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 3nym_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETLNDIXKIL INVGLYQGFD LTDPKVSEEV NHETANXXWI XDYTSDGNWD DATA SEQUENCE NEFKEDLXNF LDYXEVCQLA LNDXNFXIAS NSLFXAXIYA GNLSLIFDSI DATA SEQUENCE KTDISTLLSA EYKKNSFSWP SLD 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 0.000 176.607 176.600 0.011 0.000 1.382 2 E CA 0.000 56.412 56.400 0.020 0.000 0.976 2 E CB 0.000 29.704 29.700 0.007 0.000 0.812 3 T N -1.729 112.835 114.554 0.017 0.000 2.942 3 T HA 0.064 4.370 4.350 -0.073 0.000 0.265 3 T C 1.973 176.694 174.700 0.036 0.000 1.062 3 T CA 0.512 62.621 62.100 0.016 0.000 1.139 3 T CB -0.075 68.799 68.868 0.010 0.000 0.883 3 T HN 0.090 nan 8.240 nan 0.000 0.468 4 L N 0.985 122.244 121.223 0.061 0.000 2.109 4 L HA 0.011 4.307 4.340 -0.073 0.000 0.207 4 L C 2.712 179.622 176.870 0.067 0.000 1.086 4 L CA 1.050 55.981 54.840 0.152 0.000 0.760 4 L CB -0.667 41.531 42.059 0.232 0.000 0.910 4 L HN 0.253 nan 8.230 nan 0.000 0.437 5 N N 0.060 118.743 118.700 -0.028 0.000 2.244 5 N HA -0.165 4.531 4.740 -0.073 0.000 0.183 5 N C 1.389 176.786 175.510 -0.188 0.000 1.016 5 N CA 1.137 54.067 53.050 -0.201 0.000 0.866 5 N CB -0.302 38.106 38.487 -0.132 0.000 0.980 5 N HN 0.296 nan 8.380 nan 0.000 0.430 6 D N 0.619 120.968 120.400 -0.085 0.000 2.117 6 D HA -0.059 4.538 4.640 -0.073 0.000 0.197 6 D C 1.114 177.381 176.300 -0.055 0.000 0.987 6 D CA 0.424 54.388 54.000 -0.060 0.000 0.829 6 D CB -0.044 40.743 40.800 -0.021 0.000 0.961 6 D HN 0.100 nan 8.370 nan 0.000 0.460 10 I N 2.288 122.849 120.570 -0.016 0.000 2.315 10 I HA -0.209 3.917 4.170 -0.073 0.000 0.248 10 I C 2.169 178.315 176.117 0.047 0.000 1.117 10 I CA 1.296 62.611 61.300 0.026 0.000 1.404 10 I CB -0.147 37.880 38.000 0.045 0.000 1.071 10 I HN 0.096 nan 8.210 nan 0.000 0.419 11 L N 0.359 121.625 121.223 0.072 0.000 2.046 11 L HA -0.209 4.087 4.340 -0.073 0.000 0.208 11 L C 2.534 179.394 176.870 -0.016 0.000 1.077 11 L CA 1.467 56.370 54.840 0.105 0.000 0.747 11 L CB -0.462 41.750 42.059 0.255 0.000 0.896 11 L HN 0.214 nan 8.230 nan 0.000 0.432 12 I N 0.015 120.554 120.570 -0.052 0.000 2.226 12 I HA -0.293 3.834 4.170 -0.073 0.000 0.245 12 I C 2.205 178.231 176.117 -0.151 0.000 1.100 12 I CA 1.086 62.299 61.300 -0.145 0.000 1.374 12 I CB -0.387 37.551 38.000 -0.102 0.000 1.057 12 I HN 0.334 nan 8.210 nan 0.000 0.413 13 N N 0.428 119.084 118.700 -0.073 0.000 2.166 13 N HA -0.127 4.570 4.740 -0.073 0.000 0.186 13 N C 1.925 177.445 175.510 0.018 0.000 1.019 13 N CA 1.156 54.185 53.050 -0.036 0.000 0.856 13 N CB -0.500 38.010 38.487 0.038 0.000 0.993 13 N HN 0.172 nan 8.380 nan 0.000 0.426 14 V N 0.787 120.716 119.914 0.025 0.000 2.295 14 V HA -0.163 3.913 4.120 -0.073 0.000 0.246 14 V C 2.470 178.437 176.094 -0.212 0.000 1.049 14 V CA 2.058 64.377 62.300 0.031 0.000 1.024 14 V CB -1.327 30.580 31.823 0.139 0.000 0.648 14 V HN 0.338 nan 8.190 nan 0.000 0.447 15 G N -0.154 108.439 108.800 -0.344 0.000 2.440 15 G HA2 -0.240 3.676 3.960 -0.073 0.000 0.218 15 G HA3 -0.240 3.676 3.960 -0.073 0.000 0.218 15 G C 1.594 175.872 174.900 -1.037 0.000 1.154 15 G CA 1.046 45.606 45.100 -0.899 0.000 0.767 15 G HN 0.474 nan 8.290 nan 0.000 0.552 16 L N -1.077 119.790 121.223 -0.593 0.000 2.127 16 L HA -0.109 4.187 4.340 -0.073 0.000 0.211 16 L C 2.620 179.165 176.870 -0.541 0.000 1.089 16 L CA 0.898 55.426 54.840 -0.520 0.000 0.757 16 L CB -0.410 41.400 42.059 -0.415 0.000 0.899 16 L HN 0.207 nan 8.230 nan 0.000 0.434 17 Y N 0.013 120.043 120.300 -0.450 0.000 2.352 17 Y HA -0.191 4.331 4.550 -0.047 0.000 0.292 17 Y C 2.380 177.947 175.900 -0.556 0.000 1.136 17 Y CA 0.972 58.822 58.100 -0.417 0.000 1.227 17 Y CB -0.186 38.032 38.460 -0.404 0.000 0.991 17 Y HN 0.259 nan 8.280 nan 0.000 0.545 18 Q N -0.741 118.662 119.800 -0.662 0.000 2.365 18 Q HA 0.183 4.479 4.340 -0.073 0.000 0.203 18 Q C 1.292 177.150 176.000 -0.237 0.000 0.929 18 Q CA 0.517 56.010 55.803 -0.517 0.000 0.948 18 Q CB 0.377 28.812 28.738 -0.504 0.000 1.043 18 Q HN 0.552 nan 8.270 nan 0.000 0.505 19 G N 1.318 109.937 108.800 -0.302 0.000 2.132 19 G HA2 -0.261 3.656 3.960 -0.073 0.000 0.234 19 G HA3 -0.261 3.656 3.960 -0.073 0.000 0.234 19 G C -0.248 174.648 174.900 -0.007 0.000 0.989 19 G CA 0.229 45.261 45.100 -0.112 0.000 0.676 19 G HN 0.412 nan 8.290 nan 0.000 0.522 20 F N -1.187 118.708 119.950 -0.093 0.000 2.599 20 F HA 0.798 5.278 4.527 -0.078 0.000 0.311 20 F C -0.893 174.812 175.800 -0.159 0.000 1.076 20 F CA -1.983 55.959 58.000 -0.097 0.000 0.937 20 F CB 1.797 40.766 39.000 -0.053 0.000 1.282 20 F HN -0.048 nan 8.300 nan 0.000 0.460 21 D N 3.048 123.498 120.400 0.082 0.000 2.460 21 D HA 0.301 4.897 4.640 -0.073 0.000 0.232 21 D C 0.577 176.856 176.300 -0.034 0.000 1.079 21 D CA -0.298 53.676 54.000 -0.042 0.000 0.864 21 D CB 1.408 42.174 40.800 -0.056 0.000 1.048 21 D HN 0.777 nan 8.370 nan 0.000 0.523 22 L N 2.419 123.568 121.223 -0.124 0.000 2.353 22 L HA -0.128 4.168 4.340 -0.073 0.000 0.220 22 L C 2.355 179.172 176.870 -0.088 0.000 1.133 22 L CA 1.372 56.054 54.840 -0.263 0.000 0.798 22 L CB -0.370 41.289 42.059 -0.667 0.000 0.922 22 L HN 0.481 nan 8.230 nan 0.000 0.445 23 T N -4.272 110.255 114.554 -0.045 0.000 3.035 23 T HA -0.124 4.182 4.350 -0.073 0.000 0.268 23 T C 0.801 175.504 174.700 0.005 0.000 1.109 23 T CA 0.142 62.245 62.100 0.005 0.000 1.119 23 T CB -0.293 68.564 68.868 -0.018 0.000 0.900 23 T HN 0.099 nan 8.240 nan 0.000 0.503 24 D N 2.633 123.026 120.400 -0.012 0.000 2.316 24 D HA 0.247 4.844 4.640 -0.073 0.000 0.245 24 D C -1.770 174.533 176.300 0.004 0.000 1.171 24 D CA -2.751 51.246 54.000 -0.004 0.000 0.856 24 D CB 1.791 42.586 40.800 -0.008 0.000 1.090 24 D HN 0.021 nan 8.370 nan 0.000 0.476 25 P HA -0.113 nan 4.420 nan 0.000 0.220 25 P C 0.900 178.212 177.300 0.020 0.000 1.148 25 P CA 1.144 64.261 63.100 0.029 0.000 0.803 25 P CB 0.253 31.971 31.700 0.031 0.000 0.782 26 K N -0.739 119.667 120.400 0.011 0.000 2.211 26 K HA -0.073 4.204 4.320 -0.073 0.000 0.204 26 K C 1.778 178.376 176.600 -0.004 0.000 1.047 26 K CA 1.082 57.373 56.287 0.006 0.000 0.935 26 K CB -0.519 31.984 32.500 0.006 0.000 0.728 26 K HN 0.094 nan 8.250 nan 0.000 0.452 27 V N 0.680 120.586 119.914 -0.014 0.000 2.341 27 V HA -0.146 3.931 4.120 -0.073 0.000 0.240 27 V C 2.144 178.215 176.094 -0.039 0.000 1.035 27 V CA 1.900 64.173 62.300 -0.045 0.000 1.033 27 V CB 0.034 31.823 31.823 -0.057 0.000 0.678 27 V HN 0.345 nan 8.190 nan 0.000 0.464 28 S N -0.326 115.348 115.700 -0.042 0.000 2.561 28 S HA 0.003 4.429 4.470 -0.073 0.000 0.225 28 S C 1.309 176.006 174.600 0.161 0.000 0.977 28 S CA 0.785 58.984 58.200 -0.000 0.000 0.926 28 S CB -0.225 62.979 