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 3kjk_1_K DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 I N 1.407 121.935 120.570 -0.069 0.000 2.353 3 I HA 0.450 4.621 4.170 0.001 0.000 0.293 3 I C 0.226 176.173 176.117 -0.283 0.000 0.992 3 I CA -0.652 60.525 61.300 -0.205 0.000 1.268 3 I CB 1.023 38.831 38.000 -0.320 0.000 1.387 3 I HN -0.006 nan 8.210 nan 0.000 0.478 4 R N 5.345 125.651 120.500 -0.323 0.000 2.445 4 R HA 0.472 4.813 4.340 0.001 0.000 0.308 4 R C -1.577 174.373 176.300 -0.584 0.000 0.961 4 R CA -0.884 54.989 56.100 -0.379 0.000 0.862 4 R CB 1.916 32.054 30.300 -0.270 0.000 1.144 4 R HN 0.449 nan 8.270 nan 0.000 0.447 5 Y N 2.525 122.600 120.300 -0.376 0.000 2.360 5 Y HA 0.408 4.959 4.550 0.001 0.000 0.337 5 Y C -0.173 175.442 175.900 -0.476 0.000 1.039 5 Y CA -0.496 57.447 58.100 -0.261 0.000 1.109 5 Y CB 1.186 39.569 38.460 -0.129 0.000 1.201 5 Y HN 0.369 nan 8.280 nan 0.000 0.458 6 F N 0.298 120.343 119.950 0.159 0.000 2.507 6 F HA 0.555 5.082 4.527 0.001 0.000 0.325 6 F C 0.701 176.512 175.800 0.018 0.000 1.116 6 F CA -1.345 56.745 58.000 0.149 0.000 0.930 6 F CB 2.120 41.244 39.000 0.206 0.000 1.146 6 F HN 0.702 nan 8.300 nan 0.000 0.447 7 G N 1.784 110.742 108.800 0.264 0.000 2.350 7 G HA2 -0.244 3.716 3.960 0.001 0.000 0.298 7 G HA3 -0.244 3.716 3.960 0.001 0.000 0.298 7 G C -0.116 174.751 174.900 -0.055 0.000 1.037 7 G CA -0.053 45.120 45.100 0.123 0.000 1.074 7 G HN 0.693 nan 8.290 nan 0.000 0.511 8 T N 1.162 115.700 114.554 -0.028 0.000 2.834 8 T HA 0.517 4.868 4.350 0.001 0.000 0.298 8 T C 1.056 175.650 174.700 -0.176 0.000 0.966 8 T CA 0.745 62.778 62.100 -0.112 0.000 1.141 8 T CB 1.114 69.923 68.868 -0.098 0.000 0.905 8 T HN 1.010 nan 8.240 nan 0.000 0.535 9 T N 0.971 115.338 114.554 -0.312 0.000 2.938 9 T HA 0.478 4.828 4.350 0.001 0.000 0.285 9 T C -1.882 172.687 174.700 -0.218 0.000 1.028 9 T CA -2.153 59.764 62.100 -0.304 0.000 1.005 9 T CB 1.134 69.691 68.868 -0.519 0.000 1.157 9 T HN 0.120 nan 8.240 nan 0.000 0.550 10 P HA 0.035 nan 4.420 nan 0.000 0.223 10 P C 1.211 178.476 177.300 -0.058 0.000 1.144 10 P CA 0.819 63.867 63.100 -0.086 0.000 0.783 10 P CB 0.153 31.823 31.700 -0.050 0.000 0.771 11 R N -1.808 118.658 120.500 -0.057 0.000 2.225 11 R HA 0.119 4.459 4.340 0.001 0.000 0.194 11 R C -0.016 176.389 176.300 0.174 0.000 0.949 11 R CA 0.273 56.422 56.100 0.082 0.000 1.088 11 R CB 0.611 31.037 30.300 0.211 0.000 1.106 11 R HN 0.210 nan 8.270 nan 0.000 0.566 12 Y N -3.300 116.991 120.300 -0.015 0.000 2.677 12 Y HA 0.580 5.131 4.550 0.001 0.000 0.334 12 Y C -1.465 174.424 175.900 -0.017 0.000 1.196 12 Y CA -1.313 56.780 58.100 -0.012 0.000 1.059 12 Y CB 1.082 39.534 38.460 -0.013 0.000 1.315 12 Y HN -0.296 nan 8.280 nan 0.000 0.455 13 S N 1.898 117.664 115.700 0.111 0.000 2.475 13 S HA 0.205 4.675 4.470 0.001 0.000 0.298 13 S C 0.519 175.171 174.600 0.086 0.000 1.119 13 S CA -0.806 57.419 58.200 0.041 0.000 1.085 13 S CB 1.464 64.772 63.200 0.180 0.000 1.028 13 S HN 0.739 nan 8.310 nan 0.000 0.489 14 E N 1.459 121.564 120.200 -0.157 0.000 2.118 14 E HA -0.096 4.255 4.350 0.001 0.000 0.195 14 E C 0.617 177.002 176.600 -0.359 0.000 0.992 14 E CA 0.847 56.979 56.400 -0.447 0.000 0.804 14 E CB 0.060 28.900 29.700 -1.434 0.000 0.741 14 E HN 0.653 nan 8.360 nan 0.000 0.458 15 A N 0.082 122.809 122.820 -0.155 0.000 2.486 15 A HA 0.560 4.881 4.320 0.001 0.000 0.300 15 A C -0.978 176.799 177.584 0.323 0.000 1.048 15 A CA -0.609 51.471 52.037 0.072 0.000 0.696 15 A CB 2.006 21.007 19.000 0.001 0.000 1.278 15 A HN -0.066 nan 8.150 nan 0.000 0.405 16 V N 0.623 