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 3h1i_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.906 174.900 0.009 0.000 0.946 10 G CA 0.000 45.104 45.100 0.006 0.000 0.502 11 R N 1.391 121.895 120.500 0.007 0.000 2.357 11 R HA -0.015 4.325 4.340 0.000 0.000 0.202 11 R C 2.453 178.759 176.300 0.011 0.000 1.047 11 R CA 0.049 56.154 56.100 0.009 0.000 1.034 11 R CB -0.085 30.216 30.300 0.002 0.000 0.875 11 R HN 0.513 nan 8.270 nan 0.000 0.473 12 L N 0.780 122.009 121.223 0.009 0.000 2.026 12 L HA -0.351 3.989 4.340 0.000 0.000 0.231 12 L C 2.087 178.976 176.870 0.031 0.000 1.095 12 L CA 2.046 56.894 54.840 0.013 0.000 0.810 12 L CB -0.361 41.705 42.059 0.012 0.000 0.909 12 L HN 0.189 nan 8.230 nan 0.000 0.444 13 M N -1.150 118.473 119.600 0.038 0.000 2.073 13 M HA -0.254 4.226 4.480 0.000 0.000 0.258 13 M C 2.188 178.526 176.300 0.064 0.000 1.070 13 M CA 2.262 57.596 55.300 0.057 0.000 1.103 13 M CB -1.549 31.082 32.600 0.053 0.000 1.321 13 M HN 0.490 nan 8.290 nan 0.000 0.405 14 D N -0.181 120.247 120.400 0.047 0.000 2.092 14 D HA -0.165 4.475 4.640 0.000 0.000 0.193 14 D C 2.021 178.315 176.300 -0.010 0.000 0.994 14 D CA 1.558 55.579 54.000 0.035 0.000 0.828 14 D CB 0.028 40.843 40.800 0.026 0.000 0.963 14 D HN 0.239 nan 8.370 nan 0.000 0.450 15 R N -0.326 120.170 120.500 -0.006 0.000 2.170 15 R HA -0.129 4.211 4.340 0.000 0.000 0.242 15 R C 2.363 178.693 176.300 0.049 0.000 1.145 15 R CA 1.001 57.094 56.100 -0.012 0.000 0.984 15 R CB -0.262 30.031 30.300 -0.011 0.000 0.869 15 R HN 0.408 nan 8.270 nan 0.000 0.455 16 I N -0.048 120.582 120.570 0.100 0.000 2.206 16 I HA -0.213 3.957 4.170 0.000 0.000 0.239 16 I C 2.400 178.690 176.117 0.289 0.000 1.078 16 I CA 0.945 62.388 61.300 0.237 0.000 1.367 16 I CB -0.206 37.920 38.000 0.211 0.000 1.078 16 I HN 0.107 nan 8.210 nan 0.000 0.413 17 R N 0.941 121.556 120.500 0.192 0.000 2.112 17 R HA -0.285 4.055 4.340 0.000 0.000 0.242 17 R C 2.282 178.688 176.300 0.176 0.000 1.137 17 R CA 1.856 58.100 56.100 0.240 0.000 0.944 17 R CB -0.616 29.856 30.300 0.286 0.000 0.857 17 R HN 0.296 nan 8.270 nan 0.000 0.435 18 K N 0.003 120.250 120.400 -0.254 0.000 2.218 18 K HA -0.227 4.093 4.320 0.000 0.000 0.205 18 K C 1.846 178.408 176.600 -0.062 0.000 1.046 18 K CA 1.598 57.456 56.287 -0.714 0.000 0.933 18 K CB -0.174 31.898 32.500 -0.713 0.000 0.728 18 K HN 0.228 nan 8.250 nan 0.000 0.454 19 W N 0.375 121.647 121.300 -0.047 0.000 2.424 19 W HA -0.209 4.451 4.660 0.000 0.000 0.323 19 W C 1.813 178.392 176.519 0.101 0.000 1.175 19 W CA 1.538 58.898 57.345 0.025 0.000 1.312 19 W CB -1.264 28.214 29.460 0.030 0.000 1.186 19 W HN 0.115 nan 8.180 nan 0.000 0.463 20 Y N 0.178 120.234 120.300 -0.406 0.000 2.172 20 Y HA -0.454 4.096 4.550 0.000 0.000 0.280 20 Y C 2.578 178.254 175.900 -0.374 0.000 1.209 20 Y CA 2.827 60.510 58.100 -0.695 0.000 1.171 20 Y CB -1.179 37.109 38.460 -0.286 0.000 0.965 20 Y HN 0.283 nan 8.280 nan 0.000 0.520 21 Y N 0.892 121.182 120.300 -0.017 0.000 2.097 21 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 21 Y C 2.359 178.080 175.900 -0.299 0.000 1.152 21 Y CA 2.110 60.183 58.100 -0.045 0.000 1.136 21 Y CB -0.614 38.007 38.460 0.269 0.000 0.975 21 Y HN 0.129 nan 8.280 nan 0.000 0.498 22 N N 0.513 119.295 118.700 0.138 0.000 2.289 22 N HA -0.159 4.581 4.740 0.000 0.000 0.184 22 N C 1.808 177.166 175.510 -0.254 0.000 1.016 22 N CA 1.085 54.152 53.050 0.029 0.000 0.872 22 N CB -0.414 38.146 