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 1b2u_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITASEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 1 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 2 Q N 0.721 120.478 119.800 -0.071 0.000 2.295 2 Q HA 0.540 4.876 4.340 -0.006 0.000 0.259 2 Q C -0.770 175.165 176.000 -0.109 0.000 0.976 2 Q CA -0.283 55.473 55.803 -0.079 0.000 0.923 2 Q CB 1.646 30.340 28.738 -0.074 0.000 1.185 2 Q HN 0.478 nan 8.270 nan 0.000 0.410 3 V N 4.703 124.552 119.914 -0.108 0.000 2.709 3 V HA 0.515 4.631 4.120 -0.006 0.000 0.308 3 V C -0.552 175.467 176.094 -0.124 0.000 1.062 3 V CA -0.650 61.566 62.300 -0.139 0.000 0.901 3 V CB 2.060 33.806 31.823 -0.128 0.000 1.003 3 V HN 0.663 nan 8.190 nan 0.000 0.425 4 I N 5.089 125.570 120.570 -0.149 0.000 2.468 4 I HA 0.446 4.612 4.170 -0.006 0.000 0.284 4 I C -0.202 175.883 176.117 -0.053 0.000 1.038 4 I CA -0.213 61.031 61.300 -0.094 0.000 1.083 4 I CB 1.845 39.770 38.000 -0.126 0.000 1.223 4 I HN 0.803 nan 8.210 nan 0.000 0.443 5 N N 3.218 121.897 118.700 -0.034 0.000 2.142 5 N HA 0.024 4.761 4.740 -0.006 0.000 0.233 5 N C -0.101 175.387 175.510 -0.037 0.000 1.335 5 N CA -0.283 52.764 53.050 -0.005 0.000 0.837 5 N CB 0.419 38.848 38.487 -0.096 0.000 1.238 5 N HN 0.509 nan 8.380 nan 0.000 0.501 6 T N -2.983 111.552 114.554 -0.032 0.000 2.912 6 T HA 0.454 4.801 4.350 -0.006 0.000 0.280 6 T C 0.934 175.617 174.700 -0.029 0.000 0.989 6 T CA -0.551 61.506 62.100 -0.073 0.000 0.995 6 T CB 0.523 69.393 68.868 0.003 0.000 1.077 6 T HN -0.140 nan 8.240 nan 0.000 0.531 7 F N 0.630 120.622 119.950 0.070 0.000 2.102 7 F HA 0.004 4.529 4.527 -0.004 0.000 0.298 7 F C 2.407 178.248 175.800 0.068 0.000 1.105 7 F CA 1.372 59.414 58.000 0.070 0.000 1.239 7 F CB -0.553 38.481 39.000 0.056 0.000 0.991 7 F HN 0.567 nan 8.300 nan 0.000 0.474 8 D N -0.436 120.109 120.400 0.242 0.000 2.149 8 D HA -0.075 4.562 4.640 -0.006 0.000 0.201 8 D C 2.508 178.889 176.300 0.135 0.000 0.972 8 D CA 1.352 55.446 54.000 0.157 0.000 0.835 8 D CB -0.760 40.109 40.800 0.116 0.000 0.966 8 D HN 0.351 nan 8.370 nan 0.000 0.476 9 G N 0.764 109.638 108.800 0.123 0.000 2.402 9 G HA2 -0.164 3.792 3.960 -0.006 0.000 0.216 9 G HA3 -0.164 3.792 3.960 -0.006 0.000 0.216 9 G C 1.820 176.815 174.900 0.159 0.000 1.162 9 G CA 0.531 45.705 45.100 0.124 0.000 0.777 9 G HN 0.226 nan 8.290 nan 0.000 0.539 10 V N 1.159 121.157 119.914 0.141 0.000 2.535 10 V HA 0.065 4.182 4.120 -0.006 0.000 0.246 10 V C 3.217 179.400 176.094 0.147 0.000 1.045 10 V CA 1.502 63.884 62.300 0.136 0.000 1.058 10 V CB -0.453 31.421 31.823 0.085 0.000 0.689 10 V HN 0.445 nan 8.190 nan 0.000 0.461 11 A N 0.476 123.392 122.820 0.159 0.000 1.883 11 A HA -0.270 4.047 4.320 -0.006 0.000 0.217 11 A C 1.969 179.623 177.584 0.117 0.000 1.186 11 A CA 2.251 54.378 52.037 0.150 0.000 0.624 11 A CB -0.692 18.403 19.000 0.158 0.000 0.822 11 A HN 0.513 nan 8.150 nan 0.000 0.444 12 D N -1.882 118.587 120.400 0.115 0.000 2.117 12 D HA -0.142 4.495 4.640 -0.006 0.000 0.197 12 D C 1.684 178.019 176.300 0.059 0.000 0.987 12 D CA 1.388 55.428 54.000 0.067 0.000 0.829 12 D CB -0.452 40.393 40.800 0.075 0.000 0.961 12 D HN 0.600 nan 8.370 nan 0.000 0.460 13 Y N 1.122 121.454 120.300 0.054 0.000 2.145 13 Y HA -0.152 4.395 4.550 -0.004 0.000 0.286 13 Y C 2.282 178.206 175.900 0.041 0.000 1.145 13 Y CA 1.259 59.444 58.100 0.142 0.000 1.148 13 Y CB -0.321 38.230 38.460 0.152 0.000 0.981 13 Y HN -0.093 nan 8.280 nan 0.000 0.507 14 L N -0.204 121.112 121.223 0.156 0.000 2.013 14 L HA -0.329 4.007 4.340 -0.006 0.000 0.212 14 L C 2.506 179.238 176.870 -0.229 0.000 1.073 14 L CA 1.826 56.650 54.840 -0.026 0.000 0.753 14 L CB -0.579 41.488 42.059 0.014 0.000 0.890 14 L HN 0.332 nan 8.230 nan 0.000 0.432 