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 1dcp_1_H DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.312 175.328 -0.027 0.000 0.993 6 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 6 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 7 R N 3.680 124.167 120.500 -0.021 0.000 2.604 7 R HA 0.576 4.917 4.340 0.000 0.000 0.281 7 R C -1.203 175.087 176.300 -0.017 0.000 1.020 7 R CA -0.809 55.281 56.100 -0.017 0.000 0.899 7 R CB 1.243 31.541 30.300 -0.003 0.000 1.205 7 R HN 0.558 nan 8.270 nan 0.000 0.450 8 L N 3.797 125.008 121.223 -0.019 0.000 2.601 8 L HA 0.036 4.376 4.340 0.000 0.000 0.277 8 L C 0.899 177.763 176.870 -0.010 0.000 1.219 8 L CA 0.207 55.036 54.840 -0.018 0.000 0.915 8 L CB 0.426 42.472 42.059 -0.021 0.000 1.160 8 L HN 0.764 nan 8.230 nan 0.000 0.494 9 S N 2.444 118.138 115.700 -0.011 0.000 2.632 9 S HA 0.430 4.900 4.470 0.000 0.000 0.267 9 S C 1.151 175.748 174.600 -0.005 0.000 1.276 9 S CA -0.258 57.938 58.200 -0.007 0.000 0.998 9 S CB 1.699 64.894 63.200 -0.008 0.000 0.953 9 S HN 0.672 nan 8.310 nan 0.000 0.547 10 A N 1.086 123.905 122.820 -0.002 0.000 1.940 10 A HA -0.092 4.228 4.320 0.000 0.000 0.219 10 A C 2.168 179.751 177.584 -0.001 0.000 1.176 10 A CA 1.483 53.521 52.037 0.000 0.000 0.631 10 A CB -0.899 18.102 19.000 0.002 0.000 0.814 10 A HN 0.883 nan 8.150 nan 0.000 0.446 11 E N 0.126 120.324 120.200 -0.003 0.000 2.072 11 E HA -0.182 4.168 4.350 0.000 0.000 0.191 11 E C 1.877 178.474 176.600 -0.007 0.000 0.985 11 E CA 1.381 57.779 56.400 -0.004 0.000 0.801 11 E CB -0.420 29.277 29.700 -0.005 0.000 0.750 11 E HN 0.801 nan 8.360 nan 0.000 0.452 12 E N 0.959 121.153 120.200 -0.010 0.000 2.038 12 E HA -0.168 4.182 4.350 0.000 0.000 0.195 12 E C 2.211 178.802 176.600 -0.014 0.000 1.000 12 E CA 1.048 57.439 56.400 -0.015 0.000 0.803 12 E CB -0.126 29.563 29.700 -0.020 0.000 0.750 12 E HN 0.159 nan 8.360 nan 0.000 0.448 13 R N 1.014 121.509 120.500 -0.009 0.000 2.112 13 R HA -0.197 4.143 4.340 0.000 0.000 0.242 13 R C 1.899 178.197 176.300 -0.003 0.000 1.137 13 R CA 1.713 57.809 56.100 -0.005 0.000 0.944 13 R CB -0.699 29.602 30.300 0.002 0.000 0.857 13 R HN 0.229 nan 8.270 nan 0.000 0.435 14 D N 0.901 121.301 120.400 -0.001 0.000 2.158 14 D HA -0.161 4.479 4.640 0.000 0.000 0.197 14 D C 2.125 178.424 176.300 -0.001 0.000 0.995 14 D CA 1.311 55.312 54.000 0.002 0.000 0.846 14 D CB -0.224 40.577 40.800 0.001 0.000 0.941 14 D HN 0.428 nan 8.370 nan 0.000 0.456 15 Q N -0.673 119.124 119.800 -0.006 0.000 2.172 15 Q HA 0.030 4.370 4.340 0.000 0.000 0.200 15 Q C 1.973 177.966 176.000 -0.011 0.000 0.964 15 Q CA 0.747 56.545 55.803 -0.008 0.000 0.855 15 Q CB 0.270 29.001 28.738 -0.012 0.000 0.918 15 Q HN 0.329 nan 8.270 nan 0.000 0.444 16 L N -1.137 120.076 121.223 -0.016 0.000 2.624 16 L HA 0.085 4.425 4.340 0.000 0.000 0.222 16 L C 1.970 178.827 176.870 -0.022 0.000 1.046 16 L CA -0.042 54.784 54.840 -0.024 0.000 0.872 16 L CB -0.015 42.021 42.059 -0.039 0.000 1.190 16 L HN 0.052 nan 8.230 nan 0.000 0.487 17 L N 0.936 122.151 121.223 -0.014 0.000 2.017 17 L HA -0.120 4.220 4.340 0.000 0.000 0.208 17 L C -0.353 176.531 176.870 0.022 0.000 1.073 17 L CA 1.702 56.542 54.840 -0.001 0.000 0.745 17 L CB -1.127 40.938 42.059 0.010 0.000 0.894 17 L HN 0.194 nan 8.230 nan 0.000 0.432 18 P HA -0.186 nan 4.420 nan 0.000 0.216 18 P C 0.766 178.089 177.300 0.038 0.000 1.150 18 P CA 