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 3kix_1_y DATA FIRST_RESID 2 DATA SEQUENCE AYFLDFDERA LKEWRKLGST VREQLKKKLV EVLESPRIEA NKLRGMPDCY DATA SEQUENCE KIKLRSSGYR LVYQVIDEKV VVFVISVGKR ERSEVYSEAV KRIL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.469 177.584 -0.192 0.000 1.274 2 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 2 A CB 0.000 18.931 19.000 -0.116 0.000 0.831 3 Y N -0.733 119.414 120.300 -0.256 0.000 2.844 3 Y HA 0.217 4.767 4.550 -0.000 0.000 0.350 3 Y C 0.512 176.202 175.900 -0.351 0.000 1.277 3 Y CA 1.291 59.234 58.100 -0.262 0.000 1.478 3 Y CB 0.098 38.551 38.460 -0.011 0.000 1.346 3 Y HN 0.431 nan 8.280 nan 0.000 0.660 4 F N 1.619 121.699 119.950 0.216 0.000 2.411 4 F HA 0.329 4.856 4.527 -0.000 0.000 0.352 4 F C 0.115 175.988 175.800 0.122 0.000 1.123 4 F CA -0.868 57.209 58.000 0.127 0.000 1.044 4 F CB 0.621 39.670 39.000 0.082 0.000 1.135 4 F HN 0.197 nan 8.300 nan 0.000 0.461 5 L N 3.117 124.481 121.223 0.234 0.000 2.456 5 L HA 0.255 4.595 4.340 -0.000 0.000 0.272 5 L C -0.591 176.349 176.870 0.117 0.000 1.189 5 L CA 0.462 55.353 54.840 0.085 0.000 0.846 5 L CB 1.099 43.182 42.059 0.040 0.000 1.111 5 L HN 0.775 nan 8.230 nan 0.000 0.475 6 D N 1.562 121.974 120.400 0.020 0.000 2.648 6 D HA 0.476 5.115 4.640 -0.000 0.000 0.244 6 D C -1.508 174.651 176.300 -0.234 0.000 1.244 6 D CA -0.451 53.595 54.000 0.077 0.000 0.772 6 D CB 1.301 42.203 40.800 0.169 0.000 1.379 6 D HN 0.134 nan 8.370 nan 0.000 0.428 7 F N 0.649 120.300 119.950 -0.498 0.000 2.639 7 F HA 0.323 4.850 4.527 -0.000 0.000 0.339 7 F C 1.070 176.357 175.800 -0.856 0.000 1.071 7 F CA -0.800 56.776 58.000 -0.706 0.000 0.994 7 F CB 1.340 40.069 39.000 -0.452 0.000 1.341 7 F HN 0.463 nan 8.300 nan 0.000 0.498 8 D N -0.125 119.960 120.400 -0.525 0.000 2.121 8 D HA -0.029 4.611 4.640 -0.000 0.000 0.209 8 D C 1.322 177.618 176.300 -0.007 0.000 0.981 8 D CA 2.306 56.178 54.000 -0.213 0.000 0.875 8 D CB 0.364 41.144 40.800 -0.033 0.000 1.016 8 D HN 0.705 nan 8.370 nan 0.000 0.452 9 E N -2.824 117.388 120.200 0.019 0.000 1.187 9 E HA -0.067 4.283 4.350 -0.000 0.000 0.210 9 E C 1.401 178.029 176.600 0.047 0.000 1.048 9 E CA -0.094 56.325 56.400 0.031 0.000 0.985 9 E CB -0.731 28.995 29.700 0.043 0.000 4.809 9 E HN 0.034 nan 8.360 nan 0.000 0.633 10 R N 0.637 121.173 120.500 0.059 0.000 2.313 10 R HA 0.278 4.618 4.340 -0.000 0.000 0.199 10 R C 1.502 177.862 176.300 0.099 0.000 0.958 10 R CA 1.008 57.149 56.100 0.069 0.000 1.047 10 R CB 0.447 30.785 30.300 0.063 0.000 0.955 10 R HN 0.180 nan 8.270 nan 0.000 0.481 11 A N -0.502 122.396 122.820 0.130 0.000 2.390 11 A HA 0.156 4.476 4.320 -0.000 0.000 0.232 11 A C 1.339 179.096 177.584 0.288 0.000 1.233 11 A CA -0.059 52.117 52.037 0.232 0.000 0.907 11 A CB 0.234 19.369 19.000 0.225 0.000 0.967 11 A HN 0.180 nan 8.150 nan 0.000 0.512 12 L N -0.707 120.598 121.223 0.136 0.000 2.262 12 L HA 0.263 4.603 4.340 -0.000 0.000 0.197 12 L C 1.814 178.749 176.870 0.109 0.000 1.073 12 L CA 1.616 56.480 54.840 0.041 0.000 0.800 12 L CB -0.149 41.872 42.059 -0.062 0.000 0.987 12 L HN 0.194 nan 8.230 nan 0.000 0.470 13 K N -0.729 119.718 120.400 0.078 0.000 2.486 13 K HA -0.086 4.234 4.320 -0.000 0.000 0.194 13 K C 1.394 178.042 176.600 