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 1gk8_1_K DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRP 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.110 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.655 32.600 0.092 0.000 1.302 3 V N 2.018 121.989 119.914 0.095 0.000 2.407 3 V HA 0.331 4.451 4.120 0.000 0.000 0.278 3 V C -0.340 175.849 176.094 0.158 0.000 1.037 3 V CA -0.483 61.889 62.300 0.119 0.000 0.900 3 V CB 1.703 33.567 31.823 0.069 0.000 0.983 3 V HN 0.864 nan 8.190 nan 0.000 0.459 4 W N 4.736 126.045 121.300 0.015 0.000 2.419 4 W HA 0.150 4.810 4.660 -0.000 0.000 0.312 4 W C 0.533 177.058 176.519 0.010 0.000 1.323 4 W CA -0.054 57.302 57.345 0.019 0.000 1.293 4 W CB 1.130 30.610 29.460 0.032 0.000 1.324 4 W HN 0.617 nan 8.180 nan 0.000 0.512 5 T N 7.911 122.270 114.554 -0.324 0.000 2.916 5 T HA 0.091 4.441 4.350 0.000 0.000 0.303 5 T C -0.972 173.649 174.700 -0.133 0.000 1.025 5 T CA -1.081 60.906 62.100 -0.190 0.000 1.142 5 T CB 1.288 70.027 68.868 -0.214 0.000 0.947 5 T HN 0.403 nan 8.240 nan 0.000 0.544 6 P HA 0.170 nan 4.420 nan 0.000 0.251 6 P C -0.188 177.089 177.300 -0.038 0.000 1.223 6 P CA 0.028 63.128 63.100 -0.000 0.000 0.796 6 P CB 0.258 31.972 31.700 0.023 0.000 1.068 7 V N 1.803 121.679 119.914 -0.062 0.000 2.407 7 V HA 0.228 4.348 4.120 0.000 0.000 0.278 7 V C 0.748 176.799 176.094 -0.072 0.000 1.037 7 V CA -0.411 61.855 62.300 -0.058 0.000 0.900 7 V CB 0.104 31.898 31.823 -0.049 0.000 0.983 7 V HN 0.134 nan 8.190 nan 0.000 0.459 8 N N 4.142 122.807 118.700 -0.058 0.000 2.714 8 N HA -0.255 4.485 4.740 0.000 0.000 0.253 8 N C 0.208 175.682 175.510 -0.059 0.000 1.024 8 N CA 1.281 54.303 53.050 -0.046 0.000 0.726 8 N CB -1.152 37.317 38.487 -0.030 0.000 0.908 8 N HN 0.937 nan 8.380 nan 0.000 0.542 9 N N -0.512 118.141 118.700 -0.079 0.000 2.451 9 N HA 0.083 4.823 4.740 0.000 0.000 0.271 9 N C -0.852 174.617 175.510 -0.068 0.000 1.410 9 N CA -0.463 52.529 53.050 -0.098 0.000 0.884 9 N CB 0.247 38.636 38.487 -0.163 0.000 1.332 9 N HN 0.215 nan 8.380 nan 0.000 0.498 10 K N 0.793 121.150 120.400 -0.071 0.000 2.355 10 K HA 0.189 4.509 4.320 0.000 0.000 0.270 10 K C 0.009 176.609 176.600 0.000 0.000 1.003 10 K CA 0.278 56.491 56.287 -0.124 0.000 0.957 10 K CB 0.759 33.051 32.500 -0.347 0.000 0.939 10 K HN 0.112 nan 8.250 nan 0.000 0.482 11 M N 1.739 121.315 119.600 -0.041 0.000 2.716 11 M HA 0.348 4.828 4.480 0.000 0.000 0.307 11 M C -0.465 175.762 176.300 -0.121 0.000 1.223 11 M CA -0.394 54.918 55.300 0.020 0.000 0.871 11 M CB 1.065 33.713 32.600 0.080 0.000 1.739 11 M HN 0.506 nan 8.290 nan 0.000 0.475 12 F N 0.506 120.560 119.950 0.174 0.000 2.749 12 F HA 0.230 4.757 4.527 0.000 0.000 0.380 12 F C 0.521 176.355 175.800 0.056 0.000 1.365 12 F CA -0.084 57.977 58.000 0.101 0.000 1.186 12 F CB 0.562 39.622 39.000 0.100 0.000 1.080 12 F HN 0.551 nan 8.300 nan 0.000 0.513 13 E N -0.989 119.313 120.200 0.169 0.000 3.221 13 E HA -0.229 4.121 4.350 0.000 0.000 0.267 13 E C -0.012 176.642 176.600 0.091 0.000 1.421 13 E CA 1.002 57.453 56.400 0.086 0.000 1.922 13 E CB -1.064 28.631 29.700 -0.009 0.000 2.010 13 E HN 0.149 nan 8.360 nan 0.000 0.520 14 T N 0.932 115.459 114.554 -0.044 0.000 2.867 14 T HA 0.277 4.627 4.350 0.000 0.000 0.297 14 T C 0.823 175.441 174.700 -0.136 0.000 0.989 14 T CA 1.182 63.147 62.100 -0.226 0.000 1.159 14 T CB -0.500 68.071 68.868 -0.494 0.000 0.928 14 T HN 0.442 nan 8.240 nan 0.000 0.538 15 F N 0.625 120.654 119.950 0.132 0.000 2.582 15 F HA -0.288 4.239 4.527 0.000 0.000 0.350 15 F C 1.871 177.765 175.800 0.157 0.000 0.615 15 F CA 0.078 58.138 58.000 0.100 0.000 1.488 15 F CB -2.122 36.871 39.000 -0.010 0.000 1.958 15 F HN 0.554 nan 8.300 nan 0.000 0.294 16 S N -1.113 114.808 115.700 0.369 0.000 2.481 16 S HA -0.095 4.375 4.470 0.000 0.000 0.231 16 S C 0.959 175.656 174.600 0.162 0.000 0.996 16 S CA 0.955 59.320 58.200 0.275 0.000 0.942 16 S CB -0.200 63.149 63.200 0.248 0.000 0.768 16 S HN 0.497 nan 8.310 nan 0.000 0.520 17 Y N 1.015 121.428 120.300 0.187 0.000 2.457 17 Y HA 0.400 4.950 4.550 -0.000 0.000 0.263 17 Y C 0.590 176.581 175.900 0.152 0.000 1.164 17 Y CA -0.287 57.924 58.100 0.185 0.000 1.274 17 Y CB -0.112 38.440 38.460 0.154 0.000 1.097 17 