38.487 0.122 0.000 0.973 22 N HN 0.557 nan 8.380 nan 0.000 0.433 23 A N 1.311 123.826 122.820 -0.510 0.000 1.841 23 A HA 0.038 4.358 4.320 0.000 0.000 0.214 23 A C 2.419 179.643 177.584 -0.599 0.000 1.195 23 A CA 1.825 53.467 52.037 -0.659 0.000 0.611 23 A CB -0.973 17.296 19.000 -1.219 0.000 0.835 23 A HN 0.274 nan 8.150 nan 0.000 0.443 24 A N -1.292 121.085 122.820 -0.738 0.000 1.948 24 A HA 0.201 4.521 4.320 0.000 0.000 0.220 24 A C 2.234 179.577 177.584 -0.402 0.000 1.177 24 A CA 2.021 53.754 52.037 -0.505 0.000 0.636 24 A CB -1.532 17.274 19.000 -0.323 0.000 0.815 24 A HN 2.101 nan 8.150 nan 0.000 0.449 25 G N -1.264 107.194 108.800 -0.570 0.000 2.283 25 G HA2 -0.351 3.609 3.960 0.000 0.000 0.280 25 G HA3 -0.351 3.609 3.960 0.000 0.000 0.280 25 G C 0.431 175.128 174.900 -0.337 0.000 1.029 25 G CA 0.812 45.624 45.100 -0.480 0.000 0.840 25 G HN 1.239 nan 8.290 nan 0.000 0.505 26 F N 0.280 120.066 119.950 -0.272 0.000 2.456 26 F HA 0.035 4.562 4.527 0.000 0.000 0.298 26 F C 1.939 177.668 175.800 -0.119 0.000 1.104 26 F CA 0.493 58.397 58.000 -0.159 0.000 1.435 26 F CB -0.701 38.171 39.000 -0.212 0.000 1.078 26 F HN 0.278 nan 8.300 nan 0.000 0.546 27 N N 2.009 120.579 118.700 -0.216 0.000 2.585 27 N HA -0.201 4.539 4.740 0.000 0.000 0.188 27 N C 1.027 176.416 175.510 -0.201 0.000 1.102 27 N CA 0.924 53.953 53.050 -0.035 0.000 0.920 27 N CB -0.516 37.985 38.487 0.023 0.000 0.963 27 N HN 0.480 nan 8.380 nan 0.000 0.447 28 K N -0.696 119.423 120.400 -0.468 0.000 2.418 28 K HA -0.006 4.314 4.320 0.000 0.000 0.195 28 K C 0.546 176.839 176.600 -0.511 0.000 1.035 28 K CA 0.496 56.184 56.287 -0.999 0.000 1.003 28 K CB -0.002 31.795 32.500 -1.171 0.000 0.793 28 K HN 0.218 nan 8.250 nan 0.000 0.494 29 Y N 0.013 120.183 120.300 -0.216 0.000 2.457 29 Y HA 0.134 4.684 4.550 0.000 0.000 0.263 29 Y C 1.277 177.148 175.900 -0.047 0.000 1.164 29 Y CA 0.298 58.335 58.100 -0.104 0.000 1.274 29 Y CB 0.965 39.377 38.460 -0.081 0.000 1.097 29 Y HN 0.188 nan 8.280 nan 0.000 0.523 30 G N 0.931 109.798 108.800 0.111 0.000 2.160 30 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 30 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 30 G C -0.228 174.748 174.900 0.127 0.000 1.022 30 G CA -0.007 45.169 45.100 0.127 0.000 0.741 30 G HN 0.242 nan 8.290 nan 0.000 0.508 31 L N 0.177 121.497 121.223 0.161 0.000 2.334 31 L HA 0.669 5.009 4.340 0.000 0.000 0.275 31 L C 0.999 177.956 176.870 0.145 0.000 1.036 31 L CA -1.217 53.679 54.840 0.094 0.000 0.807 31 L CB 1.181 43.241 42.059 0.003 0.000 1.231 31 L HN 0.040 nan 8.230 nan 0.000 0.438 32 M N 1.323 120.929 119.600 0.010 0.000 2.359 32 M HA 0.270 4.750 4.480 0.000 0.000 0.322 32 M C 1.080 177.237 176.300 -0.238 0.000 1.166 32 M CA -0.079 55.208 55.300 -0.021 0.000 1.067 32 M CB 1.192 33.671 32.600 -0.202 0.000 1.523 32 M HN 0.610 nan 8.290 nan 0.000 0.467 33 R N 1.180 121.615 120.500 -0.110 0.000 2.148 33 R HA -0.233 4.107 4.340 0.000 0.000 0.230 33 R C 0.982 177.036 176.300 -0.410 0.000 1.120 33 R CA 2.857 58.756 56.100 -0.334 0.000 0.902 33 R CB -0.284 30.022 30.300 0.010 0.000 0.839 33 R HN 0.684 nan 8.270 nan 0.000 0.431 34 D N 0.432 120.641 120.400 -0.318 0.000 2.254 34 D HA -0.175 4.465 4.640 0.000 0.000 0.201 34 D C 1.432 177.647 176.300 -0.143 0.000 0.998 34 D CA 1.491 55.345 54.000 -0.243 0.000 0.885 34 D CB -0.338 40.261 40.800 -0.336 0.000 0.915 34 D HN 0.352 nan 8.370 nan 0.000 0.460 35 D N -0.872 119.400 120.400 -0.212 0.000 2.178 35 D HA -0.121 4.519 4.640 0.000 0.000 0.201 35 D C 2.225 178.438 176.300 -0.145 0.000 0.980 35 D CA 1.534 55.501 54.000 -0.055 0.000 0.842 35 D CB -0.345 40.406 40.800 -0.081 0.000 0.948 35 D HN 0.373 nan 8.370 nan 0.000 0.472 36 T N -1.261 113.113 114.554 -0.299 0.000 3.067 36 T HA 0.009 4.359 4.350 0.000 0.000 0.261 36 T C 1.257 175.865 174.700 -0.153 0.000 1.110 36 T CA -0.203 61.724 62.100 -0.288 0.000 1.113 36 T CB -0.243 68.332 68.868 -0.490 0.000 0.917 36 T HN -0.009 nan 8.240 nan 0.000 0.499 37 L N 2.429 123.582 121.223 -0.117 0.000 2.667 37 L HA -0.001 4.339 4.340 0.000 0.000 0.296 37 L C 0.473 177.350 176.870 0.011 0.000 1.252 37 L CA -0.334 54.480 54.840 -0.043 0.000 0.891 37 L CB 0.021 42.061 42.059 -0.032 0.000 1.141 37 L HN 0.416 nan 8.230 nan 0.000 0.501 38 Y N 3.726 123.989 120.300 -0.062 0.000 2.377 38 Y HA 0.066 4.616 4.550 0.000 0.000 0.330 38 Y C 0.395 176.275 175.900 -0.033 0.000 1.108 38 Y CA -1.033 57.037 58.100 -0.051 0.000 1.308 38 Y CB 0.319 38.753 38.460 -0.044 0.000 1.216 38 Y HN 0.510 nan 8.280 nan 0.000 0.518 39 E N 5.885 125.804 120.200 -0.468 0.000 1.774 39 E HA -0.000 4.350 4.350 0.000 0.000 0.265 39 E C -0.568 175.593 176.600 -0.732 0.000 1.207 39 E CA -0.100 56.010 56.400 -0.482 0.000 1.054 39 E CB -0.381 29.192 29.700 -0.211 0.000 1.074 39 E HN 0.643 nan 8.360 nan 0.000 0.433 40 D N 0.531 120.528 120.400 -0.671 0.000 2.466 40 D HA 0.018 4.658 4.640 0.000 0.000 0.262 40 D C 0.521 176.688 176.300 -0.221 0.000 1.177 40 D CA -0.612 53.108 54.000 -0.468 0.000 1.035 40 D CB 0.718 41.327 40.800 -0.319 0.000 1.105 40 D HN -0.132 nan 8.370 nan 0.000 0.551 41 D N -0.589 119.732 120.400 -0.132 0.000 2.203 41 D HA -0.164 4.476 4.640 0.000 0.000 0.199 41 D C 1.062 177.321 176.300 -0.068 0.000 0.997 41 D CA 1.328 55.282 54.000 -0.078 0.000 0.863 41 D CB -0.056 40.718 40.800 -0.044 0.000 0.928 41 D HN 0.398 nan 8.370 nan 0.000 0.458 42 D N -0.429 119.930 120.400 -0.067 0.000 2.107 42 D HA -0.055 4.585 4.640 0.000 0.000 0.204 42 D C 2.442 178.712 176.300 -0.050 0.000 0.978 42 D CA 0.426 54.399 54.000 -0.045 0.000 0.852 42 D CB -0.603 40.178 40.800 -0.031 0.000 1.008 42 D HN 0.022 nan 8.370 nan 0.000 0.458 43 V N 1.970 121.841 119.914 -0.072 0.000 2.250 43 V HA -0.331 3.789 4.120 0.000 0.000 0.253 43 V C 2.385 178.439 176.094 -0.067 0.000 1.065 43 V CA 1.920 64.180 62.300 -0.066 0.000 1.039 43 V CB -0.538 31.219 31.823 -0.110 0.000 0.647 43 V HN 0.225 nan 8.190 nan 0.000 0.446 44 K N -0.377 119.968 120.400 -0.092 0.000 2.052 44 K HA -0.341 3.979 4.320 0.000 0.000 0.215 44 K C 2.187 178.748 176.600 -0.064 0.000 1.053 44 K CA 2.309 58.550 56.287 -0.076 0.000 0.934 44 K CB -0.324 32.128 32.500 -0.080 0.000 0.717 44 K HN 0.555 nan 8.250 nan 0.000 0.450 45 E N 0.813 120.979 120.200 -0.057 0.000 2.072 45 E HA -0.143 4.207 4.350 0.000 0.000 0.191 45 E C 1.789 178.356 176.600 -0.055 0.000 0.985 45 E CA 1.468 57.837 56.400 -0.051 0.000 0.801 45 E CB -0.205 29.474 29.700 -0.034 0.000 0.750 45 E HN 0.285 nan 8.360 nan 0.000 0.452 46 A N 1.090 123.888 122.820 -0.036 0.000 1.849 46 A HA -0.219 4.101 4.320 0.000 0.000 0.217 46 A C 2.369 179.879 177.584 -0.125 0.000 1.202 46 A CA 1.965 53.983 52.037 -0.031 0.000 0.629 46 A CB -1.207 17.806 19.000 0.020 0.000 0.834 46 A HN 0.373 nan 8.150 nan 0.000 0.447 47 L N -0.821 120.345 121.223 -0.096 0.000 2.103 47 L HA -0.294 4.046 4.340 0.000 0.000 0.215 47 L C 2.518 179.285 176.870 -0.172 