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 2rbd_1_B DATA FIRST_RESID 10 DATA SEQUENCE DEPLHYGEVF STWTYLSTNN GLINGYRSFI NHTGDEDLKN LIDEAIQAXQ DATA SEQUENCE DENHQLEELL RSNGVGLPPA PPDRPAARLD DIPVGARFND PEISATISXD DATA SEQUENCE VAKGLVTCSQ IIGQSIREDV ALXFSQFHXA KVQFGGKXLK LNKNKGWLIP DATA SEQUENCE PPLHSD 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.309 176.300 0.015 0.000 2.045 10 D CA 0.000 54.007 54.000 0.011 0.000 0.868 10 D CB 0.000 40.806 40.800 0.009 0.000 0.688 11 E N 1.831 122.042 120.200 0.017 0.000 2.331 11 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 11 E C -2.325 174.292 176.600 0.029 0.000 1.036 11 E CA -1.371 55.043 56.400 0.024 0.000 0.864 11 E CB 1.540 31.256 29.700 0.026 0.000 1.035 11 E HN 0.395 nan 8.360 nan 0.000 0.408 12 P HA 0.049 nan 4.420 nan 0.000 0.274 12 P C -0.480 176.853 177.300 0.054 0.000 1.231 12 P CA -0.229 62.900 63.100 0.047 0.000 0.790 12 P CB 0.686 32.423 31.700 0.061 0.000 0.951 13 L N 2.427 123.676 121.223 0.043 0.000 2.461 13 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 13 L C 1.450 178.379 176.870 0.099 0.000 1.197 13 L CA -0.281 54.570 54.840 0.019 0.000 0.836 13 L CB -0.326 41.730 42.059 -0.004 0.000 1.105 13 L HN 0.627 nan 8.230 nan 0.000 0.477 14 H N -0.229 118.896 119.070 0.092 0.000 2.499 14 H HA 0.169 4.725 4.556 -0.000 0.000 0.352 14 H C 0.374 175.833 175.328 0.219 0.000 1.237 14 H CA -0.652 55.477 56.048 0.133 0.000 1.343 14 H CB 0.401 30.206 29.762 0.072 0.000 1.578 14 H HN 0.368 nan 8.280 nan 0.000 0.577 15 Y N 1.214 121.669 120.300 0.259 0.000 2.207 15 Y HA -0.109 4.441 4.550 -0.000 0.000 0.287 15 Y C 2.708 178.735 175.900 0.213 0.000 1.156 15 Y CA 2.015 60.213 58.100 0.164 0.000 1.182 15 Y CB -0.896 37.616 38.460 0.087 0.000 0.979 15 Y HN 0.931 nan 8.280 nan 0.000 0.521 16 G N -0.715 108.418 108.800 0.555 0.000 2.402 16 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.216 16 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.216 16 G C 1.559 176.543 174.900 0.139 0.000 1.162 16 G CA 0.830 46.160 45.100 0.382 0.000 0.777 16 G HN 0.411 nan 8.290 nan 0.000 0.539 17 E N -0.066 120.001 120.200 -0.221 0.000 2.058 17 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 17 E C 2.747 179.313 176.600 -0.056 0.000 0.997 17 E CA 1.154 57.395 56.400 -0.264 0.000 0.801 17 E CB -0.162 29.258 29.700 -0.467 0.000 0.746 17 E HN 0.289 nan 8.360 nan 0.000 0.450 18 V N 0.940 120.857 119.914 0.006 0.000 2.261 18 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 18 V C 2.028 178.195 176.094 0.122 0.000 1.047 18 V CA 1.803 64.136 62.300 0.056 0.000 1.015 18 V CB -0.516 31.312 31.823 0.008 0.000 0.642 18 V HN 0.232 nan 8.190 nan 0.000 0.446 19 F N 1.992 121.945 119.950 0.005 0.000 2.102 19 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 19 F C 2.753 178.636 175.800 0.139 0.000 1.105 19 F CA 1.839 59.860 58.000 0.036 0.000 1.239 19 F CB -0.509 38.496 39.000 0.008 0.000 0.991 19 F HN 0.253 nan 8.300 nan 0.000 0.474 20 S N -0.946 114.798 115.700 0.073 0.000 2.368 20 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 20 S C 2.128 176.717 174.600 -0.018 0.000 1.029 20 S CA 1.510 59.691 58.200 -0.032 0.000 0.988 20 S CB -1.555 61.627 63.200 -0.030 0.000 0.838 20 S HN 0.587 nan 8.310 nan 0.000 0.462 21 T N -2.456 112.117 114.554 0.032 0.000 2.777 21 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 21 T C 1.450 176.272 174.700 0.204 0.000 1.040 21 T CA 0.973 63.174 62.100 0.169 0.000 1.141 21 T CB -1.031 67.948 68.868 0.184 0.000 0.868 21 T HN 0.645 nan 8.240 nan 0.000 0.444 22 W N 2.097 123.368 121.300 -0.048 0.000 2.358 22 W HA -0.101 4.559 4.660 -0.000 0.000 0.303 22 W C 2.263 178.703 176.519 -0.130 0.000 1.208 22 W CA 1.740 59.037 57.345 -0.079 0.000 1.274 22 W CB -0.405 28.990 29.460 -0.108 0.000 1.138 22 W HN 0.179 nan 8.180 nan 0.000 0.515 23 T N -0.419 114.179 114.554 0.074 0.000 2.821 23 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 23 T C 1.300 175.955 174.700 -0.076 0.000 1.046 23 T CA 1.641 63.685 62.100 -0.094 0.000 1.139 23 T CB -0.789 67.889 68.868 -0.316 0.000 0.871 23 T HN 0.298 nan 8.240 nan 0.000 0.454 24 Y N 1.565 121.818 120.300 -0.077 0.000 2.145 24 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 24 Y C 2.151 178.006 175.900 -0.075 0.000 1.145 24 Y CA 0.880 58.980 58.100 -0.001 0.000 1.148 24 Y CB -0.478 38.100 38.460 0.196 0.000 0.981 24 Y HN 0.079 nan 8.280 nan 0.000 0.507 25 L N -0.405 120.871 121.223 0.088 0.000 2.013 25 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 25 L C 2.665 179.352 176.870 -0.305 0.000 1.073 25 L CA 2.422 57.196 54.840 -0.110 0.000 0.753 25 L CB -1.506 40.472 42.059 -0.136 0.000 0.890 25 L HN 0.333 nan 8.230 nan 0.000 0.432 26 S N -1.779 113.652 115.700 -0.449 0.000 2.370 26 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 26 S C 1.909 176.304 174.600 -0.342 0.000 1.033 26 S CA 1.872 59.774 58.200 -0.497 0.000 1.011 26 S CB -0.498 62.284 63.200 -0.697 0.000 0.852 26 S HN 0.699 