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 2af7_1_H DATA FIRST_RESID 2 DATA SEQUENCE ERYRRGXEIL NRXNRKSYTA IRDELEDVAP DLARFVAEFA YGDVYSRGVL DATA SEQUENCE DLKTRELLTL AALTVLRADD QLKSHVRGAL NAGCSKDEII EVXIQXAVYA DATA SEQUENCE GFPAAINAVL AAKEVFTEN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.660 176.600 0.100 0.000 1.382 2 E CA 0.000 56.456 56.400 0.092 0.000 0.976 2 E CB 0.000 29.740 29.700 0.067 0.000 0.812 3 R N -0.138 120.438 120.500 0.127 0.000 2.446 3 R HA 0.323 4.663 4.340 0.000 0.000 0.254 3 R C 1.676 178.049 176.300 0.122 0.000 0.918 3 R CA 0.215 56.380 56.100 0.109 0.000 1.069 3 R CB -0.481 29.888 30.300 0.114 0.000 1.194 3 R HN -0.016 nan 8.270 nan 0.000 0.534 4 Y N 2.302 122.632 120.300 0.051 0.000 2.274 4 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 4 Y C 2.263 178.190 175.900 0.044 0.000 1.145 4 Y CA 1.424 59.551 58.100 0.045 0.000 1.203 4 Y CB 0.051 38.524 38.460 0.020 0.000 0.984 4 Y HN -0.067 nan 8.280 nan 0.000 0.533 5 R N -0.274 120.265 120.500 0.064 0.000 2.057 5 R HA -0.170 4.170 4.340 0.000 0.000 0.229 5 R C 2.413 178.686 176.300 -0.046 0.000 1.136 5 R CA 1.413 57.513 56.100 0.001 0.000 0.952 5 R CB -0.250 30.080 30.300 0.050 0.000 0.848 5 R HN 0.151 nan 8.270 nan 0.000 0.430 6 R N 0.543 121.037 120.500 -0.009 0.000 2.103 6 R HA -0.049 4.291 4.340 0.000 0.000 0.242 6 R C 0.812 177.094 176.300 -0.031 0.000 1.142 6 R CA 1.693 57.787 56.100 -0.010 0.000 0.960 6 R CB -1.189 29.123 30.300 0.020 0.000 0.858 6 R HN 0.325 nan 8.270 nan 0.000 0.439 10 I N 2.164 122.674 120.570 -0.099 0.000 2.087 10 I HA -0.260 3.910 4.170 0.000 0.000 0.240 10 I C 2.659 178.707 176.117 -0.115 0.000 1.054 10 I CA 1.437 62.702 61.300 -0.059 0.000 1.311 10 I CB -1.155 36.857 38.000 0.020 0.000 1.024 10 I HN 0.358 nan 8.210 nan 0.000 0.402 11 L N 1.368 122.471 121.223 -0.201 0.000 2.079 11 L HA -0.243 4.097 4.340 0.000 0.000 0.210 11 L C 2.137 178.832 176.870 -0.291 0.000 1.081 11 L CA 2.030 56.664 54.840 -0.343 0.000 0.752 11 L CB -1.028 40.665 42.059 -0.610 0.000 0.896 11 L HN 0.292 nan 8.230 nan 0.000 0.433 12 N N -0.857 117.600 118.700 -0.405 0.000 2.289 12 N HA -0.113 4.627 4.740 0.000 0.000 0.184 12 N C 0.839 176.153 175.510 -0.325 0.000 1.016 12 N CA 0.795 53.481 53.050 -0.606 0.000 0.872 12 N CB 0.123 38.032 38.487 -0.964 0.000 0.973 12 N HN 0.367 nan 8.380 nan 0.000 0.433 16 R N 1.744 122.224 120.500 -0.034 0.000 2.139 16 R HA -0.156 4.184 4.340 0.000 0.000 0.243 16 R C 1.704 178.046 176.300 0.069 0.000 1.145 16 R CA 1.900 58.008 56.100 0.013 0.000 0.976 16 R CB -0.854 29.442 30.300 -0.007 0.000 0.866 16 R HN 0.571 nan 8.270 nan 0.000 0.449 17 K N -0.153 120.259 120.400 0.020 0.000 2.007 17 K HA -0.003 4.317 4.320 0.000 0.000 0.206 17 K C 2.520 179.115 176.600 -0.009 0.000 1.047 17 K CA 1.468 57.760 56.287 0.009 0.000 0.937 17 K CB -0.046 32.453 32.500 -0.002 0.000 0.718 17 K HN 0.349 nan 8.250 nan 0.000 0.438 18 S N 0.633 116.312 115.700 -0.035 0.000 2.400 18 S HA -0.184 4.286 4.470 0.000 0.000 0.232 18 S C 1.704 176.262 174.600 -0.071 0.000 1.025 18 S CA 1.192 59.349 58.200 -0.071 0.000 0.993 18 S CB -0.359 62.764 63.200 -0.128 0.000 0.808 18 S HN 0.312 nan 8.310 nan 0.000 0.478 19 Y N 2.801 123.001 120.300 -0.166 0.000 2.089 19 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 19 Y C 2.893 178.728 175.900 -0.108 0.000 1.139 19 Y CA 2.097 60.095 58.100 -0.170 0.000 1.123 19 Y CB -1.178 37.184 38.460 -0.163 0.000 0.980 19 Y HN 0.379 nan 8.280 nan 0.000 0.493 20 T N -1.221 113.251 114.554 -0.136 0.000 2.833 20 T HA -0.151 4.199 4.350 0.000 0.000 0.269 20 T C 2.091 176.691 174.700 -0.168 0.000 1.054 20 T CA 1.284 63.267 62.100 -0.195 0.000 1.135 20 T CB -1.097 67.754 68.868 -0.030 0.000 