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 1uug_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.442 175.510 -0.113 0.000 1.280 3 N CA 0.000 52.993 53.050 -0.096 0.000 0.885 3 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 4 L N 3.203 124.319 121.223 -0.178 0.000 2.109 4 L HA -0.194 nan 4.340 nan 0.000 0.207 4 L C 1.200 178.002 176.870 -0.115 0.000 1.086 4 L CA 1.721 56.447 54.840 -0.190 0.000 0.760 4 L CB 0.133 41.974 42.059 -0.363 0.000 0.910 4 L HN 0.486 8.586 8.230 -0.216 0.000 0.437 5 S N -0.032 115.611 115.700 -0.095 0.000 2.400 5 S HA -0.365 nan 4.470 nan 0.000 0.232 5 S C 1.372 175.947 174.600 -0.041 0.000 1.025 5 S CA 4.054 62.220 58.200 -0.056 0.000 0.993 5 S CB -0.655 62.518 63.200 -0.046 0.000 0.808 5 S HN -0.302 8.131 8.310 -0.109 -0.188 0.478 6 D N 1.499 121.873 120.400 -0.043 0.000 2.092 6 D HA -0.247 nan 4.640 nan 0.000 0.193 6 D C 2.134 178.419 176.300 -0.024 0.000 0.994 6 D CA 3.905 57.887 54.000 -0.030 0.000 0.828 6 D CB -0.169 40.613 40.800 -0.029 0.000 0.963 6 D HN -0.431 7.885 8.370 -0.055 0.022 0.450 7 I N -0.816 119.738 120.570 -0.026 0.000 2.264 7 I HA -0.491 nan 4.170 nan 0.000 0.248 7 I C 1.900 178.011 176.117 -0.010 0.000 1.111 7 I CA 3.338 64.629 61.300 -0.014 0.000 1.382 7 I CB -0.154 37.840 38.000 -0.010 0.000 1.060 7 I HN -0.878 7.309 8.210 -0.038 0.000 0.418 8 I N -0.600 119.961 120.570 -0.015 0.000 2.179 8 I HA -0.639 nan 4.170 nan 0.000 0.242 8 I C 1.653 177.763 176.117 -0.012 0.000 1.088 8 I CA 4.457 65.751 61.300 -0.009 0.000 1.357 8 I CB -0.349 37.645 38.000 -0.009 0.000 1.051 8 I HN -0.642 7.543 8.210 -0.024 0.011 0.409 9 E N -0.280 119.911 120.200 -0.015 0.000 2.110 9 E HA -0.396 nan 4.350 nan 0.000 0.193 9 E C 2.586 179.179 176.600 -0.013 0.000 0.988 9 E CA 3.328 59.719 56.400 -0.015 0.000 0.804 9 E CB -0.273 29.418 29.700 -0.016 0.000 0.745 9 E HN -0.315 8.035 8.360 -0.018 0.000 0.458 10 K N -1.177 119.216 120.400 -0.012 0.000 2.211 10 K HA -0.221 nan 4.320 nan 0.000 0.203 10 K C 1.818 178.412 176.600 -0.009 0.000 1.050 10 K CA 2.633 58.914 56.287 -0.009 0.000 0.945 10 K CB -0.017 32.478 32.500 -0.008 0.000 0.732 10 K HN -0.075 8.081 8.250 -0.012 0.087 0.451 11 E N -4.773 115.422 120.200 -0.009 0.000 2.364 11 E HA 0.099 nan 4.350 nan 0.000 0.196 11 E C 1.129 177.722 176.600 -0.012 0.000 0.990 11 E CA 1.209 57.603 56.400 -0.010 0.000 0.886 11 E CB 0.990 30.686 29.700 -0.007 0.000 0.866 11 E HN -0.415 7.805 8.360 -0.009 0.134 0.493 12 T N -9.592 104.954 114.554 -0.013 0.000 2.969 12 T HA 0.338 nan 4.350 nan 0.000 0.258 12 T C 1.136 175.826 174.700 -0.018 0.000 0.962 12 T CA -0.139 61.951 62.100 -0.016 0.000 0.903 12 T CB 2.315 71.172 68.868 -0.018 0.000 1.177 12 T HN 0.073 8.305 8.240 -0.013 0.000 0.511 13 G N 2.796 111.587 108.800 -0.016 0.000 2.336 