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 1xw9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 2.276 122.206 119.914 0.027 0.000 2.383 2 V HA 0.326 4.445 4.120 -0.001 0.000 0.264 2 V C -1.087 175.024 176.094 0.027 0.000 1.001 2 V CA -0.509 61.795 62.300 0.007 0.000 0.828 2 V CB 0.449 32.242 31.823 -0.049 0.000 1.069 2 V HN 0.536 nan 8.190 nan 0.000 0.451 3 Y N 2.150 122.420 120.300 -0.051 0.000 2.442 3 Y HA 0.116 4.665 4.550 -0.001 0.000 0.330 3 Y C 1.567 177.438 175.900 -0.049 0.000 1.129 3 Y CA 0.509 58.583 58.100 -0.044 0.000 1.365 3 Y CB 1.184 39.621 38.460 -0.038 0.000 1.233 3 Y HN 0.696 nan 8.280 nan 0.000 0.529 4 Q N 3.847 123.177 119.800 -0.783 0.000 2.311 4 Q HA 0.092 4.431 4.340 -0.001 0.000 0.203 4 Q C -0.431 175.224 176.000 -0.575 0.000 0.954 4 Q CA 0.776 56.253 55.803 -0.543 0.000 0.885 4 Q CB 0.191 28.727 28.738 -0.336 0.000 0.963 4 Q HN 0.667 nan 8.270 nan 0.000 0.471 5 V N 2.176 121.491 119.914 -0.998 0.000 3.548 5 V HA -0.280 3.839 4.120 -0.001 0.000 0.496 5 V C -0.951 175.043 176.094 -0.167 0.000 0.682 5 V CA 1.468 63.604 62.300 -0.274 0.000 2.033 5 V CB -0.979 30.790 31.823 -0.090 0.000 2.463 5 V HN 0.494 nan 8.190 nan 0.000 0.506 6 K N 3.574 123.946 120.400 -0.048 0.000 2.182 6 K HA 0.730 5.049 4.320 -0.001 0.000 0.262 6 K C 0.036 176.641 176.600 0.007 0.000 0.957 6 K CA -0.333 55.936 56.287 -0.031 0.000 0.842 6 K CB 1.627 34.124 32.500 -0.004 0.000 1.099 6 K HN 1.008 nan 8.250 nan 0.000 0.438 7 D N 0.688 121.087 120.400 -0.002 0.000 10.072 7 D HA -0.267 4.373 4.640 -0.001 0.000 0.345 7 D C -0.124 176.195 176.300 0.032 0.000 2.868 7 D CA 1.120 55.130 54.000 0.017 0.000 2.275 7 D CB 0.135 40.948 40.800 0.022 0.000 1.073 7 D HN 0.743 nan 8.370 nan 0.000 1.008 8 K N 0.097 120.523 120.400 0.043 0.000 2.097 8 K HA -0.011 4.308 4.320 -0.001 0.000 0.206 8 K C 2.373 179.006 176.600 0.055 0.000 1.049 8 K CA 1.448 57.770 56.287 0.060 0.000 0.933 8 K CB -0.355 32.185 32.500 0.065 0.000 0.717 8 K HN 0.507 nan 8.250 nan 0.000 0.442 9 A N 1.978 124.824 122.820 0.044 0.000 1.917 9 A HA -0.281 4.038 4.320 -0.001 0.000 0.219 9 A C 1.924 179.535 177.584 0.044 0.000 1.182 9 A CA 2.243 54.303 52.037 0.039 0.000 0.633 9 A CB -0.625 18.394 19.000 0.032 0.000 0.819 9 A HN 0.318 nan 8.150 nan 0.000 0.448 10 D N -0.907 119.526 120.400 0.056 0.000 2.117 10 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 10 D C 1.802 178.150 176.300 0.080 0.000 0.982 10 D CA 1.185 55.232 54.000 0.078 0.000 0.828 10 D CB -0.208 40.666 40.800 0.123 0.000 0.967 10 D HN 0.240 nan 8.370 nan 0.000 0.464 11 L N 1.047 122.313 121.223 0.071 0.000 1.989 11 L HA -0.061 4.279 4.340 -0.001 0.000 0.211 11 L C 0.498 177.403 176.870 0.058 0.000 1.071 11 L CA 1.630 56.506 54.840 0.060 0.000 0.749 11 L CB -0.882 41.207 42.059 0.051 0.000 0.890 11 L HN 0.062 nan 8.230 nan 0.000 0.431 12 D N -0.985 119.451 120.400 0.060 0.000 2.455 12 D HA 0.284 4.924 4.640 -0.001 0.000 0.241 12 D C 1.084 177.405 176.300 0.034 0.000 1.138 12 D CA 1.174 55.205 54.000 0.051 0.000 0.877 12 D CB 1.010 41.839 40.800 0.047 0.000 1.187 12 D HN 0.534 nan 8.370 nan 0.000 0.451 13 G N 4.016 112.831 108.800 0.024 0.000 2.729 13 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.216 13 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.216 13 G C 1.148 176.044 174.900 -0.006 0.000 1.252 13 G CA 0.644 45.748 45.100 0.007 0.000 0.751 13 G HN 0.570 nan 8.290 nan 0.000 0.527 14 Q N 0.803 120.602 119.800 -0.003 0.000 2.135 14 Q HA 0.199 4.539 4.340 -0.001 0.000 0.204 14 Q C 2.672 178.669 176.000 -0.005 0.000 0.981 14 Q CA 2.070 57.859 55.803 -0.023 0.000 0.856 14 Q CB -0.370 28.381 28.738 0.021 