0.869 20 T HN 0.403 nan 8.240 nan 0.000 0.466 21 A N 1.724 124.478 122.820 -0.110 0.000 1.917 21 A HA 0.028 4.348 4.320 0.000 0.000 0.219 21 A C 2.403 179.928 177.584 -0.099 0.000 1.182 21 A CA 1.654 53.643 52.037 -0.080 0.000 0.633 21 A CB -0.923 18.045 19.000 -0.053 0.000 0.819 21 A HN 0.624 nan 8.150 nan 0.000 0.448 22 I N -1.003 119.480 120.570 -0.144 0.000 2.394 22 I HA -0.190 3.980 4.170 0.000 0.000 0.251 22 I C 2.181 178.214 176.117 -0.140 0.000 1.136 22 I CA 0.876 62.098 61.300 -0.129 0.000 1.425 22 I CB -0.235 37.676 38.000 -0.148 0.000 1.079 22 I HN 0.263 nan 8.210 nan 0.000 0.425 23 R N 0.642 121.014 120.500 -0.215 0.000 2.346 23 R HA -0.042 4.298 4.340 0.000 0.000 0.199 23 R C -0.012 176.228 176.300 -0.101 0.000 1.015 23 R CA 0.535 56.533 56.100 -0.169 0.000 1.058 23 R CB -0.200 29.963 30.300 -0.229 0.000 0.921 23 R HN 0.351 nan 8.270 nan 0.000 0.475 24 D N 0.564 120.913 120.400 -0.085 0.000 2.696 24 D HA 0.018 4.658 4.640 0.000 0.000 0.269 24 D C 0.426 176.704 176.300 -0.037 0.000 1.319 24 D CA 0.261 54.229 54.000 -0.054 0.000 0.826 24 D CB 0.789 41.560 40.800 -0.048 0.000 1.086 24 D HN 0.414 nan 8.370 nan 0.000 0.481 25 E N -0.915 119.264 120.200 -0.036 0.000 2.614 25 E HA 0.051 4.401 4.350 0.000 0.000 0.192 25 E C 0.994 177.582 176.600 -0.020 0.000 0.930 25 E CA -0.164 56.224 56.400 -0.019 0.000 1.346 25 E CB -0.475 29.220 29.700 -0.009 0.000 1.252 25 E HN 0.027 nan 8.360 nan 0.000 0.647 26 L N 1.122 122.325 121.223 -0.032 0.000 2.313 26 L HA 0.039 4.379 4.340 0.000 0.000 0.214 26 L C 1.645 178.493 176.870 -0.038 0.000 1.119 26 L CA 1.747 56.568 54.840 -0.032 0.000 0.809 26 L CB 0.298 42.336 42.059 -0.035 0.000 0.933 26 L HN 0.244 nan 8.230 nan 0.000 0.449 27 E N -1.726 118.454 120.200 -0.034 0.000 2.307 27 E HA -0.115 4.235 4.350 0.000 0.000 0.195 27 E C 1.540 178.125 176.600 -0.025 0.000 0.975 27 E CA 0.681 57.062 56.400 -0.032 0.000 0.878 27 E CB -0.528 29.154 29.700 -0.029 0.000 0.845 27 E HN 0.396 nan 8.360 nan 0.000 0.488 28 D N 1.120 121.508 120.400 -0.019 0.000 2.121 28 D HA -0.074 4.566 4.640 0.000 0.000 0.209 28 D C 0.528 176.822 176.300 -0.010 0.000 0.981 28 D CA 0.760 54.752 54.000 -0.012 0.000 0.875 28 D CB -0.030 40.766 40.800 -0.007 0.000 1.016 28 D HN 0.097 nan 8.370 nan 0.000 0.452 29 V N 1.124 121.034 119.914 -0.006 0.000 2.811 29 V HA 0.389 4.509 4.120 0.000 0.000 0.302 29 V C 0.457 176.541 176.094 -0.017 0.000 1.063 29 V CA -0.129 62.170 62.300 -0.001 0.000 1.088 29 V CB 0.681 32.512 31.823 0.014 0.000 0.982 29 V HN 0.444 nan 8.190 nan 0.000 0.485 30 A N 8.118 130.926 122.820 -0.020 0.000 2.615 30 A HA 0.133 4.453 4.320 0.000 0.000 0.230 30 A C -0.909 176.631 177.584 -0.074 0.000 1.062 30 A CA 0.250 52.260 52.037 -0.046 0.000 0.758 30 A CB -0.571 18.402 19.000 -0.045 0.000 0.995 30 A HN 0.851 nan 8.150 nan 0.000 0.511 31 P HA -0.139 nan 4.420 nan 0.000 0.229 31 P C 0.193 177.382 177.300 -0.184 0.000 1.150 31 P CA 1.243 64.262 63.100 -0.134 0.000 0.765 31 P CB 0.037 31.632 31.700 -0.175 0.000 0.783 32 D N -0.112 120.164 120.400 -0.208 0.000 2.123 32 D HA -0.140 4.500 4.640 0.000 0.000 0.196 32 D C 1.886 177.958 176.300 -0.380 0.000 0.992 32 D CA 0.870 54.645 54.000 -0.374 0.000 0.833 32 D CB -0.748 39.904 40.800 -0.246 0.000 0.954 32 D HN 0.146 nan 8.370 nan 0.000 0.455 33 L N 0.524 121.702 121.223 -0.076 0.000 2.095 33 L HA 0.150 4.490 4.340 0.000 0.000 0.204 33 L C 2.033 178.952 176.870 0.082 0.000 1.080 33 L CA 1.283 56.177 54.840 0.090 0.000 0.759 33 L CB -0.785 41.342 42.059 0.114 0.000 0.914 33 L HN -0.029 nan 8.230 nan 0.000 0.439 34 A N -0.605 122.237 122.820 0.036 0.000 2.076 34 A HA -0.235 4.085 4.320 0.000 0.000 0.220 34 A C 2.486 180.163 177.584 0.155 0.000 1.160 34 A