1.597 64.715 63.100 0.031 0.000 0.843 18 P CB -0.366 31.346 31.700 0.021 0.000 0.787 19 N N -0.393 118.324 118.700 0.028 0.000 2.223 19 N HA -0.091 4.649 4.740 0.000 0.000 0.185 19 N C 1.746 177.293 175.510 0.063 0.000 1.016 19 N CA 0.953 54.024 53.050 0.035 0.000 0.863 19 N CB -0.494 38.004 38.487 0.019 0.000 0.983 19 N HN 0.241 nan 8.380 nan 0.000 0.429 20 L N 0.777 122.036 121.223 0.060 0.000 2.162 20 L HA 0.015 4.355 4.340 0.000 0.000 0.205 20 L C 2.642 179.655 176.870 0.239 0.000 1.086 20 L CA 0.487 55.404 54.840 0.129 0.000 0.778 20 L CB -0.271 41.771 42.059 -0.028 0.000 0.928 20 L HN 0.024 nan 8.230 nan 0.000 0.446 21 R N 0.330 120.927 120.500 0.162 0.000 2.112 21 R HA -0.232 4.108 4.340 0.000 0.000 0.242 21 R C 2.356 178.723 176.300 0.112 0.000 1.137 21 R CA 1.751 57.940 56.100 0.147 0.000 0.944 21 R CB -0.519 29.837 30.300 0.093 0.000 0.857 21 R HN 0.375 nan 8.270 nan 0.000 0.435 22 A N 0.301 123.172 122.820 0.086 0.000 2.084 22 A HA -0.137 4.183 4.320 0.000 0.000 0.221 22 A C 1.965 179.587 177.584 0.063 0.000 1.161 22 A CA 1.804 53.877 52.037 0.059 0.000 0.653 22 A CB -0.365 18.663 19.000 0.048 0.000 0.802 22 A HN 0.318 nan 8.150 nan 0.000 0.457 23 V N -4.729 115.255 119.914 0.115 0.000 3.542 23 V HA 0.590 4.710 4.120 0.000 0.000 0.296 23 V C 1.226 177.336 176.094 0.027 0.000 1.364 23 V CA 0.600 62.961 62.300 0.102 0.000 1.118 23 V CB -0.626 31.295 31.823 0.164 0.000 0.972 23 V HN 1.326 nan 8.190 nan 0.000 0.430 24 G N -1.221 107.585 108.800 0.011 0.000 2.192 24 G HA2 -0.211 3.749 3.960 0.000 0.000 0.193 24 G HA3 -0.211 3.749 3.960 0.000 0.000 0.193 24 G C -0.437 174.342 174.900 -0.201 0.000 0.999 24 G CA -0.363 44.647 45.100 -0.150 0.000 0.659 24 G HN 0.485 nan 8.290 nan 0.000 0.503 25 W N 1.981 123.271 121.300 -0.018 0.000 2.322 25 W HA 0.683 5.343 4.660 0.000 0.000 0.307 25 W C 0.221 176.766 176.519 0.044 0.000 1.220 25 W CA -0.526 56.829 57.345 0.018 0.000 1.210 25 W CB 0.735 30.226 29.460 0.051 0.000 1.223 25 W HN -0.015 nan 8.180 nan 0.000 0.511 26 N N 2.522 121.384 118.700 0.269 0.000 2.335 26 N HA 0.270 5.010 4.740 0.000 0.000 0.304 26 N C -0.461 175.200 175.510 0.251 0.000 1.135 26 N CA -0.849 52.328 53.050 0.212 0.000 0.817 26 N CB 1.645 40.219 38.487 0.145 0.000 1.294 26 N HN 0.446 nan 8.380 nan 0.000 0.497 27 E N 0.288 120.588 120.200 0.168 0.000 2.369 27 E HA 0.281 4.631 4.350 0.000 0.000 0.255 27 E C -0.614 176.052 176.600 0.110 0.000 1.172 27 E CA -0.419 56.065 56.400 0.140 0.000 0.932 27 E CB 0.962 30.720 29.700 0.096 0.000 1.040 27 E HN 0.204 nan 8.360 nan 0.000 0.454 28 L N 1.183 122.460 121.223 0.090 0.000 2.346 28 L HA 0.189 4.529 4.340 0.000 0.000 0.276 28 L C -0.511 176.371 176.870 0.020 0.000 1.006 28 L CA -0.179 54.688 54.840 0.043 0.000 0.817 28 L CB 1.744 43.840 42.059 0.062 0.000 1.272 28 L HN 0.415 nan 8.230 nan 0.000 0.421 29 E N 2.982 123.175 120.200 -0.011 0.000 2.493 29 E HA 0.256 4.606 4.350 0.000 0.000 0.255 29 E C 0.911 177.509 176.600 -0.003 0.000 0.999 29 E CA 1.068 57.462 56.400 -0.011 0.000 0.934 29 E CB 0.331 30.014 29.700 -0.028 0.000 0.940 29 E HN 0.888 nan 8.360 nan 0.000 0.473 30 G N 4.471 113.274 108.800 0.006 0.000 3.078 30 G HA2 -0.388 3.572 3.960 0.000 0.000 0.227 30 G HA3 -0.388 3.572 3.960 0.000 0.000 0.227 30 G C 0.566 175.480 174.900 0.022 0.000 1.306 30 G CA 0.306 45.413 45.100 0.011 0.000 0.841 30 G HN 0.542 nan 8.290 nan 0.000 0.530 31 R N 