nan 8.310 nan 0.000 0.457 27 T N 2.513 116.881 114.554 -0.309 0.000 2.708 27 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 27 T C 1.771 176.254 174.700 -0.362 0.000 1.037 27 T CA 1.571 63.490 62.100 -0.301 0.000 1.146 27 T CB -0.660 68.033 68.868 -0.291 0.000 0.865 27 T HN 0.406 nan 8.240 nan 0.000 0.435 28 N N 1.591 120.041 118.700 -0.417 0.000 2.069 28 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 28 N C 1.811 177.115 175.510 -0.342 0.000 1.031 28 N CA 0.987 53.792 53.050 -0.408 0.000 0.852 28 N CB -0.609 37.657 38.487 -0.369 0.000 1.018 28 N HN 0.306 nan 8.380 nan 0.000 0.423 29 N N 0.255 118.777 118.700 -0.296 0.000 2.104 29 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 29 N C 1.793 177.149 175.510 -0.256 0.000 1.024 29 N CA 1.365 54.263 53.050 -0.253 0.000 0.853 29 N CB -0.846 37.499 38.487 -0.237 0.000 1.008 29 N HN 0.342 nan 8.380 nan 0.000 0.424 30 G N 1.139 109.778 108.800 -0.268 0.000 2.418 30 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 30 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 30 G C 1.678 176.383 174.900 -0.324 0.000 1.158 30 G CA 0.323 45.271 45.100 -0.254 0.000 0.771 30 G HN 0.233 nan 8.290 nan 0.000 0.545 31 L N -0.045 120.924 121.223 -0.423 0.000 2.109 31 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 31 L C 2.817 179.240 176.870 -0.744 0.000 1.086 31 L CA 0.412 54.840 54.840 -0.686 0.000 0.760 31 L CB -0.304 41.269 42.059 -0.811 0.000 0.910 31 L HN 0.194 nan 8.230 nan 0.000 0.437 32 I N 0.146 120.429 120.570 -0.478 0.000 2.163 32 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 32 I C 2.395 178.385 176.117 -0.212 0.000 1.085 32 I CA 1.431 62.552 61.300 -0.299 0.000 1.347 32 I CB -0.363 37.505 38.000 -0.220 0.000 1.044 32 I HN 0.345 nan 8.210 nan 0.000 0.408 33 N N 1.225 119.793 118.700 -0.219 0.000 2.084 33 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 33 N C 1.879 177.270 175.510 -0.199 0.000 1.030 33 N CA 1.936 54.883 53.050 -0.172 0.000 0.849 33 N CB -0.565 37.824 38.487 -0.163 0.000 1.012 33 N HN 0.309 nan 8.380 nan 0.000 0.423 34 G N -1.042 107.586 108.800 -0.288 0.000 2.418 34 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.217 34 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.217 34 G C 1.173 175.833 174.900 -0.401 0.000 1.158 34 G CA 0.764 45.613 45.100 -0.418 0.000 0.771 34 G HN 0.315 nan 8.290 nan 0.000 0.545 35 Y N 0.877 120.963 120.300 -0.357 0.000 2.242 35 Y HA 0.053 4.603 4.550 -0.000 0.000 0.291 35 Y C 2.942 178.807 175.900 -0.058 0.000 1.137 35 Y CA 0.519 58.529 58.100 -0.150 0.000 1.181 35 Y CB -0.678 37.757 38.460 -0.041 0.000 0.989 35 Y HN 0.130 nan 8.280 nan 0.000 0.527 36 R N -0.353 120.188 120.500 0.069 0.000 2.103 36 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 36 R C 2.387 178.722 176.300 0.058 0.000 1.142 36 R CA 1.777 57.904 56.100 0.046 0.000 0.960 36 R CB -0.394 29.904 30.300 -0.002 0.000 0.858 36 R HN 0.199 nan 8.270 nan 0.000 0.439 37 S N 0.442 116.140 115.700 -0.003 0.000 2.356 37 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 37 S C 1.622 176.363 174.600 0.235 0.000 1.032 37 S CA 1.086 59.323 58.200 0.062 0.000 1.005 37 S CB -0.302 62.853 63.200 -0.075 0.000 0.867 37 S HN 0.152 nan 8.310 nan 0.000 0.449 38 F N 1.757 121.722 119.950 0.024 0.000 2.154 38 F HA -0.058 4.469 4.527 -0.000 0.000 0.301 38 F C 2.083 177.929 175.800 0.076 0.000 1.087 38 F CA -0.122 57.868 58.000 -0.017 0.000 1.274 38 F CB -1.140 37.778 39.000 -0.137 0.000 1.009 38 F HN 0.149 nan 8.300 nan 0.000 0.485 39 I N 0.099 120.823 120.570 0.257 0.000 2.194 39 I HA -0.375 3.795 4.170 -0.000 0.000 0.246 39 I C 2.005 178.217 176.117 0.158 0.000 1.093 39 I CA 1.358 62.756 61.300 0.163 0.000 1.355 39 I CB -0.424 37.647 38.000 0.118 0.000 1.046 39 I HN 0.129 nan 8.210 nan 0.000 0.413 40 N N -0.354 118.457 118.700 0.185 0.000 2.396 40 N HA -0.135 4.605 4.740 -0.000 0.000 0.180 40 N C 1.520 177.088 175.510 0.096 0.000 1.028 40 N CA 1.033 54.157 53.050 0.124 0.000 0.893 40 N CB -0.301 38.245 38.487 0.098 0.000 0.967 40 N HN 0.537 nan 8.380 nan 0.000 0.440 41 H N -1.140 118.007 119.070 0.128 0.000 2.553 41 H HA 0.090 4.646 4.556 -0.000 0.000 0.265 41 H C 0.274 175.641 175.328 0.064 0.000 0.964 41 H CA 0.301 56.425 56.048 0.126 0.000 1.156 41 H CB 0.688 30.589 29.762 0.233 0.000 1.411 41 H HN -0.021 nan 8.280 nan 0.000 0.558 42 T N -0.505 114.140 114.554 0.152 0.000 2.875 42 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 42 T C 1.313 176.050 174.700 0.061 0.000 0.995 42 T CA -0.308 61.837 62.100 0.076 0.000 1.060 42 T CB 1.669 70.567 68.868 0.051 0.000 0.967 42 T HN 0.328 nan 8.240 nan 0.000 0.476 43 G N 2.686 111.517 108.800 0.051 0.000 2.486 43 G HA2 0.070 4.030 3.960 -0.000 0.000 0.210 43 G HA3 0.070 4.030 3.960 -0.000 0.000 0.210 43 G C 0.530 175.473 174.900 0.071 0.000 1.168 43 G CA -0.057 45.076 45.100 0.054 0.000 0.820 43 G HN 0.740 nan 8.290 nan 0.000 0.544 44 D N 0.747 121.210 120.400 0.106 0.000 2.371 44 D HA 0.064 