15 Q N -1.203 118.518 119.800 -0.131 0.000 2.172 15 Q HA -0.125 4.211 4.340 -0.006 0.000 0.200 15 Q C 2.146 177.905 176.000 -0.401 0.000 0.964 15 Q CA 1.765 57.458 55.803 -0.184 0.000 0.855 15 Q CB 0.031 28.739 28.738 -0.049 0.000 0.918 15 Q HN 0.539 nan 8.270 nan 0.000 0.444 16 T N -0.243 114.000 114.554 -0.518 0.000 2.770 16 T HA -0.090 4.256 4.350 -0.006 0.000 0.258 16 T C 1.081 175.137 174.700 -1.075 0.000 1.039 16 T CA 1.122 62.709 62.100 -0.856 0.000 1.143 16 T CB -0.189 68.035 68.868 -1.073 0.000 0.866 16 T HN 0.305 nan 8.240 nan 0.000 0.428 17 Y N -0.261 119.696 120.300 -0.572 0.000 2.462 17 Y HA 0.332 4.879 4.550 -0.006 0.000 0.261 17 Y C 0.730 176.398 175.900 -0.385 0.000 1.146 17 Y CA -0.605 57.182 58.100 -0.521 0.000 1.283 17 Y CB -0.567 37.504 38.460 -0.647 0.000 1.090 17 Y HN 0.401 nan 8.280 nan 0.000 0.526 18 H N 0.676 119.398 119.070 -0.580 0.000 2.839 18 H HA -0.177 4.375 4.556 -0.007 0.000 0.298 18 H C -0.246 174.976 175.328 -0.177 0.000 1.224 18 H CA 0.642 56.163 56.048 -0.878 0.000 1.144 18 H CB -1.261 28.108 29.762 -0.655 0.000 1.372 18 H HN 0.468 nan 8.280 nan 0.000 0.408 19 K N -0.801 119.646 120.400 0.079 0.000 2.642 19 K HA 0.469 4.785 4.320 -0.006 0.000 0.290 19 K C -1.210 175.533 176.600 0.239 0.000 1.006 19 K CA -1.046 55.387 56.287 0.243 0.000 0.869 19 K CB 1.530 34.174 32.500 0.241 0.000 1.499 19 K HN -0.001 nan 8.250 nan 0.000 0.403 20 L N 1.509 122.819 121.223 0.144 0.000 2.453 20 L HA 0.376 4.713 4.340 -0.006 0.000 0.261 20 L C -1.977 174.934 176.870 0.067 0.000 1.179 20 L CA -1.950 52.907 54.840 0.029 0.000 0.813 20 L CB 0.632 42.642 42.059 -0.081 0.000 1.110 20 L HN 0.562 nan 8.230 nan 0.000 0.466 21 P HA -0.002 nan 4.420 nan 0.000 0.269 21 P C -0.454 176.802 177.300 -0.072 0.000 1.217 21 P CA -0.152 62.645 63.100 -0.505 0.000 0.783 21 P CB 0.465 31.813 31.700 -0.586 0.000 0.898 22 D N 0.108 120.451 120.400 -0.095 0.000 2.378 22 D HA -0.107 4.530 4.640 -0.006 0.000 0.222 22 D C 1.175 177.436 176.300 -0.064 0.000 0.980 22 D CA 0.731 54.711 54.000 -0.034 0.000 0.907 22 D CB -0.543 40.232 40.800 -0.041 0.000 0.899 22 D HN 0.459 nan 8.370 nan 0.000 0.527 23 N N -0.145 118.470 118.700 -0.142 0.000 2.370 23 N HA -0.130 4.606 4.740 -0.006 0.000 0.198 23 N C -0.505 174.787 175.510 -0.364 0.000 1.156 23 N CA -0.037 52.865 53.050 -0.246 0.000 0.839 23 N CB -0.068 38.233 38.487 -0.310 0.000 0.989 23 N HN 0.116 nan 8.380 nan 0.000 0.468 24 Y N 1.330 121.588 120.300 -0.070 0.000 2.377 24 Y HA 0.538 5.086 4.550 -0.003 0.000 0.339 24 Y C 0.509 176.384 175.900 -0.041 0.000 1.011 24 Y CA -1.084 56.985 58.100 -0.052 0.000 1.093 24 Y CB 1.499 39.945 38.460 -0.023 0.000 1.201 24 Y HN -0.009 nan 8.280 nan 0.000 0.455 25 I N -0.690 119.934 120.570 0.090 0.000 2.828 25 I HA 0.683 4.849 4.170 -0.006 0.000 0.302 25 I C -0.164 175.974 176.117 0.035 0.000 1.101 25 I CA -1.169 60.154 61.300 0.039 0.000 1.031 25 I CB 2.202 40.187 38.000 -0.026 0.000 1.231 25 I HN 0.547 nan 8.210 nan 0.000 0.427 26 T N 1.094 115.679 114.554 0.051 0.000 2.813 26 T HA 0.404 4.751 4.350 -0.006 0.000 0.297 26 T C 1.289 176.012 174.700 0.038 0.000 1.036 26 T CA -0.003 62.134 62.100 0.062 0.000 1.044 26 T CB 1.421 70.338 68.868 0.081 0.000 0.993 26 T HN 0.873 nan 8.240 nan 0.000 0.535 27 A N 1.154 124.028 122.820 0.090 0.000 1.940 27 A HA -0.081 4.235 4.320 -0.006 0.000 0.219 27 A C 2.652 180.374 177.584 0.231 0.000 1.176 27 A CA 2.194 54.351 52.037 0.199 0.000 0.631 27 A CB -1.392 17.806 19.000 0.329 0.000 0.814 27 A HN 1.130 nan 8.150 nan 0.000 0.446 28 S N -0.350 115.442 115.700 0.152 0.000 2.414 28 S HA -0.103 4.363 4.470 -0.006 0.000 0.227 28 S C 1.610 176.275 174.600 0.108 0.000 1.022 28 S CA 1.103 59.382 58.200 0.131 0.000 0.958 28 S CB -0.400 62.857 63.200 0.095 0.000 0.797 28 S HN 0.657 