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 3ktb_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXKKIEIFDP AXCcPTGLcG TNINPELXRI AVVIESLKKQ GIIVTRHNLR DATA SEQUENCE DEPQVYVSNK TVNDFLQKHG ADALPITLVD GEIAVSQTYP TTKQXSEWTG DATA SEQUENCE VNLD 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.014 0.000 1.274 0 A CA 0.000 52.043 52.037 0.010 0.000 0.836 0 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 K N 4.525 124.888 120.400 -0.061 0.000 2.258 3 K HA 0.385 4.705 4.320 -0.000 0.000 0.284 3 K C -0.780 175.772 176.600 -0.079 0.000 1.051 3 K CA -0.270 55.987 56.287 -0.049 0.000 0.923 3 K CB 0.518 32.996 32.500 -0.037 0.000 1.046 3 K HN 0.479 nan 8.250 nan 0.000 0.474 4 I N 3.545 124.088 120.570 -0.046 0.000 2.406 4 I HA 0.265 4.434 4.170 -0.000 0.000 0.290 4 I C -0.460 175.644 176.117 -0.021 0.000 0.999 4 I CA -0.572 60.700 61.300 -0.046 0.000 1.124 4 I CB 1.832 39.855 38.000 0.039 0.000 1.289 4 I HN 0.656 nan 8.210 nan 0.000 0.441 5 E N 7.138 127.336 120.200 -0.004 0.000 2.263 5 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 5 E C -1.602 175.026 176.600 0.046 0.000 0.884 5 E CA -0.574 55.817 56.400 -0.016 0.000 0.766 5 E CB 2.084 31.811 29.700 0.045 0.000 1.196 5 E HN 0.514 nan 8.360 nan 0.000 0.416 6 I N 4.542 125.079 120.570 -0.055 0.000 2.404 6 I HA 0.329 4.498 4.170 -0.000 0.000 0.293 6 I C -0.863 175.238 176.117 -0.026 0.000 0.992 6 I CA -0.805 60.539 61.300 0.073 0.000 1.149 6 I CB 1.137 39.208 38.000 0.119 0.000 1.315 6 I HN 0.519 nan 8.210 nan 0.000 0.446 7 F N 4.280 124.281 119.950 0.085 0.000 2.325 7 F HA 0.292 4.819 4.527 -0.000 0.000 0.369 7 F C 0.569 176.520 175.800 0.252 0.000 1.095 7 F CA -0.753 57.325 58.000 0.129 0.000 1.082 7 F CB 0.650 39.597 39.000 -0.089 0.000 1.289 7 F HN 0.403 nan 8.300 nan 0.000 0.462 8 D N 4.522 125.163 120.400 0.400 0.000 2.360 8 D HA 0.169 4.809 4.640 -0.000 0.000 0.242 8 D C -2.086 174.404 176.300 0.316 0.000 1.184 8 D CA -0.959 53.245 54.000 0.340 0.000 0.930 8 D CB 0.798 41.770 40.800 0.287 0.000 1.161 8 D HN 0.136 nan 8.370 nan 0.000 0.447 9 P HA 0.065 nan 4.420 nan 0.000 0.274 9 P C -0.543 176.798 177.300 0.069 0.000 1.264 9 P CA -0.282 62.884 63.100 0.110 0.000 0.795 9 P CB 0.283 32.038 31.700 0.090 0.000 1.064 13 c N -1.940 116.671 118.600 0.019 0.000 3.321 13 c HA 0.623 5.192 4.570 -0.000 0.000 0.329 13 c C -2.044 172.056 174.090 0.017 0.000 1.394 13 c CA -1.088 55.250 56.329 0.014 0.000 1.291 13 c CB 0.204 42.718 42.510 0.007 0.000 1.606 13 c HN 0.062 nan 8.230 nan 0.000 0.463 14 P HA -0.033 nan 4.420 nan 0.000 0.220 14 P C 1.431 178.729 177.300 -0.003 0.000 1.148 14 P CA 2.626 65.731 63.100 0.007 0.000 0.803 14 P CB -0.012 31.684 31.700 -0.006 0.000 0.782 15 T N -5.999 108.547 114.554 -0.014 0.000 3.044 15 T HA 0.331 4.680 4.350 -0.000 0.000 0.250 15 T C 1.627 176.308 174.700 -0.031 0.000 1.081 15 T CA 0.568 62.647 62.100 -0.034 0.000 1.040 15 T CB -0.610 68.233 68.868 -0.042 0.000 0.962 15 T HN 0.203 nan 8.240 nan 0.000 0.506 16 G N 1.738 110.535 108.800 -0.004 0.000 2.179 16 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 16 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 16 G C 0.240 175.138 174.900 -0.003 0.000 0.977 16 G CA 0.251 45.355 45.100 0.007 