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 1sd7_1_B DATA FIRST_RESID 5 DATA SEQUENCE TYEISSAEWE VXNIIWXKKY ASANNIIEEI QXQKDWSPKT IRTLITRLYK DATA SEQUENCE KGFIDRKKDN KIFQYYSLVE ESDIKYKTSK NFINKVYKGG FNSLVLNFVE DATA SEQUENCE KEDLSQDEIE ELRNILNK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.895 174.700 0.324 0.000 1.109 5 T CA 0.000 62.282 62.100 0.303 0.000 1.349 5 T CB 0.000 68.979 68.868 0.185 0.000 0.612 6 Y N 1.082 121.575 120.300 0.321 0.000 3.131 6 Y HA 0.156 4.707 4.550 0.001 0.000 0.219 6 Y C -0.306 175.685 175.900 0.151 0.000 0.822 6 Y CA -0.619 57.592 58.100 0.186 0.000 1.134 6 Y CB 0.372 38.922 38.460 0.150 0.000 1.168 6 Y HN 0.696 nan 8.280 nan 0.000 0.560 7 E N 1.760 122.076 120.200 0.194 0.000 1.121 7 E HA -0.240 4.110 4.350 0.001 0.000 0.340 7 E C 0.039 176.677 176.600 0.063 0.000 1.411 7 E CA 1.385 57.866 56.400 0.135 0.000 1.268 7 E CB -0.166 29.609 29.700 0.124 0.000 0.516 7 E HN 0.754 nan 8.360 nan 0.000 0.350 8 I N -0.518 119.994 120.570 -0.095 0.000 2.664 8 I HA 0.410 4.581 4.170 0.001 0.000 0.308 8 I C 0.759 176.805 176.117 -0.119 0.000 0.984 8 I CA -0.573 60.555 61.300 -0.287 0.000 1.213 8 I CB 1.610 39.119 38.000 -0.818 0.000 1.379 8 I HN 0.367 nan 8.210 nan 0.000 0.501 9 S N 2.736 118.376 115.700 -0.100 0.000 2.681 9 S HA 0.178 4.648 4.470 0.001 0.000 0.270 9 S C 1.229 175.951 174.600 0.202 0.000 1.209 9 S CA -0.052 58.184 58.200 0.061 0.000 0.988 9 S CB 1.365 64.566 63.200 0.002 0.000 1.006 9 S HN 0.894 nan 8.310 nan 0.000 0.558 10 S N 0.815 116.671 115.700 0.259 0.000 2.399 10 S HA -0.098 4.373 4.470 0.001 0.000 0.231 10 S C 1.936 176.718 174.600 0.302 0.000 1.022 10 S CA 0.854 59.247 58.200 0.321 0.000 0.983 10 S CB -1.257 62.072 63.200 0.214 0.000 0.803 10 S HN 1.106 nan 8.310 nan 0.000 0.480 11 A N 1.847 124.780 122.820 0.188 0.000 1.872 11 A HA 0.007 4.328 4.320 0.001 0.000 0.214 11 A C 2.155 179.806 177.584 0.111 0.000 1.187 11 A CA 1.306 53.458 52.037 0.192 0.000 0.614 11 A CB -0.796 18.071 19.000 -0.221 0.000 0.826 11 A HN 0.613 nan 8.150 nan 0.000 0.442 12 E N -1.159 119.011 120.200 -0.050 0.000 2.097 12 E HA -0.269 4.081 4.350 0.001 0.000 0.196 12 E C 1.748 178.245 176.600 -0.172 0.000 1.000 12 E CA 1.505 57.790 56.400 -0.191 0.000 0.804 12 E CB -0.269 29.221 29.700 -0.350 0.000 0.740 12 E HN 0.836 nan 8.360 nan 0.000 0.454 13 W N 0.931 122.212 121.300 -0.030 0.000 2.342 13 W HA -0.184 4.476 4.660 0.001 0.000 0.297 13 W C 2.387 178.941 176.519 0.058 0.000 1.213 13 W CA 0.879 58.236 57.345 0.020 0.000 1.251 13 W CB 0.018 29.511 29.460 0.054 0.000 1.136 13 W HN 0.111 nan 8.180 nan 0.000 0.526 14 E N -0.062 120.329 120.200 0.318 0.000 2.110 14 E HA -0.121 4.229 4.350 0.001 0.000 0.193 14 E C 1.018 177.710 176.600 0.154 0.000 0.988 14 E CA 0.805 57.346 56.400 0.234 0.000 0.804 14 E CB -0.296 29.567 29.700 0.273 0.000 0.745 14 E HN -0.157 nan 8.360 nan 0.000 0.458 18 I N 0.875 121.519 120.570 0.124 0.000 2.927 18 I HA 0.085 4.256 4.170 0.001 0.000 0.268 18 I C 1.600 177.759 176.117 0.071 0.000 1.153 18 I CA 0.331 61.685 61.300 0.090 0.000 1.459 18 I CB 0.214 38.244 38.000 0.050 0.000 1.149 18 I HN -0.066 nan 8.210 nan 0.000 0.443 19 I N 0.251 120.809 120.570 -0.020 0.000 2.315 19 I HA -0.167 4.003 4.170 0.001 0.000 0.248 19 I C 1.509 177.652 176.117 0.043 0.000 1.117 19 I CA 0.928 62.197 61.300 -0.051 0.000 1.404 19 I CB -0.946 36.920 38.000 -0.223 0.000 1.071 19 I HN 0.205 nan 8.210 nan 0.000 0.419 23 K N 0.017 120.446 120.400 0.048 0.000 8.880 23 K HA -0.269 4.051 4.320 0.001 0.000 0.492 23 K C -0.796 175.602 176.600 -0.336 0.000 0.399 23 K CA 2.191 58.397 56.287 -0.135 0.000 1.911 23 K CB -0.603 31.812 32.500 -0.140 0.000 0.814 23 K HN 0.245 nan 8.250 nan 0.000 1.000 24 Y N -0.923 119.469 120.300 0.153 0.000 2.406 24 Y