63.200 0.006 0.000 0.769 28 S HN 0.710 nan 8.310 nan 0.000 0.533 29 E N 0.813 121.070 120.200 0.094 0.000 2.498 29 E HA 0.188 4.494 4.350 -0.073 0.000 0.203 29 E C 0.116 176.736 176.600 0.033 0.000 1.013 29 E CA -0.253 56.196 56.400 0.081 0.000 0.927 29 E CB 0.358 30.094 29.700 0.060 0.000 1.012 29 E HN 0.648 nan 8.360 nan 0.000 0.482 30 E N 1.391 121.599 120.200 0.013 0.000 2.413 30 E HA 0.059 4.365 4.350 -0.073 0.000 0.263 30 E C -0.619 175.906 176.600 -0.125 0.000 1.015 30 E CA -0.178 56.190 56.400 -0.054 0.000 0.916 30 E CB 0.842 30.495 29.700 -0.078 0.000 0.947 30 E HN -0.162 nan 8.360 nan 0.000 0.440 31 V N 4.649 124.446 119.914 -0.194 0.000 2.509 31 V HA 0.059 4.135 4.120 -0.073 0.000 0.284 31 V C 0.457 176.265 176.094 -0.477 0.000 1.047 31 V CA -0.704 61.403 62.300 -0.322 0.000 0.952 31 V CB 1.377 32.974 31.823 -0.375 0.000 0.988 31 V HN 0.649 nan 8.190 nan 0.000 0.469 32 N N 3.161 121.647 118.700 -0.357 0.000 2.406 32 N HA 0.105 4.801 4.740 -0.073 0.000 0.251 32 N C 0.761 176.117 175.510 -0.257 0.000 1.069 32 N CA -0.118 52.774 53.050 -0.264 0.000 0.947 32 N CB 0.491 38.901 38.487 -0.129 0.000 1.111 32 N HN 0.641 nan 8.380 nan 0.000 0.497 33 H N 1.895 120.953 119.070 -0.020 0.000 2.555 33 H HA -0.029 4.483 4.556 -0.073 0.000 0.269 33 H C 1.037 176.363 175.328 -0.004 0.000 0.988 33 H CA 0.407 56.448 56.048 -0.011 0.000 1.178 33 H CB 0.678 30.435 29.762 -0.010 0.000 1.373 33 H HN 0.718 nan 8.280 nan 0.000 0.588 34 E N 0.990 121.235 120.200 0.074 0.000 2.076 34 E HA -0.101 4.205 4.350 -0.073 0.000 0.190 34 E C 1.828 178.443 176.600 0.024 0.000 0.979 34 E CA 1.461 57.890 56.400 0.048 0.000 0.807 34 E CB 0.384 30.108 29.700 0.039 0.000 0.761 34 E HN 0.419 nan 8.360 nan 0.000 0.454 35 T N -3.016 111.539 114.554 0.001 0.000 3.037 35 T HA 0.383 4.689 4.350 -0.073 0.000 0.251 35 T C 1.228 175.917 174.700 -0.018 0.000 1.079 35 T CA 0.627 62.720 62.100 -0.011 0.000 1.067 35 T CB 0.505 69.360 68.868 -0.022 0.000 0.948 35 T HN 0.298 nan 8.240 nan 0.000 0.496 36 A N 0.875 123.679 122.820 -0.028 0.000 3.153 36 A HA -0.178 4.098 4.320 -0.073 0.000 0.265 36 A C 0.367 177.918 177.584 -0.055 0.000 1.212 36 A CA 1.083 53.102 52.037 -0.030 0.000 1.018 36 A CB -2.454 16.549 19.000 0.005 0.000 1.130 36 A HN 0.632 nan 8.150 nan 0.000 0.873 44 Y N 1.199 121.621 120.300 0.203 0.000 2.458 44 Y HA 0.159 4.664 4.550 -0.075 0.000 0.256 44 Y C 1.576 177.478 175.900 0.002 0.000 1.159 44 Y CA 0.211 58.363 58.100 0.086 0.000 1.261 44 Y CB 0.614 39.077 38.460 0.005 0.000 1.119 44 Y HN 0.338 nan 8.280 nan 0.000 0.524 45 T N -2.531 112.097 114.554 0.123 0.000 2.828 45 T HA 0.075 4.381 4.350 -0.073 0.000 0.290 45 T C 1.568 176.282 174.700 0.023 0.000 1.019 45 T CA 0.003 62.141 62.100 0.064 0.000 1.031 45 T CB 1.493 70.397 68.868 0.059 0.000 1.001 45 T HN 0.265 nan 8.240 nan 0.000 0.531 46 S N 0.200 115.904 115.700 0.007 0.000 2.419 46 S HA -0.126 4.301 4.470 -0.073 0.000 0.233 46 S C 1.157 175.752 174.600 -0.009 0.000 1.016 46 S CA 0.940 59.132 58.200 -0.013 0.000 0.974 46 S CB -0.570 62.622 63.200 -0.013 0.000 0.786 46 S HN 0.754 nan 8.310 nan 0.000 0.492 47 D N 2.149 122.554 120.400 0.008 0.000 2.317 47 D HA 0.183 4.779 4.640 -0.073 0.000 0.211 47 D C 1.206 177.521 176.300 0.025 0.000 0.966 47 D CA 0.704 54.713 54.000 0.014 0.000 0.876 47 D CB -0.806 40.005 40.800 0.019 0.000 0.927 