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 2bkc_1_L DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.117 176.094 0.038 0.000 1.182 7 V CA 0.000 62.329 62.300 0.048 0.000 1.235 7 V CB 0.000 31.876 31.823 0.088 0.000 1.184 8 D N 1.926 122.354 120.400 0.046 0.000 2.478 8 D HA 0.421 5.064 4.640 0.005 0.000 0.263 8 D C 0.882 177.219 176.300 0.061 0.000 1.153 8 D CA 0.519 54.538 54.000 0.032 0.000 1.038 8 D CB 1.945 42.758 40.800 0.021 0.000 1.120 8 D HN 0.586 nan 8.370 nan 0.000 0.564 9 T N 0.280 114.857 114.554 0.039 0.000 2.720 9 T HA -0.144 4.209 4.350 0.005 0.000 0.268 9 T C 1.692 176.450 174.700 0.096 0.000 1.037 9 T CA 1.497 63.636 62.100 0.065 0.000 1.144 9 T CB -0.137 68.743 68.868 0.019 0.000 0.864 9 T HN 0.432 nan 8.240 nan 0.000 0.444 10 K N 0.853 121.280 120.400 0.044 0.000 2.063 10 K HA -0.118 4.205 4.320 0.005 0.000 0.208 10 K C 2.423 179.025 176.600 0.002 0.000 1.048 10 K CA 1.292 57.585 56.287 0.009 0.000 0.928 10 K CB -0.122 32.370 32.500 -0.013 0.000 0.713 10 K HN 0.462 nan 8.250 nan 0.000 0.442 11 E N 0.008 120.236 120.200 0.046 0.000 2.072 11 E HA -0.158 4.195 4.350 0.005 0.000 0.190 11 E C 1.856 178.520 176.600 0.105 0.000 0.982 11 E CA 0.795 57.234 56.400 0.065 0.000 0.803 11 E CB -0.102 29.655 29.700 0.094 0.000 0.755 11 E HN 0.211 nan 8.360 nan 0.000 0.453 12 F N 1.289 121.247 119.950 0.014 0.000 2.102 12 F HA -0.219 4.310 4.527 0.005 0.000 0.298 12 F C 1.951 177.773 175.800 0.037 0.000 1.105 12 F CA 0.926 58.940 58.000 0.023 0.000 1.239 12 F CB -0.113 38.876 39.000 -0.018 0.000 0.991 12 F HN -0.028 nan 8.300 nan 0.000 0.474 13 L N 0.931 122.154 121.223 0.001 0.000 2.012 13 L HA -0.255 4.088 4.340 0.005 0.000 0.210 13 L C 2.262 179.037 176.870 -0.158 0.000 1.073 13 L CA 1.669 56.453 54.840 -0.092 0.000 0.748 13 L CB -1.642 40.423 42.059 0.010 0.000 0.891 13 L HN 0.195 nan 8.230 nan 0.000 0.431 14 N N -1.539 117.070 118.700 -0.151 0.000 2.166 14 N HA -0.218 4.525 4.740 0.005 0.000 0.186 14 N C 2.001 177.507 175.510 -0.005 0.000 1.019 14 N CA 0.924 53.826 53.050 -0.247 0.000 0.856 14 N CB -0.204 37.894 38.487 -0.649 0.000 0.993 14 N HN 0.456 nan 8.380 nan 0.000 0.426 15 H N 0.371 119.408 119.070 -0.055 0.000 2.352 15 H HA -0.062 4.497 4.556 0.005 0.000 0.299 15 H C 1.081 176.348 175.328 -0.100 0.000 1.097 15 H CA 1.316 57.359 56.048 -0.007 0.000 1.311 15 H CB 0.493 30.200 29.762 -0.092 0.000 1.377 15 H HN 0.235 nan 8.280 nan 0.000 0.504 16 Q N 0.246 119.925 119.800 -0.203 0.000 2.230 16 Q HA -0.050 4.293 4.340 0.005 0.000 0.202 16 Q C 2.726 178.653 176.000 -0.121 0.000 0.963 16 Q CA 0.507 56.213 55.803 -0.162 0.000 0.866 16 Q CB -0.454 28.161 28.738 -0.204 0.000 0.931 16 Q HN 0.344 nan 8.270 nan 0.000 0.452 17 V N 1.380 121.226 119.914 -0.114 0.000 2.332 17 V HA -0.292 3.831 4.120 0.005 0.000 0.248 17 V C 2.341 178.254 176.094 -0.301 0.000 1.055 17 V CA 1.895 64.106 62.300 -0.150 0.000 1.038 17 V CB -1.114 30.671 31.823 -0.062 0.000 0.651 17 V HN 0.334 nan 8.190 nan 0.000 0.450 18 A N 0.323 123.049 122.820 -0.157 0.000 1.855 18 A HA -0.218 4.105 4.320 0.005 0.000 0.215 18 A C 2.102 179.550 177.584 -0.226 0.000 1.191 18 A CA 1.984 53.912 52.037 -0.181 0.000 0.613 18 A CB -0.739 18.239 19.000 -0.035 0.000 0.829 18 A HN 0.562 nan 8.150 nan 0.000 0.442 19 N N -0.054 118.519 118.700 -0.211 0.000 2.061 19 N HA -0.137 4.606 4.740 0.005 0.000 0.193 19 N C 1.449 176.897 175.510 -0.103 0.000 1.030 19 N CA 1.336 54.296 53.050 -0.151 0.000 0.856 19 N CB -0.477 37.937 38.487 -0.121 0.000 1.023 19 N HN 0.285 nan 8.380 nan 0.000 0.424 20 L N 1.573 122.732 121.223 -0.107 0.000 2.109 20 L HA 0.029 4.372 4.340 0.005 0.000 0.207 20 L C 1.766 178.565 176.870 -0.117 0.000 1.086 20 L CA 1.158 55.972 54.840 -0.042 0.000 0.760 20 L CB -1.134 40.914 42.059 -0.018 0.000 0.910 20 L HN 0.214 nan 8.230 nan 0.000 0.437 21 N N -0.677 117.852 118.700 -0.286 0.000 2.381 21 N HA -0.101 4.642 4.740 0.005 0.000 0.182 21 N C 1.809 177.252 175.510 -0.113 0.000 1.025 21 N CA 0.933 53.796 53.050 -0.310 0.000 0.888 21 N CB 0.365 38.378 38.487 -0.790 0.000 0.965 21 N HN 0.183 nan 8.380 nan 0.000 0.438 22 V N 0.577 120.448 119.914 -0.072 0.000 2.346 22 V HA -0.135 3.988 4.120 0.005 0.000 0.244 22 V C 1.963 178.072 176.094 0.024 0.000 1.037 22 V CA 0.931 63.235 62.300 0.007 0.000 1.029 22 V CB -0.594 31.235 31.823 0.011 0.000 0.663 22 V HN 0.124 nan 8.190 nan 0.000 0.454 23 F N 1.297 121.144 119.950 -0.172 0.000 2.171 23 F HA -0.193 4.338 4.527 0.005 0.000 0.300 23 F C 2.467 178.132 175.800 -0.225 0.000 1.090 23 F CA 2.158 60.020 58.000 -0.230 0.000 1.293 23 F CB -0.746 38.059 39.000 -0.325 0.000 1.013 23 F HN 0.082 nan 8.300 nan 0.000 0.486 24 T N -0.163 114.249 114.554 -0.237 0.000 2.684 24 T HA -0.162 4.191 4.350 0.005 0.000 0.267 24 T C 2.200 176.787 174.700 -0.187 0.000 1.036 24 T CA 1.844 63.754 62.100 -0.317 0.000 1.148 24 T CB -0.531 68.158 68.868 -0.298 0.000 0.863 24 T HN 0.097 nan 8.240 nan 0.000 0.436 25 V N 1.409 121.265 119.914 -0.096 0.000 2.343 25 V HA -0.127 3.996 4.120 0.005 0.000 0.247 25 V C 2.473 178.490 176.094 -0.129 0.000 1.051 25 V CA 1.683 63.951 62.300 -0.053 0.000 1.036 25 V CB -0.513 31.337 31.823 0.045 0.000 0.654 25 