0.080 0.000 1.033 13 K CA 0.501 56.825 56.287 0.062 0.000 1.004 13 K CB 0.288 32.813 32.500 0.042 0.000 0.798 13 K HN 0.159 nan 8.250 nan 0.000 0.495 14 E N -0.106 120.172 120.200 0.131 0.000 2.201 14 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 14 E C 1.232 177.944 176.600 0.187 0.000 0.957 14 E CA 0.411 56.899 56.400 0.147 0.000 0.858 14 E CB 0.074 29.879 29.700 0.175 0.000 0.816 14 E HN 0.324 nan 8.360 nan 0.000 0.475 15 W N 0.996 122.299 121.300 0.005 0.000 2.408 15 W HA -0.149 4.511 4.660 -0.000 0.000 0.311 15 W C 1.630 178.117 176.519 -0.053 0.000 1.190 15 W CA 1.131 58.461 57.345 -0.025 0.000 1.321 15 W CB 0.008 29.403 29.460 -0.108 0.000 1.143 15 W HN 0.024 nan 8.180 nan 0.000 0.501 16 R N 0.781 121.331 120.500 0.083 0.000 2.082 16 R HA -0.160 4.180 4.340 -0.000 0.000 0.228 16 R C 1.644 177.902 176.300 -0.071 0.000 1.140 16 R CA 1.472 57.558 56.100 -0.023 0.000 0.920 16 R CB -1.236 29.074 30.300 0.015 0.000 0.828 16 R HN -0.211 nan 8.270 nan 0.000 0.430 17 K N 0.616 121.002 120.400 -0.023 0.000 3.414 17 K HA 0.016 4.336 4.320 -0.000 0.000 0.297 17 K C -1.007 175.566 176.600 -0.044 0.000 0.885 17 K CA 0.138 56.410 56.287 -0.024 0.000 1.051 17 K CB -0.629 31.875 32.500 0.007 0.000 1.158 17 K HN -0.082 nan 8.250 nan 0.000 0.365 18 L N -0.647 120.503 121.223 -0.122 0.000 2.431 18 L HA 0.508 4.848 4.340 -0.000 0.000 0.266 18 L C -0.173 176.552 176.870 -0.242 0.000 0.978 18 L CA -0.482 54.247 54.840 -0.186 0.000 0.822 18 L CB 1.772 43.649 42.059 -0.303 0.000 1.310 18 L HN 0.143 nan 8.230 nan 0.000 0.409 19 G N 1.471 110.137 108.800 -0.223 0.000 2.432 19 G HA2 0.226 4.186 3.960 -0.000 0.000 0.239 19 G HA3 0.226 4.186 3.960 -0.000 0.000 0.239 19 G C 0.888 175.633 174.900 -0.258 0.000 1.291 19 G CA 0.438 45.413 45.100 -0.208 0.000 0.863 19 G HN 0.941 nan 8.290 nan 0.000 0.560 20 S N 1.594 117.177 115.700 -0.196 0.000 2.378 20 S HA -0.278 4.192 4.470 -0.000 0.000 0.229 20 S C 2.714 177.202 174.600 -0.188 0.000 1.052 20 S CA 3.064 61.154 58.200 -0.183 0.000 1.084 20 S CB -0.900 62.227 63.200 -0.122 0.000 0.950 20 S HN 1.037 nan 8.310 nan 0.000 0.440 21 T N 0.536 114.991 114.554 -0.166 0.000 2.536 21 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 21 T C 1.776 176.361 174.700 -0.193 0.000 1.115 21 T CA 2.125 64.135 62.100 -0.150 0.000 1.180 21 T CB -1.370 67.419 68.868 -0.132 0.000 0.864 21 T HN 0.256 nan 8.240 nan 0.000 0.419 22 V N 2.015 121.754 119.914 -0.292 0.000 2.237 22 V HA -0.096 4.023 4.120 -0.000 0.000 0.245 22 V C 2.927 178.813 176.094 -0.347 0.000 1.046 22 V CA 2.089 64.172 62.300 -0.361 0.000 1.007 22 V CB -0.819 30.587 31.823 -0.696 0.000 0.638 22 V HN 0.477 nan 8.190 nan 0.000 0.445 23 R N -0.489 119.725 120.500 -0.476 0.000 2.371 23 R HA -0.194 4.146 4.340 -0.000 0.000 0.226 23 R C 1.969 178.058 176.300 -0.353 0.000 1.132 23 R CA 1.095 56.794 56.100 -0.668 0.000 1.027 23 R CB 0.029 29.822 30.300 -0.846 0.000 0.848 23 R HN 0.447 nan 8.270 nan 0.000 0.479 24 E N -0.356 119.722 120.200 -0.203 0.000 2.244 24 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 24 E C 1.488 178.073 176.600 -0.024 0.000 0.939 24 E CA 0.468 56.818 56.400 -0.082 0.000 0.884 24 E CB 0.135 29.787 29.700 -0.081 0.000 0.850 24 E HN 0.402 nan 8.360 nan 0.000 0.481 25 