1.474 121.991 120.500 0.027 0.000 2.438 31 R HA 0.371 4.711 4.340 0.000 0.000 0.287 31 R C -0.593 175.739 176.300 0.053 0.000 1.077 31 R CA -0.049 56.078 56.100 0.044 0.000 1.034 31 R CB 0.500 30.832 30.300 0.054 0.000 0.993 31 R HN 0.243 nan 8.270 nan 0.000 0.459 32 D N 2.570 123.004 120.400 0.056 0.000 2.551 32 D HA 0.278 4.918 4.640 0.000 0.000 0.223 32 D C -1.198 175.145 176.300 0.072 0.000 1.144 32 D CA 0.214 54.248 54.000 0.056 0.000 1.025 32 D CB 0.086 40.912 40.800 0.044 0.000 1.085 32 D HN 0.558 nan 8.370 nan 0.000 0.506 33 A N 2.060 124.936 122.820 0.092 0.000 2.568 33 A HA 0.768 5.088 4.320 0.000 0.000 0.291 33 A C -1.023 176.667 177.584 0.176 0.000 1.159 33 A CA -0.822 51.291 52.037 0.127 0.000 0.679 33 A CB 0.879 19.967 19.000 0.146 0.000 1.285 33 A HN 0.401 nan 8.150 nan 0.000 0.428 34 I N -2.998 117.724 120.570 0.255 0.000 2.934 34 I HA 0.959 5.129 4.170 0.000 0.000 0.306 34 I C -0.977 175.513 176.117 0.622 0.000 1.110 34 I CA -0.818 60.721 61.300 0.398 0.000 1.019 34 I CB 2.181 40.409 38.000 0.380 0.000 1.227 34 I HN 0.742 nan 8.210 nan 0.000 0.434 35 F N 2.820 123.031 119.950 0.435 0.000 2.662 35 F HA 0.766 5.293 4.527 0.000 0.000 0.312 35 F C -1.420 174.325 175.800 -0.092 0.000 1.113 35 F CA -0.544 57.608 58.000 0.254 0.000 0.951 35 F CB 2.038 41.110 39.000 0.119 0.000 1.344 35 F HN 0.802 nan 8.300 nan 0.000 0.462 36 K N 3.338 122.950 120.400 -1.312 0.000 2.609 36 K HA 0.230 4.550 4.320 0.000 0.000 0.261 36 K C -2.174 173.701 176.600 -1.208 0.000 0.945 36 K CA -0.643 54.841 56.287 -1.338 0.000 0.898 36 K CB 1.467 32.862 32.500 -1.843 0.000 1.349 36 K HN 0.782 nan 8.250 nan 0.000 0.420 37 Q N 3.337 122.631 119.800 -0.844 0.000 2.243 37 Q HA 0.435 4.775 4.340 0.000 0.000 0.252 37 Q C -0.972 174.719 176.000 -0.515 0.000 0.909 37 Q CA -0.430 55.225 55.803 -0.246 0.000 0.922 37 Q CB 0.981 29.748 28.738 0.048 0.000 1.215 37 Q HN 0.294 nan 8.270 nan 0.000 0.427 38 F N 0.976 120.907 119.950 -0.031 0.000 2.529 38 F HA 0.353 4.880 4.527 0.000 0.000 0.320 38 F C -0.372 175.352 175.800 -0.126 0.000 1.118 38 F CA -0.785 57.046 58.000 -0.281 0.000 0.915 38 F CB 1.670 40.463 39.000 -0.345 0.000 1.161 38 F HN 0.534 nan 8.300 nan 0.000 0.445 39 H N 2.954 121.749 119.070 -0.458 0.000 2.538 39 H HA 0.663 5.219 4.556 0.000 0.000 0.353 39 H C -1.023 173.939 175.328 -0.609 0.000 1.109 39 H CA -1.293 54.562 56.048 -0.322 0.000 1.192 39 H CB 1.408 31.072 29.762 -0.163 0.000 1.555 39 H HN 0.354 nan 8.280 nan 0.000 0.518 40 F N -0.028 119.916 119.950 -0.010 0.000 2.740 40 F HA 0.387 4.914 4.527 0.000 0.000 0.357 40 F C 1.686 177.453 175.800 -0.055 0.000 1.141 40 F CA -0.933 57.029 58.000 -0.064 0.000 1.044 40 F CB 1.025 39.939 39.000 -0.143 0.000 1.430 40 F HN 0.310 nan 8.300 nan 0.000 0.518 41 K N -0.546 119.950 120.400 0.159 0.000 2.057 41 K HA -0.042 4.278 4.320 0.000 0.000 0.206 41 K C -0.588 176.041 176.600 0.048 0.000 1.050 41 K CA 1.703 58.043 56.287 0.088 0.000 0.935 41 K CB -0.176 32.367 32.500 0.072 0.000 0.715 41 K HN 0.713 nan 8.250 nan 0.000 0.439 42 D N -2.906 117.464 120.400 -0.050 0.000 2.825 42 D HA -0.005 4.635 4.640 0.000 0.000 0.327 42 D C 0.287 176.325 176.300 -0.436 0.000 1.277 42 D CA -0.758 53.074 54.000 -0.280 0.000 0.950 42 D CB -0.268 40.500 40.800 -0.052 0.000 1.438 42 D HN -0.159 nan 8.370 nan 0.000 0.526 43 F N 0.642 120.134 119.950 -0.763 0.000 2.113 43 F HA -0.034 4.493 4.527 0.000 