nan 8.310 nan 0.000 0.493 29 E N 1.668 121.917 120.200 0.082 0.000 2.110 29 E HA -0.021 4.325 4.350 -0.006 0.000 0.193 29 E C 2.422 179.059 176.600 0.062 0.000 0.988 29 E CA 1.105 57.541 56.400 0.059 0.000 0.804 29 E CB -0.407 29.317 29.700 0.039 0.000 0.745 29 E HN 0.726 nan 8.360 nan 0.000 0.458 30 A N 1.308 124.163 122.820 0.059 0.000 1.873 30 A HA -0.240 4.076 4.320 -0.006 0.000 0.215 30 A C 2.097 179.828 177.584 0.245 0.000 1.186 30 A CA 1.365 53.431 52.037 0.049 0.000 0.616 30 A CB -0.434 18.442 19.000 -0.205 0.000 0.823 30 A HN 0.142 nan 8.150 nan 0.000 0.442 31 Q N -0.556 119.443 119.800 0.332 0.000 2.061 31 Q HA -0.129 4.207 4.340 -0.006 0.000 0.204 31 Q C 2.379 178.473 176.000 0.156 0.000 0.984 31 Q CA 1.529 57.496 55.803 0.273 0.000 0.846 31 Q CB -0.430 28.435 28.738 0.212 0.000 0.902 31 Q HN 0.677 nan 8.270 nan 0.000 0.421 32 A N 0.643 123.534 122.820 0.118 0.000 2.024 32 A HA -0.155 4.161 4.320 -0.006 0.000 0.220 32 A C 1.945 179.573 177.584 0.074 0.000 1.164 32 A CA 1.103 53.188 52.037 0.080 0.000 0.643 32 A CB -0.541 18.497 19.000 0.064 0.000 0.806 32 A HN 0.318 nan 8.150 nan 0.000 0.451 33 L N -2.107 119.167 121.223 0.085 0.000 2.395 33 L HA 0.133 4.469 4.340 -0.006 0.000 0.218 33 L C 1.767 178.688 176.870 0.086 0.000 1.130 33 L CA 0.761 55.644 54.840 0.071 0.000 0.826 33 L CB -0.022 42.070 42.059 0.056 0.000 0.941 33 L HN 0.611 nan 8.230 nan 0.000 0.451 34 G N -2.183 106.689 108.800 0.120 0.000 2.273 34 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.162 34 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.162 34 G C -0.226 174.779 174.900 0.175 0.000 1.006 34 G CA -0.550 44.617 45.100 0.112 0.000 0.704 34 G HN 0.147 nan 8.290 nan 0.000 0.487 35 W N 1.748 123.051 121.300 0.005 0.000 2.223 35 W HA 0.484 5.137 4.660 -0.012 0.000 0.334 35 W C -0.187 176.337 176.519 0.008 0.000 1.334 35 W CA -0.108 57.238 57.345 0.001 0.000 1.246 35 W CB 0.856 30.315 29.460 -0.001 0.000 1.184 35 W HN 0.306 nan 8.180 nan 0.000 0.563 36 V N 8.689 128.455 119.914 -0.246 0.000 2.398 36 V HA 0.282 4.398 4.120 -0.006 0.000 0.282 36 V C 0.995 176.728 176.094 -0.602 0.000 1.014 36 V CA -0.263 61.810 62.300 -0.378 0.000 0.838 36 V CB 0.297 32.035 31.823 -0.142 0.000 1.018 36 V HN 0.858 nan 8.190 nan 0.000 0.432 37 A N 3.751 125.951 122.820 -1.034 0.000 1.927 37 A HA -0.182 4.135 4.320 -0.006 0.000 0.220 37 A C 2.255 179.769 177.584 -0.116 0.000 1.185 37 A CA 2.628 54.224 52.037 -0.735 0.000 0.639 37 A CB -0.351 18.209 19.000 -0.734 0.000 0.820 37 A HN 1.032 nan 8.150 nan 0.000 0.451 38 S N -0.515 115.145 115.700 -0.066 0.000 2.481 38 S HA -0.047 4.419 4.470 -0.006 0.000 0.231 38 S C 1.565 176.314 174.600 0.248 0.000 0.996 38 S CA 1.174 59.455 58.200 0.135 0.000 0.942 38 S CB -0.179 63.045 63.200 0.039 0.000 0.768 38 S HN 0.660 nan 8.310 nan 0.000 0.520 39 K N 1.020 121.474 120.400 0.089 0.000 2.305 39 K HA 0.208 4.524 4.320 -0.006 0.000 0.199 39 K C 1.173 177.717 176.600 -0.094 0.000 1.047 39 K CA 0.365 56.696 56.287 0.072 0.000 0.976 39 K CB -0.411 32.098 32.500 0.014 0.000 0.765 39 K HN 0.490 nan 8.250 nan 0.000 0.474 40 G N 3.473 112.130 108.800 -0.238 0.000 2.295 40 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.287 40 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.287 40 G C -0.001 174.758 174.900 -0.234 0.000 1.055 40 G CA 0.592 45.307 45.100 -0.642 0.000 0.922 40 G HN 0.504 nan 8.290 nan 0.000 0.503 41 N N -0.472 118.247 118.700 0.031 0.000 2.273 41 N HA 0.210 4.946 4.740 -0.006 0.000 0.231 41 N C 1.615 177.234 175.510 0.181 0.000 1.134 41 N CA 0.053 53.154 53.050 0.084 0.000 0.856 41 N CB 0.244 38.773 38.487 0.071 0.000 1.068 41 N HN 0.392 nan 8.380 nan 0.000 0.510 42 L N 1.243 122.605 121.223 0.232 0.000 2.012 42 L HA 0.002 4.338 4.340 -0.006 0.000 0.210 42 L C 