47 D HN 0.548 nan 8.370 nan 0.000 0.519 48 G N 0.505 109.326 108.800 0.035 0.000 2.554 48 G HA2 0.127 4.043 3.960 -0.073 0.000 0.238 48 G HA3 0.127 4.043 3.960 -0.073 0.000 0.238 48 G C 0.083 175.020 174.900 0.062 0.000 1.259 48 G CA -0.209 44.936 45.100 0.075 0.000 0.843 48 G HN 0.039 nan 8.290 nan 0.000 0.582 49 N N 1.049 119.834 118.700 0.140 0.000 2.664 49 N HA 0.057 4.754 4.740 -0.073 0.000 0.268 49 N C 0.237 175.905 175.510 0.264 0.000 1.222 49 N CA -0.740 52.386 53.050 0.127 0.000 0.805 49 N CB 0.732 39.264 38.487 0.075 0.000 1.399 49 N HN 0.460 nan 8.380 nan 0.000 0.547 50 W N 1.709 122.985 121.300 -0.040 0.000 2.388 50 W HA 0.044 4.666 4.660 -0.062 0.000 0.294 50 W C 1.603 178.124 176.519 0.004 0.000 1.212 50 W CA 0.469 57.786 57.345 -0.047 0.000 1.271 50 W CB -0.298 29.114 29.460 -0.079 0.000 1.126 50 W HN 0.520 nan 8.180 nan 0.000 0.535 51 D N -0.134 120.418 120.400 0.252 0.000 2.117 51 D HA -0.174 4.422 4.640 -0.073 0.000 0.197 51 D C 1.606 178.029 176.300 0.206 0.000 0.987 51 D CA 1.289 55.409 54.000 0.200 0.000 0.829 51 D CB -0.498 40.381 40.800 0.131 0.000 0.961 51 D HN 0.147 nan 8.370 nan 0.000 0.460 52 N N 1.223 120.014 118.700 0.151 0.000 2.120 52 N HA -0.134 4.562 4.740 -0.073 0.000 0.188 52 N C 1.679 177.251 175.510 0.104 0.000 1.024 52 N CA 0.755 53.872 53.050 0.113 0.000 0.852 52 N CB -0.259 38.276 38.487 0.081 0.000 1.003 52 N HN 0.431 nan 8.380 nan 0.000 0.424 53 E N -0.275 119.991 120.200 0.110 0.000 2.051 53 E HA -0.178 4.128 4.350 -0.073 0.000 0.192 53 E C 1.661 178.303 176.600 0.071 0.000 0.991 53 E CA 0.795 57.233 56.400 0.063 0.000 0.799 53 E CB -0.284 29.423 29.700 0.011 0.000 0.748 53 E HN 0.316 nan 8.360 nan 0.000 0.449 54 F N 2.402 122.342 119.950 -0.018 0.000 2.095 54 F HA -0.224 4.259 4.527 -0.073 0.000 0.298 54 F C 1.976 177.800 175.800 0.040 0.000 1.104 54 F CA 1.447 59.443 58.000 -0.007 0.000 1.232 54 F CB 0.085 39.090 39.000 0.009 0.000 0.987 54 F HN -0.201 nan 8.300 nan 0.000 0.475 55 K N 0.684 121.154 120.400 0.116 0.000 2.063 55 K HA -0.250 4.026 4.320 -0.073 0.000 0.208 55 K C 2.056 178.604 176.600 -0.086 0.000 1.048 55 K CA 1.831 58.129 56.287 0.017 0.000 0.928 55 K CB -1.016 31.547 32.500 0.107 0.000 0.713 55 K HN 0.560 nan 8.250 nan 0.000 0.442 56 E N 1.099 121.270 120.200 -0.048 0.000 2.051 56 E HA -0.198 4.108 4.350 -0.073 0.000 0.192 56 E C 1.244 177.780 176.600 -0.107 0.000 0.991 56 E CA 1.388 57.752 56.400 -0.060 0.000 0.799 56 E CB 0.070 29.761 29.700 -0.015 0.000 0.748 56 E HN 0.145 nan 8.360 nan 0.000 0.449 57 D N 0.632 120.976 120.400 -0.094 0.000 2.117 57 D HA -0.105 4.491 4.640 -0.073 0.000 0.197 57 D C 1.136 177.369 176.300 -0.112 0.000 0.987 57 D CA 0.390 54.363 54.000 -0.045 0.000 0.829 57 D CB -0.391 40.406 40.800 -0.006 0.000 0.961 57 D HN 0.141 nan 8.370 nan 0.000 0.460 61 F N 3.110 122.973 119.950 -0.145 0.000 2.075 61 F HA 0.156 4.640 4.527 -0.073 0.000 0.297 61 F C 1.942 177.759 175.800 0.027 0.000 1.113 61 F CA 1.327 59.348 58.000 0.035 0.000 1.218 61 F CB -0.537 38.479 39.000 0.026 0.000 0.984 61 F HN -0.043 nan 8.300 nan 0.000 0.472 62 L N -0.161 120.972 121.223 -0.150 0.000 2.093 62 L HA -0.201 4.095 4.340 -0.073 0.000 0.208 62 L C 2.189 178.945 176.870 -0.191 0.000 1.085 62 L CA 1.396 56.078 54.840 -0.262 0.000 0.755 62 L CB -0.855 41.117 42.059 -0.145 0.000 0.904 62 L HN 0.049 