Y HN 0.122 nan 8.280 nan 0.000 0.523 18 L N 0.908 122.273 121.223 0.237 0.000 2.387 18 L HA 0.409 4.749 4.340 0.000 0.000 0.266 18 L C -1.939 174.978 176.870 0.078 0.000 1.059 18 L CA -2.354 52.564 54.840 0.130 0.000 0.801 18 L CB 0.324 42.425 42.059 0.069 0.000 1.223 18 L HN -0.115 nan 8.230 nan 0.000 0.456 19 P HA 0.092 nan 4.420 nan 0.000 0.266 19 P C -2.502 174.802 177.300 0.006 0.000 1.193 19 P CA -0.848 62.262 63.100 0.016 0.000 0.770 19 P CB -0.677 31.022 31.700 -0.002 0.000 0.836 20 P HA -0.015 nan 4.420 nan 0.000 0.261 20 P C -0.177 177.115 177.300 -0.014 0.000 1.173 20 P CA 0.471 63.582 63.100 0.019 0.000 0.760 20 P CB 0.127 31.839 31.700 0.020 0.000 0.783 21 L N 2.903 124.112 121.223 -0.023 0.000 2.477 21 L HA 0.088 4.428 4.340 0.000 0.000 0.272 21 L C 1.551 178.398 176.870 -0.039 0.000 1.157 21 L CA -0.226 54.567 54.840 -0.078 0.000 0.889 21 L CB -0.311 41.672 42.059 -0.127 0.000 1.158 21 L HN 0.475 nan 8.230 nan 0.000 0.473 22 T N -1.642 112.880 114.554 -0.053 0.000 2.748 22 T HA 0.003 4.354 4.350 0.000 0.000 0.304 22 T C 0.879 175.567 174.700 -0.020 0.000 1.041 22 T CA -0.687 61.394 62.100 -0.032 0.000 1.033 22 T CB 0.833 69.679 68.868 -0.037 0.000 0.995 22 T HN 0.520 nan 8.240 nan 0.000 0.536 23 D N -0.080 120.316 120.400 -0.007 0.000 2.123 23 D HA -0.115 4.525 4.640 0.000 0.000 0.196 23 D C 1.890 178.190 176.300 0.001 0.000 0.992 23 D CA 1.549 55.552 54.000 0.005 0.000 0.833 23 D CB -0.324 40.478 40.800 0.004 0.000 0.954 23 D HN 0.889 nan 8.370 nan 0.000 0.455 24 E N 0.467 120.659 120.200 -0.014 0.000 2.077 24 E HA -0.211 4.139 4.350 0.000 0.000 0.193 24 E C 1.943 178.522 176.600 -0.035 0.000 0.989 24 E CA 0.981 57.369 56.400 -0.019 0.000 0.800 24 E CB 0.100 29.785 29.700 -0.025 0.000 0.746 24 E HN 0.306 nan 8.360 nan 0.000 0.452 25 Q N 0.038 119.799 119.800 -0.065 0.000 2.119 25 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 25 Q C 2.319 178.246 176.000 -0.121 0.000 0.972 25 Q CA 1.292 57.020 55.803 -0.124 0.000 0.847 25 Q CB -0.002 28.629 28.738 -0.179 0.000 0.903 25 Q HN 0.414 nan 8.270 nan 0.000 0.433 26 I N 0.572 121.114 120.570 -0.046 0.000 2.179 26 I HA -0.277 3.893 4.170 0.000 0.000 0.242 26 I C 2.422 178.607 176.117 0.112 0.000 1.088 26 I CA 0.976 62.320 61.300 0.073 0.000 1.357 26 I CB -0.437 37.657 38.000 0.157 0.000 1.051 26 I HN 0.159 nan 8.210 nan 0.000 0.409 27 A N 0.819 123.678 122.820 0.065 0.000 1.940 27 A HA -0.189 4.132 4.320 0.000 0.000 0.219 27 A C 2.540 180.165 177.584 0.068 0.000 1.176 27 A CA 1.930 54.008 52.037 0.067 0.000 0.631 27 A CB -0.804 18.219 19.000 0.040 0.000 0.814 27 A HN 0.450 nan 8.150 nan 0.000 0.446 28 A N -1.146 121.693 122.820 0.033 0.000 1.933 28 A HA -0.171 4.149 4.320 0.000 0.000 0.218 28 A C 2.104 179.739 177.584 0.085 0.000 1.175 28 A CA 1.620 53.676 52.037 0.031 0.000 0.628 28 A CB -0.427 18.554 19.000 -0.031 0.000 0.814 28 A HN 0.502 nan 8.150 nan 0.000 0.444 29 Q N -0.221 119.630 119.800 0.086 0.000 2.124 29 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 29 Q C 2.312 178.508 176.000 0.326 0.000 0.977 29 Q CA 1.564 57.500 55.803 0.221 0.000 0.850 29 Q CB -0.824 28.043 28.738 0.214 0.000 0.901 29 Q HN 0.502 nan 8.270 nan 0.000 0.429 30 V N 1.897 121.966 119.914 0.258 0.000 2.343 30 V HA -0.225 3.895 4.120 0.000 0.000 0.247 30 V C 1.740 177.935 176.094 0.168 0.000 1.051 30 V CA 1.884 64.307 62.300 0.206 0.000 1.036 30 V CB -0.560 31.353 31.823 0.150 0.000 0.654 30 V HN 0.229 nan 8.190 nan 0.000 0.451 31 D N -0.916 119.573 120.400 0.147 0.000 2.149 31 D HA -0.210 4.430 4.640 0.000 0.000 0.198 31 D C 1.956 178.343 176.300 0.145 0.000 0.990 31 D CA 1.484 55.555 54.000 0.117 0.000 0.839 31 D CB -0.269 40.590 40.800 0.098 0.000 0.948 31 D HN 0.538 nan 8.370 nan 0.000 0.460 32 Y N 1.317 121.659 120.300 0.071 0.000 2.181 32 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 32 Y C 2.258 178.200 175.900 0.069 0.000 1.146 32 Y CA 0.882 59.025 58.100 0.073 0.000 1.164 32 Y CB -0.380 38.171 38.460 0.152 0.000 0.982 32 Y HN -0.080 nan 8.280 nan 0.000 0.515 33 I N -1.319 119.392 120.570 0.234 0.000 2.118 33 I HA -0.371 3.799 4.170 0.000 0.000 0.241 33 I C 2.230 178.329 176.117 -0.030 0.000 1.070 33 I CA 1.659 63.086 61.300 0.210 0.000 1.327 33 I CB -0.785 