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 3c1l_1_C DATA FIRST_RESID 3 DATA SEQUENCE GKISALDLXX GELSEPTKAY FAKCEEKLGL VPNVLKAYAF DDKKLRAFTD DATA SEQUENCE IYNDLXLGES GLSKLDREXI AVAVSSINHC YYCLTAHGAA VRQLSGDPAL DATA SEQUENCE GEXLVXNFRA ADLSPRQTAX LEFAVKLTEE PAKIVEADRA ALRKAGFSDR DATA SEQUENCE DIWDIASTAA FFNXSNRVAA AIDXRPNDEY HAXAR 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 3 G C 0.000 174.924 174.900 0.039 0.000 0.946 3 G CA 0.000 45.123 45.100 0.039 0.000 0.502 4 K N 0.778 121.206 120.400 0.047 0.000 2.143 4 K HA 0.746 5.067 4.320 0.002 0.000 0.272 4 K C 1.267 177.903 176.600 0.060 0.000 1.001 4 K CA -0.201 56.114 56.287 0.045 0.000 0.915 4 K CB 0.734 33.258 32.500 0.040 0.000 1.047 4 K HN 0.746 nan 8.250 nan 0.000 0.458 5 I N -1.560 119.043 120.570 0.055 0.000 3.251 5 I HA 0.143 4.314 4.170 0.002 0.000 0.277 5 I C 0.676 176.833 176.117 0.068 0.000 1.268 5 I CA 0.618 61.960 61.300 0.071 0.000 1.449 5 I CB 0.188 38.226 38.000 0.064 0.000 1.083 5 I HN 0.579 nan 8.210 nan 0.000 0.464 6 S N -0.294 115.434 115.700 0.045 0.000 2.643 6 S HA 0.657 5.128 4.470 0.002 0.000 0.266 6 S C 0.141 174.752 174.600 0.018 0.000 1.130 6 S CA -0.297 57.922 58.200 0.031 0.000 0.817 6 S CB 1.058 64.255 63.200 -0.006 0.000 1.107 6 S HN 0.154 nan 8.310 nan 0.000 0.471 7 A N 0.255 123.082 122.820 0.011 0.000 2.251 7 A HA 0.487 4.808 4.320 0.002 0.000 0.209 7 A C 0.573 178.146 177.584 -0.019 0.000 1.187 7 A CA 0.063 52.101 52.037 0.002 0.000 0.823 7 A CB -0.642 18.362 19.000 0.007 0.000 0.846 7 A HN 0.663 nan 8.150 nan 0.000 0.486 8 L N -0.149 121.052 121.223 -0.036 0.000 2.360 8 L HA 0.264 4.605 4.340 0.002 0.000 0.271 8 L C -0.131 176.701 176.870 -0.063 0.000 1.057 8 L CA -0.881 53.922 54.840 -0.060 0.000 0.803 8 L CB 1.053 43.054 42.059 -0.095 0.000 1.207 8 L HN 0.124 nan 8.230 nan 0.000 0.445 9 D N 2.446 122.805 120.400 -0.069 0.000 2.429 9 D HA 0.342 4.983 4.640 0.002 0.000 0.253 9 D C -0.182 176.055 176.300 -0.104 0.000 1.294 9 D CA 0.078 54.038 54.000 -0.067 0.000 1.063 9 D CB 0.203 40.969 40.800 -0.057 0.000 1.096 9 D HN 0.365 nan 8.370 nan 0.000 0.516 14 E N -0.029 120.200 120.200 0.049 0.000 2.052 14 E HA 0.516 4.867 4.350 0.002 0.000 0.283 14 E C 0.524 177.141 176.600 0.029 0.000 1.071 14 E CA -0.407 56.016 56.400 0.037 0.000 0.851 14 E CB 0.273 29.989 29.700 0.026 0.000 1.066 14 E HN 0.505 nan 8.360 nan 0.000 0.396 15 L N 3.425 124.662 121.223 0.022 0.000 2.452 15 L HA 0.268 4.609 4.340 0.002 0.000 0.267 15 L C 1.286 178.131 176.870 -0.042 0.000 1.188 15 L CA -0.179 54.648 54.840 -0.020 0.000 0.821 15 L CB 0.816 42.845 42.059 -0.050 0.000 1.102 15 L HN 0.644 nan 8.230 nan 0.000 0.470 16 S N 0.623 116.282 115.700 -0.070 0.000 2.600 16 S HA 0.097 4.568 4.470 0.002 0.000 0.265 16 S C 0.834 175.391 174.600 -0.072 0.000 1.325 16 S CA -0.680 57.483 58.200 -0.062 0.000 1.002 16 S CB 1.001 64.159 63.200 -0.069 0.000 0.921 16 S HN 0.619 nan 8.310 nan 0.000 0.554 17 E N 1.207 121.379 120.200 -0.047 0.000 2.072 17 E HA -0.054 4.297 4.350 0.002 0.000 0.191 17 E C -0.629 175.944 176.600 -0.047 0.000 0.985 17 E CA 1.225 57.602 56.400 -0.038 0.000 0.801 17 E CB -1.852 27.837 29.700 -0.019 0.000 0.750 17 E HN 0.573 nan 8.360 nan 0.000 0.452 18 P HA -0.102 nan 4.420 nan 0.000 0.215 18 P C 1.442 178.696 177.300 -0.076 0.000 1.153 18 P CA 1.563 64.635 63.100 -0.047 0.000 0.853 18 P CB -0.101 31.566 31.700 -0.056 0.000 0.788 19 T N -0.642 113.815 114.554 -0.162 0.000 2.777 19 T HA -0.106 4.245 4.350 0.002 0.000 0.266 19 T C 1.664 176.095 174.700 -0.448 0.000 1.040 19 T CA 1.178 63.075 62.100 -0.337 0.000 1.141 19 T CB -0.434 68.176 68.868 -0.431 0.000 0.868 19 T HN 0.218 nan 8.240 nan 0.000 0.444 20 K N 0.996 121.243 120.400 -0.256 0.000 2.097 20 K HA 0.026 4.347 4.320 0.002 0.000 0.206 20 K C 2.628 179.230 176.600 0.004 0.000 1.049 20 K CA 1.115 57.332 56.287 -0.118 0.000 0.933 20 K CB -0.240 32.238 32.500 -0.037 0.000 0.717 20 K HN 0.278 nan 8.250 nan 0.000 0.442 21 A N 0.624 123.449 122.820 0.009 0.000 1.902 21 A HA -0.205 4.116 4.320 0.002 0.000 0.217 21 A C 2.031 179.683 177.584 0.113 0.000 1.181 21 A CA 1.242 53.312 52.037 0.055 0.000 0.623 21 A CB -0.693 18.334 19.000 0.044 0.000 0.818 21 A HN 0.410 nan 8.150 nan 0.000 0.443 22 Y N -0.579 119.718 120.300 -0.005 0.000 2.200 22 Y HA -0.171 4.380 4.550 0.002 0.000 0.290 22 Y C 1.899 177.943 175.900 0.240 0.000 1.137 22 Y CA 1.436 59.580 58.100 0.074 0.000 1.163 22 Y CB -0.345 38.133 38.460 0.031 0.000 0.988 22 Y HN 0.282 nan 8.280 nan 0.000 0.518 23 F N -0.033 119.928 119.950 0.018 0.000 2.171 23 F HA -0.123 4.406 4.527 0.002 0.000 0.300 23 F C 2.616 178.362 175.800 -0.089 0.000 1.090 23 F CA 0.748 58.715 58.000 -0.055 0.000 1.293 23 F CB -1.584 37.436 39.000 0.033 0.000 1.013 23 F HN 0.181 nan 8.300 nan 0.000 0.486 24 A N 0.072 122.974 122.820 0.136 0.000 1.933 24 A HA -0.202 4.120 4.320 0.002 0.000 0.218 24 A C 2.303 179.881 177.584 -0.010 0.000 1.175 24 A CA 1.487 53.554 52.037 0.050 0.000 0.628 24 A CB -0.598 18.430 19.000 0.046 0.000 0.814 24 A HN 0.309 nan 8.150 nan 0.000 0.444 25 K N -0.766 119.609 120.400 -0.042 0.000 2.147 25 K HA -0.129 4.192 4.320 0.002 0.000 0.205 25 K C 2.044 178.558 176.600 -0.142 0.000 1.049 25 K CA 1.284 57.519 56.287 -0.087 0.000 0.936 25 K CB -0.478 31.963 32.500 -0.098 0.000 0.722 25 K HN 0.568 nan 8.250 nan 0.000 0.446 26 C N 1.556 120.729 119.300 -0.210 0.000 2.432 26 C HA -0.082 4.379 4.460 0.002 0.000 