Q N 0.446 120.219 119.800 -0.045 0.000 2.049 25 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 25 Q C 2.038 178.066 176.000 0.047 0.000 0.971 25 Q CA 0.784 56.584 55.803 -0.004 0.000 0.833 25 Q CB 0.026 28.750 28.738 -0.023 0.000 0.896 25 Q HN 0.217 nan 8.270 nan 0.000 0.434 26 L N 0.577 121.837 121.223 0.060 0.000 2.549 26 L HA -0.118 4.222 4.340 -0.000 0.000 0.230 26 L C 1.948 178.983 176.870 0.274 0.000 1.162 26 L CA 0.832 55.783 54.840 0.185 0.000 0.834 26 L CB -0.200 42.023 42.059 0.273 0.000 0.947 26 L HN 0.118 nan 8.230 nan 0.000 0.452 27 K N -0.445 120.082 120.400 0.212 0.000 2.374 27 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 27 K C 1.611 178.285 176.600 0.123 0.000 1.023 27 K CA 0.083 56.498 56.287 0.213 0.000 1.103 27 K CB 0.415 33.036 32.500 0.200 0.000 0.848 27 K HN 0.242 nan 8.250 nan 0.000 0.528 28 K N 0.091 120.550 120.400 0.098 0.000 2.214 28 K HA 0.047 4.367 4.320 -0.000 0.000 0.210 28 K C 1.293 177.936 176.600 0.071 0.000 1.036 28 K CA 0.359 56.688 56.287 0.070 0.000 0.958 28 K CB 0.176 32.708 32.500 0.053 0.000 0.973 28 K HN -0.166 nan 8.250 nan 0.000 0.466 29 K N 1.617 122.066 120.400 0.081 0.000 2.632 29 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 29 K C 1.024 177.685 176.600 0.102 0.000 1.023 29 K CA 0.123 56.463 56.287 0.087 0.000 1.098 29 K CB 0.242 32.799 32.500 0.095 0.000 0.862 29 K HN 0.050 nan 8.250 nan 0.000 0.504 30 L N -0.364 120.911 121.223 0.087 0.000 2.685 30 L HA 0.071 4.411 4.340 -0.000 0.000 0.235 30 L C 1.415 178.307 176.870 0.035 0.000 1.070 30 L CA 0.689 55.563 54.840 0.056 0.000 0.888 30 L CB 0.094 42.182 42.059 0.047 0.000 1.203 30 L HN -0.063 nan 8.230 nan 0.000 0.499 31 V N 0.121 120.065 119.914 0.049 0.000 2.719 31 V HA -0.142 3.978 4.120 -0.000 0.000 0.252 31 V C 2.340 178.453 176.094 0.032 0.000 1.065 31 V CA 1.557 63.880 62.300 0.039 0.000 1.086 31 V CB -0.110 31.740 31.823 0.046 0.000 0.700 31 V HN 0.423 nan 8.190 nan 0.000 0.467 32 E N -0.005 120.218 120.200 0.038 0.000 2.216 32 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 32 E C 1.999 178.610 176.600 0.018 0.000 0.988 32 E CA 0.778 57.194 56.400 0.026 0.000 0.834 32 E CB 0.265 29.983 29.700 0.030 0.000 0.772 32 E HN 0.463 nan 8.360 nan 0.000 0.479 33 V N 1.367 121.305 119.914 0.041 0.000 2.871 33 V HA -0.149 3.971 4.120 -0.000 0.000 0.256 33 V C 2.124 178.223 176.094 0.008 0.000 1.082 33 V CA 0.836 63.166 62.300 0.050 0.000 1.105 33 V CB -0.272 31.664 31.823 0.189 0.000 0.713 33 V HN 0.352 nan 8.190 nan 0.000 0.473 34 L N -0.282 120.944 121.223 0.005 0.000 2.376 34 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 34 L C 2.201 179.064 176.870 -0.012 0.000 1.133 34 L CA 1.219 56.056 54.840 -0.005 0.000 0.816 34 L CB -0.485 41.584 42.059 0.016 0.000 0.933 34 L HN 0.409 nan 8.230 nan 0.000 0.449 35 E N -0.680 119.510 120.200 -0.017 0.000 2.474 35 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 35 E C 0.381 176.960 176.600 -0.035 0.000 1.041 35 E CA 0.102 56.496 56.400 -0.009 0.000 0.874 35 E CB 0.550 30.248 29.700 -0.004 0.000 0.914 35 E HN 0.164 nan 8.360 nan 0.000 0.498 36 S N 1.179 116.819 115.700 -0.099 0.000 2.742 36 S HA 0.102 4.572 4.470 -0.000 0.000 0.159 36 S C -2.871 171.591 174.600 -0.230 0.000 0.676 36 S