4.703 4.640 -0.000 0.000 0.256 44 D C 0.664 177.023 176.300 0.099 0.000 1.193 44 D CA -0.154 53.926 54.000 0.134 0.000 0.881 44 D CB 0.988 41.950 40.800 0.270 0.000 1.143 44 D HN 0.071 nan 8.370 nan 0.000 0.473 45 E N 2.890 123.129 120.200 0.066 0.000 2.285 45 E HA -0.094 4.255 4.350 -0.000 0.000 0.194 45 E C 1.024 177.650 176.600 0.043 0.000 0.997 45 E CA 0.509 56.939 56.400 0.050 0.000 0.845 45 E CB 0.238 29.959 29.700 0.034 0.000 0.782 45 E HN 0.590 nan 8.360 nan 0.000 0.491 46 D N 0.764 121.185 120.400 0.035 0.000 2.117 46 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 46 D C 2.082 178.407 176.300 0.041 0.000 0.982 46 D CA 0.474 54.483 54.000 0.015 0.000 0.828 46 D CB -0.113 40.669 40.800 -0.030 0.000 0.967 46 D HN 0.122 nan 8.370 nan 0.000 0.464 47 L N 1.653 122.933 121.223 0.094 0.000 2.017 47 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 47 L C 2.036 178.952 176.870 0.076 0.000 1.073 47 L CA 1.800 56.712 54.840 0.119 0.000 0.745 47 L CB -0.582 41.601 42.059 0.206 0.000 0.894 47 L HN -0.190 nan 8.230 nan 0.000 0.432 48 K N -0.224 120.219 120.400 0.072 0.000 2.063 48 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 48 K C 1.893 178.533 176.600 0.067 0.000 1.048 48 K CA 1.709 58.035 56.287 0.065 0.000 0.928 48 K CB -0.343 32.194 32.500 0.061 0.000 0.713 48 K HN 0.466 nan 8.250 nan 0.000 0.442 49 N N 1.091 119.827 118.700 0.060 0.000 2.166 49 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 49 N C 1.990 177.555 175.510 0.092 0.000 1.019 49 N CA 0.885 53.972 53.050 0.062 0.000 0.856 49 N CB -0.251 38.262 38.487 0.044 0.000 0.993 49 N HN 0.209 nan 8.380 nan 0.000 0.426 50 L N 0.634 121.917 121.223 0.100 0.000 2.141 50 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 50 L C 2.064 179.095 176.870 0.268 0.000 1.094 50 L CA 0.652 55.603 54.840 0.185 0.000 0.763 50 L CB -0.280 41.824 42.059 0.075 0.000 0.908 50 L HN 0.101 nan 8.230 nan 0.000 0.437 51 I N -0.464 120.193 120.570 0.145 0.000 2.252 51 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 51 I C 2.046 178.234 176.117 0.118 0.000 1.102 51 I CA 1.043 62.404 61.300 0.101 0.000 1.385 51 I CB -0.456 37.568 38.000 0.039 0.000 1.064 51 I HN 0.241 nan 8.210 nan 0.000 0.414 52 D N 0.780 121.239 120.400 0.099 0.000 2.123 52 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 52 D C 2.026 178.361 176.300 0.058 0.000 0.992 52 D CA 1.334 55.377 54.000 0.072 0.000 0.833 52 D CB -0.204 40.631 40.800 0.058 0.000 0.954 52 D HN 0.434 nan 8.370 nan 0.000 0.455 53 E N 0.433 120.689 120.200 0.093 0.000 2.077 53 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 53 E C 1.977 178.539 176.600 -0.063 0.000 0.989 53 E CA 1.093 57.540 56.400 0.078 0.000 0.800 53 E CB 0.016 29.847 29.700 0.220 0.000 0.746 53 E HN 0.167 nan 8.360 nan 0.000 0.452 54 A N 1.025 123.770 122.820 -0.126 0.000 1.877 54 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 54 A C 2.169 179.655 177.584 -0.163 0.000 1.186 54 A CA 1.403 53.216 52.037 -0.374 0.000 0.620 54 A CB -0.641 18.224 19.000 -0.224 0.000 0.822 54 A HN 0.341 nan 8.150 nan 0.000 0.443 55 I N -0.368 120.189 120.570 -0.021 0.000 2.163 55 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 55 I C 2.836 178.899 176.117 -0.089 0.000 1.085 55 I CA 1.587 62.861 61.300 -0.043 0.000 1.347 55 I CB -0.427 37.580 38.000 0.011 0.000 1.044 55 I HN 0.430 nan 8.210 nan 0.000 0.408 56 Q N 0.809 120.568 119.800 -0.069 0.000 2.084 56 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 56 Q C 1.396 177.331 176.000 -0.107 0.000 0.978 56 Q CA 1.136 56.896 55.803 -0.072 0.000 0.844 56 Q CB -0.294 28.418 28.738 -0.044 0.000 0.898 56 Q HN 0.556 nan 8.270 nan 0.000 0.426 60 D N 1.964 122.304 120.400 -0.100 0.000 2.097 60 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 60 D C 1.364 177.624 176.300 -0.067 0.000 0.989 60 D CA 1.443 55.399 54.000 -0.073 0.000 0.827 60 D CB 0.096 40.845 40.800 -0.085 0.000 0.966 60 D HN 0.319 nan 8.370 nan 0.000 0.456 61 E N 0.428 120.499 120.200 -0.216 0.000 2.085 61 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 61 E C 1.788 178.332 176.600 -0.094 0.000 0.994 61 E CA 0.712 56.893 56.400 -0.364 0.000 0.801 61 E CB -0.060 29.140 29.700 -0.833 0.000 0.743 61 E HN 0.186 nan 8.360 nan 0.000 0.453 62 N N 0.229 118.879 118.700 -0.083 0.000 2.223 62 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 62 N C 1.623 177.146 175.510 0.021 0.000 1.016 62 N CA 1.034 54.065 53.050 -0.033 0.000 0.863 62 N CB -0.429 38.015 38.487 -0.072 0.000 0.983 62 N HN 0.282 nan 8.380 nan 0.000 0.429 63 H N 0.951 119.997 119.070 -0.040 0.000 2.352 63 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 63 H C 1.825 177.158 175.328 0.008 0.000 1.097 63 H CA 1.877 57.914 56.048 -0.018 0.000 1.311 63 H CB 0.149 29.898 29.762 -0.021 0.000 1.377 63 H HN 0.299 nan 8.280 nan 0.000 0.504 64 Q N -0.351 119.515 119.800 0.110 0.000 2.079 64 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 64 Q C 2.481 178.505 176.000 0.040 0.000 0.974 