120.708 119.914 0.285 0.000 2.709 16 V HA 0.838 4.958 4.120 0.001 0.000 0.308 16 V C 0.443 176.694 176.094 0.262 0.000 1.062 16 V CA -0.040 62.389 62.300 0.215 0.000 0.901 16 V CB 2.187 34.058 31.823 0.080 0.000 1.003 16 V HN 1.433 nan 8.190 nan 0.000 0.425 17 G N 2.133 111.057 108.800 0.208 0.000 2.643 17 G HA2 0.829 4.789 3.960 0.001 0.000 0.305 17 G HA3 0.829 4.789 3.960 0.001 0.000 0.305 17 G C -1.021 173.935 174.900 0.093 0.000 1.387 17 G CA -0.261 44.969 45.100 0.218 0.000 0.982 17 G HN 1.243 nan 8.290 nan 0.000 0.501 18 A N 2.322 125.214 122.820 0.121 0.000 2.488 18 A HA 0.655 4.976 4.320 0.001 0.000 0.295 18 A C 0.164 177.802 177.584 0.091 0.000 1.045 18 A CA -0.588 51.494 52.037 0.074 0.000 0.703 18 A CB 1.086 20.114 19.000 0.046 0.000 1.271 18 A HN 1.645 nan 8.150 nan 0.000 0.400 19 N N 0.739 119.475 118.700 0.061 0.000 2.714 19 N HA -0.144 4.596 4.740 0.001 0.000 0.252 19 N C 1.254 176.797 175.510 0.055 0.000 1.014 19 N CA 2.776 55.858 53.050 0.055 0.000 0.735 19 N CB -0.910 37.610 38.487 0.055 0.000 0.924 19 N HN 2.524 nan 8.380 nan 0.000 0.540 20 G N -1.715 107.116 108.800 0.052 0.000 2.377 20 G HA2 -0.342 3.618 3.960 0.001 0.000 0.250 20 G HA3 -0.342 3.618 3.960 0.001 0.000 0.250 20 G C 0.284 175.202 174.900 0.029 0.000 1.039 20 G CA 0.525 45.648 45.100 0.038 0.000 0.625 20 G HN 0.507 nan 8.290 nan 0.000 0.526 21 L N 0.804 122.053 121.223 0.043 0.000 2.417 21 L HA 0.614 4.955 4.340 0.001 0.000 0.268 21 L C 0.503 177.378 176.870 0.008 0.000 1.158 21 L CA -0.281 54.554 54.840 -0.008 0.000 0.819 21 L CB 0.977 43.063 42.059 0.046 0.000 1.112 21 L HN 0.194 nan 8.230 nan 0.000 0.458 22 I N 2.106 122.593 120.570 -0.138 0.000 2.499 22 I HA 0.293 4.464 4.170 0.001 0.000 0.288 22 I C -1.101 174.885 176.117 -0.219 0.000 1.048 22 I CA -0.169 61.098 61.300 -0.054 0.000 1.062 22 I CB 1.748 39.716 38.000 -0.054 0.000 1.238 22 I HN 0.270 nan 8.210 nan 0.000 0.426 23 F N 6.310 126.284 119.950 0.039 0.000 2.375 23 F HA 0.492 5.019 4.527 0.001 0.000 0.361 23 F C 0.016 175.835 175.800 0.032 0.000 1.117 23 F CA -0.586 57.438 58.000 0.040 0.000 1.037 23 F CB 1.115 40.139 39.000 0.041 0.000 1.192 23 F HN 0.102 nan 8.300 nan 0.000 0.452 24 L N 2.197 123.505 121.223 0.141 0.000 2.399 24 L HA 0.370 4.711 4.340 0.001 0.000 0.266 24 L C 0.611 177.525 176.870 0.073 0.000 1.114 24 L CA -0.530 54.353 54.840 0.072 0.000 0.804 24 L CB 1.286 43.376 42.059 0.051 0.000 1.146 24 L HN 0.544 nan 8.230 nan 0.000 0.451 25 S N 0.543 116.244 115.700 0.001 0.000 2.593 25 S HA 0.257 4.728 4.470 0.001 0.000 0.269 25 S C 0.592 175.168 174.600 -0.040 0.000 1.334 25 S CA -0.320 57.863 58.200 -0.028 0.000 1.015 25 S CB 1.315 64.465 63.200 -0.084 0.000 0.912 25 S HN 0.781 nan 8.310 nan 0.000 0.541 29 P HA 0.369 nan 4.420 nan 0.000 0.267 29 P C 0.014 177.110 177.300 -0.341 0.000 1.209 29 P CA 0.387 63.242 63.100 -0.407 0.000 0.763 29 P CB 0.545 32.079 31.700 -0.277 0.000 0.816 30 E N 1.191 121.305 120.200 -0.144 0.000 2.431 30 E HA 0.108 4.458 4.350 0.001 0.000 0.200 30 E C 0.148 176.760 176.600 0.019 0.000 0.995 30 E CA 0.240 56.622 56.400 -0.031 0.000 0.915 30 E CB 0.282 29.978 29.700 -0.008 0.000 0.930 30 E HN 0.477 nan 8.360 nan 0.000 0.496 31 N N -0.242 118.459 118.700 0.001 0.000 2.494 31 N HA 0.429 5.170 4.740 0.001 0.000 0.270 31 N C -0.427 175.096 175.510 0.020 0.000 1.285 31 N CA 0.114 53.177 53.050 0.022 0.000 0.812 31 N CB 2.153 40.647 38.487 0.013 0.000 1.557 31 N HN 0.132 nan 8.380 nan 0.000 0.487 32 G N 0.336 109.156 108.800 0.032 0.000 2.690 32 G HA2 -0.157 3.803 3.960 0.001 0.000 0.686 32 G HA3 -0.157 3.803 3.960 0.001 0.000 