37.367 38.000 0.254 0.000 1.034 33 I HN 0.015 nan 8.210 nan 0.000 0.405 34 V N 0.988 120.897 119.914 -0.008 0.000 2.407 34 V HA -0.278 3.842 4.120 0.000 0.000 0.248 34 V C 2.674 178.680 176.094 -0.147 0.000 1.055 34 V CA 1.918 64.188 62.300 -0.049 0.000 1.049 34 V CB -0.989 30.835 31.823 0.001 0.000 0.662 34 V HN 0.518 nan 8.190 nan 0.000 0.455 35 A N 0.046 122.753 122.820 -0.187 0.000 1.972 35 A HA -0.186 4.135 4.320 0.000 0.000 0.219 35 A C 1.937 179.273 177.584 -0.414 0.000 1.169 35 A CA 1.785 53.679 52.037 -0.238 0.000 0.635 35 A CB -0.464 18.424 19.000 -0.186 0.000 0.810 35 A HN 0.613 nan 8.150 nan 0.000 0.446 36 N N -1.077 117.193 118.700 -0.716 0.000 2.280 36 N HA 0.128 4.868 4.740 0.000 0.000 0.192 36 N C 1.009 175.966 175.510 -0.921 0.000 1.109 36 N CA 0.867 53.265 53.050 -1.085 0.000 0.855 36 N CB 0.489 37.606 38.487 -2.283 0.000 0.974 36 N HN 0.598 nan 8.380 nan 0.000 0.482 37 G N 0.636 109.132 108.800 -0.506 0.000 2.147 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 37 G C -0.161 174.702 174.900 -0.063 0.000 1.005 37 G CA -0.183 44.780 45.100 -0.227 0.000 0.713 37 G HN 0.202 nan 8.290 nan 0.000 0.515 38 W N -0.486 120.816 121.300 0.003 0.000 2.183 38 W HA 0.664 5.325 4.660 0.000 0.000 0.348 38 W C 0.808 177.355 176.519 0.047 0.000 1.257 38 W CA -1.454 55.909 57.345 0.031 0.000 1.324 38 W CB 0.202 29.665 29.460 0.005 0.000 1.144 38 W HN 0.041 nan 8.180 nan 0.000 0.622 39 I N 3.991 124.760 120.570 0.331 0.000 2.291 39 I HA 0.135 4.306 4.170 0.000 0.000 0.290 39 I C -1.952 174.226 176.117 0.100 0.000 1.050 39 I CA -1.898 59.520 61.300 0.197 0.000 1.245 39 I CB 0.610 38.753 38.000 0.239 0.000 1.405 39 I HN -0.200 nan 8.210 nan 0.000 0.478 40 P HA 0.106 nan 4.420 nan 0.000 0.271 40 P C -0.746 176.539 177.300 -0.025 0.000 1.218 40 P CA -0.335 62.765 63.100 -0.000 0.000 0.780 40 P CB 0.896 32.614 31.700 0.031 0.000 0.901 41 C N 3.626 122.888 119.300 -0.062 0.000 2.985 41 C HA 0.578 5.038 4.460 0.000 0.000 0.332 41 C C -1.274 173.729 174.990 0.022 0.000 1.164 41 C CA -0.535 58.496 59.018 0.022 0.000 1.347 41 C CB 0.288 28.105 27.740 0.128 0.000 1.764 41 C HN 0.453 nan 8.230 nan 0.000 0.489 42 L N 3.909 125.221 121.223 0.147 0.000 2.331 42 L HA 0.696 5.036 4.340 0.000 0.000 0.275 42 L C -0.108 176.933 176.870 0.286 0.000 1.022 42 L CA -0.103 54.832 54.840 0.159 0.000 0.812 42 L CB 1.570 43.711 42.059 0.136 0.000 1.257 42 L HN 0.664 nan 8.230 nan 0.000 0.435 43 E N 2.162 122.526 120.200 0.274 0.000 2.367 43 E HA 0.627 4.977 4.350 0.000 0.000 0.273 43 E C -1.580 175.338 176.600 0.531 0.000 0.903 43 E CA -0.656 55.969 56.400 0.375 0.000 0.764 43 E CB 2.936 32.802 29.700 0.277 0.000 1.252 43 E HN 0.384 nan 8.360 nan 0.000 0.446 44 F N -0.640 119.452 119.950 0.238 0.000 2.645 44 F HA 0.911 5.438 4.527 0.000 0.000 0.310 44 F C -1.517 174.072 175.800 -0.353 0.000 1.102 44 F CA -1.052 56.925 58.000 -0.038 0.000 0.952 44 F CB 1.502 40.397 39.000 -0.177 0.000 1.326 44 F HN 0.493 nan 8.300 nan 0.000 0.456 45 A N 1.496 123.927 122.820 -0.649 0.000 2.517 45 A HA 0.555 4.875 4.320 0.000 0.000 0.297 45 A C -0.929 176.430 177.584 -0.375 0.000 1.050 45 A CA -0.728 50.827 52.037 -0.804 0.000 0.694 45 A CB 1.201 19.225 19.000 -1.626 0.000 1.277 45 A HN 1.037 nan 8.150 nan 0.000 0.400 46 E N 1.680 121.759 120.200 -0.202 0.000 2.425 46 E HA 0.414 4.764 4.350 0.000 0.000 0.258 46 E C 1.150 177.748 176.600 -0.003 0.000 1.151 46 E CA -0.030 56.348 56.400 -0.036 0.000 0.958 46 E CB 0.752 30.456 29.700 0.007 0.000 0.968 46 E HN 0.870 nan 8.360 nan 0.000 0.451 47 A N 2.424 125.324 122.820 0.134 0.000 1.917 47 A HA -0.258 4.062 4.320 0.000 0.000 0.219 47 A C 1.646 179.287 177.584 0.095 0.000 1.182 47 A CA 2.037 54.219 52.037 0.241 0.000 0.633 47 A CB -0.765 18.398 19.000 0.272 0.000 0.819 47 A HN 0.761 nan 8.150 nan 0.000 0.448 48 D N -0.584 119.853 120.400 0.062 0.000 2.309 48 D HA -0.057 4.583 4.640 0.000 0.000 0.212 48 D C 1.184 177.494 176.300 0.016 0.000 0.968 48 D CA 0.922 54.950 54.000 0.047 0.000 0.882 48 D CB 0.052 40.877 40.800 0.040 0.000 0.918 48 D HN 0.296 nan 8.370 nan 0.000 0.503 49 K N -0.467 119.901 120.400 -0.053 0.000 2.414 49 K HA 0.349 4.669 4.320 0.000 0.000 0.204 49 K C 0.979 177.477 176.600 -0.171 0.000 1.026 49 K CA -0.071 