0.277 26 C C 2.460 177.378 174.990 -0.120 0.000 1.249 26 C CA 0.743 59.644 59.018 -0.194 0.000 1.725 26 C CB -0.646 26.958 27.740 -0.227 0.000 2.028 26 C HN 0.493 nan 8.230 nan 0.000 0.477 27 E N 0.421 120.568 120.200 -0.089 0.000 2.051 27 E HA -0.221 4.130 4.350 0.002 0.000 0.192 27 E C 2.228 178.793 176.600 -0.057 0.000 0.991 27 E CA 0.847 57.204 56.400 -0.072 0.000 0.799 27 E CB -0.430 29.242 29.700 -0.046 0.000 0.748 27 E HN 0.592 nan 8.360 nan 0.000 0.449 28 E N 1.134 121.307 120.200 -0.046 0.000 2.085 28 E HA -0.234 4.117 4.350 0.002 0.000 0.194 28 E C 2.184 178.763 176.600 -0.035 0.000 0.994 28 E CA 2.063 58.443 56.400 -0.034 0.000 0.801 28 E CB 0.063 29.748 29.700 -0.026 0.000 0.743 28 E HN 0.212 nan 8.360 nan 0.000 0.453 29 K N 0.441 120.814 120.400 -0.045 0.000 2.128 29 K HA 0.088 4.409 4.320 0.002 0.000 0.202 29 K C 2.296 178.877 176.600 -0.032 0.000 1.050 29 K CA 1.040 57.308 56.287 -0.033 0.000 0.966 29 K CB -0.403 32.079 32.500 -0.031 0.000 0.759 29 K HN 0.179 nan 8.250 nan 0.000 0.454 30 L N -1.543 119.650 121.223 -0.050 0.000 2.609 30 L HA 0.305 4.646 4.340 0.002 0.000 0.230 30 L C 1.863 178.689 176.870 -0.074 0.000 1.087 30 L CA 0.470 55.280 54.840 -0.051 0.000 0.874 30 L CB 0.609 42.633 42.059 -0.059 0.000 1.114 30 L HN 0.546 nan 8.230 nan 0.000 0.488 31 G N 1.453 110.207 108.800 -0.077 0.000 2.184 31 G HA2 -0.284 3.678 3.960 0.002 0.000 0.264 31 G HA3 -0.284 3.678 3.960 0.002 0.000 0.264 31 G C 0.009 174.833 174.900 -0.126 0.000 0.975 31 G CA 0.710 45.757 45.100 -0.089 0.000 0.642 31 G HN 0.336 nan 8.290 nan 0.000 0.536 32 L N -4.000 117.132 121.223 -0.151 0.000 2.671 32 L HA 0.864 5.205 4.340 0.002 0.000 0.259 32 L C -0.425 176.328 176.870 -0.195 0.000 1.021 32 L CA -1.606 53.118 54.840 -0.193 0.000 0.871 32 L CB 1.401 43.284 42.059 -0.293 0.000 1.472 32 L HN 0.217 nan 8.230 nan 0.000 0.410 33 V N 0.878 120.654 119.914 -0.230 0.000 2.333 33 V HA 0.465 4.586 4.120 0.002 0.000 0.274 33 V C -2.143 173.800 176.094 -0.253 0.000 1.028 33 V CA -1.458 60.654 62.300 -0.313 0.000 0.851 33 V CB 0.762 32.271 31.823 -0.523 0.000 1.000 33 V HN 0.683 nan 8.190 nan 0.000 0.456 34 P HA 0.013 nan 4.420 nan 0.000 0.260 34 P C 0.595 177.898 177.300 0.005 0.000 1.172 34 P CA 0.409 63.519 63.100 0.016 0.000 0.760 34 P CB 0.419 32.173 31.700 0.090 0.000 0.773 35 N N 2.338 121.109 118.700 0.118 0.000 2.289 35 N HA -0.117 4.625 4.740 0.002 0.000 0.184 35 N C 1.752 177.323 175.510 0.101 0.000 1.016 35 N CA 0.616 53.734 53.050 0.114 0.000 0.872 35 N CB -0.724 37.887 38.487 0.207 0.000 0.973 35 N HN 0.186 nan 8.380 nan 0.000 0.433 36 V N 1.341 121.325 119.914 0.117 0.000 2.380 36 V HA -0.188 3.933 4.120 0.002 0.000 0.251 36 V C 1.986 178.077 176.094 -0.006 0.000 1.063 36 V CA 1.374 63.625 62.300 -0.082 0.000 1.055 36 V CB -0.266 31.443 31.823 -0.190 0.000 0.657 36 V HN 0.249 nan 8.190 nan 0.000 0.455 37 L N -0.767 120.483 121.223 0.046 0.000 2.141 37 L HA -0.161 4.180 4.340 0.002 0.000 0.209 37 L C 2.617 179.649 176.870 0.271 0.000 1.094 37 L CA 1.777 56.720 54.840 0.171 0.000 0.763 37 L CB -0.647 41.541 42.059 0.215 0.000 0.908 37 L HN 0.290 nan 8.230 nan 0.000 0.437 38 K N 0.344 120.817 120.400 0.121 0.000 2.057 38 K HA -0.092 4.229 4.320 0.002 0.000 0.206 38 K C 2.311 179.023 176.600 0.187 0.000 1.050 38 K CA 1.210 57.617 56.287 0.199 0.000 0.935 38 K CB -0.258 32.283 32.500 0.069 0.000 0.715 38 K HN 0.239 nan 8.250 nan 0.000 0.439 39 A N 0.632 123.516 122.820 0.107 0.000 1.917 39 A HA -0.204 4.117 4.320 0.002 0.000 0.219 39 A C 1.731 179.355 177.584 0.066 0.000 1.182 39 A CA 1.507 53.570 52.037 0.043 0.000 0.633 39 A CB -0.760 18.189 19.000 -0.084 0.000 0.819 39 A HN 0.342 nan 8.150 nan 0.000 0.448 40 Y N -0.840 119.467 120.300 0.012 0.000 2.546 40 Y HA 0.264 4.815 4.550 0.002 0.000 0.287 40 Y C 2.437 178.179 175.900 -0.264 0.000 1.158 40 Y CA 0.327 58.344 58.100 -0.139 0.000 1.307 40 Y CB -0.051 38.287 38.460 -0.203 0.000 1.036 40 Y HN 0.328 nan 8.280 nan 0.000 0.532 41 A N -0.108 122.770 122.820 0.096 0.000 2.235 41 A HA -0.072 4.249 4.320 0.002 0.000 0.208 41 A C 1.683 179.266 177.584 -0.001 0.000 1.172 41 A CA 0.410 52.482 52.037 0.059 0.000 0.786 41 A CB -1.525 17.608 19.000 0.221 0.000 0.804 41 A HN 0.625 nan 8.150 nan 0.000 0.479 42 F N -0.826 119.145 119.950 0.035 0.000 2.451 42 F HA 0.146 4.674 4.527 0.002 0.000 0.299 42 F C 0.226 176.032 175.800 0.010 0.000 1.101 42 F CA 0.452 58.457 58.000 0.009 0.000 1.436 42 F CB -0.092 38.897 39.000 -0.019 0.000 1.074 42 F HN 0.170 nan 8.300 nan 0.000 0.553 43 D N 0.170 120.222 120.400 -0.579 0.000 2.616 43 D HA 0.116 4.757 4.640 0.002 0.000 0.238 43 D C -0.029 176.114 176.300 -0.261 0.000 1.354 43 D CA -0.441 53.343 54.000 -0.360 0.000 0.970 43 D CB 1.046 41.574 40.800 -0.452 0.000 1.369 43 D HN -0.113 nan 8.370 nan 0.000 0.585 44 D N 2.822 123.135 120.400 -0.145 0.000 2.178 44 D HA -0.112 4.529 4.640 0.002 0.000 0.201 44 D C 2.018 178.260 176.300 -0.097 0.000 0.980 44 D CA 1.534 55.463 54.000 -0.118 0.000 0.842 44 D CB 0.226 40.966 40.800 -0.100 0.000 0.948 44 D HN 0.608 nan 8.370 nan 0.000 0.472 45 K N 1.503 121.855 120.400 -0.081 0.000 2.057 45 K HA -0.172 4.149 4.320 0.002 0.000 0.207 45 K C 2.062 178.641 176.600 -0.035 0.000 1.049 45 K CA 1.470 57.726 56.287 -0.051 0.000 0.931 45 K CB -0.692 31.790 32.500 -0.031 0.000 0.714 45 K HN 0.176 nan 8.250 nan 0.000 0.440 46 K N -0.403 119.967 120.400 -0.051 0.000 2.001 46 K HA -0.003 4.318 4.320 