0.000 1.080 47 L CA 2.075 56.856 54.840 -0.097 0.000 0.764 47 L CB -0.539 41.519 42.059 -0.002 0.000 0.890 47 L HN 0.420 nan 8.230 nan 0.000 0.435 48 K N -0.318 119.981 120.400 -0.168 0.000 2.283 48 K HA -0.106 4.214 4.320 0.000 0.000 0.202 48 K C 2.081 178.537 176.600 -0.241 0.000 1.048 48 K CA 0.839 56.996 56.287 -0.218 0.000 0.948 48 K CB -0.029 32.383 32.500 -0.146 0.000 0.742 48 K HN 0.322 nan 8.250 nan 0.000 0.458 49 R N 0.447 120.804 120.500 -0.238 0.000 2.276 49 R HA 0.132 4.472 4.340 0.000 0.000 0.196 49 R C 0.345 176.392 176.300 -0.422 0.000 0.961 49 R CA -0.035 55.917 56.100 -0.247 0.000 1.024 49 R CB 0.033 30.252 30.300 -0.135 0.000 0.940 49 R HN 0.085 nan 8.270 nan 0.000 0.480 50 L N 2.960 123.872 121.223 -0.518 0.000 2.525 50 L HA 0.059 4.399 4.340 0.000 0.000 0.278 50 L C -1.951 174.757 176.870 -0.270 0.000 1.218 50 L CA -1.467 53.071 54.840 -0.504 0.000 0.878 50 L CB -0.022 41.838 42.059 -0.331 0.000 1.127 50 L HN -0.195 nan 8.230 nan 0.000 0.492 51 P HA -0.013 nan 4.420 nan 0.000 0.269 51 P C 0.521 177.795 177.300 -0.044 0.000 1.209 51 P CA -0.140 62.925 63.100 -0.059 0.000 0.776 51 P CB 0.614 32.321 31.700 0.012 0.000 0.876 52 E N 1.562 121.742 120.200 -0.034 0.000 2.097 52 E HA -0.290 4.060 4.350 0.000 0.000 0.196 52 E C 0.979 177.616 176.600 0.061 0.000 1.000 52 E CA 1.938 58.343 56.400 0.008 0.000 0.804 52 E CB -0.040 29.657 29.700 -0.005 0.000 0.740 52 E HN 0.574 nan 8.360 nan 0.000 0.454 53 D N 0.750 121.171 120.400 0.036 0.000 2.077 53 D HA -0.242 4.398 4.640 0.000 0.000 0.193 53 D C 2.044 178.368 176.300 0.040 0.000 0.989 53 D CA 1.089 55.112 54.000 0.038 0.000 0.831 53 D CB -0.897 39.922 40.800 0.031 0.000 0.979 53 D HN 0.243 nan 8.370 nan 0.000 0.449 54 L N -1.177 120.061 121.223 0.026 0.000 2.357 54 L HA -0.215 4.125 4.340 0.000 0.000 0.220 54 L C 2.209 179.032 176.870 -0.078 0.000 1.123 54 L CA 1.069 55.901 54.840 -0.014 0.000 0.782 54 L CB -0.378 41.663 42.059 -0.030 0.000 0.910 54 L HN 0.169 nan 8.230 nan 0.000 0.442 55 Y N 0.302 120.510 120.300 -0.153 0.000 2.239 55 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 55 Y C 2.470 178.318 175.900 -0.086 0.000 1.126 55 Y CA 1.070 59.069 58.100 -0.168 0.000 1.128 55 Y CB -0.125 38.241 38.460 -0.157 0.000 1.066 55 Y HN 0.092 nan 8.280 nan 0.000 0.516 56 N N 1.030 119.738 118.700 0.013 0.000 2.192 56 N HA -0.199 4.541 4.740 0.000 0.000 0.188 56 N C 1.530 177.006 175.510 -0.055 0.000 1.013 56 N CA 1.809 54.828 53.050 -0.052 0.000 0.863 56 N CB -0.236 38.275 38.487 0.041 0.000 0.990 56 N HN 0.621 nan 8.380 nan 0.000 0.430 57 E N 0.881 121.070 120.200 -0.018 0.000 2.007 57 E HA -0.176 4.175 4.350 0.000 0.000 0.194 57 E C 2.113 178.739 176.600 0.043 0.000 0.999 57 E CA 0.639 57.073 56.400 0.056 0.000 0.811 57 E CB -0.173 29.568 29.700 0.068 0.000 0.762 57 E HN 0.294 nan 8.360 nan 0.000 0.450 58 R N 0.971 121.431 120.500 -0.066 0.000 2.113 58 R HA -0.267 4.073 4.340 0.000 0.000 0.244 58 R C 2.347 178.573 176.300 -0.124 0.000 1.142 58 R CA 2.110 58.163 56.100 -0.077 0.000 0.953 58 R CB -0.371 29.765 30.300 -0.275 0.000 0.860 58 R HN 0.174 nan 8.270 nan 0.000 0.438 59 M N 0.040 119.488 119.600 -0.253 0.000 2.082 59 M HA -0.212 4.268 4.480 0.000 0.000 0.258 59 M C 2.042 178.306 176.300 -0.060 0.000 1.071 59 M CA 2.108 57.280 55.300 -0.215 0.000 1.103 59 M CB -0.589 31.835 32.600 -0.294 0.000 1.307 59 M HN 0.287 nan 8.290 nan 0.000 0.409 60 F N 0.843 120.730 119.950 -0.106 0.000 2.091 60 