56.165 56.287 -0.085 0.000 1.108 49 K CB 1.338 33.761 32.500 -0.128 0.000 0.855 49 K HN -0.028 nan 8.250 nan 0.000 0.517 50 A N -0.270 122.419 122.820 -0.218 0.000 2.095 50 A HA 0.121 4.441 4.320 0.000 0.000 0.212 50 A C 0.284 177.865 177.584 -0.005 0.000 1.162 50 A CA 0.464 52.300 52.037 -0.336 0.000 0.753 50 A CB 0.053 18.556 19.000 -0.829 0.000 0.840 50 A HN 0.179 nan 8.150 nan 0.000 0.468 51 Y N -1.150 119.198 120.300 0.079 0.000 2.360 51 Y HA 0.419 4.969 4.550 0.000 0.000 0.337 51 Y C 0.499 176.419 175.900 0.034 0.000 1.039 51 Y CA -0.869 57.246 58.100 0.026 0.000 1.109 51 Y CB 1.670 40.090 38.460 -0.067 0.000 1.201 51 Y HN -0.031 nan 8.280 nan 0.000 0.458 52 V N 4.983 125.032 119.914 0.225 0.000 2.752 52 V HA 0.143 4.263 4.120 0.000 0.000 0.306 52 V C -0.180 175.976 176.094 0.103 0.000 1.099 52 V CA 0.991 63.351 62.300 0.100 0.000 1.240 52 V CB -0.139 31.656 31.823 -0.047 0.000 0.887 52 V HN 0.867 nan 8.190 nan 0.000 0.499 53 S N 4.513 120.289 115.700 0.126 0.000 2.705 53 S HA 0.573 5.043 4.470 0.000 0.000 0.280 53 S C -0.285 174.414 174.600 0.165 0.000 1.174 53 S CA -0.671 57.602 58.200 0.122 0.000 0.823 53 S CB 1.930 65.190 63.200 0.100 0.000 1.162 53 S HN 0.708 nan 8.310 nan 0.000 0.487 54 N N 0.354 119.133 118.700 0.131 0.000 2.194 54 N HA 0.062 4.802 4.740 0.000 0.000 0.231 54 N C 0.859 176.398 175.510 0.047 0.000 1.247 54 N CA 0.166 53.294 53.050 0.131 0.000 0.884 54 N CB 0.553 39.106 38.487 0.111 0.000 1.146 54 N HN 0.790 nan 8.380 nan 0.000 0.516 55 E N 0.881 121.106 120.200 0.041 0.000 2.153 55 E HA -0.043 4.307 4.350 0.000 0.000 0.194 55 E C 1.059 177.602 176.600 -0.094 0.000 0.988 55 E CA 1.033 57.423 56.400 -0.015 0.000 0.811 55 E CB -0.379 29.326 29.700 0.008 0.000 0.746 55 E HN -0.059 nan 8.360 nan 0.000 0.466 56 S N 1.061 116.706 115.700 -0.093 0.000 2.481 56 S HA 0.130 4.600 4.470 0.000 0.000 0.231 56 S C 1.895 175.986 174.600 -0.848 0.000 0.996 56 S CA 0.634 58.663 58.200 -0.283 0.000 0.942 56 S CB -0.150 62.993 63.200 -0.094 0.000 0.768 56 S HN 0.537 nan 8.310 nan 0.000 0.520 57 A N 1.248 123.540 122.820 -0.879 0.000 2.172 57 A HA 0.074 4.394 4.320 0.000 0.000 0.216 57 A C 1.837 179.059 177.584 -0.603 0.000 1.154 57 A CA 0.480 51.816 52.037 -1.169 0.000 0.701 57 A CB -0.656 18.059 19.000 -0.476 0.000 0.789 57 A HN 0.548 nan 8.150 nan 0.000 0.465 58 I N -0.761 119.588 120.570 -0.368 0.000 2.423 58 I HA -0.243 3.927 4.170 0.000 0.000 0.254 58 I C 2.079 178.101 176.117 -0.158 0.000 1.151 58 I CA 1.194 62.378 61.300 -0.193 0.000 1.421 58 I CB -0.037 37.889 38.000 -0.124 0.000 1.079 58 I HN 0.314 nan 8.210 nan 0.000 0.431 59 R N -0.418 119.947 120.500 -0.224 0.000 2.310 59 R HA 0.163 4.503 4.340 0.000 0.000 0.202 59 R C 0.062 176.451 176.300 0.148 0.000 0.933 59 R CA -0.038 56.035 56.100 -0.044 0.000 1.054 59 R CB 0.040 30.328 30.300 -0.019 0.000 0.985 59 R HN 0.246 nan 8.270 nan 0.000 0.489 60 F N -0.592 119.300 119.950 -0.096 0.000 2.403 60 F HA 0.373 4.899 4.527 -0.000 0.000 0.326 60 F C 1.607 177.366 175.800 -0.068 0.000 1.081 60 F CA -1.375 56.562 58.000 -0.104 0.000 1.041 60 F CB 1.061 39.976 39.000 -0.143 0.000 1.234 60 F HN -0.024 nan 8.300 nan 0.000 0.503 61 G N -0.003 108.874 108.800 0.128 0.000 2.624 61 G HA2 0.056 4.016 3.960 0.000 0.000 0.217 61 G HA3 0.056 4.016 3.960 0.000 0.000 0.217 61 G C -0.208 174.729 174.900 0.062 0.000 1.506 61 G CA -0.490 44.644 45.100 0.056 0.000 1.072 61 G HN 0.505 nan 8.290 nan 0.000 0.568 62 S N 0.534 116.244 115.700 0.017 0.000 3.324 62 S HA 0.263 4.733 4.470 0.000 0.000 0.229 62 S C 0.618 175.212 174.600 -0.011 0.000 1.417 62 S CA -0.173 58.037 58.200 0.017 0.000 1.211 62 S CB -0.079 63.125 63.200 0.007 0.000 1.157 62 S HN 0.848 nan 8.310 nan 0.000 0.491 63 V N -2.238 117.656 119.914 -0.033 0.000 2.991 63 V HA 0.348 4.468 4.120 0.000 0.000 0.355 63 V C 0.812 176.838 176.094 -0.114 0.000 1.384 63 V CA -0.397 61.825 62.300 -0.131 0.000 1.171 63 V CB -0.047 31.610 31.823 -0.275 0.000 1.190 63 V HN 0.307 nan 8.190 nan 0.000 0.540 64 S N -0.050 115.698 115.700 0.080 0.000 2.522 64 S HA -0.005 4.465 4.470 0.000 0.000 0.227 64 S C 1.174 175.802 174.600 0.047 0.000 0.986 64 S CA 0.720 59.031 58.200 0.186 0.000 0.929 64 S CB -0.304 63.013 63.200 0.196 0.000 0.769 64 