0.002 0.000 0.208 46 K C 2.205 178.845 176.600 0.066 0.000 1.048 46 K CA 1.124 57.426 56.287 0.025 0.000 0.932 46 K CB -0.359 32.134 32.500 -0.011 0.000 0.715 46 K HN 0.208 nan 8.250 nan 0.000 0.437 47 L N 1.744 122.979 121.223 0.020 0.000 2.021 47 L HA -0.271 4.070 4.340 0.002 0.000 0.215 47 L C 2.320 179.188 176.870 -0.004 0.000 1.074 47 L CA 1.841 56.700 54.840 0.033 0.000 0.760 47 L CB -0.453 41.609 42.059 0.005 0.000 0.889 47 L HN 0.030 nan 8.230 nan 0.000 0.433 48 R N -0.182 120.283 120.500 -0.057 0.000 2.081 48 R HA -0.067 4.274 4.340 0.002 0.000 0.235 48 R C 2.114 178.385 176.300 -0.049 0.000 1.131 48 R CA 1.750 57.799 56.100 -0.084 0.000 0.960 48 R CB -0.890 29.357 30.300 -0.088 0.000 0.856 48 R HN 0.523 nan 8.270 nan 0.000 0.436 49 A N -0.498 122.314 122.820 -0.013 0.000 1.897 49 A HA -0.082 4.239 4.320 0.002 0.000 0.215 49 A C 2.131 179.713 177.584 -0.003 0.000 1.181 49 A CA 1.223 53.259 52.037 -0.001 0.000 0.620 49 A CB -0.820 18.199 19.000 0.032 0.000 0.821 49 A HN 0.484 nan 8.150 nan 0.000 0.443 50 F N 2.135 121.995 119.950 -0.150 0.000 2.102 50 F HA -0.207 4.321 4.527 0.002 0.000 0.298 50 F C 2.688 178.438 175.800 -0.083 0.000 1.105 50 F CA 2.548 60.420 58.000 -0.213 0.000 1.239 50 F CB -0.669 37.938 39.000 -0.654 0.000 0.991 50 F HN 0.325 nan 8.300 nan 0.000 0.474 51 T N -2.386 112.089 114.554 -0.131 0.000 2.821 51 T HA -0.170 4.181 4.350 0.002 0.000 0.267 51 T C 1.636 176.254 174.700 -0.137 0.000 1.046 51 T CA 1.476 63.491 62.100 -0.141 0.000 1.139 51 T CB -0.694 68.159 68.868 -0.025 0.000 0.871 51 T HN 0.221 nan 8.240 nan 0.000 0.454 52 D N 1.446 121.774 120.400 -0.119 0.000 2.084 52 D HA 0.031 4.672 4.640 0.002 0.000 0.194 52 D C 2.113 178.333 176.300 -0.133 0.000 0.990 52 D CA 0.954 54.896 54.000 -0.096 0.000 0.826 52 D CB -0.352 40.406 40.800 -0.070 0.000 0.971 52 D HN 0.446 nan 8.370 nan 0.000 0.453 53 I N -0.227 120.239 120.570 -0.173 0.000 2.163 53 I HA -0.280 3.891 4.170 0.002 0.000 0.240 53 I C 2.315 178.202 176.117 -0.383 0.000 1.081 53 I CA 0.849 62.014 61.300 -0.226 0.000 1.353 53 I CB -0.369 37.526 38.000 -0.174 0.000 1.054 53 I HN -0.003 nan 8.210 nan 0.000 0.407 54 Y N 2.526 122.473 120.300 -0.588 0.000 2.114 54 Y HA -0.340 4.211 4.550 0.002 0.000 0.282 54 Y C 2.454 178.132 175.900 -0.370 0.000 1.165 54 Y CA 1.999 59.716 58.100 -0.638 0.000 1.148 54 Y CB -0.354 37.647 38.460 -0.766 0.000 0.972 54 Y HN 0.205 nan 8.280 nan 0.000 0.504 55 N N 0.201 118.852 118.700 -0.081 0.000 2.188 55 N HA -0.157 4.584 4.740 0.002 0.000 0.184 55 N C 1.536 176.972 175.510 -0.123 0.000 1.018 55 N CA 1.540 54.572 53.050 -0.030 0.000 0.858 55 N CB -0.664 37.849 38.487 0.043 0.000 0.989 55 N HN 0.521 nan 8.380 nan 0.000 0.426 56 D N 0.448 120.757 120.400 -0.153 0.000 2.097 56 D HA -0.065 4.576 4.640 0.002 0.000 0.195 56 D C 1.019 177.214 176.300 -0.174 0.000 0.989 56 D CA 0.393 54.314 54.000 -0.131 0.000 0.827 56 D CB 0.073 40.803 40.800 -0.115 0.000 0.966 56 D HN 0.150 nan 8.370 nan 0.000 0.456 60 G N 0.546 109.313 108.800 -0.054 0.000 2.599 60 G HA2 0.332 4.293 3.960 0.002 0.000 0.264 60 G HA3 0.332 4.293 3.960 0.002 0.000 0.264 60 G C -0.217 174.671 174.900 -0.021 0.000 1.200 60 G CA -0.176 44.902 45.100 -0.036 0.000 0.896 60 G HN 0.085 nan 8.290 nan 0.000 0.536 61 E N -0.695 119.497 120.200 -0.013 0.000 2.413 61 E HA 0.337 4.688 4.350 0.002 0.000 0.263 61 E C -0.085 176.516 176.600 0.001 0.000 1.015 61 E CA 0.620 57.017 56.400 -0.005 0.000 0.916 61 E CB 0.815 30.512 29.700 -0.007 0.000 0.947 61 E HN 0.339 nan 8.360 nan 0.000 0.440 62 S N 0.781 116.487 115.700 0.009 0.000 2.578 62 S HA 0.296 4.767 4.470 0.002 0.000 0.285 62 S C 0.621 175.241 174.600 0.033 0.000 1.126 62 S CA -0.182 58.032 58.200 0.023 0.000 0.878 62 S CB 1.139 64.350 63.200 0.020 0.000 1.091 62 S HN 0.577 nan 8.310 nan 0.000 0.450 63 G N 2.182 111.012 108.800 0.050 0.000 2.501 63 G HA2 0.056 4.017 3.960 0.002 0.000 0.220 63 G HA3 0.056 4.017 3.960 0.002 0.000 0.220 63 G C 0.393 175.344 174.900 0.085 0.000 1.114 63 G CA 0.703 45.843 45.100 0.067 0.000 0.757 63 G HN 0.626 nan 8.290 nan 0.000 0.559 64 L N 1.533 122.802 121.223 0.077 0.000 2.334 64 L HA 0.384 4.725 4.340 0.002 0.000 0.277 64 L C 0.853 177.750 176.870 0.045 0.000 1.075 64 L CA -0.830 54.057 54.840 0.078 0.000 0.804 64 L CB 1.647 43.736 42.059 0.050 0.000 1.174 64 L HN 0.113 nan 8.230 nan 0.000 0.438 65 S N 1.409 117.135 115.700 0.044 0.000 2.634 65 S HA 0.227 4.698 4.470 0.002 0.000 0.261 65 S C 0.787 175.399 174.600 0.020 0.000 1.271 65 S CA -0.680 57.538 58.200 0.029 0.000 0.985 65 S CB 1.150 64.367 63.200 0.029 0.000 0.968 65 S HN 0.597 nan 8.310 nan 0.000 0.568 66 K N -0.559 119.852 120.400 0.018 0.000 2.057 66 K HA -0.038 4.283 4.320 0.002 0.000 0.206 66 K C 1.938 178.550 176.600 0.020 0.000 1.050 66 K CA 0.864 57.161 56.287 0.017 0.000 0.935 66 K CB -0.515 32.002 32.500 0.027 0.000 0.715 66 K HN 0.430 nan 8.250 nan 0.000 0.439 67 L N 2.223 123.459 121.223 0.023 0.000 2.012 67 L HA -0.208 4.133 4.340 0.002 0.000 0.210 67 L C 1.459 178.334 176.870 0.009 0.000 1.073 67 L CA 1.945 56.797 54.840 0.020 0.000 0.748 67 L CB -0.647 41.426 42.059 0.022 0.000 0.891 67 L HN 0.139 nan 8.230 nan 0.000 0.431 68 D N -0.384 120.026 120.400 0.016 0.000 2.157 68 D HA -0.255 4.386 4.640 0.002 0.000 0.191 68 D C 2.334 178.624 176.300 -0.017 0.000 1.004 68 D CA 1.677 55.686 54.000 0.015 0.000 0.854 68 D CB -0.085 40.742 40.800 0.046 0.000 0.936 68 D HN 0.401 