CA 1.826 53.909 52.037 0.076 0.000 0.653 34 A CB -0.590 18.436 19.000 0.045 0.000 0.801 34 A HN 0.506 nan 8.150 nan 0.000 0.455 35 R N -1.911 118.630 120.500 0.068 0.000 2.075 35 R HA 0.048 4.388 4.340 0.000 0.000 0.220 35 R C 1.595 177.993 176.300 0.163 0.000 1.118 35 R CA 0.994 57.186 56.100 0.154 0.000 0.986 35 R CB -0.289 29.901 30.300 -0.184 0.000 0.884 35 R HN 0.385 nan 8.270 nan 0.000 0.439 36 F N 0.266 120.323 119.950 0.179 0.000 2.202 36 F HA -0.173 4.354 4.527 0.000 0.000 0.301 36 F C 2.254 178.201 175.800 0.245 0.000 1.082 36 F CA 0.976 59.087 58.000 0.185 0.000 1.313 36 F CB -0.914 38.152 39.000 0.110 0.000 1.024 36 F HN -0.064 nan 8.300 nan 0.000 0.495 37 V N 0.012 120.158 119.914 0.385 0.000 2.307 37 V HA -0.215 3.905 4.120 0.000 0.000 0.245 37 V C 2.388 178.694 176.094 0.352 0.000 1.045 37 V CA 1.921 64.432 62.300 0.352 0.000 1.024 37 V CB -0.774 31.219 31.823 0.282 0.000 0.651 37 V HN 0.249 nan 8.190 nan 0.000 0.449 38 A N -0.566 122.400 122.820 0.243 0.000 1.858 38 A HA -0.227 4.093 4.320 0.000 0.000 0.216 38 A C 2.073 179.763 177.584 0.176 0.000 1.190 38 A CA 2.036 54.143 52.037 0.117 0.000 0.617 38 A CB -0.668 18.258 19.000 -0.123 0.000 0.827 38 A HN 0.710 nan 8.150 nan 0.000 0.443 39 E N -1.558 118.799 120.200 0.261 0.000 2.001 39 E HA -0.136 4.214 4.350 0.000 0.000 0.193 39 E C 1.891 178.673 176.600 0.304 0.000 0.994 39 E CA 1.408 57.977 56.400 0.282 0.000 0.815 39 E CB -0.307 29.603 29.700 0.350 0.000 0.770 39 E HN 0.618 nan 8.360 nan 0.000 0.453 40 F N 1.108 121.187 119.950 0.215 0.000 2.128 40 F HA -0.054 4.473 4.527 0.000 0.000 0.295 40 F C 2.090 177.962 175.800 0.119 0.000 1.100 40 F CA 1.401 59.491 58.000 0.151 0.000 1.260 40 F CB -0.353 38.722 39.000 0.125 0.000 1.009 40 F HN -0.030 nan 8.300 nan 0.000 0.476 41 A N -0.589 122.281 122.820 0.084 0.000 1.832 41 A HA -0.142 4.178 4.320 0.000 0.000 0.214 41 A C 2.028 179.495 177.584 -0.194 0.000 1.204 41 A CA 1.748 53.707 52.037 -0.130 0.000 0.606 41 A CB -1.458 17.514 19.000 -0.047 0.000 0.849 41 A HN 0.486 nan 8.150 nan 0.000 0.445 42 Y N -0.360 119.907 120.300 -0.056 0.000 2.269 42 Y HA 0.134 4.684 4.550 0.000 0.000 0.294 42 Y C 2.719 178.619 175.900 -0.000 0.000 1.120 42 Y CA 0.832 58.871 58.100 -0.102 0.000 1.159 42 Y CB -0.655 37.692 38.460 -0.188 0.000 1.024 42 Y HN 0.331 nan 8.280 nan 0.000 0.532 43 G N -1.314 107.577 108.800 0.152 0.000 2.744 43 G HA2 -0.103 3.857 3.960 0.000 0.000 0.211 43 G HA3 -0.103 3.857 3.960 0.000 0.000 0.211 43 G C 0.771 175.701 174.900 0.049 0.000 1.143 43 G CA 0.842 45.999 45.100 0.095 0.000 0.788 43 G HN 0.241 nan 8.290 nan 0.000 0.534 44 D N -1.423 118.965 120.400 -0.021 0.000 2.498 44 D HA 0.167 4.807 4.640 0.000 0.000 0.223 44 D C 2.000 178.197 176.300 -0.172 0.000 1.125 44 D CA 0.121 54.063 54.000 -0.096 0.000 0.835 44 D CB 1.259 41.975 40.800 -0.140 0.000 1.086 44 D HN 0.150 nan 8.370 nan 0.000 0.510 45 V N -0.288 119.536 119.914 -0.149 0.000 3.137 45 V HA 0.018 4.138 4.120 0.000 0.000 0.236 45 V C 1.428 177.479 176.094 -0.070 0.000 1.260 45 V CA 0.170 62.379 62.300 -0.152 0.000 1.244 45 V CB -0.137 31.545 31.823 -0.235 0.000 1.016 45 V HN -0.011 nan 8.190 nan 0.000 0.477 46 Y N 1.887 122.101 120.300 -0.143 0.000 2.439 46 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 46 Y C 2.705 178.586 175.900 -0.031 0.000 1.130 46 Y CA 1.133 59.188 58.100 -0.074 0.000 1.254 46 Y CB -0.362 38.080 38.460 -0.030 0.000 1.000 46 Y HN 0.410 nan 8.280 nan 0.000 0.554 47 S N -0.269 115.495 115.700 0.106 0.000 2.603 47 S HA 0.082 4.552 4.470 0.000 0.000 0.220 47 S C 0.681 175.288 174.600 0.012 0.000 0.967 47 S CA -0.331 57.904 58.200 0.059 0.000 0.920 47 S CB -0.231 63.000 63.200 0.052 0.000 0.773 47 S HN 0.195 nan 