0.000 0.902 14 Q HN 0.725 nan 8.270 nan 0.000 0.425 15 L N -1.077 120.156 121.223 0.016 0.000 2.156 15 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 15 L C 2.139 179.020 176.870 0.019 0.000 1.095 15 L CA 1.335 56.191 54.840 0.026 0.000 0.770 15 L CB -0.462 41.626 42.059 0.047 0.000 0.914 15 L HN 0.222 nan 8.230 nan 0.000 0.439 16 T N -0.597 113.965 114.554 0.012 0.000 2.770 16 T HA -0.198 4.151 4.350 -0.001 0.000 0.263 16 T C 1.933 176.632 174.700 -0.001 0.000 1.039 16 T CA 1.198 63.303 62.100 0.008 0.000 1.142 16 T CB -0.026 68.846 68.868 0.006 0.000 0.868 16 T HN 0.200 nan 8.240 nan 0.000 0.435 17 K N 1.142 121.533 120.400 -0.014 0.000 2.103 17 K HA -0.043 4.277 4.320 -0.001 0.000 0.207 17 K C 2.222 178.812 176.600 -0.016 0.000 1.048 17 K CA 1.262 57.534 56.287 -0.024 0.000 0.930 17 K CB -0.272 32.198 32.500 -0.051 0.000 0.716 17 K HN 0.277 nan 8.250 nan 0.000 0.444 18 A N 0.574 123.389 122.820 -0.009 0.000 2.216 18 A HA -0.080 4.240 4.320 -0.001 0.000 0.214 18 A C 1.308 178.897 177.584 0.010 0.000 1.160 18 A CA 1.402 53.440 52.037 0.001 0.000 0.725 18 A CB -0.615 18.390 19.000 0.009 0.000 0.784 18 A HN 0.551 nan 8.150 nan 0.000 0.472 19 S N -1.680 114.025 115.700 0.008 0.000 4.155 19 S HA -0.304 4.165 4.470 -0.001 0.000 0.538 19 S C 1.310 175.921 174.600 0.018 0.000 1.583 19 S CA 2.456 60.663 58.200 0.012 0.000 3.950 19 S CB -1.631 61.574 63.200 0.008 0.000 1.452 19 S HN 1.625 nan 8.310 nan 0.000 0.461 20 G N 2.334 111.145 108.800 0.018 0.000 3.959 20 G HA2 0.478 4.437 3.960 -0.001 0.000 0.298 20 G HA3 0.478 4.437 3.960 -0.001 0.000 0.298 20 G C -0.208 174.706 174.900 0.024 0.000 1.211 20 G CA -0.287 44.826 45.100 0.021 0.000 1.001 20 G HN 0.543 nan 8.290 nan 0.000 0.561 21 K N 0.149 120.565 120.400 0.027 0.000 2.156 21 K HA 0.434 4.754 4.320 -0.001 0.000 0.250 21 K C -0.879 175.744 176.600 0.038 0.000 0.955 21 K CA -1.060 55.245 56.287 0.031 0.000 0.855 21 K CB 2.576 35.093 32.500 0.029 0.000 1.101 21 K HN 0.097 nan 8.250 nan 0.000 0.434 22 L N 2.008 123.255 121.223 0.041 0.000 2.455 22 L HA 0.103 4.442 4.340 -0.001 0.000 0.272 22 L C -0.911 175.997 176.870 0.063 0.000 1.174 22 L CA 0.184 55.060 54.840 0.059 0.000 0.869 22 L CB 0.768 42.857 42.059 0.050 0.000 1.130 22 L HN 0.262 nan 8.230 nan 0.000 0.474 23 V N 6.078 126.036 119.914 0.074 0.000 2.459 23 V HA 0.451 4.570 4.120 -0.001 0.000 0.295 23 V C -0.390 175.703 176.094 -0.002 0.000 1.029 23 V CA -0.669 61.652 62.300 0.036 0.000 0.874 23 V CB 1.811 33.651 31.823 0.028 0.000 0.985 23 V HN 0.548 nan 8.190 nan 0.000 0.438 24 V N 6.568 126.437 119.914 -0.075 0.000 2.357 24 V HA 0.443 4.563 4.120 -0.001 0.000 0.284 24 V C -0.193 175.764 176.094 -0.229 0.000 1.018 24 V CA -0.449 61.698 62.300 -0.255 0.000 0.841 24 V CB 1.502 33.197 31.823 -0.214 0.000 0.991 24 V HN 0.609 nan 8.190 nan 0.000 0.437 25 L N 4.217 125.266 121.223 -0.289 0.000 2.275 25 L HA 0.537 4.877 4.340 -0.001 0.000 0.288 25 L C -0.392 176.324 176.870 -0.257 0.000 1.046 25 L CA -0.364 54.296 54.840 -0.300 0.000 0.805 25 L CB 1.538 43.390 42.059 -0.345 0.000 1.193 25 L HN 0.632 nan 8.230 nan 0.000 0.426 26 D N 3.377 123.619 120.400 -0.264 0.000 2.460 26 D HA 0.282 4.922 4.640 -0.001 0.000 0.232 26 D C -0.899 175.239 176.300 -0.270 0.000 1.079 26 D CA -0.272 53.599 54.000 -0.215 0.000 0.864 26 D CB 0.527 41.315 40.800 -0.020 0.000 1.048 26 D HN 0.069 nan 8.370 nan 0.000 0.523 27 F N 4.892 124.674 119.950 -0.280 0.000 2.444 27 F HA 0.359 4.885 4.527 -0.001 0.000 0.360 27 F C 0.237 175.939 175.800 -0.163 0.000 1.106 27 F CA -0.388 57.485 58.000 -0.211 0.000 1.170 27 F CB 0.291 39.138 39.000 -0.255 0.000 1.113 27 F HN 0.315 