0.000 0.297 43 F C 1.932 177.605 175.800 -0.211 0.000 1.103 43 F CA 1.683 59.391 58.000 -0.487 0.000 1.248 43 F CB -0.304 38.492 39.000 -0.340 0.000 0.999 43 F HN 0.423 nan 8.300 nan 0.000 0.475 44 N N 0.709 119.311 118.700 -0.164 0.000 2.037 44 N HA -0.286 4.454 4.740 0.000 0.000 0.196 44 N C 2.186 177.535 175.510 -0.269 0.000 1.034 44 N CA 1.884 54.828 53.050 -0.176 0.000 0.861 44 N CB -0.296 38.157 38.487 -0.056 0.000 1.039 44 N HN 0.316 nan 8.380 nan 0.000 0.427 45 R N 0.131 120.475 120.500 -0.262 0.000 2.075 45 R HA -0.007 4.333 4.340 0.000 0.000 0.232 45 R C 2.308 178.249 176.300 -0.598 0.000 1.126 45 R CA 1.411 57.318 56.100 -0.323 0.000 0.963 45 R CB -0.267 29.914 30.300 -0.199 0.000 0.858 45 R HN 0.286 nan 8.270 nan 0.000 0.435 46 A N -0.197 122.224 122.820 -0.666 0.000 1.898 46 A HA -0.167 4.153 4.320 0.000 0.000 0.216 46 A C 1.933 179.184 177.584 -0.555 0.000 1.181 46 A CA 1.024 52.602 52.037 -0.766 0.000 0.620 46 A CB -0.615 18.132 19.000 -0.422 0.000 0.819 46 A HN 0.373 nan 8.150 nan 0.000 0.442 47 F N 1.017 120.468 119.950 -0.830 0.000 2.146 47 F HA 0.016 4.543 4.527 0.000 0.000 0.298 47 F C 2.419 177.951 175.800 -0.447 0.000 1.096 47 F CA 1.101 58.660 58.000 -0.735 0.000 1.275 47 F CB -0.704 37.702 39.000 -0.991 0.000 1.008 47 F HN 0.231 nan 8.300 nan 0.000 0.480 48 G N -0.394 108.181 108.800 -0.375 0.000 2.446 48 G HA2 -0.358 3.602 3.960 0.000 0.000 0.217 48 G HA3 -0.358 3.602 3.960 0.000 0.000 0.217 48 G C 1.696 176.409 174.900 -0.311 0.000 1.168 48 G CA 0.915 45.835 45.100 -0.299 0.000 0.771 48 G HN 0.408 nan 8.290 nan 0.000 0.551 49 F N 1.166 120.807 119.950 -0.515 0.000 2.065 49 F HA -0.097 4.430 4.527 0.000 0.000 0.298 49 F C 2.742 178.331 175.800 -0.352 0.000 1.112 49 F CA 2.082 59.806 58.000 -0.459 0.000 1.212 49 F CB -0.364 38.178 39.000 -0.764 0.000 0.975 49 F HN 0.119 nan 8.300 nan 0.000 0.476 50 M N -0.203 118.967 119.600 -0.717 0.000 2.108 50 M HA -0.248 4.232 4.480 0.000 0.000 0.261 50 M C 2.042 178.016 176.300 -0.544 0.000 1.066 50 M CA 2.409 57.212 55.300 -0.828 0.000 1.107 50 M CB -0.628 31.315 32.600 -1.095 0.000 1.356 50 M HN 0.184 nan 8.290 nan 0.000 0.406 51 T N -0.220 113.934 114.554 -0.666 0.000 2.720 51 T HA -0.145 4.205 4.350 0.000 0.000 0.268 51 T C 1.757 176.327 174.700 -0.215 0.000 1.037 51 T CA 1.263 63.098 62.100 -0.441 0.000 1.144 51 T CB -0.243 68.367 68.868 -0.431 0.000 0.864 51 T HN 0.400 nan 8.240 nan 0.000 0.444 52 R N 0.288 120.678 120.500 -0.183 0.000 2.092 52 R HA 0.001 4.341 4.340 0.000 0.000 0.231 52 R C 2.464 178.797 176.300 0.054 0.000 1.119 52 R CA 0.836 56.920 56.100 -0.028 0.000 0.970 52 R CB -0.517 29.798 30.300 0.024 0.000 0.864 52 R HN 0.256 nan 8.270 nan 0.000 0.440 53 V N 0.912 120.803 119.914 -0.037 0.000 2.453 53 V HA -0.181 3.939 4.120 0.000 0.000 0.247 53 V C 2.421 178.481 176.094 -0.057 0.000 1.048 53 V CA 1.794 64.106 62.300 0.020 0.000 1.049 53 V CB -0.547 31.225 31.823 -0.086 0.000 0.672 53 V HN 0.365 nan 8.190 nan 0.000 0.457 54 A N 0.029 122.864 122.820 0.026 0.000 1.877 54 A HA -0.177 4.143 4.320 0.000 0.000 0.216 54 A C 2.223 179.766 177.584 -0.070 0.000 1.186 54 A CA 1.808 53.860 52.037 0.025 0.000 0.620 54 A CB -0.583 18.468 19.000 0.085 0.000 0.822 54 A HN 0.479 nan 8.150 nan 0.000 0.443 55 L N -0.957 120.216 121.223 -0.083 0.000 2.021 55 L HA -0.292 4.048 4.340 0.000 0.000 0.215 55 L C 2.982 179.736 176.870 -0.193 0.000 