HA 0.632 5.183 4.550 0.001 0.000 0.340 24 Y C -0.161 175.825 175.900 0.144 0.000 0.975 24 Y CA -0.219 57.983 58.100 0.169 0.000 1.056 24 Y CB 2.574 41.102 38.460 0.113 0.000 1.210 24 Y HN 0.253 nan 8.280 nan 0.000 0.448 25 A N 1.436 124.442 122.820 0.310 0.000 2.566 25 A HA 0.680 5.001 4.320 0.001 0.000 0.297 25 A C -0.760 176.984 177.584 0.267 0.000 1.059 25 A CA -0.648 51.526 52.037 0.228 0.000 0.691 25 A CB 1.017 20.113 19.000 0.160 0.000 1.282 25 A HN 0.760 nan 8.150 nan 0.000 0.401 26 S N 1.251 117.081 115.700 0.217 0.000 2.672 26 S HA 0.667 5.138 4.470 0.001 0.000 0.276 26 S C 1.433 176.161 174.600 0.213 0.000 1.207 26 S CA 0.137 58.491 58.200 0.256 0.000 1.002 26 S CB 1.387 64.693 63.200 0.176 0.000 0.998 26 S HN 2.167 nan 8.310 nan 0.000 0.542 27 A N 2.299 125.261 122.820 0.236 0.000 1.870 27 A HA -0.239 4.082 4.320 0.001 0.000 0.219 27 A C 2.169 179.796 177.584 0.072 0.000 1.224 27 A CA 2.181 54.276 52.037 0.097 0.000 0.650 27 A CB -1.693 17.371 19.000 0.107 0.000 0.836 27 A HN 0.917 nan 8.150 nan 0.000 0.454 28 N N 0.366 119.116 118.700 0.083 0.000 2.091 28 N HA -0.212 4.529 4.740 0.001 0.000 0.193 28 N C 1.510 177.055 175.510 0.058 0.000 1.021 28 N CA 1.941 55.028 53.050 0.062 0.000 0.862 28 N CB -0.660 37.862 38.487 0.058 0.000 1.018 28 N HN 0.656 nan 8.380 nan 0.000 0.429 29 N N 1.005 119.748 118.700 0.072 0.000 2.039 29 N HA -0.033 4.708 4.740 0.001 0.000 0.193 29 N C 1.974 177.516 175.510 0.053 0.000 1.044 29 N CA 0.893 53.983 53.050 0.066 0.000 0.847 29 N CB -0.402 38.137 38.487 0.086 0.000 1.030 29 N HN 0.264 nan 8.380 nan 0.000 0.422 30 I N 0.968 121.569 120.570 0.052 0.000 2.113 30 I HA -0.302 3.869 4.170 0.001 0.000 0.242 30 I C 1.963 178.100 176.117 0.032 0.000 1.064 30 I CA 1.223 62.541 61.300 0.030 0.000 1.320 30 I CB -0.493 37.502 38.000 -0.010 0.000 1.028 30 I HN 0.148 nan 8.210 nan 0.000 0.406 31 I N 0.904 121.495 120.570 0.035 0.000 2.236 31 I HA -0.329 3.842 4.170 0.001 0.000 0.249 31 I C 2.635 178.774 176.117 0.037 0.000 1.102 31 I CA 2.157 63.484 61.300 0.046 0.000 1.365 31 I CB -0.424 37.602 38.000 0.043 0.000 1.051 31 I HN 0.475 nan 8.210 nan 0.000 0.420 32 E N 0.179 120.396 120.200 0.029 0.000 2.276 32 E HA -0.134 4.217 4.350 0.001 0.000 0.193 32 E C 1.924 178.527 176.600 0.005 0.000 0.983 32 E CA 0.252 56.663 56.400 0.017 0.000 0.861 32 E CB -0.134 29.578 29.700 0.020 0.000 0.817 32 E HN 0.277 nan 8.360 nan 0.000 0.485 33 E N 0.915 121.122 120.200 0.011 0.000 2.150 33 E HA -0.109 4.242 4.350 0.001 0.000 0.193 33 E C 2.013 178.597 176.600 -0.026 0.000 0.985 33 E CA 0.648 57.049 56.400 0.003 0.000 0.814 33 E CB 0.066 29.778 29.700 0.020 0.000 0.752 33 E HN 0.393 nan 8.360 nan 0.000 0.466 34 I N 1.148 121.704 120.570 -0.024 0.000 2.193 34 I HA -0.165 4.005 4.170 0.001 0.000 0.240 34 I C 1.485 177.519 176.117 -0.139 0.000 1.084 34 I CA 0.804 62.057 61.300 -0.078 0.000 1.365 34 I CB -0.842 37.170 38.000 0.020 0.000 1.064 34 I HN 0.122 nan 8.210 nan 0.000 0.410 38 K N 1.420 121.595 120.400 -0.375 0.000 2.378 38 K HA 0.315 4.636 4.320 0.001 0.000 0.252 38 K C -1.312 175.035 176.600 -0.421 0.000 0.931 38 K CA -0.668 55.245 56.287 -0.624 0.000 0.794 38 K CB 2.077 33.731 32.500 -1.410 0.000 1.181 38 K HN 0.005 nan 8.250 nan 0.000 0.425 39 D N 2.473 122.714 120.400 -0.264 0.000 2.713 39 D HA 0.104 4.745 4.640 0.001 0.000 0.229 39 D C -0.952 175.469 176.300 0.202 0.000 1.136 39 D CA -0.223 53.762 54.000 -0.024 0.000 1.010 39 D CB 0.100 40.917 40.800 0.029 0.000 1.084 39 D HN 0.176 nan 8.370 nan 0.000 0.495 40 W N 1.342 122.641 121.300 -0.001 0.000 2.606 40 W HA 0.365 5.026 4.660 0.001 0.000 0.332 40 W C 0.671 177.186 176.519 -0.006 0.000 1.052 40 W CA -1.570 55.773 57.345 -0.005 0.000 1.223 40 W CB 0.749 30.204 29.460 -0.009 0.000 1.383 40 W HN 