F HA -0.268 4.259 4.527 0.000 0.000 0.299 60 F C 2.191 177.977 175.800 -0.023 0.000 1.103 60 F CA 1.991 59.961 58.000 -0.050 0.000 1.228 60 F CB -0.580 38.402 39.000 -0.029 0.000 0.984 60 F HN 0.134 nan 8.300 nan 0.000 0.477 61 R N 0.247 120.629 120.500 -0.196 0.000 2.103 61 R HA -0.212 4.128 4.340 0.000 0.000 0.242 61 R C 2.312 178.463 176.300 -0.249 0.000 1.142 61 R CA 2.155 58.109 56.100 -0.243 0.000 0.960 61 R CB -0.679 29.607 30.300 -0.024 0.000 0.858 61 R HN 0.408 nan 8.270 nan 0.000 0.439 62 I N 0.446 120.907 120.570 -0.182 0.000 2.193 62 I HA -0.233 3.937 4.170 0.000 0.000 0.240 62 I C 2.509 178.526 176.117 -0.168 0.000 1.084 62 I CA 1.005 62.214 61.300 -0.151 0.000 1.365 62 I CB -0.293 37.635 38.000 -0.120 0.000 1.064 62 I HN 0.090 nan 8.210 nan 0.000 0.410 63 K N 0.967 121.266 120.400 -0.168 0.000 2.362 63 K HA -0.213 4.107 4.320 0.000 0.000 0.202 63 K C 2.287 178.779 176.600 -0.181 0.000 1.045 63 K CA 1.155 57.368 56.287 -0.125 0.000 0.936 63 K CB 0.026 32.504 32.500 -0.037 0.000 0.747 63 K HN 0.176 nan 8.250 nan 0.000 0.467 64 R N -0.263 120.029 120.500 -0.347 0.000 2.090 64 R HA 0.030 4.370 4.340 0.000 0.000 0.219 64 R C 2.091 178.312 176.300 -0.132 0.000 1.100 64 R CA 0.973 56.873 56.100 -0.334 0.000 0.991 64 R CB -0.158 29.766 30.300 -0.627 0.000 0.893 64 R HN 0.213 nan 8.270 nan 0.000 0.443 65 A N 1.641 124.399 122.820 -0.104 0.000 1.908 65 A HA -0.140 4.180 4.320 0.000 0.000 0.218 65 A C 2.260 179.852 177.584 0.014 0.000 1.181 65 A CA 1.149 53.204 52.037 0.030 0.000 0.627 65 A CB -0.603 18.358 19.000 -0.063 0.000 0.818 65 A HN 0.277 nan 8.150 nan 0.000 0.445 66 L N -0.508 120.679 121.223 -0.060 0.000 1.994 66 L HA -0.220 4.120 4.340 0.000 0.000 0.208 66 L C 2.572 179.425 176.870 -0.028 0.000 1.071 66 L CA 1.892 56.698 54.840 -0.056 0.000 0.745 66 L CB -0.786 41.234 42.059 -0.065 0.000 0.892 66 L HN 0.516 nan 8.230 nan 0.000 0.431 67 D N 0.466 120.848 120.400 -0.029 0.000 2.158 67 D HA -0.208 4.432 4.640 0.000 0.000 0.197 67 D C 2.214 178.514 176.300 -0.001 0.000 0.995 67 D CA 1.417 55.407 54.000 -0.016 0.000 0.846 67 D CB 0.137 40.929 40.800 -0.013 0.000 0.941 67 D HN 0.259 nan 8.370 nan 0.000 0.456 68 L N 0.191 121.433 121.223 0.031 0.000 1.925 68 L HA -0.172 4.168 4.340 0.000 0.000 0.215 68 L C 2.756 179.666 176.870 0.067 0.000 1.082 68 L CA 1.227 56.101 54.840 0.057 0.000 0.764 68 L CB -1.035 41.092 42.059 0.112 0.000 0.887 68 L HN -0.021 nan 8.230 nan 0.000 0.432 69 S N 0.034 115.840 115.700 0.178 0.000 2.443 69 S HA -0.226 4.244 4.470 0.000 0.000 0.246 69 S C 1.716 176.238 174.600 -0.130 0.000 1.058 69 S CA 2.099 60.353 58.200 0.090 0.000 1.028 69 S CB -0.417 62.788 63.200 0.009 0.000 0.821 69 S HN 0.396 nan 8.310 nan 0.000 0.484 70 L N -1.173 119.974 121.223 -0.126 0.000 2.375 70 L HA 0.377 4.717 4.340 0.000 0.000 0.215 70 L C 1.668 178.402 176.870 -0.226 0.000 1.108 70 L CA 1.241 55.965 54.840 -0.194 0.000 0.830 70 L CB -0.291 41.710 42.059 -0.097 0.000 0.959 70 L HN -0.039 nan 8.230 nan 0.000 0.457 71 K N -1.601 118.725 120.400 -0.123 0.000 2.379 71 K HA 0.130 4.450 4.320 0.000 0.000 0.194 71 K C -0.179 176.456 176.600 0.058 0.000 1.031 71 K CA 0.281 56.550 56.287 -0.030 0.000 1.037 71 K CB 0.011 32.516 32.500 0.009 0.000 0.824 71 K HN 0.301 nan 8.250 nan 0.000 0.516 72 H N -0.028 119.061 119.070 0.031 0.000 2.969 72 H HA -0.122 4.434 4.556 0.000 0.000 0.269 72 H C -0.398 174.929 175.328 -0.001 0.000 1.230 72 H CA 0.586 56.650 