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 1yw5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASTSTGLPP NWTIRVSRSH NKEYFLNQST NESSWDPPYG TDKEVLNAYI DATA SEQUENCE AKFKNNGYKP LVNEDGQVRV SHLLIKNNQS RKPKSWKSPD GISRTRDESI DATA SEQUENCE QILKKHLERI LSGEVKLSEL ANTESDCSSH DRGGDLGFFS KGQMQPPFEE DATA SEQUENCE AAFNLHVGEV SNIIETNSGV HILQRTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N 1.733 124.554 122.820 0.002 0.000 2.566 2 A HA 0.481 4.798 4.320 -0.005 0.000 0.245 2 A C 0.202 177.797 177.584 0.019 0.000 1.056 2 A CA 1.210 53.251 52.037 0.005 0.000 0.757 2 A CB -0.373 18.623 19.000 -0.007 0.000 0.979 2 A HN 0.558 nan 8.150 nan 0.000 0.508 3 S N 0.550 116.277 115.700 0.045 0.000 2.595 3 S HA 0.628 5.095 4.470 -0.005 0.000 0.281 3 S C 0.756 175.441 174.600 0.141 0.000 1.117 3 S CA 0.147 58.392 58.200 0.076 0.000 0.873 3 S CB 1.482 64.727 63.200 0.074 0.000 1.108 3 S HN 1.309 nan 8.310 nan 0.000 0.477 4 T N -0.479 114.173 114.554 0.163 0.000 3.069 4 T HA 0.280 4.627 4.350 -0.005 0.000 0.252 4 T C 0.727 175.580 174.700 0.254 0.000 1.053 4 T CA -0.014 62.245 62.100 0.266 0.000 0.964 4 T CB 0.038 69.022 68.868 0.193 0.000 1.005 4 T HN 0.422 nan 8.240 nan 0.000 0.532 5 S N 2.155 117.940 115.700 0.142 0.000 2.549 5 S HA 0.273 4.740 4.470 -0.005 0.000 0.279 5 S C 1.575 176.101 174.600 -0.124 0.000 1.321 5 S CA 0.072 58.273 58.200 0.000 0.000 1.054 5 S CB 0.832 64.031 63.200 -0.002 0.000 0.899 5 S HN 0.577 nan 8.310 nan 0.000 0.497 6 T N 1.756 116.080 114.554 -0.384 0.000 3.057 6 T HA 0.304 4.651 4.350 -0.005 0.000 0.254 6 T C 1.549 176.061 174.700 -0.313 0.000 1.094 6 T CA 0.721 62.443 62.100 -0.630 0.000 1.088 6 T CB -0.381 68.038 68.868 -0.748 0.000 0.934 6 T HN 1.544 nan 8.240 nan 0.000 0.497 7 G N 1.285 109.954 108.800 -0.218 0.000 2.205 7 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.261 7 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.261 7 G C -0.007 174.750 174.900 -0.238 0.000 0.980 7 G CA 0.218 45.206 45.100 -0.186 0.000 0.632 7 G HN 0.632 nan 8.290 nan 0.000 0.533 8 L N 1.373 122.435 121.223 -0.268 0.000 2.436 8 L HA 0.451 4.788 4.340 -0.005 0.000 0.265 8 L C -1.405 175.360 176.870 -0.175 0.000 1.168 8 L CA -1.979 52.688 54.840 -0.290 0.000 0.815 8 L CB 0.402 42.313 42.059 -0.248 0.000 1.109 8 L HN -0.049 nan 8.230 nan 0.000 0.462 9 P HA 0.220 nan 4.420 nan 0.000 0.274 9 P C -2.532 174.849 177.300 0.135 0.000 1.246 9 P CA -1.226 61.852 63.100 -0.038 0.000 0.795 9 P CB -0.134 31.530 31.700 -0.060 0.000 1.006 10 P HA -0.007 nan 4.420 nan 0.000 0.267 10 P C -0.052 177.325 177.300 0.128 0.000 1.200 10 P CA 0.661 63.814 63.100 0.088 0.000 0.772 10 P CB -0.059 31.668 31.700 0.046 0.000 0.855 11 N N -2.203 116.516 118.700 0.032 0.000 2.941 11 N HA -0.179 4.558 4.740 -0.005 0.000 0.201 11 N C -0.778 174.631 175.510 -0.170 0.000 0.944 11 N CA 0.595 53.588 53.050 -0.094 0.000 1.027 11 N CB -1.258 37.121 38.487 -0.180 0.000 0.992 11 N HN 0.378 nan 8.380 nan 0.000 0.585 12 W N 1.095 122.362 121.300 -0.055 0.000 2.438 12 W HA 0.670 5.328 4.660 -0.002 0.000 0.324 12 W C 0.710 177.181 176.519 -0.079 0.000 1.119 12 W CA 0.019 57.329 57.345 -0.058 0.000 1.221 12 W CB 1.647 31.059 29.460 -0.081 0.000 1.253 12 W HN -0.187 nan 8.180 nan 0.000 0.555 13 T N 2.079 116.741 114.554 0.179 0.000 2.778 13 T HA 0.656 5.003 4.350 -0.005 0.000 0.293 13 T C -1.167 173.529 174.700 -0.007 0.000 1.144 13 T CA -0.674 61.451 62.100 0.042 0.000 1.010 13 T CB 0.678 69.569 68.868 0.038 0.000 1.325 13 T HN 0.224 nan 8.240 nan 0.000 0.515 14 I N 2.216 122.650 120.570 -0.227 0.000 2.437 14 I HA 0.617 4.784 4.170 -0.005 0.000 0.298 14 I C 0.217 176.141 176.117 -0.320 0.000 0.984 14 I CA -0.949 60.116 61.300 -0.393 0.000 1.214 14 I CB 1.313 38.807 38.000 -0.843 0.000 1.365 14 I HN 0.359 nan 8.210 nan 0.000 0.469 15 R N 4.076 124.241 120.500 -0.559 0.000 2.808 15 R HA 0.720 5.056 4.340 -0.005 0.000 0.272 15 R C -1.502 174.526 176.300 -0.455 0.000 0.995 15 R CA -0.942 54.815 56.100 -0.571 0.000 0.917 15 R CB 2.499 32.170 30.300 -1.049 0.000 1.217 15 R HN 0.301 nan 8.270 nan 0.000 0.471 16 V N 1.334 121.215 119.914 -0.055 0.000 2.487 16 V HA 0.252 4.369 4.120 -0.005 0.000 0.298 16 V C 0.362 176.625 176.094 0.281 0.000 1.028 16 V CA -0.957 61.444 62.300 0.168 0.000 0.860 16 V CB 1.803 33.747 31.823 0.201 0.000 0.991 16 V HN 0.945 nan 8.190 nan 0.000 0.427 17 S N 5.042 120.971 115.700 0.383 0.000 2.558 17 S HA 0.117 4.584 4.470 -0.005 0.000 0.288 17 S C 1.132 175.817 174.600 0.142 0.000 1.318 17 S CA -0.292 58.084 58.200 0.292 0.000 1.056 17 S CB 0.646 64.035 63.200 0.315 0.000 0.853 17 S HN 0.624 nan 8.310 nan 0.000 0.505 18 R N 0.843 121.396 120.500 0.089 0.000 2.200 18 R HA 0.050 4.387 4.340 -0.005 0.000 0.234 18 R C 0.677 176.973 176.300 -0.005 0.000 1.127 18 R CA 0.742 56.863 56.100 0.035 0.000 0.989 18 R CB -0.841 29.471 30.300 0.020 0.000 0.869 18 R HN 0.730 nan 8.270 nan 0.000 0.459 19 S N -1.686 113.990 115.700 -0.040 0.000 2.538 19 S HA 0.342 4.809 4.470 -0.005 0.000 0.288 19 S C -0.503 174.061 174.600 -0.060 0.000 1.108 19 S CA -0.503 57.629 58.200 -0.114 0.000 0.971 19 S CB 0.569 63.586 63.200 -0.304 0.000 1.041 19 S HN 0.572 nan 8.310 nan 0.000 0.483 20 H N 1.762 120.831 119.070 -0.002 0.000 3.428 20 H HA -0.160 4.394 4.556 -0.004 0.000 0.204 20 H C -0.151 175.177 175.328 -0.001 0.000 1.078 20 H CA 0.403 56.450 56.048 -0.002 0.000 1.183 20 H CB -1.686 28.078 29.762 0.004 0.000 1.132 20 H HN 0.815 nan 8.280 nan 0.000 0.323 21 N N 1.054 119.800 118.700 0.077 0.000 2.686 21 N HA -0.168 4.569 4.740 -0.005 0.000 0.261 21 N C -1.019 174.565 175.510 0.124 0.000 1.001 21 N CA 1.206 54.241 53.050 -0.025 0.000 0.764 21 N CB -0.071 38.231 38.487 -0.308 0.000 0.898 21 N HN 0.304 nan 8.380 nan 0.000 0.544 22 K N 1.393 121.930 120.400 0.229 0.000 2.211 22 K HA 0.142 4.459 4.320 -0.005 0.000 0.275 22 K C 0.602 177.462 176.600 0.434 0.000 1.024 22 K CA -0.444 56.036 56.287 0.323 0.000 0.887 22 K CB 0.937 33.621 32.500 0.305 0.000 1.084 22 K HN 0.315 nan 8.250 nan 0.000 0.463 23 E N 3.902 124.309 120.200 0.346 0.000 2.331 23 E HA 0.167 4.514 4.350 -0.005 0.000 0.272 23 E C -0.635 175.955 176.600 -0.016 0.000 1.036 23 E CA -0.346 56.150 56.400 0.160 0.000 0.864 23 E CB 0.626 30.392 29.700 0.109 0.000 1.035 23 E HN 0.480 nan 8.360 nan 0.000 0.408 24 Y N -0.191 119.779 120.300 -0.550 0.000 2.677 24 Y HA 0.724 5.270 4.550 -0.006 0.000 0.334 24 Y C -1.427 173.838 175.900 -1.059 0.000 1.154 24 Y CA -1.879 55.635 58.100 -0.975 0.000 1.070 24 Y CB 0.986 38.701 38.460 -1.240 0.000 1.294 24 Y HN 0.276 nan 8.280 nan 0.000 0.475 25 F N 1.718 121.650 119.950 -0.029 0.000 2.495 25 F HA 0.652 5.176 4.527 -0.005 0.000 0.327 25 F C -0.845 175.091 175.800 0.227 0.000 1.103 25 F CA -0.958 57.058 58.000 0.025 0.000 0.949 25 F CB 1.984 41.026 39.000 0.070 0.000 1.142 25 F HN 0.462 nan 8.300 nan 0.000 0.457 26 L N 3.616 124.999 121.223 0.267 0.000 2.356 26 L HA 0.490 4.827 4.340 -0.005 0.000 0.277 26 L C -0.810 175.960 176.870 -0.167 0.000 0.996 26 L CA -0.458 54.429 54.840 0.079 0.000 0.822 26 L CB 1.373 43.410 42.059 -0.037 0.000 1.256 26 L HN 0.598 nan 8.230 nan 0.000 0.413 27 N N 3.770 122.074 118.700 -0.661 0.000 2.420 27 N HA 0.162 4.899 4.740 -0.005 0.000 0.249 27 N C 0.242 175.450 175.510 -0.502 0.000 1.033 27 N CA 0.029 52.414 53.050 -1.108 0.000 0.944 27 N CB 1.252 38.776 38.487 -1.604 0.000 1.113 27 N HN 0.794 nan 8.380 nan 0.000 0.502 28 Q N 1.307 120.897 119.800 -0.351 0.000 2.436 28 Q HA -0.055 4.282 4.340 -0.005 0.000 0.209 28 Q C 1.119 177.015 176.000 -0.174 0.000 0.965 28 Q CA 0.652 56.337 55.803 -0.197 0.000 0.910 28 Q CB 0.255 28.916 28.738 -0.129 0.000 0.980 28 Q HN 0.552 nan 8.270 nan 0.000 0.491 29 S N -0.260 115.305 115.700 -0.224 0.000 2.456 29 S HA -0.049 4.418 4.470 -0.005 0.000 0.224 29 S C 1.925 176.441 174.600 -0.140 0.000 1.035 29 S CA 1.196 59.303 58.200 -0.155 0.000 0.940 29 S CB 0.197 63.310 63.200 -0.144 0.000 0.799 29 S HN 0.551 nan 8.310 nan 0.000 0.508 30 T N -1.901 112.537 114.554 -0.193 0.000 2.990 30 T HA 0.299 4.646 4.350 -0.005 0.000 0.250 30 T C 0.526 175.151 174.700 -0.124 0.000 1.041 30 T CA 0.304 62.321 62.100 -0.138 0.000 1.010 30 T CB -0.124 68.661 68.868 -0.137 0.000 1.003 30 T HN 0.347 nan 8.240 nan 0.000 0.499 31 N N 1.271 119.873 118.700 -0.163 0.000 2.850 31 N HA -0.145 4.592 4.740 -0.005 0.000 0.249 31 N C -0.211 175.242 175.510 -0.094 0.000 1.060 31 N CA 0.973 53.954 53.050 -0.114 0.000 0.825 31 N CB -1.273 37.175 38.487 -0.065 0.000 1.132 31 N HN 0.827 nan 8.380 nan 0.000 0.564 32 E N 0.796 120.914 120.200 -0.138 0.000 2.360 32 E HA 0.289 4.636 4.350 -0.005 0.000 0.269 32 E C -0.707 175.899 176.600 0.010 0.000 1.022 32 E CA 0.099 56.471 56.400 -0.047 0.000 0.887 32 E CB 0.622 30.323 29.700 0.002 0.000 0.990 32 E HN 0.084 nan 8.360 nan 0.000 0.426 33 S N 2.372 118.111 115.700 0.066 0.000 2.454 33 S HA 0.391 4.858 4.470 -0.005 0.000 0.306 33 S C -0.978 173.678 174.600 0.093 0.000 1.100 33 S CA -0.645 57.612 58.200 0.095 0.000 1.087 33 S CB 1.719 64.866 63.200 -0.088 0.000 1.019 33 S HN 0.434 nan 8.310 nan 0.000 0.480 34 S N 1.679 117.489 115.700 0.184 0.000 2.571 34 S HA 0.453 4.920 4.470 -0.005 0.000 0.284 34 S C -0.459 174.202 174.600 0.102 0.000 1.128 34 S CA -0.691 57.610 58.200 0.168 0.000 0.970 34 S CB 0.478 63.859 63.200 0.302 0.000 1.039 34 S HN 0.805 nan 8.310 nan 0.000 0.485 35 W N 1.832 123.261 121.300 0.216 0.000 2.523 35 W HA 0.200 4.857 4.660 -0.004 0.000 0.278 35 W C 0.181 176.869 176.519 0.282 0.000 1.236 35 W CA -0.133 57.314 57.345 0.170 0.000 1.306 35 W CB 0.069 29.583 29.460 0.092 0.000 1.101 35 W HN 0.516 nan 8.180 nan 0.000 0.577 36 D N 0.229 120.890 120.400 0.434 0.000 2.304 36 D HA 0.159 4.796 4.640 -0.005 0.000 0.247 36 D C -2.322 174.090 176.300 0.187 0.000 1.089 36 D CA -1.911 52.263 54.000 0.291 0.000 0.910 36 D CB 0.379 41.280 40.800 0.168 0.000 1.199 36 D HN -0.348 nan 8.370 nan 0.000 0.426 37 P HA 0.121 nan 4.420 nan 0.000 0.267 37 P C -2.287 174.746 177.300 -0.444 0.000 1.205 37 P CA -0.804 61.998 63.100 -0.496 0.000 0.765 37 P CB -0.022 31.423 31.700 -0.424 0.000 0.828 38 P HA -0.053 nan 4.420 nan 0.000 0.270 38 P C -0.568 176.474 177.300 -0.431 0.000 1.223 38 P CA -0.151 62.520 63.100 -0.715 0.000 0.785 38 P CB 0.368 31.065 31.700 -1.672 0.000 0.923 39 Y N 1.312 121.431 120.300 -0.302 0.000 2.811 39 Y HA 0.233 4.780 4.550 -0.005 0.000 0.334 39 Y C 1.581 177.361 175.900 -0.200 0.000 1.247 39 Y CA 1.851 59.839 58.100 -0.187 0.000 1.526 39 Y CB -0.399 38.004 38.460 -0.094 0.000 1.284 39 Y HN 0.859 nan 8.280 nan 0.000 0.586 40 G N 2.907 111.112 108.800 -0.992 0.000 2.176 40 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.232 40 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.232 40 G C 0.220 174.841 174.900 -0.464 0.000 0.986 40 G CA 0.056 44.672 45.100 -0.807 0.000 0.643 40 G HN 0.852 nan 8.290 nan 0.000 0.522 41 T N 1.591 115.886 114.554 -0.432 0.000 2.901 41 T HA 0.401 4.748 4.350 -0.005 0.000 0.301 41 T C -0.122 174.415 174.700 -0.272 0.000 1.012 41 T CA 0.274 62.151 62.100 -0.373 0.000 1.135 41 T CB 1.525 70.123 68.868 -0.451 0.000 0.936 41 T HN 0.234 nan 8.240 nan 0.000 0.539 42 D N 2.491 122.757 120.400 -0.223 0.000 2.422 42 D HA 0.124 4.761 4.640 -0.005 0.000 0.227 42 D C 0.803 177.019 176.300 -0.139 0.000 1.190 42 D CA -0.522 53.385 54.000 -0.156 0.000 0.905 42 D CB 0.758 41.485 40.800 -0.122 0.000 1.034 42 D HN 0.291 nan 8.370 nan 0.000 0.507 43 K N 2.956 123.281 120.400 -0.125 0.000 2.034 43 K HA -0.241 4.076 4.320 -0.005 0.000 0.214 43 K C 1.724 178.293 176.600 -0.052 0.000 1.051 43 K CA 1.430 57.661 56.287 -0.093 0.000 0.931 43 K CB -0.292 32.168 32.500 -0.067 0.000 0.715 43 K HN 0.477 nan 8.250 nan 0.000 0.446 44 E N 0.856 121.033 120.200 -0.039 0.000 2.058 44 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 44 E C 1.885 178.483 176.600 -0.003 0.000 0.997 44 E CA 1.439 57.830 56.400 -0.015 0.000 0.801 44 E CB 0.047 29.738 29.700 -0.015 0.000 0.746 44 E HN 0.100 nan 8.360 nan 0.000 0.450 45 V N 1.144 121.047 119.914 -0.018 0.000 2.343 45 V HA -0.249 3.868 4.120 -0.005 0.000 0.247 45 V C 2.432 178.542 176.094 0.027 0.000 1.051 45 V CA 1.609 63.910 62.300 0.001 0.000 1.036 45 V CB -0.538 31.267 31.823 -0.029 0.000 0.654 45 V HN 0.359 nan 8.190 nan 0.000 0.451 46 L N 0.892 