V HN 0.455 nan 8.190 nan 0.000 0.451 26 K N -0.123 120.191 120.400 -0.142 0.000 2.103 26 K HA -0.180 4.143 4.320 0.005 0.000 0.207 26 K C 2.059 178.495 176.600 -0.274 0.000 1.048 26 K CA 1.673 57.867 56.287 -0.155 0.000 0.930 26 K CB -0.220 32.222 32.500 -0.097 0.000 0.716 26 K HN 0.417 nan 8.250 nan 0.000 0.444 27 I N 0.414 120.727 120.570 -0.428 0.000 2.252 27 I HA -0.266 3.907 4.170 0.005 0.000 0.245 27 I C 2.194 178.097 176.117 -0.356 0.000 1.102 27 I CA 1.027 62.061 61.300 -0.443 0.000 1.385 27 I CB -0.258 37.432 38.000 -0.516 0.000 1.064 27 I HN 0.238 nan 8.210 nan 0.000 0.414 28 H N 0.231 118.980 119.070 -0.535 0.000 2.387 28 H HA -0.219 4.339 4.556 0.004 0.000 0.299 28 H C 2.099 176.830 175.328 -0.995 0.000 1.099 28 H CA 1.542 56.958 56.048 -1.053 0.000 1.315 28 H CB -0.373 28.499 29.762 -1.485 0.000 1.380 28 H HN 0.438 nan 8.280 nan 0.000 0.513 29 Q N 0.345 119.929 119.800 -0.359 0.000 2.061 29 Q HA -0.125 4.218 4.340 0.005 0.000 0.204 29 Q C 2.299 178.323 176.000 0.039 0.000 0.984 29 Q CA 1.596 57.395 55.803 -0.007 0.000 0.846 29 Q CB -0.110 28.672 28.738 0.074 0.000 0.902 29 Q HN 0.430 nan 8.270 nan 0.000 0.421 30 I N 0.211 120.737 120.570 -0.073 0.000 2.179 30 I HA -0.306 3.867 4.170 0.005 0.000 0.242 30 I C 2.595 178.703 176.117 -0.014 0.000 1.088 30 I CA 1.323 62.594 61.300 -0.049 0.000 1.357 30 I CB -0.515 37.406 38.000 -0.132 0.000 1.051 30 I HN 0.388 nan 8.210 nan 0.000 0.409 31 H N 0.474 119.406 119.070 -0.230 0.000 2.290 31 H HA -0.228 4.331 4.556 0.004 0.000 0.298 31 H C 1.928 177.211 175.328 -0.074 0.000 1.087 31 H CA 1.837 57.746 56.048 -0.231 0.000 1.291 31 H CB -0.317 29.253 29.762 -0.320 0.000 1.369 31 H HN 0.293 nan 8.280 nan 0.000 0.492 32 W N -0.103 121.125 121.300 -0.121 0.000 2.402 32 W HA -0.112 4.550 4.660 0.004 0.000 0.286 32 W C 1.714 177.996 176.519 -0.394 0.000 1.221 32 W CA 0.807 57.939 57.345 -0.355 0.000 1.257 32 W CB -1.111 28.055 29.460 -0.490 0.000 1.120 32 W HN 0.321 nan 8.180 nan 0.000 0.551 33 Y N -0.706 119.611 120.300 0.029 0.000 2.444 33 Y HA 0.147 4.701 4.550 0.005 0.000 0.249 33 Y C 1.413 177.273 175.900 -0.067 0.000 1.134 33 Y CA -0.379 57.604 58.100 -0.194 0.000 1.261 33 Y CB -0.221 37.764 38.460 -0.793 0.000 1.143 33 Y HN -0.285 nan 8.280 nan 0.000 0.523 34 M N 0.656 120.362 119.600 0.175 0.000 2.245 34 M HA 0.403 4.886 4.480 0.005 0.000 0.344 34 M C -0.555 175.914 176.300 0.283 0.000 1.170 34 M CA 0.582 55.999 55.300 0.195 0.000 1.135 34 M CB 0.943 33.618 32.600 0.124 0.000 1.574 34 M HN -0.015 nan 8.290 nan 0.000 0.452 35 R N 1.581 122.211 120.500 0.217 0.000 2.855 35 R HA 0.929 5.272 4.340 0.005 0.000 0.266 35 R C -0.455 175.941 176.300 0.160 0.000 1.034 35 R CA -0.495 55.702 56.100 0.162 0.000 0.944 35 R CB 2.182 32.538 30.300 0.093 0.000 1.219 35 R HN 1.130 nan 8.270 nan 0.000 0.474 36 G N -0.373 108.493 108.800 0.111 0.000 2.462 36 G HA2 -0.167 3.796 3.960 0.005 0.000 0.685 36 G HA3 -0.167 3.796 3.960 0.005 0.000 0.685 36 G C 0.116 175.124 174.900 0.180 0.000 1.295 36 G CA -0.678 44.521 45.100 0.164 0.000 0.941 36 G HN 0.795 nan 8.290 nan 0.000 0.554 37 H N 0.234 119.365 119.070 0.102 0.000 2.518 37 H HA -0.078 4.480 4.556 0.005 0.000 0.292 37 H C 1.824 177.253 175.328 0.169 0.000 1.068 37 H CA 1.621 57.743 56.048 0.122 0.000 1.275 37 H CB 0.212 30.034 29.762 0.101 0.000 1.375 37 H HN 0.408 nan 8.280 nan 0.000 0.563 38 N N 0.157 119.032 118.700 0.292 0.000 2.279 38 N HA 0.017 4.760 4.740 0.005 0.000 0.226 38 N C 0.983 176.591 175.510 0.164 0.000 1.126 38 N CA -0.249 52.961 53.050 0.267 0.000 0.846 38 N CB -0.037 38.677 38.487 0.377 0.000 1.050 38 N HN 0.211 nan 8.380 nan 0.000 0.502 39 F N 0.452 120.367 119.950 -0.059 0.000 2.134 39 F HA -0.057 4.473 4.527 0.005 0.000 0.299 39 F C 1.216 176.869 175.800 -0.245 0.000 1.097 39 F CA 1.476 59.347 58.000 -0.216 0.000 1.264 39 F CB -0.028 38.734 39.000 -0.398 0.000 1.001 39 F HN -0.027 nan 8.300 nan 0.000 0.479 40 F N 0.308 120.347 119.950 0.148 0.000 2.128 40 F HA -0.132 4.398 4.527 0.006 0.000 0.295 40 F C 2.922 178.672 175.800 -0.083 0.000 1.100 40 F CA 1.657 59.671 58.000 0.024 0.000 1.260 40 F CB -1.230 37.847 39.000 0.129 0.000 1.009 40 F HN 0.069 nan 8.300 nan 0.000 0.476 41 T N -0.981 113.655 114.554 0.137 0.000 2.812 41 T HA -0.118 4.235 4.350 0.005 0.000 0.264 41 T C 1.889 176.537 174.700 -0.087 0.000 1.042 41 T CA 0.955 63.078 62.100 0.038 0.000 1.140 41 T CB -0.528 68.382 68.868 0.070 0.000 0.870 41 T HN 0.032 nan 8.240 nan 0.000 0.445 42 L N 1.722 122.862 121.223 -0.138 0.000 2.275 42 L HA 0.308 4.651 4.340 0.005 0.000 0.215 42 L C 2.754 179.403 176.870 -0.368 0.000 1.119 42 L CA 1.265 55.962 54.840 -0.238 0.000 0.790 42 L CB -1.350 40.568 42.059 -0.234 0.000 0.919 42 L HN 0.539 nan 8.230 nan 0.000 0.443 43 G N -1.374 107.139 108.800 -0.478 0.000 2.404 43 G HA2 -0.254 3.709 3.960 0.005 0.000 0.214 43 G HA3 -0.254 3.709 3.960 0.005 0.000 0.214 43 G C 1.522 176.061 174.900 -0.603 0.000 1.189 43 G CA 0.550 45.183 45.100 -0.778 0.000 0.789 43 G HN 0.423 nan 8.290 nan 0.000 0.533 44 E N 0.085 120.125 120.200 -0.267 0.000 2.085 44 E HA -0.180 4.173 4.350 0.005 0.000 0.194 44 E C 2.376 178.892 176.600 -0.140 0.000 0.994 44 E CA 