0.093 nan 8.180 nan 0.000 0.524 41 S N 1.981 117.808 115.700 0.211 0.000 2.634 41 S HA 0.371 4.842 4.470 0.001 0.000 0.261 41 S C -1.779 172.879 174.600 0.096 0.000 1.271 41 S CA -0.810 57.458 58.200 0.113 0.000 0.985 41 S CB 1.616 64.853 63.200 0.063 0.000 0.968 41 S HN 0.184 nan 8.310 nan 0.000 0.568 42 P HA 0.004 nan 4.420 nan 0.000 0.216 42 P C 1.401 178.715 177.300 0.024 0.000 1.153 42 P CA 1.053 64.181 63.100 0.045 0.000 0.844 42 P CB 0.045 31.766 31.700 0.034 0.000 0.787 43 K N -0.780 119.628 120.400 0.012 0.000 2.148 43 K HA -0.080 4.241 4.320 0.001 0.000 0.204 43 K C 1.712 178.291 176.600 -0.035 0.000 1.050 43 K CA 1.405 57.687 56.287 -0.009 0.000 0.942 43 K CB -0.422 32.072 32.500 -0.010 0.000 0.724 43 K HN 0.017 nan 8.250 nan 0.000 0.446 44 T N 1.569 116.100 114.554 -0.038 0.000 2.674 44 T HA -0.100 4.251 4.350 0.001 0.000 0.265 44 T C 1.813 176.443 174.700 -0.117 0.000 1.039 44 T CA 1.553 63.587 62.100 -0.109 0.000 1.150 44 T CB -0.121 68.660 68.868 -0.146 0.000 0.864 44 T HN 0.183 nan 8.240 nan 0.000 0.427 45 I N 0.466 121.022 120.570 -0.023 0.000 2.286 45 I HA -0.133 4.038 4.170 0.001 0.000 0.248 45 I C 2.688 178.770 176.117 -0.058 0.000 1.115 45 I CA 1.228 62.531 61.300 0.005 0.000 1.392 45 I CB -0.275 37.786 38.000 0.102 0.000 1.065 45 I HN 0.083 nan 8.210 nan 0.000 0.418 46 R N -0.196 120.272 120.500 -0.053 0.000 2.148 46 R HA -0.089 4.251 4.340 0.001 0.000 0.227 46 R C 2.215 178.459 176.300 -0.094 0.000 1.103 46 R CA 1.526 57.582 56.100 -0.074 0.000 0.983 46 R CB -0.308 29.971 30.300 -0.035 0.000 0.874 46 R HN 0.304 nan 8.270 nan 0.000 0.451 47 T N 0.970 115.469 114.554 -0.091 0.000 2.896 47 T HA 0.019 4.369 4.350 0.001 0.000 0.263 47 T C 1.738 176.367 174.700 -0.120 0.000 1.050 47 T CA 0.710 62.753 62.100 -0.095 0.000 1.140 47 T CB 0.050 68.859 68.868 -0.098 0.000 0.877 47 T HN 0.109 nan 8.240 nan 0.000 0.457 48 L N 0.366 121.500 121.223 -0.149 0.000 2.027 48 L HA -0.005 4.336 4.340 0.001 0.000 0.206 48 L C 2.412 179.182 176.870 -0.168 0.000 1.074 48 L CA 1.181 55.922 54.840 -0.165 0.000 0.745 48 L CB -0.530 41.422 42.059 -0.178 0.000 0.898 48 L HN 0.256 nan 8.230 nan 0.000 0.433 49 I N -0.468 119.981 120.570 -0.202 0.000 2.127 49 I HA -0.312 3.859 4.170 0.001 0.000 0.241 49 I C 2.519 178.501 176.117 -0.225 0.000 1.075 49 I CA 1.699 62.809 61.300 -0.316 0.000 1.334 49 I CB -0.543 37.158 38.000 -0.498 0.000 1.040 49 I HN 0.250 nan 8.210 nan 0.000 0.405 50 T N 0.108 114.573 114.554 -0.147 0.000 2.803 50 T HA -0.225 4.126 4.350 0.001 0.000 0.269 50 T C 2.007 176.725 174.700 0.030 0.000 1.052 50 T CA 1.328 63.415 62.100 -0.021 0.000 1.136 50 T CB -0.283 68.576 68.868 -0.015 0.000 0.864 50 T HN 0.303 nan 8.240 nan 0.000 0.467 51 R N 0.372 120.849 120.500 -0.037 0.000 2.073 51 R HA 0.066 4.407 4.340 0.001 0.000 0.229 51 R C 2.270 178.561 176.300 -0.014 0.000 1.120 51 R CA 0.997 57.075 56.100 -0.037 0.000 0.967 51 R CB -0.283 29.971 30.300 -0.077 0.000 0.862 51 R HN 0.360 nan 8.270 nan 0.000 0.436 52 L N -0.318 120.886 121.223 -0.033 0.000 2.156 52 L HA -0.153 4.188 4.340 0.001 0.000 0.208 52 L C 2.301 179.227 176.870 0.093 0.000 1.095 52 L CA 0.878 55.730 54.840 0.019 0.000 0.770 52 L CB -0.544 41.451 42.059 -0.106 0.000 0.914 52 L HN 0.251 nan 8.230 nan 0.000 0.439 53 Y N 1.644 121.905 120.300 -0.065 0.000 2.145 53 Y HA -0.237 4.314 4.550 0.001 0.000 0.286 53 Y C 2.443 178.306 175.900 -0.063 0.000 1.145 53 Y CA 1.506 59.575 58.100 -0.051 0.000 1.148 53 Y CB -0.140 38.310 38.460 -0.016 0.000 0.981 53 Y HN 0.039 nan 8.280 nan 0.000 0.507 54 K N 0.072 120.415 120.400 -0.095 0.000 2.283 54 K HA -0.103 4.218 4.320 0.001 0.000 0.202 54 K C 1.626 178.107 176.600 -0.199 0.000 1.048 54 K CA 1.324 57.483 56.287 -0.213 0.000 0.948 54 K CB -0.172 32.269 32.500 -0.100 