122.099 121.223 -0.026 0.000 2.017 46 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 46 L C 2.243 179.166 176.870 0.089 0.000 1.073 46 L CA 1.938 56.769 54.840 -0.015 0.000 0.745 46 L CB -0.983 40.996 42.059 -0.133 0.000 0.894 46 L HN 0.316 nan 8.230 nan 0.000 0.432 47 N N 0.372 119.110 118.700 0.063 0.000 2.104 47 N HA -0.169 4.568 4.740 -0.005 0.000 0.190 47 N C 1.848 177.418 175.510 0.101 0.000 1.024 47 N CA 1.658 54.761 53.050 0.088 0.000 0.853 47 N CB -0.576 37.945 38.487 0.057 0.000 1.008 47 N HN 0.532 nan 8.380 nan 0.000 0.424 48 A N 0.372 123.244 122.820 0.086 0.000 1.902 48 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 48 A C 2.172 179.817 177.584 0.102 0.000 1.181 48 A CA 1.116 53.199 52.037 0.076 0.000 0.623 48 A CB -0.964 18.073 19.000 0.062 0.000 0.818 48 A HN 0.414 nan 8.150 nan 0.000 0.443 49 Y N 0.319 120.638 120.300 0.032 0.000 2.163 49 Y HA -0.145 4.402 4.550 -0.005 0.000 0.288 49 Y C 2.070 178.031 175.900 0.102 0.000 1.136 49 Y CA 1.832 59.962 58.100 0.049 0.000 1.147 49 Y CB -0.165 38.298 38.460 0.005 0.000 0.987 49 Y HN 0.256 nan 8.280 nan 0.000 0.509 50 I N -0.029 120.723 120.570 0.304 0.000 2.286 50 I HA -0.349 3.818 4.170 -0.005 0.000 0.248 50 I C 2.632 178.869 176.117 0.200 0.000 1.115 50 I CA 1.141 62.619 61.300 0.297 0.000 1.392 50 I CB -0.739 37.425 38.000 0.274 0.000 1.065 50 I HN 0.346 nan 8.210 nan 0.000 0.418 51 A N 1.003 123.889 122.820 0.110 0.000 1.877 51 A HA -0.224 4.092 4.320 -0.005 0.000 0.216 51 A C 2.334 179.908 177.584 -0.017 0.000 1.186 51 A CA 1.680 53.744 52.037 0.045 0.000 0.620 51 A CB -0.414 18.606 19.000 0.033 0.000 0.822 51 A HN 0.335 nan 8.150 nan 0.000 0.443 52 K N -1.703 118.671 120.400 -0.045 0.000 2.103 52 K HA -0.043 4.274 4.320 -0.005 0.000 0.204 52 K C 1.784 178.308 176.600 -0.128 0.000 1.052 52 K CA 1.220 57.445 56.287 -0.103 0.000 0.945 52 K CB -0.316 32.102 32.500 -0.137 0.000 0.722 52 K HN 0.482 nan 8.250 nan 0.000 0.443 53 F N 2.898 122.681 119.950 -0.278 0.000 2.095 53 F HA -0.220 4.304 4.527 -0.005 0.000 0.298 53 F C 1.756 177.375 175.800 -0.301 0.000 1.104 53 F CA 1.665 59.527 58.000 -0.230 0.000 1.232 53 F CB -0.050 38.903 39.000 -0.078 0.000 0.987 53 F HN -0.174 nan 8.300 nan 0.000 0.475 54 K N -0.436 119.692 120.400 -0.453 0.000 2.283 54 K HA -0.179 4.138 4.320 -0.005 0.000 0.202 54 K C 1.377 177.520 176.600 -0.763 0.000 1.048 54 K CA 1.227 56.947 56.287 -0.945 0.000 0.948 54 K CB -0.378 31.887 32.500 -0.390 0.000 0.742 54 K HN 0.271 nan 8.250 nan 0.000 0.458 55 N N 0.780 119.234 118.700 -0.410 0.000 2.280 55 N HA -0.056 4.681 4.740 -0.005 0.000 0.192 55 N C 0.460 175.826 175.510 -0.240 0.000 1.109 55 N CA 0.233 53.123 53.050 -0.267 0.000 0.855 55 N CB 0.223 38.618 38.487 -0.153 0.000 0.974 55 N HN -0.023 nan 8.380 nan 0.000 0.482 56 N N -0.106 118.412 118.700 -0.303 0.000 2.380 56 N HA 0.201 4.938 4.740 -0.005 0.000 0.255 56 N C 0.328 175.706 175.510 -0.219 0.000 1.158 56 N CA 0.419 53.346 53.050 -0.204 0.000 0.878 56 N CB -0.167 38.236 38.487 -0.140 0.000 1.138 56 N HN 0.195 nan 8.380 nan 0.000 0.509 57 G N 0.597 109.238 108.800 -0.265 0.000 2.179 57 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.257 57 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.257 57 G C -0.125 174.706 174.900 -0.116 0.000 1.010 57 G CA 0.296 45.315 45.100 -0.135 0.000 0.736 57 G HN 0.489 nan 8.290 nan 0.000 0.513 58 Y N -2.058 117.949 120.300 -0.489 0.000 3.389 58 Y HA -0.225 4.322 4.550 -0.005 0.000 0.213 58 Y C 0.933 176.544 175.900 -0.482 0.000 1.272 58 Y CA 1.619 59.164 58.100 -0.924 0.000 1.444 58 Y CB -1.609 36.574 38.460 -0.461 0.000 1.445 58 Y HN 0.643 nan 8.280 nan 0.000 0.583 59 K N -0.471 119.835 120.400 -0.157 0.000 2.385 59 K HA 0.569 4.886 4.320 -0.005 0.000 0.248 59 K C -2.692 174.145 176.600 0.396 0.000 0.955 59 K CA -2.255 54.152 56.287 0.201 0.000 0.816 59 K CB 1.909 34.464 32.500 0.092 0.000 1.250 59 K HN -0.288 nan 8.250 nan 0.000 0.434 60 P HA -0.026 nan 4.420 nan 0.000 0.267 60 P C -0.663 176.775 177.300 0.230 0.000 1.200 60 P CA 0.111 63.375 63.100 0.272 0.000 0.772 60 P CB 0.421 32.071 31.700 -0.084 0.000 0.855 61 L N 2.091 123.444 121.223 0.217 0.000 2.436 61 L HA 0.366 4.703 4.340 -0.005 0.000 0.265 61 L C 0.770 177.714 176.870 0.124 0.000 1.168 61 L CA -0.548 54.343 54.840 0.086 0.000 0.815 61 L CB 0.348 42.370 42.059 -0.062 0.000 1.109 61 L HN 0.201 nan 8.230 nan 0.000 0.462 62 V N -1.352 118.619 119.914 0.095 0.000 3.096 62 V HA 0.542 4.659 4.120 -0.005 0.000 0.319 62 V C -0.122 176.007 176.094 0.059 0.000 1.103 62 V CA -1.086 61.269 62.300 0.092 0.000 1.016 62 V CB 1.651 33.567 31.823 0.156 0.000 1.090 62 V HN 0.906 nan 8.190 nan 0.000 0.449 63 N N 1.140 119.860 118.700 0.035 0.000 2.322 63 N HA 0.059 4.796 4.740 -0.005 0.000 0.270 63 N C 0.981 176.457 175.510 -0.057 0.000 1.286 63 N CA 0.334 53.364 53.050 -0.033 0.000 0.948 63 N CB -0.061 38.330 38.487 -0.160 0.000 1.164 63 N HN 0.874 nan 8.380 nan 0.000 0.551 64 E N -1.193 118.952 120.200 -0.092 0.000 2.401 64 E HA -0.189 4.158 4.350 -0.005 0.000 0.199 64 E C -0.455 176.101 176.600 -0.073 0.000 1.023 64 E CA 1.182 57.538 56.400 -0.074 0.000 0.859 64 E CB -0.357 29.296 29.700 -0.079 0.000 0.780 64 E HN 0.591 nan 8.360 nan 0.000 0.523 65 D N 0.197 120.536 120.400 -0.102 0.000 2.395 65 D HA 0.159 4.796 4.640 -0.005 0.000 0.213 65 D C 0.844 177.135 176.300 -0.015 0.000 1.110 65 D CA 0.580 54.538 54.000 -0.071 0.000 0.835 65 D CB 0.800 41.533 40.800 -0.113 0.000 0.965 65 D HN 0.368 nan 8.370 nan 0.000 0.505 66 G N 1.641 110.445 108.800 0.006 0.000 2.147 66 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.244 66 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.244 66 G C 0.206 175.202 174.900 0.160 0.000 1.005 66 G CA 0.111 45.255 45.100 0.073 0.000 0.713 66 G HN 0.349 nan 8.290 nan 0.000 0.515 67 Q N -1.209 118.649 119.800 0.095 0.000 2.378 67 Q HA 0.776 5.113 4.340 -0.005 0.000 0.276 67 Q C 0.073 176.085 176.000 0.019 0.000 1.083 67 Q CA -0.635 55.231 55.803 0.105 0.000 0.856 67 Q CB 2.958 31.767 28.738 0.119 0.000 1.383 67 Q HN 0.817 nan 8.270 nan 0.000 0.458 68 V N -2.136 117.569 119.914 -0.348 0.000 3.001 68 V HA 