0.973 57.291 56.400 -0.137 0.000 0.801 44 E CB 0.050 29.724 29.700 -0.043 0.000 0.743 44 E HN 0.056 nan 8.360 nan 0.000 0.453 45 K N 0.071 120.382 120.400 -0.149 0.000 2.097 45 K HA -0.101 4.222 4.320 0.005 0.000 0.206 45 K C 1.969 178.510 176.600 -0.099 0.000 1.049 45 K CA 0.959 57.198 56.287 -0.079 0.000 0.933 45 K CB -0.282 32.200 32.500 -0.031 0.000 0.717 45 K HN 0.255 nan 8.250 nan 0.000 0.442 46 M N 1.149 120.597 119.600 -0.253 0.000 2.175 46 M HA -0.122 4.361 4.480 0.005 0.000 0.264 46 M C 1.277 177.474 176.300 -0.171 0.000 1.063 46 M CA 1.431 56.561 55.300 -0.285 0.000 1.119 46 M CB -0.930 31.406 32.600 -0.441 0.000 1.377 46 M HN 0.036 nan 8.290 nan 0.000 0.415 47 D N 0.846 121.149 120.400 -0.162 0.000 2.097 47 D HA -0.152 4.491 4.640 0.005 0.000 0.195 47 D C 1.560 177.892 176.300 0.053 0.000 0.989 47 D CA 1.204 55.212 54.000 0.013 0.000 0.827 47 D CB -0.252 40.571 40.800 0.037 0.000 0.966 47 D HN 0.307 nan 8.370 nan 0.000 0.456 48 D N 0.173 120.581 120.400 0.014 0.000 2.123 48 D HA -0.130 4.513 4.640 0.005 0.000 0.196 48 D C 2.139 178.463 176.300 0.041 0.000 0.992 48 D CA 0.340 54.361 54.000 0.035 0.000 0.833 48 D CB -0.239 40.583 40.800 0.035 0.000 0.954 48 D HN 0.117 nan 8.370 nan 0.000 0.455 49 L N -0.034 121.203 121.223 0.023 0.000 2.056 49 L HA -0.133 4.210 4.340 0.005 0.000 0.207 49 L C 2.206 179.116 176.870 0.066 0.000 1.078 49 L CA 1.254 56.122 54.840 0.046 0.000 0.749 49 L CB -1.113 40.901 42.059 -0.074 0.000 0.901 49 L HN 0.096 nan 8.230 nan 0.000 0.433 50 Y N -0.433 119.784 120.300 -0.138 0.000 2.097 50 Y HA -0.334 4.218 4.550 0.003 0.000 0.282 50 Y C 2.777 178.615 175.900 -0.103 0.000 1.152 50 Y CA 2.217 60.197 58.100 -0.201 0.000 1.136 50 Y CB -0.145 38.160 38.460 -0.259 0.000 0.975 50 Y HN 0.137 nan 8.280 nan 0.000 0.498 51 S N -0.149 115.558 115.700 0.011 0.000 2.353 51 S HA -0.263 4.210 4.470 0.005 0.000 0.222 51 S C 1.968 176.492 174.600 -0.127 0.000 1.035 51 S CA 1.551 59.724 58.200 -0.045 0.000 1.025 51 S CB -0.459 62.763 63.200 0.037 0.000 0.902 51 S HN 0.603 nan 8.310 nan 0.000 0.440 52 E N -0.190 119.947 120.200 -0.104 0.000 2.077 52 E HA -0.146 4.207 4.350 0.005 0.000 0.193 52 E C 1.519 177.909 176.600 -0.349 0.000 0.989 52 E CA 1.107 57.385 56.400 -0.204 0.000 0.800 52 E CB -0.148 29.428 29.700 -0.206 0.000 0.746 52 E HN 0.550 nan 8.360 nan 0.000 0.452 53 F N -0.139 119.688 119.950 -0.204 0.000 2.558 53 F HA 0.099 4.630 4.527 0.006 0.000 0.298 53 F C 2.237 177.869 175.800 -0.280 0.000 1.119 53 F CA 0.836 58.707 58.000 -0.215 0.000 1.451 53 F CB -0.057 38.873 39.000 -0.117 0.000 1.091 53 F HN 0.119 nan 8.300 nan 0.000 0.563 54 G N -0.600 108.057 108.800 -0.238 0.000 2.430 54 G HA2 -0.144 3.819 3.960 0.005 0.000 0.216 54 G HA3 -0.144 3.819 3.960 0.005 0.000 0.216 54 G C 1.512 176.307 174.900 -0.175 0.000 1.146 54 G CA 0.333 45.272 45.100 -0.268 0.000 0.793 54 G HN 0.292 nan 8.290 nan 0.000 0.537 55 E N 0.137 120.233 120.200 -0.172 0.000 2.051 55 E HA -0.148 4.205 4.350 0.005 0.000 0.192 55 E C 2.631 179.142 176.600 -0.149 0.000 0.991 55 E CA 0.991 57.314 56.400 -0.129 0.000 0.799 55 E CB -0.090 29.539 29.700 -0.118 0.000 0.748 55 E HN 0.452 nan 8.360 nan 0.000 0.449 56 Q N -0.119 119.504 119.800 -0.295 0.000 2.077 56 Q HA -0.231 4.112 4.340 0.005 0.000 0.206 56 Q C 2.270 178.157 176.000 -0.189 0.000 0.989 56 Q CA 1.339 56.855 55.803 -0.479 0.000 0.853 56 Q CB -0.199 28.093 28.738 -0.743 0.000 0.907 56 Q HN 0.335 nan 8.270 nan 0.000 0.418 57 M N 0.932 120.456 119.600 -0.127 0.000 2.080 57 M HA -0.207 4.276 4.480 0.005 0.000 0.260 57 M C 1.069 177.342 176.300 -0.045 0.000 1.068 57 M CA 1.843 57.096 55.300 -0.077 0.000 1.109 57 M CB -0.542 31.992 32.600 -0.110 0.000 1.342 57 M HN 0.070 nan 8.290 nan 0.000 0.405 58 D N 0.395 120.769 120.400 -0.044 0.000 2.123 58 D HA -0.169 4.474 4.640 0.005 0.000 0.196 58 D C 1.916 178.231 176.300 0.026 0.000 0.992 58 D CA 1.514 55.508 54.000 -0.010 0.000 0.833 58 D CB -0.133 40.659 40.800 -0.014 0.000 0.954 58 D HN 0.518 nan 8.370 nan 0.000 0.455 59 E N -0.393 119.842 120.200 0.058 0.000 2.106 59 E HA -0.109 4.244 4.350 0.005 0.000 0.192 59 E C 2.195 178.873 176.600 0.130 0.000 0.984 59 E CA 0.416 56.891 56.400 0.125 0.000 0.806 59 E CB 0.174 30.030 29.700 0.259 0.000 0.750 59 E HN 0.088 nan 8.360 nan 0.000 0.458 60 V N 1.238 121.232 119.914 0.133 0.000 2.261 60 V HA -0.293 3.830 4.120 0.005 0.000 0.246 60 V C 2.309 178.424 176.094 0.035 0.000 1.047 60 V CA 1.972 64.332 62.300 0.101 0.000 1.015 60 V CB -0.675 31.192 31.823 0.073 0.000 0.642 60 V HN 0.336 nan 8.190 nan 0.000 0.446 61 A N -0.619 122.210 122.820 0.015 0.000 1.902 61 A HA -0.244 4.079 4.320 0.005 0.000 0.217 61 A C 2.158 179.748 177.584 0.010 0.000 1.181 61 A CA 1.905 53.943 52.037 0.002 0.000 0.623 61 A CB -0.480 18.526 19.000 0.009 0.000 0.818 61 A HN 0.638 nan 8.150 nan 0.000 0.443 62 E N -1.077 119.136 120.200 0.022 0.000 2.106 62 E HA -0.193 4.160 4.350 0.005 0.000 0.192 62 E C 2.286 178.896 176.600 0.017 0.000 0.984 62 E CA 1.072 57.484 56.400 0.020 0.000 0.806 62 E CB -0.094 29.622 29.700 0.026 0.000 0.750 62 E HN 0.432 nan 8.360 nan 0.000 0.458 63 R N 1.201 121.715 120.500 0.023 0.000 2.075 63 R HA -0.117 