0.000 0.742 54 K HN 0.309 nan 8.250 nan 0.000 0.458 55 K N 0.261 120.597 120.400 -0.107 0.000 2.487 55 K HA 0.023 4.344 4.320 0.001 0.000 0.192 55 K C 0.676 177.096 176.600 -0.300 0.000 1.027 55 K CA 0.422 56.639 56.287 -0.117 0.000 1.054 55 K CB 0.343 32.928 32.500 0.143 0.000 0.824 55 K HN 0.389 nan 8.250 nan 0.000 0.510 56 G N 0.687 109.311 108.800 -0.293 0.000 2.137 56 G HA2 -0.265 3.696 3.960 0.001 0.000 0.237 56 G HA3 -0.265 3.696 3.960 0.001 0.000 0.237 56 G C 0.424 175.075 174.900 -0.416 0.000 1.002 56 G CA -0.094 44.791 45.100 -0.357 0.000 0.702 56 G HN 0.339 nan 8.290 nan 0.000 0.515 57 F N 0.278 120.150 119.950 -0.130 0.000 2.619 57 F HA 0.425 4.952 4.527 0.001 0.000 0.293 57 F C 1.668 177.376 175.800 -0.154 0.000 1.119 57 F CA 0.989 58.910 58.000 -0.131 0.000 1.445 57 F CB 0.279 39.170 39.000 -0.183 0.000 1.119 57 F HN 0.435 nan 8.300 nan 0.000 0.573 58 I N -4.439 116.136 120.570 0.008 0.000 3.195 58 I HA 0.612 4.783 4.170 0.001 0.000 0.313 58 I C -1.506 174.568 176.117 -0.073 0.000 1.237 58 I CA -0.978 60.278 61.300 -0.073 0.000 0.963 58 I CB 2.263 40.248 38.000 -0.024 0.000 1.278 58 I HN -0.377 nan 8.210 nan 0.000 0.460 59 D N 0.456 120.660 120.400 -0.326 0.000 2.664 59 D HA 0.604 5.245 4.640 0.001 0.000 0.292 59 D C -1.648 174.348 176.300 -0.506 0.000 1.214 59 D CA -0.496 53.338 54.000 -0.276 0.000 0.932 59 D CB 2.894 43.473 40.800 -0.369 0.000 1.420 59 D HN 0.775 nan 8.370 nan 0.000 0.471 60 R N -0.372 119.935 120.500 -0.322 0.000 2.651 60 R HA 0.672 5.012 4.340 0.001 0.000 0.278 60 R C -0.994 175.336 176.300 0.050 0.000 1.010 60 R CA -1.084 54.784 56.100 -0.387 0.000 0.896 60 R CB 1.769 31.334 30.300 -1.225 0.000 1.211 60 R HN 0.200 nan 8.270 nan 0.000 0.456 61 K N 1.232 121.776 120.400 0.240 0.000 2.270 61 K HA 0.397 4.717 4.320 0.001 0.000 0.255 61 K C -0.922 175.810 176.600 0.220 0.000 0.936 61 K CA -1.056 55.374 56.287 0.239 0.000 0.809 61 K CB 2.376 34.974 32.500 0.163 0.000 1.131 61 K HN 0.402 nan 8.250 nan 0.000 0.427 62 K N 2.563 123.069 120.400 0.176 0.000 2.262 62 K HA 0.074 4.395 4.320 0.001 0.000 0.288 62 K C -0.977 175.610 176.600 -0.023 0.000 1.090 62 K CA -0.248 56.058 56.287 0.032 0.000 0.918 62 K CB 0.471 32.916 32.500 -0.092 0.000 1.139 62 K HN 0.570 nan 8.250 nan 0.000 0.462 63 D N 3.602 123.985 120.400 -0.029 0.000 2.303 63 D HA 0.189 4.829 4.640 0.001 0.000 0.236 63 D C 0.099 176.367 176.300 -0.054 0.000 1.068 63 D CA 0.184 54.154 54.000 -0.050 0.000 0.830 63 D CB 0.590 41.354 40.800 -0.060 0.000 1.109 63 D HN 0.636 nan 8.370 nan 0.000 0.496 64 N N 1.815 120.481 118.700 -0.058 0.000 2.443 64 N HA -0.270 4.470 4.740 0.001 0.000 0.174 64 N C 0.023 175.480 175.510 -0.088 0.000 0.877 64 N CA 0.284 53.299 53.050 -0.059 0.000 0.929 64 N CB -0.469 37.990 38.487 -0.046 0.000 1.007 64 N HN 0.328 nan 8.380 nan 0.000 0.610 65 K N 1.168 121.506 120.400 -0.103 0.000 2.576 65 K HA 0.452 4.773 4.320 0.001 0.000 0.209 65 K C -0.995 175.473 176.600 -0.220 0.000 1.049 65 K CA 0.107 56.298 56.287 -0.161 0.000 1.140 65 K CB -0.053 32.369 32.500 -0.130 0.000 0.871 65 K HN 0.334 nan 8.250 nan 0.000 0.479 66 I N 1.087 121.558 120.570 -0.165 0.000 2.433 66 I HA 0.309 4.480 4.170 0.001 0.000 0.292 66 I C -0.435 175.639 176.117 -0.071 0.000 1.001 66 I CA -0.908 60.313 61.300 -0.132 0.000 1.119 66 I CB 1.119 39.100 38.000 -0.032 0.000 1.289 66 I HN 0.002 nan 8.210 nan 0.000 0.438 67 F N 5.022 124.930 119.950 -0.070 0.000 2.538 67 F HA 0.158 4.686 4.527 0.001 0.000 0.371 67 F C 0.834 176.551 175.800 -0.138 0.000 1.087 67 F CA -0.022 57.873 58.000 -0.175 0.000 1.250 67 F CB 0.464 39.287 39.000 -0.296 0.000 1.110 67 F HN 0.294 nan 8.300 nan 0.000 0.570 68 Q N 4.788 124.642 119.800 0.091 0.000 2.327 68 Q HA 0.251 4.592 4.340 0.001 0.000 0.270 68 Q C -1.309 174.771 