.052 24 T CA 1.243 63.351 62.100 0.012 0.000 1.136 24 T CB -0.414 68.477 68.868 0.039 0.000 0.864 24 T HN 0.275 nan 8.240 nan 0.000 0.467 25 V N 0.520 120.493 119.914 0.099 0.000 2.795 25 V HA 0.179 4.298 4.120 -0.000 0.000 0.243 25 V C 2.655 178.832 176.094 0.137 0.000 1.069 25 V CA 1.054 63.446 62.300 0.153 0.000 1.089 25 V CB -0.624 31.372 31.823 0.289 0.000 0.756 25 V HN 0.458 nan 8.190 nan 0.000 0.471 26 A N -0.026 122.840 122.820 0.076 0.000 1.854 26 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 26 A C 2.101 179.726 177.584 0.069 0.000 1.192 26 A CA 1.663 53.741 52.037 0.067 0.000 0.611 26 A CB -0.435 18.480 19.000 -0.143 0.000 0.832 26 A HN 0.556 nan 8.150 nan 0.000 0.442 27 E N -0.391 119.806 120.200 -0.005 0.000 2.038 27 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 27 E C -0.688 175.888 176.600 -0.040 0.000 1.000 27 E CA 1.552 57.929 56.400 -0.037 0.000 0.803 27 E CB -0.971 28.695 29.700 -0.057 0.000 0.750 27 E HN 0.446 nan 8.360 nan 0.000 0.448 28 P HA -0.122 nan 4.420 nan 0.000 0.226 28 P C 0.740 178.020 177.300 -0.034 0.000 1.146 28 P CA 1.057 64.145 63.100 -0.019 0.000 0.773 28 P CB 0.062 31.764 31.700 0.005 0.000 0.772 29 L N -2.687 118.511 121.223 -0.043 0.000 2.607 29 L HA 0.291 4.631 4.340 -0.000 0.000 0.228 29 L C 1.490 178.159 176.870 -0.336 0.000 1.123 29 L CA 0.553 55.328 54.840 -0.108 0.000 0.890 29 L CB -0.617 41.466 42.059 0.039 0.000 1.103 29 L HN 0.111 nan 8.230 nan 0.000 0.468 30 G N -0.835 107.812 108.800 -0.256 0.000 2.176 30 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 30 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 30 G C 0.257 174.982 174.900 -0.292 0.000 0.979 30 G CA -0.255 44.690 45.100 -0.258 0.000 0.641 30 G HN 0.389 nan 8.290 nan 0.000 0.530 31 H N -0.002 119.029 119.070 -0.065 0.000 2.508 31 H HA 0.650 5.206 4.556 -0.000 0.000 0.358 31 H C 0.038 175.301 175.328 -0.109 0.000 1.212 31 H CA 0.022 56.014 56.048 -0.094 0.000 1.356 31 H CB 1.120 30.770 29.762 -0.186 0.000 1.525 31 H HN 0.029 nan 8.280 nan 0.000 0.578 32 K N 0.763 121.193 120.400 0.050 0.000 2.221 32 K HA 0.390 4.710 4.320 -0.000 0.000 0.258 32 K C -0.996 175.514 176.600 -0.149 0.000 0.944 32 K CA -0.677 55.545 56.287 -0.109 0.000 0.823 32 K CB 1.900 34.328 32.500 -0.120 0.000 1.113 32 K HN 0.228 nan 8.250 nan 0.000 0.431 33 V N 4.328 124.069 119.914 -0.288 0.000 2.448 33 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 33 V C -1.043 174.872 176.094 -0.299 0.000 1.025 33 V CA -0.786 61.425 62.300 -0.148 0.000 0.859 33 V CB 0.770 32.578 31.823 -0.024 0.000 0.988 33 V HN 0.522 nan 8.190 nan 0.000 0.431 34 F N 3.142 123.142 119.950 0.084 0.000 2.375 34 F HA 0.449 4.976 4.527 -0.000 0.000 0.361 34 F C 0.459 176.284 175.800 0.042 0.000 1.117 34 F CA -0.640 57.381 58.000 0.034 0.000 1.037 34 F CB 1.227 40.281 39.000 0.089 0.000 1.192 34 F HN 0.396 nan 8.300 nan 0.000 0.452 35 N N 2.927 121.637 118.700 0.017 0.000 2.437 35 N HA 0.088 4.828 4.740 -0.000 0.000 0.243 35 N C -0.174 175.378 175.510 0.070 0.000 1.041 35 N CA -0.042 52.977 53.050 -0.052 0.000 0.940 35 N CB 0.253 38.486 38.487 -0.424 0.000 1.133 35 N HN 0.501 nan 8.380 nan 0.000 0.506 36 Y N 2.227 122.554 120.300 0.044 0.000 2.466 36 Y HA 0.270 4.820 4.550 -0.000 0.000 0.272 36 Y C 1.637 177.421 175.900 -0.194 0.000 1.169 36 Y CA 0.672 58.807 58.100 0.058 0.000 1.285 36 Y CB -0.045 38.466 38.460 0.085 0.000 1.078 36 Y HN 0.742 nan 8.280 nan 0.000 0.523 40 T N -2.176 112.455 114.554 0.128 0.000 2.843 40 T HA 0.733 5.083 4.350 -0.000 0.000 0.302 40 T C 0.735 175.462 174.700 0.045 0.000 1.232 40 T CA -0.244 61.903 62.100 0.078 0.000 1.009 40 T CB 1.854 70.772 68.868 0.084 0.000 1.254 40 T HN 0.244 nan 8.240 nan 0.000 0.504 41 A N 0.025 122.866 122.820 0.035 0.000 2.121 41 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 41 A C 1.542 179.142 177.584 0.027 0.000 1.154 41 A CA 1.198 53.249 52.037 0.024 0.000 0.679 41 A CB -0.803 18.211 19.000 0.025 0.000 0.795 41 A HN 0.836 nan 8.150 nan 0.000 0.458 42 E N 0.677 120.899 120.200 0.036 0.000 2.474 42 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 42 E C -0.615 176.010 176.600 0.041 0.000 1.039 42 E CA -0.214 56.207 56.400 0.035 0.000 0.881 42 E CB 0.010 29.730 29.700 0.034 0.000 0.970 42 E HN 0.439 nan 8.360 nan 0.000 0.486 43 D N 0.492 120.923 120.400 0.052 0.000 2.506 43 D HA -0.066 4.574 4.640 -0.000 0.000 0.234 43 D C 0.999 177.324 176.300 0.041 0.000 1.143 43 D CA 0.204 54.243 54.000 0.064 0.000 0.871 43 D CB 0.959 41.805 40.800 0.075 0.000 1.190 43 D HN -0.229 nan 8.370 nan 0.000 0.459 44 K N 0.611 121.037 120.400 0.043 0.000 2.305 44 K HA 0.171 4.491 4.320 -0.000 0.000 0.199 44 K C 0.901 177.512 176.600 0.018 0.000 1.047 44 K CA 0.620 56.922 56.287 0.026 0.000 0.976 44 K CB 0.321 32.836 32.500 0.025 0.000 0.765 44 K HN 0.535 nan 8.250 nan 0.000 0.474 45 A N 1.554 124.391 122.820 0.028 0.000 2.923 45 A HA 0.426 4.746 4.320 -0.000 0.000 0.306 45 A C 0.209 177.791 177.584 -0.003 0.000 1.542 45 A CA -0.213 51.831 52.037 0.012 0.000 1.225 45 A CB -0.151 18.869 19.000 0.032 0.000 1.147 45 A HN 0.190 nan 8.150 nan 0.000 0.542 46 S N 1.801 117.493 115.700 -0.013 0.000 2.565 46 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 46 S C -0.216 174.362 174.600 -0.038 0.000 1.326 46 S CA -0.244 57.943 58.200 -0.022 0.000 1.045 46 S CB 0.090 63.280 63.200 -0.017 0.000 0.918 46 S HN 0.544 nan 8.310 nan 0.000 0.505 47 L N 3.874 125.073 121.223 -0.040 0.000 2.346 47 L HA 0.527 4.867 4.340 -0.000 0.000 0.274 47 L C 0.514 177.357 176.870 -0.044 0.000 1.007 47 L CA -0.833 53.977 54.840 -0.050 0.000 0.818 47 L CB 2.319 44.349 42.059 -0.047 0.000 1.284 47 L HN 0.745 nan 8.230 nan 0.000 0.424 48 T N -2.709 111.800 114.554 -0.075 0.000 2.936 