64 Q CA 1.526 57.376 55.803 0.080 0.000 0.840 64 Q CB 0.053 28.890 28.738 0.164 0.000 0.898 64 Q HN 0.467 nan 8.270 nan 0.000 0.430 65 L N 0.433 121.700 121.223 0.073 0.000 2.072 65 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 65 L C 2.170 179.054 176.870 0.022 0.000 1.079 65 L CA 1.102 55.990 54.840 0.080 0.000 0.752 65 L CB -0.280 41.858 42.059 0.131 0.000 0.906 65 L HN 0.209 nan 8.230 nan 0.000 0.436 66 E N -0.146 120.038 120.200 -0.028 0.000 2.077 66 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 66 E C 2.033 178.590 176.600 -0.071 0.000 0.989 66 E CA 1.228 57.594 56.400 -0.057 0.000 0.800 66 E CB 0.028 29.675 29.700 -0.087 0.000 0.746 66 E HN 0.315 nan 8.360 nan 0.000 0.452 67 E N 1.114 121.242 120.200 -0.120 0.000 2.077 67 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 67 E C 1.933 178.509 176.600 -0.041 0.000 0.989 67 E CA 0.668 57.004 56.400 -0.107 0.000 0.800 67 E CB -0.232 29.375 29.700 -0.155 0.000 0.746 67 E HN 0.165 nan 8.360 nan 0.000 0.452 68 L N 0.042 121.256 121.223 -0.015 0.000 2.017 68 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 68 L C 2.221 179.104 176.870 0.023 0.000 1.073 68 L CA 1.710 56.556 54.840 0.010 0.000 0.745 68 L CB -0.504 41.573 42.059 0.030 0.000 0.894 68 L HN 0.263 nan 8.230 nan 0.000 0.432 69 L N -0.901 120.344 121.223 0.036 0.000 2.027 69 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 69 L C 2.819 179.712 176.870 0.039 0.000 1.074 69 L CA 1.502 56.376 54.840 0.057 0.000 0.745 69 L CB -0.533 41.584 42.059 0.096 0.000 0.898 69 L HN 0.271 nan 8.230 nan 0.000 0.433 70 R N -0.160 120.350 120.500 0.018 0.000 2.081 70 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 70 R C 2.351 178.655 176.300 0.007 0.000 1.131 70 R CA 1.694 57.799 56.100 0.009 0.000 0.960 70 R CB -0.087 30.206 30.300 -0.013 0.000 0.856 70 R HN 0.206 nan 8.270 nan 0.000 0.436 71 S N 0.510 116.211 115.700 0.001 0.000 2.474 71 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 71 S C 0.873 175.479 174.600 0.010 0.000 0.997 71 S CA 0.742 58.944 58.200 0.002 0.000 0.949 71 S CB -0.049 63.150 63.200 -0.002 0.000 0.766 71 S HN 0.411 nan 8.310 nan 0.000 0.517 72 N N 0.194 118.903 118.700 0.016 0.000 2.204 72 N HA 0.175 4.915 4.740 -0.000 0.000 0.219 72 N C 0.755 176.278 175.510 0.021 0.000 1.151 72 N CA 0.472 53.533 53.050 0.020 0.000 0.867 72 N CB 1.084 39.585 38.487 0.023 0.000 1.043 72 N HN 0.429 nan 8.380 nan 0.000 0.516 73 G N 1.018 109.830 108.800 0.020 0.000 2.176 73 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.252 73 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.252 73 G C -0.181 174.731 174.900 0.020 0.000 1.024 73 G CA 0.026 45.137 45.100 0.018 0.000 0.755 73 G HN 0.153 nan 8.290 nan 0.000 0.507 74 V N 0.358 120.294 119.914 0.036 0.000 2.435 74 V HA 0.749 4.869 4.120 -0.000 0.000 0.290 74 V C 1.219 177.368 176.094 0.092 0.000 1.030 74 V CA -0.282 62.049 62.300 0.052 0.000 0.881 74 V CB 1.628 33.497 31.823 0.076 0.000 0.983 74 V HN 0.772 nan 8.190 nan 0.000 0.445 75 G N 4.635 113.491 108.800 0.094 0.000 2.398 75 G HA2 0.417 4.377 3.960 -0.000 0.000 0.246 75 G HA3 0.417 4.377 3.960 -0.000 0.000 0.246 75 G C -0.312 174.742 174.900 0.258 0.000 1.289 75 G CA -0.383 44.795 45.100 0.131 0.000 0.869 75 G HN 0.615 nan 8.290 nan 0.000 0.543 76 L N 3.722 125.044 121.223 0.166 0.000 2.395 76 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 76 L C -1.402 175.523 176.870 0.091 0.000 1.133 76 L CA -1.692 53.210 54.840 0.104 0.000 0.812 76 L CB 1.236 43.299 42.059 0.007 0.000 1.125 76 L HN 0.398 nan 8.230 nan 0.000 0.452 77 P HA 0.249 nan 4.420 nan 0.000 0.274 77 P C -2.626 174.585 177.300 -0.149 0.000 1.246 77 P CA -1.452 61.513 63.100 -0.226 0.000 0.795 77 P CB -0.417 30.809 31.700 -0.789 0.000 1.006 78 P HA 0.169 nan 4.420 nan 0.000 0.271 78 P C -0.303 176.931 177.300 -0.111 0.000 1.216 78 P CA -0.033 63.020 63.100 -0.078 0.000 0.771 78 P CB 0.234 31.903 31.700 -0.051 0.000 0.864 79 A N 5.705 128.473 122.820 -0.088 0.000 2.366 79 A HA 0.444 4.764 4.320 -0.000 0.000 0.249 79 A C -2.002 175.527 177.584 -0.092 0.000 1.084 79 A CA -1.128 50.853 52.037 -0.094 0.000 0.794 79 A CB -1.352 17.607 19.000 -0.068 0.000 1.034 79 A HN 0.419 nan 8.150 nan 0.000 0.491 80 P HA 0.243 nan 4.420 nan 0.000 0.268 80 P C -2.257 175.001 177.300 -0.071 0.000 1.204 80 P CA -0.563 62.479 63.100 -0.098 0.000 0.768 80 P CB -0.059 31.575 31.700 -0.110 0.000 0.842 81 P HA 0.178 nan 4.420 nan 0.000 0.274 81 P C -0.749 176.527 177.300 -0.040 0.000 1.237 81 P CA -0.237 62.835 63.100 -0.045 0.000 0.793 81 P CB 0.580 32.255 31.700 -0.040 0.000 0.977 82 D N 0.559 120.941 120.400 -0.030 0.000 2.443 82 D HA 0.193 4.833 4.640 -0.000 0.000 0.239 82 D C 0.555 176.843 176.300 -0.020 0.000 1.136 82 D CA 0.624 54.610 54.000 -0.023 0.000 0.879 82 D CB 0.359 41.149 40.800 -0.016 0.000 1.195 82 D HN 0.245 nan 8.370 nan 0.000 0.443 83 R N 2.207 122.697 120.500 -0.016 0.000 2.502 83 R HA 0.373 4.713 4.340 -0.000 0.000 0.300 