nan 8.300 nan 0.000 0.521 28 F N 1.330 121.154 119.950 -0.210 0.000 2.894 28 F HA 0.967 5.493 4.527 -0.001 0.000 0.332 28 F C -1.403 174.185 175.800 -0.354 0.000 1.192 28 F CA -1.510 56.317 58.000 -0.288 0.000 0.980 28 F CB 1.276 40.109 39.000 -0.277 0.000 1.448 28 F HN 0.409 nan 8.300 nan 0.000 0.514 29 A N 0.092 122.514 122.820 -0.663 0.000 2.574 29 A HA 0.496 4.816 4.320 -0.001 0.000 0.297 29 A C 0.252 177.523 177.584 -0.521 0.000 1.062 29 A CA -0.117 51.333 52.037 -0.979 0.000 0.686 29 A CB 0.821 18.799 19.000 -1.703 0.000 1.285 29 A HN 1.284 nan 8.150 nan 0.000 0.403 30 T N -1.382 112.965 114.554 -0.344 0.000 2.929 30 T HA -0.122 4.227 4.350 -0.001 0.000 0.271 30 T C 1.140 175.843 174.700 0.005 0.000 1.085 30 T CA 1.833 63.923 62.100 -0.018 0.000 1.125 30 T CB -0.440 68.469 68.868 0.068 0.000 0.874 30 T HN 0.949 nan 8.240 nan 0.000 0.494 31 W N 0.413 121.739 121.300 0.043 0.000 3.197 31 W HA 0.440 5.100 4.660 -0.000 0.000 0.274 31 W C 0.590 177.132 176.519 0.039 0.000 1.297 31 W CA -1.338 56.025 57.345 0.031 0.000 1.662 31 W CB -1.181 28.285 29.460 0.009 0.000 1.106 31 W HN 0.235 nan 8.180 nan 0.000 0.663 32 C N 3.885 123.084 119.300 -0.168 0.000 2.464 32 C HA 0.556 5.015 4.460 -0.001 0.000 0.370 32 C C 2.100 177.100 174.990 0.018 0.000 1.267 32 C CA 0.674 59.638 59.018 -0.090 0.000 1.781 32 C CB 0.048 27.587 27.740 -0.336 0.000 2.431 32 C HN 0.478 nan 8.230 nan 0.000 0.556 33 G N 6.740 115.587 108.800 0.079 0.000 2.453 33 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.215 33 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.215 33 G C -0.222 174.706 174.900 0.045 0.000 1.201 33 G CA 1.061 46.200 45.100 0.065 0.000 0.784 33 G HN 0.729 nan 8.290 nan 0.000 0.545 34 P HA -0.059 nan 4.420 nan 0.000 0.221 34 P C 1.639 178.966 177.300 0.045 0.000 1.145 34 P CA 0.932 64.064 63.100 0.054 0.000 0.795 34 P CB -0.225 31.514 31.700 0.065 0.000 0.775 35 C N 0.476 119.784 119.300 0.013 0.000 2.453 35 C HA -0.034 4.425 4.460 -0.001 0.000 0.277 35 C C 2.658 177.630 174.990 -0.030 0.000 1.262 35 C CA 0.916 59.927 59.018 -0.012 0.000 1.718 35 C CB -1.339 26.391 27.740 -0.016 0.000 2.031 35 C HN 0.280 nan 8.230 nan 0.000 0.480 36 K N 0.509 120.896 120.400 -0.021 0.000 2.211 36 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 36 K C 1.945 178.539 176.600 -0.010 0.000 1.050 36 K CA 1.153 57.421 56.287 -0.031 0.000 0.945 36 K CB -0.245 32.252 32.500 -0.005 0.000 0.732 36 K HN 0.489 nan 8.250 nan 0.000 0.451 37 M N 0.514 120.123 119.600 0.016 0.000 2.254 37 M HA -0.031 4.449 4.480 -0.001 0.000 0.265 37 M C 1.861 178.185 176.300 0.039 0.000 1.066 37 M CA 1.362 56.680 55.300 0.030 0.000 1.123 37 M CB 0.263 32.889 32.600 0.044 0.000 1.388 37 M HN 0.147 nan 8.290 nan 0.000 0.425 38 I N -1.020 119.585 120.570 0.058 0.000 3.883 38 I HA -0.054 4.116 4.170 -0.001 0.000 0.326 38 I C 1.943 178.094 176.117 0.056 0.000 1.283 38 I CA 0.158 61.510 61.300 0.087 0.000 1.161 38 I CB 0.115 38.227 38.000 0.186 0.000 1.012 38 I HN 0.255 nan 8.210 nan 0.000 0.421 39 S N 2.128 117.830 115.700 0.003 0.000 2.356 39 S HA -0.050 4.420 4.470 -0.001 0.000 0.223 39 S C -0.320 174.260 174.600 -0.034 0.000 1.032 39 S CA 1.635 59.807 58.200 -0.047 0.000 1.005 39 S CB -0.960 62.167 63.200 -0.122 0.000 0.867 39 S HN 0.267 nan 8.310 nan 0.000 0.449 40 P HA -0.137 nan 4.420 nan 0.000 0.216 40 P C 1.370 178.667 177.300 -0.006 0.000 1.157 40 P CA 1.438 64.529 63.100 -0.016 0.000 0.880 40 P CB -0.073 31.622 31.700 -0.008 0.000 0.791 41 K N -0.415 119.989 120.400 0.006 0.000 2.148 41 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 41 K C 1.845 178.451 176.600 0.010 0.000 1.050 41 