48 T HA 0.250 4.600 4.350 -0.000 0.000 0.282 48 T C 0.954 175.610 174.700 -0.074 0.000 1.003 48 T CA -0.507 61.533 62.100 -0.100 0.000 1.005 48 T CB 0.901 69.636 68.868 -0.223 0.000 1.097 48 T HN 0.553 nan 8.240 nan 0.000 0.532 49 Y N 0.445 120.729 120.300 -0.027 0.000 2.403 49 Y HA 0.250 4.800 4.550 -0.000 0.000 0.291 49 Y C 0.664 176.542 175.900 -0.037 0.000 1.143 49 Y CA -0.301 57.782 58.100 -0.027 0.000 1.257 49 Y CB -1.339 37.106 38.460 -0.025 0.000 0.984 49 Y HN 0.325 nan 8.280 nan 0.000 0.550 53 G N 1.441 110.235 108.800 -0.011 0.000 2.402 53 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.216 53 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.216 53 G C 1.461 176.325 174.900 -0.059 0.000 1.162 53 G CA 1.233 46.316 45.100 -0.028 0.000 0.777 53 G HN 0.206 nan 8.290 nan 0.000 0.539 54 L N 0.193 121.375 121.223 -0.069 0.000 2.046 54 L HA 0.085 4.425 4.340 -0.000 0.000 0.208 54 L C 2.492 179.304 176.870 -0.097 0.000 1.077 54 L CA 1.507 56.297 54.840 -0.083 0.000 0.747 54 L CB -0.665 41.340 42.059 -0.091 0.000 0.896 54 L HN 0.183 nan 8.230 nan 0.000 0.432 55 L N -0.007 121.151 121.223 -0.107 0.000 2.046 55 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 55 L C 2.521 179.314 176.870 -0.128 0.000 1.077 55 L CA 2.018 56.780 54.840 -0.131 0.000 0.747 55 L CB -1.242 40.736 42.059 -0.136 0.000 0.896 55 L HN 0.299 nan 8.230 nan 0.000 0.432 56 A N -0.508 122.249 122.820 -0.105 0.000 1.908 56 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 56 A C 2.349 179.880 177.584 -0.087 0.000 1.181 56 A CA 1.690 53.668 52.037 -0.098 0.000 0.627 56 A CB -1.578 17.375 19.000 -0.078 0.000 0.818 56 A HN 0.526 nan 8.150 nan 0.000 0.445 57 G N -0.295 108.456 108.800 -0.082 0.000 2.422 57 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 57 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 57 G C 1.525 176.398 174.900 -0.046 0.000 1.146 57 G CA 1.052 46.109 45.100 -0.072 0.000 0.769 57 G HN 0.482 nan 8.290 nan 0.000 0.547 58 I N 0.299 120.841 120.570 -0.048 0.000 2.163 58 I HA -0.113 4.057 4.170 -0.000 0.000 0.240 58 I C 2.683 178.842 176.117 0.071 0.000 1.081 58 I CA 0.779 62.076 61.300 -0.004 0.000 1.353 58 I CB -0.165 37.794 38.000 -0.068 0.000 1.054 58 I HN 0.123 nan 8.210 nan 0.000 0.407 59 L N -0.078 121.151 121.223 0.009 0.000 2.093 59 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 59 L C 2.453 179.327 176.870 0.006 0.000 1.085 59 L CA 1.213 56.066 54.840 0.021 0.000 0.755 59 L CB -0.503 41.471 42.059 -0.142 0.000 0.904 59 L HN 0.259 nan 8.230 nan 0.000 0.435 60 L N -0.555 120.660 121.223 -0.015 0.000 2.068 60 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 60 L C 2.363 179.238 176.870 0.009 0.000 1.076 60 L CA 0.931 55.767 54.840 -0.006 0.000 0.753 60 L CB -0.511 41.535 42.059 -0.022 0.000 0.910 60 L HN 0.303 nan 8.230 nan 0.000 0.439 61 N N -0.313 118.392 118.700 0.009 0.000 2.309 61 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 61 N C 1.963 177.491 175.510 0.031 0.000 1.018 61 N CA 1.646 54.706 53.050 0.017 0.000 0.876 61 N CB -0.010 38.481 38.487 0.007 0.000 0.972 61 N HN 0.369 nan 8.380 nan 0.000 0.434 62 S N -0.845 114.886 115.700 0.052 0.000 2.496 62 S HA 0.176 4.646 4.470 -0.000 0.000 0.224 62 S C 1.535 176.116 174.600 -0.031 0.000 0.996 62 S CA 0.782 59.011 58.200 0.048 0.000 0.927 62 S CB 0.319 63.615 63.200 0.160 0.000 0.774 62 S HN 0.377 nan 8.310 nan 0.000 0.524 63 G N 0.748 109.531 108.800 -0.030 0.000 2.175 63 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 63 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 63 G C 0.944 175.778 174.900 -0.111 0.000 0.982 63 G CA 0.133 45.202 45.100 -0.051 0.000 0.641 63 G HN 1.188 nan 8.290 nan 0.000 0.527 64 A N -0.637 122.087 122.820 -0.159 0.000 2.067 64 A HA 0.636 4.956 4.320 -0.000 0.000 0.219 64 A C 1.483 178.927 177.584 -0.233 0.000 1.158 64 A CA 2.171 54.046 52.037 -0.270 0.000 0.661 64 A CB -0.118 18.706 19.000 -0.293 0.000 0.801 64 A HN 2.258 nan 8.150 nan 0.000 0.452 65 A N -1.295 121.462 122.820 -0.106 0.000 2.515 65 A HA 0.574 4.894 4.320 -0.000 0.000 0.298 65 A C -0.382 177.222 177.584 0.034 0.000 1.059 65 A CA -0.344 51.671 52.037 -0.037 0.000 0.698 65 A CB 0.871 19.867 19.000 -0.007 0.000 1.289 65 A HN 0.045 nan 8.150 nan 0.000 0.404 66 D N -0.182 120.280 120.400 0.104 0.000 2.355 66 D HA 0.206 4.846 4.640 -0.000 0.000 0.206 66 D C -0.757 175.688 176.300 0.242 0.000 1.010 66 D CA 1.393 55.481 54.000 0.148 0.000 0.875 66 D CB 0.495 41.391 40.800 0.160 0.000 0.966 66 D HN 0.359 nan 8.370 nan 0.000 0.512 67 F N 0.534 120.528 119.950 0.073 0.000 2.628 67 F HA 0.338 4.865 4.527 -0.000 0.000 0.309 67 F C -1.428 174.437 175.800 0.109 0.000 1.108 67 F CA -0.858 57.213 58.000 0.119 0.000 0.971 67 F CB 1.807 40.895 39.000 0.147 0.000 1.279 67 F HN -0.433 nan 8.300 nan 0.000 0.441 68 V N 5.222 125.063 119.914 -0.120 0.000 2.604 68 V HA 0.599 4.719 4.120 -0.000 0.000 0.305 68 V C -1.053 175.117 176.094 0.125 0.000 1.043 68 V CA -0.850 61.471 62.300 0.034 0.000 0.888 68 V CB 1.893 33.681 31.823 -0.058 0.000 0.995 68 V HN 0.541 nan 8.190 nan 0.000 0.429 69 V N 4.079 124.147 119.914 0.257 0.000 2.378 69 V HA 0.687 4.807 4.120 -0.000 0.000 0.288 69 V C 0.131 176.368 176.094 0.239 0.000 1.016 69 V CA 0.091 62.582 62.300 0.318 0.000 0.840 69 V CB 1.533 33.591 31.823 0.391 0.000 0.994 69 V HN 1.036 nan 8.190 nan 0.000 0.431 70 T N 2.769 117.456 114.554 0.221 0.000 2.590 70 T HA 0.939 5.289 4.350 -0.000 0.000 0.282 70 T C -0.255 174.597 174.700 0.252 0.000 0.989 70 T CA 0.217 62.446 62.100 0.214 0.000 1.091 70 T CB 1.799 70.730 68.868 0.104 0.000 1.460 70 T HN 1.400 nan 8.240 nan 0.000 0.499 74 T N -1.662 112.813 114.554 -0.131 0.000 2.959 74 T HA 0.518 4.868 4.350 -0.000 0.000 0.254 