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 3hux_1_S DATA FIRST_RESID 9 DATA SEQUENCE RRKFRVRNRI KRTGRLRLSV FRSLKHIYAQ IIDDEKGVTL VSASSLALKL DATA SEQUENCE KGNKTEVARQ VGRALAEKAL ALGIKQVAFD RGPYKYHGRV KALAEGAREG DATA SEQUENCE G 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.295 176.300 -0.008 0.000 0.893 9 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 9 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 10 R N -0.430 120.064 120.500 -0.010 0.000 2.937 10 R HA 0.696 5.036 4.340 -0.000 0.000 0.273 10 R C 0.624 176.918 176.300 -0.009 0.000 1.176 10 R CA 0.710 56.811 56.100 0.003 0.000 1.132 10 R CB -0.741 29.577 30.300 0.029 0.000 1.270 10 R HN 1.391 nan 8.270 nan 0.000 0.425 11 K N 1.730 122.084 120.400 -0.077 0.000 1.965 11 K HA 0.355 4.675 4.320 -0.000 0.000 0.218 11 K C 0.829 177.411 176.600 -0.029 0.000 1.048 11 K CA 2.249 58.431 56.287 -0.176 0.000 0.960 11 K CB -0.613 31.587 32.500 -0.499 0.000 0.732 11 K HN 1.380 nan 8.250 nan 0.000 0.444 12 F N -1.328 118.619 119.950 -0.005 0.000 2.469 12 F HA 0.777 5.304 4.527 -0.000 0.000 0.332 12 F C 0.783 176.575 175.800 -0.013 0.000 1.103 12 F CA -2.546 55.453 58.000 -0.002 0.000 0.979 12 F CB 1.760 40.764 39.000 0.006 0.000 1.137 12 F HN -0.013 nan 8.300 nan 0.000 0.463 13 R N 1.232 121.859 120.500 0.212 0.000 2.093 13 R HA 0.200 4.540 4.340 -0.000 0.000 0.224 13 R C 0.739 177.028 176.300 -0.018 0.000 1.101 13 R CA 1.131 57.280 56.100 0.082 0.000 0.979 13 R CB -0.421 29.908 30.300 0.049 0.000 0.877 13 R HN 0.697 nan 8.270 nan 0.000 0.441 14 V N -0.762 119.108 119.914 -0.074 0.000 0.690 14 V HA -0.458 3.662 4.120 -0.000 0.000 0.092 14 V C -0.101 175.913 176.094 -0.132 0.000 0.786 14 V CA 1.537 63.731 62.300 -0.177 0.000 3.100 14 V CB -0.639 31.021 31.823 -0.272 0.000 0.193 14 V HN 0.562 nan 8.190 nan 0.000 0.095 15 R N -0.821 119.586 120.500 -0.154 0.000 3.641 15 R HA -0.221 4.119 4.340 -0.000 0.000 0.286 15 R C 0.505 176.719 176.300 -0.144 0.000 1.153 15 R CA 1.219 57.242 56.100 -0.128 0.000 0.775 15 R CB -2.968 27.284 30.300 -0.080 0.000 1.215 15 R HN 0.940 nan 8.270 nan 0.000 0.474 16 N N 0.744 119.313 118.700 -0.218 0.000 2.354 16 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 16 N C 1.246 176.614 175.510 -0.237 0.000 1.021 16 N CA 1.332 54.222 53.050 -0.265 0.000 0.887 16 N CB 0.051 38.217 38.487 -0.535 0.000 0.974 16 N HN 0.632 nan 8.380 nan 0.000 0.437 17 R N 0.393 120.751 120.500 -0.236 0.000 2.879 17 R HA 0.196 4.536 4.340 -0.000 0.000 0.219 17 R C 0.637 176.858 176.300 -0.131 0.000 1.167 17 R CA -0.594 55.395 56.100 -0.185 0.000 1.062 17 R CB -0.078 30.109 30.300 -0.187 0.000 1.093 17 R HN -0.180 nan 8.270 nan 0.000 0.510 18 I N -1.309 119.199 120.570 -0.103 0.000 4.046 18 I HA -0.376 3.794 4.170 -0.000 0.000 0.120 18 I C 1.050 177.127 176.117 -0.066 0.000 0.455 18 I CA 2.215 63.470 61.300 -0.076 0.000 1.209 18 I CB -0.840 37.116 38.000 -0.073 0.000 1.068 18 I HN 0.917 nan 8.210 nan 0.000 0.196 19 K N 1.329 121.683 120.400 -0.077 0.000 2.708 19 K HA 0.055 4.375 4.320 -0.000 0.000 0.219 19 K C 0.196 176.760 176.600 -0.060 0.000 1.068 19 K CA -0.109 56.141 56.287 -0.062 0.000 1.212 19 K CB 0.130 32.589 32.500 -0.069 0.000 0.978 19 K HN 0.049 nan 8.250 nan 0.000 0.475 20 R N 1.128 121.591 120.500 -0.061 0.000 2.369 20 R HA 0.177 4.517 4.340 -0.000 0.000 0.310 20 R C -1.038 175.241 176.300 -0.036 0.000 1.141 20 R CA -0.121 55.947 56.100 -0.053 0.000 1.116 20 R CB 1.006 31.268 30.300 -0.064 0.000 1.135 20 R HN 0.009 nan 8.270 nan 0.000 0.529 21 T N 0.025 114.563 