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 3gsd_1_D DATA FIRST_RESID 16 DATA SEQUENCE SNAIVVLCTA PDEASAQNLA AQVLGEKLAA CVTLLPGATS LYYWEGKLEQ DATA SEQUENCE EYEVQLLFKS NTDHQQALLT YIKQHHPYQT PELLVLPVRD GDKDYLSWLN DATA SEQUENCE ASLL 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.621 174.600 0.035 0.000 1.055 16 S CA 0.000 58.222 58.200 0.036 0.000 1.107 16 S CB 0.000 63.229 63.200 0.048 0.000 0.593 17 N N 0.723 119.443 118.700 0.033 0.000 2.336 17 N HA 0.320 5.060 4.740 0.001 0.000 0.189 17 N C 0.450 175.984 175.510 0.039 0.000 1.113 17 N CA 0.369 53.437 53.050 0.031 0.000 0.858 17 N CB -0.258 38.243 38.487 0.024 0.000 0.970 17 N HN 0.975 nan 8.380 nan 0.000 0.471 18 A N 1.069 123.919 122.820 0.048 0.000 2.351 18 A HA 0.610 4.931 4.320 0.001 0.000 0.257 18 A C 0.370 177.994 177.584 0.067 0.000 1.087 18 A CA -0.602 51.471 52.037 0.061 0.000 0.798 18 A CB 0.063 19.116 19.000 0.088 0.000 1.033 18 A HN 0.502 nan 8.150 nan 0.000 0.488 19 I N -2.065 118.550 120.570 0.075 0.000 3.006 19 I HA 0.732 4.903 4.170 0.001 0.000 0.306 19 I C -1.403 174.774 176.117 0.099 0.000 1.250 19 I CA -1.102 60.244 61.300 0.077 0.000 0.996 19 I CB 2.234 40.273 38.000 0.065 0.000 1.261 19 I HN 0.262 nan 8.210 nan 0.000 0.442 20 V N 4.347 124.320 119.914 0.100 0.000 2.443 20 V HA 0.387 4.508 4.120 0.001 0.000 0.293 20 V C -0.133 176.037 176.094 0.127 0.000 1.021 20 V CA -0.612 61.760 62.300 0.121 0.000 0.848 20 V CB 1.674 33.560 31.823 0.104 0.000 0.998 20 V HN 0.544 nan 8.190 nan 0.000 0.424 21 V N 6.520 126.540 119.914 0.178 0.000 2.383 21 V HA 0.422 4.543 4.120 0.001 0.000 0.275 21 V C 0.096 176.336 176.094 0.243 0.000 1.036 21 V CA -0.447 61.955 62.300 0.170 0.000 0.889 21 V CB 1.464 33.354 31.823 0.111 0.000 0.985 21 V HN 0.617 nan 8.190 nan 0.000 0.459 22 L N 4.712 126.033 121.223 0.165 0.000 2.312 22 L HA 0.626 4.967 4.340 0.001 0.000 0.281 22 L C -0.115 176.862 176.870 0.180 0.000 1.070 22 L CA -0.002 54.938 54.840 0.166 0.000 0.805 22 L CB 1.339 43.461 42.059 0.106 0.000 1.174 22 L HN 0.771 nan 8.230 nan 0.000 0.434 23 C N 2.010 121.450 119.300 0.232 0.000 3.170 23 C HA 0.764 5.225 4.460 0.001 0.000 0.319 23 C C -0.050 175.078 174.990 0.229 0.000 1.260 23 C CA -0.242 58.917 59.018 0.235 0.000 1.374 23 C CB 1.930 29.891 27.740 0.369 0.000 1.739 23 C HN 0.946 nan 8.230 nan 0.000 0.479 24 T N 1.645 116.338 114.554 0.232 0.000 2.924 24 T HA 0.898 5.249 4.350 0.001 0.000 0.291 24 T C -0.490 174.387 174.700 0.296 0.000 1.045 24 T CA -0.199 62.040 62.100 0.231 0.000 1.015 24 T CB 1.785 70.770 68.868 0.196 0.000 1.103 24 T HN 1.829 nan 8.240 nan 0.000 0.496 25 A N 2.175 125.080 122.820 0.142 0.000 2.454 25 A HA 0.824 5.144 