nan 8.230 nan 0.000 0.435 63 D N -0.954 119.346 120.400 -0.167 0.000 2.117 63 D HA -0.135 4.461 4.640 -0.073 0.000 0.197 63 D C 0.970 177.142 176.300 -0.213 0.000 0.987 63 D CA 1.026 54.897 54.000 -0.214 0.000 0.829 63 D CB -0.196 40.424 40.800 -0.300 0.000 0.961 63 D HN 0.148 nan 8.370 nan 0.000 0.460 67 V N 1.958 121.851 119.914 -0.035 0.000 2.407 67 V HA -0.269 3.807 4.120 -0.073 0.000 0.248 67 V C 2.512 178.614 176.094 0.013 0.000 1.055 67 V CA 1.897 64.190 62.300 -0.011 0.000 1.049 67 V CB -0.583 31.246 31.823 0.010 0.000 0.662 67 V HN 0.664 nan 8.190 nan 0.000 0.455 68 C N 0.104 119.426 119.300 0.037 0.000 2.413 68 C HA -0.223 4.193 4.460 -0.073 0.000 0.276 68 C C 2.923 177.914 174.990 0.001 0.000 1.236 68 C CA 2.013 61.054 59.018 0.038 0.000 1.735 68 C CB -0.685 27.088 27.740 0.054 0.000 2.031 68 C HN 0.648 nan 8.230 nan 0.000 0.474 69 Q N 0.376 120.169 119.800 -0.012 0.000 2.119 69 Q HA -0.038 4.258 4.340 -0.073 0.000 0.201 69 Q C 2.043 178.020 176.000 -0.039 0.000 0.972 69 Q CA 1.859 57.649 55.803 -0.022 0.000 0.847 69 Q CB -0.522 28.201 28.738 -0.025 0.000 0.903 69 Q HN 0.759 nan 8.270 nan 0.000 0.433 70 L N -0.312 120.886 121.223 -0.041 0.000 2.056 70 L HA -0.116 4.180 4.340 -0.073 0.000 0.207 70 L C 2.394 179.222 176.870 -0.070 0.000 1.078 70 L CA 1.012 55.822 54.840 -0.049 0.000 0.749 70 L CB -0.791 41.242 42.059 -0.044 0.000 0.901 70 L HN 0.329 nan 8.230 nan 0.000 0.433 71 A N 0.232 123.010 122.820 -0.070 0.000 1.933 71 A HA -0.166 4.110 4.320 -0.073 0.000 0.218 71 A C 2.243 179.700 177.584 -0.212 0.000 1.175 71 A CA 1.393 53.362 52.037 -0.114 0.000 0.628 71 A CB -0.643 18.311 19.000 -0.077 0.000 0.814 71 A HN 0.360 nan 8.150 nan 0.000 0.444 72 L N -0.320 120.798 121.223 -0.175 0.000 2.046 72 L HA -0.194 4.102 4.340 -0.073 0.000 0.208 72 L C 2.153 178.904 176.870 -0.198 0.000 1.077 72 L CA 1.202 55.903 54.840 -0.233 0.000 0.747 72 L CB -0.698 41.322 42.059 -0.065 0.000 0.896 72 L HN 0.332 nan 8.230 nan 0.000 0.432 73 N N -0.356 118.275 118.700 -0.115 0.000 2.272 73 N HA -0.094 4.602 4.740 -0.073 0.000 0.185 73 N C 0.543 175.994 175.510 -0.099 0.000 1.014 73 N CA 0.902 53.903 53.050 -0.081 0.000 0.870 73 N CB -0.328 38.126 38.487 -0.054 0.000 0.975 73 N HN 0.324 nan 8.380 nan 0.000 0.433 80 A N 0.538 123.386 122.820 0.046 0.000 1.902 80 A HA -0.194 4.082 4.320 -0.073 0.000 0.217 80 A C 2.276 179.931 177.584 0.118 0.000 1.181 80 A CA 2.622 54.703 52.037 0.073 0.000 0.623 80 A CB -0.584 18.459 19.000 0.072 0.000 0.818 80 A HN 0.403 nan 8.150 nan 0.000 0.443 81 S N 0.012 115.790 115.700 0.129 0.000 2.348 81 S HA -0.224 4.203 4.470 -0.073 0.000 0.221 81 S C 2.140 176.812 174.600 0.120 0.000 1.033 81 S CA 1.645 59.916 58.200 0.120 0.000 1.010 81 S CB -0.619 62.637 63.200 0.093 0.000 0.891 81 S HN 0.733 nan 8.310 nan 0.000 0.442 82 N N 0.146 118.903 118.700 0.095 0.000 2.120 82 N HA -0.086 4.610 4.740 -0.073 0.000 0.188 82 N C 1.744 177.344 175.510 0.150 0.000 1.024 82 N CA 1.659 54.770 53.050 0.101 0.000 0.852 82 N CB -0.325 38.205 38.487 0.071 0.000 1.003 82 N HN 0.402 nan 8.380 nan 0.000 0.424 83 S N 0.963 116.757 115.700 0.157 0.000 2.383 83 S HA -0.092 4.334 4.470 -0.073 0.000 0.227 83 S C 1.851 176.534 174.600 0.139 0.000 1.026 83 S CA 0.462 58.786 58.200 0.206 0.000 0.981 83 S CB -0.245 63.094 63.200 0.232 0.000 0.818 83 S HN 0.258 nan 