13 G HA2 -0.394 nan 3.960 nan 0.000 0.233 13 G HA3 -0.394 nan 3.960 nan 0.000 0.233 13 G C -0.684 174.205 174.900 -0.018 0.000 1.053 13 G CA 0.122 45.213 45.100 -0.016 0.000 0.625 13 G HN 0.165 8.329 8.290 -0.015 0.118 0.511 14 K N 1.628 122.015 120.400 -0.021 0.000 2.295 14 K HA -0.072 nan 4.320 nan 0.000 0.270 14 K C -0.770 175.818 176.600 -0.021 0.000 1.011 14 K CA 0.014 56.286 56.287 -0.024 0.000 0.953 14 K CB 0.373 32.853 32.500 -0.033 0.000 0.956 14 K HN -0.577 7.548 8.250 -0.022 0.112 0.477 15 Q N 1.271 121.059 119.800 -0.019 0.000 2.398 15 Q HA 0.116 nan 4.340 nan 0.000 0.251 15 Q C -0.867 175.124 176.000 -0.014 0.000 0.999 15 Q CA -0.384 55.410 55.803 -0.016 0.000 0.874 15 Q CB 0.567 29.297 28.738 -0.013 0.000 1.215 15 Q HN 0.117 8.375 8.270 -0.020 0.000 0.470 16 L N 2.617 123.832 121.223 -0.013 0.000 2.341 16 L HA 0.282 nan 4.340 nan 0.000 0.267 16 L C -0.859 176.011 176.870 0.000 0.000 1.009 16 L CA -0.943 53.894 54.840 -0.006 0.000 0.819 16 L CB 2.276 44.331 42.059 -0.008 0.000 1.323 16 L HN 0.165 8.386 8.230 -0.014 0.000 0.425 17 V N 1.491 121.412 119.914 0.013 0.000 2.407 17 V HA 0.187 nan 4.120 nan 0.000 0.278 17 V C -0.537 175.573 176.094 0.026 0.000 1.037 17 V CA -0.966 61.342 62.300 0.013 0.000 0.900 17 V CB 0.618 32.452 31.823 0.018 0.000 0.983 17 V HN 0.159 8.361 8.190 0.020 0.000 0.459 18 I N 6.026 126.606 120.570 0.016 0.000 2.533 18 I HA -0.239 nan 4.170 nan 0.000 0.284 18 I C -0.012 176.130 176.117 0.041 0.000 1.109 18 I CA 1.292 62.613 61.300 0.035 0.000 1.412 18 I CB 0.050 38.062 38.000 0.021 0.000 1.396 18 I HN 0.487 8.696 8.210 -0.002 0.000 0.543 19 Q N 7.845 127.679 119.800 0.055 0.000 2.373 19 Q HA -0.028 nan 4.340 nan 0.000 0.210 19 Q C -0.405 175.621 176.000 0.043 0.000 0.913 19 Q CA 0.988 56.818 55.803 0.046 0.000 0.911 19 Q CB 1.371 30.138 28.738 0.048 0.000 1.040 19 Q HN 0.638 8.949 8.270 0.067 0.000 0.521 20 E N -2.518 117.715 120.200 0.056 0.000 2.407 20 E HA 0.311 nan 4.350 nan 0.000 0.279 20 E C -2.056 174.582 176.600 0.063 0.000 1.012 20 E CA -1.224 55.205 56.400 0.049 0.000 0.800 20 E CB 2.901 32.620 29.700 0.030 0.000 1.276 20 E HN -0.666 7.735 8.360 0.069 0.000 0.452 21 S N 0.618 116.343 115.700 0.042 0.000 2.779 21 S HA 0.575 nan 4.470 nan 0.000 0.293 21 S C -1.264 173.307 174.600 -0.049 0.000 1.150 21 S CA -0.512 57.678 58.200 -0.017 0.000 1.057 21 S CB 1.111 64.368 63.200 0.095 0.000 1.021 21 S HN 0.339 8.671 8.310 0.038 0.000 0.485 22 I N 5.944 126.462 120.570 -0.087 0.000 2.377 22 I HA 0.214 nan 4.170 nan 0.000 0.293 22 I C -1.386 174.687 176.117 -0.073 0.000 0.987 22 I CA -2.042 59.224 61.300 -0.056 0.000 1.185 22 I CB 1.833 39.812 38.000 -0.035 0.000 1.341 22 I HN 0.539 8.674 8.210 -0.124 0.000 0.455 23 L N 7.907 129.101 121.223 -0.048 0.000 2.305 23 L HA 0.514 