K CA 1.025 57.320 56.287 0.013 0.000 0.942 41 K CB -1.337 31.176 32.500 0.023 0.000 0.724 41 K HN -0.012 nan 8.250 nan 0.000 0.446 42 L N -0.117 121.106 121.223 0.000 0.000 2.141 42 L HA -0.066 4.273 4.340 -0.001 0.000 0.209 42 L C 1.776 178.644 176.870 -0.003 0.000 1.094 42 L CA 1.291 56.124 54.840 -0.011 0.000 0.763 42 L CB -0.217 41.838 42.059 -0.006 0.000 0.908 42 L HN 0.016 nan 8.230 nan 0.000 0.437 43 V N -0.598 119.309 119.914 -0.011 0.000 2.323 43 V HA -0.243 3.876 4.120 -0.001 0.000 0.244 43 V C 2.496 178.593 176.094 0.005 0.000 1.041 43 V CA 1.826 64.120 62.300 -0.010 0.000 1.025 43 V CB -0.613 31.196 31.823 -0.023 0.000 0.656 43 V HN 0.524 nan 8.190 nan 0.000 0.451 44 E N 0.111 120.314 120.200 0.005 0.000 2.085 44 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 44 E C 2.206 178.819 176.600 0.023 0.000 0.994 44 E CA 1.496 57.899 56.400 0.004 0.000 0.801 44 E CB -0.136 29.566 29.700 0.003 0.000 0.743 44 E HN 0.544 nan 8.360 nan 0.000 0.453 45 L N 0.027 121.288 121.223 0.063 0.000 2.093 45 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 45 L C 2.706 179.692 176.870 0.195 0.000 1.085 45 L CA 0.925 55.863 54.840 0.164 0.000 0.755 45 L CB -0.323 41.834 42.059 0.162 0.000 0.904 45 L HN 0.136 nan 8.230 nan 0.000 0.435 46 S N -0.674 115.087 115.700 0.102 0.000 2.383 46 S HA -0.179 4.290 4.470 -0.001 0.000 0.227 46 S C 2.118 176.761 174.600 0.072 0.000 1.026 46 S CA 1.924 60.177 58.200 0.089 0.000 0.981 46 S CB -0.214 63.010 63.200 0.040 0.000 0.818 46 S HN 0.645 nan 8.310 nan 0.000 0.472 47 T N -1.033 113.540 114.554 0.031 0.000 2.896 47 T HA -0.000 4.349 4.350 -0.001 0.000 0.263 47 T C 1.899 176.576 174.700 -0.038 0.000 1.050 47 T CA 1.162 63.262 62.100 0.000 0.000 1.140 47 T CB -0.546 68.313 68.868 -0.015 0.000 0.877 47 T HN 0.485 nan 8.240 nan 0.000 0.457 48 Q N 0.007 119.758 119.800 -0.082 0.000 2.124 48 Q HA 0.007 4.346 4.340 -0.001 0.000 0.202 48 Q C 0.625 176.383 176.000 -0.402 0.000 0.977 48 Q CA 1.258 56.897 55.803 -0.275 0.000 0.850 48 Q CB -0.138 28.368 28.738 -0.386 0.000 0.901 48 Q HN 0.698 nan 8.270 nan 0.000 0.429 49 F N 0.072 120.022 119.950 -0.000 0.000 2.750 49 F HA 0.411 4.937 4.527 -0.001 0.000 0.297 49 F C 0.544 176.348 175.800 0.005 0.000 1.138 49 F CA -0.614 57.388 58.000 0.004 0.000 1.346 49 F CB 0.338 39.344 39.000 0.010 0.000 0.965 49 F HN 0.018 nan 8.300 nan 0.000 0.514 50 A N 0.246 123.135 122.820 0.115 0.000 2.475 50 A HA 0.218 4.537 4.320 -0.001 0.000 0.239 50 A C 1.376 179.006 177.584 0.076 0.000 1.087 50 A CA 0.845 52.929 52.037 0.079 0.000 0.779 50 A CB -0.015 19.006 19.000 0.035 0.000 1.036 50 A HN 0.546 nan 8.150 nan 0.000 0.506 51 D N -1.264 119.170 120.400 0.056 0.000 2.580 51 D HA -0.179 4.460 4.640 -0.001 0.000 0.203 51 D C 0.682 177.017 176.300 0.059 0.000 1.389 51 D CA 2.363 56.392 54.000 0.047 0.000 1.843 51 D CB -1.361 39.464 40.800 0.042 0.000 1.380 51 D HN 0.583 nan 8.370 nan 0.000 0.551 52 N N -0.922 117.832 118.700 0.090 0.000 2.220 52 N HA 0.327 5.066 4.740 -0.001 0.000 0.195 52 N C -0.802 174.749 175.510 0.069 0.000 1.123 52 N CA 0.611 53.711 53.050 0.083 0.000 0.874 52 N CB 1.602 40.156 38.487 0.113 0.000 0.995 52 N HN 0.166 nan 8.380 nan 0.000 0.498 53 V N 0.089 120.052 119.914 0.082 0.000 2.971 53 V HA 0.464 4.583 4.120 -0.001 0.000 0.309 53 V C -1.148 174.978 176.094 0.054 0.000 1.130 53 V CA -0.995 61.342 62.300 0.061 0.000 0.964 53 V CB 2.508 34.366 31.823 0.058 0.000 1.029 53 V HN -0.309 nan 8.190 nan 0.000 0.427 54 V N 4.639 124.575 119.914 0.036 0.000 2.588 54 V HA 0.707 4.827 4.120 -0.001 0.000 0.304 54 V C -0.872 175.229 176.094 0.013 0.000 1.042 54 V CA -0.290 62.025 62.300 