nan 8.370 nan 0.000 0.446 69 R N 0.183 120.673 120.500 -0.018 0.000 2.093 69 R HA 0.002 4.343 4.340 0.002 0.000 0.224 69 R C 1.164 177.420 176.300 -0.073 0.000 1.101 69 R CA 0.413 56.492 56.100 -0.036 0.000 0.979 69 R CB 0.162 30.446 30.300 -0.027 0.000 0.877 69 R HN 0.216 nan 8.270 nan 0.000 0.441 73 A N 1.016 123.566 122.820 -0.450 0.000 1.902 73 A HA -0.096 4.225 4.320 0.002 0.000 0.217 73 A C 2.158 179.386 177.584 -0.593 0.000 1.181 73 A CA 2.336 53.773 52.037 -1.001 0.000 0.623 73 A CB -0.626 17.246 19.000 -1.880 0.000 0.818 73 A HN 0.199 nan 8.150 nan 0.000 0.443 74 V N -0.244 119.467 119.914 -0.338 0.000 2.379 74 V HA -0.167 3.954 4.120 0.002 0.000 0.245 74 V C 3.028 179.058 176.094 -0.107 0.000 1.044 74 V CA 1.672 63.876 62.300 -0.160 0.000 1.036 74 V CB -1.288 30.489 31.823 -0.075 0.000 0.664 74 V HN 0.604 nan 8.190 nan 0.000 0.453 75 A N 0.152 122.899 122.820 -0.121 0.000 1.883 75 A HA -0.182 4.139 4.320 0.002 0.000 0.217 75 A C 2.411 179.948 177.584 -0.079 0.000 1.186 75 A CA 2.280 54.263 52.037 -0.090 0.000 0.624 75 A CB -0.780 18.078 19.000 -0.236 0.000 0.822 75 A HN 0.329 nan 8.150 nan 0.000 0.444 76 V N 0.011 119.860 119.914 -0.109 0.000 2.295 76 V HA -0.229 3.892 4.120 0.002 0.000 0.246 76 V C 2.774 178.841 176.094 -0.045 0.000 1.049 76 V CA 2.367 64.629 62.300 -0.064 0.000 1.024 76 V CB -0.858 30.952 31.823 -0.022 0.000 0.648 76 V HN 0.574 nan 8.190 nan 0.000 0.447 77 S N -0.507 115.159 115.700 -0.058 0.000 2.399 77 S HA -0.208 4.263 4.470 0.002 0.000 0.231 77 S C 2.201 176.778 174.600 -0.037 0.000 1.022 77 S CA 1.623 59.814 58.200 -0.016 0.000 0.983 77 S CB -0.352 62.843 63.200 -0.009 0.000 0.803 77 S HN 0.581 nan 8.310 nan 0.000 0.480 78 S N 1.392 117.055 115.700 -0.060 0.000 2.356 78 S HA -0.036 4.435 4.470 0.002 0.000 0.223 78 S C 1.789 176.223 174.600 -0.276 0.000 1.032 78 S CA 1.023 59.162 58.200 -0.102 0.000 1.005 78 S CB -0.445 62.741 63.200 -0.024 0.000 0.867 78 S HN 0.463 nan 8.310 nan 0.000 0.449 79 I N 2.052 122.518 120.570 -0.174 0.000 2.163 79 I HA -0.205 3.967 4.170 0.002 0.000 0.243 79 I C 1.679 177.656 176.117 -0.233 0.000 1.085 79 I CA 1.244 62.436 61.300 -0.179 0.000 1.347 79 I CB -0.395 37.566 38.000 -0.065 0.000 1.044 79 I HN 0.298 nan 8.210 nan 0.000 0.408 80 N N -0.567 118.054 118.700 -0.132 0.000 2.398 80 N HA -0.065 4.676 4.740 0.002 0.000 0.188 80 N C -0.114 175.430 175.510 0.056 0.000 1.122 80 N CA 0.404 53.439 53.050 -0.025 0.000 0.866 80 N CB -0.183 38.316 38.487 0.021 0.000 0.970 80 N HN 0.329 nan 8.380 nan 0.000 0.462 81 H N -1.182 117.929 119.070 0.068 0.000 2.756 81 H HA -0.172 4.385 4.556 0.002 0.000 0.315 81 H C -0.193 175.203 175.328 0.113 0.000 1.210 81 H CA 0.370 56.467 56.048 0.082 0.000 1.150 81 H CB -1.898 27.903 29.762 0.064 0.000 1.463 81 H HN 0.248 nan 8.280 nan 0.000 0.427 82 C N 2.100 121.510 119.300 0.182 0.000 2.227 82 C HA 0.162 4.623 4.460 0.002 0.000 0.333 82 C C 2.087 177.220 174.990 0.240 0.000 1.145 82 C CA -0.541 58.597 59.018 0.200 0.000 1.643 82 C CB -1.514 26.324 27.740 0.163 0.000 2.185 82 C HN 0.577 nan 8.230 nan 0.000 0.497 83 Y N 5.070 125.460 120.300 0.151 0.000 2.128 83 Y HA -0.219 4.332 4.550 0.002 0.000 0.284 83 Y C 1.820 177.803 175.900 0.139 0.000 1.154 83 Y CA 2.669 60.850 58.100 0.136 0.000 1.149 83 Y CB -1.033 37.502 38.460 0.125 0.000 0.976 83 Y HN 0.818 nan 8.280 nan 0.000 0.505 84 Y N -0.146 120.069 120.300 -0.141 0.000 2.081 84 Y HA -0.328 4.223 4.550 0.002 0.000 0.280 84 Y C 2.638 178.452 175.900 -0.143 0.000 1.163 84 Y CA 2.273 60.240 58.100 -0.222 0.000 1.135 84 Y CB -0.939 37.491 38.460 -0.051 0.000 0.970 84 Y HN 0.254 nan 8.280 nan 0.000 0.498 85 C N -0.353 119.101 119.300 0.257 0.000 2.467 85 C HA -0.031 4.430 4.460 0.002 0.000 0.279 85 C C 2.760 177.823 174.990 0.122 0.000 1.347 85 C CA 0.508 59.722 59.018 0.326 0.000 1.748 85 C CB -1.354 26.617 27.740 0.386 0.000 1.977 85 C HN 0.572 nan 8.230 nan 0.000 0.501 86 L N 0.596 121.850 121.223 0.052 0.000 2.083 86 L HA -0.151 4.190 4.340 0.002 0.000 0.209 86 L C 2.682 179.517 176.870 -0.058 0.000 1.083 86 L CA 1.567 56.422 54.840 0.024 0.000 0.752 86 L CB -0.962 41.149 42.059 0.087 0.000 0.899 86 L HN 0.365 nan 8.230 nan 0.000 0.433 87 T N -0.232 114.214 114.554 -0.180 0.000 2.668 87 T HA -0.150 4.201 4.350 0.002 0.000 0.262 87 T C 1.996 176.363 174.700 -0.555 0.000 1.045 87 T CA 1.420 63.333 62.100 -0.312 0.000 1.152 87 T CB -0.256 68.304 68.868 -0.514 0.000 0.864 87 T HN 0.431 nan 8.240 nan 0.000 0.419 88 A N 1.463 123.790 122.820 -0.822 0.000 1.855 88 A HA -0.137 4.185 4.320 0.002 0.000 0.215 88 A C 2.132 179.215 177.584 -0.834 0.000 1.191 88 A CA 1.296 52.558 52.037 -1.291 0.000 0.613 88 A CB -0.804 17.526 19.000 -1.116 0.000 0.829 88 A HN 0.586 nan 8.150 nan 0.000 0.442 89 H N -0.803 118.111 119.070 -0.260 0.000 2.482 89 H HA 0.000 4.557 4.556 0.002 0.000 0.286 89 H C 2.404 177.653 175.328 -0.131 0.000 1.017 89 H CA 0.864 56.822 56.048 -0.150 0.000 1.322 89 H CB -0.489 29.178 29.762 -0.159 0.000 1.426 89 H HN 0.517 nan 8.280 nan 0.000 0.546 90 G N 1.082 109.849 108.800 -0.056 0.000 2.446 90 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 90 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 90 G C 1.988 176.864 174.900 -0.042 0.000 1.168 90 G CA 1.230 46.310 45.100 -0.034 0.000 0.771 90 G HN 0.472 nan 8.290 nan 0.000 0.551 91 A N 1.030 123.788 122.820 -0.104 0.000 1.933 91 A HA 0.272 4.593 4.320 0.002 0.000 0.218 91 A C 2.803 