74 T C 1.334 175.925 174.700 -0.183 0.000 1.003 74 T CA 1.339 63.357 62.100 -0.138 0.000 0.950 74 T CB 1.409 70.207 68.868 -0.116 0.000 1.090 74 T HN 2.049 nan 8.240 nan 0.000 0.503 81 A N 0.631 123.482 122.820 0.053 0.000 1.930 81 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 81 A C 2.272 179.850 177.584 -0.010 0.000 1.175 81 A CA 2.103 54.171 52.037 0.051 0.000 0.627 81 A CB -0.455 18.614 19.000 0.115 0.000 0.815 81 A HN 0.416 nan 8.150 nan 0.000 0.443 82 A N 0.166 122.972 122.820 -0.023 0.000 1.898 82 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 82 A C 1.808 179.335 177.584 -0.094 0.000 1.181 82 A CA 1.452 53.453 52.037 -0.060 0.000 0.620 82 A CB -0.536 18.428 19.000 -0.060 0.000 0.819 82 A HN 0.527 nan 8.150 nan 0.000 0.442 83 N N 0.368 119.019 118.700 -0.082 0.000 2.550 83 N HA 0.087 4.827 4.740 -0.000 0.000 0.186 83 N C 0.783 176.227 175.510 -0.109 0.000 1.110 83 N CA 0.757 53.740 53.050 -0.111 0.000 0.912 83 N CB -0.289 38.161 38.487 -0.062 0.000 0.968 83 N HN 0.538 nan 8.380 nan 0.000 0.448 87 G N 0.026 108.716 108.800 -0.184 0.000 2.244 87 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.274 87 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.274 87 G C -0.046 174.724 174.900 -0.218 0.000 1.002 87 G CA 0.531 45.560 45.100 -0.118 0.000 0.740 87 G HN 0.647 nan 8.290 nan 0.000 0.516 88 V N -0.006 119.624 119.914 -0.474 0.000 2.398 88 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 88 V C -0.339 175.343 176.094 -0.687 0.000 1.026 88 V CA -0.647 61.430 62.300 -0.371 0.000 0.868 88 V CB 1.394 33.078 31.823 -0.231 0.000 0.982 88 V HN 0.197 nan 8.190 nan 0.000 0.443 89 F N 3.493 123.447 119.950 0.008 0.000 2.552 89 F HA 0.403 4.930 4.527 -0.000 0.000 0.369 89 F C 0.112 175.981 175.800 0.115 0.000 1.112 89 F CA -0.362 57.673 58.000 0.058 0.000 1.129 89 F CB 1.304 40.340 39.000 0.059 0.000 1.360 89 F HN 0.464 nan 8.300 nan 0.000 0.473 90 C N 3.085 122.470 119.300 0.142 0.000 2.255 90 C HA 0.826 5.286 4.460 -0.000 0.000 0.326 90 C C 0.865 175.834 174.990 -0.034 0.000 1.258 90 C CA -0.271 58.764 59.018 0.029 0.000 1.676 90 C CB -0.793 26.916 27.740 -0.052 0.000 2.314 90 C HN 0.950 nan 8.230 nan 0.000 0.509 91 G N 4.712 113.319 108.800 -0.320 0.000 2.448 91 G HA2 0.518 4.478 3.960 -0.000 0.000 0.285 91 G HA3 0.518 4.478 3.960 -0.000 0.000 0.285 91 G C -1.027 173.653 174.900 -0.367 0.000 1.176 91 G CA -0.493 44.290 45.100 -0.529 0.000 0.852 91 G HN 0.831 nan 8.290 nan 0.000 0.530 92 L N 2.254 123.332 121.223 -0.242 0.000 2.265 92 L HA 0.603 4.943 4.340 -0.000 0.000 0.289 92 L C -0.518 176.242 176.870 -0.184 0.000 1.033 92 L CA -0.409 54.323 54.840 -0.180 0.000 0.814 92 L CB 1.494 43.481 42.059 -0.120 0.000 1.203 92 L HN 0.201 nan 8.230 nan 0.000 0.423 93 V N 6.869 126.675 119.914 -0.180 0.000 2.448 93 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 93 V C 0.469 176.510 176.094 -0.089 0.000 1.025 93 V CA -0.441 61.778 62.300 -0.136 0.000 0.859 93 V CB 1.661 33.394 31.823 -0.149 0.000 0.988 93 V HN 0.722 nan 8.190 nan 0.000 0.431 94 I N 2.382 122.916 120.570 -0.060 0.000 3.345 94 I HA 0.217 4.387 4.170 -0.000 0.000 0.258 94 I C 0.677 176.775 176.117 -0.031 0.000 1.134 94 I CA 0.680 61.955 61.300 -0.043 0.000 1.457 94 I CB -0.154 37.825 38.000 -0.034 0.000 1.425 94 I HN 0.801 nan 8.210 nan 0.000 0.461 95 D N 0.729 121.114 120.400 -0.026 0.000 2.467 95 D HA 0.309 4.949 4.640 -0.000 0.000 0.245 95 D C -2.392 173.897 176.300 -0.018 0.000 1.038 95 D CA -1.913 52.073 54.000 -0.024 0.000 1.038 95 D CB 1.026 41.815 40.800 -0.018 0.000 1.278 95 D HN -0.214 nan 8.370 nan 0.000 0.564 96 P HA -0.052 nan 4.420 nan 0.000 0.219 96 P C 1.056 178.374 177.300 0.029 0.000 1.150 96 P CA 1.420 64.514 63.100 -0.011 0.000 0.814 96 P CB 0.060 31.741 31.700 -0.033 0.000 0.787 97 T N -0.623 113.940 114.554 0.015 0.000 2.788 97 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 97 T C 1.293 176.048 174.700 0.091 0.000 1.044 97 T CA 1.468 63.596 62.100 0.047 0.000 1.139 97 T CB -0.966 67.904 68.868 0.004 0.000 0.867 97 T HN 0.123 nan 8.240 nan 0.000 0.454 98 D N 1.528 121.959 120.400 0.051 0.000 2.106 98 D HA -0.085 4.555 4.640 -0.000 0.000 0.191 98 D C 2.375 178.730 176.300 0.092 0.000 0.997 98 D CA 1.488 55.520 54.000 0.052 0.000 0.834 98 D CB -0.545 40.262 40.800 0.011 0.000 0.956 98 D HN 0.410 nan 8.370 nan 0.000 0.448 99 A N 0.159 123.027 122.820 0.080 0.000 1.933 99 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 99 A C 2.115 179.790 177.584 0.151 0.000 1.175 99 A CA 1.104 53.205 52.037 0.107 0.000 0.628 99 A CB -0.901 18.121 19.000 0.036 0.000 0.814 99 A HN 0.261 nan 8.150 nan 0.000 0.444 100 F N 0.663 120.604 119.950 -0.015 0.000 2.075 100 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 100 F C 1.907 177.677 175.800 -0.051 0.000 1.113 100 F CA 1.714 59.682 58.000 -0.054 0.000 1.218 100 F CB -0.485 38.446 39.000 -0.115 0.000 0.984 100 F HN 0.131 nan 8.300 nan 0.000 0.472 101 L N -0.859 120.275 121.223 -0.148 0.000 2.079 101 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 101 L C 2.484 179.291 176.870 -0.106 0.000 1.081 101 L CA 1.528 56.240 54.840 -0.214 0.000 0.752 101 L CB -0.930 41.106 42.059 -0.038 0.000 0.896 101 L HN 0.271 nan 8.230 nan 0.000 0.433 102 F N 0.946 120.826 119.950 -0.117 0.000 2.102 102 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 102 F C 2.224 177.977 175.800 -0.079 0.000 1.105 102 F CA 1.616 59.581 58.000 -0.059 0.000 1.239 102 F CB -0.685 38.315 39.000 -0.000 0.000 0.991 102 F HN -0.038 nan 8.300 nan 0.000 0.474 103 G N -0.624 108.080 108.800 -0.159 0.000 2.422 103 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 103 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 103 G C 1.435 176.150 174.900 -0.309 0.000 1.140 103 G CA 0.593 45.535 45.100 -0.263 0.000 0.775 103 G HN 0.351 nan 8.290 nan 0.000 0.545 104 Q N -0.348 119.226 119.800 -0.377 0.000 2.302 104 Q HA 0.236 4.575 4.340 -0.000 0.000 0.202 104 Q C 2.481 178.355 176.000 -0.210 0.000 0.936 104 Q CA 0.543 56.151 55.803 -0.326 0.000 0.886 104 Q CB 0.294 28.733 28.738 -0.499 0.000 0.986 104 Q HN 0.595 nan 8.270 nan 0.000 0.487 105 I N -0.705 119.739 120.570 -0.210 0.000 3.300 105 I HA -0.029 4.141 4.170 -0.000 0.000 0.279 105 I C 0.944 176.957 176.117 -0.173 0.000 1.172 105 I CA 0.451 61.670 61.300 -0.135 0.000 1.431 105 I CB 0.170 38.129 38.000 -0.069 0.000 1.240 105 I HN 0.076 nan 8.210 nan 0.000 0.453 106 N N 0.031 118.572 118.700 -0.266 0.000 2.415 106 N HA -0.080 4.660 4.740 -0.000 0.000 0.174 106 N C 0.016 175.256 175.510 -0.451 0.000 1.048 106 N CA 0.233 53.091 53.050 -0.321 0.000 0.895 106 N CB 0.262 38.586 38.487 -0.272 0.000 1.036 106 N HN 0.062 nan 8.380 nan 0.000 0.449 107 D N 0.427 120.498 120.400 -0.549 0.000 2.686 107 D HA -0.129 4.511 4.640 -0.000 0.000 0.235 107 D C 0.260 176.346 176.300 -0.356 0.000 1.160 107 D CA 0.803 54.561 54.000 -0.404 0.000 0.645 107 D CB -1.236 39.432 40.800 -0.220 0.000 1.039 107 D HN 0.371 nan 8.370 nan 0.000 0.423 108 G N 0.362 108.782 108.800 -0.633 0.000 2.651 108 G HA2 0.297 4.257 3.960 -0.000 0.000 0.260 108 G HA3 0.297 4.257 3.960 -0.000 0.000 0.260 108 G C 1.021 176.027 174.900 0.176 0.000 1.216 108 G CA 0.035 45.089 45.100 -0.077 0.000 0.913 108 G HN 0.385 nan 8.290 nan 0.000 0.535 109 N N -1.463 117.326 118.700 0.148 0.000 2.177 109 N HA 0.438 5.178 4.740 -0.000 0.000 0.218 109 N C -0.038 175.057 175.510 -0.693 0.000 1.182 109 N CA 0.267 53.242 53.050 -0.125 0.000 0.882 109 N CB 0.935 39.449 38.487 0.044 0.000 1.052 109 N HN 0.684 nan 8.380 nan 0.000 0.519 110 A N 0.442 122.951 122.820 -0.518 0.000 2.606 110 A HA 0.752 5.072 4.320 -0.000 0.000 0.293 110 A C -1.344 176.079 177.584 -0.268 0.000 1.082 110 A CA -0.970 50.728 52.037 -0.566 0.000 0.685 110 A CB 1.144 19.999 19.000 -0.243 0.000 1.284 110 A HN 0.336 nan 8.150 nan 0.000 0.408 111 I N -1.452 119.037 120.570 -0.134 0.000 2.730 111 I HA 0.874 5.044 4.170 -0.000 0.000 0.298 111 I C -0.394 175.710 176.117 -0.023 0.000 1.089 111 I CA -0.530 60.714 61.300 -0.094 0.000 1.041 111 I CB 2.119 40.138 38.000 0.032 0.000 1.235 111 I HN 0.598 nan 8.210 nan 0.000 0.423 115 Y N -0.642 119.520 120.300 -0.229 0.000 2.481 115 Y HA 0.296 4.846 4.550 -0.000 0.000 0.247 115 Y C 1.849 177.458 175.900 -0.484 0.000 1.151 115 Y CA 0.272 57.954 58.100 -0.696 0.000 1.238 115 Y CB 0.769 38.866 38.460 -0.605 0.000 1.179 115 Y HN 0.238 nan 8.280 nan 0.000 0.524 116 S N -1.050 114.632 115.700 -0.030 0.000 3.249 116 S HA 0.080 4.550 4.470 -0.000 0.000 0.237 116 S C 0.493 175.170 174.600 0.129 0.000 1.007 116 S CA -0.480 57.768 58.200 0.080 0.000 0.811 116 S CB 0.290 63.512 63.200 0.037 0.000 0.832 116 S HN 0.098 nan 8.310 nan 0.000 0.573 117 K N 1.805 122.240 120.400 0.058 0.000 2.419 117 K HA 0.264 4.584 4.320 -0.000 0.000 0.282 117 K C 0.802 177.456 176.600 0.091 0.000 1.056 117 K CA 0.956 57.273 56.287 0.050 0.000 1.035 117 K CB -0.205 32.297 32.500 0.003 0.000 0.921 117 K HN 0.493 nan 8.250 nan 0.000 0.472 118 G N 3.999 112.852 108.800 0.089 0.000 2.155 118 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 118 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 118 G C -0.251 174.732 174.900 0.138 0.000 0.983 118 G CA 0.201 45.350 45.100 0.082 0.000 0.676 118 G HN 0.626 nan 8.290 nan 0.000 0.528 119 F N 1.945 121.915 119.950 0.034 0.000 2.300 119 F HA 0.599 5.126 4.527 -0.000 0.000 0.364 119 F C 0.920 176.769 175.800 0.082 0.000 1.090 119 F CA 0.257 58.299 58.000 0.070 0.000 1.200 119 F CB 0.384 39.444 39.000 0.101 0.000 1.493 119 F HN 0.214 nan 8.300 nan 0.000 0.518 120 G N 2.344 111.130 108.800 -0.023 0.000 3.356 120 G HA2 0.093 4.053 3.960 -0.000 0.000 0.178 120 G HA3 0.093 4.053 3.960 -0.000 0.000 0.178 120 G C -1.228 173.704 174.900 0.052 0.000 1.130 120 G CA -0.581 44.546 45.100 0.044 0.000 0.800 120 G HN 0.243 nan 8.290 nan 0.000 0.669 121 W N 1.215 122.460 121.300 -0.092 0.000 2.443 121 W HA 0.357 5.017 4.660 -0.000 0.000 0.335 121 W C 1.214 177.648 176.519 -0.142 0.000 1.382 121 W CA 0.938 58.226 57.345 -0.094 0.000 1.305 121 W CB -0.577 28.849 29.460 -0.057 0.000 1.283 121 W HN 1.262 nan 8.180 nan 0.000 0.567 122 A N 2.617 125.444 122.820 0.011 0.000 2.899 122 A HA -0.202 4.118 4.320 -0.000 0.000 0.257 122 A C 1.740 179.230 177.584 -0.156 0.000 1.335 122 A CA 1.468 53.459 52.037 -0.078 0.000 0.924 122 A CB -1.903 17.079 19.000 -0.029 0.000 1.105 122 A HN 1.301 nan 8.150 nan 0.000 0.765 123 A N 0.323 122.944 122.820 -0.333 0.000 2.024 123 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 123 A C 1.860 179.206 177.584 -0.396 0.000 1.164 123 A CA 1.960 53.647 52.037 -0.584 0.000 0.643 123 A CB -0.407 17.639 19.000 -1.591 0.000 0.806 123 A HN 1.271 nan 8.150 nan 0.000 0.451 124 E N 0.797 120.846 120.200 -0.251 0.000 2.268 124 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 124 E C 1.726 178.316 176.600 -0.017 0.000 0.995 124 E CA 0.996 57.386 56.400 -0.016 0.000 0.836 124 E CB -0.598 29.138 29.700 0.060 0.000 0.763 124 E HN 0.649 nan 8.360 nan 0.000 0.491 125 L N 0.722 121.909 121.223 -0.060 0.000 2.072 125 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 125 L C 2.576 179.413 176.870 -0.056 0.000 1.079 125 L CA 1.466 56.280 54.840 -0.044 0.000 0.752 125 L CB -0.633 41.397 42.059 -0.048 0.000 0.906 125 L HN 0.186 nan 8.230 nan 0.000 0.436 126 N N 0.475 119.129 118.700 -0.076 0.000 2.244 126 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 126 N C 1.884 177.319 175.510 -0.126 0.000 1.016 126 N CA 1.032 