CA -1.032 57.079 58.200 -0.148 0.000 0.897 36 S CB 0.477 63.623 63.200 -0.090 0.000 1.530 36 S HN -0.088 nan 8.310 nan 0.000 0.465 37 P HA 0.350 nan 4.420 nan 0.000 0.276 37 P C -0.502 176.450 177.300 -0.579 0.000 1.261 37 P CA -0.172 62.660 63.100 -0.448 0.000 0.800 37 P CB 0.403 31.794 31.700 -0.516 0.000 1.066 38 R N 0.889 120.791 120.500 -0.998 0.000 2.555 38 R HA -0.134 4.206 4.340 -0.000 0.000 0.307 38 R C 0.292 176.295 176.300 -0.494 0.000 1.019 38 R CA -0.010 55.573 56.100 -0.862 0.000 0.859 38 R CB -1.469 28.554 30.300 -0.461 0.000 2.370 38 R HN 0.443 nan 8.270 nan 0.000 0.504 39 I N 1.674 121.963 120.570 -0.469 0.000 3.684 39 I HA -0.086 4.084 4.170 -0.000 0.000 0.304 39 I C 1.582 177.601 176.117 -0.163 0.000 1.278 39 I CA 0.536 61.691 61.300 -0.242 0.000 1.272 39 I CB -0.093 37.800 38.000 -0.178 0.000 1.029 39 I HN 0.695 nan 8.210 nan 0.000 0.458 40 E N 1.064 121.157 120.200 -0.177 0.000 4.976 40 E HA -0.355 3.995 4.350 -0.000 0.000 0.222 40 E C 1.534 178.106 176.600 -0.045 0.000 0.944 40 E CA 1.474 57.820 56.400 -0.091 0.000 1.778 40 E CB -1.358 28.297 29.700 -0.075 0.000 1.790 40 E HN 0.528 nan 8.360 nan 0.000 0.404 41 A N -0.247 122.545 122.820 -0.048 0.000 2.225 41 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 41 A C 1.450 179.043 177.584 0.015 0.000 1.164 41 A CA 1.559 53.586 52.037 -0.017 0.000 0.710 41 A CB -0.204 18.785 19.000 -0.019 0.000 0.780 41 A HN 0.396 nan 8.150 nan 0.000 0.473 42 N N -1.320 117.402 118.700 0.037 0.000 2.145 42 N HA 0.054 4.794 4.740 -0.000 0.000 0.219 42 N C 0.175 175.780 175.510 0.158 0.000 1.266 42 N CA -0.113 53.008 53.050 0.118 0.000 0.902 42 N CB 0.261 38.881 38.487 0.222 0.000 1.078 42 N HN 0.479 nan 8.380 nan 0.000 0.513 43 K N 2.042 122.513 120.400 0.120 0.000 2.591 43 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 43 K C 0.810 177.450 176.600 0.068 0.000 0.964 43 K CA -0.075 56.291 56.287 0.132 0.000 1.014 43 K CB 0.555 33.085 32.500 0.050 0.000 0.877 43 K HN -0.078 nan 8.250 nan 0.000 0.502 44 L N 3.035 124.290 121.223 0.052 0.000 2.615 44 L HA 0.195 4.535 4.340 -0.000 0.000 0.155 44 L C 0.971 177.818 176.870 -0.040 0.000 1.194 44 L CA 0.354 55.182 54.840 -0.020 0.000 1.826 44 L CB -0.571 41.478 42.059 -0.016 0.000 2.324 44 L HN 0.816 nan 8.230 nan 0.000 0.520 45 R N -2.156 118.311 120.500 -0.055 0.000 2.532 45 R HA 0.289 4.629 4.340 -0.000 0.000 0.312 45 R C 1.184 177.466 176.300 -0.030 0.000 0.923 45 R CA 0.400 56.471 56.100 -0.048 0.000 1.115 45 R CB 0.659 30.914 30.300 -0.075 0.000 1.703 45 R HN 0.805 nan 8.270 nan 0.000 0.498 46 G N 1.015 109.804 108.800 -0.020 0.000 2.548 46 G HA2 0.191 4.151 3.960 -0.000 0.000 0.221 46 G HA3 0.191 4.151 3.960 -0.000 0.000 0.221 46 G C 0.468 175.372 174.900 0.007 0.000 1.796 46 G CA -0.302 44.797 45.100 -0.002 0.000 0.889 46 G HN -0.118 nan 8.290 nan 0.000 0.599 47 M N 1.281 120.892 119.600 0.018 0.000 2.228 47 M HA 0.088 4.568 4.480 -0.000 0.000 0.303 47 M C -1.240 175.068 176.300 0.015 0.000 1.099 47 M CA -1.004 54.308 55.300 0.020 0.000 1.171 47 M CB 0.717 33.336 32.600 0.032 0.000 1.412 47 M HN -0.004 nan 8.290 nan 0.000 0.447 48 P HA -0.215 nan 4.420 nan 0.000 0.219 48 P C -0.508 176.796 177.300 0.007 0.000 1.158 48 P CA 1.686 64.789 63.100 0.005 0.000 