1.074 55 L CA 1.682 56.459 54.840 -0.105 0.000 0.760 55 L CB -0.554 41.458 42.059 -0.078 0.000 0.889 55 L HN 0.390 nan 8.230 nan 0.000 0.433 56 Q N -0.379 119.225 119.800 -0.326 0.000 2.050 56 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 56 Q C 2.370 178.130 176.000 -0.400 0.000 0.980 56 Q CA 1.942 57.421 55.803 -0.540 0.000 0.840 56 Q CB -0.474 27.620 28.738 -1.073 0.000 0.898 56 Q HN 0.541 nan 8.270 nan 0.000 0.424 57 A N 1.149 123.755 122.820 -0.357 0.000 1.892 57 A HA -0.230 4.090 4.320 0.000 0.000 0.218 57 A C 2.028 179.346 177.584 -0.444 0.000 1.188 57 A CA 1.786 53.553 52.037 -0.450 0.000 0.631 57 A CB -0.433 18.327 19.000 -0.399 0.000 0.822 57 A HN 0.297 nan 8.150 nan 0.000 0.447 58 E N -0.474 119.605 120.200 -0.201 0.000 2.047 58 E HA -0.185 4.165 4.350 0.000 0.000 0.191 58 E C 2.062 178.597 176.600 -0.108 0.000 0.987 58 E CA 1.372 57.732 56.400 -0.068 0.000 0.799 58 E CB -0.366 29.332 29.700 -0.003 0.000 0.752 58 E HN 0.736 nan 8.360 nan 0.000 0.449 59 K N 0.818 121.131 120.400 -0.146 0.000 2.059 59 K HA -0.171 4.149 4.320 0.000 0.000 0.212 59 K C 2.088 178.604 176.600 -0.141 0.000 1.050 59 K CA 1.437 57.639 56.287 -0.142 0.000 0.927 59 K CB -0.129 32.263 32.500 -0.181 0.000 0.714 59 K HN 0.071 nan 8.250 nan 0.000 0.447 60 L N -0.347 120.764 121.223 -0.187 0.000 2.477 60 L HA 0.052 4.392 4.340 0.000 0.000 0.220 60 L C 0.201 176.997 176.870 -0.124 0.000 1.106 60 L CA 0.181 54.925 54.840 -0.161 0.000 0.851 60 L CB -0.101 41.842 42.059 -0.193 0.000 0.994 60 L HN 0.320 nan 8.230 nan 0.000 0.462 61 D N 0.507 120.811 120.400 -0.159 0.000 2.746 61 D HA -0.267 4.373 4.640 0.000 0.000 0.241 61 D C -0.351 175.912 176.300 -0.063 0.000 1.140 61 D CA 0.739 54.697 54.000 -0.069 0.000 0.707 61 D CB -1.000 39.817 40.800 0.029 0.000 1.034 61 D HN 0.457 nan 8.370 nan 0.000 0.423 62 H N 0.076 118.835 119.070 -0.519 0.000 3.042 62 H HA 0.543 5.099 4.556 0.000 0.000 0.345 62 H C -1.136 173.787 175.328 -0.674 0.000 1.052 62 H CA -0.563 55.255 56.048 -0.383 0.000 1.311 62 H CB 0.888 30.497 29.762 -0.255 0.000 1.810 62 H HN 0.206 nan 8.280 nan 0.000 0.505 63 H N 4.095 122.877 119.070 -0.480 0.000 2.637 63 H HA 0.392 4.948 4.556 0.000 0.000 0.363 63 H C -2.257 172.803 175.328 -0.446 0.000 1.131 63 H CA -1.751 54.059 56.048 -0.398 0.000 1.183 63 H CB 1.511 31.117 29.762 -0.260 0.000 1.637 63 H HN 0.465 nan 8.280 nan 0.000 0.531 64 P HA 0.167 nan 4.420 nan 0.000 0.276 64 P C -0.782 176.360 177.300 -0.263 0.000 1.261 64 P CA -0.693 62.185 63.100 -0.371 0.000 0.800 64 P CB 1.331 32.633 31.700 -0.665 0.000 1.066 65 E N 0.659 120.869 120.200 0.015 0.000 2.109 65 E HA 0.337 4.687 4.350 0.000 0.000 0.278 65 E C -0.867 175.959 176.600 0.377 0.000 0.954 65 E CA -0.447 56.063 56.400 0.185 0.000 0.779 65 E CB 0.613 30.467 29.700 0.257 0.000 1.093 65 E HN 0.402 nan 8.360 nan 0.000 0.401 66 W N 3.447 124.911 121.300 0.274 0.000 2.950 66 W HA 0.664 5.324 4.660 0.000 0.000 0.340 66 W C -1.775 174.968 176.519 0.374 0.000 1.139 66 W CA -2.159 55.379 57.345 0.321 0.000 1.188 66 W CB -0.024 29.590 29.460 0.257 0.000 1.426 66 W HN 0.346 nan 8.180 nan 0.000 0.531 67 F N 3.510 123.717 119.950 0.430 0.000 2.556 67 F HA 0.525 5.052 4.527 0.000 0.000 0.314 67 F C -0.993 174.878 175.800 0.118 0.000 1.106 67 F CA -0.845 57.310 58.000 0.259 0.000 0.911 67 F CB 1.556 40.751 39.000 0.325 0.000 1.190 67 F HN 0.557 nan 8.300 nan 0.000 0.448 68 