8.310 nan 0.000 0.529 48 R N 0.657 121.145 120.500 -0.020 0.000 2.459 48 R HA 0.595 4.935 4.340 0.000 0.000 0.281 48 R C 0.074 176.347 176.300 -0.046 0.000 1.050 48 R CA -0.012 56.064 56.100 -0.040 0.000 1.055 48 R CB 0.962 31.223 30.300 -0.066 0.000 1.045 48 R HN 0.300 nan 8.270 nan 0.000 0.495 49 G N 0.452 109.230 108.800 -0.036 0.000 2.675 49 G HA2 0.472 4.432 3.960 0.000 0.000 0.297 49 G HA3 0.472 4.432 3.960 0.000 0.000 0.297 49 G C -0.183 174.694 174.900 -0.038 0.000 1.399 49 G CA -0.312 44.766 45.100 -0.036 0.000 0.981 49 G HN 0.456 nan 8.290 nan 0.000 0.519 50 V N 2.461 122.347 119.914 -0.047 0.000 3.041 50 V HA 0.235 4.355 4.120 0.000 0.000 0.243 50 V C -0.302 175.763 176.094 -0.048 0.000 1.684 50 V CA 0.267 62.541 62.300 -0.043 0.000 1.063 50 V CB 0.102 31.897 31.823 -0.047 0.000 0.978 50 V HN 0.454 nan 8.190 nan 0.000 0.413 51 L N 1.407 122.592 121.223 -0.063 0.000 2.346 51 L HA 0.702 5.042 4.340 0.000 0.000 0.274 51 L C 0.328 177.160 176.870 -0.063 0.000 1.007 51 L CA 0.592 55.392 54.840 -0.067 0.000 0.818 51 L CB 1.088 43.093 42.059 -0.090 0.000 1.284 51 L HN 0.336 nan 8.230 nan 0.000 0.424 52 D N 1.131 121.503 120.400 -0.047 0.000 2.360 52 D HA 0.217 4.857 4.640 0.000 0.000 0.242 52 D C 1.066 177.342 176.300 -0.039 0.000 1.184 52 D CA -0.120 53.860 54.000 -0.032 0.000 0.930 52 D CB 0.504 41.292 40.800 -0.019 0.000 1.161 52 D HN 0.704 nan 8.370 nan 0.000 0.447 53 L N -0.595 120.620 121.223 -0.013 0.000 2.131 53 L HA -0.091 4.249 4.340 0.000 0.000 0.210 53 L C 2.377 179.256 176.870 0.015 0.000 1.092 53 L CA 1.875 56.720 54.840 0.008 0.000 0.759 53 L CB -0.299 41.799 42.059 0.065 0.000 0.903 53 L HN 0.489 nan 8.230 nan 0.000 0.435 54 K N -0.912 119.495 120.400 0.012 0.000 2.026 54 K HA -0.108 4.212 4.320 0.000 0.000 0.208 54 K C 1.968 178.569 176.600 0.001 0.000 1.048 54 K CA 1.923 58.221 56.287 0.017 0.000 0.929 54 K CB -0.790 31.716 32.500 0.011 0.000 0.713 54 K HN 0.388 nan 8.250 nan 0.000 0.439 55 T N 1.185 115.725 114.554 -0.023 0.000 2.867 55 T HA -0.072 4.278 4.350 0.000 0.000 0.268 55 T C 2.010 176.672 174.700 -0.063 0.000 1.057 55 T CA 1.008 63.084 62.100 -0.039 0.000 1.136 55 T CB -0.011 68.827 68.868 -0.050 0.000 0.874 55 T HN 0.247 nan 8.240 nan 0.000 0.466 56 R N 0.881 121.328 120.500 -0.090 0.000 2.062 56 R HA -0.012 4.328 4.340 0.000 0.000 0.231 56 R C 2.454 178.706 176.300 -0.081 0.000 1.136 56 R CA 0.993 56.998 56.100 -0.158 0.000 0.948 56 R CB -0.149 29.965 30.300 -0.310 0.000 0.845 56 R HN 0.240 nan 8.270 nan 0.000 0.430 57 E N 0.631 120.846 120.200 0.025 0.000 2.396 57 E HA -0.173 4.177 4.350 0.000 0.000 0.200 57 E C 1.704 178.336 176.600 0.054 0.000 1.023 57 E CA 0.822 57.291 56.400 0.115 0.000 0.857 57 E CB 0.057 29.866 29.700 0.182 0.000 0.775 57 E HN 0.153 nan 8.360 nan 0.000 0.525 58 L N -0.416 120.813 121.223 0.010 0.000 2.202 58 L HA 0.013 4.354 4.340 0.000 0.000 0.205 58 L C 2.211 179.062 176.870 -0.032 0.000 1.083 58 L CA 0.850 55.691 54.840 0.000 0.000 0.790 58 L CB -0.346 41.712 42.059 -0.002 0.000 0.942 58 L HN 0.073 nan 8.230 nan 0.000 0.452 59 L N -1.544 119.643 121.223 -0.060 0.000 2.141 59 L HA -0.155 4.185 4.340 0.000 0.000 0.209 59 L C 2.247 179.063 176.870 -0.090 0.000 1.094 59 L CA 1.169 55.962 54.840 -0.079 0.000 0.763 59 L CB -0.882 41.117 42.059 -0.099 0.000 0.908 59 L HN 0.215 nan 8.230 nan 0.000 0.437 60 T N 0.271 114.757 114.554 -0.113 0.000 2.777 60 T HA -0.116 4.234 4.350 0.000 0.000 0.266 60 T C 1.999 176.618 174.700 -0.136 0.000 1.040 60 T CA 1.054 63.051 62.100 -0.172 0.000 1.141 60 T CB -0.178 68.504 68.868 -0.310 0.000 0.868 60 T HN 0.183 nan 8.240 nan 0.000 0.444 61 L N 0.652 121.831 121.223 -0.074 0.000 2.127 61 L HA -0.132 4.208 4.340 0.000 0.000 