83 R C -2.573 173.727 176.300 0.000 0.000 0.984 83 R CA -1.630 54.465 56.100 -0.009 0.000 0.882 83 R CB 1.111 31.404 30.300 -0.013 0.000 1.180 83 R HN 0.347 nan 8.270 nan 0.000 0.444 84 P HA 0.223 nan 4.420 nan 0.000 0.274 84 P C -0.687 176.621 177.300 0.013 0.000 1.246 84 P CA -0.514 62.590 63.100 0.007 0.000 0.795 84 P CB 0.808 32.511 31.700 0.005 0.000 1.006 85 A N 0.561 123.389 122.820 0.013 0.000 2.386 85 A HA 0.556 4.876 4.320 -0.000 0.000 0.246 85 A C 0.129 177.720 177.584 0.012 0.000 1.089 85 A CA 0.282 52.329 52.037 0.017 0.000 0.790 85 A CB -0.383 18.625 19.000 0.015 0.000 1.042 85 A HN 0.802 nan 8.150 nan 0.000 0.497 86 A N 0.536 123.363 122.820 0.010 0.000 2.572 86 A HA 0.680 4.999 4.320 -0.000 0.000 0.295 86 A C -0.409 177.168 177.584 -0.011 0.000 1.072 86 A CA -0.820 51.214 52.037 -0.005 0.000 0.691 86 A CB 1.014 20.005 19.000 -0.016 0.000 1.291 86 A HN 0.804 nan 8.150 nan 0.000 0.404 87 R N 1.156 121.645 120.500 -0.019 0.000 2.265 87 R HA 0.259 4.599 4.340 -0.000 0.000 0.314 87 R C 0.907 177.184 176.300 -0.037 0.000 1.053 87 R CA -0.664 55.424 56.100 -0.019 0.000 0.931 87 R CB 0.841 31.132 30.300 -0.015 0.000 1.024 87 R HN 0.687 nan 8.270 nan 0.000 0.457 88 L N 2.677 123.881 121.223 -0.032 0.000 2.043 88 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 88 L C 1.097 177.938 176.870 -0.049 0.000 1.075 88 L CA 2.036 56.848 54.840 -0.048 0.000 0.752 88 L CB -0.268 41.782 42.059 -0.015 0.000 0.891 88 L HN 0.608 nan 8.230 nan 0.000 0.432 89 D N -0.581 119.801 120.400 -0.030 0.000 2.312 89 D HA -0.110 4.529 4.640 -0.000 0.000 0.211 89 D C 1.437 177.720 176.300 -0.029 0.000 0.964 89 D CA 0.789 54.774 54.000 -0.025 0.000 0.877 89 D CB -0.115 40.676 40.800 -0.015 0.000 0.924 89 D HN 0.450 nan 8.370 nan 0.000 0.515 90 D N -0.130 120.249 120.400 -0.035 0.000 2.347 90 D HA 0.038 4.678 4.640 -0.000 0.000 0.215 90 D C 0.609 176.882 176.300 -0.045 0.000 0.976 90 D CA 0.094 54.074 54.000 -0.034 0.000 0.884 90 D CB 0.398 41.181 40.800 -0.029 0.000 0.915 90 D HN 0.288 nan 8.370 nan 0.000 0.526 91 I N 2.819 123.348 120.570 -0.069 0.000 2.396 91 I HA 0.125 4.294 4.170 -0.000 0.000 0.289 91 I C -1.980 174.106 176.117 -0.052 0.000 1.056 91 I CA -1.876 59.373 61.300 -0.084 0.000 1.365 91 I CB 0.675 38.569 38.000 -0.177 0.000 1.407 91 I HN -0.302 nan 8.210 nan 0.000 0.509 92 P HA -0.052 nan 4.420 nan 0.000 0.266 92 P C 0.843 178.124 177.300 -0.032 0.000 1.195 92 P CA -0.053 63.030 63.100 -0.027 0.000 0.768 92 P CB 0.957 32.645 31.700 -0.019 0.000 0.838 93 V N 3.202 123.097 119.914 -0.032 0.000 2.407 93 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 93 V C 2.087 178.149 176.094 -0.054 0.000 1.055 93 V CA 2.728 65.005 62.300 -0.038 0.000 1.049 93 V CB -1.298 30.506 31.823 -0.033 0.000 0.662 93 V HN 0.803 nan 8.190 nan 0.000 0.455 94 G N -1.417 107.352 108.800 -0.053 0.000 2.598 94 G HA2 0.045 4.004 3.960 -0.000 0.000 0.215 94 G HA3 0.045 4.004 3.960 -0.000 0.000 0.215 94 G C 1.340 176.181 174.900 -0.099 0.000 1.131 94 G CA 0.711 45.768 45.100 -0.071 0.000 0.785 94 G HN 0.740 nan 8.290 nan 0.000 0.539 95 A N -0.635 122.142 122.820 -0.072 0.000 2.303 95 A HA 0.390 4.710 4.320 -0.000 0.000 0.217 95 A C 1.381 178.948 177.584 -0.028 0.000 1.205 95 A CA -0.319 51.685 52.037 -0.054 0.000 0.875 95 A CB 0.154 19.165 19.000 0.019 0.000 0.910 95 A HN 0.161 nan 8.150 nan 0.000 0.501 96 R N 0.183 120.657 120.500 -0.044 0.000 2.265 96 R HA 0.407 4.747 4.340 -0.000 0.000 0.314 96 R C -1.596 174.678 176.300 -0.043 0.000 1.053 96 R CA -0.303 55.861 56.100 0.108 0.000 0.931 96 R CB 0.171 30.498 30.300 0.044 0.000 1.024 96 R HN 0.214 nan 8.270 nan 0.000 0.457 97 F N 3.438 123.545 119.950 0.262 0.000 2.420 97 F HA 0.255 4.782 4.527 -0.000 0.000 0.352 97 F C 1.129 176.903 175.800 -0.044 0.000 1.108 97 F CA -0.200 57.794 58.000 -0.011 0.000 1.162 97 F CB 0.716 39.606 39.000 -0.184 0.000 1.118 97 F HN 0.327 nan 8.300 nan 0.000 0.510 98 N N 2.479 121.183 118.700 0.007 0.000 2.434 98 N HA 0.039 4.779 4.740 -0.000 0.000 0.266 98 N C 0.566 175.932 175.510 -0.242 0.000 1.223 98 N CA -0.394 52.599 53.050 -0.095 0.000 0.972 98 N CB 0.784 39.199 38.487 -0.120 0.000 1.207 98 N HN 0.555 nan 8.380 nan 0.000 0.525 99 D N 1.084 121.286 120.400 -0.330 0.000 2.092 99 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 99 D C -0.774 174.941 176.300 -0.975 0.000 0.994 99 D CA 1.528 55.193 54.000 -0.558 0.000 0.828 99 D CB -1.295 39.224 40.800 -0.470 0.000 0.963 99 D HN 0.486 nan 8.370 nan 0.000 0.450 100 P HA -0.099 nan 4.420 nan 0.000 0.218 100 P C 1.185 178.181 177.300 -0.506 0.000 1.149 100 P CA 1.223 63.690 63.100 -1.055 0.000 0.817 100 P CB 0.003 31.183 31.700 -0.866 0.000 0.785 101 E N -0.231 119.743 120.200 -0.377 0.000 2.077 101 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 101 E C 2.181 178.578 176.600 -0.338 0.000 0.989 101 E CA 0.881 57.140 56.400 -0.235 0.000 0.800 101 E CB -0.583 29.058 29.700 -0.097 0.000 0.746 101 E HN 0.236 nan 8.360 nan 