nan 4.340 nan 0.000 0.281 23 L C -1.179 175.664 176.870 -0.044 0.000 1.085 23 L CA -0.216 54.595 54.840 -0.048 0.000 0.813 23 L CB 1.223 43.263 42.059 -0.032 0.000 1.157 23 L HN 0.138 8.349 8.230 -0.032 0.000 0.436 24 M N 5.365 124.932 119.600 -0.054 0.000 2.501 24 M HA 0.366 nan 4.480 nan 0.000 0.293 24 M C -1.618 174.643 176.300 -0.065 0.000 1.192 24 M CA -1.039 54.232 55.300 -0.048 0.000 0.886 24 M CB 4.289 36.867 32.600 -0.037 0.000 1.710 24 M HN 0.946 9.195 8.290 -0.067 0.000 0.457 25 L N 0.723 121.913 121.223 -0.055 0.000 2.456 25 L HA 0.289 nan 4.340 nan 0.000 0.257 25 L C -1.023 175.802 176.870 -0.075 0.000 1.162 25 L CA -2.273 52.529 54.840 -0.065 0.000 0.808 25 L CB -1.295 40.737 42.059 -0.046 0.000 1.136 25 L HN 0.023 8.533 8.230 -0.041 -0.304 0.466 26 P HA -0.265 nan 4.420 nan 0.000 0.216 26 P C 1.176 178.448 177.300 -0.047 0.000 1.150 26 P CA 2.876 65.916 63.100 -0.099 0.000 0.843 26 P CB 0.112 31.754 31.700 -0.096 0.000 0.787 27 E N -3.808 116.375 120.200 -0.030 0.000 2.106 27 E HA -0.324 nan 4.350 nan 0.000 0.192 27 E C 1.832 178.432 176.600 0.001 0.000 0.984 27 E CA 3.818 60.213 56.400 -0.009 0.000 0.806 27 E CB -0.972 28.723 29.700 -0.009 0.000 0.750 27 E HN 0.547 8.866 8.360 -0.036 0.019 0.458 28 E N -1.984 118.213 120.200 -0.006 0.000 2.371 28 E HA -0.119 nan 4.350 nan 0.000 0.194 28 E C 1.308 177.917 176.600 0.017 0.000 1.012 28 E CA 1.848 58.250 56.400 0.003 0.000 0.860 28 E CB -0.139 29.559 29.700 -0.003 0.000 0.811 28 E HN -0.528 7.822 8.360 -0.018 0.000 0.502 29 V N 0.115 120.038 119.914 0.015 0.000 2.446 29 V HA -0.151 nan 4.120 nan 0.000 0.244 29 V C 1.437 177.590 176.094 0.098 0.000 1.039 29 V CA 3.623 65.954 62.300 0.052 0.000 1.045 29 V CB -0.223 31.609 31.823 0.014 0.000 0.681 29 V HN -0.528 7.626 8.190 -0.007 0.032 0.459 30 E N 0.335 120.582 120.200 0.079 0.000 2.049 30 E HA -0.481 nan 4.350 nan 0.000 0.198 30 E C 1.799 178.447 176.600 0.079 0.000 1.007 30 E CA 3.887 60.346 56.400 0.099 0.000 0.809 30 E CB -0.200 29.539 29.700 0.064 0.000 0.749 30 E HN 0.036 8.421 8.360 0.041 0.000 0.450 31 E N -3.243 116.989 120.200 0.053 0.000 2.333 31 E HA -0.238 nan 4.350 nan 0.000 0.198 31 E C 1.444 178.070 176.600 0.043 0.000 1.007 31 E CA 2.158 58.583 56.400 0.041 0.000 0.845 31 E CB -0.396 29.322 29.700 0.029 0.000 0.766 31 E HN -0.386 8.001 8.360 0.044 0.000 0.507 32 V N -0.910 119.037 119.914 0.055 0.000 2.492 32 V HA -0.127 nan 4.120 nan 0.000 0.241 32 V C 1.617 177.746 176.094 0.058 0.000 1.041 32 V CA 2.608 64.939 62.300 0.052 0.000 1.057 32 V CB 0.752 32.608 31.823 0.055 0.000 0.711 32 V HN -0.511 7.566 8.190 0.065 0.152 0.468 33 I N -1.886 118.738 120.570 0.089 0.000 2.716 33 I HA -0.024 nan 4.170 nan 0.000 0.259 33 I C 1.135 177.280 176.117 0.047 0.000 1.172 33 I CA 0.436 61.782 61.300 