8.310 nan 0.000 0.472 84 L N 0.810 122.118 121.223 0.142 0.000 2.093 84 L HA 0.215 4.511 4.340 -0.073 0.000 0.208 84 L C 0.847 177.793 176.870 0.126 0.000 1.085 84 L CA 1.047 55.965 54.840 0.130 0.000 0.755 84 L CB -0.664 41.472 42.059 0.129 0.000 0.904 84 L HN 0.276 nan 8.230 nan 0.000 0.435 90 Y N 2.157 122.372 120.300 -0.142 0.000 2.373 90 Y HA 0.092 4.597 4.550 -0.074 0.000 0.293 90 Y C 2.632 178.349 175.900 -0.306 0.000 1.129 90 Y CA 1.687 59.718 58.100 -0.115 0.000 1.226 90 Y CB -0.147 38.352 38.460 0.066 0.000 1.000 90 Y HN 0.235 nan 8.280 nan 0.000 0.549 91 A N 0.136 122.733 122.820 -0.372 0.000 1.933 91 A HA -0.138 4.138 4.320 -0.073 0.000 0.218 91 A C 2.542 179.953 177.584 -0.288 0.000 1.175 91 A CA 1.768 53.453 52.037 -0.587 0.000 0.628 91 A CB -1.443 17.224 19.000 -0.556 0.000 0.814 91 A HN 0.466 nan 8.150 nan 0.000 0.444 92 G N -0.139 108.524 108.800 -0.228 0.000 2.418 92 G HA2 -0.288 3.628 3.960 -0.073 0.000 0.217 92 G HA3 -0.288 3.628 3.960 -0.073 0.000 0.217 92 G C 1.422 176.232 174.900 -0.150 0.000 1.158 92 G CA 1.225 46.221 45.100 -0.173 0.000 0.771 92 G HN 0.547 nan 8.290 nan 0.000 0.545 93 N N 0.280 118.872 118.700 -0.180 0.000 2.104 93 N HA -0.033 4.663 4.740 -0.073 0.000 0.190 93 N C 2.247 177.708 175.510 -0.081 0.000 1.024 93 N CA 0.705 53.676 53.050 -0.132 0.000 0.853 93 N CB -0.319 38.098 38.487 -0.117 0.000 1.008 93 N HN 0.314 nan 8.380 nan 0.000 0.424 94 L N -0.462 120.715 121.223 -0.075 0.000 2.046 94 L HA -0.150 4.146 4.340 -0.073 0.000 0.208 94 L C 2.435 179.383 176.870 0.130 0.000 1.077 94 L CA 1.088 55.934 54.840 0.011 0.000 0.747 94 L CB -0.580 41.452 42.059 -0.046 0.000 0.896 94 L HN 0.192 nan 8.230 nan 0.000 0.432 95 S N 0.168 115.901 115.700 0.055 0.000 2.368 95 S HA -0.209 4.217 4.470 -0.073 0.000 0.225 95 S C 1.975 176.624 174.600 0.082 0.000 1.030 95 S CA 1.448 59.708 58.200 0.100 0.000 0.999 95 S CB -0.285 62.920 63.200 0.008 0.000 0.844 95 S HN 0.300 nan 8.310 nan 0.000 0.459 96 L N 1.783 123.000 121.223 -0.010 0.000 2.083 96 L HA 0.046 4.342 4.340 -0.073 0.000 0.209 96 L C 2.041 178.849 176.870 -0.103 0.000 1.083 96 L CA 1.590 56.399 54.840 -0.052 0.000 0.752 96 L CB -0.707 41.302 42.059 -0.083 0.000 0.899 96 L HN 0.435 nan 8.230 nan 0.000 0.433 97 I N -1.142 119.326 120.570 -0.169 0.000 2.151 97 I HA -0.365 3.761 4.170 -0.073 0.000 0.243 97 I C 2.117 177.966 176.117 -0.447 0.000 1.080 97 I CA 1.759 62.831 61.300 -0.380 0.000 1.339 97 I CB -0.390 37.292 38.000 -0.529 0.000 1.039 97 I HN 0.215 nan 8.210 nan 0.000 0.409 98 F N 0.064 119.989 119.950 -0.041 0.000 2.293 98 F HA -0.130 4.353 4.527 -0.073 0.000 0.297 98 F C 2.314 178.093 175.800 -0.036 0.000 1.089 98 F CA 0.896 58.875 58.000 -0.035 0.000 1.377 98 F CB -0.616 38.380 39.000 -0.007 0.000 1.051 98 F HN 0.050 nan 8.300 nan 0.000 0.511 99 D N 0.063 120.530 120.400 0.113 0.000 2.123 99 D HA -0.148 4.448 4.640 -0.073 0.000 0.196 99 D C 2.268 178.575 176.300 0.012 0.000 0.992 99 D CA 1.501 55.532 54.000 0.051 0.000 0.833 99 D CB -0.019 40.792 40.800 0.019 0.000 0.954 99 D HN 0.144 nan 8.370 nan 0.000 0.455 100 S N 0.005 115.677 115.700 -0.047 0.000 2.368 100 S HA -0.076 4.350 4.470 -0.073 0.000 0.224 100 S C 2.222 176.797 174.600 -0.042 0.000 1.029 100 S CA 0.449 58.608 58.200 -0.069 0.000 0.988 100 S CB -0.033 63.074 63.200 -0.156 0.000 0.838 100 S HN 0.301 nan 