2.225 179.103 176.870 0.013 0.000 1.073 42 L CA 2.017 56.863 54.840 0.011 0.000 0.748 42 L CB -1.015 40.885 42.059 -0.264 0.000 0.891 42 L HN 0.296 nan 8.230 nan 0.000 0.431 43 A N -1.187 121.668 122.820 0.059 0.000 2.070 43 A HA -0.194 4.122 4.320 -0.006 0.000 0.220 43 A C 1.867 179.450 177.584 -0.001 0.000 1.159 43 A CA 1.767 53.812 52.037 0.013 0.000 0.656 43 A CB -0.693 18.294 19.000 -0.022 0.000 0.800 43 A HN 0.586 nan 8.150 nan 0.000 0.453 44 D N -0.563 119.846 120.400 0.016 0.000 2.234 44 D HA -0.055 4.581 4.640 -0.006 0.000 0.205 44 D C 2.055 178.368 176.300 0.021 0.000 0.962 44 D CA 1.669 55.678 54.000 0.016 0.000 0.855 44 D CB -0.085 40.730 40.800 0.025 0.000 0.951 44 D HN 0.503 nan 8.370 nan 0.000 0.500 45 V N -2.256 117.679 119.914 0.034 0.000 3.307 45 V HA 0.518 4.634 4.120 -0.006 0.000 0.253 45 V C 0.882 176.978 176.094 0.004 0.000 1.149 45 V CA 0.566 62.887 62.300 0.035 0.000 1.112 45 V CB 0.066 31.936 31.823 0.079 0.000 0.777 45 V HN 0.056 nan 8.190 nan 0.000 0.464 46 A N 1.814 124.621 122.820 -0.022 0.000 3.300 46 A HA 0.670 4.986 4.320 -0.006 0.000 0.300 46 A C -2.980 174.573 177.584 -0.051 0.000 1.099 46 A CA -1.083 50.926 52.037 -0.047 0.000 0.846 46 A CB 0.200 19.149 19.000 -0.084 0.000 1.255 46 A HN 0.341 nan 8.150 nan 0.000 0.519 47 P HA 0.262 nan 4.420 nan 0.000 0.267 47 P C 1.084 178.348 177.300 -0.060 0.000 1.205 47 P CA 1.932 65.006 63.100 -0.044 0.000 0.765 47 P CB 0.908 32.586 31.700 -0.037 0.000 0.828 48 G N 1.787 110.545 108.800 -0.069 0.000 2.162 48 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.260 48 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.260 48 G C 0.095 174.923 174.900 -0.120 0.000 0.976 48 G CA 0.004 45.048 45.100 -0.093 0.000 0.655 48 G HN 0.548 nan 8.290 nan 0.000 0.533 49 K N 0.374 120.711 120.400 -0.105 0.000 2.118 49 K HA 0.770 5.087 4.320 -0.006 0.000 0.254 49 K C -0.147 176.367 176.600 -0.142 0.000 0.961 49 K CA -0.438 55.755 56.287 -0.157 0.000 0.876 49 K CB 1.825 34.238 32.500 -0.144 0.000 1.077 49 K HN 0.109 nan 8.250 nan 0.000 0.440 50 S N 1.001 116.540 115.700 -0.267 0.000 2.568 50 S HA 0.476 4.942 4.470 -0.006 0.000 0.293 50 S C -0.197 174.289 174.600 -0.189 0.000 1.089 50 S CA -0.811 57.236 58.200 -0.256 0.000 0.945 50 S CB 1.099 64.107 63.200 -0.320 0.000 1.077 50 S HN 0.316 nan 8.310 nan 0.000 0.485 51 I N 2.873 123.296 120.570 -0.245 0.000 2.517 51 I HA 0.436 4.602 4.170 -0.006 0.000 0.285 51 I C 0.923 177.133 176.117 0.156 0.000 1.106 51 I CA 0.623 61.837 61.300 -0.144 0.000 1.402 51 I CB -0.319 37.536 38.000 -0.242 0.000 1.399 51 I HN 0.765 nan 8.210 nan 0.000 0.535 52 G N 2.860 111.788 108.800 0.212 0.000 2.646 52 G HA2 0.538 4.494 3.960 -0.006 0.000 0.291 52 G HA3 0.538 4.494 3.960 -0.006 0.000 0.291 52 G C 0.098 175.081 174.900 0.139 0.000 1.445 52 G CA 0.057 45.262 45.100 0.175 0.000 0.814 52 G HN 0.889 nan 8.290 nan 0.000 0.495 53 G N -0.483 108.410 108.800 0.156 0.000 2.176 53 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.232 53 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.232 53 G C -0.023 174.961 174.900 0.139 0.000 0.986 53 G CA 0.415 45.632 45.100 0.195 0.000 0.643 53 G HN 0.769 nan 8.290 nan 0.000 0.522 54 D N 0.375 120.853 120.400 0.130 0.000 2.339 54 D HA 0.423 5.059 4.640 -0.006 0.000 0.245 54 D C 1.224 177.580 176.300 0.094 0.000 1.115 54 D CA -0.215 53.851 54.000 0.110 0.000 0.917 54 D CB 0.968 41.846 40.800 0.131 0.000 1.192 54 D HN 0.282 nan 8.370 nan 0.000 0.428 55 I N 1.415 122.024 120.570 0.065 0.000 2.775 55 I HA -0.104 4.062 4.170 -0.006 0.000 0.290 55 I C 0.301 176.480 176.117 0.103 0.000 1.203 55 I CA 0.396 61.726 61.300 0.051 0.000 1.433 55 I CB 0.110 38.116 38.000 0.010 0.000 1.354 55 I HN 0.168 nan 8.210 nan 0.000 0.579 56 F N 5.841 125.779 119.950 -0.021 0.000 