0.026 0.000 0.877 54 V CB 2.180 34.013 31.823 0.016 0.000 0.996 54 V HN 0.669 nan 8.190 nan 0.000 0.425 55 V N 7.585 127.506 119.914 0.012 0.000 2.435 55 V HA 0.592 4.711 4.120 -0.001 0.000 0.290 55 V C -0.779 175.310 176.094 -0.009 0.000 1.030 55 V CA -0.698 61.594 62.300 -0.014 0.000 0.881 55 V CB 1.520 33.336 31.823 -0.013 0.000 0.983 55 V HN 0.599 nan 8.190 nan 0.000 0.445 56 L N 5.096 126.286 121.223 -0.054 0.000 2.376 56 L HA 0.558 4.897 4.340 -0.001 0.000 0.275 56 L C -0.040 176.734 176.870 -0.161 0.000 0.987 56 L CA -0.768 54.035 54.840 -0.062 0.000 0.828 56 L CB 1.768 43.794 42.059 -0.055 0.000 1.249 56 L HN 0.599 nan 8.230 nan 0.000 0.409 57 K N 1.888 122.197 120.400 -0.151 0.000 2.143 57 K HA 0.682 5.002 4.320 -0.001 0.000 0.272 57 K C -0.731 175.776 176.600 -0.154 0.000 1.001 57 K CA -0.654 55.559 56.287 -0.122 0.000 0.915 57 K CB 2.738 35.189 32.500 -0.081 0.000 1.047 57 K HN 0.311 nan 8.250 nan 0.000 0.458 58 V N 2.905 122.675 119.914 -0.239 0.000 2.419 58 V HA 0.116 4.235 4.120 -0.001 0.000 0.287 58 V C -1.262 174.569 176.094 -0.437 0.000 1.017 58 V CA -0.785 61.273 62.300 -0.403 0.000 0.844 58 V CB 1.306 32.657 31.823 -0.786 0.000 1.011 58 V HN 0.751 nan 8.190 nan 0.000 0.429 59 D N 5.168 125.267 120.400 -0.501 0.000 2.342 59 D HA 0.040 4.680 4.640 -0.001 0.000 0.260 59 D C 1.406 177.434 176.300 -0.453 0.000 1.278 59 D CA 0.641 54.118 54.000 -0.871 0.000 0.910 59 D CB 1.752 42.174 40.800 -0.630 0.000 1.079 59 D HN 0.661 nan 8.370 nan 0.000 0.496 60 V N 1.833 121.508 119.914 -0.398 0.000 2.568 60 V HA -0.197 3.922 4.120 -0.001 0.000 0.253 60 V C 1.274 177.320 176.094 -0.080 0.000 1.072 60 V CA 1.605 63.822 62.300 -0.138 0.000 1.084 60 V CB -0.220 31.552 31.823 -0.085 0.000 0.676 60 V HN 0.390 nan 8.190 nan 0.000 0.469 61 D N 0.077 120.408 120.400 -0.114 0.000 2.194 61 D HA -0.086 4.553 4.640 -0.001 0.000 0.204 61 D C 2.071 178.350 176.300 -0.035 0.000 0.964 61 D CA 1.519 55.516 54.000 -0.005 0.000 0.846 61 D CB 0.156 40.995 40.800 0.065 0.000 0.962 61 D HN 0.556 nan 8.370 nan 0.000 0.490 62 E N -0.526 119.619 120.200 -0.093 0.000 2.318 62 E HA 0.027 4.377 4.350 -0.001 0.000 0.193 62 E C 0.254 176.821 176.600 -0.055 0.000 0.998 62 E CA 0.290 56.648 56.400 -0.071 0.000 0.859 62 E CB 0.315 29.959 29.700 -0.094 0.000 0.812 62 E HN 0.063 nan 8.360 nan 0.000 0.492 63 C N 1.209 120.471 119.300 -0.064 0.000 2.975 63 C HA 0.298 4.757 4.460 -0.001 0.000 0.234 63 C C 1.086 176.086 174.990 0.017 0.000 1.666 63 C CA -0.855 58.148 59.018 -0.024 0.000 1.534 63 C CB -0.611 27.103 27.740 -0.042 0.000 2.642 63 C HN 0.378 nan 8.230 nan 0.000 0.516 64 E N 1.899 122.108 120.200 0.015 0.000 2.130 64 E HA -0.264 4.086 4.350 -0.001 0.000 0.196 64 E C 1.679 178.308 176.600 0.047 0.000 0.998 64 E CA 1.931 58.350 56.400 0.031 0.000 0.806 64 E CB 0.061 29.776 29.700 0.024 0.000 0.738 64 E HN 0.779 nan 8.360 nan 0.000 0.459 65 D N 1.092 121.520 120.400 0.046 0.000 2.144 65 D HA -0.186 4.453 4.640 -0.001 0.000 0.199 65 D C 1.892 178.249 176.300 0.095 0.000 0.984 65 D CA 1.038 55.071 54.000 0.055 0.000 0.834 65 D CB -0.500 40.327 40.800 0.045 0.000 0.955 65 D HN 0.302 nan 8.370 nan 0.000 0.465 66 I N 0.784 121.434 120.570 0.133 0.000 2.406 66 I HA -0.085 4.084 4.170 -0.001 0.000 0.249 66 I C 2.667 178.972 176.117 0.313 0.000 1.122 66 I CA 0.819 62.268 61.300 0.249 0.000 1.431 66 I CB -0.287 37.846 38.000 0.222 0.000 1.087 66 I HN 0.016 nan 8.210 nan 0.000 0.424 67 A N 0.644 123.589 122.820 0.209 0.000 1.972 67 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 67 A C 2.385 179.965 177.584 -0.007 0.000 1.169 67 A CA 1.569 53.654 52.037 0.081 0.000 0.635 67 A