S HN 0.839 nan 8.310 nan 0.000 0.529 65 C N 2.939 122.238 119.300 -0.001 0.000 2.517 65 C HA 0.106 4.566 4.460 0.000 0.000 0.403 65 C C 1.368 176.323 174.990 -0.059 0.000 1.467 65 C CA -0.067 58.936 59.018 -0.025 0.000 1.542 65 C CB -2.244 25.490 27.740 -0.010 0.000 2.482 65 C HN 0.705 nan 8.230 nan 0.000 0.610 66 L N 4.150 125.294 121.223 -0.132 0.000 4.001 66 L HA -0.239 4.101 4.340 0.000 0.000 0.413 66 L C -0.182 176.534 176.870 -0.257 0.000 1.185 66 L CA 0.589 55.337 54.840 -0.153 0.000 0.963 66 L CB -1.787 40.279 42.059 0.012 0.000 1.976 66 L HN 0.891 nan 8.230 nan 0.000 0.939 67 Y N 0.196 120.210 120.300 -0.477 0.000 2.335 67 Y HA 0.588 5.138 4.550 0.000 0.000 0.339 67 Y C -0.224 175.277 175.900 -0.664 0.000 0.987 67 Y CA -0.492 57.416 58.100 -0.319 0.000 1.140 67 Y CB 0.710 39.183 38.460 0.021 0.000 1.173 67 Y HN 0.019 nan 8.280 nan 0.000 0.486 68 Y N 3.222 123.188 120.300 -0.557 0.000 2.524 68 Y HA 0.311 4.861 4.550 0.000 0.000 0.347 68 Y C -0.408 175.185 175.900 -0.512 0.000 1.005 68 Y CA -1.510 56.395 58.100 -0.326 0.000 1.025 68 Y CB 1.303 39.678 38.460 -0.143 0.000 1.275 68 Y HN 0.524 nan 8.280 nan 0.000 0.460 69 D N 2.026 122.409 120.400 -0.028 0.000 2.313 69 D HA 0.121 4.761 4.640 0.000 0.000 0.247 69 D C -0.045 176.301 176.300 0.077 0.000 1.094 69 D CA 0.290 54.311 54.000 0.035 0.000 0.925 69 D CB 0.719 41.604 40.800 0.142 0.000 1.188 69 D HN 0.675 nan 8.370 nan 0.000 0.430 70 N N 0.505 119.269 118.700 0.106 0.000 2.901 70 N HA -0.182 4.558 4.740 0.000 0.000 0.248 70 N C 0.918 176.532 175.510 0.174 0.000 1.044 70 N CA 0.507 53.663 53.050 0.177 0.000 0.847 70 N CB -0.790 37.804 38.487 0.179 0.000 1.127 70 N HN 0.489 nan 8.380 nan 0.000 0.562 71 R N -0.535 119.974 120.500 0.015 0.000 2.062 71 R HA 0.011 4.351 4.340 0.000 0.000 0.229 71 R C 0.172 176.394 176.300 -0.129 0.000 1.128 71 R CA 0.873 56.893 56.100 -0.133 0.000 0.960 71 R CB -0.104 30.040 30.300 -0.261 0.000 0.855 71 R HN 0.182 nan 8.270 nan 0.000 0.432 72 Y N -0.008 120.323 120.300 0.051 0.000 2.526 72 Y HA -0.108 4.443 4.550 0.000 0.000 0.330 72 Y C 0.428 176.493 175.900 0.274 0.000 1.156 72 Y CA -0.180 57.973 58.100 0.088 0.000 1.419 72 Y CB 0.144 38.642 38.460 0.064 0.000 1.250 72 Y HN 0.014 nan 8.280 nan 0.000 0.540 73 W N 0.446 121.802 121.300 0.093 0.000 2.941 73 W HA 0.473 5.133 4.660 -0.000 0.000 0.352 73 W C -0.352 176.082 176.519 -0.143 0.000 1.368 73 W CA -1.398 55.911 57.345 -0.061 0.000 1.232 73 W CB 0.318 29.725 29.460 -0.088 0.000 1.586 73 W HN 0.138 nan 8.180 nan 0.000 0.649 74 T N 2.352 116.799 114.554 -0.179 0.000 2.806 74 T HA 0.307 4.657 4.350 0.000 0.000 0.290 74 T C 0.070 174.628 174.700 -0.237 0.000 0.966 74 T CA -0.554 61.309 62.100 -0.395 0.000 1.060 74 T CB 0.542 68.865 68.868 -0.908 0.000 0.927 74 T HN 0.226 nan 8.240 nan 0.000 0.485 75 M N 4.243 123.838 119.600 -0.009 0.000 2.219 75 M HA 0.163 4.643 4.480 0.000 0.000 0.353 75 M C -0.374 176.147 176.300 0.368 0.000 1.304 75 M CA -0.397 55.007 55.300 0.172 0.000 1.115 75 M CB 0.481 33.152 32.600 0.119 0.000 1.664 75 M HN 0.699 nan 8.290 nan 0.000 0.459 76 W N 8.788 130.275 121.300 0.312 0.000 2.437 76 W HA 0.178 4.838 4.660 -0.000 0.000 0.312 76 W C -0.098 176.521 176.519 0.166 0.000 1.242 76 W CA -0.182 57.344 57.345 0.302 0.000 1.340 76 W CB 0.429 30.023 29.460 0.224 0.000 1.327 76 W HN 0.903 nan 8.180 nan 0.000 0.476 77 K N 1.858 122.032 120.400 -0.377 0.000 1.779 77 K HA -0.307 4.013 4.320 0.000 0.000 0.128 77 K C -0.309 176.247 176.600 -0.073 0.000 1.288 77 K CA 1.429 57.524 56.287 -0.319 0.000 0.398 77 K CB -1.355 30.873 32.500 -0.452 0.000 0.609 77 K HN 0.530 nan 8.250 nan 0.000 0.874 78 L N 1.134 122.338 121.223 -0.031 0.000 2.309 78 L HA 0.480 4.820 4.340 0.000 0.000 0.261 78 L C -2.390 174.454 176.870 -0.043 0.000 1.021 78 L CA -2.374 52.474 54.840 0.013 0.000 0.823 78 L CB 1.750 43.849 42.059 0.067 0.000 1.366 78 L HN 0.354 nan 8.230 nan 0.000 0.423 79 P HA 0.045 nan 4.420 nan 0.000 0.265 79 P C -0.637 176.325 177.300 -0.563 0.000 1.187 79 P CA 0.328 63.199 63.100 -0.382 0.000 0.766 79 P CB 0.283 31.598 31.700 -0.642 0.000 0.820 80 M N 2.664 122.084 119.600 -0.299 0.000 3.586 80 M HA 0.198 4.678 4.480 0.000 0.000 0.225 80 M C -0.455 175.788 176.300 -0.094 0.000 1.428 