4.320 0.001 0.000 0.302 25 A C -2.200 175.367 177.584 -0.029 0.000 1.079 25 A CA -2.052 49.937 52.037 -0.080 0.000 0.731 25 A CB 1.434 20.350 19.000 -0.140 0.000 1.299 25 A HN 0.600 nan 8.150 nan 0.000 0.413 26 P HA 0.004 nan 4.420 nan 0.000 0.223 26 P C -0.309 177.016 177.300 0.042 0.000 1.151 26 P CA 1.604 64.739 63.100 0.058 0.000 0.787 26 P CB -0.119 31.600 31.700 0.033 0.000 0.788 27 D N -3.169 117.218 120.400 -0.021 0.000 2.671 27 D HA 0.099 4.739 4.640 0.001 0.000 0.273 27 D C 0.561 176.840 176.300 -0.035 0.000 1.264 27 D CA -0.805 53.187 54.000 -0.013 0.000 0.788 27 D CB 0.213 41.006 40.800 -0.012 0.000 1.324 27 D HN -0.254 nan 8.370 nan 0.000 0.424 28 E N -0.162 120.020 120.200 -0.030 0.000 2.110 28 E HA -0.129 4.222 4.350 0.001 0.000 0.193 28 E C 1.901 178.477 176.600 -0.040 0.000 0.988 28 E CA 1.348 57.727 56.400 -0.035 0.000 0.804 28 E CB -0.159 29.521 29.700 -0.032 0.000 0.745 28 E HN 0.514 nan 8.360 nan 0.000 0.458 29 A N 1.642 124.439 122.820 -0.039 0.000 1.883 29 A HA -0.240 4.080 4.320 0.001 0.000 0.217 29 A C 2.393 179.948 177.584 -0.048 0.000 1.186 29 A CA 2.207 54.222 52.037 -0.037 0.000 0.624 29 A CB -0.729 18.253 19.000 -0.031 0.000 0.822 29 A HN 0.350 nan 8.150 nan 0.000 0.444 30 S N 0.030 115.686 115.700 -0.073 0.000 2.383 30 S HA 0.099 4.570 4.470 0.001 0.000 0.227 30 S C 2.115 176.652 174.600 -0.104 0.000 1.026 30 S CA 1.271 59.406 58.200 -0.107 0.000 0.981 30 S CB -0.692 62.401 63.200 -0.179 0.000 0.818 30 S HN 0.909 nan 8.310 nan 0.000 0.472 31 A N 1.888 124.654 122.820 -0.091 0.000 1.883 31 A HA -0.152 4.169 4.320 0.001 0.000 0.217 31 A C 2.359 179.920 177.584 -0.038 0.000 1.186 31 A CA 1.702 53.702 52.037 -0.061 0.000 0.624 31 A CB -0.937 18.031 19.000 -0.053 0.000 0.822 31 A HN 0.659 nan 8.150 nan 0.000 0.444 32 Q N -0.426 119.350 119.800 -0.039 0.000 2.084 32 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 32 Q C 1.934 177.929 176.000 -0.009 0.000 0.978 32 Q CA 1.436 57.222 55.803 -0.028 0.000 0.844 32 Q CB -0.228 28.494 28.738 -0.027 0.000 0.898 32 Q HN 0.623 nan 8.270 nan 0.000 0.426 33 N N 0.730 119.426 118.700 -0.008 0.000 2.120 33 N HA -0.153 4.588 4.740 0.001 0.000 0.188 33 N C 1.715 177.252 175.510 0.045 0.000 1.024 33 N CA 0.846 53.903 53.050 0.012 0.000 0.852 33 N CB -0.328 38.161 38.487 0.003 0.000 1.003 33 N HN 0.143 nan 8.380 nan 0.000 0.424 34 L N 1.101 122.358 121.223 0.055 0.000 2.046 34 L HA -0.023 4.317 4.340 0.001 0.000 0.208 34 L C 2.081 179.059 176.870 0.181 0.000 1.077 34 L CA 1.649 56.573 54.840 0.140 0.000 0.747 34 L CB -1.002 41.146 42.059 0.150 0.000 0.896 34 L HN 0.132 nan 8.230 nan 0.000 0.432 35 A N -0.266 122.621 122.820 0.112 0.000 1.883 35 