CB -0.524 18.516 19.000 0.067 0.000 0.810 67 A HN 0.437 nan 8.150 nan 0.000 0.446 68 M N -0.799 118.821 119.600 0.034 0.000 2.288 68 M HA -0.090 4.390 4.480 -0.001 0.000 0.266 68 M C 2.060 178.358 176.300 -0.003 0.000 1.072 68 M CA 1.926 57.229 55.300 0.004 0.000 1.132 68 M CB -0.121 32.486 32.600 0.011 0.000 1.386 68 M HN 0.628 nan 8.290 nan 0.000 0.432 69 E N -0.351 119.875 120.200 0.044 0.000 2.077 69 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 69 E C 0.978 177.499 176.600 -0.132 0.000 0.989 69 E CA 1.476 57.868 56.400 -0.013 0.000 0.800 69 E CB -0.146 29.590 29.700 0.059 0.000 0.746 69 E HN 0.644 nan 8.360 nan 0.000 0.452 70 Y N 0.763 120.978 120.300 -0.141 0.000 2.490 70 Y HA 0.201 4.751 4.550 -0.001 0.000 0.281 70 Y C 0.054 175.796 175.900 -0.264 0.000 1.174 70 Y CA 0.597 58.556 58.100 -0.235 0.000 1.295 70 Y CB -0.246 37.940 38.460 -0.456 0.000 1.062 70 Y HN 0.107 nan 8.280 nan 0.000 0.522 71 N N 0.293 118.930 118.700 -0.105 0.000 2.758 71 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 71 N C -1.011 174.420 175.510 -0.131 0.000 1.076 71 N CA -0.270 52.721 53.050 -0.099 0.000 0.696 71 N CB -1.046 37.395 38.487 -0.077 0.000 0.979 71 N HN 0.071 nan 8.380 nan 0.000 0.550 72 I N 1.053 121.502 120.570 -0.202 0.000 2.648 72 I HA -0.012 4.158 4.170 -0.001 0.000 0.284 72 I C 1.738 177.796 176.117 -0.099 0.000 1.153 72 I CA 0.821 61.989 61.300 -0.220 0.000 1.426 72 I CB 1.188 38.999 38.000 -0.314 0.000 1.381 72 I HN 0.348 nan 8.210 nan 0.000 0.571 73 S N 2.220 117.879 115.700 -0.068 0.000 2.661 73 S HA 0.152 4.622 4.470 -0.001 0.000 0.275 73 S C 0.363 174.965 174.600 0.005 0.000 1.075 73 S CA -0.206 57.983 58.200 -0.018 0.000 1.251 73 S CB 0.519 63.712 63.200 -0.011 0.000 1.167 73 S HN 0.635 nan 8.310 nan 0.000 0.648 74 S N 1.827 117.518 115.700 -0.016 0.000 2.541 74 S HA 0.795 5.264 4.470 -0.001 0.000 0.271 74 S C -1.396 173.179 174.600 -0.042 0.000 1.133 74 S CA -0.792 57.408 58.200 0.001 0.000 0.876 74 S CB 1.351 64.563 63.200 0.020 0.000 1.105 74 S HN 0.351 nan 8.310 nan 0.000 0.470 75 M N 3.575 123.150 119.600 -0.042 0.000 2.518 75 M HA 0.554 5.034 4.480 -0.001 0.000 0.300 75 M C -2.921 173.333 176.300 -0.077 0.000 1.175 75 M CA -2.208 53.030 55.300 -0.104 0.000 0.890 75 M CB 1.411 33.916 32.600 -0.157 0.000 1.710 75 M HN 0.450 nan 8.290 nan 0.000 0.453 76 P HA 0.299 nan 4.420 nan 0.000 0.282 76 P C -0.836 176.174 177.300 -0.483 0.000 1.249 76 P CA -0.072 62.828 63.100 -0.334 0.000 0.806 76 P CB 1.017 32.438 31.700 -0.466 0.000 0.984 77 T N 2.924 117.193 114.554 -0.475 0.000 2.794 77 T HA 0.491 4.840 4.350 -0.001 0.000 0.280 77 T C -0.593 173.750 174.700 -0.595 0.000 0.987 77 T CA 0.016 61.873 62.100 -0.405 0.000 0.993 77 T CB -0.005 68.738 68.868 -0.207 0.000 0.939 77 T HN 0.119 nan 8.240 nan 0.000 0.449 78 F N 2.573 122.311 119.950 -0.353 0.000 2.426 78 F HA 0.576 5.103 4.527 -0.000 0.000 0.348 78 F C 0.187 175.729 175.800 -0.431 0.000 1.124 78 F CA -1.044 56.629 58.000 -0.545 0.000 1.008 78 F CB 1.416 39.881 39.000 -0.891 0.000 1.139 78 F HN 0.213 nan 8.300 nan 0.000 0.452 79 V N 5.515 125.295 119.914 -0.224 0.000 2.495 79 V HA 0.617 4.737 4.120 -0.001 0.000 0.298 79 V C -1.425 174.540 176.094 -0.215 0.000 1.031 79 V CA -0.712 61.573 62.300 -0.025 0.000 0.871 79 V CB 1.135 33.048 31.823 0.150 0.000 0.988 79 V HN 0.488 nan 8.190 nan 0.000 0.432 80 F N 6.836 126.844 119.950 0.097 0.000 2.444 80 F HA 0.681 5.208 4.527 -0.001 0.000 0.342 80 F C 0.029 175.876 175.800 0.078 0.000 1.121 80 F CA -0.713 57.330 58.000 0.071 0.000 0.997 80 F CB 1.549 40.579 39.000 0.050 0.000 1.130 80 F HN 0.265 nan 8.300 nan 0.000 0.454 81 L N 3.493 