80 M CA -0.210 55.013 55.300 -0.128 0.000 1.613 80 M CB -0.873 31.722 32.600 -0.007 0.000 1.063 80 M HN 0.174 nan 8.290 nan 0.000 0.593 81 F N 1.068 121.076 119.950 0.096 0.000 2.608 81 F HA 0.261 4.788 4.527 0.000 0.000 0.380 81 F C 1.585 177.424 175.800 0.066 0.000 1.083 81 F CA 1.091 59.140 58.000 0.082 0.000 1.266 81 F CB -0.068 38.969 39.000 0.061 0.000 1.076 81 F HN 0.772 nan 8.300 nan 0.000 0.574 82 G N 1.123 110.066 108.800 0.238 0.000 2.176 82 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 82 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 82 G C 0.160 175.121 174.900 0.102 0.000 0.979 82 G CA -0.236 44.952 45.100 0.147 0.000 0.641 82 G HN 0.936 nan 8.290 nan 0.000 0.530 83 C N 1.972 121.329 119.300 0.096 0.000 2.566 83 C HA 0.689 5.149 4.460 0.000 0.000 0.393 83 C C 1.621 176.646 174.990 0.058 0.000 1.309 83 C CA 0.212 59.272 59.018 0.070 0.000 1.801 83 C CB -0.479 27.299 27.740 0.062 0.000 2.493 83 C HN 0.605 nan 8.230 nan 0.000 0.575 84 R N 2.488 123.015 120.500 0.045 0.000 2.629 84 R HA 0.339 4.679 4.340 0.000 0.000 0.408 84 R C -0.784 175.533 176.300 0.027 0.000 1.057 84 R CA -0.354 55.764 56.100 0.029 0.000 1.119 84 R CB -0.025 30.286 30.300 0.018 0.000 1.403 84 R HN 0.594 nan 8.270 nan 0.000 0.576 85 D N 1.928 122.350 120.400 0.036 0.000 2.462 85 D HA 0.226 4.866 4.640 0.000 0.000 0.245 85 D C -1.578 174.747 176.300 0.041 0.000 1.122 85 D CA -2.613 51.408 54.000 0.035 0.000 0.864 85 D CB 2.066 42.887 40.800 0.035 0.000 1.098 85 D HN -0.101 nan 8.370 nan 0.000 0.541 86 P HA -0.160 nan 4.420 nan 0.000 0.218 86 P C 1.588 178.916 177.300 0.047 0.000 1.148 86 P CA 0.866 63.996 63.100 0.051 0.000 0.822 86 P CB 0.219 31.950 31.700 0.051 0.000 0.784 87 M N -0.442 119.182 119.600 0.039 0.000 2.213 87 M HA -0.113 4.367 4.480 0.000 0.000 0.263 87 M C 2.244 178.568 176.300 0.039 0.000 1.062 87 M CA 1.543 56.865 55.300 0.036 0.000 1.105 87 M CB -1.604 31.014 32.600 0.029 0.000 1.385 87 M HN 0.102 nan 8.290 nan 0.000 0.417 88 Q N -0.268 119.559 119.800 0.044 0.000 2.124 88 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 88 Q C 2.256 178.291 176.000 0.059 0.000 0.977 88 Q CA 1.330 57.165 55.803 0.052 0.000 0.850 88 Q CB -0.147 28.624 28.738 0.054 0.000 0.901 88 Q HN 0.353 nan 8.270 nan 0.000 0.429 89 V N 1.074 121.022 119.914 0.056 0.000 2.295 89 V HA -0.258 3.862 4.120 0.000 0.000 0.246 89 V C 2.181 178.300 176.094 0.042 0.000 1.049 89 V CA 1.517 63.850 62.300 0.055 0.000 1.024 89 V CB -0.556 31.302 31.823 0.057 0.000 0.648 89 V HN 0.345 nan 8.190 nan 0.000 0.447 90 L N -0.547 120.700 121.223 0.040 0.000 2.046 90 L HA -0.175 4.165 4.340 0.000 0.000 0.208 90 L C 2.812 179.690 176.870 0.014 0.000 1.077 90 L CA 1.628 56.485 54.840 0.028 0.000 0.747 90 L CB -0.638 41.440 42.059 0.032 0.000 0.896 90 L HN 0.235 nan 8.230 nan 0.000 0.432 91 R N -0.287 120.228 120.500 0.027 0.000 2.096 91 R HA -0.145 4.195 4.340 0.000 0.000 0.235 91 R C 2.193 178.512 176.300 0.032 0.000 1.127 91 R CA 1.011 57.128 56.100 0.028 0.000 0.968 91 R CB -0.190 30.136 30.300 0.042 0.000 0.861 91 R HN 0.339 nan 8.270 nan 0.000 0.440 92 E N 0.718 120.951 120.200 0.055 0.000 2.152 92 E HA -0.104 4.246 4.350 0.000 0.000 0.192 92 E C 2.036 178.571 176.600 -0.108 0.000 0.983 92 E CA 0.799 57.248 56.400 0.081 0.000 0.818 92 E CB -0.100 29.710 29.700 0.184 0.000 0.758 92 E HN 0.375 nan 8.360 nan 0.000 0.467 93 I N 0.481 120.992 120.570 -0.099 0.000 2.163 93 I HA -0.272 3.898 4.170 0.000 0.000 0.243 93 I C 2.384 178.387 176.117 -0.190 0.000 1.085 93 I CA 0.858 62.062 61.300 -0.160 0.000 1.347 93 I CB -0.412 37.541 38.000 -0.079 0.000 1.044 93 I HN -0.060 nan 8.210 nan 0.000 0.408 94 V N 1.124 120.968 119.914 -0.115 0.000 2.287 94 V HA -0.338 3.782 4.120 0.000 0.000 0.248 94 V C 2.729 178.733 176.094 -0.150 0.000 1.053 94 V CA 2.170 64.406 62.300 -0.107 0.000 1.027 94 V CB -1.104 30.689 31.823 -0.052 0.000 0.646 94 V HN 0.525 nan 8.190 nan 0.000 0.447 95 A N -1.120 121.622 122.820 -0.131 0.000 1.902 95 A HA -0.284 4.036 4.320 0.000 0.000 0.217 95 A C 2.431 179.763 177.584 -0.421 0.000 1.181 95 A CA 2.067 54.046 52.037 -0.097 0.000 0.623 95 A CB -1.195 17.898 19.000 0.154 0.000 0.818 95 A HN 0.624 nan 8.150 nan 0.000 0.443 96 C N -0.012 118.716 