114.554 -0.027 0.000 3.009 21 T HA 0.495 4.845 4.350 -0.000 0.000 0.346 21 T C 0.649 175.341 174.700 -0.012 0.000 1.092 21 T CA -0.540 61.549 62.100 -0.019 0.000 1.080 21 T CB 1.511 70.369 68.868 -0.018 0.000 1.037 21 T HN 0.640 nan 8.240 nan 0.000 0.487 22 G N 2.776 111.570 108.800 -0.010 0.000 4.254 22 G HA2 0.079 4.039 3.960 -0.000 0.000 0.221 22 G HA3 0.079 4.039 3.960 -0.000 0.000 0.221 22 G C -0.037 174.862 174.900 -0.000 0.000 0.838 22 G CA -0.874 44.224 45.100 -0.003 0.000 1.093 22 G HN 0.680 nan 8.290 nan 0.000 0.761 23 R N -0.520 119.977 120.500 -0.004 0.000 1.138 23 R HA -0.091 4.249 4.340 -0.000 0.000 0.413 23 R C 0.247 176.549 176.300 0.003 0.000 1.362 23 R CA 0.608 56.707 56.100 -0.002 0.000 1.394 23 R CB -0.633 29.667 30.300 0.000 0.000 3.813 23 R HN 0.970 nan 8.270 nan 0.000 0.482 24 L N -0.379 120.845 121.223 0.002 0.000 2.805 24 L HA -0.199 4.141 4.340 -0.000 0.000 0.688 24 L C 0.076 176.953 176.870 0.012 0.000 1.050 24 L CA 1.111 55.957 54.840 0.010 0.000 1.362 24 L CB -1.044 41.026 42.059 0.018 0.000 1.968 24 L HN 0.716 nan 8.230 nan 0.000 0.923 25 R N 2.695 123.193 120.500 -0.003 0.000 2.410 25 R HA 0.517 4.857 4.340 -0.000 0.000 0.288 25 R C 0.625 176.926 176.300 0.001 0.000 1.051 25 R CA -0.592 55.498 56.100 -0.017 0.000 1.021 25 R CB 1.356 31.624 30.300 -0.053 0.000 1.032 25 R HN 0.426 nan 8.270 nan 0.000 0.481 26 L N 2.466 123.695 121.223 0.009 0.000 2.657 26 L HA 0.170 4.510 4.340 -0.000 0.000 0.239 26 L C -0.241 176.589 176.870 -0.066 0.000 1.215 26 L CA -0.121 54.756 54.840 0.061 0.000 1.161 26 L CB 0.728 42.936 42.059 0.249 0.000 1.436 26 L HN 0.622 nan 8.230 nan 0.000 0.414 27 S N 1.159 116.820 115.700 -0.066 0.000 2.509 27 S HA 0.218 4.688 4.470 -0.000 0.000 0.287 27 S C -0.009 174.568 174.600 -0.038 0.000 1.248 27 S CA -0.354 57.784 58.200 -0.104 0.000 1.089 27 S CB 0.181 63.338 63.200 -0.072 0.000 0.900 27 S HN 0.330 nan 8.310 nan 0.000 0.496 28 V N 6.499 126.365 119.914 -0.080 0.000 2.975 28 V HA 0.632 4.752 4.120 -0.000 0.000 0.318 28 V C -0.364 175.809 176.094 0.130 0.000 1.077 28 V CA -0.881 61.460 62.300 0.067 0.000 1.000 28 V CB 1.825 33.708 31.823 0.100 0.000 1.066 28 V HN 0.843 nan 8.190 nan 0.000 0.452 29 F N 2.426 122.376 119.950 0.000 0.000 2.585 29 F HA 0.608 5.135 4.527 0.000 0.000 0.319 29 F C -0.283 175.519 175.800 0.003 0.000 1.165 29 F CA -1.120 56.845 58.000 -0.059 0.000 0.949 29 F CB 1.565 40.447 39.000 -0.196 0.000 1.218 29 F HN 0.446 nan 8.300 nan 0.000 0.453 30 R N 4.592 125.367 120.500 0.459 0.000 2.755 30 R HA 0.216 4.556 4.340 -0.000 0.000 0.268 30 R C -0.745 175.559 176.300 0.006 0.000 1.295 30 R CA -0.083 56.114 56.100 0.161 0.000 1.379 30 R CB 0.422 30.823 30.300 0.169 0.000 1.170 30 R HN 0.525 nan 8.270 nan 0.000 0.584 31 S N 2.620 118.130 115.700 -0.318 0.000 2.580 31 S HA 0.132 4.602 4.470 -0.000 0.000 0.274 31 S C 1.456 175.991 174.600 -0.107 0.000 1.329 31 S CA -0.589 57.393 58.200 -0.364 0.000 1.036 31 S CB 0.560 63.468 63.200 -0.487 0.000 0.919 31 S HN 0.747 nan 8.310 nan 0.000 0.515 32 L N 2.735 123.915 121.223 -0.072 0.000 2.081 32 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 32 L C 2.350 179.216 176.870 -0.008 0.000 1.080 32 L CA 1.297 56.125 54.840 -0.020 0.000 0.754 32 L CB -0.201 41.850 42.059 -0.014 0.000 0.893 32 L HN 0.623 nan 8.230 nan 0.000 0.433 33 K N -1.825 118.549 120.400 -0.043 0.000 2.350 33 K HA 0.195 4.515 4.320 -0.000 0.000 0.196 33 K C 0.518 177.330 176.600 0.354 0.000 1.084 33 K CA 0.521 56.865 56.287 0.094 0.000 0.967 33 K CB 0.399 32.928 32.500 