0.000 0.641 16 G HN 0.613 nan 8.290 nan 0.000 0.533 17 L N 1.005 122.220 121.223 -0.014 0.000 2.865 17 L HA 0.294 4.633 4.340 -0.000 0.000 0.233 17 L C 1.377 178.243 176.870 -0.007 0.000 1.320 17 L CA -0.498 54.334 54.840 -0.014 0.000 1.225 17 L CB -0.004 42.041 42.059 -0.023 0.000 1.542 17 L HN 0.306 nan 8.230 nan 0.000 0.432 18 c N -1.329 117.271 118.600 -0.000 0.000 2.906 18 c HA 0.456 5.026 4.570 -0.000 0.000 0.274 18 c C 1.463 175.555 174.090 0.003 0.000 1.257 18 c CA -0.387 55.943 56.329 0.002 0.000 1.695 18 c CB -0.677 41.837 42.510 0.006 0.000 1.958 18 c HN 0.695 nan 8.230 nan 0.000 0.619 19 G N 0.116 108.917 108.800 0.003 0.000 3.251 19 G HA2 0.446 4.406 3.960 -0.000 0.000 0.248 19 G HA3 0.446 4.406 3.960 -0.000 0.000 0.248 19 G C 0.511 175.412 174.900 0.002 0.000 1.320 19 G CA 0.284 45.386 45.100 0.003 0.000 0.982 19 G HN 0.016 nan 8.290 nan 0.000 0.575 20 T N 0.817 115.373 114.554 0.002 0.000 2.851 20 T HA 0.016 4.365 4.350 -0.000 0.000 0.262 20 T C 0.787 175.488 174.700 0.001 0.000 1.043 20 T CA 0.605 62.706 62.100 0.001 0.000 1.140 20 T CB -0.281 68.588 68.868 0.002 0.000 0.872 20 T HN 0.275 nan 8.240 nan 0.000 0.446 21 N N 2.673 121.376 118.700 0.003 0.000 2.405 21 N HA 0.155 4.895 4.740 -0.000 0.000 0.260 21 N C -0.728 174.784 175.510 0.004 0.000 1.152 21 N CA -0.111 52.942 53.050 0.004 0.000 0.948 21 N CB 0.255 38.746 38.487 0.007 0.000 1.111 21 N HN 0.188 nan 8.380 nan 0.000 0.485 22 I N 2.154 122.725 120.570 0.000 0.000 2.421 22 I HA -0.005 4.165 4.170 -0.000 0.000 0.291 22 I C 0.994 177.111 176.117 0.000 0.000 1.089 22 I CA -0.414 60.884 61.300 -0.003 0.000 1.354 22 I CB -0.656 37.340 38.000 -0.008 0.000 1.413 22 I HN 0.347 nan 8.210 nan 0.000 0.513 23 N N 9.907 128.609 118.700 0.003 0.000 2.438 23 N HA 0.050 4.789 4.740 -0.000 0.000 0.267 23 N C -1.780 173.729 175.510 -0.001 0.000 1.222 23 N CA -0.965 52.091 53.050 0.011 0.000 0.930 23 N CB 1.444 39.947 38.487 0.026 0.000 1.083 23 N HN 0.255 nan 8.380 nan 0.000 0.476 24 P HA -0.063 nan 4.420 nan 0.000 0.218 24 P C 0.937 178.230 177.300 -0.012 0.000 1.149 24 P CA 0.878 63.975 63.100 -0.005 0.000 0.817 24 P CB 0.430 32.132 31.700 0.003 0.000 0.785 25 E N -0.324 119.881 120.200 0.009 0.000 2.077 25 E HA -0.075 4.274 4.350 -0.000 0.000 0.193 25 E C 1.260 177.795 176.600 -0.108 0.000 0.989 25 E CA 0.565 56.971 56.400 0.010 0.000 0.800 25 E CB -0.680 29.093 29.700 0.121 0.000 0.746 25 E HN 0.290 nan 8.360 nan 0.000 0.452 29 I N 2.069 122.553 120.570 -0.144 0.000 2.439 29 I HA 0.106 4.276 4.170 -0.000 0.000 0.251 29 I C 2.019 178.057 176.117 -0.132 0.000 1.139 29 I CA 1.770 62.975 61.300 -0.158 0.000 1.438 29 I CB 0.166 37.977 38.000 -0.315 0.000 1.085 29 I HN 0.407 nan 8.210 nan 0.000 0.427 30 A N -0.458 122.279 122.820 -0.138 0.000 1.902 30 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 30 A C 2.359 179.904 177.584 -0.063 0.000 1.181 30 A CA 1.968 53.948 52.037 -0.095 0.000 0.623 30 A CB -1.105 17.844 19.000 -0.086 0.000 0.818 30 A HN 0.276 nan 8.150 nan 0.000 0.443 31 V N -0.461 119.419 119.914 -0.058 0.000 2.358 31 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 31 V C 2.579 178.652 176.094 -0.035 0.000 1.047 31 V CA 1.847 64.122 62.300 -0.041 0.000 1.035 31 V