176.000 0.134 0.000 1.022 68 Q CA -0.695 55.202 55.803 0.158 0.000 0.773 68 Q CB 2.139 30.987 28.738 0.184 0.000 1.251 68 Q HN 0.544 nan 8.270 nan 0.000 0.457 69 Y N 2.523 122.940 120.300 0.195 0.000 2.310 69 Y HA 0.353 4.904 4.550 0.001 0.000 0.326 69 Y C 0.002 176.003 175.900 0.169 0.000 1.151 69 Y CA -0.408 57.742 58.100 0.084 0.000 1.195 69 Y CB 0.789 39.215 38.460 -0.057 0.000 1.210 69 Y HN 0.440 nan 8.280 nan 0.000 0.483 70 Y N -1.540 118.839 120.300 0.132 0.000 2.597 70 Y HA 0.622 5.173 4.550 0.001 0.000 0.340 70 Y C -0.593 175.292 175.900 -0.025 0.000 1.097 70 Y CA -1.773 56.293 58.100 -0.057 0.000 1.037 70 Y CB 0.938 39.221 38.460 -0.296 0.000 1.305 70 Y HN 0.445 nan 8.280 nan 0.000 0.463 71 S N 1.179 116.891 115.700 0.020 0.000 2.565 71 S HA 0.344 4.814 4.470 0.001 0.000 0.276 71 S C 0.204 174.864 174.600 0.099 0.000 1.326 71 S CA -0.567 57.628 58.200 -0.009 0.000 1.045 71 S CB 0.149 63.365 63.200 0.026 0.000 0.918 71 S HN 0.773 nan 8.310 nan 0.000 0.505 72 L N 4.233 125.483 121.223 0.044 0.000 2.693 72 L HA 0.406 4.747 4.340 0.001 0.000 0.235 72 L C 0.115 177.053 176.870 0.113 0.000 1.127 72 L CA -0.055 54.827 54.840 0.070 0.000 0.914 72 L CB 0.701 42.743 42.059 -0.028 0.000 1.193 72 L HN 0.395 nan 8.230 nan 0.000 0.502 73 V N -0.135 119.898 119.914 0.198 0.000 2.914 73 V HA 0.319 4.439 4.120 0.001 0.000 0.314 73 V C -0.704 175.616 176.094 0.377 0.000 1.084 73 V CA -0.584 61.876 62.300 0.267 0.000 0.963 73 V CB 2.816 34.840 31.823 0.336 0.000 1.025 73 V HN 0.008 nan 8.190 nan 0.000 0.432 74 E N 3.082 123.445 120.200 0.272 0.000 1.932 74 E HA 0.170 4.521 4.350 0.001 0.000 0.275 74 E C 1.046 177.728 176.600 0.136 0.000 1.159 74 E CA 0.572 57.089 56.400 0.195 0.000 0.905 74 E CB 0.492 30.259 29.700 0.111 0.000 1.059 74 E HN 0.695 nan 8.360 nan 0.000 0.400 75 E N 2.111 122.303 120.200 -0.014 0.000 2.164 75 E HA -0.383 3.968 4.350 0.001 0.000 0.233 75 E C 1.353 177.751 176.600 -0.337 0.000 1.073 75 E CA 2.466 58.471 56.400 -0.660 0.000 0.941 75 E CB -0.088 28.797 29.700 -1.358 0.000 0.820 75 E HN 0.592 nan 8.360 nan 0.000 0.486 76 S N -0.063 115.501 115.700 -0.226 0.000 2.442 76 S HA -0.160 4.311 4.470 0.001 0.000 0.236 76 S C 1.596 176.205 174.600 0.015 0.000 1.007 76 S CA 1.396 59.528 58.200 -0.113 0.000 0.965 76 S CB -0.030 63.101 63.200 -0.115 0.000 0.773 76 S HN 0.256 nan 8.310 nan 0.000 0.504 77 D N 1.044 121.475 120.400 0.051 0.000 2.149 77 D HA 0.042 4.682 4.640 0.001 0.000 0.201 77 D C 1.758 178.189 176.300 0.218 0.000 0.972 77 D CA 0.780 54.864 54.000 0.139 0.000 0.835 77 D CB -0.176 40.697 40.800 0.121 0.000 0.966 77 D HN 0.466 nan 8.370 nan 0.000 0.476 78 I N 1.206 121.911 120.570 0.225 0.000 2.406 78 I HA -0.123 4.048 4.170 0.001 0.000 0.249 78 I C 1.893 178.213 176.117 0.337 0.000 1.122 78 I CA 1.285 62.774 61.300 0.315 0.000 1.431 78 I CB -0.020 38.247 38.000 0.445 0.000 1.087 78 I HN -0.212 nan 8.210 nan 0.000 0.424 79 K N -0.821 119.727 120.400 0.248 0.000 2.103 79 K HA -0.201 4.120 4.320 0.001 0.000 0.204 79 K C 2.172 178.845 176.600 0.122 0.000 1.052 79 K CA 1.560 57.940 56.287 0.155 0.000 0.945 79 K CB -0.450 32.032 32.500 -0.031 0.000 0.722 79 K HN 0.348 nan 8.250 nan 0.000 0.443 80 Y N 2.579 122.888 120.300 0.015 0.000 2.070 80 Y HA -0.322 4.229 4.550 0.000 0.000 0.280 80 Y C 2.318 178.244 175.900 0.044 0.000 1.148 80 Y CA 1.893 59.992 58.100 -0.002 0.000 1.125 80 Y CB -0.344 38.102 38.460 -0.023 0.000 0.975 80 Y HN -0.161 nan 8.280 nan 0.000 0.492 81 K N -0.016 120.352 120.400 -0.054 0.000 2.044 81 K HA -0.166 4.154 4.320 0.001 0.000 0.210 81 K C 1.948 178.525 176.600 -0.037 0.000 1.049 81 K CA 2.602 58.827 56.287 -0.104 0.000 0.927 81 K CB -1.049 31.493 32.500 0.070 0.000 0.713 81 K HN 0.413 nan 8.250 nan 0.000 0.443 82 T N 0.104 114.716 