4.226 4.340 0.005 0.000 0.232 63 R C 2.159 178.461 176.300 0.003 0.000 1.126 63 R CA 0.859 56.967 56.100 0.014 0.000 0.963 63 R CB -0.743 29.568 30.300 0.019 0.000 0.858 63 R HN 0.164 nan 8.270 nan 0.000 0.435 64 L N -0.094 121.128 121.223 -0.002 0.000 2.042 64 L HA -0.125 4.218 4.340 0.005 0.000 0.210 64 L C 1.747 178.606 176.870 -0.019 0.000 1.076 64 L CA 1.659 56.488 54.840 -0.019 0.000 0.749 64 L CB -0.680 41.353 42.059 -0.044 0.000 0.893 64 L HN 0.226 nan 8.230 nan 0.000 0.432 65 L N -0.135 121.081 121.223 -0.011 0.000 2.042 65 L HA -0.124 4.219 4.340 0.005 0.000 0.210 65 L C 2.625 179.492 176.870 -0.005 0.000 1.076 65 L CA 2.046 56.881 54.840 -0.007 0.000 0.749 65 L CB -1.871 40.189 42.059 0.001 0.000 0.893 65 L HN 0.438 nan 8.230 nan 0.000 0.432 66 A N -0.605 122.214 122.820 -0.002 0.000 2.119 66 A HA -0.041 4.282 4.320 0.005 0.000 0.216 66 A C 1.939 179.520 177.584 -0.005 0.000 1.152 66 A CA 0.994 53.030 52.037 -0.002 0.000 0.708 66 A CB -0.570 18.430 19.000 -0.001 0.000 0.805 66 A HN 0.553 nan 8.150 nan 0.000 0.460 67 I N -5.349 115.217 120.570 -0.007 0.000 3.883 67 I HA 0.494 4.667 4.170 0.005 0.000 0.326 67 I C 0.999 177.111 176.117 -0.008 0.000 1.283 67 I CA 0.614 61.909 61.300 -0.008 0.000 1.161 67 I CB 0.150 38.145 38.000 -0.007 0.000 1.012 67 I HN 0.269 nan 8.210 nan 0.000 0.421 68 G N 0.950 109.745 108.800 -0.009 0.000 2.138 68 G HA2 -0.139 3.824 3.960 0.005 0.000 0.193 68 G HA3 -0.139 3.824 3.960 0.005 0.000 0.193 68 G C 0.367 175.259 174.900 -0.014 0.000 0.998 68 G CA -0.320 44.775 45.100 -0.009 0.000 0.668 68 G HN 0.808 nan 8.290 nan 0.000 0.516 69 G N -0.725 108.062 108.800 -0.022 0.000 2.568 69 G HA2 0.641 4.604 3.960 0.005 0.000 0.293 69 G HA3 0.641 4.604 3.960 0.005 0.000 0.293 69 G C -0.197 174.677 174.900 -0.042 0.000 1.347 69 G CA 0.245 45.322 45.100 -0.039 0.000 1.039 69 G HN 0.905 nan 8.290 nan 0.000 0.523 70 S N 1.819 117.476 115.700 -0.072 0.000 2.620 70 S HA 0.432 4.905 4.470 0.005 0.000 0.244 70 S C -2.695 171.836 174.600 -0.115 0.000 1.192 70 S CA -0.587 57.578 58.200 -0.058 0.000 1.148 70 S CB 1.970 65.153 63.200 -0.028 0.000 1.106 70 S HN 0.498 nan 8.310 nan 0.000 0.474 71 P HA 0.195 nan 4.420 nan 0.000 0.271 71 P C -0.307 177.009 177.300 0.027 0.000 1.218 71 P CA -0.274 62.769 63.100 -0.095 0.000 0.780 71 P CB 0.273 31.971 31.700 -0.003 0.000 0.901 72 F N 0.912 120.946 119.950 0.140 0.000 2.589 72 F HA 0.040 4.570 4.527 0.005 0.000 0.352 72 F C 1.665 177.609 175.800 0.240 0.000 1.168 72 F CA 0.612 58.717 58.000 0.175 0.000 1.353 72 F CB 0.291 39.461 39.000 0.282 0.000 1.116 72 F HN 0.379 nan 8.300 nan 0.000 0.608 73 S N -0.936 114.913 115.700 0.248 0.000 3.078 73 S HA 0.193 4.666 4.470 0.005 0.000 0.248 73 S C -0.516 174.006 174.600 -0.130 0.000 0.857 73 S CA -0.148 58.136 58.200 0.140 0.000 1.139 73 S CB -0.213 63.065 63.200 0.130 0.000 1.186 73 S HN 0.747 nan 8.310 nan 0.000 0.567 74 T N -1.133 113.106 114.554 -0.524 0.000 2.900 74 T HA 0.677 5.030 4.350 0.005 0.000 0.303 74 T C 0.629 174.710 174.700 -1.033 0.000 1.142 74 T CA -0.826 60.950 62.100 -0.540 0.000 1.007 74 T CB 1.070 69.758 68.868 -0.299 0.000 1.156 74 T HN -0.060 nan 8.240 nan 0.000 0.490 75 L N 1.096 121.985 121.223 -0.558 0.000 2.079 75 L HA 0.069 4.412 4.340 0.005 0.000 0.210 75 L C 2.736 179.423 176.870 -0.304 0.000 1.081 75 L CA 1.760 56.385 54.840 -0.359 0.000 0.752 75 L CB -0.676 41.335 42.059 -0.079 0.000 0.896 75 L HN 0.841 nan 8.230 nan 0.000 0.433 76 K N -0.313 119.925 120.400 -0.269 0.000 2.097 76 K HA -0.186 4.137 4.320 0.005 0.000 0.205 76 K C 1.996 178.450 176.600 -0.243 0.000 1.050 76 K CA 1.385 57.557 56.287 -0.192 0.000 0.938 76 K CB 0.023 32.437 32.500 -0.144 0.000 0.718 76 K HN 0.359 nan 8.250 nan 0.000 0.442 77 E N -0.460 119.522 120.200 -0.364 0.000 2.106 77 E HA -0.146 4.207 4.350 0.005 0.000 0.192 77 E C 1.783 178.170 176.600 -0.354 0.000 0.984 77 E CA 1.204 57.347 56.400 -0.429 0.000 0.806 77 E CB -0.081 29.374 29.700 -0.407 0.000 0.750 77 E HN 0.369 nan 8.360 nan 0.000 0.458 78 F N 0.617 120.457 119.950 -0.183 0.000 2.146 78 F HA -0.155 4.376 4.527 0.005 0.000 0.298 78 F C 2.276 177.989 175.800 -0.146 0.000 1.096 78 F CA 0.221 58.139 58.000 -0.137 0.000 1.275 78 F CB -0.180 38.791 39.000 -0.047 0.000 1.008 78 F HN -0.021 nan 8.300 nan 0.000 0.480 79 L N 0.189 121.436 121.223 0.041 0.000 2.083 79 L HA -0.212 4.131 4.340 0.005 0.000 0.209 79 L C 2.223 179.062 176.870 -0.052 0.000 1.083 79 L CA 1.448 56.286 54.840 -0.003 0.000 0.752 79 L CB -0.533 41.518 42.059 -0.014 0.000 0.899 79 L HN 0.202 nan 8.230 nan 0.000 0.433 80 E N -0.215 119.917 120.200 -0.113 0.000 2.268 80 E HA -0.158 4.195 4.350 0.005 0.000 0.195 80 E C 1.093 177.621 176.600 -0.119 0.000 0.995 80 E CA 0.985 57.310 56.400 -0.125 0.000 0.836 80 E CB 0.108 29.701 29.700 -0.178 0.000 0.763 80 E HN 0.539 nan 8.360 nan 0.000 0.491 81 N N -0.818 117.786 118.700 -0.160 0.000 2.181 81 N HA 0.143 4.886 4.740 0.005 0.000 0.207 81 N C -0.566 174.843 175.510 -0.169 0.000 1.182 81 N CA -0.047 52.930 53.050 -0.122 0.000 0.893 81 N CB 1.218 39.541 38.487 -0.272 0.000 1.032 81 N HN -0.036 nan 8.380 nan 0.000 0.513 82 A N 0.268 122.995 122.820 -0.155 0.000 2.316 82 