N N 5.215 123.458 118.700 -0.762 0.000 2.249 68 N HA 0.632 5.372 4.740 0.000 0.000 0.296 68 N C -2.367 172.712 175.510 -0.718 0.000 1.051 68 N CA -0.482 52.216 53.050 -0.586 0.000 0.815 68 N CB 2.514 40.853 38.487 -0.247 0.000 1.487 68 N HN 0.493 nan 8.380 nan 0.000 0.475 69 V N 4.332 124.000 119.914 -0.409 0.000 2.488 69 V HA 0.294 4.414 4.120 0.000 0.000 0.293 69 V C 0.136 176.259 176.094 0.048 0.000 1.027 69 V CA -0.596 61.592 62.300 -0.186 0.000 0.862 69 V CB 0.155 31.933 31.823 -0.074 0.000 1.008 69 V HN 0.926 nan 8.190 nan 0.000 0.428 70 Y N 5.011 125.278 120.300 -0.055 0.000 2.798 70 Y HA -0.435 4.115 4.550 0.000 0.000 0.472 70 Y C 1.654 177.675 175.900 0.203 0.000 1.128 70 Y CA 2.600 60.726 58.100 0.043 0.000 2.775 70 Y CB -0.644 37.804 38.460 -0.021 0.000 1.152 70 Y HN 0.877 nan 8.280 nan 0.000 0.616 71 N N 1.922 120.531 118.700 -0.152 0.000 2.235 71 N HA 0.144 4.884 4.740 0.000 0.000 0.209 71 N C -0.904 174.595 175.510 -0.018 0.000 1.122 71 N CA 0.319 53.273 53.050 -0.160 0.000 0.845 71 N CB 0.107 38.490 38.487 -0.174 0.000 1.004 71 N HN 0.541 nan 8.380 nan 0.000 0.499 72 K N 0.363 120.718 120.400 -0.076 0.000 2.221 72 K HA 0.559 4.879 4.320 0.000 0.000 0.258 72 K C -1.062 175.498 176.600 -0.066 0.000 0.944 72 K CA -0.835 55.364 56.287 -0.147 0.000 0.823 72 K CB 2.858 35.178 32.500 -0.300 0.000 1.113 72 K HN -0.172 nan 8.250 nan 0.000 0.431 73 V N 3.325 123.296 119.914 0.095 0.000 2.482 73 V HA 0.243 4.363 4.120 0.000 0.000 0.295 73 V C -0.917 175.365 176.094 0.313 0.000 1.026 73 V CA -1.054 61.364 62.300 0.197 0.000 0.856 73 V CB 1.282 33.372 31.823 0.445 0.000 1.001 73 V HN 0.732 nan 8.190 nan 0.000 0.424 74 H N 4.997 124.351 119.070 0.473 0.000 2.466 74 H HA 0.738 5.294 4.556 0.000 0.000 0.338 74 H C -0.578 174.982 175.328 0.386 0.000 1.091 74 H CA -0.752 55.489 56.048 0.322 0.000 1.207 74 H CB 2.171 32.231 29.762 0.497 0.000 1.466 74 H HN 0.530 nan 8.280 nan 0.000 0.493 75 I N 1.703 122.426 120.570 0.255 0.000 2.769 75 I HA 0.301 4.471 4.170 0.000 0.000 0.298 75 I C -0.302 176.048 176.117 0.388 0.000 1.128 75 I CA -0.615 60.944 61.300 0.432 0.000 1.031 75 I CB 2.665 40.995 38.000 0.550 0.000 1.235 75 I HN 0.386 nan 8.210 nan 0.000 0.423 76 T N 5.727 120.579 114.554 0.496 0.000 2.893 76 T HA 0.731 5.081 4.350 0.000 0.000 0.293 76 T C -0.665 174.248 174.700 0.355 0.000 1.027 76 T CA -0.608 61.799 62.100 0.513 0.000 0.988 76 T CB 2.006 71.152 68.868 0.463 0.000 1.043 76 T HN 0.291 nan 8.240 nan 0.000 0.461 77 L N 1.732 123.147 121.223 0.319 0.000 2.408 77 L HA 0.869 5.209 4.340 0.000 0.000 0.268 77 L C -0.198 176.744 176.870 0.119 0.000 0.986 77 L CA -0.670 54.266 54.840 0.160 0.000 0.820 77 L CB 2.204 44.325 42.059 0.104 0.000 1.303 77 L HN 0.670 nan 8.230 nan 0.000 0.411 78 S N 0.274 116.001 115.700 0.045 0.000 2.615 78 S HA 0.661 5.132 4.470 0.000 0.000 0.269 78 S C -1.270 173.277 174.600 -0.088 0.000 1.161 78 S CA -0.396 57.816 58.200 0.021 0.000 0.817 78 S CB 2.260 65.496 63.200 0.061 0.000 1.131 78 S HN 0.546 nan 8.310 nan 0.000 0.467 79 T N 2.201 116.724 114.554 -0.053 0.000 2.779 79 T HA 0.397 4.747 4.350 0.000 0.000 0.280 79 T C 0.459 175.095 174.700 -0.105 0.000 0.987 79 T CA -0.367 61.688 62.100 -0.075 0.000 0.966 79 T CB 1.016 69.917 68.868 0.054 0.000 0.933 79 T HN 0.679 nan 8.240 nan 0.000 0.442 80 H N 1.355 120.472 119.070 0.079 0.000 2.333 80 H HA -0.011 4.545 4.556 0.000 0.000 