114.554 0.098 0.000 2.684 82 T HA -0.129 4.222 4.350 0.001 0.000 0.267 82 T C 2.027 176.782 174.700 0.092 0.000 1.036 82 T CA 1.781 63.977 62.100 0.159 0.000 1.148 82 T CB -0.498 68.554 68.868 0.307 0.000 0.863 82 T HN 0.249 nan 8.240 nan 0.000 0.436 83 S N 0.755 116.466 115.700 0.018 0.000 2.383 83 S HA -0.095 4.376 4.470 0.001 0.000 0.229 83 S C 2.159 176.793 174.600 0.057 0.000 1.030 83 S CA 0.902 59.129 58.200 0.045 0.000 1.002 83 S CB -0.153 63.052 63.200 0.008 0.000 0.829 83 S HN 0.385 nan 8.310 nan 0.000 0.467 84 K N 1.557 121.886 120.400 -0.120 0.000 2.097 84 K HA 0.041 4.361 4.320 0.001 0.000 0.206 84 K C 1.649 178.249 176.600 -0.001 0.000 1.049 84 K CA 0.879 57.096 56.287 -0.117 0.000 0.933 84 K CB -0.616 31.718 32.500 -0.276 0.000 0.717 84 K HN 0.291 nan 8.250 nan 0.000 0.442 85 N N 0.674 119.392 118.700 0.030 0.000 2.188 85 N HA -0.129 4.611 4.740 0.001 0.000 0.184 85 N C 1.635 177.214 175.510 0.115 0.000 1.018 85 N CA 0.705 53.793 53.050 0.064 0.000 0.858 85 N CB -0.404 38.131 38.487 0.080 0.000 0.989 85 N HN 0.130 nan 8.380 nan 0.000 0.426 86 F N 1.561 121.534 119.950 0.038 0.000 2.146 86 F HA 0.046 4.574 4.527 0.001 0.000 0.298 86 F C 2.016 177.885 175.800 0.114 0.000 1.096 86 F CA 0.889 58.928 58.000 0.066 0.000 1.275 86 F CB -0.263 38.775 39.000 0.062 0.000 1.008 86 F HN -0.107 nan 8.300 nan 0.000 0.480 87 I N 0.483 121.122 120.570 0.114 0.000 2.315 87 I HA -0.309 3.861 4.170 0.001 0.000 0.248 87 I C 2.441 178.585 176.117 0.046 0.000 1.117 87 I CA 1.507 62.880 61.300 0.123 0.000 1.404 87 I CB -0.674 37.435 38.000 0.181 0.000 1.071 87 I HN 0.316 nan 8.210 nan 0.000 0.419 88 N N 1.262 119.969 118.700 0.011 0.000 2.331 88 N HA -0.214 4.527 4.740 0.001 0.000 0.180 88 N C 1.898 177.375 175.510 -0.055 0.000 1.019 88 N CA 1.037 54.083 53.050 -0.007 0.000 0.881 88 N CB 0.153 38.638 38.487 -0.003 0.000 0.972 88 N HN 0.358 nan 8.380 nan 0.000 0.435 89 K N 0.337 120.673 120.400 -0.108 0.000 2.076 89 K HA -0.001 4.320 4.320 0.001 0.000 0.204 89 K C 1.761 178.223 176.600 -0.231 0.000 1.051 89 K CA 0.821 57.021 56.287 -0.144 0.000 0.949 89 K CB 0.282 32.703 32.500 -0.132 0.000 0.726 89 K HN -0.031 nan 8.250 nan 0.000 0.443 90 V N 0.184 119.861 119.914 -0.394 0.000 2.672 90 V HA 0.031 4.151 4.120 0.001 0.000 0.242 90 V C 0.404 176.172 176.094 -0.543 0.000 1.059 90 V CA 0.462 62.432 62.300 -0.551 0.000 1.081 90 V CB -0.128 31.137 31.823 -0.930 0.000 0.752 90 V HN 0.113 nan 8.190 nan 0.000 0.472 91 Y N 0.035 120.219 120.300 -0.193 0.000 2.387 91 Y HA 0.393 4.943 4.550 0.001 0.000 0.330 91 Y C 1.094 176.952 175.900 -0.070 0.000 1.133 91 Y CA -0.514 57.523 58.100 -0.106 0.000 1.152 91 Y CB 1.365 39.776 38.460 -0.081 0.000 1.215 91 Y HN -0.147 nan 8.280 nan 0.000 0.466 92 K N 1.117 121.579 120.400 0.104 0.000 2.202 92 K HA 0.096 4.417 4.320 0.001 0.000 0.201 92 K C 2.005 178.645 176.600 0.066 0.000 1.051 92 K CA 0.752 57.070 56.287 0.053 0.000 0.977 92 K CB -0.134 32.381 32.500 0.025 0.000 0.792 92 K HN 0.907 nan 8.250 nan 0.000 0.469 93 G N 0.498 109.350 108.800 0.086 0.000 2.666 93 G HA2 0.174 4.134 3.960 0.001 0.000 0.215 93 G HA3 0.174 4.134 3.960 0.001 0.000 0.215 93 G C 0.628 175.560 174.900 0.055 0.000 1.294 93 G CA 0.972 46.105 45.100 0.056 0.000 0.811 93 G HN 0.530 nan 8.290 nan 0.000 0.594 94 G N -2.183 106.647 108.800 0.049 0.000 2.351 94 G HA2 0.249 4.209 3.960 0.001 0.000 0.279 94 G HA3 0.249 4.209 3.960 0.001 0.000 0.279 94 G C 0.341 175.252 174.900 0.019 0.000 1.297 94 G CA 0.253 45.391 45.100 0.065 0.000 0.886 94 G HN 0.455 nan 8.290 nan 0.000 0.493 95 F N 1.287 121.200 119.950 -0.062 0.000 2.147 95 F HA -0.153 4.374 4.527 0.001 0.000 0.301 95 F C 2.283 178.008 175.800 -0.125 0.000 1.084 95 F CA 2.747 60.692 58.000 -0.092 0.000 1.268 95 F CB -0.322 38.657 