0.076 0.000 1.478 33 I CB -0.050 38.044 38.000 0.156 0.000 1.104 33 I HN 0.046 8.326 8.210 0.116 0.000 0.439 34 G N -0.164 108.676 108.800 0.068 0.000 2.137 34 G HA2 -0.426 nan 3.960 nan 0.000 0.237 34 G HA3 -0.426 nan 3.960 nan 0.000 0.237 34 G C -1.239 173.699 174.900 0.064 0.000 1.002 34 G CA 0.180 45.310 45.100 0.049 0.000 0.702 34 G HN 0.189 8.429 8.290 0.084 0.101 0.515 35 N N -0.737 118.039 118.700 0.126 0.000 2.371 35 N HA 0.066 nan 4.740 nan 0.000 0.280 35 N C -2.512 173.177 175.510 0.298 0.000 1.084 35 N CA -0.367 52.791 53.050 0.181 0.000 0.892 35 N CB 3.201 41.768 38.487 0.134 0.000 1.653 35 N HN -0.753 7.696 8.380 0.161 0.027 0.480 36 K N 3.825 124.359 120.400 0.224 0.000 2.253 36 K HA 0.294 nan 4.320 nan 0.000 0.277 36 K C -1.513 175.159 176.600 0.119 0.000 1.053 36 K CA -3.494 52.879 56.287 0.144 0.000 0.892 36 K CB 1.091 33.633 32.500 0.070 0.000 1.102 36 K HN 0.131 8.489 8.250 0.179 0.000 0.469 37 P HA 0.084 nan 4.420 nan 0.000 0.269 37 P C -0.925 176.260 177.300 -0.192 0.000 1.215 37 P CA -0.249 62.631 63.100 -0.366 0.000 0.780 37 P CB 0.899 32.071 31.700 -0.881 0.000 0.898 38 E N -0.448 119.654 120.200 -0.165 0.000 2.347 38 E HA -0.133 nan 4.350 nan 0.000 0.196 38 E C -0.230 176.301 176.600 -0.114 0.000 1.008 38 E CA 1.297 57.641 56.400 -0.093 0.000 0.852 38 E CB 0.226 29.895 29.700 -0.052 0.000 0.783 38 E HN 0.431 8.671 8.360 -0.200 0.000 0.505 39 S N -2.741 112.854 115.700 -0.176 0.000 2.752 39 S HA 0.218 nan 4.470 nan 0.000 0.284 39 S C -2.055 172.430 174.600 -0.192 0.000 1.189 39 S CA -0.639 57.471 58.200 -0.150 0.000 0.835 39 S CB 1.295 64.422 63.200 -0.123 0.000 1.192 39 S HN -0.723 7.392 8.310 -0.256 0.042 0.506 40 D N 1.620 121.933 120.400 -0.145 0.000 2.419 40 D HA 0.084 nan 4.640 nan 0.000 0.236 40 D C -1.339 174.861 176.300 -0.167 0.000 1.165 40 D CA 1.488 55.405 54.000 -0.138 0.000 0.882 40 D CB 0.333 41.076 40.800 -0.094 0.000 1.201 40 D HN -0.075 8.226 8.370 -0.116 0.000 0.443 41 I N -1.218 119.259 120.570 -0.155 0.000 2.730 41 I HA 0.468 nan 4.170 nan 0.000 0.298 41 I C -1.666 174.396 176.117 -0.091 0.000 1.089 41 I CA -1.069 60.145 61.300 -0.144 0.000 1.041 41 I CB 4.330 42.196 38.000 -0.223 0.000 1.235 41 I HN 0.367 8.498 8.210 -0.132 0.000 0.423 42 L N 4.529 125.708 121.223 -0.072 0.000 2.296 42 L HA 0.576 nan 4.340 nan 0.000 0.286 42 L C -1.251 175.432 176.870 -0.310 0.000 1.023 42 L CA -0.897 53.833 54.840 -0.184 0.000 0.812 42 L CB 1.490 43.450 42.059 -0.164 0.000 1.223 42 L HN 0.606 8.823 8.230 -0.022 0.000 0.421 43 V N 4.498 124.246 119.914 -0.277 0.000 2.318 43 V HA 0.255 nan 4.120 nan 0.000 0.271 43 V C -0.493 175.457 176.094 -0.241 0.000 1.030 43 V CA -1.287 60.908 62.300 -0.174 0.000 0.844 43 V CB -0.825 30.968 31.823 -0.051 0.000 1.015 43 V HN 1.013 8.958 8.190 -0.215 0.116 0.460 44 H N 8.805 127.905 119.070 0.051 0.000 2.652 44 H HA 0.472 nan 4.556 nan 0.000 0.298 44 H C -0.581 174.767 175.328 0.034 0.000 1.076 44 H CA -1.122 54.944 56.048 0.031 0.000 1.360 44 H CB 0.289 30.059 29.762 0.013 0.000 1.421 44 H HN 0.699 8.958 8.280 -0.034 0.000 0.464 45 T N 6.942 121.567 114.554 0.118 0.000 2.823 45 T HA 0.692 nan 4.350 nan 0.000 0.279 45 T C -2.201 172.554 174.700 0.092 0.000 0.998 45 T CA -0.790 61.366 62.100 0.093 0.000 0.994 45 T CB 1.710 70.621 68.868 0.071 0.000 0.960 45 T HN 0.502 8.804 8.240 0.104 0.000 0.448 46 A N 4.915 127.789 122.820 0.090 0.000 2.414 46 A HA 0.810 nan 4.320 nan 0.000 0.306 46 A C -3.016 174.643 177.584 0.125 0.000 1.054 46 A CA -1.376 50.717 52.037 0.093 0.000 0.724 46 A CB 3.704 22.737 19.000 0.055 0.000 1.267 46 A HN 0.680 8.881 8.150 0.084 0.000 0.418 47 Y N 2.423 122.731 120.300 0.013 0.000 2.342 47 Y HA 0.485 nan 4.550 nan 0.000 0.334 47 Y C -1.734 174.171 175.900 0.007 0.000 1.067 47 Y CA -1.469 56.638 58.100 0.010 0.000 1.128 47 Y CB 2.498 40.964 38.460 0.009 0.000 1.200 47 Y HN 0.084 8.498 8.280 0.224 0.000 0.464 48 D N 7.243 127.212 120.400 -0.719 0.000 2.460 48 D HA 0.195 nan 4.640 nan 0.000 0.232 48 D C -0.166 175.678 176.300 -0.760 0.000 1.079 48 D CA -2.148 51.540 54.000 -0.520 0.000 0.864 48 D CB 1.259 41.879 40.800 -0.300 0.000 1.048 48 D HN 0.495 8.347 8.370 -0.863 0.000 0.523 49 E N 6.045 126.002 120.200 -0.405 0.000 2.110 49 E HA -0.301 nan 4.350 nan 0.000 0.193 49 E C 1.030 177.567 176.600 -0.106 0.000 0.988 49 E CA 2.808 59.131 56.400 -0.128 0.000 0.804 49 E CB -0.260 29.488 29.700 0.080 0.000 0.745 49 E HN 0.497 8.727 8.360 -0.217 0.000 0.458 50 S N -1.802 113.833 115.700 -0.108 0.000 2.382 50 S HA -0.172 nan 4.470 nan 0.000 0.228 50 S C 1.262 175.816 174.600 -0.075 0.000 1.027 50 S CA 2.338 60.496 58.200 -0.069 0.000 0.991 50 S CB 0.406 63.571 63.200 -0.058 0.000 0.823 50 S HN -0.186 8.188 8.310 -0.120 -0.136 0.469 51 T N -5.330 109.151 114.554 -0.123 0.000 3.003 51 T HA 0.215 nan 4.350 nan 0.000 0.261 51 T C -0.071 174.566 174.700 -0.105 0.000 1.003 51 T CA -0.994 61.048 62.100 -0.096 0.000 0.917 51 T CB 1.243 70.056 68.868 -0.092 0.000 1.084 51 T HN -0.707 7.424 8.240 -0.182 0.000 0.522 52 D N 2.177 122.462 120.400 -0.191 0.000 2.716 52 D HA -0.399 nan 4.640 nan 0.000 0.239 52 D C -1.767 174.475 176.300 -0.096 0.000 1.125 52 D CA 1.471 55.395 54.000 -0.128 0.000 0.681 52 D CB -1.018 39.812 40.800 0.051 0.000 1.070 52 D HN 0.101 8.306 8.370 -0.275 0.000 0.432 53 E N -3.711 116.342 120.200 -0.244 0.000 2.336 53 E HA 0.582 nan 4.350 nan 0.000 0.267 53 E C -1.498 175.047 176.600 -0.093 0.000 0.906 53 E CA -1.779 54.559 56.400 -0.102 0.000 0.781 53 E CB 4.408 34.055 29.700 -0.089 0.000 1.261 53 E HN -0.780 7.311 8.360 -0.449 