2.402 56 F HA 0.305 4.828 4.527 -0.007 0.000 0.355 56 F C 1.167 176.937 175.800 -0.050 0.000 1.123 56 F CA -0.165 57.814 58.000 -0.036 0.000 1.021 56 F CB 1.340 40.329 39.000 -0.018 0.000 1.160 56 F HN 0.446 nan 8.300 nan 0.000 0.451 57 S N 3.521 118.817 115.700 -0.675 0.000 2.453 57 S HA -0.142 4.324 4.470 -0.006 0.000 0.231 57 S C 0.703 174.985 174.600 -0.530 0.000 1.005 57 S CA 0.947 58.868 58.200 -0.466 0.000 0.949 57 S CB -0.579 62.402 63.200 -0.366 0.000 0.774 57 S HN 0.811 nan 8.310 nan 0.000 0.510 58 N N 0.969 119.060 118.700 -1.015 0.000 2.725 58 N HA -0.196 4.540 4.740 -0.006 0.000 0.251 58 N C 0.569 175.853 175.510 -0.377 0.000 1.031 58 N CA 0.357 53.043 53.050 -0.607 0.000 0.720 58 N CB -1.070 37.200 38.487 -0.361 0.000 0.930 58 N HN 0.427 nan 8.380 nan 0.000 0.543 59 R N 0.193 120.453 120.500 -0.400 0.000 2.091 59 R HA -0.122 4.214 4.340 -0.006 0.000 0.238 59 R C 1.005 177.202 176.300 -0.171 0.000 1.136 59 R CA 1.909 57.861 56.100 -0.246 0.000 0.959 59 R CB -0.101 30.059 30.300 -0.235 0.000 0.856 59 R HN 0.559 nan 8.270 nan 0.000 0.437 60 E N -0.679 119.426 120.200 -0.159 0.000 2.476 60 E HA 0.105 4.451 4.350 -0.006 0.000 0.191 60 E C 0.642 177.184 176.600 -0.096 0.000 1.064 60 E CA 0.315 56.659 56.400 -0.094 0.000 0.866 60 E CB 0.696 30.370 29.700 -0.043 0.000 0.952 60 E HN 0.490 nan 8.360 nan 0.000 0.492 61 G N 1.938 110.652 108.800 -0.142 0.000 2.179 61 G HA2 -0.392 3.565 3.960 -0.006 0.000 0.257 61 G HA3 -0.392 3.565 3.960 -0.006 0.000 0.257 61 G C 0.827 175.629 174.900 -0.164 0.000 1.010 61 G CA 0.818 45.833 45.100 -0.141 0.000 0.736 61 G HN 0.285 nan 8.290 nan 0.000 0.513 62 K N -1.018 119.257 120.400 -0.208 0.000 2.366 62 K HA 0.240 4.556 4.320 -0.006 0.000 0.198 62 K C 1.150 177.496 176.600 -0.423 0.000 1.044 62 K CA 0.435 56.599 56.287 -0.206 0.000 0.973 62 K CB 0.074 32.549 32.500 -0.041 0.000 0.767 62 K HN 0.460 nan 8.250 nan 0.000 0.475 63 L N 2.192 123.021 121.223 -0.657 0.000 2.317 63 L HA 0.325 4.661 4.340 -0.006 0.000 0.281 63 L C -2.346 174.270 176.870 -0.423 0.000 1.024 63 L CA -2.660 51.626 54.840 -0.922 0.000 0.810 63 L CB 1.038 42.049 42.059 -1.747 0.000 1.240 63 L HN -0.204 nan 8.230 nan 0.000 0.427 64 P HA 0.011 nan 4.420 nan 0.000 0.260 64 P C -0.154 177.269 177.300 0.205 0.000 1.185 64 P CA 0.131 63.275 63.100 0.073 0.000 0.763 64 P CB 0.386 32.198 31.700 0.186 0.000 0.776 65 G N 3.080 111.948 108.800 0.113 0.000 2.400 65 G HA2 0.683 4.639 3.960 -0.006 0.000 0.333 65 G HA3 0.683 4.639 3.960 -0.006 0.000 0.333 65 G C -0.891 174.055 174.900 0.076 0.000 1.143 65 G CA -0.676 44.510 45.100 0.143 0.000 0.914 65 G HN 0.562 nan 8.290 nan 0.000 0.480 66 K N -0.246 120.182 120.400 0.048 0.000 2.551 66 K HA 0.607 4.923 4.320 -0.006 0.000 0.269 66 K C -0.470 176.118 176.600 -0.019 0.000 0.949 66 K CA -0.736 55.554 56.287 0.005 0.000 0.849 66 K CB 1.584 34.079 32.500 -0.008 0.000 1.411 66 K HN 0.536 nan 8.250 nan 0.000 0.432 67 S N 0.620 116.306 115.700 -0.022 0.000 2.558 67 S HA 0.306 4.772 4.470 -0.006 0.000 0.291 67 S C 1.220 175.791 174.600 -0.049 0.000 1.306 67 S CA 1.638 59.820 58.200 -0.031 0.000 1.056 67 S CB -0.568 62.617 63.200 -0.025 0.000 0.836 67 S HN 1.418 nan 8.310 nan 0.000 0.504 68 G N 3.720 112.484 108.800 -0.060 0.000 2.234 68 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.260 68 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.260 68 G C 0.176 174.999 174.900 -0.128 0.000 0.987 68 G CA 0.520 45.571 45.100 -0.081 0.000 0.625 68 G HN 0.944 nan 8.290 nan 0.000 0.532 69 R N 1.425 121.839 120.500 -0.144 0.000 2.294 69 R HA 0.577 4.913 4.340 -0.006 0.000 0.319 69 R C 0.290 176.436 176.300 -0.256 0.000 0.984 69 R CA 0.386 56.336 56.100 -0.251 0.000 0.861 69 R CB 0.745 30.879 30.300 -0.277 0.000 1.104 69 R HN 0.326 nan 8.270 nan 0.000 