0.750 4.867 4.120 -0.005 0.000 0.314 68 V C -1.075 174.582 176.094 -0.728 0.000 1.099 68 V CA -1.045 60.960 62.300 -0.492 0.000 0.989 68 V CB 2.114 33.376 31.823 -0.936 0.000 1.040 68 V HN 0.773 nan 8.190 nan 0.000 0.434 69 R N 1.543 121.599 120.500 -0.741 0.000 2.534 69 R HA 0.865 5.202 4.340 -0.005 0.000 0.301 69 R C -1.286 174.785 176.300 -0.381 0.000 0.961 69 R CA -0.344 55.267 56.100 -0.815 0.000 0.871 69 R CB 2.121 31.504 30.300 -1.527 0.000 1.170 69 R HN 1.351 nan 8.270 nan 0.000 0.446 70 V N -0.396 119.463 119.914 -0.092 0.000 3.114 70 V HA 0.701 4.818 4.120 -0.005 0.000 0.308 70 V C -0.962 175.177 176.094 0.075 0.000 1.168 70 V CA -0.704 61.598 62.300 0.005 0.000 1.015 70 V CB 2.304 34.175 31.823 0.081 0.000 1.050 70 V HN 0.709 nan 8.190 nan 0.000 0.433 71 S N 1.150 116.898 115.700 0.080 0.000 2.537 71 S HA 0.821 5.288 4.470 -0.005 0.000 0.301 71 S C -0.798 173.957 174.600 0.258 0.000 1.092 71 S CA -0.370 57.913 58.200 0.138 0.000 1.048 71 S CB 1.022 64.266 63.200 0.074 0.000 1.053 71 S HN 1.327 nan 8.310 nan 0.000 0.501 72 H N -0.295 118.864 119.070 0.147 0.000 2.985 72 H HA 0.794 5.347 4.556 -0.005 0.000 0.360 72 H C -1.651 173.769 175.328 0.154 0.000 1.221 72 H CA -1.253 54.912 56.048 0.196 0.000 1.121 72 H CB 0.939 30.937 29.762 0.395 0.000 1.854 72 H HN 0.429 nan 8.280 nan 0.000 0.551 73 L N 2.734 123.960 121.223 0.004 0.000 2.342 73 L HA 0.412 4.749 4.340 -0.005 0.000 0.276 73 L C -1.801 174.958 176.870 -0.185 0.000 0.997 73 L CA -0.800 53.965 54.840 -0.124 0.000 0.838 73 L CB 1.177 43.210 42.059 -0.043 0.000 1.224 73 L HN 0.674 nan 8.230 nan 0.000 0.416 74 L N 6.316 127.331 121.223 -0.346 0.000 2.307 74 L HA 0.674 5.011 4.340 -0.005 0.000 0.284 74 L C -1.216 175.546 176.870 -0.180 0.000 1.023 74 L CA -0.170 54.469 54.840 -0.336 0.000 0.810 74 L CB 1.373 43.170 42.059 -0.437 0.000 1.231 74 L HN 0.453 nan 8.230 nan 0.000 0.423 75 I N 5.131 125.612 120.570 -0.147 0.000 2.382 75 I HA 0.372 4.539 4.170 -0.005 0.000 0.285 75 I C 0.184 176.241 176.117 -0.100 0.000 1.007 75 I CA -0.516 60.736 61.300 -0.079 0.000 1.142 75 I CB 1.189 39.180 38.000 -0.015 0.000 1.289 75 I HN 0.691 nan 8.210 nan 0.000 0.453 76 K N 4.995 125.339 120.400 -0.093 0.000 2.117 76 K HA 0.407 4.724 4.320 -0.005 0.000 0.240 76 K C -0.156 176.409 176.600 -0.058 0.000 1.031 76 K CA -0.441 55.799 56.287 -0.078 0.000 0.909 76 K CB 0.877 33.335 32.500 -0.070 0.000 1.097 76 K HN 0.734 nan 8.250 nan 0.000 0.492 77 N N -1.375 117.299 118.700 -0.044 0.000 2.934 77 N HA 0.027 4.764 4.740 -0.005 0.000 0.253 77 N C -0.431 175.062 175.510 -0.027 0.000 1.466 77 N CA -0.885 52.145 53.050 -0.034 0.000 0.858 77 N CB 0.029 38.501 38.487 -0.025 0.000 1.459 77 N HN 0.450 nan 8.380 nan 0.000 0.532 78 N N -1.074 117.612 118.700 -0.024 0.000 2.609 78 N HA -0.160 4.577 4.740 -0.005 0.000 0.190 78 N C 0.082 175.585 175.510 -0.012 0.000 1.157 78 N CA 0.945 53.983 53.050 -0.020 0.000 0.918 78 N CB -0.305 38.171 38.487 -0.020 0.000 0.978 78 N HN 0.820 nan 8.380 nan 0.000 0.448 79 Q N -1.325 118.470 119.800 -0.008 0.000 2.139 79 Q HA 0.256 4.593 4.340 -0.005 0.000 0.219 79 Q C -0.553 175.449 176.000 0.003 0.000 0.805 79 Q CA -0.618 55.184 55.803 -0.002 0.000 1.024 79 Q CB 0.277 29.016 28.738 0.002 0.000 1.163 79 Q HN 0.256 nan 8.270 nan 0.000 0.485 80 S N 0.064 115.764 115.700 -0.000 0.000 2.718 80 S HA 0.589 5.056 4.470 -0.005 0.000 0.300 80 S C -0.061 174.541 174.600 0.003 0.000 1.117 80 S CA -0.998 57.205 58.200 0.006 0.000 1.002 80 S CB 1.696 64.896 63.200 -0.001 0.000 1.092 80 S HN 0.274 nan 8.310 nan 0.000 0.542 81 R N 0.623 121.128 120.500 0.009 0.000 2.738 81 R HA 0.215 4.552 4.340 -0.005 0.000 0.268 81 R C -0.068 176.233 176.300 0.001 0.000 1.062 81 R CA -0.193 55.911 56.100 0.006 0.000 1.158 81 R CB 0.009 30.315 30.300 0.011 0.000 1.046 81 R HN 0.842 nan 8.270 nan 0.000 0.493 82 K N 1.364 121.764 120.400 0.000 0.000 4.075 82 K HA -0.127 4.190 4.320 -0.005 0.000 0.278 82 K C -2.044 174.551 176.600 -0.008 0.000 0.862 82 K CA -0.067 56.220 56.287 -0.001 0.000 0.762 82 K CB -0.182 32.321 32.500 0.005 0.000 1.660 82 K HN 0.400 nan 8.250 nan 0.000 0.437 83 P HA -0.024 nan 4.420 nan 0.000 0.241 83 P C -1.138 176.142 177.300 -0.033 0.000 1.760 83 P CA 0.465 63.550 63.100 -0.025 0.000 1.081 83 P CB -0.245 31.441 31.700 -0.023 0.000 1.975 84 K N -0.082 120.297 120.400 -0.035 0.000 2.625 84 K HA 0.653 4.970 4.320 -0.005 0.000 0.284 84 K C -1.276 175.299 176.600 -0.042 0.000 0.984 84 K CA -0.822 55.438 56.287 -0.045 0.000 0.865 84 K CB 1.081 33.565 32.500 -0.027 0.000 1.468 84 K HN 0.156 nan 8.250 nan 0.000 0.407 85 S N -0.620 115.036 115.700 -0.073 0.000 2.636 85 S HA 0.320 4.787 4.470 -0.005 0.000 0.268 85 S C 0.398 174.939 174.600 -0.100 0.000 1.159 85 S CA -0.600 57.566 58.200 -0.057 0.000 0.815 85 S CB 0.118 63.234 63.200 -0.140 0.000 1.130 85 S HN 1.068 nan 8.310 nan 0.000 0.471 86 W N 2.008 123.266 121.300 -0.070 0.000 2.331 86 W HA -0.090 4.567 4.660 -0.005 0.000 0.291 86 W C 1.086 177.546 176.519 -0.099 0.000 1.214 86 W CA 1.861 59.161 57.345 -0.074 0.000 1.228 86 W CB -0.967 28.441 29.460 -0.087 0.000 1.135 86 W HN 0.950 nan 8.180 nan 0.000 0.537 87 K N 0.685 120.267 120.400 -1.362 0.000 2.393 87 K HA 0.207 4.524 4.320 -0.005 0.000 0.193 87 K C 0.379 176.639 176.600 -0.566 0.000 1.026 87 K CA 0.587 56.152 56.287 -1.204 0.000 1.064 87 K CB -0.031 31.433 32.500 -1.727 0.000 0.833 87 K HN -0.127 nan 8.250 nan 0.000 0.521 88 S N 2.466 117.920 115.700 -0.410 0.000 2.407 88 S HA 0.200 4.667 4.470 -0.005 0.000 0.166 88 S C -2.168 172.342 174.600 -0.150 0.000 1.445 88 S CA -0.977 57.084 58.200 -0.233 0.000 1.260 88 S CB 1.463 64.540 63.200 -0.206 0.000 1.401 88 S HN 0.142 nan 8.310 nan 0.000 0.379 89 P HA -0.077 nan 4.420 nan 0.000 0.220 89 P C 0.178 177.454 177.300 -0.041 0.000 1.148 89 P CA 1.121 64.189 63.100 -0.053 0.000 0.803 89 P CB 0.146 31.831 31.700 -0.026 0.000 0.782 90 D N -0.245 120.125 120.400 -0.050 0.000 2.325 90 D HA 0.296 4.933 4.640 -0.005 0.000 0.225 90 D C 1.070 177.346 176.300 -0.041 0.000 1.096 90 D CA 0.501 54.478 54.000 -0.038 0.000 0.844 90 D CB 0.317 41.095 40.800 -0.036 0.000 0.925 90 D HN 0.210 nan 