A HA -0.150 4.171 4.320 0.001 0.000 0.217 35 A C 2.485 180.097 177.584 0.047 0.000 1.186 35 A CA 2.162 54.239 52.037 0.068 0.000 0.624 35 A CB -1.348 17.620 19.000 -0.054 0.000 0.822 35 A HN 0.610 nan 8.150 nan 0.000 0.444 36 A N -0.805 122.029 122.820 0.023 0.000 1.883 36 A HA -0.254 4.067 4.320 0.001 0.000 0.217 36 A C 2.151 179.731 177.584 -0.007 0.000 1.186 36 A CA 1.832 53.872 52.037 0.006 0.000 0.624 36 A CB -0.655 18.348 19.000 0.006 0.000 0.822 36 A HN 0.679 nan 8.150 nan 0.000 0.444 37 Q N -0.654 119.156 119.800 0.017 0.000 2.050 37 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 37 Q C 2.196 178.073 176.000 -0.205 0.000 0.980 37 Q CA 1.685 57.478 55.803 -0.018 0.000 0.840 37 Q CB -0.406 28.404 28.738 0.121 0.000 0.898 37 Q HN 0.481 nan 8.270 nan 0.000 0.424 38 V N 1.259 121.083 119.914 -0.150 0.000 2.332 38 V HA -0.277 3.844 4.120 0.001 0.000 0.248 38 V C 2.214 178.192 176.094 -0.194 0.000 1.055 38 V CA 1.652 63.795 62.300 -0.262 0.000 1.038 38 V CB -0.517 31.349 31.823 0.072 0.000 0.651 38 V HN 0.325 nan 8.190 nan 0.000 0.450 39 L N 0.229 121.401 121.223 -0.085 0.000 2.056 39 L HA -0.060 4.280 4.340 0.001 0.000 0.207 39 L C 2.660 179.464 176.870 -0.110 0.000 1.078 39 L CA 1.734 56.525 54.840 -0.081 0.000 0.749 39 L CB -1.153 40.885 42.059 -0.035 0.000 0.901 39 L HN 0.453 nan 8.230 nan 0.000 0.433 40 G N -0.692 108.044 108.800 -0.107 0.000 2.432 40 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 40 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 40 G C 1.424 176.246 174.900 -0.131 0.000 1.135 40 G CA 0.359 45.402 45.100 -0.096 0.000 0.767 40 G HN 0.284 nan 8.290 nan 0.000 0.550 41 E N 0.398 120.468 120.200 -0.217 0.000 2.482 41 E HA 0.016 4.367 4.350 0.001 0.000 0.196 41 E C 0.592 177.078 176.600 -0.190 0.000 1.047 41 E CA 0.138 56.392 56.400 -0.242 0.000 0.869 41 E CB -0.024 29.387 29.700 -0.482 0.000 0.836 41 E HN 0.451 nan 8.360 nan 0.000 0.520 42 K N 0.007 120.297 120.400 -0.184 0.000 3.071 42 K HA -0.183 4.138 4.320 0.001 0.000 0.265 42 K C 0.671 177.130 176.600 -0.235 0.000 1.060 42 K CA 0.172 56.342 56.287 -0.195 0.000 0.767 42 K CB -1.741 30.661 32.500 -0.164 0.000 1.241 42 K HN 0.163 nan 8.250 nan 0.000 0.486 43 L N -0.891 120.205 121.223 -0.213 0.000 2.585 43 L HA 0.257 4.598 4.340 0.001 0.000 0.226 43 L C 0.773 177.559 176.870 -0.140 0.000 1.113 43 L CA 0.251 54.992 54.840 -0.165 0.000 0.876 43 L CB 0.433 42.390 42.059 -0.170 0.000 1.072 43 L HN 0.371 nan 8.230 nan 0.000 0.468 44 A N -1.154 121.586 122.820 -0.134 0.000 2.606 44 A HA 0.752 5.073 4.320 0.001 0.000 0.293 44 A C 0.164 177.659 177.584 -0.148 0.000 1.082 44 A CA 0.130 52.127 52.037 -0.067 0.000 0.685 44 A CB 