39.000 -0.035 0.000 1.009 95 F HN 0.523 nan 8.300 nan 0.000 0.486 96 N N -0.388 118.248 118.700 -0.106 0.000 2.021 96 N HA -0.239 4.502 4.740 0.001 0.000 0.198 96 N C 1.833 177.200 175.510 -0.238 0.000 1.041 96 N CA 2.021 54.982 53.050 -0.148 0.000 0.862 96 N CB -0.229 38.243 38.487 -0.026 0.000 1.048 96 N HN 0.313 nan 8.380 nan 0.000 0.427 97 S N 0.912 116.483 115.700 -0.215 0.000 2.428 97 S HA -0.056 4.415 4.470 0.001 0.000 0.230 97 S C 1.895 176.231 174.600 -0.439 0.000 1.014 97 S CA 0.335 58.419 58.200 -0.195 0.000 0.957 97 S CB -0.069 63.122 63.200 -0.016 0.000 0.784 97 S HN 0.336 nan 8.310 nan 0.000 0.499 98 L N 1.547 122.278 121.223 -0.820 0.000 2.044 98 L HA -0.029 4.312 4.340 0.001 0.000 0.205 98 L C 2.115 178.719 176.870 -0.443 0.000 1.075 98 L CA 1.069 55.325 54.840 -0.974 0.000 0.747 98 L CB -0.275 41.211 42.059 -0.954 0.000 0.903 98 L HN 0.110 nan 8.230 nan 0.000 0.435 99 V N 0.003 119.591 119.914 -0.544 0.000 2.295 99 V HA -0.294 3.827 4.120 0.001 0.000 0.246 99 V C 2.462 178.471 176.094 -0.143 0.000 1.049 99 V CA 1.741 63.825 62.300 -0.359 0.000 1.024 99 V CB -0.682 30.841 31.823 -0.500 0.000 0.648 99 V HN 0.465 nan 8.190 nan 0.000 0.447 100 L N 1.179 122.308 121.223 -0.156 0.000 1.978 100 L HA -0.281 4.060 4.340 0.001 0.000 0.218 100 L C 2.338 179.199 176.870 -0.015 0.000 1.075 100 L CA 2.560 57.360 54.840 -0.066 0.000 0.767 100 L CB -1.173 40.852 42.059 -0.056 0.000 0.890 100 L HN 0.454 nan 8.230 nan 0.000 0.434 101 N N -1.310 117.391 118.700 0.001 0.000 2.149 101 N HA -0.273 4.468 4.740 0.001 0.000 0.188 101 N C 2.085 177.646 175.510 0.085 0.000 1.019 101 N CA 1.774 54.868 53.050 0.073 0.000 0.857 101 N CB -0.235 38.368 38.487 0.194 0.000 0.997 101 N HN 0.464 nan 8.380 nan 0.000 0.426 102 F N 1.294 121.215 119.950 -0.049 0.000 2.187 102 F HA 0.009 4.536 4.527 0.001 0.000 0.295 102 F C 2.130 177.908 175.800 -0.037 0.000 1.091 102 F CA 0.631 58.611 58.000 -0.034 0.000 1.308 102 F CB -0.142 38.822 39.000 -0.061 0.000 1.030 102 F HN -0.194 nan 8.300 nan 0.000 0.487 103 V N -0.216 119.771 119.914 0.121 0.000 3.383 103 V HA -0.195 3.926 4.120 0.001 0.000 0.272 103 V C 1.551 177.630 176.094 -0.025 0.000 1.181 103 V CA 1.665 63.992 62.300 0.045 0.000 1.171 103 V CB -0.672 31.175 31.823 0.040 0.000 0.800 103 V HN 0.369 nan 8.190 nan 0.000 0.515 104 E N -1.057 119.116 120.200 -0.045 0.000 2.511 104 E HA 0.099 4.450 4.350 0.001 0.000 0.209 104 E C 1.427 177.981 176.600 -0.077 0.000 0.986 104 E CA -0.018 56.353 56.400 -0.048 0.000 0.974 104 E CB 0.504 30.191 29.700 -0.022 0.000 1.030 104 E HN 0.325 nan 8.360 nan 0.000 0.490 105 K N 0.258 120.575 120.400 -0.137 0.000 2.438 105 K HA 0.142 4.463 4.320 0.001 0.000 0.206 105 K C -0.586 175.880 176.600 -0.224 0.000 1.081 105 K CA 0.046 56.244 56.287 -0.149 0.000 1.053 105 K CB 1.206 33.633 32.500 -0.122 0.000 0.908 105 K HN -0.144 nan 8.250 nan 0.000 0.556 106 E N 0.629 120.646 120.200 -0.305 0.000 2.149 106 E HA 0.075 4.425 4.350 0.001 0.000 0.255 106 E C -0.271 176.225 176.600 -0.173 0.000 0.888 106 E CA -0.095 56.109 56.400 -0.325 0.000 0.742 106 E CB 0.942 30.257 29.700 -0.641 0.000 1.164 106 E HN 0.028 nan 8.360 nan 0.000 0.422 107 D N 3.767 124.100 120.400 -0.112 0.000 2.286 107 D HA -0.221 4.420 4.640 0.001 0.000 0.195 107 D C -0.009 176.263 176.300 -0.046 0.000 1.012 107 D CA 1.249 55.209 54.000 -0.066 0.000 0.901 107 D CB -0.080 40.691 40.800 -0.048 0.000 0.903 107 D HN 0.611 nan 8.370 nan 0.000 0.451 108 L N 0.164 121.361 121.223 -0.044 0.000 3.382 108 L HA -0.266 4.075 4.340 0.001 0.000 0.517 108 L C 0.724 177.593 176.870 -0.001 0.000 1.002 108 L CA 0.120 54.956 54.840 -0.007 0.000 1.175 108 L CB -0.978 41.088 42.059 0.013 0.000 0.949 108 L HN 0.206 nan 8.230 nan 0.000 0.667 109 S N 2.306 118.009 115.700 