8.310 nan 0.000 0.462 101 I N 1.589 122.105 120.570 -0.090 0.000 2.179 101 I HA -0.233 3.894 4.170 -0.073 0.000 0.242 101 I C 2.552 178.739 176.117 0.117 0.000 1.088 101 I CA 1.256 62.555 61.300 -0.001 0.000 1.357 101 I CB -0.371 37.624 38.000 -0.008 0.000 1.051 101 I HN 0.265 nan 8.210 nan 0.000 0.409 102 K N 0.747 121.208 120.400 0.102 0.000 2.059 102 K HA -0.237 4.039 4.320 -0.073 0.000 0.212 102 K C 2.090 178.745 176.600 0.092 0.000 1.050 102 K CA 2.335 58.682 56.287 0.099 0.000 0.927 102 K CB -0.185 32.361 32.500 0.077 0.000 0.714 102 K HN 0.240 nan 8.250 nan 0.000 0.447 103 T N 1.285 115.884 114.554 0.075 0.000 2.708 103 T HA -0.123 4.183 4.350 -0.073 0.000 0.266 103 T C 1.234 175.999 174.700 0.108 0.000 1.037 103 T CA 1.673 63.811 62.100 0.063 0.000 1.146 103 T CB -0.356 68.533 68.868 0.035 0.000 0.865 103 T HN 0.327 nan 8.240 nan 0.000 0.435 104 D N 0.798 121.319 120.400 0.202 0.000 2.144 104 D HA 0.001 4.598 4.640 -0.073 0.000 0.199 104 D C 2.031 178.561 176.300 0.383 0.000 0.984 104 D CA 0.634 54.864 54.000 0.382 0.000 0.834 104 D CB -0.363 40.813 40.800 0.628 0.000 0.955 104 D HN 0.366 nan 8.370 nan 0.000 0.465 105 I N 0.315 121.055 120.570 0.284 0.000 2.208 105 I HA -0.276 3.850 4.170 -0.073 0.000 0.245 105 I C 2.475 178.692 176.117 0.167 0.000 1.097 105 I CA 0.907 62.347 61.300 0.232 0.000 1.363 105 I CB -0.222 37.878 38.000 0.167 0.000 1.051 105 I HN -0.047 nan 8.210 nan 0.000 0.413 106 S N 0.090 115.855 115.700 0.109 0.000 2.383 106 S HA -0.211 4.215 4.470 -0.073 0.000 0.229 106 S C 2.034 176.665 174.600 0.052 0.000 1.030 106 S CA 2.306 60.537 58.200 0.052 0.000 1.002 106 S CB -0.347 62.865 63.200 0.020 0.000 0.829 106 S HN 0.454 nan 8.310 nan 0.000 0.467 107 T N 2.295 116.881 114.554 0.054 0.000 2.821 107 T HA 0.081 4.388 4.350 -0.073 0.000 0.267 107 T C 1.697 176.496 174.700 0.166 0.000 1.046 107 T CA 1.225 63.294 62.100 -0.051 0.000 1.139 107 T CB -0.275 68.394 68.868 -0.332 0.000 0.871 107 T HN 0.319 nan 8.240 nan 0.000 0.454 108 L N 0.255 121.703 121.223 0.375 0.000 2.109 108 L HA 0.061 4.357 4.340 -0.073 0.000 0.207 108 L C 2.375 179.544 176.870 0.497 0.000 1.086 108 L CA 0.899 56.037 54.840 0.497 0.000 0.760 108 L CB -0.446 41.893 42.059 0.466 0.000 0.910 108 L HN 0.228 nan 8.230 nan 0.000 0.437 109 L N -0.540 120.837 121.223 0.258 0.000 2.201 109 L HA -0.160 4.136 4.340 -0.073 0.000 0.212 109 L C 2.717 179.706 176.870 0.199 0.000 1.105 109 L CA 1.366 56.235 54.840 0.048 0.000 0.775 109 L CB -0.350 41.634 42.059 -0.125 0.000 0.913 109 L HN 0.396 nan 8.230 nan 0.000 0.440 110 S N -0.431 115.388 115.700 0.198 0.000 2.496 110 S HA 0.069 4.495 4.470 -0.073 0.000 0.224 110 S C 1.476 176.234 174.600 0.265 0.000 0.996 110 S CA 0.371 58.671 58.200 0.167 0.000 0.927 110 S CB 0.103 63.313 63.200 0.017 0.000 0.774 110 S HN 0.397 nan 8.310 nan 0.000 0.524 111 A N 1.188 124.232 122.820 0.373 0.000 2.816 111 A HA -0.306 3.971 4.320 -0.073 0.000 0.270 111 A C 1.275 178.964 177.584 0.175 0.000 1.413 111 A CA 1.398 53.639 52.037 0.341 0.000 0.866 111 A CB -2.702 16.536 19.000 0.396 0.000 1.032 111 A HN 0.849 nan 8.150 nan 0.000 0.642 112 E N -1.321 118.868 120.200 -0.018 0.000 2.160 112 E HA -0.195 4.112 4.350 -0.073 0.000 0.195 112 E C 0.835 177.298 176.600 -0.228 0.000 0.991 112 E CA 1.654 57.906 56.400 -0.247 0.000 0.810 112 E CB -0.139 29.217 