0.211 61 L C 2.926 179.780 176.870 -0.027 0.000 1.089 61 L CA 1.169 55.995 54.840 -0.024 0.000 0.757 61 L CB -0.551 41.517 42.059 0.015 0.000 0.899 61 L HN 0.264 nan 8.230 nan 0.000 0.434 62 A N -0.288 122.510 122.820 -0.037 0.000 1.897 62 A HA -0.093 4.227 4.320 0.000 0.000 0.215 62 A C 2.534 180.099 177.584 -0.032 0.000 1.181 62 A CA 1.402 53.419 52.037 -0.032 0.000 0.620 62 A CB -0.601 18.372 19.000 -0.045 0.000 0.821 62 A HN 0.384 nan 8.150 nan 0.000 0.443 63 A N 0.121 122.912 122.820 -0.047 0.000 1.883 63 A HA -0.099 4.221 4.320 0.000 0.000 0.217 63 A C 2.081 179.650 177.584 -0.024 0.000 1.186 63 A CA 1.649 53.662 52.037 -0.040 0.000 0.624 63 A CB -0.692 18.275 19.000 -0.056 0.000 0.822 63 A HN 0.494 nan 8.150 nan 0.000 0.444 64 L N -0.881 120.326 121.223 -0.027 0.000 2.376 64 L HA -0.071 4.269 4.340 0.000 0.000 0.219 64 L C 2.476 179.347 176.870 0.001 0.000 1.133 64 L CA 1.215 56.051 54.840 -0.006 0.000 0.816 64 L CB -0.779 41.282 42.059 0.003 0.000 0.933 64 L HN 0.294 nan 8.230 nan 0.000 0.449 65 T N -0.267 114.285 114.554 -0.004 0.000 2.821 65 T HA -0.104 4.246 4.350 0.000 0.000 0.267 65 T C 2.054 176.757 174.700 0.005 0.000 1.046 65 T CA 1.158 63.257 62.100 -0.002 0.000 1.139 65 T CB -0.055 68.808 68.868 -0.007 0.000 0.871 65 T HN 0.084 nan 8.240 nan 0.000 0.454 66 V N 1.717 121.636 119.914 0.008 0.000 2.358 66 V HA -0.045 4.075 4.120 0.000 0.000 0.246 66 V C 2.233 178.337 176.094 0.015 0.000 1.047 66 V CA 1.355 63.665 62.300 0.016 0.000 1.035 66 V CB -0.707 31.126 31.823 0.017 0.000 0.658 66 V HN 0.460 nan 8.190 nan 0.000 0.452 67 L N -0.580 120.650 121.223 0.012 0.000 2.610 67 L HA 0.130 4.470 4.340 0.000 0.000 0.232 67 L C 1.325 178.205 176.870 0.016 0.000 1.149 67 L CA 0.319 55.168 54.840 0.015 0.000 0.872 67 L CB -0.610 41.458 42.059 0.015 0.000 0.992 67 L HN 0.294 nan 8.230 nan 0.000 0.447 68 R N -0.570 119.938 120.500 0.014 0.000 3.741 68 R HA -0.205 4.135 4.340 0.000 0.000 0.292 68 R C 0.582 176.892 176.300 0.017 0.000 1.176 68 R CA 0.492 56.600 56.100 0.014 0.000 0.794 68 R CB -2.114 28.195 30.300 0.014 0.000 1.213 68 R HN 0.395 nan 8.270 nan 0.000 0.494 69 A N 1.229 124.062 122.820 0.022 0.000 3.026 69 A HA 0.090 4.410 4.320 0.000 0.000 0.272 69 A C 1.106 178.711 177.584 0.035 0.000 1.782 69 A CA -0.223 51.833 52.037 0.031 0.000 1.451 69 A CB -0.019 19.005 19.000 0.039 0.000 1.081 69 A HN 0.204 nan 8.150 nan 0.000 0.611 70 D N 1.076 121.491 120.400 0.025 0.000 2.158 70 D HA -0.185 4.455 4.640 0.000 0.000 0.197 70 D C 0.863 177.180 176.300 0.028 0.000 0.995 70 D CA 1.646 55.658 54.000 0.020 0.000 0.846 70 D CB 0.070 40.876 40.800 0.010 0.000 0.941 70 D HN 0.581 nan 8.370 nan 0.000 0.456 71 D N 0.836 121.256 120.400 0.033 0.000 2.084 71 D HA -0.138 4.502 4.640 0.000 0.000 0.194 71 D C 2.099 178.433 176.300 0.055 0.000 0.990 71 D CA 0.978 55.000 54.000 0.036 0.000 0.826 71 D CB -0.259 40.561 40.800 0.034 0.000 0.971 71 D HN 0.177 nan 8.370 nan 0.000 0.453 72 Q N 0.334 120.182 119.800 0.081 0.000 2.364 72 Q HA 0.017 4.357 4.340 0.000 0.000 0.207 72 Q C 2.126 178.240 176.000 0.191 0.000 0.970 72 Q CA 0.179 56.069 55.803 0.145 0.000 0.888 72 Q CB -0.184 28.648 28.738 0.158 0.000 0.951 72 Q HN 0.286 nan 8.270 nan 0.000 0.469 73 L N -0.100 121.191 121.223 0.113 0.000 2.131 73 L HA -0.107 4.233 4.340 0.000 0.000 0.206 73 L C 1.664 178.586 176.870 0.087 0.000 1.087 73 L CA 1.252 56.150 54.840 0.098 0.000 0.767 73 L CB 0.061 42.145 42.059 0.042 0.000 0.917 73 L HN 0.043 nan 8.230 nan 0.000 0.441 74 K N -0.910 119.522 120.400 0.053 0.000 2.097 74 K HA -0.072 4.248 4.320 0.000 0.000 0.205 74 K C 2.116 178.741 176.600 0.041 0.000 1.050 74 K CA 1.413 57.720 56.287 0.033 0.000 0.938 74 K CB -0.088 32.422 32.500 