0.686 32 G C -0.179 174.751 174.900 0.051 0.000 1.277 32 G CA -0.280 44.839 45.100 0.032 0.000 0.799 32 G HN 0.638 nan 8.290 nan 0.000 0.613 33 E N -0.907 119.321 120.200 0.047 0.000 2.357 33 E HA 0.134 4.484 4.350 0.001 0.000 0.202 33 E C 1.728 178.360 176.600 0.053 0.000 0.855 33 E CA 0.634 57.067 56.400 0.056 0.000 1.048 33 E CB 0.333 30.060 29.700 0.045 0.000 1.037 33 E HN 0.906 nan 8.360 nan 0.000 0.499 34 T N -1.328 113.250 114.554 0.040 0.000 2.828 34 T HA 0.411 4.762 4.350 0.001 0.000 0.290 34 T C 1.313 176.035 174.700 0.036 0.000 1.019 34 T CA -0.015 62.108 62.100 0.037 0.000 1.031 34 T CB 1.667 70.553 68.868 0.029 0.000 1.001 34 T HN 0.058 nan 8.240 nan 0.000 0.531 35 A N 1.681 124.523 122.820 0.037 0.000 1.892 35 A HA 0.030 4.350 4.320 0.001 0.000 0.218 35 A C 2.670 180.266 177.584 0.021 0.000 1.188 35 A CA 2.318 54.375 52.037 0.033 0.000 0.631 35 A CB -1.620 17.403 19.000 0.037 0.000 0.822 35 A HN 1.318 nan 8.150 nan 0.000 0.447 36 A N -0.544 122.288 122.820 0.020 0.000 1.898 36 A HA -0.151 4.170 4.320 0.001 0.000 0.216 36 A C 1.929 179.518 177.584 0.008 0.000 1.181 36 A CA 1.660 53.707 52.037 0.015 0.000 0.620 36 A CB -0.525 18.486 19.000 0.018 0.000 0.819 36 A HN 0.648 nan 8.150 nan 0.000 0.442 37 E N -0.339 119.867 120.200 0.010 0.000 2.077 37 E HA -0.214 4.136 4.350 0.001 0.000 0.193 37 E C 2.316 178.912 176.600 -0.006 0.000 0.989 37 E CA 1.433 57.836 56.400 0.006 0.000 0.800 37 E CB -0.189 29.520 29.700 0.014 0.000 0.746 37 E HN 0.716 nan 8.360 nan 0.000 0.452 38 Q N -0.067 119.731 119.800 -0.004 0.000 2.123 38 Q HA -0.086 4.254 4.340 0.001 0.000 0.199 38 Q C 2.215 178.184 176.000 -0.051 0.000 0.966 38 Q CA 1.433 57.222 55.803 -0.024 0.000 0.845 38 Q CB 0.002 28.737 28.738 -0.006 0.000 0.907 38 Q HN 0.236 nan 8.270 nan 0.000 0.439 39 T N 1.233 115.764 114.554 -0.038 0.000 2.708 39 T HA -0.156 4.195 4.350 0.001 0.000 0.266 39 T C 1.986 176.624 174.700 -0.104 0.000 1.037 39 T CA 1.277 63.342 62.100 -0.058 0.000 1.146 39 T CB -0.291 68.567 68.868 -0.017 0.000 0.865 39 T HN 0.388 nan 8.240 nan 0.000 0.435 40 A N 1.477 124.253 122.820 -0.074 0.000 1.940 40 A HA -0.180 4.141 4.320 0.001 0.000 0.219 40 A C 2.077 179.601 177.584 -0.099 0.000 1.176 40 A CA 2.187 54.173 52.037 -0.086 0.000 0.631 40 A CB -0.854 18.126 19.000 -0.034 0.000 0.814 40 A HN 0.561 nan 8.150 nan 0.000 0.446 41 D N -0.869 119.486 120.400 -0.076 0.000 2.097 41 D HA -0.108 4.532 4.640 0.001 0.000 0.197 41 D C 1.778 178.020 176.300 -0.096 0.000 0.984 41 D CA 1.471 55.429 54.000 -0.070 0.000 0.826 41 D CB -0.048 40.718 40.800 -0.056 0.000 0.973 41 D HN 0.114 nan 8.370 nan 0.000 0.460 42 V N 0.487 120.327 119.914 -0.122 0.000 2.343 42 V HA -0.205 3.916 4.120 0.001 0.000 0.247 42 V C 2.530 178.516 176.094 -0.180 0.000 1.051 42 V CA 1.263 63.483 62.300 -0.133 0.000 1.036 42 V CB -0.456 31.288 31.823 -0.133 0.000 0.654 42 V HN 0.346 nan 8.190 nan 0.000 0.451 43 L N -0.114 120.920 121.223 -0.315 0.000 2.141 43 L HA -0.126 4.214 4.340 0.001 0.000 0.209 43 L C 2.656 179.326 176.870 -0.333 0.000 1.094 43 L CA 1.343 55.811 54.840 -0.620 0.000 0.763 43 L CB -0.734 40.630 42.059 -1.158 0.000 0.908 43 L HN 0.367 nan 8.230 nan 0.000 0.437 44 A N -0.429 122.291 122.820 -0.166 0.000 1.930 44 A HA -0.213 4.107 4.320 0.001 0.000 0.217 44 A C 2.227 179.806 177.584 -0.008 0.000 1.175 44 A CA 1.267 53.281 52.037 -0.039 0.000 0.627 44 A CB -0.326 18.655 19.000 -0.032 0.000 0.815 44 A HN 0.454 nan 8.150 nan 0.000 0.443 45 Q N -0.561 119.237 119.800 -0.003 0.000 2.119 45 Q HA -0.063 4.277 4.340 0.001 0.000 0.201 45 Q C 1.990 178.093 176.000 0.172 