0.895 48 P CB 0.234 31.935 31.700 0.002 0.000 0.792 49 D N -4.038 116.371 120.400 0.014 0.000 3.438 49 D HA 0.236 4.876 4.640 -0.000 0.000 0.170 49 D C 0.909 177.237 176.300 0.048 0.000 1.164 49 D CA 0.360 54.371 54.000 0.019 0.000 1.482 49 D CB -0.424 40.376 40.800 -0.000 0.000 1.147 49 D HN -0.124 nan 8.370 nan 0.000 0.187 50 C N -1.316 118.016 119.300 0.053 0.000 5.885 50 C HA -0.250 4.210 4.460 -0.000 0.000 0.328 50 C C 1.056 176.019 174.990 -0.045 0.000 2.430 50 C CA 0.910 59.942 59.018 0.023 0.000 2.194 50 C CB -2.657 25.097 27.740 0.024 0.000 3.233 50 C HN 0.843 nan 8.230 nan 0.000 0.263 51 Y N 2.190 122.466 120.300 -0.040 0.000 2.353 51 Y HA -0.263 4.287 4.550 -0.000 0.000 0.357 51 Y C -0.102 175.819 175.900 0.035 0.000 0.979 51 Y CA 1.753 59.838 58.100 -0.025 0.000 1.930 51 Y CB -1.397 37.026 38.460 -0.063 0.000 0.989 51 Y HN 1.005 nan 8.280 nan 0.000 0.724 52 K N 0.860 121.177 120.400 -0.138 0.000 2.556 52 K HA 0.844 5.164 4.320 -0.000 0.000 0.289 52 K C -1.879 174.716 176.600 -0.008 0.000 1.040 52 K CA -0.600 55.609 56.287 -0.130 0.000 0.894 52 K CB 2.006 34.549 32.500 0.072 0.000 1.547 52 K HN 0.762 nan 8.250 nan 0.000 0.417 53 I N 1.334 121.930 120.570 0.043 0.000 2.529 53 I HA 0.308 4.477 4.170 -0.000 0.000 0.284 53 I C -1.184 175.003 176.117 0.117 0.000 1.088 53 I CA -0.770 60.595 61.300 0.108 0.000 1.062 53 I CB 2.145 40.203 38.000 0.097 0.000 1.218 53 I HN 0.519 nan 8.210 nan 0.000 0.442 54 K N 6.678 127.149 120.400 0.119 0.000 2.156 54 K HA 0.789 5.109 4.320 -0.000 0.000 0.250 54 K C -1.111 175.551 176.600 0.102 0.000 0.955 54 K CA -0.786 55.568 56.287 0.112 0.000 0.855 54 K CB 2.473 35.036 32.500 0.105 0.000 1.101 54 K HN 0.446 nan 8.250 nan 0.000 0.434 55 L N 3.110 124.397 121.223 0.106 0.000 2.427 55 L HA 0.378 4.718 4.340 -0.000 0.000 0.264 55 L C 1.181 178.104 176.870 0.088 0.000 0.989 55 L CA -0.687 54.213 54.840 0.099 0.000 0.865 55 L CB 1.440 43.576 42.059 0.128 0.000 1.209 55 L HN 0.713 nan 8.230 nan 0.000 0.430 56 R N 1.225 121.765 120.500 0.067 0.000 2.205 56 R HA -0.231 4.109 4.340 -0.000 0.000 0.221 56 R C 2.036 178.368 176.300 0.053 0.000 1.101 56 R CA 2.580 58.712 56.100 0.054 0.000 0.869 56 R CB -0.339 29.987 30.300 0.042 0.000 0.815 56 R HN 0.655 nan 8.270 nan 0.000 0.434 57 S N -0.461 115.268 115.700 0.049 0.000 2.359 57 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 57 S C 2.127 176.769 174.600 0.070 0.000 1.035 57 S CA 1.815 60.043 58.200 0.047 0.000 1.018 57 S CB -0.450 62.772 63.200 0.036 0.000 0.876 57 S HN 0.550 nan 8.310 nan 0.000 0.448 58 S N -0.121 115.638 115.700 0.098 0.000 2.400 58 S HA 0.015 4.484 4.470 -0.000 0.000 0.232 58 S C 1.467 176.217 174.600 0.250 0.000 1.025 58 S CA 1.673 59.987 58.200 0.189 0.000 0.993 58 S CB -0.982 62.324 63.200 0.176 0.000 0.808 58 S HN 1.278 nan 8.310 nan 0.000 0.478 59 G N -0.519 108.359 108.800 0.131 0.000 2.168 59 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 59 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 59 G C -0.064 174.788 174.900 -0.081 0.000 0.997 59 G CA 0.741 45.851 45.100 0.016 0.000 0.708 59 G HN 0.558 nan 8.290 nan 0.000 0.520 60 Y N -0.203 120.093 120.300 -0.007 0.000 2.488 60 Y HA 0.833 5.383 4.550 -0.000 0.000 0.325 60 Y C 1.080 176.980 175.900 