54.033 53.050 -0.080 0.000 0.866 126 N CB -0.052 38.394 38.487 -0.069 0.000 0.980 126 N HN 0.197 nan 8.380 nan 0.000 0.430 127 L N 0.135 121.280 121.223 -0.130 0.000 2.017 127 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 127 L C 2.431 178.945 176.870 -0.593 0.000 1.073 127 L CA 1.391 56.027 54.840 -0.341 0.000 0.745 127 L CB -0.577 41.429 42.059 -0.088 0.000 0.894 127 L HN 0.394 nan 8.230 nan 0.000 0.432 128 Q N -0.329 119.366 119.800 -0.175 0.000 2.084 128 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 128 Q C 1.848 177.837 176.000 -0.018 0.000 0.978 128 Q CA 1.515 57.325 55.803 0.012 0.000 0.844 128 Q CB -0.087 28.699 28.738 0.081 0.000 0.898 128 Q HN 0.487 nan 8.270 nan 0.000 0.426 129 D N -0.002 120.359 120.400 -0.065 0.000 2.104 129 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 129 D C 1.972 178.236 176.300 -0.061 0.000 0.994 129 D CA 0.944 54.917 54.000 -0.045 0.000 0.830 129 D CB -0.206 40.563 40.800 -0.052 0.000 0.959 129 D HN 0.039 nan 8.370 nan 0.000 0.452 130 V N 0.765 120.590 119.914 -0.148 0.000 2.295 130 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 130 V C 2.159 178.197 176.094 -0.094 0.000 1.049 130 V CA 1.405 63.617 62.300 -0.147 0.000 1.024 130 V CB -0.635 31.058 31.823 -0.218 0.000 0.648 130 V HN 0.158 nan 8.190 nan 0.000 0.447 131 Y N 0.630 120.922 120.300 -0.014 0.000 2.224 131 Y HA -0.153 4.396 4.550 -0.000 0.000 0.289 131 Y C 2.618 178.487 175.900 -0.052 0.000 1.146 131 Y CA 0.946 59.019 58.100 -0.044 0.000 1.182 131 Y CB -0.860 37.746 38.460 0.244 0.000 0.983 131 Y HN 0.176 nan 8.280 nan 0.000 0.524 132 R N 0.062 120.664 120.500 0.171 0.000 2.120 132 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 132 R C 1.938 178.278 176.300 0.065 0.000 1.123 132 R CA 1.048 57.223 56.100 0.126 0.000 0.975 132 R CB -0.064 30.291 30.300 0.092 0.000 0.866 132 R HN 0.188 nan 8.270 nan 0.000 0.446 133 K N 0.428 120.839 120.400 0.019 0.000 2.228 133 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 133 K C 1.990 178.580 176.600 -0.017 0.000 1.051 133 K CA 0.808 57.124 56.287 0.049 0.000 0.960 133 K CB 0.104 32.652 32.500 0.079 0.000 0.743 133 K HN 0.235 nan 8.250 nan 0.000 0.458 134 L N -1.000 120.078 121.223 -0.241 0.000 2.253 134 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 134 L C 1.219 177.850 176.870 -0.398 0.000 1.078 134 L CA 0.550 55.104 54.840 -0.476 0.000 0.805 134 L CB -0.060 41.348 42.059 -1.085 0.000 0.963 134 L HN -0.047 nan 8.230 nan 0.000 0.459 135 F N -1.215 118.715 119.950 -0.033 0.000 2.664 135 F HA 0.220 4.747 4.527 -0.000 0.000 0.303 135 F C 0.341 176.231 175.800 0.149 0.000 1.092 135 F CA -0.765 57.196 58.000 -0.065 0.000 1.305 135 F CB -0.110 38.791 39.000 -0.164 0.000 1.054 135 F HN -0.104 nan 8.300 nan 0.000 0.565 136 D N 0.282 120.823 120.400 0.235 0.000 2.471 136 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 136 D C 0.191 176.576 176.300 0.142 0.000 1.116 136 D CA 0.433 54.549 54.000 0.193 0.000 0.853 136 D CB 1.148 42.038 40.800 0.151 0.000 1.123 136 D HN 0.327 nan 8.370 nan 0.000 0.540 137 G N 2.792 111.671 108.800 0.133 0.000 2.541 137 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 137 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 137 G C -0.763 174.193 174.900 0.093 0.000 1.286 137 G CA -0.983 44.181 45.100 0.106 0.000 0.894 137 G HN 0.452 nan 8.290 nan 0.000 0.575 138 E N 0.494 120.738 120.200 0.074 0.000 2.289 138 E HA 0.392 4.742 4.350 -0.000 0.000 0.278 138 E C 0.809 177.424 176.600 0.026 0.000 1.032 138 E CA -0.157 56.275 56.400 0.052 0.000 0.854 138 E CB 0.743 30.469 29.700 0.043 0.000 1.046 138 E HN 0.470 nan 8.360 nan 0.000 0.409 139 R N 0.739 121.244 120.500 0.008 0.000 2.674 139 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 139 R C 0.841 177.109 176.300 -0.053 0.000 1.016 139 R CA -0.254 55.822 56.100 -0.040 0.000 1.062 139 R CB 1.010 31.288 30.300 -0.036 0.000 1.142 139 R HN 0.771 nan 8.270 nan 0.000 0.517 140 G N 0.448 109.187 108.800 -0.101 0.000 2.168 140 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.263 140 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.263 140 G C 0.652 175.510 174.900 -0.069 0.000 0.977 140 G CA 0.335 45.375 45.100 -0.100 0.000 0.659 140 G HN 0.513 nan 8.290 nan 0.000 0.533 141 L N 0.596 121.787 121.223 -0.053 0.000 2.456 141 L HA 0.292 4.632 4.340 -0.000 0.000 0.224 141 L C 1.807 178.670 176.870 -0.013 0.000 1.148 141 L CA 0.734 55.563 54.840 -0.019 0.000 0.825 141 L CB -0.935 41.130 42.059 0.010 0.000 0.937 141 L HN 1.195 nan 8.230 nan 0.000 0.450 142 G N -0.289 108.490 108.800 -0.035 0.000 2.755 142 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.686 142 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.686 142 G C -1.213 173.735 174.900 0.081 0.000 1.427 142 G CA -0.255 44.842 45.100 -0.005 0.000 0.873 142 G HN 0.192 nan 8.290 nan 0.000 0.580 143 Y N 2.433 122.697 120.300 -0.061 0.000 2.393 143 Y HA 0.523 5.073 4.550 -0.000 0.000 0.320 143 Y C -2.204 173.700 175.900 0.006 0.000 1.241 143 Y CA -0.776 57.319 58.100 -0.007 0.000 1.122 143 Y CB 1.194 39.656 38.460 0.004 0.000 1.322 143 Y HN 0.713 nan 8.280 nan 0.000 0.441 144 P HA 0.148 nan 4.420 nan 0.000 0.335 144 P C 1.012 178.123 177.300 -0.315 0.000 1.416 144 P CA 1.369 63.951 63.100 -0.865 0.000 0.828 144 P CB -0.056 31.309 31.700 -0.558 0.000 1.966 145 R N -0.234 120.132 120.500 -0.222 0.000 2.126 145 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 145 R C 2.436 178.679 176.300 -0.094 0.000 1.128 145 R CA 3.081 59.120 56.100 -0.103 0.000 0.895 145 R CB -2.170 28.084 30.300 -0.077 0.000 0.817 145 R HN 0.720 nan 8.270 nan 0.000 0.435 146 E N 0.725 120.871 120.200 -0.090 0.000 2.225 146 E HA 0.081 4.431 4.350 -0.000 0.000 0.202 146 E C 1.758 