0.000 0.972 45 Q CA 1.355 57.205 55.803 0.079 0.000 0.847 45 Q CB -0.288 28.528 28.738 0.129 0.000 0.903 45 Q HN 0.727 nan 8.270 nan 0.000 0.433 46 I N 1.102 121.742 120.570 0.117 0.000 2.226 46 I HA -0.291 3.879 4.170 0.001 0.000 0.245 46 I C 1.649 177.891 176.117 0.209 0.000 1.100 46 I CA 1.061 62.465 61.300 0.173 0.000 1.374 46 I CB -0.240 37.808 38.000 0.079 0.000 1.057 46 I HN 0.164 nan 8.210 nan 0.000 0.413 47 D N 0.669 121.187 120.400 0.196 0.000 2.123 47 D HA -0.163 4.477 4.640 0.001 0.000 0.196 47 D C 2.350 178.683 176.300 0.054 0.000 0.992 47 D CA 1.218 55.326 54.000 0.181 0.000 0.833 47 D CB -0.213 40.707 40.800 0.200 0.000 0.954 47 D HN 0.295 nan 8.370 nan 0.000 0.455 48 R N -0.525 119.958 120.500 -0.027 0.000 2.073 48 R HA -0.127 4.214 4.340 0.001 0.000 0.234 48 R C 2.496 178.643 176.300 -0.255 0.000 1.134 48 R CA 1.236 57.216 56.100 -0.200 0.000 0.952 48 R CB -0.442 29.646 30.300 -0.353 0.000 0.850 48 R HN 0.313 nan 8.270 nan 0.000 0.433 49 W N 1.028 122.326 121.300 -0.003 0.000 2.388 49 W HA -0.056 4.604 4.660 0.001 0.000 0.294 49 W C 2.053 178.513 176.519 -0.099 0.000 1.212 49 W CA 0.378 57.700 57.345 -0.038 0.000 1.271 49 W CB -0.293 29.162 29.460 -0.007 0.000 1.126 49 W HN 0.024 nan 8.180 nan 0.000 0.535 50 L N -0.016 121.296 121.223 0.150 0.000 2.042 50 L HA -0.239 4.102 4.340 0.001 0.000 0.210 50 L C 2.659 179.510 176.870 -0.031 0.000 1.076 50 L CA 1.392 56.260 54.840 0.047 0.000 0.749 50 L CB -1.194 40.912 42.059 0.079 0.000 0.893 50 L HN 0.010 nan 8.230 nan 0.000 0.432 51 A N -0.727 122.072 122.820 -0.034 0.000 1.933 51 A HA -0.189 4.131 4.320 0.001 0.000 0.218 51 A C 2.229 179.764 177.584 -0.082 0.000 1.175 51 A CA 1.386 53.385 52.037 -0.065 0.000 0.628 51 A CB -0.336 18.624 19.000 -0.067 0.000 0.814 51 A HN 0.334 nan 8.150 nan 0.000 0.444 52 E N -0.545 119.598 120.200 -0.096 0.000 2.150 52 E HA -0.129 4.222 4.350 0.001 0.000 0.193 52 E C 1.686 178.171 176.600 -0.192 0.000 0.985 52 E CA 1.081 57.434 56.400 -0.079 0.000 0.814 52 E CB -0.340 29.346 29.700 -0.023 0.000 0.752 52 E HN 0.643 nan 8.360 nan 0.000 0.466 53 C N 0.104 119.199 119.300 -0.341 0.000 2.626 53 C HA 0.262 4.723 4.460 0.001 0.000 0.266 53 C C 1.478 176.357 174.990 -0.185 0.000 1.317 53 C CA 0.325 59.039 59.018 -0.506 0.000 1.716 53 C CB -0.919 26.500 27.740 -0.534 0.000 1.819 53 C HN 0.567 nan 8.230 nan 0.000 0.578 54 G N 1.336 110.066 108.800 -0.116 0.000 2.182 54 G HA2 -0.189 3.772 3.960 0.001 0.000 0.248 54 G HA3 -0.189 3.772 3.960 0.001 0.000 0.248 54 G C 0.066 174.887 174.900 -0.132 0.000 1.042 54 G CA 0.572 45.619 45.100 -0.089 0.000 0.775 54 G HN 0.599 nan 8.290 nan 0.000 0.501 55 S N -0.791 114.831 115.700 -0.131 0.000 2.810 55 S HA 0.825 5.295 4.470 0.001 0.000 0.315 55 S C -0.792 173.748 174.600 -0.101 0.000 1.138 55 S CA 0.525 58.635 58.200 -0.151 0.000 0.889 55 S CB 1.782 64.930 63.200 -0.088 0.000 1.236 55 S HN 0.987 nan 8.310 nan 0.000 0.548 56 D N -0.934 119.437 120.400 -0.049 0.000 2.692 56 D HA 0.255 4.896 4.640 0.001 0.000 0.303 56 D C 0.070 176.385 176.300 0.025 0.000 1.278 56 D CA -0.681 53.318 54.000 -0.000 0.000 0.852 56 D CB 0.276 41.067 40.800 -0.016 0.000 1.375 56 D HN 0.516 nan 8.370 nan 0.000 0.453 57 K N -0.770 119.590 120.400 -0.068 0.000 2.360 57 K HA 0.026 4.346 4.320 0.001 0.000 0.201 57 K C 1.274 177.724 176.600 -0.251 0.000 1.046 57 K CA 1.220 57.367 56.287 -0.234 0.000 0.945 57 K CB -0.297 31.756 32.500 -0.745 0.000 0.750 57 K HN 0.321 nan 8.250 nan 0.000 0.464 58 A N 1.014 123.750 122.820 -0.141 0.000 2.251 58 A HA 0.038 4.358 4.320 0.001 0.000 0.209 58 A C 0.230 177.676 177.584 -0.230 0.000 1.187 58 A CA 0.231 52.164 52.037 -0.174 0.000 0.823 58 A CB -0.346 18.567 19.000 -0.145 0.000 0.846 58 A HN 0.437 nan 8.150 nan 0.000 0.486 59 H N -1.578 117.434 119.070 -0.097 0.000 2.567 59 H HA 0.332 4.889 4.556 0.001 0.000 0.267 59 H C -0.554 174.745 175.328 -0.048 0.000 1.148 59 H CA -0.366 55.643 56.048 -0.065 0.000 1.031 59 H CB 0.502 30.230 29.762 -0.056 0.000 1.691 59 H HN 0.119 nan 8.280 nan 0.000 0.588 60 V N 2.201 122.134 119.914 0.032 0.000 2.488 60 V HA 0.015 4.135 4.120 0.001 0.000 0.277 60 V C 1.228 177.337 176.094 0.025 0.000 1.046 60 V CA 0.163 62.491 62.300 0.047 0.000 0.986 60 V CB 1.121 33.003 31.823 0.099 0.000 0.989 60 V HN 0.509 nan 8.190 nan 0.000 0.475 61 L N 2.435 123.665 121.223 0.012 0.000 2.253 61 L HA 0.323 4.664 4.340 0.001 0.000 0.205 61 L C 0.505 177.390 176.870 0.025 0.000 1.078 61 L CA 0.744 55.584 54.840 -0.000 0.000 0.805 61 L CB 0.139 42.178 42.059 -0.033 0.000 0.963 61 L HN 0.673 nan 8.230 nan 0.000 0.459 62 D N -0.657 119.765 120.400 0.036 0.000 2.947 62 D HA 0.608 5.249 4.640 0.001 0.000 0.224 62 D C -1.453 174.897 176.300 0.084 0.000 1.230 62 D CA -0.195 53.834 54.000 0.049 0.000 0.871 62 D CB 2.208 43.016 40.800 0.014 0.000 1.671 62 D HN 0.063 nan 8.370 nan 0.000 0.507 63 A N 2.398 125.269 122.820 0.086 0.000 2.402 63 A HA 0.592 4.912 4.320 0.001 0.000 0.291 63 A C -1.400 176.134 177.584 -0.083 0.000 1.051 63 A CA -0.626 51.452 52.037 0.069 0.000 0.716 63 A CB 1.347 20.494 19.000 0.246 0.000 1.223 63 A HN 0.364 nan 8.150 nan 0.000 0.425 64 V N 3.905 123.740 119.914 -0.132 0.000 2.370 64 V HA 0.396 4.517 4.120 0.001 0.000 0.279 64 V C -0.208 175.615 176.094 -0.452 0.000 1.029 64 V CA -0.106 62.003 62.300 -0.319 0.000 0.870 64 V CB 1.064 32.677 31.823 -0.351 0.000 0.984 64 V HN 0.707 nan 8.190 nan 0.000 0.451 65 I N 5.691 125.965 120.570 -0.493 0.000 2.355 65 I HA 0.399 4.569 4.170 0.001 0.000 0.288 65 I C -1.003 174.882 176.117 -0.386 0.000 0.999 65 I CA -0.504 60.562 61.300 -0.389 0.000 1.163 65 I CB 0.961 38.752 38.000 -0.348 0.000 1.316 65 I HN 0.490 nan 8.210 nan 0.000 0.454 66 Y N 6.571 126.844 120.300 -0.045 0.000 2.326 66 Y HA 0.552 5.103 4.550 0.001 0.000 0.337 66 Y C -0.083 175.814 175.900 -0.005 0.000 1.023 66 Y CA -0.615 57.473 58.100 -0.020 0.000 1.143 66 Y CB 0.958 39.414 38.460 -0.006 0.000 1.183 66 Y HN 0.341 nan 8.280 nan 0.000 0.485 67 L N 4.008 125.312 121.223 0.136 0.000 2.322 67 L HA 0.492 4.832 4.340 0.001 0.000 0.281 67 L C 1.460 178.388 176.870 0.097 0.000 1.014 67 L CA -0.834 54.066 54.840 0.099 0.000 0.815 67 L CB 2.046 44.148 42.059 0.073 0.000 1.247 67 L HN 0.700 nan 8.230 nan 0.000 0.421 68 R N 1.167 121.723 120.500 0.092 0.000 2.091 68 R HA -0.122 4.219 4.340 0.001 0.000 0.238 68 R C 0.307 176.637 176.300 0.050 0.000 1.136 68 R CA 1.584 57.727 56.100 0.072 0.000 0.959 68 R CB 0.234 30.580 30.300 0.076 0.000 0.856 68 R HN 0.726 nan 8.270 nan 0.000 0.437 72 D N 0.176 120.628 120.400 0.086 0.000 2.340 72 D HA 0.129 4.769 4.640 0.001 0.000 0.220 72 D C 1.487 177.857 176.300 0.117 0.000 1.039 72 D CA -0.343 53.708 54.000 0.085 0.000 0.866 72 D CB 0.310 41.151 40.800 0.067 0.000 0.913 72 D HN 0.294 nan 8.370 nan 0.000 0.523 73 Y N 2.477 122.773 120.300 -0.007 0.000 2.014 73 Y HA -0.340 4.211 4.550 0.001 0.000 0.272 73 Y C 2.331 178.227 175.900 -0.007 0.000 1.164 73 Y CA 1.971 60.059 58.100 -0.019 0.000 1.114 73 Y CB -0.629 37.818 38.460 -0.022 0.000 0.961 73 Y HN 0.016 nan 8.280 nan 0.000 0.489 74 A N 0.011 122.827 122.820 -0.007 0.000 1.940 74 A HA -0.174 4.146 4.320 0.001 0.000 0.219 74 A C 1.601 179.147 177.584 -0.063 0.000 