1.199 20.287 19.000 0.146 0.000 1.284 44 A HN -0.048 nan 8.150 nan 0.000 0.408 45 A N -0.595 122.120 122.820 -0.176 0.000 1.997 45 A HA 0.468 4.789 4.320 0.001 0.000 0.212 45 A C 0.854 178.398 177.584 -0.066 0.000 1.178 45 A CA 1.203 53.046 52.037 -0.323 0.000 0.698 45 A CB -0.492 18.145 19.000 -0.606 0.000 0.842 45 A HN 1.944 nan 8.150 nan 0.000 0.458 46 C N -0.812 118.529 119.300 0.067 0.000 2.985 46 C HA 0.619 5.079 4.460 0.001 0.000 0.332 46 C C -1.649 173.368 174.990 0.046 0.000 1.164 46 C CA -0.604 58.504 59.018 0.149 0.000 1.347 46 C CB 1.045 28.976 27.740 0.319 0.000 1.764 46 C HN 0.292 nan 8.230 nan 0.000 0.489 47 V N 4.944 124.831 119.914 -0.045 0.000 2.444 47 V HA 0.565 4.686 4.120 0.001 0.000 0.294 47 V C 0.143 176.128 176.094 -0.181 0.000 1.022 47 V CA -0.156 61.996 62.300 -0.246 0.000 0.850 47 V CB 1.874 33.438 31.823 -0.430 0.000 0.992 47 V HN 0.936 nan 8.190 nan 0.000 0.426 48 T N 6.309 120.755 114.554 -0.180 0.000 2.771 48 T HA 0.679 5.029 4.350 0.001 0.000 0.281 48 T C -0.593 174.027 174.700 -0.133 0.000 0.982 48 T CA -0.360 61.673 62.100 -0.110 0.000 0.978 48 T CB 1.182 70.018 68.868 -0.052 0.000 0.930 48 T HN 0.230 nan 8.240 nan 0.000 0.447 49 L N 3.879 125.043 121.223 -0.099 0.000 2.307 49 L HA 0.521 4.861 4.340 0.001 0.000 0.284 49 L C -0.281 176.564 176.870 -0.040 0.000 1.023 49 L CA -0.269 54.525 54.840 -0.077 0.000 0.810 49 L CB 1.146 43.162 42.059 -0.072 0.000 1.231 49 L HN 0.548 nan 8.230 nan 0.000 0.423 50 L N 5.894 127.105 121.223 -0.020 0.000 2.387 50 L HA 0.438 4.779 4.340 0.001 0.000 0.259 50 L C -2.150 174.725 176.870 0.009 0.000 1.050 50 L CA -1.531 53.307 54.840 -0.003 0.000 0.922 50 L CB 1.001 43.065 42.059 0.008 0.000 1.280 50 L HN 0.400 nan 8.230 nan 0.000 0.449 51 P HA 0.180 nan 4.420 nan 0.000 0.276 51 P C 0.766 178.074 177.300 0.014 0.000 1.261 51 P CA 0.200 63.303 63.100 0.004 0.000 0.800 51 P CB 1.246 32.937 31.700 -0.016 0.000 1.066 52 G N -0.819 107.992 108.800 0.018 0.000 2.160 52 G HA2 -0.107 3.854 3.960 0.001 0.000 0.251 52 G HA3 -0.107 3.854 3.960 0.001 0.000 0.251 52 G C 0.407 175.376 174.900 0.114 0.000 1.008 52 G CA 0.147 45.260 45.100 0.021 0.000 0.724 52 G HN 0.860 nan 8.290 nan 0.000 0.514 53 A N -0.736 122.162 122.820 0.129 0.000 2.313 53 A HA 0.799 5.120 4.320 0.001 0.000 0.261 53 A C 0.569 178.272 177.584 0.199 0.000 1.090 53 A CA 0.845 52.964 52.037 0.136 0.000 0.807 53 A CB 0.775 19.835 19.000 0.100 0.000 1.055 53 A HN 0.749 nan 8.150 nan 0.000 0.492 54 T N 1.446 116.077 114.554 0.130 0.000 2.812 54 T HA 0.537 4.888 4.350 0.001 0.000 0.282 54 T C -0.389 174.343 174.700 0.053 0.000 0.990 54 T CA -0.154 61.980 62.100 0.057 0.000 0.960 54 T CB 1.112 69.971 