124.834 121.223 0.197 0.000 2.342 81 L HA 0.638 4.978 4.340 -0.001 0.000 0.271 81 L C -0.477 176.464 176.870 0.118 0.000 1.008 81 L CA -0.953 53.977 54.840 0.151 0.000 0.818 81 L CB 2.361 44.497 42.059 0.128 0.000 1.296 81 L HN 0.512 nan 8.230 nan 0.000 0.427 82 K N 2.796 123.254 120.400 0.095 0.000 2.652 82 K HA 0.244 4.564 4.320 -0.001 0.000 0.249 82 K C -0.909 175.724 176.600 0.055 0.000 0.986 82 K CA -0.579 55.749 56.287 0.069 0.000 0.867 82 K CB 1.263 33.800 32.500 0.061 0.000 1.201 82 K HN 0.637 nan 8.250 nan 0.000 0.450 83 N N 1.811 120.539 118.700 0.047 0.000 2.735 83 N HA -0.217 4.523 4.740 -0.001 0.000 0.248 83 N C 0.576 176.111 175.510 0.042 0.000 1.083 83 N CA 1.515 54.589 53.050 0.039 0.000 0.703 83 N CB -0.963 37.543 38.487 0.031 0.000 1.005 83 N HN 1.142 nan 8.380 nan 0.000 0.550 84 G N -2.673 106.159 108.800 0.053 0.000 2.225 84 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.254 84 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.254 84 G C 0.067 175.002 174.900 0.059 0.000 0.988 84 G CA 0.365 45.499 45.100 0.055 0.000 0.625 84 G HN 0.458 nan 8.290 nan 0.000 0.527 85 V N 1.659 121.609 119.914 0.060 0.000 2.439 85 V HA 0.447 4.566 4.120 -0.001 0.000 0.282 85 V C 0.769 176.915 176.094 0.086 0.000 1.039 85 V CA -0.630 61.707 62.300 0.061 0.000 0.913 85 V CB 1.784 33.636 31.823 0.048 0.000 0.983 85 V HN 0.276 nan 8.190 nan 0.000 0.460 86 K N 3.713 124.167 120.400 0.090 0.000 2.273 86 K HA 0.206 4.526 4.320 -0.001 0.000 0.287 86 K C 0.819 177.490 176.600 0.118 0.000 1.089 86 K CA -0.090 56.273 56.287 0.126 0.000 0.909 86 K CB 1.217 33.790 32.500 0.122 0.000 1.123 86 K HN 0.628 nan 8.250 nan 0.000 0.473 87 V N 2.831 122.827 119.914 0.137 0.000 2.591 87 V HA 0.030 4.149 4.120 -0.001 0.000 0.249 87 V C 0.439 176.598 176.094 0.108 0.000 1.053 87 V CA 1.521 63.882 62.300 0.102 0.000 1.068 87 V CB -0.218 31.652 31.823 0.078 0.000 0.689 87 V HN 0.957 nan 8.190 nan 0.000 0.462 88 E N -0.670 119.647 120.200 0.195 0.000 2.421 88 E HA 0.389 4.739 4.350 -0.001 0.000 0.278 88 E C -1.691 175.151 176.600 0.403 0.000 1.141 88 E CA -0.242 56.285 56.400 0.211 0.000 0.880 88 E CB 1.262 31.007 29.700 0.075 0.000 1.381 88 E HN 0.631 nan 8.360 nan 0.000 0.436 89 E N 1.096 121.517 120.200 0.368 0.000 2.388 89 E HA 0.560 4.909 4.350 -0.001 0.000 0.282 89 E C -1.624 175.209 176.600 0.387 0.000 1.026 89 E CA -0.841 55.785 56.400 0.377 0.000 0.820 89 E CB 1.232 31.064 29.700 0.220 0.000 1.226 89 E HN 0.433 nan 8.360 nan 0.000 0.432 90 F N -0.054 120.084 119.950 0.314 0.000 2.713 90 F HA 0.911 5.437 4.527 -0.001 0.000 0.311 90 F C -1.734 174.198 175.800 0.219 0.000 1.141 90 F CA -0.857 57.280 58.000 0.228 0.000 0.939 90 F CB 1.157 40.290 39.000 0.222 0.000 1.325 90 F HN 0.706 nan 8.300 nan 0.000 0.453 91 A N 1.129 124.216 122.820 0.445 0.000 2.354 91 A HA 0.990 5.310 4.320 -0.001 0.000 0.321 91 A C 0.056 177.885 177.584 0.408 0.000 1.125 91 A CA -0.600 51.581 52.037 0.240 0.000 0.799 91 A CB 0.843 19.906 19.000 0.106 0.000 1.293 91 A HN 2.597 nan 8.150 nan 0.000 0.452 92 G N -1.408 107.547 108.800 0.258 0.000 2.539 92 G HA2 0.476 4.435 3.960 -0.001 0.000 0.686 92 G HA3 0.476 4.435 3.960 -0.001 0.000 0.686 92 G C 0.017 175.165 174.900 0.413 0.000 1.258 92 G CA -0.225 45.045 45.100 0.284 0.000 0.846 92 G HN 2.120 nan 8.290 nan 0.000 0.647 93 A N 0.627 123.624 122.820 0.295 0.000 3.019 93 A HA 0.456 4.775 4.320 -0.001 0.000 0.262 93 A C 0.818 178.567 177.584 0.276 0.000 1.509 93 A CA 0.189 52.418 52.037 0.320 0.000 1.159 93 A CB -0.411 18.702 19.000 0.188 0.000 1.042 93 A HN 0.861 nan 8.150 nan 0.000 0.641 94 N N 1.388 120.292 118.700 0.340 0.000 2.807 94 