119.300 -0.953 0.000 2.432 96 C HA -0.115 4.345 4.460 0.000 0.000 0.277 96 C C 3.217 177.768 174.990 -0.732 0.000 1.249 96 C CA 2.372 60.395 59.018 -1.658 0.000 1.725 96 C CB -1.441 25.279 27.740 -1.699 0.000 2.028 96 C HN 0.743 nan 8.230 nan 0.000 0.477 97 T N -1.203 113.082 114.554 -0.448 0.000 2.915 97 T HA -0.185 4.165 4.350 0.000 0.000 0.269 97 T C 1.895 176.473 174.700 -0.204 0.000 1.071 97 T CA 1.763 63.710 62.100 -0.256 0.000 1.132 97 T CB -0.535 68.223 68.868 -0.184 0.000 0.878 97 T HN 0.745 nan 8.240 nan 0.000 0.479 98 K N 1.408 121.684 120.400 -0.208 0.000 2.057 98 K HA 0.098 4.418 4.320 0.000 0.000 0.206 98 K C 2.585 179.068 176.600 -0.196 0.000 1.050 98 K CA 1.103 57.295 56.287 -0.158 0.000 0.935 98 K CB -0.556 31.877 32.500 -0.113 0.000 0.715 98 K HN 0.402 nan 8.250 nan 0.000 0.439 99 A N 0.174 122.843 122.820 -0.252 0.000 1.968 99 A HA -0.001 4.319 4.320 0.000 0.000 0.217 99 A C 0.533 177.667 177.584 -0.751 0.000 1.169 99 A CA 0.832 52.633 52.037 -0.394 0.000 0.638 99 A CB -0.073 18.811 19.000 -0.193 0.000 0.812 99 A HN 0.295 nan 8.150 nan 0.000 0.446 100 F N -0.500 119.305 119.950 -0.242 0.000 2.531 100 F HA 0.309 4.837 4.527 0.000 0.000 0.333 100 F C -1.771 173.918 175.800 -0.183 0.000 1.292 100 F CA -1.715 56.160 58.000 -0.209 0.000 1.184 100 F CB 1.652 40.455 39.000 -0.328 0.000 1.426 100 F HN 0.079 nan 8.300 nan 0.000 0.559 101 P HA -0.077 nan 4.420 nan 0.000 0.229 101 P C 0.411 177.673 177.300 -0.064 0.000 1.160 101 P CA 1.230 64.285 63.100 -0.074 0.000 0.777 101 P CB 0.467 32.117 31.700 -0.084 0.000 0.814 102 D N -0.600 119.784 120.400 -0.026 0.000 2.349 102 D HA 0.198 4.838 4.640 0.000 0.000 0.214 102 D C 0.915 177.175 176.300 -0.067 0.000 1.063 102 D CA 0.066 54.040 54.000 -0.044 0.000 0.847 102 D CB 0.332 41.132 40.800 -0.001 0.000 0.933 102 D HN 0.125 nan 8.370 nan 0.000 0.513 103 A N 0.150 122.953 122.820 -0.029 0.000 2.279 103 A HA 0.437 4.757 4.320 0.000 0.000 0.303 103 A C -0.689 176.776 177.584 -0.198 0.000 1.108 103 A CA -0.451 51.562 52.037 -0.041 0.000 0.830 103 A CB 0.382 19.433 19.000 0.086 0.000 1.106 103 A HN -0.026 nan 8.150 nan 0.000 0.493 104 Y N 0.307 120.459 120.300 -0.247 0.000 2.442 104 Y HA 0.396 4.946 4.550 0.000 0.000 0.330 104 Y C 0.300 176.090 175.900 -0.183 0.000 1.129 104 Y CA 0.482 58.396 58.100 -0.310 0.000 1.365 104 Y CB 0.892 39.007 38.460 -0.575 0.000 1.233 104 Y HN 0.303 nan 8.280 nan 0.000 0.529 105 V N 4.855 124.832 119.914 0.105 0.000 2.638 105 V HA 0.586 4.706 4.120 0.000 0.000 0.306 105 V C -0.649 175.553 176.094 0.179 0.000 1.052 105 V CA -1.202 61.199 62.300 0.168 0.000 0.885 105 V CB 1.933 33.758 31.823 0.003 0.000 0.999 105 V HN 0.780 nan 8.190 nan 0.000 0.424 106 R N 3.740 124.364 120.500 0.207 0.000 2.686 106 R HA 0.836 5.176 4.340 0.000 0.000 0.286 106 R C -1.604 174.611 176.300 -0.142 0.000 0.969 106 R CA -0.888 55.197 56.100 -0.024 0.000 0.898 106 R CB 2.229 32.450 30.300 -0.131 0.000 1.183 106 R HN 0.538 nan 8.270 nan 0.000 0.456 107 L N 3.797 124.803 121.223 -0.362 0.000 2.264 107 L HA 0.468 4.808 4.340 0.000 0.000 0.289 107 L C -0.530 176.061 176.870 -0.464 0.000 1.044 107 L CA -0.367 54.225 54.840 -0.414 0.000 0.807 107 L CB 1.576 43.303 42.059 -0.554 0.000 1.192 107 L HN 0.667 nan 8.230 nan 0.000 0.425 108 V N 2.390 122.100 119.914 -0.340 0.000 3.126 108 V HA 1.076 5.196 4.120 0.000 0.000 0.314 108 V C -0.510 175.331 176.094 -0.422 0.000 1.138 108 V CA -0.222 61.834 62.300 -0.407 0.000 1.034 108 V CB 1.429 32.955 31.823 -0.493 0.000 1.075 108 V HN 1.140 nan 8.190 nan 0.000 0.442 109 A N 1.064 123.581 122.820 -0.506 0.000 2.520 109 A HA 0.905 5.225 4.320 0.000 0.000 0.298 109 A C -1.526 175.724 177.584 -0.557 0.000 1.051 109 A CA -0.430 51.365 52.037 -0.404 0.000 0.690 109 A CB 1.481 20.451 19.000 -0.050 0.000 1.281 109 A HN 0.831 nan 8.150 nan 0.000 0.402 110 F N 1.034 120.958 119.950 -0.043 0.000 2.480 110 F HA 0.496 5.023 4.527 -0.000 0.000 0.329 110 F C 0.236 176.016 175.800 -0.033 0.000 1.091 110 F CA -0.582 57.380 58.000 -0.062 0.000 0.972 110 F CB 1.903 40.909 39.000 0.011 0.000 1.150 110 F HN 0.551 nan 8.300 nan 0.000 0.467 111 D N 2.107 122.564 120.400 0.096 0.000 2.303 111 D HA 0.086 4.726 4.640 0.000 0.000 0.236 111 D C 0.361 176.761 176.300 