8.370 nan 0.000 0.513 91 G N 0.751 109.520 108.800 -0.051 0.000 2.592 91 G HA2 -0.090 3.867 3.960 -0.005 0.000 0.685 91 G HA3 -0.090 3.867 3.960 -0.005 0.000 0.685 91 G C -0.972 173.891 174.900 -0.061 0.000 1.278 91 G CA -1.002 44.069 45.100 -0.048 0.000 0.822 91 G HN 0.109 nan 8.290 nan 0.000 0.652 92 I N 1.624 122.159 120.570 -0.058 0.000 2.354 92 I HA 0.426 4.593 4.170 -0.005 0.000 0.292 92 I C 1.277 177.365 176.117 -0.049 0.000 0.989 92 I CA -0.189 61.073 61.300 -0.065 0.000 1.188 92 I CB 1.964 39.922 38.000 -0.071 0.000 1.342 92 I HN 0.739 nan 8.210 nan 0.000 0.457 93 S N 4.891 120.562 115.700 -0.048 0.000 2.559 93 S HA 0.119 4.586 4.470 -0.005 0.000 0.226 93 S C 0.711 175.290 174.600 -0.035 0.000 1.000 93 S CA -0.652 57.526 58.200 -0.037 0.000 0.948 93 S CB 0.014 63.194 63.200 -0.035 0.000 0.870 93 S HN 0.715 nan 8.310 nan 0.000 0.497 94 R N 2.225 122.701 120.500 -0.041 0.000 2.679 94 R HA 0.333 4.670 4.340 -0.005 0.000 0.268 94 R C 0.263 176.544 176.300 -0.030 0.000 1.044 94 R CA 0.273 56.351 56.100 -0.037 0.000 1.105 94 R CB -0.293 29.981 30.300 -0.044 0.000 0.989 94 R HN 0.221 nan 8.270 nan 0.000 0.447 95 T N -0.793 113.746 114.554 -0.025 0.000 2.788 95 T HA 0.114 4.461 4.350 -0.005 0.000 0.280 95 T C 1.191 175.881 174.700 -0.017 0.000 0.984 95 T CA -0.599 61.490 62.100 -0.019 0.000 0.972 95 T CB 1.328 70.186 68.868 -0.016 0.000 1.039 95 T HN 0.834 nan 8.240 nan 0.000 0.530 96 R N 0.320 120.813 120.500 -0.011 0.000 2.083 96 R HA -0.150 4.187 4.340 -0.005 0.000 0.237 96 R C 1.683 177.980 176.300 -0.006 0.000 1.137 96 R CA 2.108 58.204 56.100 -0.005 0.000 0.951 96 R CB -0.612 29.690 30.300 0.002 0.000 0.851 96 R HN 0.748 nan 8.270 nan 0.000 0.434 97 D N 0.351 120.747 120.400 -0.008 0.000 2.117 97 D HA -0.166 4.471 4.640 -0.005 0.000 0.197 97 D C 1.737 178.027 176.300 -0.017 0.000 0.987 97 D CA 1.373 55.367 54.000 -0.009 0.000 0.829 97 D CB -0.103 40.691 40.800 -0.009 0.000 0.961 97 D HN 0.483 nan 8.370 nan 0.000 0.460 98 E N 0.657 120.844 120.200 -0.021 0.000 2.077 98 E HA -0.142 4.205 4.350 -0.005 0.000 0.193 98 E C 2.300 178.881 176.600 -0.033 0.000 0.989 98 E CA 1.337 57.719 56.400 -0.029 0.000 0.800 98 E CB 0.013 29.695 29.700 -0.031 0.000 0.746 98 E HN 0.230 nan 8.360 nan 0.000 0.452 99 S N 0.743 116.427 115.700 -0.026 0.000 2.383 99 S HA -0.117 4.350 4.470 -0.005 0.000 0.227 99 S C 2.060 176.650 174.600 -0.017 0.000 1.026 99 S CA 0.645 58.830 58.200 -0.024 0.000 0.981 99 S CB -0.405 62.781 63.200 -0.023 0.000 0.818 99 S HN 0.162 nan 8.310 nan 0.000 0.472 100 I N 1.354 121.918 120.570 -0.011 0.000 2.202 100 I HA -0.147 4.020 4.170 -0.005 0.000 0.242 100 I C 2.933 179.038 176.117 -0.020 0.000 1.091 100 I CA 1.144 62.442 61.300 -0.003 0.000 1.368 100 I CB -0.358 37.644 38.000 0.003 0.000 1.058 100 I HN 0.277 nan 8.210 nan 0.000 0.410 101 Q N 0.473 120.254 119.800 -0.032 0.000 2.124 101 Q HA -0.116 4.220 4.340 -0.005 0.000 0.202 101 Q C 2.289 178.236 176.000 -0.087 0.000 0.977 101 Q CA 1.567 57.341 55.803 -0.048 0.000 0.850 101 Q CB -0.307 28.404 28.738 -0.045 0.000 0.901 101 Q HN 0.565 nan 8.270 nan 0.000 0.429 102 I N 0.042 120.552 120.570 -0.100 0.000 2.179 102 I HA -0.275 3.892 4.170 -0.005 0.000 0.242 102 I C 2.123 178.083 176.117 -0.261 0.000 1.088 102 I CA 0.673 61.859 61.300 -0.190 0.000 1.357 102 I CB -0.209 37.717 38.000 -0.124 0.000 1.051 102 I HN 0.153 nan 8.210 nan 0.000 0.409 103 L N 0.805 121.983 121.223 -0.076 0.000 2.141 103 L HA -0.159 4.178 4.340 -0.005 0.000 0.209 103 L C 2.342 179.219 176.870 0.012 0.000 1.094 103 L CA 1.783 56.644 54.840 0.034 0.000 0.763 103 L CB -0.628 41.474 42.059 0.072 0.000 0.908 103 L HN 0.064 nan 8.230 nan 0.000 0.437 104 K N -0.590 119.795 120.400 -0.024 0.000 2.063 104 K HA -0.204 4.113 4.320 -0.005 0.000 0.208 104 K C 2.083 178.665 176.600 -0.029 0.000 1.048 104 K CA 1.585 57.863 56.287 -0.015 0.000 0.928 104 K CB -0.073 32.414 32.500 -0.021 0.000 0.713 104 K HN 0.347 nan 8.250 nan 0.000 0.442 105 K N -0.256 120.089 120.400 -0.092 0.000 2.057 105 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 105 K C 2.062 178.637 176.600 -0.041 0.000 1.050 105 K CA 1.092 57.319 56.287 -0.100 0.000 0.935 105 K CB -0.155 32.239 32.500 -0.177 0.000 0.715 105 K HN 0.228 nan 8.250 nan 0.000 0.439 106 H N 0.731 119.801 119.070 -0.000 0.000 2.353 106 H HA -0.122 4.433 4.556 -0.002 0.000 0.300 106 H C 2.101 177.431 175.328 0.003 0.000 1.090 106 H CA 1.067 57.117 56.048 0.003 0.000 1.327 106 H CB -0.381 29.385 29.762 0.005 0.000 1.383 106 H HN 0.051 nan 8.280 nan 0.000 0.508 107 L N 1.579 122.880 121.223 0.131 0.000 2.042 107 L HA -0.150 4.187 4.340 -0.005 0.000 0.210 107 L C 2.096 178.991 176.870 0.041 0.000 1.076 107 L CA 1.689 56.571 54.840 0.071 0.000 0.749 107 L CB -0.534 41.555 42.059 0.050 0.000 0.893 107 L HN 0.195 nan 8.230 nan 0.000 0.432 108 E N -0.783 119.435 120.200 0.029 0.000 2.110 108 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 108 E C 2.243 178.853 176.600 0.017 0.000 0.988 108 E CA 1.194 57.602 56.400 0.012 0.000 0.804 108 E CB -0.115 29.587 29.700 0.002 0.000 0.745 108 E HN 0.532 nan 8.360 nan 0.000 0.458 109 R N 0.207 120.729 120.500 0.037 0.000 2.115 109 R HA -0.014 4.323 4.340 -0.005 0.000 0.226 109 R C 2.346 178.663 176.300 0.028 0.000 1.100 109 R CA 0.672 56.794 56.100 0.037 0.000 0.980 109 R CB -0.108 30.231 30.300 0.064 0.000 0.875 109 R HN 0.196 nan 8.270 nan 0.000 0.445 110 I N 0.808 121.398 120.570 0.033 0.000 2.193 110 I HA -0.259 3.908 4.170 -0.005 0.000 0.240 110 I C 2.129 178.245 176.117 -0.001 0.000 1.084 110 I CA 1.254 62.564 61.300 0.016 0.000 1.365 110 I CB -0.187 37.826 38.000 0.020 0.000 1.064 110 I HN 0.106 nan 8.210 nan 0.000 0.410 111 L N 0.460 121.680 121.223 -0.006 0.000 2.191 111 L HA -0.173 4.164 4.340 -0.005 0.000 0.212 111 L C 2.663 179.513 176.870 -0.034 0.000 1.103 111 L CA 1.501 56.325 54.840 -0.027 0.000 0.769 111 L CB -0.674 41.367 42.059 -0.030 0.000 0.908 111 L HN 0.379 nan 8.230 nan 0.000 0.438 112 S N -0.758 114.930 115.700 -0.020 0.000 2.489 112 S HA 0.052 4.519 4.470 -0.005 0.000 0.228 112 S C 1.645 176.235 174.600 -0.017 0.000 0.995 112 S CA 0.595 58.782 58.200 -0.020 0.000 0.934 112 S CB 0.248 63.442 63.200 -0.010 0.000 0.771 112 S HN 0.554 nan 8.310 nan 0.000 0.522 113 G N 1.040 109.833 108.800 -0.012 0.000 2.175 113 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.244 113 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.244 113 G C 0.541 175.441 174.900 0.001 0.000 0.982 113 G CA 0.332 45.427 45.100 -0.008 0.000 0.641 113 G HN 0.559 nan 8.290 nan 0.000 0.527 114 E N -0.919 119.284 120.200 0.004 0.000 2.204 114 E HA 0.258 4.605 4.350 -0.005 0.000 0.195 114 E C 0.957 177.564 176.600 0.012 0.000 0.990 114 E CA 1.308 57.714 56.400 0.010 0.000 0.821 114 E CB 0.450 30.159 29.700 0.014 0.000 0.750 114 E HN 0.646 nan 8.360 nan 0.000 0.477 115 V N 0.057 119.978 119.914 0.011 0.000 3.204 115 V HA 0.195 4.312 4.120 -0.005 0.000 0.298 115 V C -1.717 174.379 176.094 0.004 0.000 1.328 115 V CA -1.043 61.263 62.300 0.009 0.000 1.035 115 V CB 2.310 34.142 31.823 0.015 0.000 1.095 115 V HN -0.172 nan 8.190 nan 0.000 0.442 116 K N 2.888 123.287 120.400 -0.001 0.000 2.118 116 K HA 0.389 4.706 4.320 -0.005 0.000 0.267 116 K C 0.759 177.354 176.600 -0.008 0.000 0.991 116 K CA -0.293 55.992 56.287 -0.004 0.000 0.916 116 K CB 1.733 34.231 32.500 -0.004 0.000 1.041 116 K HN 0.763 nan 8.250 nan 0.000 0.455 117 L N 2.185 123.405 121.223 -0.006 0.000 2.079 117 L HA -0.288 4.049 4.340 -0.005 0.000 0.210 117 L C 2.146 179.010 176.870 -0.010 0.000 1.081 117 L CA 2.100 56.935 54.840 -0.008 0.000 0.752 117 L CB -0.278 41.787 42.059 0.010 0.000 0.896 117 L HN 0.805 nan 8.230 nan 0.000 0.433 118 S N -1.226 114.472 115.700 -0.003 0.000 2.383 118 S HA -0.297 4.170 4.470 -0.005 0.000 0.229 118 S C 1.880 176.475 174.600 -0.009 0.000 1.030 118 S CA 1.476 59.674 58.200 -0.004 0.000 1.002 118 S CB -0.586 62.610 63.200 -0.007 0.000 0.829 118 S HN 0.666 nan 8.310 nan 0.000 0.467 119 E N 1.089 121.282 120.200 -0.011 0.000 2.072 119 E HA -0.053 4.294 4.350 -0.005 0.000 0.191 119 E C 2.123 178.715 176.600 -0.013 0.000 0.985 119 E CA 1.045 57.441 56.400 -0.008 0.000 0.801 119 E CB -0.197 29.501 29.700 -0.004 0.000 0.750 119 E HN 0.582 nan 8.360 nan 0.000 0.452 120 L N 0.430 121.627 121.223 -0.043 0.000 2.046 120 L HA -0.154 4.183 4.340 -0.005 0.000 0.208 120 L C 2.707 179.530 176.870 -0.078 0.000 1.077 120 L CA 1.019 55.796 54.840 -0.105 0.000 0.747 120 L CB -0.532 41.394 42.059 -0.222 0.000 0.896 120 L HN 0.207 nan 8.230 nan 0.000 0.432 121 A N 0.434 123.229 122.820 -0.042 0.000 1.940 121 A HA -0.297 4.020 4.320 -0.005 0.000 0.219 121 A C 1.998 179.641 177.584 0.099 0.000 1.176 121 A CA 2.230 54.274 52.037 0.012 0.000 0.631 121 A CB -0.838 18.174 19.000 0.019 0.000 0.814 121 A HN 0.512 nan 8.150 nan 0.000 0.446 122 N N -0.295 118.448 118.700 0.072 0.000 2.094 122 N HA -0.171 4.566 4.740 -0.005 0.000 0.191 122 N C 1.645 177.307 175.510 0.253 0.000 1.023 122 N CA 2.834 55.951 53.050 0.111 0.000 0.857 122 N CB -0.232 38.278 38.487 0.038 0.000 1.013 122 N HN 0.571 nan 8.380 nan 0.000 0.426 123 T N -4.412 110.273 114.554 0.219 0.000 2.969 123 T HA 0.247 4.594 4.350 -0.005 0.000 0.250 123 T C 1.081 175.934 174.700 0.254 0.000 1.021 123 T CA -0.069 62.217 62.100 0.310 0.000 1.003 123 T CB 0.153 69.125 68.868 0.173 0.000 1.040 123 T HN -0.015 nan 8.240 nan 0.000 0.492 124 E N 1.687 121.967 120.200 0.134 0.000 2.389 124 E HA 0.267 4.614 4.350 -0.005 0.000 0.199 124 E C 0.778 177.408 176.600 0.049 0.000 0.978 124 E CA 0.072 56.496 56.400 0.041 0.000 0.912 124 E CB 0.270 29.911 29.700 -0.098 0.000 0.907 124 E HN 0.435 nan 8.360 nan 0.000 0.494 125 S N 1.623 117.394 115.700 0.117 0.000 2.528 125 S HA 0.034 4.501 4.470 -0.005 0.000 0.277 125 S C 0.548 175.279 174.600 0.217 0.000 1.297 125 S CA -0.408 57.846 58.200 0.090 0.000 1.052 125 S CB 0.531 63.762 63.200 0.052 0.000 0.917 125 S HN -0.069 nan 8.310 nan 0.000 0.492 126 D N 2.685 123.125 120.400 0.065 0.000 2.349 126 D HA 0.050 4.687 4.640 -0.005 0.000 0.224 126 D C 0.560 176.966 176.300 0.177 0.000 1.029 126 D CA 0.198 54.235 54.000 0.061 0.000 0.879 126 D CB -0.082 40.682 40.800 -0.060 0.000 0.906 126 D HN 0.433 nan 8.370 nan 0.000 0.528 127 C N 1.155 120.561 119.300 0.176 0.000 2.398 127 C HA 0.197 4.654 4.460 -0.005 0.000 0.364 127 C C 2.398 177.543 174.990 0.258 0.000 1.219 127 C CA -0.217 58.914 59.018 0.188 0.000 2.312 127 C CB 0.781 28.625 27.740 0.174 0.000 2.428 127 C HN 0.330 nan 8.230 nan 0.000 0.564 128 S N 2.198 118.016 115.700 0.197 0.000 2.469 128 S HA -0.144 4.323 4.470 -0.005 0.000 0.238 128 S C 1.493 176.120 174.600 0.044 0.000 0.998 128 S CA 1.463 59.747 58.200 0.140 0.000 0.957 128 S CB -0.614 62.635 63.200 0.081 0.000 0.764 128 S HN 1.192 nan 8.310 nan 0.000 0.514 129 S N 1.676 117.424 115.700 0.080 0.000 2.603 129 S HA -0.077 4.390 4.470 -0.005 0.000 0.229 129 S C 1.519 176.094 174.600 -0.041 0.000 0.972 129 S CA 0.504 58.719 58.200 0.024 0.000 0.935 129 S CB -1.052 62.224 63.200 0.127 0.000 0.769 129 S HN 0.970 nan 8.310 nan 0.000 0.536 130 H N 2.404 121.402 119.070 -0.121 0.000 2.422 130 H HA -0.073 4.481 4.556 -0.005 0.000 0.298 130 H C 1.234 176.427 175.328 -0.226 0.000 1.098 130 H CA 1.594 57.540 56.048 -0.169 0.000 1.315 130 H CB -0.659 28.954 29.762 -0.250 0.000 1.382 130 H HN 0.589 nan 8.280 nan 0.000 0.523 131 D N -0.042 119.701 120.400 -1.094 0.000 2.325 131 D HA 0.010 4.647 4.640 -0.005 0.000 0.234 131 D C 0.779 176.865 176.300 -0.358 0.000 1.122 131 D CA -0.119 53.414 54.000 -0.778 0.000 0.850 131 D CB -0.047 40.236 40.800 -0.860 0.000 0.921 131 D HN 0.414 nan 8.370 nan 0.000 0.513 132 R N -0.171 120.182 120.500 -0.244 0.000 2.668 132 R HA 0.331 4.668 4.340 -0.005 0.000 0.435 132 R C 0.722 176.976 176.300 -0.077 0.000 1.059 132 R CA 0.113 56.135 56.100 -0.130 0.000 1.073 132 R CB 0.766 31.010 30.300 -0.093 0.000 1.401 132 R HN 0.202 nan 8.270 nan 0.000 0.590 133 G N 0.702 109.453 108.800 -0.082 0.000 2.203 133 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.263 133 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.263 133 G C 0.833 175.736 174.900 0.005 0.000 1.012 133 G CA 0.730 45.808 45.100 -0.036 0.000 0.749 133 G HN 0.659 nan 8.290 nan 0.000 0.512 134 G N -1.015 107.798 108.800 