0.048 0.000 0.950 33 K HN 0.427 nan 8.250 nan 0.000 0.512 34 H N -1.655 117.410 119.070 -0.007 0.000 3.436 34 H HA 0.530 5.086 4.556 -0.000 0.000 0.312 34 H C -0.805 174.548 175.328 0.042 0.000 1.675 34 H CA -1.157 54.888 56.048 -0.004 0.000 1.361 34 H CB 2.386 32.112 29.762 -0.061 0.000 1.731 34 H HN -0.150 nan 8.280 nan 0.000 0.732 35 I N 1.112 121.831 120.570 0.249 0.000 2.667 35 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 35 I C -1.836 174.497 176.117 0.360 0.000 1.267 35 I CA -0.583 60.873 61.300 0.260 0.000 1.055 35 I CB 1.080 39.166 38.000 0.142 0.000 1.294 35 I HN 0.424 nan 8.210 nan 0.000 0.429 36 Y N 5.644 125.957 120.300 0.021 0.000 2.567 36 Y HA 0.896 5.446 4.550 0.000 0.000 0.333 36 Y C 0.176 176.149 175.900 0.122 0.000 1.106 36 Y CA -1.887 56.259 58.100 0.077 0.000 1.157 36 Y CB 1.811 40.333 38.460 0.104 0.000 1.277 36 Y HN 0.592 nan 8.280 nan 0.000 0.490 37 A N 1.892 124.876 122.820 0.272 0.000 2.480 37 A HA 0.603 4.923 4.320 -0.000 0.000 0.289 37 A C -1.441 176.230 177.584 0.145 0.000 1.044 37 A CA -0.917 51.236 52.037 0.192 0.000 0.761 37 A CB 1.085 20.194 19.000 0.183 0.000 1.289 37 A HN 0.729 nan 8.150 nan 0.000 0.401 38 Q N 2.191 122.059 119.800 0.112 0.000 2.377 38 Q HA 0.712 5.052 4.340 -0.000 0.000 0.271 38 Q C -1.089 174.946 176.000 0.058 0.000 1.077 38 Q CA -1.000 54.853 55.803 0.082 0.000 0.820 38 Q CB 2.047 30.830 28.738 0.076 0.000 1.347 38 Q HN 0.462 nan 8.270 nan 0.000 0.444 39 I N 3.550 124.152 120.570 0.052 0.000 2.268 39 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 39 I C -0.105 176.028 176.117 0.026 0.000 1.125 39 I CA -0.514 60.811 61.300 0.042 0.000 1.236 39 I CB -0.351 37.677 38.000 0.047 0.000 1.469 39 I HN 0.654 nan 8.210 nan 0.000 0.512 40 I N 4.333 124.911 120.570 0.013 0.000 2.519 40 I HA 0.079 4.249 4.170 -0.000 0.000 0.287 40 I C 0.371 176.488 176.117 -0.001 0.000 1.047 40 I CA 0.006 61.308 61.300 0.003 0.000 1.381 40 I CB 0.800 38.792 38.000 -0.012 0.000 1.417 40 I HN 0.399 nan 8.210 nan 0.000 0.540 41 D N 4.894 125.294 120.400 -0.001 0.000 2.438 41 D HA 0.258 4.898 4.640 -0.000 0.000 0.257 41 D C -0.472 175.824 176.300 -0.007 0.000 1.148 41 D CA -0.510 53.489 54.000 -0.002 0.000 0.902 41 D CB 0.536 41.338 40.800 0.002 0.000 1.062 41 D HN 0.375 nan 8.370 nan 0.000 0.518 42 D N 1.564 121.956 120.400 -0.013 0.000 2.273 42 D HA 0.060 4.700 4.640 -0.000 0.000 0.247 42 D C 0.429 176.722 176.300 -0.012 0.000 1.313 42 D CA 0.019 54.010 54.000 -0.016 0.000 0.974 42 D CB 0.311 41.097 40.800 -0.024 0.000 1.157 42 D HN 0.240 nan 8.370 nan 0.000 0.533 43 E N -1.081 119.111 120.200 -0.013 0.000 2.722 43 E HA -0.295 4.055 4.350 -0.000 0.000 0.265 43 E C 0.337 176.933 176.600 -0.007 0.000 1.081 43 E CA 1.129 57.523 56.400 -0.010 0.000 0.781 43 E CB -1.251 28.444 29.700 -0.009 0.000 1.372 43 E HN 0.643 nan 8.360 nan 0.000 0.423 44 K N -2.321 118.074 120.400 -0.007 0.000 2.026 44 K HA 0.094 4.414 4.320 -0.000 0.000 0.125 44 K C 0.692 177.289 176.600 -0.005 0.000 2.119 44 K CA 0.531 56.815 56.287 -0.005 0.000 1.133 44 K CB 0.108 32.607 32.500 -0.003 0.000 2.262 44 K HN 0.225 nan 8.250 nan 0.000 0.449 45 G N 2.035 110.830 108.800 -0.008 0.000 2.366 45 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.299 45 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.299 45 G C -0.478 174.420 174.900 -0.005 0.000 1.020 45 G CA 0.769 45.864 45.100 -0.009 0.000 1.026 45 G HN 0.108 nan 8.290 nan 0.000 0.512 46 V N -0.278 119.635 119.914 -0.002 0.000 2.789 46 V HA 0.646 4.766 4.120 -0.000 0.000 0.311 46 V C 0.310 