29.700 -0.573 0.000 0.742 112 E HN 0.867 nan 8.360 nan 0.000 0.466 113 Y N 1.330 121.688 120.300 0.096 0.000 2.658 113 Y HA 0.200 4.705 4.550 -0.075 0.000 0.276 113 Y C -0.045 175.954 175.900 0.164 0.000 1.167 113 Y CA -0.566 57.551 58.100 0.028 0.000 1.230 113 Y CB -0.142 38.234 38.460 -0.141 0.000 1.144 113 Y HN -0.028 nan 8.280 nan 0.000 0.529 114 K N 0.431 121.072 120.400 0.403 0.000 2.440 114 K HA 0.066 4.342 4.320 -0.073 0.000 0.270 114 K C 0.160 176.943 176.600 0.304 0.000 0.980 114 K CA 0.113 56.646 56.287 0.410 0.000 0.953 114 K CB 0.673 33.337 32.500 0.273 0.000 0.925 114 K HN 0.144 nan 8.250 nan 0.000 0.497 115 K N 1.002 121.573 120.400 0.285 0.000 2.438 115 K HA 0.045 4.321 4.320 -0.073 0.000 0.205 115 K C -0.483 176.191 176.600 0.124 0.000 1.033 115 K CA -0.229 56.170 56.287 0.187 0.000 1.089 115 K CB 0.142 32.757 32.500 0.190 0.000 0.857 115 K HN 0.810 nan 8.250 nan 0.000 0.522 116 N N -1.309 117.466 118.700 0.125 0.000 3.479 116 N HA 0.010 4.706 4.740 -0.073 0.000 0.336 116 N C 0.196 175.770 175.510 0.108 0.000 1.623 116 N CA -0.700 52.407 53.050 0.096 0.000 0.759 116 N CB 0.184 38.718 38.487 0.078 0.000 2.016 116 N HN -0.176 nan 8.380 nan 0.000 0.637 117 S N -1.426 114.327 115.700 0.088 0.000 2.660 117 S HA 0.217 4.643 4.470 -0.073 0.000 0.227 117 S C -0.012 174.627 174.600 0.066 0.000 0.948 117 S CA -0.886 57.355 58.200 0.067 0.000 0.948 117 S CB -1.352 61.867 63.200 0.031 0.000 0.779 117 S HN 0.440 nan 8.310 nan 0.000 0.487 118 F N 3.034 122.955 119.950 -0.048 0.000 2.629 118 F HA 0.361 4.851 4.527 -0.062 0.000 0.377 118 F C 0.352 176.068 175.800 -0.141 0.000 1.101 118 F CA 0.611 58.539 58.000 -0.120 0.000 1.301 118 F CB 0.433 39.330 39.000 -0.171 0.000 1.062 118 F HN 0.216 nan 8.300 nan 0.000 0.583 119 S N 5.940 121.090 115.700 -0.917 0.000 2.575 119 S HA 0.351 4.777 4.470 -0.073 0.000 0.278 119 S C -1.379 172.702 174.600 -0.864 0.000 1.139 119 S CA -0.744 57.085 58.200 -0.618 0.000 0.954 119 S CB 0.385 63.437 63.200 -0.246 0.000 1.054 119 S HN 0.662 nan 8.310 nan 0.000 0.483 120 W N 4.428 125.506 121.300 -0.370 0.000 2.251 120 W HA 0.309 4.926 4.660 -0.073 0.000 0.327 120 W C -2.027 174.398 176.519 -0.157 0.000 1.361 120 W CA -1.239 55.985 57.345 -0.201 0.000 1.234 120 W CB -0.056 29.421 29.460 0.027 0.000 1.212 120 W HN 0.486 nan 8.180 nan 0.000 0.557 121 P HA 0.012 nan 4.420 nan 0.000 0.267 121 P C -0.261 177.085 177.300 0.077 0.000 1.209 121 P CA -0.153 62.979 63.100 0.053 0.000 0.763 121 P CB 0.516 32.244 31.700 0.046 0.000 0.816 122 S N 2.619 118.344 115.700 0.043 0.000 2.549 122 S HA 0.139 4.565 4.470 -0.073 0.000 0.283 122 S C 0.782 175.394 174.600 0.021 0.000 1.320 122 S CA -0.402 57.819 58.200 0.035 0.000 1.058 122 S CB 0.191 63.404 63.200 0.022 0.000 0.882 122 S HN 0.355 nan 8.310 nan 0.000 0.498 123 L N 1.180 122.411 121.223 0.012 0.000 2.590 123 L HA 0.233 4.529 4.340 -0.073 0.000 0.227 123 L C -0.187 176.682 176.870 -0.002 0.000 1.099 123 L CA -0.150 54.691 54.840 0.002 0.000 0.872 123 L CB -0.613 41.441 42.059 -0.009 0.000 1.088 123 L HN 0.697 nan 8.230 nan 0.000 0.479 124 D N 0.000 120.400 120.400 -0.000 0.000 6.856 124 D HA 0.000 4.596 4.640 -0.073 0.000 0.175 124 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 124 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 124 D HN 0.000 nan 8.370 nan 0.000 0.683