N HA 0.289 5.029 4.740 -0.001 0.000 0.259 94 N C 1.193 176.784 175.510 0.135 0.000 1.149 94 N CA 0.506 53.653 53.050 0.161 0.000 1.042 94 N CB 0.618 39.114 38.487 0.016 0.000 1.367 94 N HN 0.378 nan 8.380 nan 0.000 0.516 95 A N 3.582 126.464 122.820 0.103 0.000 1.903 95 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 95 A C 2.110 179.710 177.584 0.027 0.000 1.191 95 A CA 1.729 53.801 52.037 0.059 0.000 0.638 95 A CB -0.343 18.686 19.000 0.048 0.000 0.823 95 A HN 0.582 nan 8.150 nan 0.000 0.451 96 K N -0.005 120.399 120.400 0.007 0.000 2.057 96 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 96 K C 2.185 178.753 176.600 -0.054 0.000 1.049 96 K CA 1.960 58.237 56.287 -0.017 0.000 0.931 96 K CB -0.371 32.114 32.500 -0.026 0.000 0.714 96 K HN 0.469 nan 8.250 nan 0.000 0.440 97 R N -0.089 120.344 120.500 -0.112 0.000 2.092 97 R HA -0.101 4.239 4.340 -0.001 0.000 0.231 97 R C 2.189 178.431 176.300 -0.097 0.000 1.119 97 R CA 1.376 57.330 56.100 -0.243 0.000 0.970 97 R CB -0.411 29.525 30.300 -0.606 0.000 0.864 97 R HN 0.283 nan 8.270 nan 0.000 0.440 98 L N 1.426 122.708 121.223 0.098 0.000 2.012 98 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 98 L C 2.084 178.983 176.870 0.047 0.000 1.073 98 L CA 2.162 57.123 54.840 0.201 0.000 0.748 98 L CB -0.620 41.411 42.059 -0.046 0.000 0.891 98 L HN 0.278 nan 8.230 nan 0.000 0.431 99 E N -0.956 119.246 120.200 0.003 0.000 2.072 99 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 99 E C 1.740 178.297 176.600 -0.072 0.000 0.985 99 E CA 1.211 57.605 56.400 -0.010 0.000 0.801 99 E CB -0.038 29.694 29.700 0.053 0.000 0.750 99 E HN 0.550 nan 8.360 nan 0.000 0.452 100 D N 0.111 120.468 120.400 -0.071 0.000 2.116 100 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 100 D C 2.046 178.249 176.300 -0.161 0.000 0.998 100 D CA 1.301 55.240 54.000 -0.100 0.000 0.836 100 D CB -0.348 40.390 40.800 -0.104 0.000 0.951 100 D HN 0.115 nan 8.370 nan 0.000 0.449 101 V N 1.127 120.915 119.914 -0.210 0.000 2.261 101 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 101 V C 2.570 178.450 176.094 -0.357 0.000 1.047 101 V CA 1.220 63.290 62.300 -0.382 0.000 1.015 101 V CB -0.430 30.927 31.823 -0.778 0.000 0.642 101 V HN 0.175 nan 8.190 nan 0.000 0.446 102 I N -0.271 120.132 120.570 -0.278 0.000 2.099 102 I HA -0.317 3.852 4.170 -0.001 0.000 0.239 102 I C 2.631 178.490 176.117 -0.429 0.000 1.066 102 I CA 2.097 63.214 61.300 -0.306 0.000 1.324 102 I CB -0.439 37.339 38.000 -0.370 0.000 1.037 102 I HN 0.248 nan 8.210 nan 0.000 0.401 103 K N 0.882 121.019 120.400 -0.438 0.000 2.097 103 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 103 K C 2.097 178.599 176.600 -0.163 0.000 1.049 103 K CA 1.495 57.597 56.287 -0.308 0.000 0.933 103 K CB -0.094 32.340 32.500 -0.108 0.000 0.717 103 K HN 0.345 nan 8.250 nan 0.000 0.442 104 A N 0.744 123.471 122.820 -0.156 0.000 2.014 104 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 104 A C 0.940 178.461 177.584 -0.105 0.000 1.163 104 A CA 1.444 53.413 52.037 -0.113 0.000 0.652 104 A CB -0.184 18.745 19.000 -0.118 0.000 0.808 104 A HN 0.450 nan 8.150 nan 0.000 0.449 105 N N -0.592 118.029 118.700 -0.132 0.000 2.235 105 N HA 0.282 5.022 4.740 -0.001 0.000 0.231 105 N C 0.159 175.631 175.510 -0.065 0.000 1.177 105 N CA -0.221 52.776 53.050 -0.088 0.000 0.874 105 N CB 0.265 38.698 38.487 -0.089 0.000 1.097 105 N HN 0.563 nan 8.380 nan 0.000 0.518 106 I N 0.000 120.518 120.570 -0.086 0.000 2.984 106 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 106 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 106 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494