0.451 70 T N 0.261 114.608 114.554 -0.344 0.000 2.932 70 T HA 0.543 4.889 4.350 -0.006 0.000 0.289 70 T C -0.720 173.726 174.700 -0.422 0.000 1.039 70 T CA -0.753 61.198 62.100 -0.249 0.000 1.024 70 T CB 1.195 69.967 68.868 -0.161 0.000 1.090 70 T HN 0.555 nan 8.240 nan 0.000 0.496 71 W N 0.156 121.359 121.300 -0.163 0.000 2.781 71 W HA 0.749 5.405 4.660 -0.007 0.000 0.345 71 W C 0.403 176.802 176.519 -0.200 0.000 1.085 71 W CA -0.969 56.270 57.345 -0.177 0.000 1.198 71 W CB 2.053 31.510 29.460 -0.005 0.000 1.423 71 W HN 0.585 nan 8.180 nan 0.000 0.532 72 R N 1.041 121.447 120.500 -0.156 0.000 2.836 72 R HA 0.508 4.844 4.340 -0.006 0.000 0.269 72 R C -0.965 175.207 176.300 -0.214 0.000 1.010 72 R CA -1.156 54.770 56.100 -0.290 0.000 0.930 72 R CB 2.812 32.748 30.300 -0.607 0.000 1.218 72 R HN 0.647 nan 8.270 nan 0.000 0.473 73 E N 0.267 120.492 120.200 0.042 0.000 2.416 73 E HA 0.832 5.178 4.350 -0.006 0.000 0.273 73 E C -1.719 175.019 176.600 0.230 0.000 0.935 73 E CA -1.219 55.285 56.400 0.173 0.000 0.784 73 E CB 2.344 32.167 29.700 0.205 0.000 1.301 73 E HN 0.582 nan 8.360 nan 0.000 0.454 74 A N 1.595 124.534 122.820 0.199 0.000 2.589 74 A HA 0.468 4.784 4.320 -0.006 0.000 0.296 74 A C -1.664 175.997 177.584 0.128 0.000 1.062 74 A CA -0.937 51.145 52.037 0.075 0.000 0.686 74 A CB 1.472 20.303 19.000 -0.281 0.000 1.282 74 A HN 0.621 nan 8.150 nan 0.000 0.404 75 D N 1.026 121.546 120.400 0.200 0.000 2.382 75 D HA 0.492 5.128 4.640 -0.006 0.000 0.245 75 D C -0.033 176.374 176.300 0.178 0.000 1.120 75 D CA 0.560 54.661 54.000 0.169 0.000 0.890 75 D CB 0.651 41.507 40.800 0.093 0.000 1.201 75 D HN 0.303 nan 8.370 nan 0.000 0.433 76 I N 2.161 122.741 120.570 0.016 0.000 2.689 76 I HA 0.196 4.362 4.170 -0.006 0.000 0.299 76 I C 0.201 176.220 176.117 -0.162 0.000 1.059 76 I CA -0.618 60.576 61.300 -0.177 0.000 1.055 76 I CB 1.626 39.200 38.000 -0.710 0.000 1.243 76 I HN 0.350 nan 8.210 nan 0.000 0.425 77 N N 2.696 121.306 118.700 -0.150 0.000 2.741 77 N HA -0.286 4.450 4.740 -0.006 0.000 0.250 77 N C -0.729 174.779 175.510 -0.005 0.000 1.115 77 N CA 0.776 53.768 53.050 -0.096 0.000 0.724 77 N CB -1.739 36.679 38.487 -0.115 0.000 1.090 77 N HN 0.643 nan 8.380 nan 0.000 0.558 78 Y N -0.208 120.038 120.300 -0.091 0.000 2.361 78 Y HA 0.555 5.103 4.550 -0.003 0.000 0.332 78 Y C 1.387 177.228 175.900 -0.097 0.000 1.101 78 Y CA 0.345 58.402 58.100 -0.072 0.000 1.137 78 Y CB 1.258 39.683 38.460 -0.059 0.000 1.207 78 Y HN 0.028 nan 8.280 nan 0.000 0.463 79 T N 1.745 115.808 114.554 -0.818 0.000 3.176 79 T HA 0.194 4.540 4.350 -0.006 0.000 0.259 79 T C -0.515 173.666 174.700 -0.865 0.000 0.978 79 T CA 0.544 62.277 62.100 -0.612 0.000 1.050 79 T CB 0.018 68.680 68.868 -0.342 0.000 1.136 79 T HN 0.632 nan 8.240 nan 0.000 0.465 80 S N -0.665 114.386 115.700 -1.082 0.000 2.636 80 S HA 0.652 5.118 4.470 -0.006 0.000 0.266 80 S C 0.006 174.400 174.600 -0.342 0.000 1.147 80 S CA 0.037 57.872 58.200 -0.609 0.000 0.815 80 S CB 1.245 64.283 63.200 -0.269 0.000 1.119 80 S HN 1.268 nan 8.310 nan 0.000 0.470 81 G N 0.329 109.080 108.800 -0.080 0.000 2.568 81 G HA2 0.006 3.963 3.960 -0.006 0.000 0.222 81 G HA3 0.006 3.963 3.960 -0.006 0.000 0.222 81 G C -0.720 174.165 174.900 -0.026 0.000 1.321 81 G CA -0.343 44.687 45.100 -0.118 0.000 0.893 81 G HN 1.198 nan 8.290 nan 0.000 0.569 82 F N 1.952 122.036 119.950 0.223 0.000 2.518 82 F HA 0.463 4.988 4.527 -0.003 0.000 0.359 82 F C 1.859 177.840 175.800 0.301 0.000 1.118 82 F CA 0.155 58.293 58.000 0.230 0.000 1.287 82 F CB 0.542 39.618 39.000 0.126 0.000 1.132 82 F HN 0.457 nan 8.300 nan 0.000 0.587 83 R N 1.975 122.725 120.500 0.417 0.000 2.694 83 R HA 0.094 4.430 4.340 -0.006 0.000 0.268 83 R C 0.162 176.605 176.300 0.238 0.000 1.061 83 R CA -0.433 55.838 56.100 