CB -0.671 31.130 31.823 -0.037 0.000 0.658 31 V HN 0.367 nan 8.190 nan 0.000 0.452 32 V N 0.001 119.892 119.914 -0.037 0.000 2.282 32 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 32 V C 2.175 178.259 176.094 -0.018 0.000 1.057 32 V CA 2.510 64.795 62.300 -0.025 0.000 1.032 32 V CB -0.473 31.338 31.823 -0.021 0.000 0.645 32 V HN 0.456 nan 8.190 nan 0.000 0.447 33 I N -0.743 119.812 120.570 -0.025 0.000 2.315 33 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 33 I C 2.666 178.770 176.117 -0.022 0.000 1.117 33 I CA 1.165 62.452 61.300 -0.021 0.000 1.404 33 I CB -0.385 37.595 38.000 -0.033 0.000 1.071 33 I HN 0.295 nan 8.210 nan 0.000 0.419 34 E N 0.742 120.926 120.200 -0.026 0.000 2.051 34 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 34 E C 2.396 178.985 176.600 -0.017 0.000 0.991 34 E CA 1.384 57.770 56.400 -0.023 0.000 0.799 34 E CB -0.153 29.532 29.700 -0.025 0.000 0.748 34 E HN 0.332 nan 8.360 nan 0.000 0.449 35 S N 0.819 116.510 115.700 -0.016 0.000 2.368 35 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 35 S C 2.149 176.745 174.600 -0.007 0.000 1.030 35 S CA 0.714 58.907 58.200 -0.012 0.000 0.999 35 S CB -0.203 62.989 63.200 -0.013 0.000 0.844 35 S HN 0.204 nan 8.310 nan 0.000 0.459 36 L N 1.327 122.547 121.223 -0.004 0.000 2.046 36 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 36 L C 2.576 179.445 176.870 -0.001 0.000 1.077 36 L CA 1.388 56.229 54.840 0.003 0.000 0.747 36 L CB -0.463 41.603 42.059 0.011 0.000 0.896 36 L HN 0.290 nan 8.230 nan 0.000 0.432 37 K N 0.726 121.121 120.400 -0.007 0.000 2.097 37 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 37 K C 2.118 178.713 176.600 -0.008 0.000 1.049 37 K CA 1.468 57.748 56.287 -0.010 0.000 0.933 37 K CB 0.079 32.570 32.500 -0.016 0.000 0.717 37 K HN 0.066 nan 8.250 nan 0.000 0.442 38 K N 0.267 120.662 120.400 -0.008 0.000 2.152 38 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 38 K C 1.811 178.409 176.600 -0.004 0.000 1.048 38 K CA 1.298 57.581 56.287 -0.007 0.000 0.933 38 K CB 0.154 32.649 32.500 -0.008 0.000 0.721 38 K HN 0.188 nan 8.250 nan 0.000 0.447 39 Q N -0.817 118.982 119.800 -0.002 0.000 2.365 39 Q HA 0.114 4.454 4.340 -0.000 0.000 0.203 39 Q C 0.831 176.832 176.000 0.001 0.000 0.929 39 Q CA 0.819 56.622 55.803 0.000 0.000 0.948 39 Q CB 1.024 29.764 28.738 0.003 0.000 1.043 39 Q HN 0.496 nan 8.270 nan 0.000 0.505 40 G N 1.353 110.152 108.800 -0.001 0.000 2.159 40 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 40 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 40 G C 0.165 175.065 174.900 0.000 0.000 0.977 40 G CA -0.035 45.064 45.100 -0.001 0.000 0.652 40 G HN 0.367 nan 8.290 nan 0.000 0.531 41 I N 1.733 122.304 120.570 0.002 0.000 2.321 41 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 41 I C 0.019 176.137 176.117 0.001 0.000 0.998 41 I CA -1.041 60.263 61.300 0.006 0.000 1.227 41 I CB 1.158 39.168 38.000 0.017 0.000 1.368 41 I HN -0.138 nan 8.210 nan 0.000 0.466 42 I N 7.789 128.356 120.570 -0.005 0.000 2.312 42 I HA 0.240 4.409 4.170 -0.000 0.000 0.290 42 I C 0.030 176.134 176.117 -0.022 0.000 1.008 42 I CA -0.668 60.622 61.300 -0.017 0.000 1.226 42 I CB 1.320 39.306 38.000 -0.023 0.000 1.371 42 I HN 0.138 