180.377 177.584 -0.016 0.000 1.175 91 A CA 2.250 54.261 52.037 -0.045 0.000 0.628 91 A CB -0.703 18.288 19.000 -0.014 0.000 0.814 91 A HN 0.797 nan 8.150 nan 0.000 0.444 92 A N -0.540 122.251 122.820 -0.047 0.000 1.898 92 A HA 0.026 4.347 4.320 0.002 0.000 0.216 92 A C 2.218 179.819 177.584 0.029 0.000 1.181 92 A CA 1.703 53.746 52.037 0.011 0.000 0.620 92 A CB -0.920 18.103 19.000 0.039 0.000 0.819 92 A HN 0.382 nan 8.150 nan 0.000 0.442 93 V N 0.246 120.173 119.914 0.022 0.000 2.295 93 V HA -0.293 3.829 4.120 0.002 0.000 0.246 93 V C 2.642 178.749 176.094 0.023 0.000 1.049 93 V CA 2.286 64.599 62.300 0.022 0.000 1.024 93 V CB -0.878 30.954 31.823 0.015 0.000 0.648 93 V HN 0.523 nan 8.190 nan 0.000 0.447 94 R N -0.355 120.158 120.500 0.021 0.000 2.081 94 R HA -0.232 4.109 4.340 0.002 0.000 0.235 94 R C 2.405 178.720 176.300 0.027 0.000 1.131 94 R CA 1.825 57.941 56.100 0.025 0.000 0.960 94 R CB -0.330 29.987 30.300 0.028 0.000 0.856 94 R HN 0.472 nan 8.270 nan 0.000 0.436 95 Q N 0.775 120.592 119.800 0.029 0.000 2.119 95 Q HA -0.035 4.306 4.340 0.002 0.000 0.201 95 Q C 1.944 177.962 176.000 0.029 0.000 0.972 95 Q CA 1.207 57.029 55.803 0.031 0.000 0.847 95 Q CB 0.067 28.827 28.738 0.037 0.000 0.903 95 Q HN 0.303 nan 8.270 nan 0.000 0.433 96 L N -0.325 120.916 121.223 0.031 0.000 2.179 96 L HA -0.055 4.286 4.340 0.002 0.000 0.208 96 L C 2.302 179.187 176.870 0.025 0.000 1.096 96 L CA 1.205 56.063 54.840 0.030 0.000 0.779 96 L CB -0.305 41.774 42.059 0.034 0.000 0.922 96 L HN 0.312 nan 8.230 nan 0.000 0.443 97 S N -1.033 114.681 115.700 0.025 0.000 2.458 97 S HA 0.071 4.542 4.470 0.002 0.000 0.223 97 S C 1.689 176.302 174.600 0.021 0.000 1.019 97 S CA 0.482 58.696 58.200 0.023 0.000 0.937 97 S CB 0.229 63.444 63.200 0.024 0.000 0.788 97 S HN 0.452 nan 8.310 nan 0.000 0.511 98 G N 1.439 110.252 108.800 0.022 0.000 2.168 98 G HA2 -0.251 3.710 3.960 0.002 0.000 0.257 98 G HA3 -0.251 3.710 3.960 0.002 0.000 0.257 98 G C -0.242 174.669 174.900 0.020 0.000 0.997 98 G CA 0.447 45.558 45.100 0.020 0.000 0.708 98 G HN 0.694 nan 8.290 nan 0.000 0.520 99 D N -0.387 120.025 120.400 0.022 0.000 2.438 99 D HA 0.505 5.146 4.640 0.002 0.000 0.257 99 D C -0.679 175.636 176.300 0.024 0.000 1.148 99 D CA -2.215 51.798 54.000 0.022 0.000 0.902 99 D CB 1.294 42.107 40.800 0.022 0.000 1.062 99 D HN 0.076 nan 8.370 nan 0.000 0.518 100 P HA -0.170 nan 4.420 nan 0.000 0.215 100 P C 1.206 178.523 177.300 0.028 0.000 1.157 100 P CA 1.652 64.768 63.100 0.027 0.000 0.874 100 P CB 0.262 31.978 31.700 0.026 0.000 0.790 101 A N -0.703 122.132 122.820 0.026 0.000 1.917 101 A HA -0.226 4.095 4.320 0.002 0.000 0.219 101 A C 2.178 179.780 177.584 0.030 0.000 1.182 101 A CA 1.832 53.884 52.037 0.026 0.000 0.633 101 A CB -1.722 17.291 19.000 0.022 0.000 0.819 101 A HN 0.190 nan 8.150 nan 0.000 0.448 102 L N 0.019 121.260 121.223 0.030 0.000 2.046 102 L HA -0.041 4.300 4.340 0.002 0.000 0.208 102 L C 2.423 179.315 176.870 0.037 0.000 1.077 102 L CA 2.324 57.186 54.840 0.036 0.000 0.747 102 L CB -1.023 41.056 42.059 0.033 0.000 0.896 102 L HN 0.311 nan 8.230 nan 0.000 0.432 103 G N -0.883 107.936 108.800 0.032 0.000 2.440 103 G HA2 -0.164 3.797 3.960 0.002 0.000 0.218 103 G HA3 -0.164 3.797 3.960 0.002 0.000 0.218 103 G C 0.881 175.803 174.900 0.037 0.000 1.154 103 G CA 0.311 45.430 45.100 0.031 0.000 0.767 103 G HN 0.404 nan 8.290 nan 0.000 0.552 110 F N 3.028 122.976 119.950 -0.002 0.000 2.184 110 F HA -0.069 4.459 4.527 0.002 0.000 0.301 110 F C 1.648 177.453 175.800 0.008 0.000 1.076 110 F CA 1.033 59.034 58.000 0.002 0.000 1.295 110 F CB -0.180 38.819 39.000 -0.001 0.000 1.026 110 F HN 0.338 nan 8.300 nan 0.000 0.494 111 R N 0.898 120.936 120.500 -0.771 0.000 2.249 111 R HA -0.056 4.285 4.340 0.002 0.000 0.230 111 R C 2.340 178.542 176.300 -0.163 0.000 1.121 111 R CA 0.906 56.726 56.100 -0.465 0.000 0.997 111 R CB -0.658 29.337 30.300 -0.509 0.000 0.867 111 R HN 0.523 nan 8.270 nan 0.000 0.465 112 A N 0.921 123.676 122.820 -0.108 0.000 2.119 112 A HA 0.226 4.547 4.320 0.002 0.000 0.216 112 A C 1.064 178.648 177.584 0.001 0.000 1.152 112 A CA 0.621 52.633 52.037 -0.041 0.000 0.708 112 A CB 0.054 19.038 19.000 -0.028 0.000 0.805 112 A HN 0.307 nan 8.150 nan 0.000 0.460 113 A N 0.215 123.055 122.820 0.033 0.000 2.302 113 A HA 0.489 4.810 4.320 0.002 0.000 0.285 113 A C -0.781 176.837 177.584 0.057 0.000 1.105 113 A CA -0.526 51.545 52.037 0.057 0.000 0.816 113 A CB 0.298 19.353 19.000 0.091 0.000 1.067 113 A HN 0.233 nan 8.150 nan 0.000 0.489 114 D N 2.436 122.864 120.400 0.047 0.000 2.563 114 D HA 0.316 4.958 4.640 0.002 0.000 0.222 114 D C -0.344 175.985 176.300 0.049 0.000 1.145 114 D CA 0.466 54.490 54.000 0.041 0.000 1.001 114 D CB 0.269 41.086 40.800 0.028 0.000 1.049 114 D HN 0.356 nan 8.370 nan 0.000 0.515 115 L N 0.834 122.097 121.223 0.067 0.000 2.360 115 L HA 0.249 4.590 4.340 0.002 0.000 0.271 115 L C 1.327 178.233 176.870 0.061 0.000 1.057 115 L CA -0.789 54.096 54.840 0.074 0.000 0.803 115 L CB 1.279 43.406 42.059 0.113 0.000 1.207 115 L HN 0.164 nan 8.230 nan 0.000 0.445 116 S N 1.150 116.880 115.700 0.049 0.000 2.589 116 S HA 0.171 4.643 4.470 0.002 0.000 0.265 116 S C -1.912 172.716 174.600 0.047 0.000 1.342 116 S CA -0.933 57.288 58.200 0.034 0.000 1.005 116 S CB 0.708 63.916 63.200 0.014 0.000 0.909 116 S HN 0.426 nan 8.310 nan 0.000 0.555 117 P HA -0.100 nan 4.420 nan 0.000 0.216 117 P C 1.634 178.968 