176.408 176.094 0.006 0.000 1.073 46 V CA -0.470 61.832 62.300 0.003 0.000 0.921 46 V CB 2.403 34.229 31.823 0.004 0.000 1.009 46 V HN 0.374 nan 8.190 nan 0.000 0.426 47 T N 5.261 119.821 114.554 0.011 0.000 2.738 47 T HA 0.363 4.713 4.350 -0.000 0.000 0.298 47 T C 0.722 175.435 174.700 0.021 0.000 0.962 47 T CA -0.283 61.828 62.100 0.017 0.000 0.972 47 T CB 1.111 69.994 68.868 0.024 0.000 0.928 47 T HN 0.328 nan 8.240 nan 0.000 0.474 48 L N 3.833 125.068 121.223 0.020 0.000 2.341 48 L HA 0.249 4.589 4.340 -0.000 0.000 0.214 48 L C 0.455 177.340 176.870 0.026 0.000 1.115 48 L CA 0.826 55.679 54.840 0.021 0.000 0.820 48 L CB 0.042 42.112 42.059 0.019 0.000 0.944 48 L HN 0.454 nan 8.230 nan 0.000 0.452 49 V N -2.125 117.808 119.914 0.033 0.000 2.924 49 V HA 0.429 4.549 4.120 -0.000 0.000 0.300 49 V C -0.237 175.886 176.094 0.049 0.000 1.227 49 V CA -0.548 61.774 62.300 0.037 0.000 0.954 49 V CB 2.048 33.893 31.823 0.038 0.000 1.055 49 V HN -0.008 nan 8.190 nan 0.000 0.429 50 S N 1.581 117.311 115.700 0.050 0.000 2.841 50 S HA 0.995 5.465 4.470 -0.000 0.000 0.274 50 S C -0.216 174.418 174.600 0.057 0.000 1.044 50 S CA -0.030 58.209 58.200 0.065 0.000 0.952 50 S CB 1.786 65.025 63.200 0.066 0.000 1.331 50 S HN 2.137 nan 8.310 nan 0.000 0.610 51 A N 1.280 124.132 122.820 0.054 0.000 1.012 51 A HA 0.332 4.652 4.320 -0.000 0.000 0.283 51 A C -0.207 177.395 177.584 0.029 0.000 0.282 51 A CA -0.321 51.734 52.037 0.031 0.000 0.719 51 A CB -1.420 17.601 19.000 0.034 0.000 1.369 51 A HN 0.851 nan 8.150 nan 0.000 0.449 52 S N 0.837 116.524 115.700 -0.022 0.000 2.693 52 S HA 0.811 5.281 4.470 -0.000 0.000 0.276 52 S C 1.337 175.854 174.600 -0.137 0.000 1.192 52 S CA 0.177 58.316 58.200 -0.101 0.000 0.994 52 S CB 1.657 64.679 63.200 -0.297 0.000 1.012 52 S HN 1.882 nan 8.310 nan 0.000 0.550 53 S N -0.179 115.409 115.700 -0.186 0.000 2.326 53 S HA 0.042 4.512 4.470 -0.000 0.000 0.177 53 S C 1.537 175.986 174.600 -0.252 0.000 1.249 53 S CA 0.205 58.310 58.200 -0.158 0.000 1.797 53 S CB -0.767 62.383 63.200 -0.083 0.000 0.744 53 S HN 0.591 nan 8.310 nan 0.000 0.375 54 L N 1.708 122.677 121.223 -0.422 0.000 2.549 54 L HA 0.144 4.484 4.340 -0.000 0.000 0.229 54 L C 1.756 178.447 176.870 -0.299 0.000 1.158 54 L CA 1.015 55.528 54.840 -0.544 0.000 0.842 54 L CB -1.830 39.381 42.059 -1.412 0.000 0.952 54 L HN 0.556 nan 8.230 nan 0.000 0.452 55 A N -0.683 121.981 122.820 -0.261 0.000 2.840 55 A HA 0.282 4.602 4.320 -0.000 0.000 0.269 55 A C 1.361 178.863 177.584 -0.136 0.000 1.439 55 A CA 0.203 52.130 52.037 -0.184 0.000 1.083 55 A CB -0.363 18.490 19.000 -0.246 0.000 1.019 55 A HN 0.418 nan 8.150 nan 0.000 0.607 56 L N -2.555 118.589 121.223 -0.133 0.000 4.914 56 L HA 0.118 4.458 4.340 -0.000 0.000 0.494 56 L C 0.764 177.575 176.870 -0.099 0.000 0.929 56 L CA 0.818 55.600 54.840 -0.096 0.000 1.912 56 L CB -0.289 41.718 42.059 -0.087 0.000 1.710 56 L HN 0.537 nan 8.230 nan 0.000 0.601 57 K N -0.081 120.239 120.400 -0.133 0.000 9.931 57 K HA -0.300 4.020 4.320 -0.000 0.000 0.456 57 K C -0.075 176.439 176.600 -0.142 0.000 0.649 57 K CA 1.485 57.693 56.287 -0.132 0.000 1.643 57 K CB -0.921 31.528 32.500 -0.085 0.000 0.770 57 K HN 0.022 nan 8.250 nan 0.000 1.122 58 L N 1.010 122.174 121.223 -0.100 0.000 0.944 58 L HA -0.239 4.101 4.340 -0.000 0.000 0.364 58 L C 0.723 177.541 176.870 -0.087 0.000 1.005 58 L CA 2.129 56.917 54.840 -0.086 0.000 1.210 58 L CB -0.595 41.413 42.059 -0.085 0.000 0.050 58 L HN 0.645 nan 8.230 nan 0.000 0.207 59 K N 1.399 121.761 120.400 -0.063 