56.048 0.027 0.000 1.123 72 H CB -0.928 28.845 29.762 0.018 0.000 1.289 72 H HN 0.118 nan 8.280 nan 0.000 0.364 73 R N 0.096 120.629 120.500 0.056 0.000 2.960 73 R HA 0.791 5.131 4.340 0.000 0.000 0.249 73 R C 1.068 177.266 176.300 -0.171 0.000 1.192 73 R CA -0.466 55.621 56.100 -0.021 0.000 1.035 73 R CB 1.650 31.951 30.300 0.002 0.000 1.234 73 R HN 0.276 nan 8.270 nan 0.000 0.493 74 I N -2.811 117.651 120.570 -0.181 0.000 3.516 74 I HA 0.527 4.697 4.170 0.000 0.000 0.307 74 I C -1.044 175.027 176.117 -0.077 0.000 1.157 74 I CA -1.238 59.873 61.300 -0.315 0.000 0.983 74 I CB 1.515 39.273 38.000 -0.402 0.000 1.351 74 I HN 0.222 nan 8.210 nan 0.000 0.484 75 L N 1.568 122.789 121.223 -0.004 0.000 2.375 75 L HA 0.511 4.851 4.340 0.000 0.000 0.271 75 L C -2.283 174.805 176.870 0.363 0.000 1.107 75 L CA -1.664 53.282 54.840 0.176 0.000 0.806 75 L CB 0.583 42.772 42.059 0.216 0.000 1.146 75 L HN 0.379 nan 8.230 nan 0.000 0.447 76 P HA -0.025 nan 4.420 nan 0.000 0.267 76 P C 0.303 177.532 177.300 -0.119 0.000 1.209 76 P CA -0.190 62.948 63.100 0.063 0.000 0.763 76 P CB 0.549 32.254 31.700 0.010 0.000 0.816 77 K N 4.361 124.427 120.400 -0.557 0.000 2.192 77 K HA -0.354 3.966 4.320 0.000 0.000 0.214 77 K C 0.916 176.987 176.600 -0.881 0.000 1.046 77 K CA 2.483 57.785 56.287 -1.641 0.000 0.937 77 K CB -0.399 31.394 32.500 -1.179 0.000 0.734 77 K HN 0.355 nan 8.250 nan 0.000 0.473 78 E N 0.654 120.626 120.200 -0.381 0.000 2.114 78 E HA -0.215 4.135 4.350 0.000 0.000 0.199 78 E C 1.858 178.435 176.600 -0.039 0.000 1.008 78 E CA 2.117 58.417 56.400 -0.166 0.000 0.810 78 E CB -0.122 29.525 29.700 -0.089 0.000 0.739 78 E HN 0.607 nan 8.360 nan 0.000 0.456 79 Q N -0.491 119.339 119.800 0.049 0.000 2.280 79 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 79 Q C -0.448 175.747 176.000 0.326 0.000 0.903 79 Q CA -0.378 55.523 55.803 0.165 0.000 0.948 79 Q CB 0.170 29.001 28.738 0.155 0.000 1.058 79 Q HN 0.204 nan 8.270 nan 0.000 0.493 80 W N 1.007 122.330 121.300 0.038 0.000 2.112 80 W HA 0.125 4.786 4.660 0.000 0.000 0.349 80 W C 0.381 176.948 176.519 0.081 0.000 1.289 80 W CA -1.319 56.060 57.345 0.056 0.000 1.256 80 W CB 0.178 29.665 29.460 0.045 0.000 1.148 80 W HN -0.249 nan 8.180 nan 0.000 0.590 81 V N 3.091 123.201 119.914 0.327 0.000 2.498 81 V HA 0.124 4.244 4.120 0.000 0.000 0.279 81 V C 0.253 176.492 176.094 0.242 0.000 1.048 81 V CA -0.935 61.520 62.300 0.260 0.000 0.967 81 V CB 0.348 32.343 31.823 0.286 0.000 0.988 81 V HN 0.271 nan 8.190 nan 0.000 0.473 82 K N 3.771 124.250 120.400 0.131 0.000 2.201 82 K HA 0.237 4.557 4.320 0.000 0.000 0.278 82 K C 0.581 177.099 176.600 -0.135 0.000 1.027 82 K CA -0.442 55.870 56.287 0.041 0.000 0.909 82 K CB 0.958 33.490 32.500 0.053 0.000 1.062 82 K HN 0.647 nan 8.250 nan 0.000 0.465 83 Y N 3.751 123.716 120.300 -0.557 0.000 2.003 83 Y HA -0.424 4.126 4.550 0.000 0.000 0.261 83 Y C 2.055 177.740 175.900 -0.358 0.000 1.211 83 Y CA 2.444 60.034 58.100 -0.850 0.000 1.098 83 Y CB 0.140 38.223 38.460 -0.628 0.000 0.925 83 Y HN 0.720 nan 8.280 nan 0.000 0.498 84 E N 0.069 120.279 120.200 0.017 0.000 2.333 84 E HA -0.202 4.148 4.350 0.000 0.000 0.198 84 E C 1.159 177.719 176.600 -0.067 0.000 1.007 84 E CA 1.653 58.049 56.400 -0.008 0.000 0.845 84 E CB -0.517 29.235 29.700 0.087 0.000 0.766 84 E HN 0.752 nan 8.360 nan 0.000 0.507 85 E N 1.013 121.174 120.200 -0.064 0.000 2.481 85 E HA 0.022 4.372 4.350 0.000 0.000 0.198 85 E C 0.049 