0.302 80 H C 2.042 177.397 175.328 0.045 0.000 1.075 80 H CA 1.096 57.173 56.048 0.048 0.000 1.348 80 H CB 0.378 30.157 29.762 0.029 0.000 1.393 80 H HN 0.661 nan 8.280 nan 0.000 0.509 81 E N 0.357 120.643 120.200 0.143 0.000 2.095 81 E HA -0.276 4.074 4.350 0.000 0.000 0.212 81 E C 2.318 178.957 176.600 0.066 0.000 1.044 81 E CA 1.979 58.433 56.400 0.089 0.000 0.857 81 E CB -0.209 29.527 29.700 0.061 0.000 0.764 81 E HN 0.660 nan 8.360 nan 0.000 0.462 82 C N -1.746 117.586 119.300 0.052 0.000 2.673 82 C HA 0.689 5.149 4.460 0.000 0.000 0.264 82 C C 1.727 176.745 174.990 0.045 0.000 1.304 82 C CA -0.115 58.925 59.018 0.037 0.000 1.727 82 C CB 0.064 27.814 27.740 0.017 0.000 1.932 82 C HN 0.497 nan 8.230 nan 0.000 0.563 83 A N -0.421 122.440 122.820 0.068 0.000 3.383 83 A HA 0.169 4.489 4.320 0.000 0.000 0.264 83 A C 0.835 178.458 177.584 0.065 0.000 1.154 83 A CA 1.539 53.624 52.037 0.080 0.000 1.179 83 A CB -2.019 17.023 19.000 0.071 0.000 1.133 83 A HN 1.853 nan 8.150 nan 0.000 0.933 84 G N -2.079 106.748 108.800 0.045 0.000 3.021 84 G HA2 0.632 4.592 3.960 0.000 0.000 0.290 84 G HA3 0.632 4.592 3.960 0.000 0.000 0.290 84 G C -0.345 174.570 174.900 0.025 0.000 1.291 84 G CA -0.471 44.652 45.100 0.039 0.000 0.834 84 G HN 0.736 nan 8.290 nan 0.000 0.564 85 L N 0.943 122.177 121.223 0.020 0.000 2.467 85 L HA 0.491 4.831 4.340 0.000 0.000 0.270 85 L C 0.877 177.734 176.870 -0.023 0.000 1.205 85 L CA 0.080 54.922 54.840 0.003 0.000 0.828 85 L CB 1.216 43.276 42.059 0.001 0.000 1.101 85 L HN 0.718 nan 8.230 nan 0.000 0.479 86 S N -0.635 115.031 115.700 -0.056 0.000 2.625 86 S HA 0.272 4.742 4.470 0.000 0.000 0.271 86 S C 0.331 174.851 174.600 -0.132 0.000 1.161 86 S CA -0.580 57.566 58.200 -0.090 0.000 0.820 86 S CB 1.465 64.603 63.200 -0.103 0.000 1.137 86 S HN 0.695 nan 8.310 nan 0.000 0.470 87 E N 1.925 122.047 120.200 -0.130 0.000 2.086 87 E HA -0.283 4.067 4.350 0.000 0.000 0.200 87 E C 2.107 178.591 176.600 -0.192 0.000 1.012 87 E CA 1.671 57.988 56.400 -0.137 0.000 0.812 87 E CB -0.583 29.051 29.700 -0.109 0.000 0.743 87 E HN 0.696 nan 8.360 nan 0.000 0.453 88 R N 1.581 121.907 120.500 -0.289 0.000 2.096 88 R HA -0.231 4.109 4.340 0.000 0.000 0.240 88 R C 1.382 177.471 176.300 -0.353 0.000 1.139 88 R CA 2.059 57.904 56.100 -0.425 0.000 0.952 88 R CB -1.040 28.817 30.300 -0.738 0.000 0.854 88 R HN 0.216 nan 8.270 nan 0.000 0.436 89 D N 1.458 121.683 120.400 -0.291 0.000 2.106 89 D HA -0.146 4.494 4.640 0.000 0.000 0.191 89 D C 2.194 178.393 176.300 -0.169 0.000 0.997 89 D CA 1.604 55.536 54.000 -0.113 0.000 0.834 89 D CB -0.129 40.634 40.800 -0.063 0.000 0.956 89 D HN 0.225 nan 8.370 nan 0.000 0.448 90 I N 1.652 122.119 120.570 -0.170 0.000 2.127 90 I HA -0.277 3.893 4.170 0.000 0.000 0.241 90 I C 1.859 177.888 176.117 -0.147 0.000 1.075 90 I CA 1.278 62.475 61.300 -0.171 0.000 1.334 90 I CB -1.355 36.569 38.000 -0.128 0.000 1.040 90 I HN 0.129 nan 8.210 nan 0.000 0.405 91 N N 1.221 119.847 118.700 -0.122 0.000 2.166 91 N HA -0.195 4.545 4.740 0.000 0.000 0.186 91 N C 1.963 177.452 175.510 -0.035 0.000 1.019 91 N CA 0.619 53.623 53.050 -0.076 0.000 0.856 91 N CB -0.299 38.139 38.487 -0.083 0.000 0.993 91 N HN 0.185 nan 8.380 nan 0.000 0.426 92 L N 1.507 122.691 121.223 -0.065 0.000 2.056 92 L HA 0.021 4.361 4.340 0.000 0.000 0.207 92 L C 2.330 179.224 176.870 0.040 0.000 1.078 92 L CA 1.224 56.062 