0.023 0.000 2.179 134 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.260 134 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.260 134 G C 0.227 175.218 174.900 0.151 0.000 0.977 134 G CA 1.008 46.176 45.100 0.113 0.000 0.641 134 G HN 1.590 nan 8.290 nan 0.000 0.533 135 D N -0.003 120.434 120.400 0.062 0.000 2.425 135 D HA 0.383 5.020 4.640 -0.005 0.000 0.247 135 D C 1.548 177.872 176.300 0.041 0.000 1.147 135 D CA 0.009 54.032 54.000 0.039 0.000 0.879 135 D CB 0.281 41.078 40.800 -0.005 0.000 1.179 135 D HN 0.144 nan 8.370 nan 0.000 0.456 136 L N 2.977 124.224 121.223 0.039 0.000 2.664 136 L HA 0.359 4.696 4.340 -0.005 0.000 0.233 136 L C 1.364 178.274 176.870 0.066 0.000 1.113 136 L CA 0.164 55.009 54.840 0.010 0.000 0.896 136 L CB -0.520 41.489 42.059 -0.082 0.000 1.163 136 L HN 0.771 nan 8.230 nan 0.000 0.497 137 G N 0.339 109.163 108.800 0.041 0.000 2.782 137 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.228 137 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.228 137 G C -0.550 174.384 174.900 0.055 0.000 1.372 137 G CA -0.733 44.386 45.100 0.032 0.000 0.862 137 G HN -0.071 nan 8.290 nan 0.000 0.547 138 F N 0.667 120.680 119.950 0.105 0.000 2.429 138 F HA 0.673 5.198 4.527 -0.004 0.000 0.348 138 F C 0.958 176.855 175.800 0.161 0.000 1.109 138 F CA 0.779 58.787 58.000 0.013 0.000 1.232 138 F CB 0.957 39.940 39.000 -0.029 0.000 1.157 138 F HN 0.592 nan 8.300 nan 0.000 0.564 139 F N -1.057 119.038 119.950 0.242 0.000 2.631 139 F HA 0.733 5.257 4.527 -0.005 0.000 0.308 139 F C -0.840 175.141 175.800 0.302 0.000 1.097 139 F CA -1.249 56.876 58.000 0.209 0.000 0.952 139 F CB 0.698 39.791 39.000 0.155 0.000 1.307 139 F HN 0.196 nan 8.300 nan 0.000 0.450 140 S N 0.521 116.490 115.700 0.447 0.000 2.713 140 S HA 0.440 4.907 4.470 -0.005 0.000 0.283 140 S C -0.522 174.322 174.600 0.407 0.000 1.161 140 S CA -1.122 57.307 58.200 0.381 0.000 0.999 140 S CB 0.990 64.311 63.200 0.201 0.000 1.039 140 S HN 0.534 nan 8.310 nan 0.000 0.548 141 K N 0.557 121.021 120.400 0.107 0.000 2.382 141 K HA 0.356 4.673 4.320 -0.005 0.000 0.275 141 K C 1.132 177.752 176.600 0.032 0.000 1.009 141 K CA 0.730 56.955 56.287 -0.104 0.000 0.970 141 K CB 0.183 32.451 32.500 -0.387 0.000 0.934 141 K HN 0.961 nan 8.250 nan 0.000 0.479 142 G N 1.340 110.169 108.800 0.049 0.000 2.195 142 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.246 142 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.246 142 G C 0.783 175.722 174.900 0.066 0.000 0.984 142 G CA 0.589 45.715 45.100 0.044 0.000 0.633 142 G HN 0.680 nan 8.290 nan 0.000 0.525 143 Q N -0.966 118.905 119.800 0.117 0.000 2.324 143 Q HA 0.374 4.711 4.340 -0.005 0.000 0.207 143 Q C 1.416 177.412 176.000 -0.007 0.000 0.928 143 Q CA 0.261 56.111 55.803 0.078 0.000 0.890 143 Q CB 0.010 28.834 28.738 0.144 0.000 1.001 143 Q HN 0.482 nan 8.270 nan 0.000 0.517 144 M N 0.910 120.507 119.600 -0.005 0.000 2.649 144 M HA 0.284 4.761 4.480 -0.005 0.000 0.294 144 M C -0.245 176.040 176.300 -0.025 0.000 1.206 144 M CA -0.378 54.843 55.300 -0.132 0.000 0.928 144 M CB 1.072 33.528 32.600 -0.239 0.000 1.571 144 M HN 0.078 nan 8.290 nan 0.000 0.501 145 Q N 0.845 120.609 119.800 -0.061 0.000 2.361 145 Q HA 0.033 4.370 4.340 -0.005 0.000 0.276 145 Q C -1.573 174.480 176.000 0.089 0.000 1.022 145 Q CA -1.239 54.571 55.803 0.013 0.000 0.898 145 Q CB 0.076 28.816 28.738 0.005 0.000 1.246 145 Q HN 0.308 nan 8.270 nan 0.000 0.410 146 P HA -0.217 nan 4.420 nan 0.000 0.217 146 P C -1.590 175.768 177.300 0.097 0.000 1.162 146 P CA 1.769 64.915 63.100 0.077 0.000 0.901 146 P CB -0.727 31.003 31.700 0.050 0.000 0.793 147 P HA -0.139 nan 4.420 nan 0.000 0.218 147 P C 1.465 178.818 177.300 0.089 0.000 1.149 147 P CA 1.010 64.159 63.100 0.083 0.000 0.817 147 P CB -0.448 31.301 31.700 0.081 0.000 0.785 148 F N 0.731 120.651 119.950 -0.051 0.000 2.163 148 F HA -0.085 4.439 4.527 -0.006 0.000 0.297 148 F C 2.314 178.141 175.800 0.046 0.000 1.094 148 F CA 1.320 59.262 58.000 -0.097 0.000 1.290 148 F CB -0.284 38.578 39.000 -0.230 0.000 1.017 148 F HN -0.128 nan 8.300 nan 0.000 0.483 149 E N 0.141 120.540 120.200 0.331 0.000 2.051 149 E HA -0.310 4.037 4.350 -0.005 0.000 0.192 149 E C 2.137 178.936 176.600 0.332 0.000 0.991 149 E CA 1.474 58.132 56.400 0.431 0.000 0.799 149 E CB -0.239 29.652 29.700 0.318 0.000 0.748 149 E HN 0.455 nan 8.360 nan 0.000 0.449 150 E N 0.803 121.103 120.200 0.168 0.000 2.038 150 E HA -0.210 4.137 4.350 -0.005 0.000 0.195 150 E C 1.768 178.419 176.600 0.084 0.000 1.000 150 E CA 1.917 58.385 56.400 0.112 0.000 0.803 150 E CB -0.505 29.233 29.700 0.064 0.000 0.750 150 E HN 0.339 nan 8.360 nan 0.000 0.448 151 A N 1.013 123.835 122.820 0.003 0.000 1.858 151 A HA -0.043 4.274 4.320 -0.005 0.000 0.216 151 A C 2.536 180.066 177.584 -0.091 0.000 1.190 151 A CA 2.546 54.538 52.037 -0.074 0.000 0.617 151 A CB -1.353 17.541 19.000 -0.177 0.000 0.827 151 A HN 0.448 nan 8.150 nan 0.000 0.443 152 A N -1.082 121.660 122.820 -0.130 0.000 1.873 152 A HA -0.109 4.208 4.320 -0.005 0.000 0.218 152 A C 1.890 179.379 177.584 -0.157 0.000 1.193 152 A CA 1.743 53.692 52.037 -0.146 0.000 0.629 152 A CB -0.878 18.126 19.000 0.006 0.000 0.826 152 A HN 0.499 nan 8.150 nan 0.000 0.447 153 F N 0.073 120.011 119.950 -0.020 0.000 2.699 153 F HA 0.026 4.549 4.527 -0.005 0.000 0.298 153 F C 1.724 177.496 175.800 -0.045 0.000 1.154 153 F CA 0.660 58.644 58.000 -0.026 0.000 1.457 153 F CB 0.018 39.024 39.000 0.009 0.000 1.106 153 F HN 0.222 nan 8.300 nan 0.000 0.585 154 N N 0.187 118.928 118.700 0.068 0.000 2.230 154 N HA 0.187 4.924 4.740 -0.005 0.000 0.202 154 N C -0.057 175.385 175.510 -0.114 0.000 1.119 154 N CA 0.216 53.265 53.050 -0.000 0.000 0.851 154 N CB 0.616 39.121 38.487 0.029 0.000 0.990 154 N HN 0.210 nan 8.380 nan 0.000 0.497 155 L N 0.784 121.923 121.223 -0.140 0.000 2.334 155 L HA 0.314 4.651 4.340 -0.005 0.000 0.275 155 L C 0.349 177.092 176.870 -0.211 0.000 1.036 155 L CA -0.660 54.087 54.840 -0.156 0.000 0.807 155 L CB 1.254 43.244 42.059 -0.114 0.000 1.231 155 L HN 0.055 nan 8.230 nan 0.000 0.438 156 H N 0.965 120.022 119.070 -0.021 0.000 2.496 156 