177.300 0.057 0.000 1.153 117 P CA 1.286 64.411 63.100 0.041 0.000 0.858 117 P CB 0.012 31.721 31.700 0.016 0.000 0.789 118 R N -0.459 120.049 120.500 0.013 0.000 2.083 118 R HA -0.190 4.151 4.340 0.002 0.000 0.237 118 R C 2.516 178.929 176.300 0.188 0.000 1.137 118 R CA 1.780 57.878 56.100 -0.003 0.000 0.951 118 R CB -0.625 29.558 30.300 -0.196 0.000 0.851 118 R HN 0.316 nan 8.270 nan 0.000 0.434 119 Q N -0.854 119.027 119.800 0.134 0.000 2.084 119 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 119 Q C 2.061 178.132 176.000 0.119 0.000 0.978 119 Q CA 2.006 57.896 55.803 0.145 0.000 0.844 119 Q CB 0.000 28.793 28.738 0.092 0.000 0.898 119 Q HN 0.341 nan 8.270 nan 0.000 0.426 120 T N 1.196 115.829 114.554 0.132 0.000 2.746 120 T HA -0.092 4.259 4.350 0.002 0.000 0.267 120 T C 0.941 175.728 174.700 0.145 0.000 1.039 120 T CA 0.792 62.987 62.100 0.160 0.000 1.142 120 T CB -0.333 68.636 68.868 0.168 0.000 0.866 120 T HN 0.398 nan 8.240 nan 0.000 0.444 124 E N 0.819 120.982 120.200 -0.060 0.000 2.085 124 E HA -0.196 4.155 4.350 0.002 0.000 0.194 124 E C 1.766 178.411 176.600 0.075 0.000 0.994 124 E CA 1.933 58.388 56.400 0.091 0.000 0.801 124 E CB -0.154 29.645 29.700 0.165 0.000 0.743 124 E HN 0.444 nan 8.360 nan 0.000 0.453 125 F N 1.406 121.319 119.950 -0.062 0.000 2.146 125 F HA -0.130 4.398 4.527 0.002 0.000 0.298 125 F C 2.266 178.010 175.800 -0.093 0.000 1.096 125 F CA 1.380 59.337 58.000 -0.072 0.000 1.275 125 F CB -0.215 38.728 39.000 -0.094 0.000 1.008 125 F HN -0.011 nan 8.300 nan 0.000 0.480 126 A N 0.035 122.825 122.820 -0.051 0.000 1.883 126 A HA -0.182 4.139 4.320 0.002 0.000 0.217 126 A C 2.313 179.786 177.584 -0.186 0.000 1.186 126 A CA 2.166 54.115 52.037 -0.145 0.000 0.624 126 A CB -1.459 17.464 19.000 -0.128 0.000 0.822 126 A HN 0.281 nan 8.150 nan 0.000 0.444 127 V N 0.109 119.938 119.914 -0.142 0.000 2.287 127 V HA -0.306 3.815 4.120 0.002 0.000 0.248 127 V C 2.585 178.618 176.094 -0.101 0.000 1.053 127 V CA 2.551 64.808 62.300 -0.071 0.000 1.027 127 V CB -0.620 31.233 31.823 0.049 0.000 0.646 127 V HN 0.687 nan 8.190 nan 0.000 0.447 128 K N -0.631 119.678 120.400 -0.150 0.000 2.097 128 K HA -0.151 4.170 4.320 0.002 0.000 0.205 128 K C 2.100 178.556 176.600 -0.240 0.000 1.050 128 K CA 1.194 57.381 56.287 -0.167 0.000 0.938 128 K CB -0.167 32.236 32.500 -0.162 0.000 0.718 128 K HN 0.310 nan 8.250 nan 0.000 0.442 129 L N 1.090 122.076 121.223 -0.394 0.000 2.131 129 L HA -0.123 4.218 4.340 0.002 0.000 0.210 129 L C 1.834 178.584 176.870 -0.200 0.000 1.092 129 L CA 1.817 56.439 54.840 -0.364 0.000 0.759 129 L CB -0.522 41.224 42.059 -0.521 0.000 0.903 129 L HN 0.159 nan 8.230 nan 0.000 0.435 130 T N -1.036 113.423 114.554 -0.159 0.000 2.770 130 T HA -0.099 4.252 4.350 0.002 0.000 0.263 130 T C 1.670 176.328 174.700 -0.069 0.000 1.039 130 T CA 1.599 63.643 62.100 -0.093 0.000 1.142 130 T CB -0.047 68.778 68.868 -0.071 0.000 0.868 130 T HN 0.431 nan 8.240 nan 0.000 0.435 131 E N 1.109 121.269 120.200 -0.068 0.000 2.102 131 E HA 0.001 4.353 4.350 0.002 0.000 0.190 131 E C 0.755 177.329 176.600 -0.044 0.000 0.971 131 E CA 0.619 56.994 56.400 -0.042 0.000 0.821 131 E CB 0.265 29.949 29.700 -0.027 0.000 0.777 131 E HN 0.652 nan 8.360 nan 0.000 0.460 132 E N 0.157 120.319 120.200 -0.063 0.000 3.284 132 E HA 0.130 4.482 4.350 0.002 0.000 0.277 132 E C -2.455 174.101 176.600 -0.074 0.000 1.218 132 E CA -1.239 55.129 56.400 -0.054 0.000 0.925 132 E CB 1.030 30.708 29.700 -0.037 0.000 1.409 132 E HN -0.025 nan 8.360 nan 0.000 0.388 133 P HA -0.148 nan 4.420 nan 0.000 0.221 133 P C 1.383 178.650 177.300 -0.055 0.000 1.150 133 P CA 1.190 64.237 63.100 -0.089 0.000 0.800 133 P CB 0.305 31.956 31.700 -0.082 0.000 0.787 134 A N 0.972 123.769 122.820 -0.037 0.000 2.024 134 A HA -0.172 4.149 4.320 0.002 0.000 0.220 134 A C 2.047 179.620 177.584 -0.017 0.000 1.164 134 A CA 1.537 53.561 52.037 -0.022 0.000 0.643 134 A CB -0.936 18.055 19.000 -0.015 0.000 0.806 134 A HN 0.234 nan 8.150 nan 0.000 0.451 135 K N -0.513 119.872 120.400 -0.025 0.000 2.358 135 K HA 0.252 4.573 4.320 0.002 0.000 0.197 135 K C -0.315 176.279 176.600 -0.010 0.000 1.025 135 K CA -0.312 55.966 56.287 -0.014 0.000 1.104 135 K CB 0.325 32.816 32.500 -0.014 0.000 0.855 135 K HN 0.337 nan 8.250 nan 0.000 0.531 136 I N 3.273 123.831 120.570 -0.020 0.000 2.598 136 I HA -0.024 4.147 4.170 0.002 0.000 0.284 136 I C 0.605 176.747 176.117 0.041 0.000 1.140 136 I CA 0.427 61.728 61.300 0.003 0.000 1.420 136 I CB 0.093 38.080 38.000 -0.022 0.000 1.387 136 I HN -0.160 nan 8.210 nan 0.000 0.553 137 V N 3.519 123.472 119.914 0.065 0.000 3.164 137 V HA 0.493 4.614 4.120 0.002 0.000 0.313 137 V C 0.984 177.125 176.094 0.079 0.000 1.188 137 V CA -0.776 61.560 62.300 0.061 0.000 1.058 137 V CB 1.607 33.457 31.823 0.045 0.000 1.110 137 V HN 0.622 nan 8.190 nan 0.000 0.453 138 E N 1.482 121.718 120.200 0.060 0.000 2.130 138 E HA -0.157 4.194 4.350 0.002 0.000 0.196 138 E C 1.868 178.503 176.600 0.058 0.000 0.998 138 E CA 2.411 58.844 56.400 0.056 0.000 0.806 138 E CB -0.628 29.097 29.700 0.040 0.000 0.738 138 E HN 0.986 nan 8.360 nan 0.000 0.459 139 A N 0.549 123.404 122.820 0.058 0.000 2.070 139 A HA -0.181 4.140 4.320 0.002 0.000 0.220 139 A C 1.706 179.338 177.584 0.081 0.000 1.159 139 A CA 1.734 53.806 52.037 0.059 0.000 0.656 139 A CB -0.433 18.598 19.000 0.051 0.000 0.800 139 A HN 0.275 nan 8.150 nan 0.000 0.453 140 D N -0.435 