A HA 0.468 4.791 4.320 0.005 0.000 0.284 82 A C 1.005 178.554 177.584 -0.059 0.000 1.115 82 A CA -0.322 51.585 52.037 -0.216 0.000 0.812 82 A CB 0.450 19.384 19.000 -0.110 0.000 1.064 82 A HN 0.246 nan 8.150 nan 0.000 0.489 83 S N 0.600 116.294 115.700 -0.009 0.000 2.511 83 S HA 0.143 4.616 4.470 0.005 0.000 0.214 83 S C 0.322 174.940 174.600 0.030 0.000 0.997 83 S CA 0.143 58.399 58.200 0.093 0.000 0.908 83 S CB -0.317 63.015 63.200 0.220 0.000 0.803 83 S HN 0.447 nan 8.310 nan 0.000 0.504 84 V N 3.000 122.905 119.914 -0.014 0.000 2.572 84 V HA 0.272 4.395 4.120 0.005 0.000 0.291 84 V C 0.154 176.243 176.094 -0.009 0.000 1.039 84 V CA -0.106 62.176 62.300 -0.031 0.000 1.055 84 V CB 0.736 32.523 31.823 -0.061 0.000 0.969 84 V HN 0.448 nan 8.190 nan 0.000 0.482 85 E N 3.620 123.819 120.200 -0.002 0.000 2.227 85 E HA 0.613 4.966 4.350 0.005 0.000 0.268 85 E C -0.615 175.993 176.600 0.013 0.000 0.990 85 E CA -0.698 55.706 56.400 0.007 0.000 0.856 85 E CB 1.795 31.499 29.700 0.005 0.000 1.159 85 E HN 0.874 nan 8.360 nan 0.000 0.401 86 E N -0.001 120.209 120.200 0.017 0.000 2.369 86 E HA 0.801 5.154 4.350 0.005 0.000 0.270 86 E C -1.530 175.082 176.600 0.019 0.000 0.909 86 E CA -1.376 55.038 56.400 0.023 0.000 0.775 86 E CB 1.934 31.654 29.700 0.033 0.000 1.270 86 E HN 0.404 nan 8.360 nan 0.000 0.445 87 A N 1.788 124.620 122.820 0.021 0.000 2.486 87 A HA 0.641 4.964 4.320 0.005 0.000 0.300 87 A C -2.699 174.899 177.584 0.023 0.000 1.048 87 A CA -1.492 50.552 52.037 0.012 0.000 0.696 87 A CB 0.957 19.952 19.000 -0.008 0.000 1.278 87 A HN 0.549 nan 8.150 nan 0.000 0.405 88 P HA 0.161 nan 4.420 nan 0.000 0.269 88 P C -1.061 176.240 177.300 0.001 0.000 1.215 88 P CA 0.194 63.316 63.100 0.037 0.000 0.780 88 P CB 0.172 31.889 31.700 0.030 0.000 0.898 89 Y N 1.470 121.666 120.300 -0.173 0.000 2.336 89 Y HA 0.225 4.779 4.550 0.006 0.000 0.335 89 Y C 1.380 177.135 175.900 -0.242 0.000 1.046 89 Y CA 0.782 58.684 58.100 -0.329 0.000 1.198 89 Y CB 0.796 38.759 38.460 -0.828 0.000 1.182 89 Y HN 0.524 nan 8.280 nan 0.000 0.502 90 T N 1.144 115.428 114.554 -0.451 0.000 3.330 90 T HA 0.330 4.683 4.350 0.005 0.000 0.240 90 T C -0.247 174.267 174.700 -0.310 0.000 0.988 90 T CA -0.308 61.640 62.100 -0.253 0.000 1.253 90 T CB 0.134 68.901 68.868 -0.167 0.000 1.163 90 T HN 0.299 nan 8.240 nan 0.000 0.382 91 K N 2.479 122.646 120.400 -0.388 0.000 2.244 91 K HA 0.603 4.926 4.320 0.005 0.000 0.260 91 K C -2.875 173.522 176.600 -0.338 0.000 0.951 91 K CA -2.361 53.771 56.287 -0.260 0.000 0.826 91 K CB 1.536 33.943 32.500 -0.156 0.000 1.108 91 K HN 0.158 nan 8.250 nan 0.000 0.433 92 P HA -0.089 nan 4.420 nan 0.000 0.264 92 P C -1.082 176.183 177.300 -0.059 0.000 1.179 92 P CA 0.316 63.396 63.100 -0.033 0.000 0.763 92 P CB 0.470 32.218 31.700 0.079 0.000 0.806 93 K N 0.608 121.048 120.400 0.066 0.000 2.328 93 K HA 0.485 4.808 4.320 0.005 0.000 0.246 93 K C 0.378 177.064 176.600 0.145 0.000 0.955 93 K CA -0.759 55.574 56.287 0.077 0.000 0.817 93 K CB 1.782 34.328 32.500 0.076 0.000 1.208 93 K HN 0.488 nan 8.250 nan 0.000 0.432 94 T N -1.756 112.861 114.554 0.104 0.000 2.770 94 T HA 0.136 4.489 4.350 0.005 0.000 0.281 94 T C 1.174 175.952 174.700 0.129 0.000 0.981 94 T CA -0.426 61.742 62.100 0.113 0.000 0.955 94 T CB 0.558 69.476 68.868 0.084 0.000 1.060 94 T HN 0.529 nan 8.240 nan 0.000 0.531 95 M N 0.472 120.157 119.600 0.143 0.000 2.476 95 M HA 0.064 4.547 4.480 0.005 0.000 0.262 95 M C 1.260 177.675 176.300 0.191 0.000 1.079 95 M CA 1.232 56.635 55.300 0.172 0.000 1.104 95 M CB -0.736 31.997 32.600 0.220 0.000 1.409 95 M HN 0.639 nan 8.290 nan 0.000 0.467 96 D N -0.645 119.843 120.400 0.148 0.000 2.149 96 D HA -0.104 4.539 4.640 0.005 0.000 0.206 96 D C 1.862 178.221 176.300 0.099 0.000 0.967 96 D CA 1.023 55.102 54.000 0.132 0.000 0.848 96 D CB -0.268 40.577 40.800 0.076 0.000 0.998 96 D HN 0.458 nan 8.370 nan 0.000 0.474 97 Q N 0.315 120.162 119.800 0.079 0.000 2.135 97 Q HA -0.106 4.237 4.340 0.005 0.000 0.204 97 Q C 2.437 178.472 176.000 0.057 0.000 0.981 97 Q CA 0.820 56.659 55.803 0.060 0.000 0.856 97 Q CB -0.049 28.721 28.738 0.054 0.000 0.902 97 Q HN 0.338 nan 8.270 nan 0.000 0.425 98 L N -0.492 120.774 121.223 0.072 0.000 2.131 98 L HA -0.107 4.236 4.340 0.005 0.000 0.206 98 L C 2.364 179.229 176.870 -0.008 0.000 1.087 98 L CA 0.413 55.280 54.840 0.045 0.000 0.767 98 L CB -0.272 41.822 42.059 0.059 0.000 0.917 98 L HN 0.285 nan 8.230 nan 0.000 0.441 99 M N -0.359 119.251 119.600 0.016 0.000 2.175 99 M HA -0.158 4.325 4.480 0.005 0.000 0.264 99 M C 2.049 178.345 176.300 -0.008 0.000 1.063 99 M CA 1.539 56.826 55.300 -0.021 0.000 1.119 99 M CB -0.934 31.738 32.600 0.120 0.000 1.377 99 M HN 0.204 nan 8.290 nan 0.000 0.415 100 E N 0.277 120.499 120.200 0.037 0.000 2.118 100 E HA -0.229 4.124 4.350 0.005 0.000 0.195 100 E C 1.690 178.290 176.600 0.000 0.000 0.992 100 E CA 1.392 57.809 56.400 0.029 0.000 0.804 100 E CB -0.064 29.658 29.700 0.038 0.000 0.741 100 E HN 0.396 nan 8.360 nan 0.000 0.458 101 D N 0.508 120.905 120.400 -0.006 0.000 2.117 101 D HA -0.153 4.490 4.640 0.005 0.000 0.197 101 D C 1.905 178.185 176.300 -0.033 0.000 0.987 101 D CA 0.635 54.626 