H HA 0.251 4.804 4.556 -0.005 0.000 0.342 156 H C -0.458 174.827 175.328 -0.071 0.000 1.170 156 H CA -0.680 55.349 56.048 -0.032 0.000 1.274 156 H CB 2.118 31.814 29.762 -0.109 0.000 1.538 156 H HN 0.190 nan 8.280 nan 0.000 0.542 157 V N 1.573 121.514 119.914 0.045 0.000 2.557 157 V HA 0.098 4.215 4.120 -0.005 0.000 0.301 157 V C 1.380 177.457 176.094 -0.029 0.000 1.026 157 V CA 1.760 64.051 62.300 -0.016 0.000 1.137 157 V CB 0.447 32.261 31.823 -0.015 0.000 0.917 157 V HN 1.186 nan 8.190 nan 0.000 0.484 158 G N 3.577 112.359 108.800 -0.029 0.000 2.232 158 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.226 158 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.226 158 G C 0.211 175.103 174.900 -0.014 0.000 0.996 158 G CA 0.204 45.291 45.100 -0.022 0.000 0.626 158 G HN 0.738 nan 8.290 nan 0.000 0.509 159 E N 0.445 120.641 120.200 -0.008 0.000 2.343 159 E HA 0.530 4.877 4.350 -0.005 0.000 0.269 159 E C -0.208 176.378 176.600 -0.023 0.000 1.047 159 E CA -0.497 55.898 56.400 -0.007 0.000 0.874 159 E CB 1.232 30.941 29.700 0.016 0.000 1.033 159 E HN 0.129 nan 8.360 nan 0.000 0.409 160 V N 3.776 123.676 119.914 -0.023 0.000 2.459 160 V HA 0.205 4.322 4.120 -0.005 0.000 0.295 160 V C 0.281 176.362 176.094 -0.022 0.000 1.029 160 V CA -0.569 61.719 62.300 -0.021 0.000 0.874 160 V CB 1.417 33.231 31.823 -0.015 0.000 0.985 160 V HN 0.842 nan 8.190 nan 0.000 0.438 161 S N 4.834 120.519 115.700 -0.025 0.000 2.655 161 S HA 0.430 4.897 4.470 -0.005 0.000 0.265 161 S C 0.044 174.641 174.600 -0.004 0.000 1.240 161 S CA -0.654 57.530 58.200 -0.026 0.000 0.986 161 S CB 0.864 64.032 63.200 -0.054 0.000 0.985 161 S HN 0.681 nan 8.310 nan 0.000 0.562 162 N N -0.244 118.456 118.700 0.000 0.000 2.495 162 N HA 0.393 5.130 4.740 -0.005 0.000 0.294 162 N C -0.186 175.342 175.510 0.031 0.000 1.276 162 N CA -0.595 52.463 53.050 0.014 0.000 0.973 162 N CB 0.126 38.620 38.487 0.012 0.000 1.143 162 N HN 0.627 nan 8.380 nan 0.000 0.589 163 I N 1.807 122.403 120.570 0.043 0.000 2.598 163 I HA 0.003 4.170 4.170 -0.005 0.000 0.284 163 I C -0.053 176.108 176.117 0.074 0.000 1.140 163 I CA 0.294 61.636 61.300 0.069 0.000 1.420 163 I CB 0.207 38.245 38.000 0.063 0.000 1.387 163 I HN 0.130 nan 8.210 nan 0.000 0.553 164 I N 6.696 127.334 120.570 0.112 0.000 2.404 164 I HA 0.313 4.480 4.170 -0.005 0.000 0.293 164 I C 0.078 176.319 176.117 0.206 0.000 0.992 164 I CA -0.467 60.898 61.300 0.107 0.000 1.149 164 I CB 1.462 39.481 38.000 0.031 0.000 1.315 164 I HN 0.614 nan 8.210 nan 0.000 0.446 165 E N 4.474 124.769 120.200 0.159 0.000 2.166 165 E HA 0.579 4.926 4.350 -0.005 0.000 0.275 165 E C -0.574 176.138 176.600 0.187 0.000 0.941 165 E CA -0.329 56.183 56.400 0.187 0.000 0.784 165 E CB 1.546 31.314 29.700 0.113 0.000 1.115 165 E HN 0.788 nan 8.360 nan 0.000 0.399 166 T N 0.787 115.492 114.554 0.252 0.000 2.693 166 T HA 0.300 4.647 4.350 -0.005 0.000 0.278 166 T C 0.633 175.427 174.700 0.156 0.000 0.994 166 T CA -0.818 61.405 62.100 0.205 0.000 1.033 166 T CB 0.856 69.886 68.868 0.269 0.000 1.342 166 T HN 0.349 nan 8.240 nan 0.000 0.538 167 N N 0.164 118.932 118.700 0.114 0.000 2.521 167 N HA 0.079 4.816 4.740 -0.005 0.000 0.188 167 N C 1.281 176.833 175.510 0.069 0.000 1.146 167 N CA 0.364 53.458 53.050 0.073 0.000 0.893 167 N CB -0.104 38.412 38.487 0.048 0.000 0.975 167 N HN 0.520 nan 8.380 nan 0.000 0.451 168 S N -0.837 114.929 115.700 0.111 0.000 2.503 168 S HA 0.359 4.826 4.470 -0.005 0.000 0.215 168 S C 1.149 175.750 174.600 0.002 0.000 1.003 168 S CA 0.303 58.544 58.200 0.067 0.000 0.910 168 S CB 1.042 64.307 63.200 0.108 0.000 0.790 168 S HN 0.577 nan 8.310 nan 0.000 0.514 169 G N 0.957 109.772 108.800 0.026 0.000 2.288 169 G HA2 0.147 4.104 3.960 -0.005 0.000 0.227 169 G HA3 0.147 4.104 3.960 -0.005 0.000 0.227 169 G C -1.263 173.629 174.900 -0.013 0.000 1.339 169 G CA -0.397 44.676 45.100 -0.045 0.000 1.057 169 G HN 0.726 nan 8.290 nan 0.000 0.470 170 V N -1.534 118.336 119.914 -0.074 0.000 2.581 170 V HA 0.933 5.050 4.120 -0.005 0.000 0.303 170 V C -0.212 175.879 176.094 -0.006 0.000 1.041 170 V CA -0.788 61.551 62.300 0.065 0.000 0.907 170 V CB 1.254 33.114 31.823 0.062 0.000 0.994 170 V HN 1.030 nan 8.190 nan 0.000 0.442 171 H N 3.523 122.672 119.070 0.132 0.000 2.894 171 H HA 0.700 5.253 4.556 -0.005 0.000 0.368 171 H C -1.253 174.145 175.328 0.118 0.000 1.181 171 H CA -1.004 55.141 56.048 0.162 0.000 1.146 171 H CB 3.055 33.034 29.762 0.362 0.000 1.839 171 H HN 0.563 nan 8.280 nan 0.000 0.557 172 I N 2.352 123.073 120.570 0.253 0.000 2.465 172 I HA 0.183 4.350 4.170 -0.005 0.000 0.291 172 I C -1.107 175.103 176.117 0.155 0.000 1.014 172 I CA -0.782 60.604 61.300 0.144 0.000 1.093 172 I CB 1.883 39.942 38.000 0.099 0.000 1.267 172 I HN 0.096 nan 8.210 nan 0.000 0.431 173 L N 5.468 126.727 121.223 0.061 0.000 2.333 173 L HA 0.537 4.874 4.340 -0.005 0.000 0.269 173 L C -0.378 176.493 176.870 0.001 0.000 1.010 173 L CA -0.341 54.514 54.840 0.025 0.000 0.818 173 L CB 1.680 43.637 42.059 -0.169 0.000 1.306 173 L HN 0.514 nan 8.230 nan 0.000 0.430 174 Q N 2.286 122.093 119.800 0.011 0.000 2.292 174 Q HA 0.430 4.767 4.340 -0.005 0.000 0.270 174 Q C -0.995 174.983 176.000 -0.036 0.000 1.024 174 Q CA -0.786 55.010 55.803 -0.012 0.000 0.768 174 Q CB 1.733 30.472 28.738 0.003 0.000 1.250 174 Q HN 0.569 nan 8.270 nan 0.000 0.447 175 R N 1.907 122.369 120.500 -0.063 0.000 2.298 175 R HA 0.204 4.541 4.340 -0.005 0.000 0.310 175 R C 0.401 176.648 176.300 -0.088 0.000 1.068 175 R CA 0.695 56.736 56.100 -0.099 0.000 0.957 175 R CB 0.632 30.863 30.300 -0.115 0.000 1.003 175 R HN 0.800 nan 8.270 nan 0.000 0.454 176 T N -0.025 114.455 114.554 -0.125 0.000 3.003 176 T HA 0.355 4.702 4.350 -0.005 0.000 0.261 176 T C 0.535 175.163 174.700 -0.120 0.000 1.003 176 T CA 0.077 62.112 62.100 -0.109 0.000 0.917 176 T CB 0.894 69.695 68.868 -0.110 0.000 1.084 176 T HN 0.598 nan 8.240 nan 0.000 0.522 177 G N 0.000 108.698 108.800 -0.170 0.000 5.446 177 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 177 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 177 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925