120.035 120.400 0.118 0.000 2.162 140 D HA -0.071 4.570 4.640 0.002 0.000 0.203 140 D C 2.178 178.558 176.300 0.133 0.000 0.967 140 D CA 0.961 55.079 54.000 0.196 0.000 0.840 140 D CB -0.276 40.704 40.800 0.299 0.000 0.972 140 D HN 0.447 nan 8.370 nan 0.000 0.482 141 R N 1.045 121.587 120.500 0.071 0.000 2.066 141 R HA 0.006 4.347 4.340 0.002 0.000 0.232 141 R C 2.418 178.703 176.300 -0.026 0.000 1.131 141 R CA 1.157 57.227 56.100 -0.051 0.000 0.955 141 R CB -0.338 29.949 30.300 -0.022 0.000 0.851 141 R HN 0.061 nan 8.270 nan 0.000 0.432 142 A N 1.355 124.185 122.820 0.016 0.000 1.927 142 A HA -0.241 4.080 4.320 0.002 0.000 0.220 142 A C 2.351 179.953 177.584 0.030 0.000 1.185 142 A CA 2.058 54.109 52.037 0.023 0.000 0.639 142 A CB -0.785 18.233 19.000 0.030 0.000 0.820 142 A HN 0.444 nan 8.150 nan 0.000 0.451 143 A N -0.695 122.150 122.820 0.042 0.000 1.968 143 A HA 0.095 4.416 4.320 0.002 0.000 0.217 143 A C 2.136 179.762 177.584 0.071 0.000 1.169 143 A CA 1.260 53.332 52.037 0.059 0.000 0.638 143 A CB -0.478 18.570 19.000 0.080 0.000 0.812 143 A HN 0.479 nan 8.150 nan 0.000 0.446 144 L N -0.989 120.255 121.223 0.035 0.000 2.046 144 L HA -0.179 4.163 4.340 0.002 0.000 0.208 144 L C 2.865 179.835 176.870 0.167 0.000 1.077 144 L CA 1.356 56.248 54.840 0.087 0.000 0.747 144 L CB -0.472 41.480 42.059 -0.178 0.000 0.896 144 L HN 0.358 nan 8.230 nan 0.000 0.432 145 R N 0.227 120.769 120.500 0.070 0.000 2.075 145 R HA -0.131 4.210 4.340 0.002 0.000 0.232 145 R C 2.288 178.610 176.300 0.036 0.000 1.126 145 R CA 1.086 57.220 56.100 0.058 0.000 0.963 145 R CB -0.228 30.088 30.300 0.028 0.000 0.858 145 R HN 0.324 nan 8.270 nan 0.000 0.435 146 K N 0.533 120.953 120.400 0.034 0.000 2.152 146 K HA -0.106 4.215 4.320 0.002 0.000 0.206 146 K C 1.946 178.549 176.600 0.006 0.000 1.048 146 K CA 1.398 57.696 56.287 0.019 0.000 0.933 146 K CB -0.101 32.414 32.500 0.026 0.000 0.721 146 K HN 0.152 nan 8.250 nan 0.000 0.447 147 A N 0.367 123.204 122.820 0.028 0.000 2.209 147 A HA 0.111 4.433 4.320 0.002 0.000 0.212 147 A C 1.316 178.788 177.584 -0.186 0.000 1.158 147 A CA 0.999 53.022 52.037 -0.025 0.000 0.742 147 A CB -0.271 18.785 19.000 0.092 0.000 0.790 147 A HN 0.427 nan 8.150 nan 0.000 0.472 148 G N -2.172 106.544 108.800 -0.140 0.000 2.141 148 G HA2 -0.180 3.781 3.960 0.002 0.000 0.195 148 G HA3 -0.180 3.781 3.960 0.002 0.000 0.195 148 G C -0.247 174.478 174.900 -0.291 0.000 1.012 148 G CA -0.160 44.820 45.100 -0.201 0.000 0.696 148 G HN 0.252 nan 8.290 nan 0.000 0.508 149 F N 2.073 122.000 119.950 -0.038 0.000 2.404 149 F HA 0.650 5.178 4.527 0.002 0.000 0.339 149 F C 1.267 177.041 175.800 -0.042 0.000 1.105 149 F CA -0.169 57.803 58.000 -0.045 0.000 1.087 149 F CB 1.635 40.592 39.000 -0.072 0.000 1.143 149 F HN 0.290 nan 8.300 nan 0.000 0.491 150 S N 0.685 116.486 115.700 0.168 0.000 2.641 150 S HA 0.153 4.624 4.470 0.002 0.000 0.261 150 S C 0.521 175.166 174.600 0.074 0.000 1.257 150 S CA -0.560 57.690 58.200 0.084 0.000 0.983 150 S CB 0.822 64.057 63.200 0.059 0.000 0.990 150 S HN 0.583 nan 8.310 nan 0.000 0.572 151 D N 0.018 120.442 120.400 0.041 0.000 2.194 151 D HA 0.040 4.681 4.640 0.002 0.000 0.204 151 D C 1.978 178.316 176.300 0.063 0.000 0.964 151 D CA 0.679 54.700 54.000 0.035 0.000 0.846 151 D CB -0.221 40.593 40.800 0.022 0.000 0.962 151 D HN 0.524 nan 8.370 nan 0.000 0.490 152 R N 1.042 121.571 120.500 0.048 0.000 2.096 152 R HA -0.092 4.249 4.340 0.002 0.000 0.235 152 R C 1.124 177.494 176.300 0.117 0.000 1.127 152 R CA 1.332 57.468 56.100 0.061 0.000 0.968 152 R CB -0.402 29.901 30.300 0.005 0.000 0.861 152 R HN 0.041 nan 8.270 nan 0.000 0.440 153 D N 0.087 120.542 120.400 0.092 0.000 2.117 153 D HA -0.143 4.498 4.640 0.002 0.000 0.197 153 D C 1.953 178.218 176.300 -0.059 0.000 0.987 153 D CA 1.586 55.628 54.000 0.071 0.000 0.829 153 D CB -0.173 40.755 40.800 0.213 0.000 0.961 153 D HN 0.301 nan 8.370 nan 0.000 0.460 154 I N 0.613 121.138 120.570 -0.076 0.000 2.163 154 I HA -0.251 3.920 4.170 0.002 0.000 0.243 154 I C 2.570 178.635 176.117 -0.087 0.000 1.085 154 I CA 0.952 62.129 61.300 -0.206 0.000 1.347 154 I CB -0.234 37.655 38.000 -0.185 0.000 1.044 154 I HN 0.212 nan 8.210 nan 0.000 0.408 155 W N 2.594 123.829 121.300 -0.109 0.000 2.318 155 W HA -0.263 4.397 4.660 0.001 0.000 0.313 155 W C 1.932 178.419 176.519 -0.054 0.000 1.221 155 W CA 2.001 59.310 57.345 -0.058 0.000 1.266 155 W CB -0.456 28.978 29.460 -0.043 0.000 1.150 155 W HN 0.234 nan 8.180 nan 0.000 0.496 156 D N 0.527 121.003 120.400 0.127 0.000 2.144 156 D HA -0.157 4.484 4.640 0.002 0.000 0.200 156 D C 2.200 178.436 176.300 -0.107 0.000 0.978 156 D CA 1.791 55.800 54.000 0.014 0.000 0.833 156 D CB -0.675 40.168 40.800 0.072 0.000 0.961 156 D HN 0.260 nan 8.370 nan 0.000 0.470 157 I N 1.063 121.552 120.570 -0.135 0.000 2.226 157 I HA -0.251 3.920 4.170 0.002 0.000 0.245 157 I C 2.441 178.527 176.117 -0.051 0.000 1.100 157 I CA 1.091 62.306 61.300 -0.143 0.000 1.374 157 I CB -0.181 37.648 38.000 -0.285 0.000 1.057 157 I HN -0.068 nan 8.210 nan 0.000 0.413 158 A N 0.011 122.795 122.820 -0.059 0.000 1.873 158 A HA -0.175 4.146 4.320 0.002 0.000 0.215 158 A C 2.478 179.958 177.584 -0.174 0.000 1.186 158 A CA 2.052 54.087 52.037 -0.003 0.000 0.616 158 A CB -0.763 18.233 19.000 -0.006 0.000 0.823 158 A HN 0.368 nan 8.150 nan 0.000 0.442 159 S N -0.253 115.226 115.700 -0.369 0.000 2.383 159 S HA -0.135 4.336 4.470 0.002 