1.176 74 A CA 1.207 53.191 52.037 -0.089 0.000 0.631 74 A CB -0.859 18.142 19.000 0.002 0.000 0.814 74 A HN 0.627 nan 8.150 nan 0.000 0.446 78 G N 1.476 110.288 108.800 0.020 0.000 2.446 78 G HA2 -0.168 3.792 3.960 0.001 0.000 0.217 78 G HA3 -0.168 3.792 3.960 0.001 0.000 0.217 78 G C 1.409 176.355 174.900 0.076 0.000 1.168 78 G CA 1.808 46.932 45.100 0.040 0.000 0.771 78 G HN 0.168 nan 8.290 nan 0.000 0.551 79 V N 0.104 120.071 119.914 0.089 0.000 2.379 79 V HA -0.094 4.026 4.120 0.001 0.000 0.245 79 V C 2.313 178.515 176.094 0.179 0.000 1.044 79 V CA 1.563 63.923 62.300 0.101 0.000 1.036 79 V CB -0.746 31.113 31.823 0.061 0.000 0.664 79 V HN 0.656 nan 8.190 nan 0.000 0.453 80 W N 1.851 123.166 121.300 0.025 0.000 2.354 80 W HA -0.197 4.463 4.660 0.001 0.000 0.315 80 W C 2.002 178.616 176.519 0.159 0.000 1.206 80 W CA 2.170 59.574 57.345 0.099 0.000 1.290 80 W CB -0.411 29.067 29.460 0.031 0.000 1.152 80 W HN 0.348 nan 8.180 nan 0.000 0.489 81 D N 0.711 121.252 120.400 0.235 0.000 2.149 81 D HA -0.159 4.482 4.640 0.001 0.000 0.198 81 D C 2.285 178.581 176.300 -0.007 0.000 0.990 81 D CA 2.192 56.245 54.000 0.089 0.000 0.839 81 D CB -0.797 40.069 40.800 0.110 0.000 0.948 81 D HN 0.202 nan 8.370 nan 0.000 0.460 82 A N -0.730 122.112 122.820 0.037 0.000 2.067 82 A HA -0.049 4.271 4.320 0.001 0.000 0.217 82 A C 1.986 179.582 177.584 0.020 0.000 1.156 82 A CA 0.678 52.727 52.037 0.021 0.000 0.683 82 A CB -0.752 18.275 19.000 0.045 0.000 0.808 82 A HN 0.401 nan 8.150 nan 0.000 0.455 83 W N 1.261 122.447 121.300 -0.189 0.000 2.525 83 W HA 0.141 4.802 4.660 0.001 0.000 0.288 83 W C 0.701 177.027 176.519 -0.322 0.000 1.200 83 W CA 1.119 58.327 57.345 -0.229 0.000 1.349 83 W CB -0.273 29.056 29.460 -0.218 0.000 1.102 83 W HN 0.114 nan 8.180 nan 0.000 0.558 84 V N 1.913 121.519 119.914 -0.513 0.000 3.032 84 V HA 0.355 4.476 4.120 0.001 0.000 0.307 84 V C 0.427 176.180 176.094 -0.570 0.000 1.097 84 V CA -0.647 61.192 62.300 -0.768 0.000 1.191 84 V CB -0.430 31.010 31.823 -0.639 0.000 0.964 84 V HN 0.302 nan 8.190 nan 0.000 0.494 85 A N 3.908 126.397 122.820 -0.551 0.000 2.395 85 A HA 0.668 4.988 4.320 0.001 0.000 0.286 85 A C 0.843 178.278 177.584 -0.248 0.000 1.193 85 A CA 0.092 51.910 52.037 -0.366 0.000 0.852 85 A CB -0.611 18.186 19.000 -0.338 0.000 1.118 85 A HN 2.087 nan 8.150 nan 0.000 0.524 86 A N 2.366 125.070 122.820 -0.192 0.000 2.540 86 A HA 0.458 4.778 4.320 0.001 0.000 0.239 86 A C 1.708 179.224 177.584 -0.115 0.000 1.061 86 A CA 0.784 52.742 52.037 -0.131 0.000 0.758 86 A CB -0.501 18.437 19.000 -0.103 0.000 0.991 86 A HN 2.684 nan 8.150 nan 0.000 0.502 87 G N 1.822 110.569 108.800 -0.088 0.000 2.212 87 G HA2 -0.292 3.668 3.960 0.001 0.000 0.266 87 G HA3 -0.292 3.668 3.960 0.001 0.000 0.266 87 G C 0.618 175.464 174.900 -0.090 0.000 0.978 87 G CA 0.854 45.908 45.100 -0.077 0.000 0.632 87 G HN 0.935 nan 8.290 nan 0.000 0.537 88 R N 0.876 121.306 120.500 -0.117 0.000 2.688 88 R HA 0.266 4.606 4.340 0.001 0.000 0.396 88 R C 0.424 176.647 176.300 -0.130 0.000 1.081 88 R CA 0.419 56.438 56.100 -0.135 0.000 1.093 88 R CB 0.537 30.726 30.300 -0.184 0.000 1.338 88 R HN 0.453 nan 8.270 nan 0.000 0.613 89 T N -0.318 114.185 114.554 -0.084 0.000 2.884 89 T HA 0.361 4.711 4.350 0.001 0.000 0.298 89 T C -1.393 173.324 174.700 0.030 0.000 0.998 89 T CA -1.213 60.865 62.100 -0.036 0.000 1.124 89 T CB 1.251 70.128 68.868 0.016 0.000 0.931 89 T HN 0.007 nan 8.240 nan 0.000 0.531 90 P HA 0.449 nan 4.420 nan 0.000 0.279 90 P C -0.406 176.973 177.300 0.131 0.000 1.276 90 P CA -0.762 62.405 63.100 0.112 0.000 0.801 90 