178.329 176.600 -0.049 0.000 0.987 146 E CA 0.436 56.792 56.400 -0.073 0.000 1.010 146 E CB -0.455 29.201 29.700 -0.073 0.000 1.464 146 E HN 0.733 nan 8.360 nan 0.000 0.508 147 R N 1.213 121.687 120.500 -0.043 0.000 3.345 147 R HA 0.326 4.666 4.340 -0.000 0.000 0.211 147 R C 1.498 177.782 176.300 -0.026 0.000 1.921 147 R CA 0.645 56.728 56.100 -0.028 0.000 1.609 147 R CB -0.847 29.442 30.300 -0.018 0.000 1.039 147 R HN 0.330 nan 8.270 nan 0.000 0.537 148 A N 0.568 123.369 122.820 -0.031 0.000 2.016 148 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 148 A C 1.917 179.486 177.584 -0.025 0.000 1.162 148 A CA 0.593 52.614 52.037 -0.025 0.000 0.662 148 A CB -0.044 18.941 19.000 -0.025 0.000 0.812 148 A HN 0.324 nan 8.150 nan 0.000 0.450 149 E N 0.196 120.382 120.200 -0.024 0.000 2.112 149 E HA 0.063 4.412 4.350 -0.000 0.000 0.190 149 E C 0.876 177.461 176.600 -0.024 0.000 0.979 149 E CA 0.102 56.489 56.400 -0.022 0.000 0.814 149 E CB -0.224 29.465 29.700 -0.019 0.000 0.762 149 E HN 0.653 nan 8.360 nan 0.000 0.460 153 K N 0.781 121.155 120.400 -0.043 0.000 2.025 153 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 153 K C 1.322 177.897 176.600 -0.042 0.000 1.049 153 K CA 1.538 57.803 56.287 -0.037 0.000 0.933 153 K CB -0.124 32.360 32.500 -0.026 0.000 0.714 153 K HN 0.118 nan 8.250 nan 0.000 0.438 154 N N 1.038 119.712 118.700 -0.043 0.000 2.223 154 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 154 N C 1.641 177.110 175.510 -0.069 0.000 1.016 154 N CA 1.005 54.029 53.050 -0.044 0.000 0.863 154 N CB -0.057 38.408 38.487 -0.036 0.000 0.983 154 N HN 0.192 nan 8.380 nan 0.000 0.429 155 R N -0.117 120.325 120.500 -0.095 0.000 2.075 155 R HA -0.018 4.321 4.340 -0.000 0.000 0.232 155 R C 2.212 178.421 176.300 -0.152 0.000 1.126 155 R CA 1.259 57.266 56.100 -0.155 0.000 0.963 155 R CB -0.541 29.652 30.300 -0.178 0.000 0.858 155 R HN 0.220 nan 8.270 nan 0.000 0.435 156 G N 1.078 109.817 108.800 -0.100 0.000 2.408 156 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 156 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 156 G C 1.455 176.326 174.900 -0.048 0.000 1.150 156 G CA 0.376 45.432 45.100 -0.073 0.000 0.776 156 G HN 0.156 nan 8.290 nan 0.000 0.542 157 I N 0.038 120.584 120.570 -0.041 0.000 2.315 157 I HA -0.081 4.088 4.170 -0.000 0.000 0.248 157 I C 2.513 178.625 176.117 -0.009 0.000 1.117 157 I CA 0.399 61.688 61.300 -0.019 0.000 1.404 157 I CB -0.131 37.860 38.000 -0.016 0.000 1.071 157 I HN 0.170 nan 8.210 nan 0.000 0.419 158 L N 1.089 122.295 121.223 -0.028 0.000 2.017 158 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 158 L C 2.569 179.467 176.870 0.047 0.000 1.073 158 L CA 1.782 56.623 54.840 0.001 0.000 0.745 158 L CB -0.675 41.357 42.059 -0.045 0.000 0.894 158 L HN 0.074 nan 8.230 nan 0.000 0.432 159 R N -0.387 120.100 120.500 -0.022 0.000 2.120 159 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 159 R C 2.130 178.492 176.300 0.103 0.000 1.123 159 R CA 1.610 57.758 56.100 0.080 0.000 0.975 159 R CB -0.310 29.980 30.300 -0.016 0.000 0.866 159 R HN 0.578 nan 8.270 nan 0.000 0.446 160 E N 0.522 120.751 120.200 0.048 0.000 2.072 160 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 160 E C 1.976 178.604 176.600 0.048 0.000 0.982 160 E CA 0.713 57.138 56.400 0.041 0.000 0.803 160 E CB -0.077 29.636 29.700 0.021 0.000 0.755 160 E HN 0.094 nan 8.360 nan 0.000 0.453 161 L N 1.963 123.216 121.223 0.051 0.000 2.012 161 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 161 L C 2.242 179.149 176.870 0.061 0.000 1.073 161 L CA 1.957 56.826 54.840 0.049 0.000 0.748 161 L CB -0.320 41.768 42.059 0.049 0.000 0.891 161 L HN -0.107 nan 8.230 nan 0.000 0.431 162 K N -0.985 119.476 120.400 0.101 0.000 2.148 162 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 162 K C 1.735 178.368 176.600 0.056 0.000 1.050 162 K CA 1.449 57.793 56.287 0.095 0.000 0.942 162 K CB -0.123 32.481 32.500 0.174 0.000 0.724 162 K HN 0.370 nan 8.250 nan 0.000 0.446 163 D N 0.245 120.686 120.400 0.069 0.000 2.178 163 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 163 D C 1.584 177.897 176.300 0.023 0.000 0.980 163 D CA 1.265 55.291 54.000 0.043 0.000 0.842 163 D CB 0.021 40.848 40.800 0.046 0.000 0.948 163 D HN 0.369 nan 8.370 nan 0.000 0.472 164 A N -0.097 122.738 122.820 0.024 0.000 1.975 164 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 164 A C 2.272 179.860 177.584 0.008 0.000 1.170 164 A CA 1.432 53.477 52.037 0.014 0.000 0.656 164 A CB -0.226 18.783 19.000 0.016 0.000 0.821 164 A HN 0.194 nan 8.150 nan 0.000 0.449 165 S N -1.263 114.442 115.700 0.009 0.000 2.362 165 S HA -0.044 4.426 4.470 -0.000 0.000 0.221 165 S C 0.777 175.371 174.600 -0.011 0.000 1.032 165 S CA 0.804 59.004 58.200 0.000 0.000 0.973 165 S CB -0.457 62.744 63.200 0.002 0.000 0.849 165 S HN 0.559 nan 8.310 nan 0.000 0.465 166 C N 3.450 122.740 119.300 -0.016 0.000 2.388 166 C HA 0.594 5.054 4.460 -0.000 0.000 0.362 166 C C 0.671 175.645 174.990 -0.027 0.000 1.266 166 C CA -1.087 57.912 59.018 -0.031 0.000 2.028 166 C CB 0.080 27.788 27.740 -0.053 0.000 2.440 166 C HN 0.537 nan 8.230 nan 0.000 0.547 167 R N 2.108 122.588 120.500 -0.033 0.000 2.637 167 R HA 0.228 4.568 4.340 -0.000 0.000 0.269 167 R C 0.582 176.859 176.300 -0.038 0.000 1.089 167 R CA -0.239 55.841 56.100 -0.033 0.000 1.177 167 R CB 0.510 30.787 30.300 -0.038 0.000 1.091 167 R HN 0.804 nan 8.270 nan 0.000 0.540 171 T N -0.288 114.191 114.554 -0.125 0.000 2.746 171 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 171 T C 1.728 176.350 174.700 -0.129 0.000 1.039 171 T CA 1.990 64.017 62.100 -0.121 0.000 1.142 171 T CB -0.204 68.619 68.868 -0.076 0.000 0.866 171 T HN 0.165 nan 8.240 nan 0.000 0.444 172 V N 1.632 