0.167 0.000 1.068 111 D CA -0.264 53.813 54.000 0.129 0.000 0.830 111 D CB 0.946 41.713 40.800 -0.054 0.000 1.109 111 D HN 0.646 nan 8.370 nan 0.000 0.496 112 N N 3.202 122.019 118.700 0.196 0.000 2.412 112 N HA -0.112 4.628 4.740 0.000 0.000 0.184 112 N C 0.698 176.265 175.510 0.097 0.000 1.101 112 N CA 0.469 53.599 53.050 0.135 0.000 0.881 112 N CB 0.304 38.875 38.487 0.139 0.000 0.969 112 N HN 0.375 nan 8.380 nan 0.000 0.459 113 Q N 1.083 120.949 119.800 0.110 0.000 2.165 113 Q HA 0.136 4.476 4.340 0.000 0.000 0.197 113 Q C 1.420 177.458 176.000 0.065 0.000 0.952 113 Q CA 0.872 56.724 55.803 0.083 0.000 0.848 113 Q CB -0.032 28.764 28.738 0.097 0.000 0.931 113 Q HN 0.474 nan 8.270 nan 0.000 0.470 114 K N 0.974 121.415 120.400 0.067 0.000 2.366 114 K HA -0.038 4.282 4.320 0.000 0.000 0.198 114 K C 0.239 176.859 176.600 0.034 0.000 1.044 114 K CA 0.000 56.312 56.287 0.042 0.000 0.973 114 K CB 0.121 32.637 32.500 0.027 0.000 0.767 114 K HN 0.186 nan 8.250 nan 0.000 0.475 115 Q N 0.990 120.818 119.800 0.046 0.000 2.448 115 Q HA -0.198 4.142 4.340 0.000 0.000 0.356 115 Q C -1.623 174.401 176.000 0.040 0.000 1.430 115 Q CA 0.101 55.928 55.803 0.039 0.000 1.011 115 Q CB -0.885 27.865 28.738 0.019 0.000 1.203 115 Q HN 0.117 nan 8.270 nan 0.000 0.351 116 V N 1.435 121.389 119.914 0.066 0.000 3.147 116 V HA 0.294 4.414 4.120 0.000 0.000 0.299 116 V C -1.064 175.109 176.094 0.131 0.000 1.302 116 V CA -0.506 61.838 62.300 0.073 0.000 1.015 116 V CB 2.182 34.010 31.823 0.008 0.000 1.086 116 V HN 0.532 nan 8.190 nan 0.000 0.437 117 Q N 2.870 122.767 119.800 0.162 0.000 2.311 117 Q HA 0.275 4.615 4.340 0.000 0.000 0.272 117 Q C 0.165 176.046 176.000 -0.198 0.000 1.012 117 Q CA 0.558 56.343 55.803 -0.029 0.000 0.891 117 Q CB 0.951 29.639 28.738 -0.083 0.000 1.201 117 Q HN 0.779 nan 8.270 nan 0.000 0.391 118 I N 3.888 124.235 120.570 -0.370 0.000 4.227 118 I HA 0.131 4.301 4.170 0.000 0.000 0.334 118 I C -0.830 175.022 176.117 -0.441 0.000 1.341 118 I CA -0.102 60.895 61.300 -0.504 0.000 1.123 118 I CB 0.635 38.064 38.000 -0.950 0.000 1.097 118 I HN 0.780 nan 8.210 nan 0.000 0.399 119 M N -0.883 118.515 119.600 -0.336 0.000 2.682 119 M HA 0.828 5.308 4.480 0.000 0.000 0.272 119 M C -0.745 175.450 176.300 -0.175 0.000 1.232 119 M CA -0.528 54.674 55.300 -0.163 0.000 0.849 119 M CB 1.471 34.080 32.600 0.016 0.000 1.695 119 M HN -0.182 nan 8.290 nan 0.000 0.481 120 G N 1.004 109.753 108.800 -0.085 0.000 2.498 120 G HA2 0.656 4.616 3.960 0.000 0.000 0.301 120 G HA3 0.656 4.616 3.960 0.000 0.000 0.301 120 G C -2.032 172.876 174.900 0.013 0.000 1.577 120 G CA -0.576 44.427 45.100 -0.162 0.000 0.868 120 G HN 1.743 nan 8.290 nan 0.000 0.599 121 F N -0.274 119.645 119.950 -0.052 0.000 2.719 121 F HA 0.762 5.289 4.527 -0.000 0.000 0.309 121 F C -1.405 174.419 175.800 0.039 0.000 1.138 121 F CA -1.603 56.411 58.000 0.023 0.000 0.943 121 F CB 1.258 40.380 39.000 0.203 0.000 1.304 121 F HN 0.552 nan 8.300 nan 0.000 0.445 122 L N 2.590 123.960 121.223 0.244 0.000 2.410 122 L HA 0.480 4.820 4.340 0.000 0.000 0.273 122 L C 0.674 177.662 176.870 0.197 0.000 1.152 122 L CA 0.142 55.056 54.840 0.124 0.000 0.855 122 L CB 1.553 43.662 42.059 0.083 0.000 1.129 122 L HN 0.790 nan 8.230 nan 0.000 0.463 123 V N 0.953 120.911 119.914 0.075 0.000 3.635 123 V HA 0.338 4.458 4.120 0.000 0.000 0.266 123 V C 0.237 176.346 176.094 0.026 0.000 1.316 123 V CA 0.019 62.372 62.300 0.088 0.000 1.060 123 V CB -0.298 31.541 31.823 0.026 0.000 0.820 123 V HN 0.829 nan 8.190 nan 0.000 0.447 124 Q N 1.249 121.040 119.800 -0.014 0.000 2.289 124 Q HA 0.595 4.935 4.340 0.000 0.000 0.270 124 Q C -1.429 174.481 176.000 -0.150 0.000 1.038 124 Q CA -0.667 55.092 55.803 -0.074 0.000 0.812 124 Q CB 2.370 31.047 28.738 -0.102 0.000 1.300 124 Q HN 0.611 nan 8.270 nan 0.000 0.427 125 R N 3.635 124.019 120.500 -0.193 0.000 2.534 125 R HA 0.545 4.885 4.340 0.000 0.000 0.301 125 R C -2.252 173.832 176.300 -0.360 0.000 0.961 125 R CA -1.761 54.113 56.100 -0.377 0.000 0.871 125 R CB 1.247 31.459 30.300 -0.147 0.000 1.170 125 R HN 0.521 nan 8.270 nan 0.000 0.446 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 62.893 63.100 -0.346 0.000 0.800 126 P CB 0.000 31.488 31.700 -0.354 0.000 0.726