P CB 0.407 32.213 31.700 0.177 0.000 1.127 91 A N 1.067 123.939 122.820 0.086 0.000 2.498 91 A HA 0.299 4.619 4.320 0.001 0.000 0.239 91 A C 0.455 178.082 177.584 0.072 0.000 1.068 91 A CA 0.166 52.242 52.037 0.065 0.000 0.766 91 A CB -0.349 18.673 19.000 0.036 0.000 1.003 91 A HN 0.589 nan 8.150 nan 0.000 0.497 92 R N 0.688 121.210 120.500 0.035 0.000 2.725 92 R HA 0.664 5.004 4.340 0.001 0.000 0.277 92 R C -1.245 175.010 176.300 -0.074 0.000 0.987 92 R CA -0.244 55.836 56.100 -0.033 0.000 0.901 92 R CB 2.147 32.416 30.300 -0.052 0.000 1.207 92 R HN 1.054 nan 8.270 nan 0.000 0.463 93 A N 1.858 124.595 122.820 -0.139 0.000 2.486 93 A HA 0.554 4.874 4.320 0.001 0.000 0.300 93 A C -1.665 175.792 177.584 -0.211 0.000 1.048 93 A CA -0.605 51.347 52.037 -0.141 0.000 0.696 93 A CB 1.650 20.578 19.000 -0.120 0.000 1.278 93 A HN 0.751 nan 8.150 nan 0.000 0.405 94 C N 3.335 122.539 119.300 -0.160 0.000 2.381 94 C HA 0.792 5.253 4.460 0.001 0.000 0.328 94 C C -0.460 174.445 174.990 -0.141 0.000 1.190 94 C CA 0.013 58.936 59.018 -0.157 0.000 1.369 94 C CB -0.383 27.346 27.740 -0.018 0.000 2.029 94 C HN 1.515 nan 8.230 nan 0.000 0.448 95 V N 2.864 122.692 119.914 -0.142 0.000 3.074 95 V HA 0.654 4.774 4.120 0.001 0.000 0.314 95 V C -0.531 175.569 176.094 0.011 0.000 1.117 95 V CA -0.611 61.649 62.300 -0.067 0.000 1.014 95 V CB 1.844 33.650 31.823 -0.028 0.000 1.057 95 V HN 0.856 nan 8.190 nan 0.000 0.438 96 E N 1.319 121.531 120.200 0.019 0.000 2.130 96 E HA 0.674 5.024 4.350 0.001 0.000 0.284 96 E C -0.496 176.152 176.600 0.080 0.000 1.018 96 E CA -0.280 56.147 56.400 0.045 0.000 0.817 96 E CB 1.210 30.915 29.700 0.007 0.000 1.078 96 E HN 1.201 nan 8.360 nan 0.000 0.396 97 A N 5.093 127.980 122.820 0.113 0.000 2.459 97 A HA 0.434 4.755 4.320 0.001 0.000 0.296 97 A C -0.683 176.931 177.584 0.050 0.000 1.039 97 A CA -0.806 51.276 52.037 0.075 0.000 0.698 97 A CB 1.070 20.116 19.000 0.077 0.000 1.261 97 A HN 0.695 nan 8.150 nan 0.000 0.405 98 R N 0.945 121.456 120.500 0.019 0.000 2.643 98 R HA 0.501 4.842 4.340 0.001 0.000 0.270 98 R C -0.482 175.823 176.300 0.008 0.000 1.061 98 R CA 0.077 56.187 56.100 0.016 0.000 1.107 98 R CB 0.324 30.622 30.300 -0.004 0.000 0.999 98 R HN 0.640 nan 8.270 nan 0.000 0.460 99 L N 0.448 121.696 121.223 0.043 0.000 2.299 99 L HA 0.415 4.756 4.340 0.001 0.000 0.268 99 L C 1.358 178.234 176.870 0.009 0.000 1.012 99 L CA -0.714 54.180 54.840 0.091 0.000 0.816 99 L CB 1.078 43.303 42.059 0.275 0.000 1.355 99 L HN 0.703 nan 8.230 nan 0.000 0.457 100 A N -0.093 122.748 122.820 0.035 0.000 2.070 100 A HA -0.014 4.306 4.320 0.001 0.000 0.220 100 A C 1.024 178.327 177.584 -0.469 0.000 1.159 100 A CA 1.247 53.185 52.037 -0.165 0.000 0.656 100 A CB -0.284 18.697 19.000 -0.033 0.000 0.800 100 A HN 0.643 nan 8.150 nan 0.000 0.453 101 R N -1.678 118.324 120.500 -0.830 0.000 2.740 101 R HA 0.347 4.687 4.340 0.001 0.000 0.282 101 R C -2.236 173.774 176.300 -0.483 0.000 0.969 101 R CA -2.066 53.529 56.100 -0.840 0.000 0.918 101 R CB 1.257 30.696 30.300 -1.436 0.000 1.175 101 R HN -0.057 nan 8.270 nan 0.000 0.464 102 P HA -0.173 nan 4.420 nan 0.000 0.216 102 P C 0.156 177.405 177.300 -0.085 0.000 1.150 102 P CA 1.381 64.394 63.100 -0.145 0.000 0.843 102 P CB 0.366 31.998 31.700 -0.112 0.000 0.787 103 E N -2.194 117.938 120.200 -0.113 0.000 2.347 103 E HA -0.104 4.246 4.350 0.001 0.000 0.196 103 E C 0.125 176.851 176.600 0.211 0.000 1.008 103 E CA 0.385 56.805 56.400 0.033 0.000 0.852 103 E CB -0.618 29.114 29.700 0.053 0.000 0.783 103 E HN 0.312 nan 8.360 nan 0.000 0.505 104 W N 1.907 123.209 121.300 