0.000 2.533 59 K HA -0.021 4.299 4.320 -0.000 0.000 0.178 59 K C 0.843 177.410 176.600 -0.056 0.000 1.064 59 K CA 1.611 57.866 56.287 -0.053 0.000 0.855 59 K CB -0.318 32.157 32.500 -0.042 0.000 0.701 59 K HN 0.954 nan 8.250 nan 0.000 0.913 60 G N -0.262 108.513 108.800 -0.042 0.000 5.077 60 G HA2 0.060 4.020 3.960 -0.000 0.000 0.230 60 G HA3 0.060 4.020 3.960 -0.000 0.000 0.230 60 G C 0.045 174.929 174.900 -0.026 0.000 0.924 60 G CA -0.112 44.966 45.100 -0.036 0.000 0.770 60 G HN 0.681 nan 8.290 nan 0.000 0.512 61 N N -0.233 118.450 118.700 -0.028 0.000 2.414 61 N HA 0.080 4.820 4.740 -0.000 0.000 0.189 61 N C 1.577 177.075 175.510 -0.020 0.000 1.039 61 N CA 0.597 53.633 53.050 -0.023 0.000 0.889 61 N CB 0.086 38.557 38.487 -0.027 0.000 1.085 61 N HN 0.010 nan 8.380 nan 0.000 0.442 62 K N -1.704 118.683 120.400 -0.023 0.000 3.538 62 K HA -0.133 4.187 4.320 -0.000 0.000 0.444 62 K C 1.556 178.142 176.600 -0.023 0.000 0.405 62 K CA 1.555 57.833 56.287 -0.014 0.000 1.963 62 K CB -1.805 30.692 32.500 -0.006 0.000 0.483 62 K HN 0.468 nan 8.250 nan 0.000 0.418 63 T N -0.159 114.373 114.554 -0.037 0.000 2.809 63 T HA -0.014 4.336 4.350 -0.000 0.000 0.260 63 T C 1.623 176.294 174.700 -0.048 0.000 1.039 63 T CA 1.742 63.809 62.100 -0.055 0.000 1.141 63 T CB -0.072 68.748 68.868 -0.080 0.000 0.869 63 T HN 0.396 nan 8.240 nan 0.000 0.437 64 E N 0.732 120.907 120.200 -0.042 0.000 2.265 64 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 64 E C 2.001 178.581 176.600 -0.034 0.000 0.996 64 E CA 0.755 57.133 56.400 -0.037 0.000 0.832 64 E CB -0.114 29.566 29.700 -0.033 0.000 0.756 64 E HN 0.469 nan 8.360 nan 0.000 0.491 65 V N 0.908 120.802 119.914 -0.034 0.000 2.488 65 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 65 V C 2.433 178.512 176.094 -0.026 0.000 1.046 65 V CA 1.466 63.745 62.300 -0.035 0.000 1.053 65 V CB -0.444 31.355 31.823 -0.040 0.000 0.679 65 V HN 0.392 nan 8.190 nan 0.000 0.458 66 A N 0.191 123.000 122.820 -0.019 0.000 1.845 66 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 66 A C 2.334 179.913 177.584 -0.009 0.000 1.195 66 A CA 1.450 53.485 52.037 -0.003 0.000 0.616 66 A CB -0.534 18.462 19.000 -0.008 0.000 0.832 66 A HN 0.357 nan 8.150 nan 0.000 0.443 67 R N -0.057 120.428 120.500 -0.025 0.000 2.159 67 R HA -0.241 4.099 4.340 -0.000 0.000 0.252 67 R C 2.255 178.545 176.300 -0.016 0.000 1.144 67 R CA 2.121 58.206 56.100 -0.026 0.000 0.961 67 R CB -1.087 29.194 30.300 -0.033 0.000 0.877 67 R HN 0.802 nan 8.270 nan 0.000 0.444 68 Q N -0.266 119.523 119.800 -0.018 0.000 1.967 68 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 68 Q C 2.102 178.097 176.000 -0.008 0.000 0.985 68 Q CA 1.616 57.409 55.803 -0.017 0.000 0.839 68 Q CB -0.474 28.248 28.738 -0.026 0.000 0.906 68 Q HN 0.197 nan 8.270 nan 0.000 0.423 69 V N 0.892 120.802 119.914 -0.007 0.000 2.794 69 V HA -0.208 3.912 4.120 -0.000 0.000 0.260 69 V C 1.679 177.789 176.094 0.026 0.000 1.103 69 V CA 2.157 64.461 62.300 0.006 0.000 1.125 69 V CB -0.824 31.005 31.823 0.010 0.000 0.702 69 V HN 0.532 nan 8.190 nan 0.000 0.494 70 G N 0.242 109.056 108.800 0.024 0.000 2.454 70 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 70 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 70 G C 1.548 176.464 174.900 0.026 0.000 1.217 70 G CA 0.642 45.762 45.100 0.034 0.000 0.799 70 G HN 0.517 nan 8.290 nan 0.000 0.538 71 R N 0.845 121.352 120.500 0.011 0.000 2.170 71 R HA -0.041 4.299 4.340 -0.000 0.000 0.242 71 R C 2.752 179.058 176.300 0.010 0.000 1.145 71 R CA 1.076 57.180 