nan 8.210 nan 0.000 0.468 43 V N 6.425 126.323 119.914 -0.026 0.000 2.318 43 V HA 0.272 4.392 4.120 -0.000 0.000 0.271 43 V C 0.694 176.739 176.094 -0.083 0.000 1.030 43 V CA -0.565 61.716 62.300 -0.032 0.000 0.844 43 V CB 1.325 33.147 31.823 -0.003 0.000 1.015 43 V HN 0.874 nan 8.190 nan 0.000 0.460 44 T N 3.780 118.257 114.554 -0.128 0.000 2.909 44 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 44 T C -0.202 174.278 174.700 -0.366 0.000 1.005 44 T CA -0.807 61.152 62.100 -0.234 0.000 1.084 44 T CB 1.329 70.044 68.868 -0.256 0.000 0.975 44 T HN 0.820 nan 8.240 nan 0.000 0.509 45 R N 0.937 121.170 120.500 -0.445 0.000 2.837 45 R HA 0.614 4.953 4.340 -0.000 0.000 0.271 45 R C -1.289 174.609 176.300 -0.670 0.000 0.993 45 R CA -1.076 54.736 56.100 -0.479 0.000 0.931 45 R CB 1.478 31.672 30.300 -0.176 0.000 1.206 45 R HN 0.732 nan 8.270 nan 0.000 0.474 46 H N 0.486 119.422 119.070 -0.223 0.000 2.747 46 H HA 0.344 4.900 4.556 -0.000 0.000 0.371 46 H C -1.068 174.331 175.328 0.118 0.000 1.161 46 H CA -0.962 55.017 56.048 -0.114 0.000 1.167 46 H CB 2.301 31.863 29.762 -0.333 0.000 1.732 46 H HN 0.576 nan 8.280 nan 0.000 0.544 47 N N 1.991 120.875 118.700 0.306 0.000 2.407 47 N HA 0.022 4.762 4.740 -0.000 0.000 0.277 47 N C 0.569 176.189 175.510 0.184 0.000 0.995 47 N CA -0.579 52.607 53.050 0.227 0.000 0.903 47 N CB 1.365 39.923 38.487 0.119 0.000 1.218 47 N HN 0.488 nan 8.380 nan 0.000 0.487 48 L N 4.308 125.521 121.223 -0.016 0.000 2.187 48 L HA 0.036 4.375 4.340 -0.000 0.000 0.213 48 L C 2.132 178.884 176.870 -0.196 0.000 1.100 48 L CA 1.676 56.222 54.840 -0.490 0.000 0.765 48 L CB -0.316 41.360 42.059 -0.638 0.000 0.904 48 L HN 0.700 nan 8.230 nan 0.000 0.437 49 R N -0.321 120.141 120.500 -0.064 0.000 2.092 49 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 49 R C 1.536 177.837 176.300 0.001 0.000 1.119 49 R CA 1.765 57.848 56.100 -0.029 0.000 0.970 49 R CB -0.245 30.052 30.300 -0.005 0.000 0.864 49 R HN 0.745 nan 8.270 nan 0.000 0.440 50 D N -1.586 118.835 120.400 0.034 0.000 2.417 50 D HA -0.036 4.604 4.640 -0.000 0.000 0.207 50 D C -0.067 176.277 176.300 0.072 0.000 1.075 50 D CA 0.160 54.188 54.000 0.046 0.000 0.851 50 D CB 0.386 41.214 40.800 0.047 0.000 0.976 50 D HN 0.232 nan 8.370 nan 0.000 0.505 51 E N 1.103 121.373 120.200 0.115 0.000 3.846 51 E HA 0.158 4.508 4.350 -0.000 0.000 0.216 51 E C -1.993 174.739 176.600 0.220 0.000 1.092 51 E CA -1.526 54.971 56.400 0.161 0.000 1.370 51 E CB 1.572 31.400 29.700 0.213 0.000 1.227 51 E HN 0.086 nan 8.360 nan 0.000 0.442 52 P HA -0.285 nan 4.420 nan 0.000 0.216 52 P C 1.675 179.081 177.300 0.177 0.000 1.150 52 P CA 1.292 64.432 63.100 0.067 0.000 0.843 52 P CB 0.138 31.844 31.700 0.011 0.000 0.787 53 Q N -0.173 119.705 119.800 0.131 0.000 2.124 53 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 53 Q C 2.079 178.148 176.000 0.115 0.000 0.977 53 Q CA 1.485 57.349 55.803 0.101 0.000 0.850 53 Q CB -1.711 27.064 28.738 0.062 0.000 0.901 53 Q HN 0.185 nan 8.270 nan 0.000 0.429 54 V N 0.403 120.395 119.914 0.130 0.000 2.667 54 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 54 V C 1.521 177.651 176.094 0.060 0.000 1.065 54 V CA 1.048 63.365 62.300 0.029 0.000 1.083 54 V CB -0.633 