0.000 0.436 54 N N 0.461 119.180 118.700 0.031 0.000 2.408 54 N HA 0.641 nan 4.740 nan 0.000 0.280 54 N C -1.615 173.917 175.510 0.036 0.000 1.002 54 N CA -0.291 52.808 53.050 0.081 0.000 0.907 54 N CB 1.929 40.488 38.487 0.120 0.000 1.161 54 N HN 0.111 8.512 8.380 0.036 0.000 0.488 55 V N 4.795 124.728 119.914 0.032 0.000 2.417 55 V HA 0.710 nan 4.120 nan 0.000 0.291 55 V C -1.403 174.721 176.094 0.050 0.000 1.024 55 V CA -0.779 61.536 62.300 0.025 0.000 0.861 55 V CB 1.406 33.231 31.823 0.003 0.000 0.985 55 V HN 0.991 9.207 8.190 0.043 0.000 0.436 56 M N 6.336 125.969 119.600 0.055 0.000 2.321 56 M HA 0.704 nan 4.480 nan 0.000 0.315 56 M C -2.189 174.167 176.300 0.094 0.000 1.052 56 M CA -1.065 54.282 55.300 0.078 0.000 0.936 56 M CB 3.479 36.122 32.600 0.071 0.000 1.639 56 M HN 0.908 9.225 8.290 0.044 0.000 0.433 57 L N 3.917 125.222 121.223 0.138 0.000 2.287 57 L HA 0.772 nan 4.340 nan 0.000 0.287 57 L C -2.505 174.514 176.870 0.248 0.000 1.022 57 L CA -1.347 53.594 54.840 0.168 0.000 0.814 57 L CB 2.179 44.328 42.059 0.148 0.000 1.217 57 L HN 0.723 9.050 8.230 0.162 0.000 0.420 58 L N 7.191 128.556 121.223 0.237 0.000 2.282 58 L HA 0.673 nan 4.340 nan 0.000 0.288 58 L C -1.415 175.649 176.870 0.324 0.000 1.033 58 L CA -1.092 53.908 54.840 0.266 0.000 0.807 58 L CB 0.170 42.439 42.059 0.350 0.000 1.209 58 L HN 1.032 9.387 8.230 0.209 0.000 0.423 59 T N -1.039 113.688 114.554 0.289 0.000 2.888 59 T HA 0.737 nan 4.350 nan 0.000 0.288 59 T C -0.471 174.328 174.700 0.164 0.000 1.063 59 T CA -2.384 59.890 62.100 0.289 0.000 1.010 59 T CB 3.132 72.239 68.868 0.397 0.000 1.214 59 T HN 0.703 9.074 8.240 0.219 0.000 0.533 60 S N 0.457 116.229 115.700 0.120 0.000 2.641 60 S HA 0.247 nan 4.470 nan 0.000 0.261 60 S C -0.288 174.319 174.600 0.011 0.000 1.257 60 S CA -0.147 58.053 58.200 -0.001 0.000 0.983 60 S CB 0.944 64.124 63.200 -0.033 0.000 0.990 60 S HN 0.024 8.428 8.310 0.158 0.000 0.572 61 D N -0.744 119.608 120.400 -0.079 0.000 2.384 61 D HA -0.064 nan 4.640 nan 0.000 0.244 61 D C 0.384 176.467 176.300 -0.362 0.000 1.251 61 D CA -0.879 53.045 54.000 -0.126 0.000 0.961 61 D CB 1.608 42.343 40.800 -0.109 0.000 1.116 61 D HN -0.118 8.195 8.370 -0.096 0.000 0.484 62 A N 1.049 123.585 122.820 -0.473 0.000 2.425 62 A HA 0.049 nan 4.320 nan 0.000 0.242 62 A C -1.005 176.348 177.584 -0.385 0.000 1.077 62 A CA -0.038 51.542 52.037 -0.762 0.000 0.781 62 A CB -0.683 18.093 19.000 -0.374 0.000 1.020 62 A HN 0.327 8.325 8.150 -0.252 0.000 0.494 63 P HA 0.124 nan 4.420 nan 0.000 0.261 63 P C -0.367 176.733 177.300 -0.333 0.000 1.268 63 P CA 0.133 63.021 63.100 -0.353 0.000 0.833 63 P CB 0.873 32.500 31.700 -0.121 0.000 1.231 64 E N -0.498 119.518 120.200 -0.308 0.000 2.017 64 E HA -0.240 nan 4.350 nan 0.000 0.193 64 E C 0.027 