56.100 0.008 0.000 0.984 71 R CB -0.384 29.916 30.300 -0.000 0.000 0.869 71 R HN 0.361 nan 8.270 nan 0.000 0.455 72 A N 1.235 124.061 122.820 0.010 0.000 1.970 72 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 72 A C 2.114 179.709 177.584 0.018 0.000 1.170 72 A CA 0.646 52.688 52.037 0.009 0.000 0.645 72 A CB -0.209 18.791 19.000 0.001 0.000 0.816 72 A HN 0.302 nan 8.150 nan 0.000 0.447 73 L N -1.027 120.215 121.223 0.031 0.000 2.131 73 L HA 0.125 4.465 4.340 -0.000 0.000 0.206 73 L C 2.582 179.475 176.870 0.039 0.000 1.087 73 L CA 1.443 56.308 54.840 0.042 0.000 0.767 73 L CB -0.323 41.774 42.059 0.064 0.000 0.917 73 L HN 0.311 nan 8.230 nan 0.000 0.441 74 A N 0.066 122.908 122.820 0.035 0.000 1.828 74 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 74 A C 2.057 179.655 177.584 0.023 0.000 1.203 74 A CA 1.869 53.925 52.037 0.031 0.000 0.614 74 A CB -0.863 18.152 19.000 0.026 0.000 0.844 74 A HN 0.546 nan 8.150 nan 0.000 0.445 75 E N -0.227 119.983 120.200 0.017 0.000 2.068 75 E HA -0.288 4.062 4.350 -0.000 0.000 0.207 75 E C 2.155 178.764 176.600 0.014 0.000 1.032 75 E CA 1.862 58.270 56.400 0.013 0.000 0.839 75 E CB -0.262 29.442 29.700 0.008 0.000 0.758 75 E HN 0.553 nan 8.360 nan 0.000 0.457 76 K N 0.366 120.775 120.400 0.016 0.000 2.034 76 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 76 K C 2.147 178.758 176.600 0.019 0.000 1.051 76 K CA 1.325 57.622 56.287 0.016 0.000 0.931 76 K CB -0.315 32.196 32.500 0.019 0.000 0.715 76 K HN 0.122 nan 8.250 nan 0.000 0.446 77 A N 1.548 124.383 122.820 0.024 0.000 1.862 77 A HA -0.253 4.067 4.320 -0.000 0.000 0.214 77 A C 2.034 179.631 177.584 0.021 0.000 1.228 77 A CA 2.027 54.080 52.037 0.026 0.000 0.665 77 A CB -1.220 17.800 19.000 0.033 0.000 0.845 77 A HN 0.287 nan 8.150 nan 0.000 0.459 78 L N -0.995 120.240 121.223 0.020 0.000 2.173 78 L HA -0.388 3.952 4.340 -0.000 0.000 0.239 78 L C 2.474 179.352 176.870 0.014 0.000 1.123 78 L CA 1.984 56.833 54.840 0.016 0.000 0.847 78 L CB -0.896 41.172 42.059 0.014 0.000 0.940 78 L HN 0.527 nan 8.230 nan 0.000 0.450 79 A N -1.349 121.479 122.820 0.012 0.000 2.142 79 A HA 0.165 4.485 4.320 -0.000 0.000 0.208 79 A C 1.330 178.920 177.584 0.011 0.000 1.344 79 A CA 0.883 52.926 52.037 0.010 0.000 1.045 79 A CB -0.540 18.466 19.000 0.009 0.000 0.784 79 A HN 0.393 nan 8.150 nan 0.000 0.509 80 L N -3.246 117.985 121.223 0.012 0.000 3.327 80 L HA 0.380 4.720 4.340 -0.000 0.000 0.299 80 L C 1.549 178.426 176.870 0.012 0.000 1.201 80 L CA 1.094 55.942 54.840 0.012 0.000 1.059 80 L CB 0.505 42.573 42.059 0.015 0.000 1.488 80 L HN 0.503 nan 8.230 nan 0.000 0.609 81 G N -0.643 108.164 108.800 0.012 0.000 2.339 81 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.209 81 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.209 81 G C 0.506 175.414 174.900 0.014 0.000 1.015 81 G CA -0.165 44.942 45.100 0.011 0.000 0.635 81 G HN 0.007 nan 8.290 nan 0.000 0.499 82 I N 1.047 121.627 120.570 0.016 0.000 3.205 82 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 82 I C 1.400 177.529 176.117 0.020 0.000 1.266 82 I CA 1.950 63.262 61.300 0.020 0.000 1.378 82 I CB 1.063 39.078 38.000 0.025 0.000 1.347 82 I HN 0.551 nan 8.210 nan 0.000 0.603 83 K N 1.484 121.897 120.400 0.022 0.000 1.539 83 K HA 0.005 4.325 4.320 -0.000 0.000 0.108 83 K C -0.385 176.229 176.600 0.023 0.000 2.195 83 K CA -0.075 56.225 56.287 0.021 0.000 0.971 83 K CB 0.225 32.734 32.500 0.016 0.000 2.360 83 K HN 0.568 nan 8.250 nan 0.000 0.344 84 Q N 1.527 121.341 119.800 0.025 0.000 2.294 