31.077 31.823 -0.187 0.000 0.692 54 V HN 0.328 nan 8.190 nan 0.000 0.468 55 Y N -1.038 119.311 120.300 0.083 0.000 2.509 55 Y HA -0.058 4.491 4.550 -0.000 0.000 0.293 55 Y C 2.221 178.120 175.900 -0.002 0.000 1.133 55 Y CA 1.367 59.503 58.100 0.060 0.000 1.283 55 Y CB 0.071 38.584 38.460 0.088 0.000 1.001 55 Y HN 0.179 nan 8.280 nan 0.000 0.555 56 V N -1.379 118.622 119.914 0.145 0.000 2.672 56 V HA -0.144 3.976 4.120 -0.000 0.000 0.242 56 V C 2.153 178.264 176.094 0.028 0.000 1.059 56 V CA 1.522 63.866 62.300 0.073 0.000 1.081 56 V CB -0.308 31.554 31.823 0.065 0.000 0.752 56 V HN 0.425 nan 8.190 nan 0.000 0.472 57 S N -0.015 115.700 115.700 0.024 0.000 2.436 57 S HA -0.036 4.433 4.470 -0.000 0.000 0.228 57 S C 1.134 175.724 174.600 -0.016 0.000 1.014 57 S CA 0.412 58.615 58.200 0.005 0.000 0.950 57 S CB -0.536 62.670 63.200 0.009 0.000 0.784 57 S HN 0.561 nan 8.310 nan 0.000 0.504 58 N N 2.270 120.946 118.700 -0.040 0.000 2.405 58 N HA 0.080 4.820 4.740 -0.000 0.000 0.260 58 N C 0.742 176.196 175.510 -0.093 0.000 1.152 58 N CA 0.047 53.050 53.050 -0.079 0.000 0.948 58 N CB 1.021 39.416 38.487 -0.154 0.000 1.111 58 N HN 0.476 nan 8.380 nan 0.000 0.485 59 K N 2.636 122.999 120.400 -0.061 0.000 2.057 59 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 59 K C 1.201 177.770 176.600 -0.053 0.000 1.050 59 K CA 1.409 57.670 56.287 -0.044 0.000 0.935 59 K CB 0.091 32.574 32.500 -0.028 0.000 0.715 59 K HN 0.471 nan 8.250 nan 0.000 0.439 60 T N 0.875 115.384 114.554 -0.076 0.000 2.684 60 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 60 T C 1.881 176.519 174.700 -0.103 0.000 1.036 60 T CA 1.540 63.594 62.100 -0.077 0.000 1.148 60 T CB -0.157 68.646 68.868 -0.109 0.000 0.863 60 T HN 0.014 nan 8.240 nan 0.000 0.436 61 V N 1.977 121.748 119.914 -0.238 0.000 2.307 61 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 61 V C 2.425 178.475 176.094 -0.073 0.000 1.045 61 V CA 1.872 63.995 62.300 -0.294 0.000 1.024 61 V CB -0.774 30.611 31.823 -0.730 0.000 0.651 61 V HN 0.474 nan 8.190 nan 0.000 0.449 62 N N 0.522 119.182 118.700 -0.066 0.000 2.069 62 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 62 N C 1.489 177.015 175.510 0.026 0.000 1.031 62 N CA 1.823 54.876 53.050 0.004 0.000 0.852 62 N CB -0.213 38.272 38.487 -0.004 0.000 1.018 62 N HN 0.433 nan 8.380 nan 0.000 0.423 63 D N -0.612 119.803 120.400 0.024 0.000 2.123 63 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 63 D C 1.531 177.861 176.300 0.050 0.000 0.992 63 D CA 0.756 54.770 54.000 0.023 0.000 0.833 63 D CB -0.439 40.377 40.800 0.027 0.000 0.954 63 D HN 0.339 nan 8.370 nan 0.000 0.455 64 F N 0.890 120.823 119.950 -0.028 0.000 2.163 64 F HA -0.028 4.498 4.527 -0.000 0.000 0.297 64 F C 2.150 177.989 175.800 0.065 0.000 1.094 64 F CA 0.849 58.874 58.000 0.043 0.000 1.290 64 F CB -0.046 38.981 39.000 0.045 0.000 1.017 64 F HN -0.128 nan 8.300 nan 0.000 0.483 65 L N -0.371 120.975 121.223 0.205 0.000 2.141 65 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 65 L C 2.464 179.332 176.870 -0.004 0.000 1.094 65 L CA 0.600 55.513 54.840 0.121 0.000 0.763 65 L CB -0.756 41.388 42.059 0.143 0.000 0.908 65 L HN 0.108 nan 8.230 nan 0.000 0.437 66 Q N 0.303 120.084 119.800 -0.033 