121.480 119.914 -0.110 0.000 2.343 172 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 172 V C 2.483 178.503 176.094 -0.124 0.000 1.051 172 V CA 1.427 63.669 62.300 -0.098 0.000 1.036 172 V CB -0.693 31.082 31.823 -0.080 0.000 0.654 172 V HN 0.452 nan 8.190 nan 0.000 0.451 173 L N -0.522 120.599 121.223 -0.168 0.000 2.127 173 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 173 L C 2.477 179.173 176.870 -0.289 0.000 1.089 173 L CA 1.670 56.389 54.840 -0.202 0.000 0.757 173 L CB -0.510 41.402 42.059 -0.245 0.000 0.899 173 L HN 0.342 nan 8.230 nan 0.000 0.434 174 K N -0.990 119.182 120.400 -0.380 0.000 2.262 174 K HA -0.045 4.275 4.320 -0.000 0.000 0.200 174 K C 2.030 178.572 176.600 -0.098 0.000 1.049 174 K CA 1.431 57.542 56.287 -0.293 0.000 0.979 174 K CB 0.061 32.383 32.500 -0.296 0.000 0.773 174 K HN 0.388 nan 8.250 nan 0.000 0.474 175 T N -1.789 112.708 114.554 -0.094 0.000 3.051 175 T HA 0.083 4.433 4.350 -0.000 0.000 0.255 175 T C 0.983 175.659 174.700 -0.039 0.000 1.085 175 T CA -0.289 61.778 62.100 -0.054 0.000 1.109 175 T CB -0.073 68.762 68.868 -0.055 0.000 0.921 175 T HN -0.067 nan 8.240 nan 0.000 0.488 176 V N 2.855 122.742 119.914 -0.044 0.000 3.139 176 V HA 0.115 4.235 4.120 -0.000 0.000 0.307 176 V C 0.409 176.489 176.094 -0.023 0.000 1.095 176 V CA -0.514 61.764 62.300 -0.037 0.000 1.160 176 V CB 0.656 32.452 31.823 -0.045 0.000 1.003 176 V HN 0.602 nan 8.190 nan 0.000 0.489 177 D N 4.204 124.586 120.400 -0.029 0.000 2.472 177 D HA -0.037 4.603 4.640 -0.000 0.000 0.248 177 D C 0.762 177.049 176.300 -0.021 0.000 1.174 177 D CA -0.027 53.958 54.000 -0.026 0.000 0.883 177 D CB 1.123 41.901 40.800 -0.036 0.000 1.149 177 D HN 0.625 nan 8.370 nan 0.000 0.488 178 Q N 2.971 122.767 119.800 -0.006 0.000 2.297 178 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 178 Q C 0.929 176.916 176.000 -0.022 0.000 0.962 178 Q CA 0.856 56.662 55.803 0.004 0.000 0.879 178 Q CB 0.203 28.956 28.738 0.024 0.000 0.947 178 Q HN 0.614 nan 8.270 nan 0.000 0.462 179 D N 0.515 120.897 120.400 -0.031 0.000 2.162 179 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 179 D C 1.971 178.237 176.300 -0.057 0.000 0.967 179 D CA 0.336 54.311 54.000 -0.042 0.000 0.840 179 D CB -0.047 40.730 40.800 -0.039 0.000 0.972 179 D HN 0.123 nan 8.370 nan 0.000 0.482 180 L N 0.727 121.915 121.223 -0.058 0.000 2.083 180 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 180 L C 2.050 178.868 176.870 -0.087 0.000 1.083 180 L CA 1.216 56.010 54.840 -0.075 0.000 0.752 180 L CB -0.476 41.537 42.059 -0.076 0.000 0.899 180 L HN -0.009 nan 8.230 nan 0.000 0.433 181 L N -0.323 120.856 121.223 -0.073 0.000 2.027 181 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 181 L C 2.664 179.457 176.870 -0.128 0.000 1.074 181 L CA 1.692 56.480 54.840 -0.087 0.000 0.745 181 L CB -0.679 41.362 42.059 -0.031 0.000 0.898 181 L HN 0.225 nan 8.230 nan 0.000 0.433 182 R N -0.451 119.987 120.500 -0.103 0.000 2.105 182 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 182 R C 2.204 178.419 176.300 -0.141 0.000 1.135 182 R CA 1.325 57.352 56.100 -0.121 0.000 0.967 182 R CB -0.672 29.578 30.300 -0.083 0.000 0.861 182 R HN 0.544 nan 8.270 nan 0.000 0.442 183 A N 1.073 123.822 122.820 -0.118 0.000 1.929 183 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 183 A C 2.331 179.831 177.584 -0.140 0.000 1.176 183 A CA 1.359 53.331 52.037 -0.109 0.000 0.628 183 A CB -0.450 18.499 19.000 -0.086 0.000 0.816 183 A HN 0.374 nan 8.150 nan 0.000 0.444 184 A N 0.374 123.093 122.820 -0.169 0.000 2.019 184 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 184 A C 1.879 179.288 177.584 -0.292 0.000 1.164 184 A CA 1.431 53.354 52.037 -0.191 0.000 0.644 184 A CB -0.626 18.265 19.000 -0.182 0.000 0.805 184 A HN 1.040 nan 8.150 nan 0.000 0.449 185 I N -4.991 115.313 120.570 -0.443 0.000 4.025 185 I HA 0.510 4.680 4.170 -0.000 0.000 0.336 185 I C 1.493 177.290 176.117 -0.535 0.000 1.390 185 I CA 0.547 61.311 61.300 -0.893 0.000 1.099 185 I CB 0.315 37.420 38.000 -1.492 0.000 1.049 185 I HN 0.065 nan 8.210 nan 0.000 0.394 186 A N 1.518 124.195 122.820 -0.238 0.000 2.239 186 A HA 0.344 4.664 4.320 -0.000 0.000 0.209 186 A C 1.534 179.127 177.584 0.015 0.000 1.171 186 A CA 0.489 52.473 52.037 -0.088 0.000 0.768 186 A CB -1.108 17.852 19.000 -0.065 0.000 0.790 186 A HN 0.553 nan 8.150 nan 0.000 0.478 187 G N 0.382 109.214 108.800 0.053 0.000 2.414 187 G HA2 0.213 4.173 3.960 -0.000 0.000 0.236 187 G HA3 0.213 4.173 3.960 -0.000 0.000 0.236 187 G C 0.721 175.751 174.900 0.217 0.000 1.293 187 G CA 0.346 45.543 45.100 0.161 0.000 0.869 187 G HN 0.662 nan 8.290 nan 0.000 0.556 188 E N 1.000 121.326 120.200 0.211 0.000 2.268 188 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 188 E C 1.036 177.726 176.600 0.150 0.000 0.995 188 E CA 0.737 57.231 56.400 0.157 0.000 0.836 188 E CB 0.061 29.823 29.700 0.104 0.000 0.763 188 E HN 0.366 nan 8.360 nan 0.000 0.491 189 K N -0.029 120.483 120.400 0.186 0.000 2.358 189 K HA 0.090 4.410 4.320 -0.000 0.000 0.197 189 K C 1.194 177.864 176.600 0.117 0.000 1.025 189 K CA -0.236 56.114 56.287 0.105 0.000 1.104 189 K CB -0.042 32.485 32.500 0.046 0.000 0.855 189 K HN 0.138 nan 8.250 nan 0.000 0.531 190 F N 2.604 122.617 119.950 0.104 0.000 2.043 190 F HA -0.300 4.227 4.527 -0.000 0.000 0.297 190 F C 2.142 178.047 175.800 0.175 0.000 1.121 190 F CA 2.088 60.175 58.000 0.144 0.000 1.199 190 F CB -0.269 38.812 39.000 0.134 0.000 0.968 190 F HN 0.050 nan 8.300 nan 0.000 0.478 191 A N -0.161 122.819 122.820 0.266 0.000 1.908 191 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 191 A C 2.260 179.979 177.584 0.226 0.000 1.181 191 A CA 1.890 54.161 52.037 0.390 0.000 0.627 191 A CB -1.163 18.147 