84 Q HA 0.467 4.807 4.340 -0.000 0.000 0.264 84 Q C -1.004 175.015 176.000 0.033 0.000 0.992 84 Q CA -0.491 55.327 55.803 0.026 0.000 0.747 84 Q CB 1.939 30.688 28.738 0.019 0.000 1.262 84 Q HN 0.170 nan 8.270 nan 0.000 0.452 85 V N 0.049 119.990 119.914 0.044 0.000 3.087 85 V HA 1.091 5.211 4.120 -0.000 0.000 0.311 85 V C -1.426 174.708 176.094 0.066 0.000 1.333 85 V CA -0.584 61.748 62.300 0.054 0.000 1.054 85 V CB 1.639 33.504 31.823 0.070 0.000 1.123 85 V HN 0.832 nan 8.190 nan 0.000 0.473 86 A N 0.345 123.212 122.820 0.078 0.000 2.381 86 A HA 0.807 5.127 4.320 -0.000 0.000 0.299 86 A C -0.905 176.764 177.584 0.143 0.000 1.049 86 A CA -0.440 51.651 52.037 0.092 0.000 0.715 86 A CB 1.104 20.128 19.000 0.040 0.000 1.222 86 A HN 1.185 nan 8.150 nan 0.000 0.428 87 F N 1.730 121.699 119.950 0.032 0.000 2.290 87 F HA 0.411 4.938 4.527 -0.000 0.000 0.282 87 F C 1.017 176.843 175.800 0.043 0.000 1.251 87 F CA 1.599 59.640 58.000 0.067 0.000 1.269 87 F CB 0.533 39.604 39.000 0.118 0.000 1.455 87 F HN 0.816 nan 8.300 nan 0.000 0.501 88 D N -0.822 118.926 120.400 -1.087 0.000 5.013 88 D HA 0.127 4.767 4.640 -0.000 0.000 0.274 88 D C -1.159 174.714 176.300 -0.711 0.000 1.868 88 D CA 0.010 53.584 54.000 -0.709 0.000 1.015 88 D CB 0.258 40.777 40.800 -0.469 0.000 2.054 88 D HN 0.460 nan 8.370 nan 0.000 0.607 89 R N 0.095 120.289 120.500 -0.510 0.000 1.282 89 R HA -0.058 4.282 4.340 -0.000 0.000 0.415 89 R C 0.791 176.977 176.300 -0.190 0.000 1.333 89 R CA 0.863 56.828 56.100 -0.225 0.000 1.160 89 R CB -1.315 28.972 30.300 -0.021 0.000 3.395 89 R HN 0.625 nan 8.270 nan 0.000 0.494 90 G N 5.653 114.329 108.800 -0.207 0.000 2.941 90 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.206 90 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.206 90 G C -1.414 173.422 174.900 -0.107 0.000 1.403 90 G CA 0.975 45.921 45.100 -0.257 0.000 0.805 90 G HN 0.504 nan 8.290 nan 0.000 0.689 91 P HA 0.073 nan 4.420 nan 0.000 0.269 91 P C 0.756 178.227 177.300 0.285 0.000 1.461 91 P CA -0.155 63.004 63.100 0.097 0.000 0.809 91 P CB -0.597 31.104 31.700 0.002 0.000 1.503 92 Y N 0.966 121.273 120.300 0.012 0.000 2.172 92 Y HA -0.333 4.217 4.550 -0.000 0.000 0.280 92 Y C 1.783 177.791 175.900 0.180 0.000 1.209 92 Y CA 1.226 59.392 58.100 0.109 0.000 1.171 92 Y CB -1.761 36.770 38.460 0.119 0.000 0.965 92 Y HN 0.032 nan 8.280 nan 0.000 0.520 93 K N -0.867 119.350 120.400 -0.305 0.000 3.186 93 K HA -0.376 3.944 4.320 -0.000 0.000 0.302 93 K C -0.026 176.374 176.600 -0.334 0.000 1.160 93 K CA 1.329 57.421 56.287 -0.325 0.000 0.911 93 K CB -2.620 29.869 32.500 -0.019 0.000 1.228 93 K HN 0.665 nan 8.250 nan 0.000 0.430 94 Y N 0.477 120.418 120.300 -0.598 0.000 2.948 94 Y HA -0.284 4.266 4.550 0.000 0.000 0.194 94 Y C 0.071 175.948 175.900 -0.039 0.000 1.469 94 Y CA 1.899 59.866 58.100 -0.222 0.000 0.926 94 Y CB -0.924 37.388 38.460 -0.246 0.000 1.450 94 Y HN 0.586 nan 8.280 nan 0.000 0.345 95 H N 1.525 120.393 119.070 -0.337 0.000 2.905 95 H HA 0.537 5.093 4.556 0.000 0.000 0.280 95 H C 1.225 176.423 175.328 -0.217 0.000 1.445 95 H CA -0.048 55.854 56.048 -0.244 0.000 1.165 95 H CB 0.682 30.377 29.762 -0.113 0.000 1.857 95 H HN 0.456 nan 8.280 nan 0.000 0.567 96 G N 1.230 109.097 108.800 -1.555 0.000 3.342 96 G HA2 -0.518 3.442 3.960 -0.000 0.000 0.298 96 G HA3 -0.518 3.442 3.960 -0.000 0.000 0.298 96 G C 1.225 175.871 174.900 -0.423 0.000 1.203 96 G CA 2.825 47.373 45.100 -0.920 0.000 1.202 96 G HN 0.970 nan 8.290 nan 0.000 1.145 97 R N 0.922 121.256 120.500 -0.276 0.000 