54.000 -0.014 0.000 0.829 101 D CB -0.128 40.670 40.800 -0.003 0.000 0.961 101 D HN 0.101 nan 8.370 nan 0.000 0.460 102 L N 0.166 121.345 121.223 -0.073 0.000 1.989 102 L HA -0.171 4.172 4.340 0.005 0.000 0.211 102 L C 2.422 179.226 176.870 -0.109 0.000 1.071 102 L CA 1.243 56.012 54.840 -0.117 0.000 0.749 102 L CB -0.505 41.368 42.059 -0.310 0.000 0.890 102 L HN 0.030 nan 8.230 nan 0.000 0.431 103 V N 0.085 119.941 119.914 -0.097 0.000 2.295 103 V HA -0.226 3.897 4.120 0.005 0.000 0.246 103 V C 2.728 178.796 176.094 -0.043 0.000 1.049 103 V CA 1.831 64.106 62.300 -0.041 0.000 1.024 103 V CB -1.319 30.518 31.823 0.023 0.000 0.648 103 V HN 0.646 nan 8.190 nan 0.000 0.447 104 G N -0.567 108.211 108.800 -0.037 0.000 2.469 104 G HA2 -0.289 3.674 3.960 0.005 0.000 0.219 104 G HA3 -0.289 3.674 3.960 0.005 0.000 0.219 104 G C 1.668 176.517 174.900 -0.085 0.000 1.150 104 G CA 1.757 46.833 45.100 -0.041 0.000 0.763 104 G HN 0.485 nan 8.290 nan 0.000 0.561 105 T N 0.856 115.336 114.554 -0.124 0.000 2.985 105 T HA 0.113 4.466 4.350 0.005 0.000 0.266 105 T C 2.395 176.835 174.700 -0.433 0.000 1.076 105 T CA 0.395 62.347 62.100 -0.247 0.000 1.135 105 T CB -0.047 68.698 68.868 -0.206 0.000 0.890 105 T HN 0.147 nan 8.240 nan 0.000 0.480 106 L N 0.658 121.673 121.223 -0.347 0.000 2.093 106 L HA -0.032 4.311 4.340 0.005 0.000 0.208 106 L C 2.642 179.398 176.870 -0.189 0.000 1.085 106 L CA 1.294 55.940 54.840 -0.325 0.000 0.755 106 L CB -0.417 41.566 42.059 -0.126 0.000 0.904 106 L HN 0.302 nan 8.230 nan 0.000 0.435 107 E N 0.055 120.188 120.200 -0.111 0.000 2.150 107 E HA -0.237 4.116 4.350 0.005 0.000 0.193 107 E C 2.217 178.780 176.600 -0.061 0.000 0.985 107 E CA 0.897 57.265 56.400 -0.053 0.000 0.814 107 E CB -0.043 29.646 29.700 -0.018 0.000 0.752 107 E HN 0.426 nan 8.360 nan 0.000 0.466 108 L N 0.810 121.975 121.223 -0.097 0.000 2.027 108 L HA -0.163 4.180 4.340 0.005 0.000 0.206 108 L C 2.187 179.013 176.870 -0.073 0.000 1.074 108 L CA 1.035 55.833 54.840 -0.070 0.000 0.745 108 L CB -0.037 41.973 42.059 -0.081 0.000 0.898 108 L HN 0.140 nan 8.230 nan 0.000 0.433 109 L N -0.373 120.728 121.223 -0.202 0.000 2.083 109 L HA -0.228 4.115 4.340 0.005 0.000 0.209 109 L C 2.841 179.570 176.870 -0.234 0.000 1.083 109 L CA 1.339 56.024 54.840 -0.259 0.000 0.752 109 L CB -0.627 41.113 42.059 -0.532 0.000 0.899 109 L HN 0.339 nan 8.230 nan 0.000 0.433 110 R N 0.448 120.849 120.500 -0.165 0.000 2.080 110 R HA -0.198 4.145 4.340 0.005 0.000 0.236 110 R C 1.848 178.198 176.300 0.082 0.000 1.137 110 R CA 2.208 58.286 56.100 -0.036 0.000 0.943 110 R CB -0.231 30.065 30.300 -0.006 0.000 0.846 110 R HN 0.312 nan 8.270 nan 0.000 0.431 111 D N 0.270 120.709 120.400 0.064 0.000 2.144 111 D HA -0.140 4.503 4.640 0.005 0.000 0.199 111 D C 1.765 178.153 176.300 0.146 0.000 0.984 111 D CA 1.206 55.258 54.000 0.087 0.000 0.834 111 D CB -0.130 40.704 40.800 0.057 0.000 0.955 111 D HN 0.468 nan 8.370 nan 0.000 0.465 112 E N -0.502 119.823 120.200 0.208 0.000 2.072 112 E HA -0.129 4.224 4.350 0.005 0.000 0.190 112 E C 1.960 178.861 176.600 0.502 0.000 0.982 112 E CA 0.404 57.001 56.400 0.329 0.000 0.803 112 E CB -0.077 29.826 29.700 0.338 0.000 0.755 112 E HN 0.299 nan 8.360 nan 0.000 0.453 113 Y N 1.461 121.919 120.300 0.263 0.000 2.207 113 Y HA -0.227 4.325 4.550 0.004 0.000 0.287 113 Y C 2.389 178.351 175.900 0.103 0.000 1.156 113 Y CA 1.208 59.472 58.100 0.273 0.000 1.182 113 Y CB -0.432 38.168 38.460 0.234 0.000 0.979 113 Y HN -0.074 nan 8.280 nan 0.000 0.521 114 K N 0.754 121.291 120.400 0.229 0.000 2.057 114 K HA -0.199 4.124 4.320 0.005 0.000 0.207 114 K C 1.859 178.463 176.600 0.007 0.000 1.049 114 K CA 1.762 58.106 56.287 0.095 0.000 0.931 114 K CB -0.372 32.178 32.500 0.083 0.000 0.714 114 K HN 0.433 nan 8.250 nan 0.000 0.440 115 Q N -0.978 118.828 119.800 0.011 0.000 2.084 115 Q HA -0.073 4.270 4.340 0.005 0.000 0.202 115 Q C 2.159 177.972 176.000 -0.312 0.000 0.978 115 Q CA 1.484 57.239 55.803 -0.080 0.000 0.844 115 Q CB -0.373 28.364 28.738 -0.001 0.000 0.898 115 Q HN 0.527 nan 8.270 nan 0.000 0.426 116 G N 1.106 109.548 108.800 -0.595 0.000 2.408 116 G HA2 -0.207 3.756 3.960 0.005 0.000 0.217 116 G HA3 -0.207 3.756 3.960 0.005 0.000 0.217 116 G C 1.431 175.986 174.900 -0.575 0.000 1.150 116 G CA 0.524 44.842 45.100 -1.305 0.000 0.776 116 G HN 0.203 nan 8.290 nan 0.000 0.542 117 I N 0.519 120.917 120.570 -0.286 0.000 2.127 117 I HA -0.195 3.978 4.170 0.005 0.000 0.241 117 I C 2.820 178.848 176.117 -0.148 0.000 1.075 117 I CA 1.369 62.576 61.300 -0.156 0.000 1.334 117 I CB -0.199 37.766 38.000 -0.058 0.000 1.040 117 I HN 0.209 nan 8.210 nan 0.000 0.405 118 E N 0.349 120.466 120.200 -0.139 0.000 2.077 118 E HA -0.254 4.099 4.350 0.005 0.000 0.193 118 E C 2.141 178.668 176.600 -0.121 0.000 0.989 118 E CA 1.288 57.624 56.400 -0.107 0.000 0.800 118 E CB -0.238 29.413 29.700 -0.083 0.000 0.746 118 E HN 0.355 nan 8.360 nan 0.000 0.452 119 L N 0.685 121.800 121.223 -0.179 0.000 2.093 119 L HA -0.073 4.270 4.340 0.005 0.000 0.208 119 L C 2.230 179.015 176.870 -0.141 0.000 1.085 119 L CA 1.776 56.517 54.840 -0.165 0.000 0.755 119 L CB -0.551 41.364 42.059 -0.239 0.000 0.904 