54.840 -0.005 0.000 0.749 92 L CB -0.766 41.280 42.059 -0.021 0.000 0.901 92 L HN 0.163 nan 8.230 nan 0.000 0.433 93 A N -1.478 121.265 122.820 -0.128 0.000 1.933 93 A HA -0.173 4.147 4.320 0.000 0.000 0.218 93 A C 2.357 179.906 177.584 -0.057 0.000 1.175 93 A CA 1.890 53.764 52.037 -0.272 0.000 0.628 93 A CB -0.876 17.633 19.000 -0.819 0.000 0.814 93 A HN 0.528 nan 8.150 nan 0.000 0.444 94 S N -1.046 114.624 115.700 -0.050 0.000 2.382 94 S HA -0.127 4.343 4.470 0.000 0.000 0.228 94 S C 1.652 176.304 174.600 0.086 0.000 1.027 94 S CA 1.447 59.661 58.200 0.023 0.000 0.991 94 S CB -0.499 62.705 63.200 0.006 0.000 0.823 94 S HN 0.634 nan 8.310 nan 0.000 0.469 95 F N 2.447 122.395 119.950 -0.003 0.000 2.060 95 F HA -0.031 4.496 4.527 0.000 0.000 0.295 95 F C 1.890 177.730 175.800 0.066 0.000 1.120 95 F CA 1.109 59.116 58.000 0.011 0.000 1.205 95 F CB -0.495 38.486 39.000 -0.031 0.000 0.986 95 F HN 0.059 nan 8.300 nan 0.000 0.470 96 I N 0.515 121.217 120.570 0.219 0.000 2.229 96 I HA -0.350 3.820 4.170 0.000 0.000 0.250 96 I C 2.311 178.534 176.117 0.176 0.000 1.096 96 I CA 1.533 62.957 61.300 0.207 0.000 1.358 96 I CB -0.636 37.605 38.000 0.400 0.000 1.047 96 I HN 0.260 nan 8.210 nan 0.000 0.422 97 E N 0.414 120.741 120.200 0.212 0.000 2.047 97 E HA -0.269 4.082 4.350 0.000 0.000 0.191 97 E C 2.086 178.727 176.600 0.068 0.000 0.987 97 E CA 1.087 57.625 56.400 0.229 0.000 0.799 97 E CB -0.377 29.484 29.700 0.268 0.000 0.752 97 E HN 0.585 nan 8.360 nan 0.000 0.449 98 Q N 0.701 120.465 119.800 -0.060 0.000 2.112 98 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 98 Q C 2.226 178.121 176.000 -0.175 0.000 0.987 98 Q CA 1.714 57.432 55.803 -0.141 0.000 0.858 98 Q CB 0.150 28.740 28.738 -0.246 0.000 0.905 98 Q HN 0.097 nan 8.270 nan 0.000 0.420 99 V N 0.400 120.151 119.914 -0.272 0.000 2.283 99 V HA -0.216 3.904 4.120 0.000 0.000 0.243 99 V C 2.348 178.481 176.094 0.066 0.000 1.039 99 V CA 1.538 63.749 62.300 -0.148 0.000 1.016 99 V CB -1.230 30.474 31.823 -0.198 0.000 0.650 99 V HN 0.500 nan 8.190 nan 0.000 0.449 100 A N 0.235 123.131 122.820 0.126 0.000 1.896 100 A HA -0.260 4.060 4.320 0.000 0.000 0.220 100 A C 2.408 180.034 177.584 0.071 0.000 1.206 100 A CA 2.613 54.678 52.037 0.048 0.000 0.647 100 A CB -1.092 17.956 19.000 0.081 0.000 0.828 100 A HN 0.327 nan 8.150 nan 0.000 0.455 101 V N 0.574 120.525 119.914 0.062 0.000 2.380 101 V HA -0.288 3.832 4.120 0.000 0.000 0.251 101 V C 3.009 179.122 176.094 0.031 0.000 1.063 101 V CA 2.568 64.892 62.300 0.040 0.000 1.055 101 V CB -0.952 30.889 31.823 0.030 0.000 0.657 101 V HN 0.893 nan 8.190 nan 0.000 0.455 102 S N -0.605 115.110 115.700 0.025 0.000 2.348 102 S HA -0.128 4.342 4.470 0.000 0.000 0.221 102 S C 1.048 175.669 174.600 0.035 0.000 1.033 102 S CA 0.817 59.029 58.200 0.019 0.000 1.010 102 S CB -0.441 62.759 63.200 -0.001 0.000 0.891 102 S HN 0.415 nan 8.310 nan 0.000 0.442 103 M N 3.221 122.859 119.600 0.063 0.000 2.303 103 M HA 0.192 4.672 4.480 0.000 0.000 0.350 103 M C 0.443 176.805 176.300 0.103 0.000 1.518 103 M CA 0.399 55.745 55.300 0.077 0.000 1.070 103 M CB 0.720 33.363 32.600 0.072 0.000 1.910 103 M HN 0.616 nan 8.290 nan 0.000 0.458 104 T N 0.000 114.593 114.554 0.065 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.134 62.100 0.056 0.000 1.349 104 T CB 0.000 68.887 68.868 0.031 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658