0.000 0.000 1.204 60 Y CA -0.704 57.387 58.100 -0.014 0.000 1.229 60 Y CB 1.022 39.475 38.460 -0.012 0.000 1.274 60 Y HN 0.165 nan 8.280 nan 0.000 0.493 61 R N 0.899 121.482 120.500 0.139 0.000 2.947 61 R HA 0.751 5.091 4.340 -0.000 0.000 0.253 61 R C -2.083 174.285 176.300 0.112 0.000 1.208 61 R CA -1.301 54.852 56.100 0.088 0.000 1.012 61 R CB 1.404 31.688 30.300 -0.027 0.000 1.267 61 R HN 0.577 nan 8.270 nan 0.000 0.473 62 L N -0.223 121.042 121.223 0.069 0.000 2.795 62 L HA 0.288 4.628 4.340 -0.000 0.000 0.260 62 L C -1.704 175.143 176.870 -0.039 0.000 0.935 62 L CA -0.310 54.558 54.840 0.047 0.000 0.985 62 L CB 2.037 44.145 42.059 0.081 0.000 1.433 62 L HN 0.339 nan 8.230 nan 0.000 0.447 63 V N 5.587 125.478 119.914 -0.038 0.000 2.304 63 V HA 0.207 4.327 4.120 -0.000 0.000 0.262 63 V C -0.277 175.780 176.094 -0.061 0.000 1.061 63 V CA -0.152 62.112 62.300 -0.060 0.000 0.872 63 V CB 0.523 32.356 31.823 0.016 0.000 1.077 63 V HN 0.714 nan 8.190 nan 0.000 0.480 64 Y N 5.146 125.219 120.300 -0.377 0.000 2.650 64 Y HA 0.304 4.854 4.550 -0.000 0.000 0.343 64 Y C 0.835 176.687 175.900 -0.079 0.000 1.078 64 Y CA -0.748 57.187 58.100 -0.276 0.000 1.356 64 Y CB 0.447 38.708 38.460 -0.331 0.000 1.204 64 Y HN 0.655 nan 8.280 nan 0.000 0.508 65 Q N 6.271 126.250 119.800 0.298 0.000 2.359 65 Q HA 0.174 4.514 4.340 -0.000 0.000 0.249 65 Q C -0.687 175.420 176.000 0.180 0.000 1.181 65 Q CA -0.454 55.459 55.803 0.184 0.000 0.897 65 Q CB 0.310 29.171 28.738 0.206 0.000 1.424 65 Q HN 0.618 nan 8.270 nan 0.000 0.478 66 V N 5.386 125.252 119.914 -0.080 0.000 2.901 66 V HA 0.002 4.122 4.120 -0.000 0.000 0.307 66 V C 0.549 176.689 176.094 0.076 0.000 1.084 66 V CA 0.596 62.829 62.300 -0.111 0.000 1.184 66 V CB 0.417 32.105 31.823 -0.226 0.000 0.941 66 V HN 0.679 nan 8.190 nan 0.000 0.493 67 I N 2.694 123.372 120.570 0.180 0.000 2.649 67 I HA 0.235 4.405 4.170 -0.000 0.000 0.275 67 I C 0.529 176.738 176.117 0.154 0.000 1.153 67 I CA -0.266 61.108 61.300 0.124 0.000 1.069 67 I CB 1.312 39.359 38.000 0.078 0.000 1.227 67 I HN 0.621 nan 8.210 nan 0.000 0.505 68 D N 2.861 123.334 120.400 0.122 0.000 2.219 68 D HA -0.173 4.467 4.640 -0.000 0.000 0.205 68 D C 1.704 178.004 176.300 0.001 0.000 0.970 68 D CA 1.174 55.217 54.000 0.071 0.000 0.851 68 D CB 0.561 41.401 40.800 0.066 0.000 0.943 68 D HN 0.588 nan 8.370 nan 0.000 0.488 69 E N 1.722 121.929 120.200 0.012 0.000 2.045 69 E HA -0.207 4.143 4.350 -0.000 0.000 0.212 69 E C 1.204 177.798 176.600 -0.010 0.000 1.039 69 E CA 1.624 58.021 56.400 -0.005 0.000 0.860 69 E CB 0.072 29.765 29.700 -0.011 0.000 0.776 69 E HN 0.096 nan 8.360 nan 0.000 0.467 70 K N -0.966 119.436 120.400 0.004 0.000 2.397 70 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 70 K C -0.068 176.549 176.600 0.028 0.000 1.022 70 K CA 0.547 56.844 56.287 0.017 0.000 1.141 70 K CB 1.028 33.545 32.500 0.028 0.000 0.857 70 K HN 0.051 nan 8.250 nan 0.000 0.514 71 V N 0.301 120.193 119.914 -0.038 0.000 3.191 71 V HA -0.227 3.893 4.120 -0.000 0.000 0.181 71 V C 0.306 176.437 176.094 0.061 0.000 0.444 71 V CA 1.137 63.316 62.300 -0.202 0.000 1.114 71 V CB -2.244 29.457 31.823 -0.204 0.000 1.275 71 V HN 0.343 nan 8.190 nan 0.000 1.153 72 V N 0.438 120.478 119.914 0.210 0.000 