119 L HN -0.060 nan 8.230 nan 0.000 0.435 120 T N -1.018 113.433 114.554 -0.171 0.000 2.896 120 T HA -0.138 4.215 4.350 0.005 0.000 0.263 120 T C 1.409 176.056 174.700 -0.088 0.000 1.050 120 T CA 1.335 63.359 62.100 -0.127 0.000 1.140 120 T CB -0.147 68.630 68.868 -0.152 0.000 0.877 120 T HN 0.558 nan 8.240 nan 0.000 0.457 121 D N 0.784 121.131 120.400 -0.087 0.000 2.087 121 D HA -0.084 4.559 4.640 0.005 0.000 0.192 121 D C 2.251 178.519 176.300 -0.053 0.000 0.993 121 D CA 1.211 55.173 54.000 -0.063 0.000 0.828 121 D CB 0.047 40.812 40.800 -0.059 0.000 0.968 121 D HN 0.156 nan 8.370 nan 0.000 0.448 122 K N -0.166 120.200 120.400 -0.057 0.000 2.113 122 K HA -0.181 4.142 4.320 0.005 0.000 0.208 122 K C 1.807 178.383 176.600 -0.040 0.000 1.047 122 K CA 1.242 57.502 56.287 -0.045 0.000 0.928 122 K CB -0.078 32.394 32.500 -0.047 0.000 0.716 122 K HN 0.309 nan 8.250 nan 0.000 0.446 123 E N -1.005 119.168 120.200 -0.045 0.000 2.489 123 E HA 0.019 4.372 4.350 0.005 0.000 0.193 123 E C 0.526 177.106 176.600 -0.033 0.000 1.057 123 E CA 0.203 56.582 56.400 -0.036 0.000 0.866 123 E CB 0.421 30.099 29.700 -0.037 0.000 0.916 123 E HN 0.483 nan 8.360 nan 0.000 0.500 124 G N 2.378 111.156 108.800 -0.036 0.000 2.168 124 G HA2 -0.285 3.678 3.960 0.005 0.000 0.257 124 G HA3 -0.285 3.678 3.960 0.005 0.000 0.257 124 G C 0.001 174.881 174.900 -0.032 0.000 0.997 124 G CA 0.496 45.577 45.100 -0.032 0.000 0.708 124 G HN 0.332 nan 8.290 nan 0.000 0.520 125 D N 0.764 121.141 120.400 -0.038 0.000 2.517 125 D HA 0.302 4.945 4.640 0.005 0.000 0.220 125 D C 1.397 177.671 176.300 -0.044 0.000 1.158 125 D CA -0.377 53.601 54.000 -0.037 0.000 0.992 125 D CB -0.053 40.725 40.800 -0.037 0.000 1.058 125 D HN 0.308 nan 8.370 nan 0.000 0.516 126 D N 2.101 122.477 120.400 -0.040 0.000 2.144 126 D HA -0.131 4.512 4.640 0.005 0.000 0.199 126 D C 1.956 178.225 176.300 -0.051 0.000 0.984 126 D CA 0.775 54.748 54.000 -0.044 0.000 0.834 126 D CB 0.528 41.307 40.800 -0.036 0.000 0.955 126 D HN 0.294 nan 8.370 nan 0.000 0.465 127 V N 1.395 121.280 119.914 -0.047 0.000 2.261 127 V HA -0.215 3.908 4.120 0.005 0.000 0.246 127 V C 2.622 178.672 176.094 -0.073 0.000 1.047 127 V CA 1.894 64.162 62.300 -0.054 0.000 1.015 127 V CB -0.829 30.970 31.823 -0.041 0.000 0.642 127 V HN 0.202 nan 8.190 nan 0.000 0.446 128 T N 0.026 114.542 114.554 -0.063 0.000 2.746 128 T HA -0.210 4.143 4.350 0.005 0.000 0.267 128 T C 1.922 176.563 174.700 -0.098 0.000 1.039 128 T CA 1.610 63.669 62.100 -0.069 0.000 1.142 128 T CB -0.540 68.305 68.868 -0.038 0.000 0.866 128 T HN 0.528 nan 8.240 nan 0.000 0.444 129 N N 1.159 119.804 118.700 -0.091 0.000 2.037 129 N HA -0.236 4.507 4.740 0.005 0.000 0.196 129 N C 1.728 177.176 175.510 -0.104 0.000 1.034 129 N CA 2.225 55.218 53.050 -0.096 0.000 0.861 129 N CB -0.293 38.147 38.487 -0.078 0.000 1.039 129 N HN 0.417 nan 8.380 nan 0.000 0.427 130 D N 0.053 120.391 120.400 -0.104 0.000 2.117 130 D HA -0.132 4.511 4.640 0.005 0.000 0.198 130 D C 2.397 178.586 176.300 -0.185 0.000 0.982 130 D CA 0.980 54.913 54.000 -0.112 0.000 0.828 130 D CB -0.061 40.685 40.800 -0.091 0.000 0.967 130 D HN 0.307 nan 8.370 nan 0.000 0.464 131 M N -0.363 119.091 119.600 -0.244 0.000 2.082 131 M HA -0.199 4.284 4.480 0.005 0.000 0.258 131 M C 1.569 177.470 176.300 -0.664 0.000 1.071 131 M CA 1.331 56.349 55.300 -0.471 0.000 1.103 131 M CB -0.114 32.266 32.600 -0.366 0.000 1.307 131 M HN 0.128 nan 8.290 nan 0.000 0.409 132 L N 0.610 121.622 121.223 -0.351 0.000 2.046 132 L HA -0.172 4.171 4.340 0.005 0.000 0.208 132 L C 2.282 179.174 176.870 0.035 0.000 1.077 132 L CA 1.792 56.544 54.840 -0.147 0.000 0.747 132 L CB -1.113 40.890 42.059 -0.093 0.000 0.896 132 L HN 0.432 nan 8.230 nan 0.000 0.432 133 I N -0.926 119.624 120.570 -0.034 0.000 2.179 133 I HA -0.325 3.848 4.170 0.005 0.000 0.242 133 I C 2.565 178.703 176.117 0.034 0.000 1.088 133 I CA 1.201 62.514 61.300 0.021 0.000 1.357 133 I CB -0.472 37.517 38.000 -0.018 0.000 1.051 133 I HN 0.223 nan 8.210 nan 0.000 0.409 134 A N 0.889 123.671 122.820 -0.062 0.000 1.883 134 A HA -0.217 4.106 4.320 0.005 0.000 0.217 134 A C 2.249 179.925 177.584 0.154 0.000 1.186 134 A CA 1.553 53.577 52.037 -0.021 0.000 0.624 134 A CB -1.162 17.766 19.000 -0.121 0.000 0.822 134 A HN 0.407 nan 8.150 nan 0.000 0.444 135 F N -0.241 119.786 119.950 0.129 0.000 2.171 135 F HA -0.183 4.346 4.527 0.004 0.000 0.300 135 F C 2.439 178.327 175.800 0.148 0.000 1.090 135 F CA 1.389 59.489 58.000 0.167 0.000 1.293 135 F CB -0.075 39.154 39.000 0.381 0.000 1.013 135 F HN 0.229 nan 8.300 nan 0.000 0.486 136 K N 1.115 121.741 120.400 0.377 0.000 2.097 136 K HA -0.138 4.185 4.320 0.005 0.000 0.205 136 K C 2.207 178.899 176.600 0.154 0.000 1.050 136 K CA 1.017 57.440 56.287 0.226 0.000 0.938 136 K CB -0.228 32.406 32.500 0.223 0.000 0.718 136 K HN 0.155 nan 8.250 nan 0.000 0.442 137 A N 0.663 123.564 122.820 0.135 0.000 1.892 137 A HA -0.232 4.091 4.320 0.005 0.000 0.218 137 A C 2.199 179.834 177.584 0.085 0.000 1.188 137 A CA 2.397 54.488 52.037 0.090 0.000 0.631 137 A CB -1.034 18.005 19.000 0.066 0.000 0.822 137 A HN 0.500 nan 8.150 nan 0.000 0.447 138 S N -0.632 115.129 115.700 