176.617 176.600 -0.015 0.000 0.997 64 E CA 1.065 57.388 56.400 -0.129 0.000 0.804 64 E CB 0.420 30.063 29.700 -0.095 0.000 0.757 64 E HN -0.279 7.805 8.360 -0.320 0.084 0.448 65 Y N -6.420 113.904 120.300 0.040 0.000 3.721 65 Y HA -0.413 nan 4.550 nan 0.000 0.218 65 Y C -0.867 175.070 175.900 0.063 0.000 1.188 65 Y CA 0.465 58.602 58.100 0.062 0.000 1.607 65 Y CB -2.368 36.116 38.460 0.039 0.000 1.496 65 Y HN -0.547 7.542 8.280 -0.318 0.000 0.626 66 K N 1.087 121.584 120.400 0.162 0.000 2.416 66 K HA 0.187 nan 4.320 nan 0.000 0.283 66 K C -1.779 174.929 176.600 0.181 0.000 1.037 66 K CA -1.831 54.540 56.287 0.140 0.000 0.995 66 K CB 0.721 33.280 32.500 0.099 0.000 0.938 66 K HN -0.386 7.904 8.250 0.100 0.020 0.475 67 P HA 0.006 nan 4.420 nan 0.000 0.268 67 P C -1.812 175.647 177.300 0.264 0.000 1.205 67 P CA 0.724 63.938 63.100 0.191 0.000 0.771 67 P CB 0.371 32.142 31.700 0.118 0.000 0.858 68 W N 4.975 126.309 121.300 0.057 0.000 3.520 68 W HA 0.153 nan 4.660 nan 0.000 0.223 68 W C -2.000 174.539 176.519 0.034 0.000 1.110 68 W CA -0.191 57.179 57.345 0.041 0.000 1.552 68 W CB 2.906 32.391 29.460 0.042 0.000 0.775 68 W HN 0.822 9.214 8.180 0.353 0.000 0.794 69 A N -3.749 119.124 122.820 0.088 0.000 2.597 69 A HA 0.563 nan 4.320 nan 0.000 0.292 69 A C -3.374 174.227 177.584 0.029 0.000 1.057 69 A CA 0.258 52.242 52.037 -0.089 0.000 0.674 69 A CB 2.824 21.654 19.000 -0.283 0.000 1.278 69 A HN -0.599 7.699 8.150 0.246 0.000 0.416 70 L N 0.977 122.191 121.223 -0.014 0.000 2.362 70 L HA 0.854 nan 4.340 nan 0.000 0.275 70 L C -2.341 174.531 176.870 0.002 0.000 0.998 70 L CA -1.077 53.772 54.840 0.015 0.000 0.820 70 L CB 3.841 45.902 42.059 0.003 0.000 1.270 70 L HN 0.334 8.527 8.230 -0.063 0.000 0.415 71 V N 6.634 126.561 119.914 0.023 0.000 2.588 71 V HA 0.620 nan 4.120 nan 0.000 0.304 71 V C -1.491 174.613 176.094 0.017 0.000 1.042 71 V CA -1.494 60.816 62.300 0.016 0.000 0.877 71 V CB 2.538 34.380 31.823 0.032 0.000 0.996 71 V HN 1.061 9.168 8.190 0.040 0.107 0.425 72 I N 6.250 126.824 120.570 0.006 0.000 2.382 72 I HA 0.527 nan 4.170 nan 0.000 0.286 72 I C -2.024 174.097 176.117 0.006 0.000 1.002 72 I CA -0.909 60.393 61.300 0.003 0.000 1.135 72 I CB 1.740 39.735 38.000 -0.008 0.000 1.288 72 I HN 0.525 8.735 8.210 0.000 0.000 0.448 73 Q N 7.997 127.805 119.800 0.014 0.000 2.316 73 Q HA 0.556 nan 4.340 nan 0.000 0.264 73 Q C -1.429 174.583 176.000 0.019 0.000 0.987 73 Q CA -2.038 53.777 55.803 0.020 0.000 0.852 73 Q CB 3.777 32.534 28.738 0.032 0.000 1.287 73 Q HN 0.614 8.894 8.270 0.017 0.000 0.448 74 D N 5.115 125.525 120.400 0.016 0.000 2.451 74 D HA 0.157 nan 4.640 nan 0.000 0.259 74 D C 1.855 178.175 176.300 0.034 0.000 1.201 74 D CA -1.379 52.631 54.000 0.017 0.000 1.028 74 D CB 0.824 41.629 40.800 0.009 0.000 