0.000 0.452 102 I N 0.548 120.814 120.570 -0.506 0.000 2.179 102 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 102 I C 2.625 178.428 176.117 -0.524 0.000 1.088 102 I CA 0.872 61.682 61.300 -0.817 0.000 1.357 102 I CB -0.266 37.239 38.000 -0.824 0.000 1.051 102 I HN 0.070 nan 8.210 nan 0.000 0.409 103 S N 0.369 115.842 115.700 -0.378 0.000 2.368 103 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 103 S C 2.202 176.737 174.600 -0.109 0.000 1.030 103 S CA 1.492 59.590 58.200 -0.171 0.000 0.999 103 S CB -0.243 62.948 63.200 -0.013 0.000 0.844 103 S HN 0.480 nan 8.310 nan 0.000 0.459 104 A N 0.384 123.126 122.820 -0.129 0.000 1.902 104 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 104 A C 2.354 179.913 177.584 -0.042 0.000 1.181 104 A CA 2.246 54.248 52.037 -0.059 0.000 0.623 104 A CB -1.501 17.464 19.000 -0.059 0.000 0.818 104 A HN 0.575 nan 8.150 nan 0.000 0.443 105 T N 0.410 114.913 114.554 -0.085 0.000 2.708 105 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 105 T C 1.803 176.535 174.700 0.053 0.000 1.037 105 T CA 1.623 63.717 62.100 -0.010 0.000 1.146 105 T CB -0.420 68.436 68.868 -0.019 0.000 0.865 105 T HN 0.436 nan 8.240 nan 0.000 0.435 106 I N 0.796 121.357 120.570 -0.015 0.000 2.226 106 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 106 I C 1.655 177.838 176.117 0.110 0.000 1.100 106 I CA 0.322 61.644 61.300 0.036 0.000 1.374 106 I CB -0.423 37.495 38.000 -0.135 0.000 1.057 106 I HN 0.111 nan 8.210 nan 0.000 0.413 110 V N 2.070 122.073 119.914 0.148 0.000 2.307 110 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 110 V C 2.667 178.828 176.094 0.112 0.000 1.045 110 V CA 2.424 64.816 62.300 0.153 0.000 1.024 110 V CB -0.712 31.254 31.823 0.239 0.000 0.651 110 V HN 0.328 nan 8.190 nan 0.000 0.449 111 A N 0.309 123.188 122.820 0.097 0.000 1.883 111 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 111 A C 2.503 180.140 177.584 0.089 0.000 1.186 111 A CA 2.583 54.669 52.037 0.082 0.000 0.624 111 A CB -0.617 18.425 19.000 0.070 0.000 0.822 111 A HN 0.410 nan 8.150 nan 0.000 0.444 112 K N -0.413 120.038 120.400 0.086 0.000 2.097 112 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 112 K C 2.151 178.817 176.600 0.110 0.000 1.049 112 K CA 1.633 57.972 56.287 0.087 0.000 0.933 112 K CB -1.401 31.141 32.500 0.069 0.000 0.717 112 K HN 0.642 nan 8.250 nan 0.000 0.442 113 G N 0.735 109.599 108.800 0.108 0.000 2.432 113 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.219 113 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.219 113 G C 1.619 176.652 174.900 0.222 0.000 1.135 113 G CA 0.988 46.182 45.100 0.157 0.000 0.767 113 G HN 0.453 nan 8.290 nan 0.000 0.550 114 L N 0.142 121.458 121.223 0.154 0.000 2.012 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 114 L C 3.006 180.034 176.870 0.264 0.000 1.073 114 L CA 0.712 55.643 54.840 0.152 0.000 0.748 114 L CB -0.529 41.563 42.059 0.054 0.000 0.891 114 L HN 0.102 nan 8.230 nan 0.000 0.431 115 V N -0.607 119.423 119.914 0.192 0.000 2.343 115 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 115 V C 2.548 178.743 176.094 0.170 0.000 1.051 115 V CA 2.349 64.750 62.300 0.167 0.000 1.036 115 V CB -0.742 31.154 31.823 0.122 0.000 0.654 115 V HN 0.503 nan 8.190 nan 0.000 0.451 116 T N -1.022 113.648 114.554 0.193 0.000 2.708 116 T HA -0.242 4.108 4.350 -0.000 0.000 0.266 116 T C 1.980 176.795 174.700 0.191 0.000 1.037 116 T CA 1.915 64.135 62.100 0.200 0.000 1.146 116 T CB -0.568 68.463 68.868 0.273 0.000 0.865 116 T HN 0.539 nan 8.240 nan 0.000 0.435 117 C N 1.418 120.904 119.300 0.310 0.000 2.413 117 C HA -0.081 4.379 4.460 -0.000 0.000 0.276 117 C C 3.236 178.325 174.990 0.164 0.000 1.236 117 C CA 0.929 60.140 59.018 0.321 0.000 1.735 117 C CB -1.307 26.732 27.740 0.498 0.000 2.031 117 C HN 0.527 nan 8.230 nan 0.000 0.474 118 S N 0.090 115.891 115.700 0.168 0.000 2.383 118 S HA -0.202 4.267 4.470 -0.000 0.000 0.227 118 S C 1.854 176.463 174.600 0.015 0.000 1.026 118 S CA 1.288 59.516 58.200 0.046 0.000 0.981 118 S CB -0.379 62.851 63.200 0.050 0.000 0.818 118 S HN 0.696 nan 8.310 nan 0.000 0.472 119 Q N 0.474 120.294 119.800 0.033 0.000 2.084 119 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 119 Q C 2.100 178.073 176.000 -0.045 0.000 0.978 119 Q CA 1.304 57.113 55.803 0.010 0.000 0.844 119 Q CB -0.345 28.415 28.738 0.037 0.000 0.898 119 Q HN 0.531 nan 8.270 nan 0.000 0.426 120 I N 0.266 120.756 120.570 -0.133 0.000 2.252 120 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 120 I C 2.136 178.128 176.117 -0.207 0.000 1.102 120 I CA 0.944 62.066 61.300 -0.297 0.000 1.385 120 I CB -0.250 37.279 38.000 -0.785 0.000 1.064 120 I HN 0.194 nan 8.210 nan 0.000 0.414 121 I N 0.953 121.446 120.570 -0.127 0.000 2.118 121 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 121 I C 2.633 178.728 176.117 -0.036 0.000 1.070 121 I CA 1.903 63.169 61.300 -0.056 0.000 1.327 121 I CB -0.880 37.102 38.000 -0.030 0.000 1.034 121 I HN 0.267 