0.101 0.000 2.371 138 S HA -0.063 4.410 4.470 0.005 0.000 0.224 138 S C 1.938 176.607 174.600 0.116 0.000 1.029 138 S CA 1.168 59.392 58.200 0.040 0.000 0.978 138 S CB -0.540 62.682 63.200 0.037 0.000 0.833 138 S HN 0.462 nan 8.310 nan 0.000 0.466 139 I N 1.735 122.439 120.570 0.223 0.000 2.286 139 I HA -0.164 4.009 4.170 0.005 0.000 0.248 139 I C 2.125 178.378 176.117 0.228 0.000 1.115 139 I CA 1.449 62.926 61.300 0.295 0.000 1.392 139 I CB -0.412 37.673 38.000 0.142 0.000 1.065 139 I HN 0.283 nan 8.210 nan 0.000 0.418 140 D N 0.783 121.278 120.400 0.160 0.000 2.117 140 D HA -0.200 4.443 4.640 0.005 0.000 0.197 140 D C 2.096 178.519 176.300 0.205 0.000 0.987 140 D CA 1.159 55.252 54.000 0.156 0.000 0.829 140 D CB -0.185 40.684 40.800 0.114 0.000 0.961 140 D HN 0.232 nan 8.370 nan 0.000 0.460 141 K N -0.208 120.286 120.400 0.158 0.000 2.063 141 K HA -0.172 4.151 4.320 0.005 0.000 0.208 141 K C 2.039 178.742 176.600 0.171 0.000 1.048 141 K CA 1.109 57.519 56.287 0.205 0.000 0.928 141 K CB 0.078 32.604 32.500 0.044 0.000 0.713 141 K HN 0.215 nan 8.250 nan 0.000 0.442 142 H N 0.189 119.384 119.070 0.208 0.000 2.395 142 H HA -0.045 4.514 4.556 0.004 0.000 0.299 142 H C 2.186 177.686 175.328 0.285 0.000 1.070 142 H CA 1.406 57.592 56.048 0.231 0.000 1.356 142 H CB -0.074 29.914 29.762 0.377 0.000 1.401 142 H HN 0.210 nan 8.280 nan 0.000 0.524 143 I N -0.120 120.669 120.570 0.366 0.000 2.179 143 I HA -0.293 3.880 4.170 0.005 0.000 0.242 143 I C 2.673 178.942 176.117 0.254 0.000 1.088 143 I CA 1.291 62.759 61.300 0.280 0.000 1.357 143 I CB -0.308 37.815 38.000 0.204 0.000 1.051 143 I HN 0.284 nan 8.210 nan 0.000 0.409 144 W N 1.804 123.175 121.300 0.118 0.000 2.318 144 W HA -0.278 4.385 4.660 0.004 0.000 0.313 144 W C 2.286 178.847 176.519 0.069 0.000 1.221 144 W CA 1.675 59.066 57.345 0.076 0.000 1.266 144 W CB -0.536 28.946 29.460 0.037 0.000 1.150 144 W HN 0.015 nan 8.180 nan 0.000 0.496 145 M N -0.872 118.338 119.600 -0.651 0.000 2.099 145 M HA -0.131 4.352 4.480 0.005 0.000 0.262 145 M C 2.231 178.236 176.300 -0.491 0.000 1.067 145 M CA 1.857 56.581 55.300 -0.960 0.000 1.124 145 M CB -0.884 31.178 32.600 -0.895 0.000 1.353 145 M HN -0.021 nan 8.290 nan 0.000 0.410 146 F N 0.498 120.377 119.950 -0.119 0.000 2.186 146 F HA -0.144 4.386 4.527 0.005 0.000 0.299 146 F C 2.386 178.236 175.800 0.083 0.000 1.090 146 F CA 1.118 59.109 58.000 -0.015 0.000 1.307 146 F CB -0.215 38.774 39.000 -0.018 0.000 1.019 146 F HN 0.022 nan 8.300 nan 0.000 0.489 147 K N 0.136 120.665 120.400 0.216 0.000 2.097 147 K HA -0.133 4.190 4.320 0.005 0.000 0.206 147 K C 2.265 178.935 176.600 0.117 0.000 1.049 147 K CA 1.109 57.496 56.287 0.166 0.000 0.933 147 K CB -0.404 32.190 32.500 0.157 0.000 0.717 147 K HN 0.228 nan 8.250 nan 0.000 0.442 148 A N 0.971 123.810 122.820 0.031 0.000 1.969 148 A HA -0.157 4.166 4.320 0.005 0.000 0.218 148 A C 1.928 179.541 177.584 0.048 0.000 1.169 148 A CA 0.941 52.990 52.037 0.020 0.000 0.635 148 A CB -0.594 18.360 19.000 -0.077 0.000 0.810 148 A HN 0.370 nan 8.150 nan 0.000 0.445 149 F N 0.610 120.517 119.950 -0.072 0.000 2.134 149 F HA -0.090 4.440 4.527 0.006 0.000 0.299 149 F C 1.595 177.409 175.800 0.022 0.000 1.097 149 F CA 1.623 59.608 58.000 -0.026 0.000 1.264 149 F CB -0.171 38.828 39.000 -0.003 0.000 1.001 149 F HN 0.114 nan 8.300 nan 0.000 0.479 150 L N 0.084 121.361 121.223 0.090 0.000 2.610 150 L HA 0.150 4.492 4.340 0.005 0.000 0.232 150 L C 1.682 178.527 176.870 -0.040 0.000 1.149 150 L CA 0.722 55.561 54.840 -0.003 0.000 0.872 150 L CB -1.033 41.104 42.059 0.130 0.000 0.992 150 L HN 0.512 nan 8.230 nan 0.000 0.447 151 G N -0.510 108.269 108.800 -0.036 0.000 2.141 151 G HA2 -0.215 3.748 3.960 0.005 0.000 0.242 151 G HA3 -0.215 3.748 3.960 0.005 0.000 0.242 151 G C 0.127 175.039 174.900 0.021 0.000 0.982 151 G CA -0.073 45.014 45.100 -0.021 0.000 0.662 151 G HN 0.147 nan 8.290 nan 0.000 0.527 152 K N -0.010 120.420 120.400 0.050 0.000 2.350 152 K HA 0.895 5.218 4.320 0.005 0.000 0.241 152 K C 0.562 177.222 176.600 0.100 0.000 0.994 152 K CA -0.115 56.212 56.287 0.067 0.000 0.839 152 K CB 1.463 34.004 32.500 0.068 0.000 1.244 152 K HN 0.678 nan 8.250 nan 0.000 0.443 153 A N 1.957 124.835 122.820 0.097 0.000 2.366 153 A HA 0.346 4.669 4.320 0.005 0.000 0.249 153 A C -1.605 176.065 177.584 0.142 0.000 1.084 153 A CA -0.792 51.317 52.037 0.120 0.000 0.794 153 A CB -0.363 18.686 19.000 0.083 0.000 1.034 153 A HN 0.471 nan 8.150 nan 0.000 0.491 154 P HA -0.115 nan 4.420 nan 0.000 0.214 154 P C 0.612 177.990 177.300 0.131 0.000 1.163 154 P CA 1.284 64.502 63.100 0.196 0.000 0.883 154 P CB -0.020 31.807 31.700 0.211 0.000 0.788 155 L N -0.666 120.614 121.223 0.095 0.000 2.783 155 L HA 0.198 4.541 4.340 0.005 0.000 0.236 155 L C 0.688 177.594 176.870 0.059 0.000 1.225 155 L CA -0.477 54.405 54.840 0.070 0.000 1.026 155 L CB -1.322 40.770 42.059 0.054 0.000 1.314 155 L HN 0.195 nan 8.230 nan 0.000 0.489 156 E N 0.000 120.241 120.200 0.068 0.000 2.725 156 E HA 0.000 4.353 4.350 0.005 0.000 0.291 156 E CA 0.000 56.434 56.400 0.058 0.000 0.976 156 E CB 0.000 29.731 29.700 0.051 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440