0.285 0.000 1.133 83 R CB 0.215 30.610 30.300 0.158 0.000 1.020 83 R HN 0.713 nan 8.270 nan 0.000 0.475 84 N N -0.818 118.007 118.700 0.208 0.000 2.593 84 N HA 0.029 4.766 4.740 -0.006 0.000 0.304 84 N C 0.075 175.617 175.510 0.054 0.000 1.296 84 N CA -0.663 52.458 53.050 0.118 0.000 0.950 84 N CB 0.317 38.880 38.487 0.127 0.000 1.127 84 N HN 0.449 nan 8.380 nan 0.000 0.587 85 S N -2.767 112.948 115.700 0.026 0.000 2.582 85 S HA 0.228 4.695 4.470 -0.006 0.000 0.234 85 S C -0.817 173.804 174.600 0.035 0.000 0.961 85 S CA -0.638 57.573 58.200 0.018 0.000 0.953 85 S CB -0.712 62.488 63.200 0.001 0.000 0.800 85 S HN 0.477 nan 8.310 nan 0.000 0.471 86 D N 1.947 122.384 120.400 0.063 0.000 2.256 86 D HA 0.539 5.175 4.640 -0.006 0.000 0.246 86 D C -0.121 176.232 176.300 0.089 0.000 1.042 86 D CA -0.388 53.686 54.000 0.123 0.000 0.841 86 D CB 1.383 42.239 40.800 0.094 0.000 1.223 86 D HN 0.146 nan 8.370 nan 0.000 0.470 87 R N 1.129 121.735 120.500 0.176 0.000 2.707 87 R HA 0.543 4.879 4.340 -0.006 0.000 0.272 87 R C -0.817 175.690 176.300 0.345 0.000 1.011 87 R CA -0.798 55.396 56.100 0.158 0.000 0.893 87 R CB 2.319 32.629 30.300 0.016 0.000 1.233 87 R HN 0.487 nan 8.270 nan 0.000 0.464 88 I N 1.847 122.599 120.570 0.303 0.000 2.493 88 I HA 0.424 4.590 4.170 -0.006 0.000 0.298 88 I C -1.147 175.172 176.117 0.337 0.000 0.998 88 I CA -0.973 60.551 61.300 0.374 0.000 1.137 88 I CB 1.203 39.412 38.000 0.349 0.000 1.310 88 I HN 0.231 nan 8.210 nan 0.000 0.445 89 L N 8.014 129.454 121.223 0.362 0.000 2.362 89 L HA 0.494 4.830 4.340 -0.006 0.000 0.275 89 L C -1.162 176.062 176.870 0.590 0.000 0.998 89 L CA -0.660 54.366 54.840 0.309 0.000 0.820 89 L CB 1.158 43.212 42.059 -0.007 0.000 1.270 89 L HN 0.619 nan 8.230 nan 0.000 0.415 90 Y N 0.037 120.586 120.300 0.415 0.000 2.470 90 Y HA 0.725 5.271 4.550 -0.007 0.000 0.341 90 Y C -0.024 175.842 175.900 -0.056 0.000 1.021 90 Y CA -1.316 56.959 58.100 0.290 0.000 1.025 90 Y CB 1.137 39.746 38.460 0.248 0.000 1.266 90 Y HN 0.568 nan 8.280 nan 0.000 0.448 91 S N 0.470 115.851 115.700 -0.531 0.000 2.738 91 S HA 0.356 4.822 4.470 -0.006 0.000 0.284 91 S C 0.828 174.834 174.600 -0.990 0.000 1.146 91 S CA -0.153 57.383 58.200 -1.107 0.000 0.997 91 S CB 1.079 63.280 63.200 -1.665 0.000 1.081 91 S HN 0.975 nan 8.310 nan 0.000 0.553 92 S N 0.081 115.230 115.700 -0.918 0.000 2.447 92 S HA -0.088 4.378 4.470 -0.006 0.000 0.233 92 S C 0.774 174.762 174.600 -1.019 0.000 1.006 92 S CA 0.803 58.473 58.200 -0.884 0.000 0.957 92 S CB -0.727 62.161 63.200 -0.520 0.000 0.773 92 S HN 0.881 nan 8.310 nan 0.000 0.507 93 D N -0.702 119.208 120.400 -0.818 0.000 2.388 93 D HA 0.041 4.677 4.640 -0.006 0.000 0.221 93 D C -0.377 175.691 176.300 -0.387 0.000 1.133 93 D CA -0.708 52.973 54.000 -0.531 0.000 0.831 93 D CB -1.228 39.411 40.800 -0.269 0.000 0.962 93 D HN 0.599 nan 8.370 nan 0.000 0.502 94 W N 0.258 121.449 121.300 -0.181 0.000 4.034 94 W HA -0.229 4.426 4.660 -0.007 0.000 0.345 94 W C -0.355 176.163 176.519 -0.002 0.000 1.308 94 W CA -0.457 56.839 57.345 -0.082 0.000 0.740 94 W CB -2.338 27.058 29.460 -0.106 0.000 2.404 94 W HN 0.055 nan 8.180 nan 0.000 1.353 95 L N 1.706 122.959 121.223 0.051 0.000 2.436 95 L HA 0.443 4.779 4.340 -0.006 0.000 0.265 95 L C 0.910 178.011 176.870 0.386 0.000 1.168 95 L CA -0.652 54.317 54.840 0.215 0.000 0.815 95 L CB 0.306 42.516 42.059 0.253 0.000 1.109 95 L HN -0.118 nan 8.230 nan 0.000 0.462 96 I N 2.167 122.970 120.570 0.388 0.000 2.478 96 I HA 0.376 4.542 4.170 -0.006 0.000 0.287 96 I C -0.693 175.597 176.117 0.288 0.000 1.042 96 I CA -0.479 61.062 61.300 0.402 0.000 1.067 96 I CB 1.479 39.638 38.000 0.264 0.000 1.233 96 I HN 0.409 nan 8.210 nan 0.000 0.431 97 Y N 4.711 125.169 120.300 0.265 0.000 2.662 97 Y HA 0.652 5.198 4.550 -0.007 0.000 0.335 97 Y C 0.200 176.188 175.900 0.146 0.000 1.066 97 Y CA -0.830 57.369 58.100 0.165 0.000 1.116 97 Y CB 2.055 40.578 38.460 0.105 0.000 1.308 97 Y HN 0.499 nan 8.280 nan 0.000 0.502 98 K N -1.047 119.474 120.400 0.203 0.000 2.495 98 K HA 0.815 5.131 4.320 -0.006 0.000 0.268 98 K C -1.521 175.095 176.600 0.027 0.000 1.008 98 K CA -0.970 55.370 56.287 0.088 0.000 0.882 98 K CB 2.352 34.614 32.500 -0.397 0.000 1.443 98 K HN 0.533 nan 8.250 nan 0.000 0.447 99 T N -0.380 114.143 114.554 -0.052 0.000 2.912 99 T HA 0.350 4.696 4.350 -0.006 0.000 0.299 99 T C -0.178 174.466 174.700 -0.094 0.000 1.052 99 T CA -0.300 61.651 62.100 -0.247 0.000 0.996 99 T CB 1.575 70.084 68.868 -0.599 0.000 1.070 99 T HN 0.778 nan 8.240 nan 0.000 0.465 100 T N -0.445 114.048 114.554 -0.102 0.000 3.040 100 T HA 0.240 4.586 4.350 -0.006 0.000 0.266 100 T C 0.206 174.891 174.700 -0.025 0.000 1.005 100 T CA 0.017 62.128 62.100 0.019 0.000 0.906 100 T CB -0.051 68.836 68.868 0.032 0.000 1.082 100 T HN 0.630 nan 8.240 nan 0.000 0.531 101 D N 0.330 120.670 120.400 -0.099 0.000 2.891 101 D HA 0.095 4.732 4.640 -0.006 0.000 0.312 101 D C 0.110 176.406 176.300 -0.007 0.000 1.354 101 D CA -0.731 53.242 54.000 -0.046 0.000 0.838 101 D CB -1.390 39.377 40.800 -0.055 0.000 1.117 101 D HN 0.542 nan 8.370 nan 0.000 0.473 102 H N 0.974 119.919 119.070 -0.208 0.000 2.680 102 H HA -0.288 4.265 4.556 -0.005 0.000 0.328 102 H C -0.491 174.792 175.328 -0.074 0.000 1.139 102 H CA 0.683 56.604 56.048 -0.213 0.000 1.124 102 H CB -1.256 28.510 29.762 0.005 0.000 1.584 102 H HN 0.413 nan 8.280 nan 0.000 0.410 103 Y N -2.085 118.068 120.300 -0.245 0.000 4.753 103 Y HA -0.428 4.118 4.550 -0.006 0.000 0.232 103 Y C 1.793 177.477 175.900 -0.360 0.000 1.029 103 Y CA 1.450 59.298 58.100 -0.420 0.000 1.996 103 Y CB -2.001 36.451 38.460 -0.014 0.000 1.602 103 Y HN 0.571 nan 8.280 nan 0.000 0.621 104 Q N 0.302 120.011 119.800 -0.152 0.000 2.016 104 Q HA -0.070 4.266 4.340 -0.006 0.000 0.200 104 Q C 1.096 177.015 176.000 -0.135 0.000 0.978 104 Q CA 1.799 57.557 55.803 -0.074 0.000 0.833 104 Q CB 0.062 28.779 28.738 -0.035 0.000 0.895 104 Q HN 0.629 nan 8.270 nan 0.000 0.427 105 T N -2.052 112.321 114.554 -0.301 0.000 2.900 105 T HA 0.626 4.972 4.350 -0.006 0.000 0.295 105 T C -0.882 173.534 174.700 -0.474 0.000 1.044 105 T CA -0.833 61.133 62.100 -0.223 0.000 0.995 105 T CB 1.242 70.057 68.868 -0.089 0.000 1.072 105 T HN -0.036 nan 8.240 nan 0.000 0.473 106 F N 0.527 120.491 119.950 0.024 0.000 2.520 106 F HA 0.635 5.159 4.527 -0.006 0.000 0.322 106 F C 0.461 176.337 175.800 0.128 0.000 1.103 106 F CA -0.750 57.288 58.000 0.063 0.000 0.926 106 F CB 2.681 41.701 39.000 0.033 0.000 1.154 106 F HN 0.591 nan 8.300 nan 0.000 0.453 107 T N 2.550 117.249 114.554 0.242 0.000 2.812 107 T HA 0.237 4.584 4.350 -0.006 0.000 0.282 107 T C -0.494 174.140 174.700 -0.110 0.000 0.990 107 T CA -0.952 61.186 62.100 0.063 0.000 0.960 107 T CB 1.347 70.177 68.868 -0.063 0.000 0.948 107 T HN 0.440 nan 8.240 nan 0.000 0.438 108 K N 3.265 123.442 120.400 -0.372 0.000 2.368 108 K HA 0.268 4.585 4.320 -0.006 0.000 0.282 108 K C 0.674 177.061 176.600 -0.355 0.000 1.035 108 K CA -0.084 55.694 56.287 -0.848 0.000 0.973 108 K CB 0.244 32.276 32.500 -0.779 0.000 0.957 108 K HN 0.750 nan 8.250 nan 0.000 0.474 109 I N 0.005 120.417 120.570 -0.264 0.000 4.442 109 I HA 0.306 4.473 4.170 -0.006 0.000 0.331 109 I C -0.034 176.050 176.117 -0.054 0.000 1.364 109 I CA -0.699 60.530 61.300 -0.119 0.000 1.207 109 I CB 0.456 38.407 38.000 -0.082 0.000 1.298 109 I HN 0.253 nan 8.210 nan 0.000 0.463 110 R N 0.000 120.470 120.500 -0.051 0.000 2.786 110 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.338 30.300 0.063 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535