176.635 176.600 -0.024 0.000 1.027 85 E CA -0.278 56.109 56.400 -0.023 0.000 0.900 85 E CB 0.261 29.971 29.700 0.018 0.000 0.993 85 E HN 0.163 nan 8.360 nan 0.000 0.482 86 D N 2.995 123.350 120.400 -0.076 0.000 2.417 86 D HA -0.036 4.604 4.640 0.000 0.000 0.250 86 D C -0.222 176.046 176.300 -0.054 0.000 1.166 86 D CA 0.144 54.130 54.000 -0.024 0.000 0.881 86 D CB 0.669 41.481 40.800 0.021 0.000 1.164 86 D HN 0.023 nan 8.370 nan 0.000 0.467 87 K N 4.665 125.036 120.400 -0.048 0.000 2.250 87 K HA 0.329 4.649 4.320 0.000 0.000 0.280 87 K C -2.343 174.176 176.600 -0.136 0.000 1.098 87 K CA -1.572 54.688 56.287 -0.044 0.000 0.916 87 K CB 1.298 33.819 32.500 0.036 0.000 1.209 87 K HN 0.117 nan 8.250 nan 0.000 0.461 88 P HA -0.070 nan 4.420 nan 0.000 0.244 88 P C -0.141 177.186 177.300 0.046 0.000 1.723 88 P CA -0.327 62.715 63.100 -0.096 0.000 1.110 88 P CB -0.450 31.229 31.700 -0.035 0.000 1.972 89 Y N 0.818 121.161 120.300 0.073 0.000 2.421 89 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 89 Y C 1.437 177.452 175.900 0.192 0.000 1.136 89 Y CA 0.401 58.570 58.100 0.116 0.000 1.255 89 Y CB -1.293 37.220 38.460 0.088 0.000 0.991 89 Y HN 0.108 nan 8.280 nan 0.000 0.552 90 L N -0.036 121.614 121.223 0.712 0.000 2.609 90 L HA 0.203 4.543 4.340 0.000 0.000 0.230 90 L C 2.299 179.349 176.870 0.300 0.000 1.064 90 L CA 0.985 56.115 54.840 0.484 0.000 0.873 90 L CB -0.375 41.932 42.059 0.413 0.000 1.139 90 L HN 0.161 nan 8.230 nan 0.000 0.490 91 E N 0.928 121.238 120.200 0.183 0.000 2.119 91 E HA -0.269 4.081 4.350 0.000 0.000 0.221 91 E C -0.818 175.833 176.600 0.085 0.000 1.062 91 E CA 2.893 59.351 56.400 0.096 0.000 0.894 91 E CB -1.019 28.710 29.700 0.047 0.000 0.785 91 E HN 0.364 nan 8.360 nan 0.000 0.472 92 P HA -0.195 nan 4.420 nan 0.000 0.214 92 P C 1.033 178.321 177.300 -0.020 0.000 1.163 92 P CA 1.764 64.850 63.100 -0.022 0.000 0.883 92 P CB -0.369 31.270 31.700 -0.102 0.000 0.788 93 Y N -0.136 120.182 120.300 0.030 0.000 2.040 93 Y HA -0.232 4.318 4.550 0.000 0.000 0.275 93 Y C 2.786 178.691 175.900 0.008 0.000 1.171 93 Y CA 1.108 59.218 58.100 0.016 0.000 1.123 93 Y CB -1.495 36.975 38.460 0.018 0.000 0.963 93 Y HN -0.146 nan 8.280 nan 0.000 0.493 94 L N 0.741 122.084 121.223 0.200 0.000 1.951 94 L HA -0.303 4.037 4.340 0.000 0.000 0.222 94 L C 2.211 179.118 176.870 0.061 0.000 1.078 94 L CA 1.978 56.880 54.840 0.102 0.000 0.778 94 L CB -0.870 41.238 42.059 0.082 0.000 0.893 94 L HN 0.067 nan 8.230 nan 0.000 0.436 95 K N -0.454 119.974 120.400 0.046 0.000 2.097 95 K HA -0.318 4.002 4.320 0.000 0.000 0.214 95 K C 2.064 178.673 176.600 0.015 0.000 1.052 95 K CA 2.154 58.454 56.287 0.022 0.000 0.932 95 K CB -0.633 31.874 32.500 0.010 0.000 0.716 95 K HN 0.486 nan 8.250 nan 0.000 0.455 96 E N 1.070 121.278 120.200 0.013 0.000 2.038 96 E HA -0.144 4.206 4.350 0.000 0.000 0.195 96 E C 2.017 178.625 176.600 0.013 0.000 1.000 96 E CA 1.499 57.902 56.400 0.004 0.000 0.803 96 E CB -0.327 29.372 29.700 -0.002 0.000 0.750 96 E HN 0.050 nan 8.360 nan 0.000 0.448 97 V N 1.112 121.044 119.914 0.030 0.000 2.222 97 V HA -0.363 3.757 4.120 0.000 0.000 0.252 97 V C 2.514 178.613 176.094 0.009 0.000 1.060 97 V CA 2.398 64.710 62.300 0.021 0.000 1.027 97 V CB -0.673 31.166 31.823 0.026 0.000 0.644 97 V HN 0.364 nan 8.190 nan 0.000 0.448 98 I N -0.863 119.714 120.570 0.012 0.000 2.113 98 I HA -0.374 3.796 4.170 0.000 0.000 0.242 98 I C 2.754 178.875 176.117 0.007 0.000 