0.000 0.229 159 S C 2.005 176.520 174.600 -0.142 0.000 1.030 159 S CA 1.844 59.828 58.200 -0.359 0.000 1.002 159 S CB -0.514 62.384 63.200 -0.504 0.000 0.829 159 S HN 0.719 nan 8.310 nan 0.000 0.467 160 T N 2.242 116.746 114.554 -0.085 0.000 2.770 160 T HA 0.046 4.397 4.350 0.002 0.000 0.263 160 T C 2.215 177.028 174.700 0.189 0.000 1.039 160 T CA 1.127 63.259 62.100 0.054 0.000 1.142 160 T CB -0.507 68.386 68.868 0.042 0.000 0.868 160 T HN 0.453 nan 8.240 nan 0.000 0.435 161 A N 1.647 124.516 122.820 0.081 0.000 1.877 161 A HA 0.134 4.455 4.320 0.002 0.000 0.216 161 A C 2.655 180.277 177.584 0.064 0.000 1.186 161 A CA 1.914 53.993 52.037 0.071 0.000 0.620 161 A CB -1.213 17.781 19.000 -0.010 0.000 0.822 161 A HN 0.498 nan 8.150 nan 0.000 0.443 162 A N -1.018 121.806 122.820 0.006 0.000 1.865 162 A HA -0.110 4.212 4.320 0.002 0.000 0.217 162 A C 2.083 179.663 177.584 -0.008 0.000 1.191 162 A CA 1.748 53.769 52.037 -0.025 0.000 0.623 162 A CB -0.864 18.091 19.000 -0.075 0.000 0.826 162 A HN 0.748 nan 8.150 nan 0.000 0.444 163 F N -0.360 119.496 119.950 -0.157 0.000 2.120 163 F HA -0.198 4.330 4.527 0.002 0.000 0.300 163 F C 1.778 177.371 175.800 -0.344 0.000 1.095 163 F CA 1.865 59.703 58.000 -0.270 0.000 1.249 163 F CB -0.353 38.412 39.000 -0.391 0.000 0.995 163 F HN 0.202 nan 8.300 nan 0.000 0.480 164 F N 0.236 120.165 119.950 -0.035 0.000 2.558 164 F HA -0.050 4.478 4.527 0.002 0.000 0.298 164 F C 1.621 177.342 175.800 -0.132 0.000 1.119 164 F CA 0.333 58.256 58.000 -0.128 0.000 1.451 164 F CB -0.917 38.052 39.000 -0.051 0.000 1.091 164 F HN -0.129 nan 8.300 nan 0.000 0.563 168 N N 1.602 120.312 118.700 0.017 0.000 2.149 168 N HA -0.047 4.694 4.740 0.002 0.000 0.188 168 N C 1.752 177.281 175.510 0.031 0.000 1.019 168 N CA 1.080 54.170 53.050 0.066 0.000 0.857 168 N CB -0.053 38.479 38.487 0.075 0.000 0.997 168 N HN 0.307 nan 8.380 nan 0.000 0.426 169 R N 0.357 120.853 120.500 -0.007 0.000 2.093 169 R HA 0.042 4.383 4.340 0.002 0.000 0.224 169 R C 2.194 178.485 176.300 -0.015 0.000 1.101 169 R CA 0.535 56.631 56.100 -0.007 0.000 0.979 169 R CB -0.156 30.133 30.300 -0.019 0.000 0.877 169 R HN 0.053 nan 8.270 nan 0.000 0.441 170 V N 1.208 121.101 119.914 -0.036 0.000 2.295 170 V HA -0.249 3.872 4.120 0.002 0.000 0.246 170 V C 2.455 178.520 176.094 -0.048 0.000 1.049 170 V CA 2.053 64.327 62.300 -0.044 0.000 1.024 170 V CB -0.730 31.065 31.823 -0.047 0.000 0.648 170 V HN 0.387 nan 8.190 nan 0.000 0.447 171 A N 0.108 122.902 122.820 -0.043 0.000 1.883 171 A HA -0.169 4.152 4.320 0.002 0.000 0.217 171 A C 2.430 180.036 177.584 0.036 0.000 1.186 171 A CA 2.337 54.359 52.037 -0.025 0.000 0.624 171 A CB -0.888 18.122 19.000 0.016 0.000 0.822 171 A HN 0.589 nan 8.150 nan 0.000 0.444 172 A N -0.356 122.495 122.820 0.051 0.000 1.933 172 A HA 0.183 4.504 4.320 0.002 0.000 0.218 172 A C 2.482 180.088 177.584 0.038 0.000 1.175 172 A CA 2.051 54.127 52.037 0.064 0.000 0.628 172 A CB -0.937 18.102 19.000 0.065 0.000 0.814 172 A HN 1.074 nan 8.150 nan 0.000 0.444 173 A N 0.209 123.037 122.820 0.013 0.000 1.930 173 A HA 0.018 4.339 4.320 0.002 0.000 0.217 173 A C 1.986 179.565 177.584 -0.009 0.000 1.175 173 A CA 1.481 53.517 52.037 -0.002 0.000 0.627 173 A CB -0.539 18.452 19.000 -0.016 0.000 0.815 173 A HN 1.072 nan 8.150 nan 0.000 0.443 174 I N -4.982 115.580 120.570 -0.015 0.000 4.018 174 I HA 0.259 4.430 4.170 0.002 0.000 0.337 174 I C 0.068 176.187 176.117 0.004 0.000 1.327 174 I CA 0.153 61.438 61.300 -0.024 0.000 1.100 174 I CB 0.004 37.967 38.000 -0.061 0.000 1.025 174 I HN 0.194 nan 8.210 nan 0.000 0.396 178 P HA 0.171 nan 4.420 nan 0.000 0.278 178 P C -0.652 176.567 177.300 -0.135 0.000 1.238 178 P CA -0.580 62.274 63.100 -0.410 0.000 0.794 178 P CB 0.606 31.777 31.700 -0.881 0.000 0.955 179 N N 1.379 120.034 118.700 -0.075 0.000 2.292 179 N HA -0.090 4.651 4.740 0.002 0.000 0.258 179 N C 0.958 176.341 175.510 -0.211 0.000 1.261 179 N CA 0.519 53.467 53.050 -0.171 0.000 0.845 179 N CB -0.306 37.934 38.487 -0.413 0.000 1.064 179 N HN 0.498 nan 8.380 nan 0.000 0.471 180 D N 1.502 121.829 120.400 -0.123 0.000 2.219 180 D HA -0.131 4.510 4.640 0.002 0.000 0.205 180 D C 0.786 177.029 176.300 -0.095 0.000 0.970 180 D CA 1.075 55.054 54.000 -0.035 0.000 0.851 180 D CB 0.218 41.058 40.800 0.066 0.000 0.943 180 D HN 0.543 nan 8.370 nan 0.000 0.488 181 E N -0.804 119.284 120.200 -0.186 0.000 2.171 181 E HA -0.210 4.141 4.350 0.002 0.000 0.197 181 E C 1.563 178.042 176.600 -0.202 0.000 0.997 181 E CA 0.865 57.141 56.400 -0.207 0.000 0.810 181 E CB -0.383 29.134 29.700 -0.305 0.000 0.738 181 E HN 0.514 nan 8.360 nan 0.000 0.467 182 Y N 0.147 120.297 120.300 -0.250 0.000 2.224 182 Y HA -0.202 4.349 4.550 0.002 0.000 0.289 182 Y C 2.271 178.066 175.900 -0.175 0.000 1.146 182 Y CA 1.385 59.327 58.100 -0.263 0.000 1.182 182 Y CB -0.376 37.848 38.460 -0.393 0.000 0.983 182 Y HN 0.266 nan 8.280 nan 0.000 0.524 183 H N -0.830 118.301 119.070 0.101 0.000 2.389 183 H HA 0.103 4.660 4.556 0.002 0.000 0.299 183 H C 1.338 176.694 175.328 0.047 0.000 1.081 183 H CA 0.816 56.906 56.048 0.069 0.000 1.345 183 H CB -0.536 29.265 29.762 0.066 0.000 1.393 183 H HN 0.272 nan 8.280 nan 0.000 0.520 187 R N 0.000 120.518 120.500 0.030 0.000 2.786 187 R HA 0.000 4.341 4.340 0.002 0.000 0.208 187 R CA 0.000 56.118 56.100 0.030 0.000 0.921 187 R CB 0.000 30.320 30.300 0.034 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535