0.005 0.000 2.589 109 S HA -0.024 4.447 4.470 0.001 0.000 0.256 109 S C 0.791 175.395 174.600 0.007 0.000 1.383 109 S CA 0.320 58.522 58.200 0.004 0.000 0.983 109 S CB 0.770 63.974 63.200 0.007 0.000 0.908 109 S HN 0.691 nan 8.310 nan 0.000 0.572 110 Q N -0.381 119.422 119.800 0.005 0.000 2.435 110 Q HA -0.020 4.321 4.340 0.001 0.000 0.207 110 Q C 1.134 177.139 176.000 0.008 0.000 0.956 110 Q CA 0.901 56.708 55.803 0.006 0.000 0.917 110 Q CB -0.075 28.665 28.738 0.003 0.000 0.997 110 Q HN 0.825 nan 8.270 nan 0.000 0.497 111 D N 0.535 120.941 120.400 0.009 0.000 2.201 111 D HA -0.112 4.528 4.640 0.001 0.000 0.209 111 D C 1.591 177.899 176.300 0.015 0.000 0.961 111 D CA 0.736 54.742 54.000 0.010 0.000 0.861 111 D CB 0.298 41.103 40.800 0.009 0.000 0.997 111 D HN 0.038 nan 8.370 nan 0.000 0.486 112 E N 0.361 120.573 120.200 0.020 0.000 2.114 112 E HA -0.174 4.177 4.350 0.001 0.000 0.199 112 E C 2.207 178.826 176.600 0.031 0.000 1.008 112 E CA 0.697 57.115 56.400 0.030 0.000 0.810 112 E CB -0.108 29.617 29.700 0.042 0.000 0.739 112 E HN 0.399 nan 8.360 nan 0.000 0.456 113 I N 0.947 121.533 120.570 0.026 0.000 2.226 113 I HA -0.226 3.944 4.170 0.001 0.000 0.245 113 I C 2.434 178.562 176.117 0.019 0.000 1.100 113 I CA 1.156 62.471 61.300 0.024 0.000 1.374 113 I CB -0.968 37.042 38.000 0.018 0.000 1.057 113 I HN 0.090 nan 8.210 nan 0.000 0.413 114 E N 1.243 121.452 120.200 0.015 0.000 2.051 114 E HA -0.253 4.097 4.350 0.001 0.000 0.192 114 E C 2.132 178.739 176.600 0.012 0.000 0.991 114 E CA 1.616 58.023 56.400 0.012 0.000 0.799 114 E CB -0.163 29.542 29.700 0.009 0.000 0.748 114 E HN 0.474 nan 8.360 nan 0.000 0.449 115 E N -0.213 119.994 120.200 0.013 0.000 2.077 115 E HA -0.167 4.183 4.350 0.001 0.000 0.193 115 E C 2.162 178.770 176.600 0.013 0.000 0.989 115 E CA 1.109 57.516 56.400 0.011 0.000 0.800 115 E CB -0.205 29.502 29.700 0.011 0.000 0.746 115 E HN 0.303 nan 8.360 nan 0.000 0.452 116 L N 0.411 121.646 121.223 0.020 0.000 2.127 116 L HA -0.198 4.142 4.340 0.001 0.000 0.211 116 L C 2.783 179.667 176.870 0.024 0.000 1.089 116 L CA 1.137 55.992 54.840 0.025 0.000 0.757 116 L CB -0.358 41.721 42.059 0.032 0.000 0.899 116 L HN 0.153 nan 8.230 nan 0.000 0.434 117 R N -0.110 120.401 120.500 0.019 0.000 2.075 117 R HA -0.178 4.162 4.340 0.001 0.000 0.232 117 R C 2.000 178.307 176.300 0.012 0.000 1.126 117 R CA 1.680 57.790 56.100 0.016 0.000 0.963 117 R CB -0.655 29.652 30.300 0.013 0.000 0.858 117 R HN 0.564 nan 8.270 nan 0.000 0.435 118 N N 0.858 119.563 118.700 0.008 0.000 2.005 118 N HA -0.233 4.508 4.740 0.001 0.000 0.199 118 N C 1.702 177.213 175.510 0.001 0.000 1.054 118 N CA 1.818 54.870 53.050 0.003 0.000 0.864 118 N CB -0.052 38.436 38.487 0.001 0.000 1.063 118 N HN -0.042 nan 8.380 nan 0.000 0.428 119 I N 1.447 122.018 120.570 0.002 0.000 2.065 119 I HA -0.316 3.854 4.170 0.001 0.000 0.236 119 I C 2.564 178.682 176.117 0.001 0.000 1.028 119 I CA 1.296 62.595 61.300 -0.002 0.000 1.299 119 I CB -1.719 36.284 38.000 0.005 0.000 1.015 119 I HN 0.424 nan 8.210 nan 0.000 0.396 120 L N 0.125 121.357 121.223 0.015 0.000 2.051 120 L HA -0.287 4.054 4.340 0.001 0.000 0.214 120 L C 2.346 179.220 176.870 0.007 0.000 1.076 120 L CA 1.694 56.544 54.840 0.018 0.000 0.758 120 L CB -0.425 41.654 42.059 0.033 0.000 0.890 120 L HN 0.453 nan 8.230 nan 0.000 0.433 121 N N -0.587 118.116 118.700 0.005 0.000 2.288 121 N HA 0.005 4.745 4.740 0.001 0.000 0.199 121 N C 0.734 176.241 175.510 -0.004 0.000 1.043 121 N CA 0.615 53.666 53.050 0.001 0.000 0.947 121 N CB -0.121 38.368 38.487 0.003 0.000 1.140 121 N HN 0.167 nan 8.380 nan 0.000 0.490 122 K N 0.000 120.397 120.400 -0.005 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 122 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543