0.000 2.135 66 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 66 Q C 2.140 178.046 176.000 -0.157 0.000 0.981 66 Q CA 1.554 57.314 55.803 -0.072 0.000 0.856 66 Q CB -0.174 28.528 28.738 -0.061 0.000 0.902 66 Q HN 0.445 nan 8.270 nan 0.000 0.425 67 K N -0.721 119.509 120.400 -0.284 0.000 2.007 67 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 67 K C 1.211 177.453 176.600 -0.598 0.000 1.047 67 K CA 1.272 57.241 56.287 -0.531 0.000 0.937 67 K CB 0.051 32.051 32.500 -0.833 0.000 0.718 67 K HN 0.299 nan 8.250 nan 0.000 0.438 68 H N -1.384 117.523 119.070 -0.271 0.000 2.705 68 H HA 0.306 4.861 4.556 -0.000 0.000 0.269 68 H C 0.311 175.585 175.328 -0.091 0.000 0.998 68 H CA 0.076 55.994 56.048 -0.216 0.000 1.193 68 H CB 1.259 30.818 29.762 -0.338 0.000 1.485 68 H HN 0.459 nan 8.280 nan 0.000 0.521 69 G N 0.564 109.379 108.800 0.025 0.000 2.781 69 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.683 69 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.683 69 G C 0.977 175.925 174.900 0.081 0.000 1.390 69 G CA -0.296 44.828 45.100 0.040 0.000 0.850 69 G HN 0.472 nan 8.290 nan 0.000 0.557 70 A N -0.577 122.280 122.820 0.062 0.000 2.131 70 A HA 0.021 4.341 4.320 -0.000 0.000 0.220 70 A C 1.934 179.562 177.584 0.074 0.000 1.158 70 A CA 2.407 54.485 52.037 0.068 0.000 0.665 70 A CB -0.287 18.731 19.000 0.030 0.000 0.795 70 A HN 0.719 nan 8.150 nan 0.000 0.460 71 D N -0.153 120.286 120.400 0.065 0.000 2.350 71 D HA 0.047 4.687 4.640 -0.000 0.000 0.216 71 D C 1.970 178.313 176.300 0.071 0.000 0.968 71 D CA 1.024 55.057 54.000 0.056 0.000 0.894 71 D CB -0.144 40.681 40.800 0.042 0.000 0.909 71 D HN 0.472 nan 8.370 nan 0.000 0.520 72 A N 0.148 123.037 122.820 0.116 0.000 2.119 72 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 72 A C 1.220 178.878 177.584 0.122 0.000 1.153 72 A CA 0.204 52.337 52.037 0.161 0.000 0.692 72 A CB -0.283 18.919 19.000 0.336 0.000 0.799 72 A HN 0.178 nan 8.150 nan 0.000 0.458 73 L N 1.400 122.689 121.223 0.110 0.000 2.439 73 L HA 0.216 4.556 4.340 -0.000 0.000 0.269 73 L C -2.007 174.854 176.870 -0.014 0.000 1.179 73 L CA -1.835 53.059 54.840 0.090 0.000 0.828 73 L CB 0.486 42.637 42.059 0.153 0.000 1.106 73 L HN 0.131 nan 8.230 nan 0.000 0.467 74 P HA 0.248 nan 4.420 nan 0.000 0.279 74 P C -0.818 176.437 177.300 -0.075 0.000 1.239 74 P CA -0.084 62.940 63.100 -0.125 0.000 0.789 74 P CB 1.223 32.579 31.700 -0.573 0.000 0.933 75 I N 1.898 122.492 120.570 0.039 0.000 2.441 75 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 75 I C 0.270 176.420 176.117 0.055 0.000 0.994 75 I CA -0.299 60.973 61.300 -0.047 0.000 1.144 75 I CB 1.882 39.796 38.000 -0.143 0.000 1.314 75 I HN 0.185 nan 8.210 nan 0.000 0.445 76 T N 6.947 121.500 114.554 -0.003 0.000 2.792 76 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 76 T C -0.269 174.407 174.700 -0.040 0.000 0.990 76 T CA -0.491 61.644 62.100 0.058 0.000 0.960 76 T CB 0.914 69.847 68.868 0.107 0.000 0.939 76 T HN 0.249 nan 8.240 nan 0.000 0.439 77 L N 3.199 124.422 121.223 -0.000 0.000 2.309 77 L HA 0.683 5.023 4.340 -0.000 0.000 0.282 77 L C -0.500 176.264 176.870 -0.176 0.000 1.036 77 L CA -1.076 53.712 54.840 -0.086 0.000 0.806 77 L CB 1.526 43.587 42.059 