0.016 0.000 0.718 74 K HN 0.235 nan 8.250 nan 0.000 0.442 75 S N 0.178 115.896 115.700 0.030 0.000 2.402 75 S HA -0.104 4.366 4.470 0.000 0.000 0.229 75 S C 1.621 176.164 174.600 -0.096 0.000 1.021 75 S CA 0.856 59.030 58.200 -0.042 0.000 0.974 75 S CB -0.200 62.951 63.200 -0.083 0.000 0.800 75 S HN 0.335 nan 8.310 nan 0.000 0.484 76 H N -0.085 119.028 119.070 0.072 0.000 2.512 76 H HA 0.200 4.756 4.556 0.000 0.000 0.279 76 H C 2.107 177.487 175.328 0.086 0.000 0.999 76 H CA 0.553 56.654 56.048 0.089 0.000 1.283 76 H CB -0.016 29.799 29.762 0.090 0.000 1.421 76 H HN 0.207 nan 8.280 nan 0.000 0.554 77 V N 1.304 121.316 119.914 0.163 0.000 2.307 77 V HA -0.241 3.879 4.120 0.000 0.000 0.245 77 V C 2.476 178.658 176.094 0.148 0.000 1.045 77 V CA 1.551 63.941 62.300 0.149 0.000 1.024 77 V CB -0.243 31.643 31.823 0.106 0.000 0.651 77 V HN 0.385 nan 8.190 nan 0.000 0.449 78 R N 0.275 120.839 120.500 0.106 0.000 2.091 78 R HA -0.131 4.209 4.340 0.000 0.000 0.238 78 R C 2.461 178.802 176.300 0.069 0.000 1.136 78 R CA 1.555 57.703 56.100 0.081 0.000 0.959 78 R CB -1.010 29.316 30.300 0.043 0.000 0.856 78 R HN 0.580 nan 8.270 nan 0.000 0.437 79 G N 1.116 109.952 108.800 0.061 0.000 2.440 79 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 79 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 79 G C 1.599 176.574 174.900 0.125 0.000 1.154 79 G CA 0.874 46.023 45.100 0.081 0.000 0.767 79 G HN 0.426 nan 8.290 nan 0.000 0.552 80 A N 0.450 123.357 122.820 0.145 0.000 1.897 80 A HA 0.188 4.508 4.320 0.000 0.000 0.215 80 A C 2.429 180.069 177.584 0.094 0.000 1.181 80 A CA 1.083 53.197 52.037 0.128 0.000 0.620 80 A CB -0.375 18.705 19.000 0.134 0.000 0.821 80 A HN 0.336 nan 8.150 nan 0.000 0.443 81 L N -0.133 121.146 121.223 0.094 0.000 2.079 81 L HA -0.227 4.113 4.340 0.000 0.000 0.210 81 L C 2.199 179.091 176.870 0.038 0.000 1.081 81 L CA 1.322 56.197 54.840 0.059 0.000 0.752 81 L CB -0.653 41.441 42.059 0.058 0.000 0.896 81 L HN 0.340 nan 8.230 nan 0.000 0.433 82 N N 0.175 118.902 118.700 0.045 0.000 2.223 82 N HA -0.138 4.602 4.740 0.000 0.000 0.185 82 N C 1.815 177.346 175.510 0.034 0.000 1.016 82 N CA 1.415 54.484 53.050 0.032 0.000 0.863 82 N CB -0.292 38.213 38.487 0.031 0.000 0.983 82 N HN 0.321 nan 8.380 nan 0.000 0.429 83 A N -0.851 121.999 122.820 0.051 0.000 1.968 83 A HA 0.298 4.618 4.320 0.000 0.000 0.217 83 A C 1.754 179.357 177.584 0.032 0.000 1.169 83 A CA 1.817 53.884 52.037 0.049 0.000 0.638 83 A CB -0.222 18.819 19.000 0.070 0.000 0.812 83 A HN 0.390 nan 8.150 nan 0.000 0.446 84 G N -2.803 106.014 108.800 0.027 0.000 3.110 84 G HA2 -0.129 3.831 3.960 0.000 0.000 0.205 84 G HA3 -0.129 3.831 3.960 0.000 0.000 0.205 84 G C 0.271 175.179 174.900 0.014 0.000 1.019 84 G CA -0.179 44.930 45.100 0.015 0.000 0.826 84 G HN 0.550 nan 8.290 nan 0.000 0.481 85 C N 3.129 122.445 119.300 0.027 0.000 2.494 85 C HA 0.469 4.929 4.460 0.000 0.000 0.399 85 C C 1.639 176.639 174.990 0.017 0.000 1.388 85 C CA 0.705 59.741 59.018 0.030 0.000 1.657 85 C CB -0.287 27.485 27.740 0.054 0.000 2.585 85 C HN 0.982 nan 8.230 nan 0.000 0.601 86 S N 2.633 118.339 115.700 0.010 0.000 2.616 86 S HA 0.303 4.773 4.470 0.000 0.000 0.277 86 S C 0.661 175.259 174.600 -0.003 0.000 1.234 86 S CA -0.791 57.399 58.200 -0.017 0.000 1.028 86 S CB 0.907 64.097 63.200 -0.017 0.000 0.988 86 S HN 0.741 nan 8.310 nan 0.000 0.522 87 K N 1.096 121.439 120.400 -0.096 0.000 2.218 87 K HA -0.155 4.165 4.320 0.000 0.000 0.205 87 K C 2.177 178.849 176.600 0.119 0.000 1.046 87 K CA 1.930 58.164 56.287 -0.090 0.000 0.933 87 K CB -0.955 31.192 32.500 -0.588 0.000 0.728 87 K HN 0.887 nan 8.250 nan 0.000 0.454 88 D N 1.304 121.730 120.400 0.043 0.000 2.123 88 D HA -0.146 4.494 4.640 0.000 0.000 0.200 88 D C 1.767 178.106 176.300 0.064 0.000 0.976 88 D CA 1.106 55.141 54.000 0.058 0.000 0.831 88 D CB -0.299 40.516 40.800 0.024 0.000 0.974 88 D HN 0.399 nan 8.370 nan 0.000 0.469 89 E N -0.371 119.861 120.200 0.053 0.000 2.077 89 E HA -0.087 4.263 4.350 0.000 0.000 0.193 89 E C 2.298 178.939 176.600 0.068 0.000 0.989 89 E CA 0.660 57.089 56.400 0.048 0.000 0.800 89 E CB 0.010 29.732 29.700 0.036 0.000 0.746 89 E HN 0.421 nan 8.360 nan 0.000 0.452 90 I N 1.040 121.676 120.570 0.111 0.000 2.127 90 I HA -0.260 3.910 4.170 0.000 0.000 0.241 90 I C 2.393 178.568 176.117 0.096 0.000 1.075 90 I CA 1.407 62.786 61.300 0.130 0.000 1.334 90 I CB -0.916 37.230 38.000 0.242 0.000 1.040 90 I HN 0.138 nan 8.210 nan 0.000 0.405 91 I N 0.358 121.004 120.570 0.127 0.000 2.454 91 I HA -0.258 3.912 4.170 0.000 0.000 0.254 91 I C 2.461 178.598 176.117 0.033 0.000 1.156 91 I CA 0.924 62.264 61.300 0.068 0.000 1.433 91 I CB -0.219 37.843 38.000 0.103 0.000 1.082 91 I HN 0.177 nan 8.210 nan 0.000 0.432 92 E N 0.739 120.963 120.200 0.041 0.000 2.017 92 E HA -0.129 4.221 4.350 0.000 0.000 0.193 92 E C 1.169 177.777 176.600 0.013 0.000 0.997 92 E CA 1.195 57.609 56.400 0.023 0.000 0.804 92 E CB -0.429 29.286 29.700 0.026 0.000 0.757 92 E HN 0.318 nan 8.360 nan 0.000 0.448 99 V N -0.586 119.267 119.914 -0.101 0.000 2.446 99 V HA -0.069 4.051 4.120 0.000 0.000 0.244 99 V C 2.127 178.018 176.094 -0.339 0.000 1.039 99 V CA 2.106 64.264 62.300 -0.236 0.000 1.045 99 V CB -0.773 30.779 31.823 -0.451 0.000 0.681 99 V HN 0.621 nan 8.190 nan 0.000 0.459 100 Y N 0.048 120.359 120.300 0.018 0.000 2.389 100 Y HA 0.327 4.877 4.550 0.000 0.000 0.292 100 Y C 2.289 178.200 175.900 0.019 0.000 1.117 100 Y CA 0.989 59.098 58.100 0.016 0.000 1.195 100 Y CB -0.262 38.200 38.460 0.003 0.000 1.076 100 Y HN 0.176 nan 8.280 nan 0.000 0.548 101 A N -0.456 122.450 122.820 0.143 0.000 2.288 101 A HA 0.581 4.901 4.320 0.000 0.000 0.216 101 A C 1.098 178.726 177.584 0.074 0.000 1.199 101 A CA 0.658 52.750 52.037 0.092 0.000 0.891 101 A CB -0.315 18.728 19.000 0.071 0.000 0.923 101 A HN 0.428 nan 8.150 nan 0.000 0.500 102 G N -2.096 106.754 108.800 0.083 0.000 2.587 102 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 102 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 102 G C -0.033 174.962 174.900 0.157 0.000 1.236 102 G CA -0.321 44.864 45.100 0.143 0.000 0.820 102 G HN 0.165 nan 8.290 nan 0.000 0.645 103 F N 1.140 121.085 119.950 -0.007 0.000 2.171 103 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 103 F C 0.508 176.307 175.800 -0.002 0.000 1.090 103 F CA 2.158 60.155 58.000 -0.005 0.000 1.293 103 F CB -1.001 37.993 39.000 -0.009 0.000 1.013 103 F HN 0.358 nan 8.300 nan 0.000 0.486 104 P HA -0.086 nan 4.420 nan 0.000 0.219 104 P C 1.449 178.773 177.300 0.040 0.000 1.150 104 P CA 1.749 64.901 63.100 0.087 0.000 0.814 104 P CB -0.118 31.626 31.700 0.072 0.000 0.787 105 A N 0.316 123.156 122.820 0.033 0.000 1.855 105 A HA -0.071 4.249 4.320 0.000 0.000 0.215 105 A C 2.321 179.894 177.584 -0.018 0.000 1.191 105 A CA 2.033 54.077 52.037 0.010 0.000 0.613 105 A CB -1.625 17.386 19.000 0.017 0.000 0.829 105 A HN 0.168 nan 8.150 nan 0.000 0.442 106 A N 0.322 123.111 122.820 -0.051 0.000 1.865 106 A HA -0.135 4.185 4.320 0.000 0.000 0.217 106 A C 2.038 179.573 177.584 -0.080 0.000 1.191 106 A CA 1.819 53.798 52.037 -0.097 0.000 0.623 106 A CB -0.677 18.198 19.000 -0.209 0.000 0.826 106 A HN 0.429 nan 8.150 nan 0.000 0.444 107 I N 0.666 121.198 120.570 -0.063 0.000 2.151 107 I HA -0.301 3.869 4.170 0.000 0.000 0.243 107 I C 2.375 178.475 176.117 -0.029 0.000 1.080 107 I CA 1.885 63.164 61.300 -0.034 0.000 1.339 107 I CB -1.825 36.181 38.000 0.010 0.000 1.039 107 I HN 0.550 nan 8.210 nan 0.000 0.409 108 N N 0.870 119.559 118.700 -0.018 0.000 2.094 108 N HA -0.192 4.548 4.740 0.000 0.000 0.191 108 N C 1.816 177.306 175.510 -0.034 0.000 1.023 108 N CA 1.811 54.851 53.050 -0.017 0.000 0.857 108 N CB 0.196 38.680 38.487 -0.005 0.000 1.013 108 N HN 0.382 nan 8.380 nan 0.000 0.426 109 A N 0.389 123.185 122.820 -0.041 0.000 1.968 109 A HA 0.009 4.329 4.320 0.000 0.000 0.217 109 A C 2.382 179.910 177.584 -0.093 0.000 1.169 109 A CA 0.688 52.691 52.037 -0.056 0.000 0.638 109 A CB -0.387 18.586 19.000 -0.045 0.000 0.812 109 A HN 0.195 nan 8.150 nan 0.000 0.446 110 V N -0.027 119.834 119.914 -0.089 0.000 2.358 110 V HA -0.213 3.907 4.120 0.000 0.000 0.246 110 V C 2.486 178.505 176.094 -0.126 0.000 1.047 110 V CA 1.873 64.105 62.300 -0.113 0.000 1.035 110 V CB -0.639 31.137 31.823 -0.078 0.000 0.658 110 V HN 0.570 nan 8.190 nan 0.000 0.452 111 L N -0.157 121.016 121.223 -0.083 0.000 2.201 111 L HA -0.086 4.254 4.340 0.000 0.000 0.212 111 L C 2.562 179.380 176.870 -0.087 0.000 1.105 111 L CA 1.216 56.014 54.840 -0.069 0.000 0.775 111 L CB -0.623 41.414 42.059 -0.037 0.000 0.913 111 L HN 0.345 nan 8.230 nan 0.000 0.440 112 A N -0.065 122.698 122.820 -0.096 0.000 1.854 112 A HA -0.056 4.264 4.320 0.000 0.000 0.214 112 A C 2.528 180.019 177.584 -0.155 0.000 1.192 112 A CA 1.339 53.321 52.037 -0.091 0.000 0.611 112 A CB -0.729 18.234 19.000 -0.063 0.000 0.832 112 A HN 0.329 nan 8.150 nan 0.000 0.442 113 A N -0.166 122.503 122.820 -0.252 0.000 1.972 113 A HA -0.178 4.142 4.320 0.000 0.000 0.219 113 A C 2.110 179.261 177.584 -0.722 0.000 1.169 113 A CA 1.983 53.724 52.037 -0.493 0.000 0.635 113 A CB -0.478 18.155 19.000 -0.611 0.000 0.810 113 A HN 0.545 nan 8.150 nan 0.000 0.446 114 K N -0.496 119.625 120.400 -0.465 0.000 2.152 114 K HA -0.193 4.127 4.320 0.000 0.000 0.206 114 K C 1.691 178.238 176.600 -0.090 0.000 1.048 114 K CA 1.512 57.643 56.287 -0.260 0.000 0.933 114 K CB -0.061 32.371 32.500 -0.112 0.000 0.721 114 K HN 0.413 nan 8.250 nan 0.000 0.447 115 E N 0.422 120.569 120.200 -0.089 0.000 2.028 115 E HA -0.149 4.201 4.350 0.000 0.000 0.191 115 E C 2.014 178.630 176.600 0.026 0.000 0.988 115 E CA 1.036 57.426 56.400 -0.017 0.000 0.799 115 E CB -0.642 29.045 29.700 -0.022 0.000 0.755 115 E HN 0.200 nan 8.360 nan 0.000 0.447 116 V N 0.765 120.686 119.914 0.010 0.000 2.594 116 V HA -0.188 3.932 4.120 0.000 0.000 0.253 116 V C 1.810 178.050 176.094 0.243 0.000 1.069 116 V CA 1.264 63.620 62.300 0.093 0.000 1.082 116 V CB -0.518 31.352 31.823 0.078 0.000 0.680 116 V HN 0.049 nan 8.190 nan 0.000 0.469 117 F N 1.314 121.271 119.950 0.012 0.000 2.451 117 F HA 0.050 4.577 4.527 0.000 0.000 0.299 117 F C 1.757 177.562 175.800 0.008 0.000 1.101 117 F CA 1.352 59.358 58.000 0.010 0.000 1.436 117 F CB -1.022 37.984 39.000 0.010 0.000 1.074 117 F HN 0.252 nan 8.300 nan 0.000 0.553 118 T N -0.216 114.457 114.554 0.198 0.000 3.316 118 T HA 0.158 4.508 4.350 0.000 0.000 0.253 118 T C 0.311 175.054 174.700 0.073 0.000 0.995 118 T CA -0.187 61.978 62.100 0.109 0.000 1.031 118 T CB -0.290 68.630 68.868 0.086 0.000 1.125 118 T HN 0.141 nan 8.240 nan 0.000 0.539 119 E N 2.481 122.722 120.200 0.069 0.000 2.989 119 E HA 0.383 4.733 4.350 0.000 0.000 0.224 119 E C -0.087 176.532 176.600 0.032 0.000 1.175 119 E CA -0.344 56.084 56.400 0.047 0.000 1.300 119 E CB 0.243 29.972 29.700 0.048 0.000 1.422 119 E HN 0.536 nan 8.360 nan 0.000 0.439 120 N N 0.000 118.717 118.700 0.029 0.000 1.763 120 N HA 0.000 4.740 4.740 0.000 0.000 0.220 120 N CA 0.000 53.062 53.050 0.019 0.000 0.885 120 N CB 0.000 38.495 38.487 0.014 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667