2.649 72 V HA 0.487 4.607 4.120 -0.000 0.000 0.292 72 V C 0.501 176.891 176.094 0.493 0.000 1.055 72 V CA 0.196 62.696 62.300 0.333 0.000 1.023 72 V CB 1.887 33.876 31.823 0.277 0.000 0.992 72 V HN 0.240 nan 8.190 nan 0.000 0.480 73 V N 8.295 128.466 119.914 0.429 0.000 2.218 73 V HA 0.301 4.421 4.120 -0.000 0.000 0.261 73 V C -0.117 176.015 176.094 0.065 0.000 1.142 73 V CA -0.315 62.166 62.300 0.303 0.000 0.965 73 V CB 0.005 31.813 31.823 -0.024 0.000 1.190 73 V HN 0.738 nan 8.190 nan 0.000 0.478 74 F N 3.722 123.765 119.950 0.156 0.000 2.438 74 F HA 0.438 4.965 4.527 -0.000 0.000 0.356 74 F C 0.282 175.963 175.800 -0.199 0.000 1.099 74 F CA -0.109 57.874 58.000 -0.028 0.000 1.185 74 F CB 1.318 40.367 39.000 0.082 0.000 1.115 74 F HN 0.172 nan 8.300 nan 0.000 0.526 75 V N 7.613 127.040 119.914 -0.811 0.000 2.357 75 V HA 0.445 4.565 4.120 -0.000 0.000 0.284 75 V C -0.177 175.579 176.094 -0.564 0.000 1.018 75 V CA -0.709 61.078 62.300 -0.855 0.000 0.841 75 V CB 1.158 31.882 31.823 -1.832 0.000 0.991 75 V HN 0.571 nan 8.190 nan 0.000 0.437 76 I N 2.257 122.698 120.570 -0.214 0.000 2.534 76 I HA 0.871 5.041 4.170 -0.000 0.000 0.288 76 I C -0.336 175.781 176.117 0.000 0.000 1.077 76 I CA -0.588 60.676 61.300 -0.060 0.000 1.051 76 I CB 2.031 40.073 38.000 0.071 0.000 1.234 76 I HN 0.738 nan 8.210 nan 0.000 0.425 77 S N 3.786 119.509 115.700 0.038 0.000 3.089 77 S HA -0.023 4.447 4.470 -0.000 0.000 0.857 77 S C -1.147 173.495 174.600 0.070 0.000 1.012 77 S CA 0.154 58.384 58.200 0.051 0.000 1.286 77 S CB -0.313 62.906 63.200 0.031 0.000 0.913 77 S HN 2.135 nan 8.310 nan 0.000 0.247 78 V N 4.615 124.591 119.914 0.102 0.000 2.882 78 V HA 0.854 4.974 4.120 -0.000 0.000 0.295 78 V C 0.180 176.363 176.094 0.147 0.000 1.273 78 V CA 1.115 63.508 62.300 0.156 0.000 0.949 78 V CB 1.428 33.428 31.823 0.293 0.000 1.071 78 V HN 2.695 nan 8.190 nan 0.000 0.432 79 G N 4.825 113.707 108.800 0.138 0.000 2.352 79 G HA2 0.229 4.189 3.960 -0.000 0.000 0.305 79 G HA3 0.229 4.189 3.960 -0.000 0.000 0.305 79 G C -1.141 173.570 174.900 -0.314 0.000 1.537 79 G CA -0.659 44.461 45.100 0.035 0.000 0.959 79 G HN 0.931 nan 8.290 nan 0.000 0.668 80 K N -0.367 119.533 120.400 -0.834 0.000 2.323 80 K HA 0.161 4.481 4.320 -0.000 0.000 0.259 80 K C 1.460 177.832 176.600 -0.379 0.000 0.993 80 K CA 1.283 57.133 56.287 -0.729 0.000 0.866 80 K CB 0.324 32.406 32.500 -0.698 0.000 0.997 80 K HN 0.660 nan 8.250 nan 0.000 0.524 81 R N 0.630 120.957 120.500 -0.289 0.000 2.580 81 R HA 0.156 4.496 4.340 -0.000 0.000 0.161 81 R C 1.075 177.290 176.300 -0.142 0.000 1.659 81 R CA 0.393 56.353 56.100 -0.234 0.000 1.325 81 R CB -0.685 29.476 30.300 -0.231 0.000 1.254 81 R HN 0.863 nan 8.270 nan 0.000 0.474 82 E N -0.506 119.640 120.200 -0.090 0.000 4.340 82 E HA -0.394 3.956 4.350 -0.000 0.000 0.194 82 E C 0.693 177.277 176.600 -0.027 0.000 1.304 82 E CA 2.050 58.419 56.400 -0.051 0.000 2.260 82 E CB -0.965 28.698 29.700 -0.063 0.000 1.882 82 E HN 0.203 nan 8.360 nan 0.000 0.326 83 R N 1.114 121.589 120.500 -0.041 0.000 2.694 83 R HA 0.345 4.685 4.340 -0.000 0.000 0.334 83 R C -1.097 175.191 176.300 -0.020 0.000 1.143 83 R CA 0.746 56.836 56.100 -0.018 0.000 1.073 83 R CB -0.045 30.241 30.300 -0.023 0.000 1.366 83 R