0.003 0.000 1.220 77 L HN 0.309 nan 8.230 nan 0.000 0.429 78 V N 2.019 121.757 119.914 -0.293 0.000 2.407 78 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 78 V C -0.388 175.549 176.094 -0.261 0.000 1.018 78 V CA -0.531 61.523 62.300 -0.410 0.000 0.842 78 V CB 1.396 32.725 31.823 -0.824 0.000 0.996 78 V HN 0.816 nan 8.190 nan 0.000 0.426 79 D N 4.476 124.767 120.400 -0.183 0.000 2.701 79 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 79 D C 1.371 177.616 176.300 -0.091 0.000 1.155 79 D CA 1.747 55.678 54.000 -0.115 0.000 0.649 79 D CB -0.994 39.739 40.800 -0.112 0.000 1.050 79 D HN 1.397 nan 8.370 nan 0.000 0.425 80 G N -0.654 108.099 108.800 -0.078 0.000 2.184 80 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 80 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 80 G C 0.108 174.957 174.900 -0.084 0.000 0.975 80 G CA 0.670 45.735 45.100 -0.058 0.000 0.642 80 G HN 0.511 nan 8.290 nan 0.000 0.536 81 E N -0.004 120.129 120.200 -0.112 0.000 2.202 81 E HA 0.521 4.871 4.350 -0.000 0.000 0.272 81 E C 0.547 177.050 176.600 -0.161 0.000 0.951 81 E CA -1.074 55.254 56.400 -0.120 0.000 0.813 81 E CB 1.580 31.220 29.700 -0.100 0.000 1.151 81 E HN 0.276 nan 8.360 nan 0.000 0.398 82 I N 2.130 122.593 120.570 -0.178 0.000 2.742 82 I HA -0.110 4.060 4.170 -0.000 0.000 0.287 82 I C 0.874 176.878 176.117 -0.188 0.000 1.186 82 I CA 0.567 61.719 61.300 -0.246 0.000 1.417 82 I CB 0.471 38.243 38.000 -0.381 0.000 1.377 82 I HN 0.686 nan 8.210 nan 0.000 0.556 83 A N 6.757 129.471 122.820 -0.175 0.000 2.070 83 A HA 0.425 4.745 4.320 -0.000 0.000 0.202 83 A C 0.451 178.036 177.584 0.002 0.000 1.277 83 A CA 0.283 52.261 52.037 -0.099 0.000 0.872 83 A CB 0.676 19.536 19.000 -0.233 0.000 0.933 83 A HN 0.465 nan 8.150 nan 0.000 0.475 84 V N 0.420 120.312 119.914 -0.036 0.000 2.932 84 V HA 0.612 4.732 4.120 -0.000 0.000 0.307 84 V C -0.634 175.397 176.094 -0.106 0.000 1.147 84 V CA -0.156 62.141 62.300 -0.005 0.000 0.951 84 V CB 1.954 33.839 31.823 0.103 0.000 1.031 84 V HN 0.564 nan 8.190 nan 0.000 0.426 85 S N 1.857 117.499 115.700 -0.097 0.000 2.661 85 S HA 0.742 5.212 4.470 -0.000 0.000 0.285 85 S C -0.219 174.349 174.600 -0.052 0.000 1.138 85 S CA -0.246 57.892 58.200 -0.102 0.000 0.855 85 S CB 2.445 65.581 63.200 -0.107 0.000 1.136 85 S HN 0.853 nan 8.310 nan 0.000 0.484 86 Q N -1.326 118.445 119.800 -0.048 0.000 3.595 86 Q HA -0.198 4.141 4.340 -0.000 0.000 0.208 86 Q C 0.393 176.335 176.000 -0.097 0.000 2.563 86 Q CA 2.494 58.271 55.803 -0.043 0.000 0.537 86 Q CB -2.598 26.132 28.738 -0.013 0.000 0.475 86 Q HN 1.216 nan 8.270 nan 0.000 0.677 87 T N -2.376 112.111 114.554 -0.112 0.000 2.907 87 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 87 T C -0.346 174.237 174.700 -0.195 0.000 1.066 87 T CA -0.790 61.239 62.100 -0.118 0.000 1.012 87 T CB 1.452 70.315 68.868 -0.008 0.000 1.184 87 T HN 0.110 nan 8.240 nan 0.000 0.522 88 Y N 1.269 121.599 120.300 0.050 0.000 2.326 88 Y HA 0.411 4.961 4.550 -0.000 0.000 0.333 88 Y C -1.941 173.992 175.900 0.055 0.000 1.240 88 Y CA -1.673 56.462 58.100 0.058 0.000 1.365 88 Y CB 0.004 38.491 38.460 0.045 0.000 1.289 88 Y HN 0.479 nan 8.280 nan 0.000 0.548 89 P HA 0.013 nan 4.420 nan 0.000 0.267 89 P C -0.350 176.981 177.300 0.052 0.000 1.200 89 P CA -0.245 62.942 63.100 0.145 0.000 0.772 89 P CB 0.320 32.164 31.700 0.240 0.000 0.855 90 T N -1.284 113.244 114.554 -0.044 0.000 2.860 90 T HA 0.077 4.427 4.350 -0.000 0.000 0.299 90 T C 1.256 175.890 174.700 -0.109 0.000 1.045 90 T CA -0.141 61.922 62.100 -0.061 0.000 1.071 90 T CB -0.107 68.711 68.868 -0.083 0.000 0.985 90 T HN 0.276 nan 8.240 nan 0.000 0.537 91 T N 0.946 115.452 114.554 -0.079 0.000 2.759 91 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 91 T C 1.882 176.499 174.700 -0.138 0.000 1.042 91 T CA 1.392 63.439 62.100 -0.088 0.000 1.140 91 T CB -0.245 68.588 68.868 -0.057 0.000 0.864 91 T HN 0.629 nan 8.240 nan 0.000 0.455 92 K N 0.671 120.982 120.400 -0.147 0.000 2.097 92 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 92 K C 1.473 177.886 176.600 -0.311 0.000 1.050 92 K CA 0.689 56.870 56.287 -0.177 0.000 0.938 92 K CB -0.007 32.413 32.500 -0.132 0.000 0.718 92 K HN 0.490 nan 8.250 nan 0.000 0.442 96 E N 0.450 120.542 120.200 -0.180 0.000 2.058 96 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 96 E C 1.309 177.934 176.600 0.041 0.000 0.997 96 E CA 1.919 58.250 56.400 -0.115 0.000 0.801 96 E CB -0.227 29.351 29.700 -0.204 0.000 0.746 96 E HN 0.697 nan 8.360 nan 0.000 0.450 97 W N 0.708 122.009 121.300 0.002 0.000 2.425 97 W HA -0.052 4.608 4.660 0.000 0.000 0.277 97 W C 2.302 178.822 176.519 0.000 0.000 1.231 97 W CA 1.828 59.174 57.345 0.001 0.000 1.248 97 W CB -0.904 28.558 29.460 0.003 0.000 1.117 97 W HN 0.328 nan 8.180 nan 0.000 0.568 98 T N -4.639 110.033 114.554 0.197 0.000 3.001 98 T HA 0.384 4.734 4.350 -0.000 0.000 0.251 98 T C 1.679 176.421 174.700 0.069 0.000 1.040 98 T CA 0.620 62.792 62.100 0.120 0.000 0.985 98 T CB 0.261 69.186 68.868 0.095 0.000 1.011 98 T HN 0.183 nan 8.240 nan 0.000 0.509 99 G N 1.107 109.939 108.800 0.055 0.000 2.155 99 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.257 99 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.257 99 G C 0.017 174.927 174.900 0.017 0.000 0.983 99 G CA 0.177 45.295 45.100 0.031 0.000 0.676 99 G HN 0.744 nan 8.290 nan 0.000 0.528 100 V N 0.829 120.752 119.914 0.014 0.000 2.394 100 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 100 V C 0.517 176.606 176.094 -0.008 0.000 1.031 100 V CA -0.959 61.343 62.300 0.004 0.000 0.881 100 V CB 1.695 33.523 31.823 0.008 0.000 0.982 100 V HN 0.399 nan 8.190 nan 0.000 0.451 101 N N 4.735 123.429 118.700 -0.011 0.000 2.406 101 N HA 0.140 4.880 4.740 -0.000 0.000 0.265 101 N C 0.125 175.624 175.510 -0.019 0.000 1.203 101 N CA 0.204 53.243 53.050 -0.018 0.000 0.945 101 N CB 0.458 38.937 38.487 -0.014 0.000 1.165 101 N HN 0.659 nan 8.380 nan 0.000 0.485 102 L N 1.802 123.010 121.223 -0.026 0.000 2.741 102 L HA 0.243 4.583 4.340 -0.000 0.000 0.237 102 L C 0.325 177.179 176.870 -0.027 0.000 1.178 102 L CA -0.462 54.362 54.840 -0.026 0.000 0.973 102 L CB -0.267 41.774 42.059 -0.030 0.000 1.255 102 L HN 0.410 nan 8.230 nan 0.000 0.498 103 D N 0.000 120.385 120.400 -0.025 0.000 6.856 103 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 103 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 103 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683