nan 8.210 nan 0.000 0.405 122 G N 0.443 109.226 108.800 -0.028 0.000 2.443 122 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.219 122 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.219 122 G C 1.434 176.340 174.900 0.010 0.000 1.131 122 G CA 0.851 45.946 45.100 -0.009 0.000 0.775 122 G HN 0.567 nan 8.290 nan 0.000 0.547 123 Q N 0.836 120.647 119.800 0.019 0.000 2.319 123 Q HA 0.219 4.559 4.340 -0.000 0.000 0.202 123 Q C 1.028 177.128 176.000 0.166 0.000 0.896 123 Q CA 0.343 56.193 55.803 0.078 0.000 0.942 123 Q CB -0.095 28.702 28.738 0.098 0.000 1.083 123 Q HN 0.297 nan 8.270 nan 0.000 0.510 124 S N -0.412 115.329 115.700 0.068 0.000 2.549 124 S HA 0.326 4.796 4.470 -0.000 0.000 0.279 124 S C 0.642 175.304 174.600 0.104 0.000 1.321 124 S CA -0.584 57.648 58.200 0.052 0.000 1.054 124 S CB 0.631 63.816 63.200 -0.024 0.000 0.899 124 S HN 0.362 nan 8.310 nan 0.000 0.497 125 I N 0.704 121.358 120.570 0.140 0.000 3.445 125 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 125 I C 1.382 177.534 176.117 0.058 0.000 1.198 125 I CA -0.093 61.276 61.300 0.114 0.000 1.417 125 I CB 0.106 38.215 38.000 0.182 0.000 1.205 125 I HN 0.515 nan 8.210 nan 0.000 0.448 126 R N 2.096 122.616 120.500 0.033 0.000 2.370 126 R HA 0.042 4.382 4.340 -0.000 0.000 0.309 126 R C 0.846 177.146 176.300 0.001 0.000 1.059 126 R CA 0.067 56.172 56.100 0.010 0.000 0.981 126 R CB 0.661 30.958 30.300 -0.006 0.000 0.972 126 R HN 0.248 nan 8.270 nan 0.000 0.437 127 E N 1.694 121.895 120.200 0.002 0.000 2.153 127 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 127 E C 1.135 177.727 176.600 -0.014 0.000 0.988 127 E CA 1.393 57.790 56.400 -0.004 0.000 0.811 127 E CB 0.164 29.862 29.700 -0.003 0.000 0.746 127 E HN 0.670 nan 8.360 nan 0.000 0.466 128 D N 0.574 120.965 120.400 -0.015 0.000 2.178 128 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 128 D C 1.989 178.270 176.300 -0.033 0.000 0.974 128 D CA 0.758 54.742 54.000 -0.027 0.000 0.841 128 D CB -0.370 40.418 40.800 -0.021 0.000 0.953 128 D HN 0.097 nan 8.370 nan 0.000 0.478 129 V N 1.683 121.591 119.914 -0.010 0.000 2.307 129 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 129 V C 2.982 179.113 176.094 0.062 0.000 1.045 129 V CA 1.726 64.047 62.300 0.035 0.000 1.024 129 V CB -0.952 30.873 31.823 0.002 0.000 0.651 129 V HN 0.352 nan 8.190 nan 0.000 0.449 130 A N -0.125 122.701 122.820 0.010 0.000 1.908 130 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 130 A C 1.444 179.019 177.584 -0.015 0.000 1.181 130 A CA 1.307 53.347 52.037 0.005 0.000 0.627 130 A CB -0.483 18.512 19.000 -0.008 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.445 134 S N 0.432 116.125 115.700 -0.012 0.000 2.368 134 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 134 S C 1.746 176.380 174.600 0.057 0.000 1.030 134 S CA 1.875 60.090 58.200 0.025 0.000 0.999 134 S CB -0.291 62.902 63.200 -0.012 0.000 0.844 134 S HN 0.459 nan 8.310 nan 0.000 0.459 135 Q N -0.097 119.680 119.800 -0.038 0.000 2.079 135 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 135 Q C 1.809 177.919 176.000 0.182 0.000 0.974 135 Q CA 1.126 56.950 55.803 0.035 0.000 0.840 135 Q CB -0.294 28.429 28.738 -0.025 0.000 0.898 135 Q HN 0.439 nan 8.270 nan 0.000 0.430 136 F N 0.503 120.426 119.950 -0.044 0.000 2.126 136 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 136 F C 1.739 177.587 175.800 0.081 0.000 1.096 136 F CA 0.790 58.773 58.000 -0.029 0.000 1.255 136 F CB -1.342 37.568 39.000 -0.151 0.000 0.997 136 F HN 0.216 nan 8.300 nan 0.000 0.479 140 K N 0.624 121.065 120.400 0.069 0.000 2.148 140 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 140 K C 1.785 178.415 176.600 0.050 0.000 1.050 140 K CA 1.451 57.782 56.287 0.073 0.000 0.942 140 K CB -0.130 32.389 32.500 0.032 0.000 0.724 140 K HN 0.297 nan 8.250 nan 0.000 0.446 141 V N 1.649 121.535 119.914 -0.046 0.000 2.287 141 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 141 V C 2.382 178.498 176.094 0.037 0.000 1.053 141 V CA 1.684 63.969 62.300 -0.025 0.000 1.027 141 V CB -0.407 31.404 31.823 -0.020 0.000 0.646 141 V HN 0.360 nan 8.190 nan 0.000 0.447 142 Q N -1.129 118.710 119.800 0.065 0.000 2.084 142 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 142 Q C 2.090 178.135 176.000 0.075 0.000 0.978 142 Q CA 1.836 57.679 55.803 0.067 0.000 0.844 142 Q CB -0.622 28.164 28.738 0.080 0.000 0.898 142 Q HN 0.662 nan 8.270 nan 0.000 0.426 143 F N 1.009 120.960 119.950 0.001 0.000 2.134 143 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 143 F C 2.130 177.933 175.800 0.005 0.000 1.097 143 F CA 1.639 59.642 58.000 0.005 0.000 1.264 143 F CB -0.488 38.518 39.000 0.010 0.000 1.001 143 F HN 0.123 nan 8.300 nan 0.000 0.479 144 G N -0.562 108.276 108.800 0.063 0.000 2.432 144 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 144 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 144 G C 1.923 176.769 174.900 -0.089 0.000 1.135 144 G CA 0.669 45.763 45.100 -0.010 0.000 0.767 144 G HN 0.598 nan 8.290 nan 0.000 0.550 145 G N 0.573 109.331 108.800 -0.071 0.000 2.422 145 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 145 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 145 G C 1.102 175.927 174.900 -0.125 0.000 1.146 145 G CA 0.469 45.526 45.100 -0.072 0.000 0.769 145 G HN 0.438 nan 8.290 nan 0.000 0.547 149 K N 0.216 120.561 120.400 -0.091 0.000 2.063 149 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 149 K C 1.999 178.524 176.600 -0.125 0.000 1.048 149 K CA 2.012 58.241 56.287 -0.096 0.000 0.928 149 K CB -0.988 31.455 32.500 -0.095 0.000 0.713 149 K HN 0.397 nan 8.250 nan 0.000 0.442 150 L N 1.782 122.922 121.223 -0.138 0.000 1.989 150 L HA -0.141 4.198 4.340 -0.000 0.000 0.211 150 L C 2.111 178.844 176.870 -0.227 0.000 1.071 150 L CA 2.225 56.957 54.840 -0.179 0.000 0.749 150 L CB -0.779 41.205 42.059 -0.126 0.000 0.890 150 L HN 0.336 nan 8.230 nan 0.000 0.431 151 N N -0.100 118.542 118.700 -0.098 0.000 2.166 151 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 151 N C 1.781 177.225 175.510 -0.110 0.000 1.019 151 N CA 1.517 54.551 53.050 -0.026 0.000 0.856 151 N CB -0.156 38.382 38.487 0.085 0.000 0.993 151 N HN 0.487 nan 8.380 nan 0.000 0.426 152 K N 0.681 121.017 120.400 -0.106 0.000 2.025 152 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 152 K C 1.773 178.277 176.600 -0.160 0.000 1.049 152 K CA 1.084 57.310 56.287 -0.102 0.000 0.933 152 K CB -0.195 32.261 32.500 -0.074 0.000 0.714 152 K HN 0.125 nan 8.250 nan 0.000 0.438 153 N N 1.000 119.583 118.700 -0.196 0.000 2.149 153 N HA -0.163 4.576 4.740 -0.000 0.000 0.188 153 N C 1.246 176.563 175.510 -0.322 0.000 1.019 153 N CA 1.287 54.205 53.050 -0.220 0.000 0.857 153 N CB 0.214 38.576 38.487 -0.209 0.000 0.997 153 N HN -0.032 nan 8.380 nan 0.000 0.426 154 K N -0.611 119.464 120.400 -0.541 0.000 2.426 154 K HA 0.159 4.479 4.320 -0.000 0.000 0.193 154 K C 0.848 177.046 176.600 -0.669 0.000 1.028 154 K CA 0.699 56.470 56.287 -0.860 0.000 1.047 154 K CB -0.031 31.286 32.500 -1.972 0.000 0.821 154 K HN 0.363 nan 8.250 nan 0.000 0.513 155 G N 1.234 109.817 108.800 -0.361 0.000 2.176 155 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.252 155 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.252 155 G C 0.312 175.249 174.900 0.061 0.000 1.024 155 G CA 0.203 45.229 45.100 -0.122 0.000 0.755 155 G HN 0.264 nan 8.290 nan 0.000 0.507 156 W N -1.046 120.237 121.300 -0.028 0.000 2.942 156 W HA 0.508 5.168 4.660 -0.000 0.000 0.263 156 W C 1.257 177.761 176.519 -0.026 0.000 1.296 156 W CA -0.660 56.667 57.345 -0.029 0.000 1.504 156 W CB -0.380 29.056 29.460 -0.040 0.000 1.096 156 W HN 0.305 nan 8.180 nan 0.000 0.639 157 L N 1.812 123.136 121.223 0.168 0.000 2.410 157 L HA 0.125 4.465 4.340 -0.000 0.000 0.273 157 L C -0.020 176.894 176.870 0.074 0.000 1.152 157 L CA 0.048 54.946 54.840 0.097 0.000 0.855 157 L CB 0.188 42.277 42.059 0.050 0.000 1.129 157 L HN -0.296 nan 8.230 nan 0.000 0.463 158 I N 7.276 127.882 120.570 0.059 0.000 2.312 158 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 158 I C -1.795 174.342 176.117 0.033 0.000 1.031 158 I CA -2.279 59.047 61.300 0.043 0.000 1.293 158 I CB 0.509 38.530 38.000 0.035 0.000 1.403 158 I HN 0.502 nan 8.210 nan 0.000 0.484 159 P HA 0.308 nan 4.420 nan 0.000 0.276 159 P C -2.463 174.852 177.300 0.024 0.000 1.235 159 P CA -0.858 62.257 63.100 0.025 0.000 0.772 159 P CB -0.024 31.688 31.700 0.021 0.000 0.871 160 P HA 0.351 nan 4.420 nan 0.000 0.277 160 P C -2.569 174.748 177.300 0.028 0.000 1.271 160 P CA -1.841 61.274 63.100 0.026 0.000 0.795 160 P CB -1.059 30.658 31.700 0.027 0.000 1.101 161 P HA 0.124 nan 4.420 nan 0.000 0.262 161 P C -0.512 176.814 177.300 0.043 0.000 1.182 161 P CA 0.651 63.770 63.100 0.032 0.000 0.761 161 P CB 0.144 31.864 31.700 0.033 0.000 0.795 162 L N 2.829 124.078 121.223 0.044 0.000 2.325 162 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 162 L C 0.753 177.674 176.870 0.086 0.000 1.023 162 L CA -1.073 53.802 54.840 0.060 0.000 0.811 162 L CB 0.983 43.064 42.059 0.036 0.000 1.249 162 L HN 0.481 nan 8.230 nan 0.000 0.431 163 H N 1.562 120.636 119.070 0.008 0.000 2.707 163 H HA 0.188 4.744 4.556 -0.000 0.000 0.359 163 H C -0.409 174.923 175.328 0.006 0.000 1.113 163 H CA -0.613 55.439 56.048 0.007 0.000 1.422 163 H CB 0.959 30.726 29.762 0.008 0.000 1.443 163 H HN 0.556 nan 8.280 nan 0.000 0.591 164 S N 2.498 117.850 115.700 -0.579 0.000 2.422 164 S HA 0.436 4.906 4.470 -0.000 0.000 0.308 164 S C 0.252 174.435 174.600 -0.696 0.000 1.097 164 S CA -0.486 57.433 58.200 -0.468 0.000 1.099 164 S CB 0.671 63.726 63.200 -0.241 0.000 0.976 164 S HN 0.896 nan 8.310 nan 0.000 0.471 165 D N 0.000 120.187 120.400 -0.355 0.000 6.856 165 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 165 D CA 0.000 53.914 54.000 -0.143 0.000 0.868 165 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 165 D HN 0.000 nan 8.370 nan 0.000 0.683