19.000 0.518 0.000 0.818 191 A HN 0.657 nan 8.150 nan 0.000 0.445 192 E N -0.286 119.985 120.200 0.118 0.000 2.153 192 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 192 E C 1.824 178.426 176.600 0.003 0.000 0.988 192 E CA 1.060 57.498 56.400 0.064 0.000 0.811 192 E CB -0.151 29.574 29.700 0.042 0.000 0.746 192 E HN 0.655 nan 8.360 nan 0.000 0.466 193 L N -0.413 120.753 121.223 -0.096 0.000 2.249 193 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 193 L C 2.226 178.984 176.870 -0.188 0.000 1.090 193 L CA 0.264 55.010 54.840 -0.157 0.000 0.802 193 L CB -0.241 41.522 42.059 -0.493 0.000 0.947 193 L HN 0.173 nan 8.230 nan 0.000 0.453 194 F N 0.025 119.695 119.950 -0.467 0.000 2.104 194 F HA -0.128 4.399 4.527 -0.000 0.000 0.288 194 F C 2.387 177.919 175.800 -0.446 0.000 1.107 194 F CA 1.207 58.838 58.000 -0.615 0.000 1.208 194 F CB -0.493 37.681 39.000 -1.378 0.000 1.033 194 F HN -0.127 nan 8.300 nan 0.000 0.478 195 Y N 0.657 120.872 120.300 -0.142 0.000 2.193 195 Y HA -0.137 4.412 4.550 -0.000 0.000 0.285 195 Y C -0.509 175.257 175.900 -0.223 0.000 1.166 195 Y CA 1.585 59.582 58.100 -0.170 0.000 1.181 195 Y CB -2.531 35.958 38.460 0.049 0.000 0.976 195 Y HN 0.172 nan 8.280 nan 0.000 0.520 196 P HA -0.051 nan 4.420 nan 0.000 0.229 196 P C 0.718 177.940 177.300 -0.129 0.000 1.160 196 P CA 1.368 64.437 63.100 -0.052 0.000 0.777 196 P CB 0.219 31.913 31.700 -0.010 0.000 0.814 197 N N -1.952 116.593 118.700 -0.260 0.000 2.250 197 N HA 0.008 4.748 4.740 -0.000 0.000 0.190 197 N C 0.082 175.369 175.510 -0.371 0.000 1.116 197 N CA -0.017 52.857 53.050 -0.293 0.000 0.881 197 N CB -0.147 38.108 38.487 -0.387 0.000 1.006 197 N HN 0.108 nan 8.380 nan 0.000 0.491 198 C N 2.470 121.435 119.300 -0.558 0.000 2.651 198 C HA 0.146 4.606 4.460 -0.000 0.000 0.410 198 C C 1.552 176.385 174.990 -0.262 0.000 1.372 198 C CA -0.068 58.597 59.018 -0.589 0.000 1.707 198 C CB -0.496 26.675 27.740 -0.948 0.000 2.501 198 C HN 0.308 nan 8.230 nan 0.000 0.598 199 K N 2.457 122.755 120.400 -0.170 0.000 2.367 199 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 199 K C 0.115 176.692 176.600 -0.039 0.000 1.027 199 K CA 0.188 56.426 56.287 -0.081 0.000 1.075 199 K CB 0.202 32.668 32.500 -0.055 0.000 0.845 199 K HN 0.664 nan 8.250 nan 0.000 0.529 200 D N 1.460 121.843 120.400 -0.029 0.000 2.472 200 D HA 0.046 4.686 4.640 -0.000 0.000 0.234 200 D C -0.025 176.312 176.300 0.061 0.000 1.088 200 D CA -0.151 53.864 54.000 0.024 0.000 0.882 200 D CB 1.022 41.849 40.800 0.044 0.000 1.037 200 D HN -0.073 nan 8.370 nan 0.000 0.520 201 D N 2.640 123.075 120.400 0.057 0.000 2.182 201 D HA -0.154 4.485 4.640 -0.000 0.000 0.201 201 D C 1.777 178.149 176.300 0.120 0.000 0.986 201 D CA 0.934 54.984 54.000 0.085 0.000 0.847 201 D CB 0.188 41.024 40.800 0.060 0.000 0.942 201 D HN 0.560 nan 8.370 nan 0.000 0.467 202 A N 0.691 123.573 122.820 0.103 0.000 1.902 202 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 202 A C 2.369 180.053 177.584 0.167 0.000 1.181 202 A CA 0.827 52.932 52.037 0.114 0.000 0.623 202 A CB -0.593 18.452 19.000 0.075 0.000 0.818 202 A HN 0.190 nan 8.150 nan 0.000 0.443 203 I N -0.528 120.146 120.570 0.173 0.000 2.286 203 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 203 I C 2.952 179.277 176.117 0.346 0.000 1.104 203 I CA 0.881 62.322 61.300 0.235 0.000 1.397 203 I CB -0.292 37.840 38.000 0.221 0.000 1.072 203 I HN 0.358 nan 8.210 nan 0.000 0.417 204 A N 1.107 124.144 122.820 0.361 0.000 1.902 204 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 204 A C 2.011 179.838 177.584 0.406 0.000 1.181 204 A CA 1.893 54.239 52.037 0.515 0.000 0.623 204 A CB -0.642 18.614 19.000 0.427 0.000 0.818 204 A HN 0.392 nan 8.150 nan 0.000 0.443 205 N N -1.562 117.295 118.700 0.261 0.000 2.244 205 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 205 N C 1.482 177.088 175.510 0.161 0.000 1.016 205 N CA 1.523 54.677 53.050 0.173 0.000 0.866 205 N CB -0.574 37.991 38.487 0.131 0.000 0.980 205 N HN 0.687 nan 8.380 nan 0.000 0.430 206 Y N 1.451 121.823 120.300 0.121 0.000 2.184 206 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 206 Y C 2.100 178.056 175.900 0.094 0.000 1.129 206 Y CA 1.180 59.331 58.100 0.085 0.000 1.144 206 Y CB -0.309 38.189 38.460 0.063 0.000 0.995 206 Y HN -0.060 nan 8.280 nan 0.000 0.513 207 L N -0.305 121.023 121.223 0.174 0.000 2.046 207 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 207 L C 2.514 179.428 176.870 0.074 0.000 1.077 207 L CA 1.530 56.440 54.840 0.116 0.000 0.747 207 L CB -0.527 41.674 42.059 0.236 0.000 0.896 207 L HN 0.154 nan 8.230 nan 0.000 0.432 208 R N -0.045 120.538 120.500 0.138 0.000 2.120 208 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 208 R C 2.550 178.815 176.300 -0.058 0.000 1.123 208 R CA 1.512 57.630 56.100 0.030 0.000 0.975 208 R CB -0.311 29.971 30.300 -0.030 0.000 0.866 208 R HN 0.426 nan 8.270 nan 0.000 0.446 209 S N 0.528 116.156 115.700 -0.120 0.000 2.474 209 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 209 S C 1.852 176.328 174.600 -0.207 0.000 0.997 209 S CA 0.670 58.767 58.200 -0.171 0.000 0.949 209 S CB -0.195 62.868 63.200 -0.229 0.000 0.766 209 S HN 0.263 nan 8.310 nan 0.000 0.517 210 L N 0.968 122.055 121.223 -0.228 0.000 2.291 210 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 210 L C 0.877 177.683 176.870 -0.106 0.000 1.120 210 L CA 0.363 55.088 54.840 -0.192 0.000 0.799 210 L CB -0.653 41.305 42.059 -0.169 0.000 0.925 210 L HN 0.293 nan 8.230 nan 0.000 0.446 211 D N 0.000 120.352 120.400 -0.080 0.000 6.856 211 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 211 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 211 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683