1.064 98 I CA 2.213 63.518 61.300 0.008 0.000 1.320 98 I CB -0.461 37.546 38.000 0.011 0.000 1.028 98 I HN 0.232 nan 8.210 nan 0.000 0.406 99 R N 0.851 121.354 120.500 0.005 0.000 2.097 99 R HA -0.221 4.119 4.340 0.000 0.000 0.236 99 R C 2.214 178.512 176.300 -0.003 0.000 1.135 99 R CA 2.002 58.104 56.100 0.002 0.000 0.934 99 R CB -0.278 30.021 30.300 -0.003 0.000 0.846 99 R HN 0.366 nan 8.270 nan 0.000 0.431 100 E N -0.459 119.736 120.200 -0.010 0.000 2.048 100 E HA -0.324 4.026 4.350 0.000 0.000 0.202 100 E C 2.134 178.724 176.600 -0.016 0.000 1.021 100 E CA 1.689 58.076 56.400 -0.022 0.000 0.825 100 E CB -0.197 29.489 29.700 -0.023 0.000 0.756 100 E HN 0.250 nan 8.360 nan 0.000 0.454 101 R N 0.672 121.169 120.500 -0.005 0.000 2.103 101 R HA -0.197 4.143 4.340 0.000 0.000 0.234 101 R C 2.551 178.860 176.300 0.017 0.000 1.132 101 R CA 1.626 57.728 56.100 0.003 0.000 0.925 101 R CB -0.562 29.741 30.300 0.005 0.000 0.842 101 R HN 0.156 nan 8.270 nan 0.000 0.430 102 L N 0.695 121.929 121.223 0.019 0.000 2.103 102 L HA -0.288 4.053 4.340 0.000 0.000 0.215 102 L C 2.705 179.604 176.870 0.048 0.000 1.080 102 L CA 2.024 56.883 54.840 0.031 0.000 0.764 102 L CB -0.515 41.559 42.059 0.026 0.000 0.890 102 L HN 0.498 nan 8.230 nan 0.000 0.435 103 E N 0.159 120.382 120.200 0.037 0.000 2.072 103 E HA -0.202 4.148 4.350 0.000 0.000 0.190 103 E C 2.344 178.997 176.600 0.087 0.000 0.982 103 E CA 0.782 57.215 56.400 0.055 0.000 0.803 103 E CB 0.077 29.774 29.700 -0.005 0.000 0.755 103 E HN 0.439 nan 8.360 nan 0.000 0.453 104 R N 0.536 121.056 120.500 0.034 0.000 2.073 104 R HA -0.119 4.221 4.340 0.000 0.000 0.234 104 R C 2.475 178.852 176.300 0.129 0.000 1.134 104 R CA 1.613 57.744 56.100 0.052 0.000 0.952 104 R CB -0.279 30.025 30.300 0.007 0.000 0.850 104 R HN 0.291 nan 8.270 nan 0.000 0.433 105 E N 0.566 120.819 120.200 0.088 0.000 2.033 105 E HA -0.218 4.132 4.350 0.000 0.000 0.199 105 E C 2.067 178.729 176.600 0.102 0.000 1.011 105 E CA 1.472 57.921 56.400 0.082 0.000 0.815 105 E CB -0.148 29.584 29.700 0.052 0.000 0.755 105 E HN 0.371 nan 8.360 nan 0.000 0.451 106 A N 1.181 124.067 122.820 0.110 0.000 1.969 106 A HA -0.173 4.147 4.320 0.000 0.000 0.218 106 A C 1.855 179.523 177.584 0.140 0.000 1.169 106 A CA 0.840 52.938 52.037 0.102 0.000 0.635 106 A CB -0.873 18.182 19.000 0.091 0.000 0.810 106 A HN 0.600 nan 8.150 nan 0.000 0.445 107 W N 1.183 122.483 121.300 -0.000 0.000 2.525 107 W HA -0.071 4.589 4.660 0.000 0.000 0.259 107 W C 0.564 177.083 176.519 -0.000 0.000 1.253 107 W CA 1.363 58.708 57.345 -0.000 0.000 1.262 107 W CB -0.170 29.289 29.460 -0.001 0.000 1.122 107 W HN 0.395 nan 8.180 nan 0.000 0.607 108 N N 0.485 119.285 118.700 0.166 0.000 2.336 108 N HA -0.025 4.715 4.740 0.000 0.000 0.189 108 N C 1.176 176.688 175.510 0.003 0.000 1.113 108 N CA 0.502 53.600 53.050 0.081 0.000 0.858 108 N CB 0.093 38.645 38.487 0.109 0.000 0.970 108 N HN 0.298 nan 8.380 nan 0.000 0.471 109 K N 0.201 120.593 120.400 -0.014 0.000 2.284 109 K HA 0.099 4.419 4.320 0.000 0.000 0.198 109 K C 0.762 177.316 176.600 -0.077 0.000 1.048 109 K CA 0.152 56.421 56.287 -0.030 0.000 0.987 109 K CB 0.459 32.952 32.500 -0.011 0.000 0.800 109 K HN -0.072 nan 8.250 nan 0.000 0.486 110 K N 0.000 120.315 120.400 -0.142 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.158 56.287 -0.214 0.000 0.838 110 K CB 0.000 32.250 32.500 -0.416 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543