2.388 97 R HA 0.129 4.469 4.340 -0.000 0.000 0.233 97 R C 1.509 177.716 176.300 -0.156 0.000 1.156 97 R CA 0.994 57.006 56.100 -0.146 0.000 1.036 97 R CB -1.591 28.678 30.300 -0.052 0.000 0.847 97 R HN 1.122 nan 8.270 nan 0.000 0.483 98 V N 1.967 121.706 119.914 -0.290 0.000 2.752 98 V HA -0.080 4.040 4.120 -0.000 0.000 0.306 98 V C -0.067 175.896 176.094 -0.218 0.000 1.099 98 V CA 0.279 62.357 62.300 -0.371 0.000 1.240 98 V CB 0.273 31.675 31.823 -0.703 0.000 0.887 98 V HN 0.558 nan 8.190 nan 0.000 0.499 99 K N 6.610 126.906 120.400 -0.174 0.000 2.724 99 K HA 0.527 4.847 4.320 -0.000 0.000 0.198 99 K C 0.169 176.708 176.600 -0.102 0.000 1.099 99 K CA 0.159 56.391 56.287 -0.092 0.000 1.025 99 K CB 1.028 33.522 32.500 -0.009 0.000 1.509 99 K HN 0.833 nan 8.250 nan 0.000 0.564 100 A N 3.552 126.309 122.820 -0.105 0.000 3.051 100 A HA 0.070 4.390 4.320 -0.000 0.000 0.275 100 A C 0.669 178.230 177.584 -0.039 0.000 1.900 100 A CA -0.395 51.604 52.037 -0.063 0.000 1.496 100 A CB -0.696 18.282 19.000 -0.037 0.000 1.013 100 A HN 0.538 nan 8.150 nan 0.000 0.611 101 L N -0.815 120.389 121.223 -0.031 0.000 2.452 101 L HA 0.674 5.014 4.340 -0.000 0.000 0.267 101 L C 0.779 177.646 176.870 -0.005 0.000 1.188 101 L CA 0.149 54.981 54.840 -0.012 0.000 0.821 101 L CB -1.058 41.003 42.059 0.003 0.000 1.102 101 L HN 0.428 nan 8.230 nan 0.000 0.470 102 A N 2.356 125.175 122.820 -0.003 0.000 3.155 102 A HA 0.096 4.416 4.320 -0.000 0.000 0.161 102 A C 1.065 178.653 177.584 0.006 0.000 1.282 102 A CA 0.791 52.828 52.037 0.000 0.000 1.112 102 A CB -0.613 18.386 19.000 -0.000 0.000 1.427 102 A HN 1.000 nan 8.150 nan 0.000 0.696 103 E N -0.964 119.240 120.200 0.007 0.000 3.761 103 E HA -0.317 4.033 4.350 -0.000 0.000 0.381 103 E C 0.993 177.602 176.600 0.015 0.000 1.625 103 E CA 1.411 57.817 56.400 0.011 0.000 2.024 103 E CB -1.949 27.758 29.700 0.012 0.000 1.734 103 E HN 2.187 nan 8.360 nan 0.000 0.395 104 G N 1.045 109.858 108.800 0.020 0.000 2.121 104 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.237 104 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.237 104 G C 0.617 175.532 174.900 0.025 0.000 0.628 104 G CA 1.064 46.180 45.100 0.027 0.000 1.062 104 G HN 1.164 nan 8.290 nan 0.000 0.350 105 A N 2.679 125.512 122.820 0.020 0.000 2.510 105 A HA 0.139 4.459 4.320 -0.000 0.000 0.232 105 A C 2.031 179.628 177.584 0.021 0.000 1.715 105 A CA 1.111 53.159 52.037 0.017 0.000 1.612 105 A CB -0.182 18.827 19.000 0.014 0.000 0.795 105 A HN 0.768 nan 8.150 nan 0.000 0.637 106 R N 0.358 120.875 120.500 0.028 0.000 2.334 106 R HA 0.088 4.428 4.340 -0.000 0.000 0.216 106 R C -0.281 176.036 176.300 0.027 0.000 0.905 106 R CA 0.444 56.565 56.100 0.036 0.000 1.064 106 R CB -0.456 29.879 30.300 0.058 0.000 1.046 106 R HN 0.499 nan 8.270 nan 0.000 0.508 107 E N -1.146 119.063 120.200 0.016 0.000 8.669 107 E HA -0.202 4.148 4.350 -0.000 0.000 0.467 107 E C 0.236 176.833 176.600 -0.005 0.000 1.136 107 E CA 2.189 58.592 56.400 0.005 0.000 1.973 107 E CB -0.604 29.098 29.700 0.003 0.000 1.007 107 E HN 0.512 nan 8.360 nan 0.000 0.345 108 G N 0.175 108.964 108.800 -0.019 0.000 2.147 108 G HA2 0.190 4.150 3.960 -0.000 0.000 0.244 108 G HA3 0.190 4.150 3.960 -0.000 0.000 0.244 108 G C 0.566 175.434 174.900 -0.053 0.000 1.005 108 G CA 0.835 45.906 45.100 -0.049 0.000 0.713 108 G HN 1.455 nan 8.290 nan 0.000 0.515 109 G N 0.000 108.784 108.800 -0.026 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 109 G CA 0.000 nan 45.100 nan 0.000 0.502 109 G HN 0.000 nan 8.290 nan 0.000 0.925