HN 0.278 nan 8.270 nan 0.000 0.577 84 S N 1.031 116.709 115.700 -0.036 0.000 4.026 84 S HA -0.156 4.314 4.470 -0.000 0.000 0.305 84 S C 0.755 175.267 174.600 -0.148 0.000 0.787 84 S CA 0.751 58.895 58.200 -0.093 0.000 1.314 84 S CB -0.375 62.949 63.200 0.207 0.000 1.849 84 S HN 0.478 nan 8.310 nan 0.000 0.444 85 E N 1.375 121.423 120.200 -0.254 0.000 2.162 85 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 85 E C 2.280 178.750 176.600 -0.217 0.000 0.953 85 E CA 1.205 57.498 56.400 -0.179 0.000 0.849 85 E CB -0.076 29.538 29.700 -0.143 0.000 0.810 85 E HN 0.715 nan 8.360 nan 0.000 0.470 86 V N -0.250 119.431 119.914 -0.387 0.000 2.828 86 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 86 V C 1.333 177.325 176.094 -0.170 0.000 1.101 86 V CA 1.296 63.411 62.300 -0.308 0.000 1.123 86 V CB -1.206 30.397 31.823 -0.366 0.000 0.704 86 V HN 0.131 nan 8.190 nan 0.000 0.493 87 Y N 0.263 120.562 120.300 -0.001 0.000 2.583 87 Y HA 0.590 5.140 4.550 -0.000 0.000 0.294 87 Y C 1.747 177.650 175.900 0.005 0.000 1.170 87 Y CA -0.285 57.816 58.100 0.002 0.000 1.265 87 Y CB -0.319 38.140 38.460 -0.001 0.000 1.119 87 Y HN 0.263 nan 8.280 nan 0.000 0.522 88 S N -1.007 114.743 115.700 0.084 0.000 4.098 88 S HA -0.006 4.464 4.470 -0.000 0.000 0.193 88 S C 1.327 175.951 174.600 0.040 0.000 1.049 88 S CA -0.290 57.945 58.200 0.058 0.000 1.034 88 S CB 0.189 63.409 63.200 0.034 0.000 1.380 88 S HN 0.314 nan 8.310 nan 0.000 0.629 89 E N 2.008 122.220 120.200 0.019 0.000 2.448 89 E HA -0.067 4.283 4.350 -0.000 0.000 0.203 89 E C 1.532 178.155 176.600 0.037 0.000 1.046 89 E CA 0.821 57.235 56.400 0.023 0.000 0.871 89 E CB -0.121 29.586 29.700 0.011 0.000 0.790 89 E HN 0.446 nan 8.360 nan 0.000 0.545 90 A N 0.552 123.399 122.820 0.045 0.000 1.909 90 A HA 0.010 4.330 4.320 -0.000 0.000 0.210 90 A C 2.193 179.817 177.584 0.068 0.000 1.273 90 A CA 0.163 52.236 52.037 0.061 0.000 0.654 90 A CB -0.548 18.491 19.000 0.066 0.000 0.945 90 A HN 0.173 nan 8.150 nan 0.000 0.471 91 V N 0.901 120.857 119.914 0.069 0.000 2.764 91 V HA -0.230 3.890 4.120 -0.000 0.000 0.261 91 V C 1.611 177.736 176.094 0.051 0.000 1.108 91 V CA 2.297 64.634 62.300 0.062 0.000 1.129 91 V CB -0.795 31.065 31.823 0.061 0.000 0.701 91 V HN 0.551 nan 8.190 nan 0.000 0.495 92 K N 0.106 120.536 120.400 0.050 0.000 2.546 92 K HA 0.164 4.484 4.320 -0.000 0.000 0.198 92 K C -0.004 176.626 176.600 0.050 0.000 1.028 92 K CA -0.018 56.296 56.287 0.044 0.000 1.150 92 K CB 0.144 32.667 32.500 0.039 0.000 0.876 92 K HN 0.214 nan 8.250 nan 0.000 0.508 93 R N 0.355 120.891 120.500 0.061 0.000 2.560 93 R HA 0.217 4.557 4.340 -0.000 0.000 0.267 93 R C -0.173 176.176 176.300 0.083 0.000 1.150 93 R CA -0.282 55.862 56.100 0.073 0.000 0.997 93 R CB 0.964 31.320 30.300 0.093 0.000 1.250 93 R HN 0.084 nan 8.270 nan 0.000 0.433 94 I N 1.974 122.579 120.570 0.058 0.000 3.393 94 I HA 0.137 4.307 4.170 -0.000 0.000 0.250 94 I C 0.708 176.808 176.117 -0.029 0.000 1.122 94 I CA 0.037 61.354 61.300 0.029 0.000 1.484 94 I CB 0.264 38.265 38.000 0.002 0.000 1.468 94 I HN 0.464 nan 8.210 nan 0.000 0.461 95 L N 0.000 121.195 121.223 -0.047 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 95 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502