0.003 0.000 2.419 104 W HA 0.200 4.860 4.660 0.001 0.000 0.312 104 W C 0.905 177.429 176.519 0.009 0.000 1.323 104 W CA -0.773 56.575 57.345 0.005 0.000 1.293 104 W CB 0.077 29.537 29.460 -0.001 0.000 1.324 104 W HN 0.072 nan 8.180 nan 0.000 0.512 105 R N 1.723 122.351 120.500 0.213 0.000 2.290 105 R HA 0.245 4.585 4.340 0.001 0.000 0.197 105 R C -0.142 176.222 176.300 0.107 0.000 0.913 105 R CA 0.015 56.194 56.100 0.130 0.000 1.040 105 R CB 0.789 31.144 30.300 0.092 0.000 0.992 105 R HN 0.189 nan 8.270 nan 0.000 0.500 106 V N 0.929 120.900 119.914 0.096 0.000 2.891 106 V HA 0.315 4.435 4.120 0.001 0.000 0.304 106 V C -1.911 174.203 176.094 0.033 0.000 1.171 106 V CA -0.759 61.577 62.300 0.060 0.000 0.943 106 V CB 2.552 34.386 31.823 0.018 0.000 1.037 106 V HN 0.170 nan 8.190 nan 0.000 0.427 107 E N 5.386 125.634 120.200 0.081 0.000 2.275 107 E HA 0.614 4.964 4.350 0.001 0.000 0.270 107 E C -1.714 174.959 176.600 0.122 0.000 0.882 107 E CA -0.678 55.766 56.400 0.073 0.000 0.758 107 E CB 1.982 31.745 29.700 0.104 0.000 1.195 107 E HN 0.716 nan 8.360 nan 0.000 0.419 108 I N 4.171 124.768 120.570 0.045 0.000 2.389 108 I HA 0.341 4.512 4.170 0.001 0.000 0.288 108 I C -0.278 175.879 176.117 0.066 0.000 0.999 108 I CA -0.789 60.528 61.300 0.029 0.000 1.129 108 I CB 1.674 39.672 38.000 -0.002 0.000 1.288 108 I HN 0.293 nan 8.210 nan 0.000 0.444 109 K N 7.227 127.680 120.400 0.088 0.000 2.235 109 K HA 0.566 4.887 4.320 0.001 0.000 0.266 109 K C -1.133 175.519 176.600 0.087 0.000 0.980 109 K CA -0.558 55.795 56.287 0.111 0.000 0.849 109 K CB 1.225 33.843 32.500 0.197 0.000 1.098 109 K HN 0.481 nan 8.250 nan 0.000 0.445 110 I N 3.163 123.789 120.570 0.093 0.000 2.530 110 I HA 0.266 4.437 4.170 0.001 0.000 0.297 110 I C -0.299 175.837 176.117 0.031 0.000 1.011 110 I CA -0.594 60.761 61.300 0.090 0.000 1.107 110 I CB 2.058 40.131 38.000 0.122 0.000 1.285 110 I HN 0.617 nan 8.210 nan 0.000 0.436 111 T N 5.102 119.639 114.554 -0.027 0.000 2.809 111 T HA 0.757 5.107 4.350 0.001 0.000 0.284 111 T C -0.095 174.517 174.700 -0.146 0.000 0.992 111 T CA -0.461 61.517 62.100 -0.203 0.000 0.957 111 T CB 1.924 70.617 68.868 -0.293 0.000 0.942 111 T HN 0.759 nan 8.240 nan 0.000 0.439 112 A N 2.591 125.310 122.820 -0.168 0.000 2.437 112 A HA 0.992 5.313 4.320 0.001 0.000 0.288 112 A C -1.034 176.498 177.584 -0.086 0.000 1.201 112 A CA -0.786 51.206 52.037 -0.074 0.000 0.795 112 A CB 1.575 20.569 19.000 -0.010 0.000 1.359 112 A HN 0.668 nan 8.150 nan 0.000 0.435 113 V N -0.193 119.713 119.914 -0.014 0.000 3.040 113 V HA 0.476 4.597 4.120 0.001 0.000 0.312 113 V C -0.699 175.390 176.094 -0.009 0.000 1.115 113 V CA -0.859 61.440 62.300 -0.003 0.000 0.998 113 V CB 2.161 34.001 31.823 0.028 0.000 1.042 113 V HN 0.920 nan 8.190 nan 0.000 0.433 114 K N 3.180 123.563 120.400 -0.028 0.000 2.154 114 K HA 0.480 4.800 4.320 0.001 0.000 0.264 114 K C -0.329 176.200 176.600 -0.119 0.000 1.008 114 K CA -0.494 55.745 56.287 -0.079 0.000 0.937 114 K CB 0.728 33.206 32.500 -0.038 0.000 1.002 114 K HN 0.545 nan 8.250 nan 0.000 0.469 115 R N 1.846 122.199 120.500 -0.245 0.000 2.491 115 R HA 0.061 4.402 4.340 0.001 0.000 0.283 115 R C -0.144 176.107 176.300 -0.082 0.000 1.072 115 R CA -0.417 55.549 56.100 -0.224 0.000 1.048 115 R CB 0.343 30.459 30.300 -0.306 0.000 0.983 115 R HN 0.556 nan 8.270 nan 0.000 0.450 116 D N 0.000 120.382 120.400 -0.030 0.000 6.856 116 D HA 0.000 4.640 4.640 0.001 0.000 0.175 116 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 116 D CB 0.000 40.805 40.800 0.008 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683