1.095 74 D HN 0.336 8.715 8.370 0.014 0.000 0.539 75 S N -0.546 115.176 115.700 0.037 0.000 2.402 75 S HA -0.314 nan 4.470 nan 0.000 0.233 75 S C 0.682 175.305 174.600 0.038 0.000 1.030 75 S CA 3.292 61.523 58.200 0.051 0.000 1.003 75 S CB -0.530 62.698 63.200 0.046 0.000 0.813 75 S HN 0.482 8.808 8.310 0.028 0.000 0.477 76 N N -1.423 117.294 118.700 0.027 0.000 2.280 76 N HA 0.058 nan 4.740 nan 0.000 0.192 76 N C 0.059 175.581 175.510 0.020 0.000 1.109 76 N CA 0.105 53.168 53.050 0.022 0.000 0.855 76 N CB 1.023 39.519 38.487 0.016 0.000 0.974 76 N HN -0.615 7.918 8.380 0.024 -0.138 0.482 77 G N -1.006 107.808 108.800 0.023 0.000 2.184 77 G HA2 -0.358 nan 3.960 nan 0.000 0.206 77 G HA3 -0.358 nan 3.960 nan 0.000 0.206 77 G C -0.624 174.287 174.900 0.018 0.000 0.995 77 G CA -0.237 44.876 45.100 0.022 0.000 0.651 77 G HN -0.288 7.947 8.290 0.027 0.072 0.511 78 E N 1.792 122.000 120.200 0.014 0.000 2.324 78 E HA -0.080 nan 4.350 nan 0.000 0.271 78 E C -1.022 175.584 176.600 0.010 0.000 1.028 78 E CA 0.340 56.746 56.400 0.010 0.000 0.890 78 E CB 0.555 30.259 29.700 0.007 0.000 1.004 78 E HN -0.239 8.419 8.360 0.015 -0.289 0.431 79 N N 3.125 121.830 118.700 0.009 0.000 2.430 79 N HA 0.356 nan 4.740 nan 0.000 0.292 79 N C -0.750 174.760 175.510 -0.000 0.000 1.051 79 N CA -0.651 52.404 53.050 0.008 0.000 0.917 79 N CB 1.772 40.266 38.487 0.012 0.000 1.164 79 N HN 0.178 8.563 8.380 0.008 0.000 0.484 80 K N 3.545 123.943 120.400 -0.004 0.000 2.464 80 K HA 0.395 nan 4.320 nan 0.000 0.252 80 K C -1.485 175.104 176.600 -0.018 0.000 1.000 80 K CA -2.002 54.278 56.287 -0.012 0.000 0.951 80 K CB 0.469 32.962 32.500 -0.013 0.000 1.183 80 K HN 0.573 8.717 8.250 -0.001 0.105 0.445 81 I N 3.887 124.441 120.570 -0.027 0.000 2.385 81 I HA 0.402 nan 4.170 nan 0.000 0.294 81 I C -0.755 175.323 176.117 -0.065 0.000 0.988 81 I CA -0.461 60.812 61.300 -0.045 0.000 1.265 81 I CB 1.031 38.999 38.000 -0.052 0.000 1.388 81 I HN 0.466 8.660 8.210 -0.026 0.000 0.480 82 K N 8.025 128.375 120.400 -0.083 0.000 2.541 82 K HA 0.317 nan 4.320 nan 0.000 0.250 82 K C -1.479 175.033 176.600 -0.146 0.000 0.950 82 K CA -0.957 55.273 56.287 -0.094 0.000 0.805 82 K CB 2.936 35.398 32.500 -0.062 0.000 1.166 82 K HN 0.493 8.695 8.250 -0.079 0.000 0.430 83 M N 4.204 123.694 119.600 -0.184 0.000 2.233 83 M HA 0.242 nan 4.480 nan 0.000 0.350 83 M C -0.390 175.807 176.300 -0.171 0.000 1.176 83 M CA -0.950 54.190 55.300 -0.267 0.000 1.150 83 M CB -0.502 31.931 32.600 -0.278 0.000 1.530 83 M HN 0.392 8.591 8.290 -0.152 0.000 0.459 84 L N 0.000 121.122 121.223 -0.168 0.000 2.949 84 L HA 0.000 nan 4.340 nan 0.000 0.249 84 L CA 0.000 54.798 54.840 -0.070 0.000 0.813 84 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 84 L HN 0.000 7.985 8.230 -0.253 0.093 0.502