68.868 -0.015 0.000 0.948 54 T HN 0.536 nan 8.240 nan 0.000 0.438 55 S N 2.872 118.613 115.700 0.070 0.000 2.472 55 S HA 0.687 5.158 4.470 0.001 0.000 0.303 55 S C -0.856 173.832 174.600 0.147 0.000 1.099 55 S CA -0.688 57.593 58.200 0.134 0.000 1.077 55 S CB 0.716 64.022 63.200 0.176 0.000 1.031 55 S HN 0.399 nan 8.310 nan 0.000 0.487 56 L N 4.057 125.354 121.223 0.124 0.000 2.346 56 L HA 0.751 5.091 4.340 0.001 0.000 0.276 56 L C -0.829 176.117 176.870 0.128 0.000 1.006 56 L CA -0.502 54.326 54.840 -0.020 0.000 0.817 56 L CB 0.939 42.948 42.059 -0.083 0.000 1.272 56 L HN 0.799 nan 8.230 nan 0.000 0.421 57 Y N 0.158 120.402 120.300 -0.094 0.000 2.687 57 Y HA 0.531 5.082 4.550 0.001 0.000 0.338 57 Y C -1.734 174.132 175.900 -0.058 0.000 1.189 57 Y CA -1.605 56.487 58.100 -0.014 0.000 1.097 57 Y CB 0.480 38.968 38.460 0.047 0.000 1.342 57 Y HN 0.329 nan 8.280 nan 0.000 0.461 58 Y N 2.218 122.641 120.300 0.205 0.000 2.304 58 Y HA 0.294 4.845 4.550 0.001 0.000 0.328 58 Y C -0.398 175.729 175.900 0.378 0.000 1.123 58 Y CA -0.215 57.976 58.100 0.152 0.000 1.218 58 Y CB 1.175 39.685 38.460 0.084 0.000 1.207 58 Y HN 0.718 nan 8.280 nan 0.000 0.495 59 W N 5.451 126.865 121.300 0.190 0.000 2.884 59 W HA 0.286 4.947 4.660 0.001 0.000 0.336 59 W C -0.808 175.779 176.519 0.113 0.000 1.038 59 W CA -0.950 56.507 57.345 0.186 0.000 1.247 59 W CB 1.360 30.969 29.460 0.248 0.000 1.351 59 W HN 0.790 nan 8.180 nan 0.000 0.446 60 E N 3.170 123.163 120.200 -0.345 0.000 2.389 60 E HA -0.221 4.129 4.350 0.001 0.000 0.243 60 E C 1.025 177.605 176.600 -0.033 0.000 1.154 60 E CA 1.135 57.400 56.400 -0.226 0.000 0.723 60 E CB -1.266 28.331 29.700 -0.172 0.000 1.261 60 E HN 0.993 nan 8.360 nan 0.000 0.390 61 G N 0.182 108.996 108.800 0.024 0.000 2.179 61 G HA2 -0.400 3.561 3.960 0.001 0.000 0.260 61 G HA3 -0.400 3.561 3.960 0.001 0.000 0.260 61 G C 0.206 175.238 174.900 0.219 0.000 0.977 61 G CA 0.814 45.961 45.100 0.077 0.000 0.641 61 G HN 0.349 nan 8.290 nan 0.000 0.533 62 K N 0.125 120.662 120.400 0.229 0.000 2.221 62 K HA 0.669 4.990 4.320 0.001 0.000 0.258 62 K C -0.161 176.417 176.600 -0.037 0.000 0.944 62 K CA -1.210 55.167 56.287 0.149 0.000 0.823 62 K CB 1.115 33.652 32.500 0.062 0.000 1.113 62 K HN 0.176 nan 8.250 nan 0.000 0.431 63 L N 4.555 125.579 121.223 -0.332 0.000 2.456 63 L HA 0.175 4.515 4.340 0.001 0.000 0.277 63 L C -0.704 175.870 176.870 -0.493 0.000 1.124 63 L CA 0.722 55.075 54.840 -0.812 0.000 0.880 63 L CB 0.247 41.829 42.059 -0.795 0.000 1.192 63 L HN 0.585 nan 8.230 nan 0.000 0.463 64 E N 4.653 124.480 120.200 -0.622 0.000 2.214 64 E HA 0.321 4.672 4.350 0.001 0.000 0.274 64 E C -1.073 175.155 176.600 -0.619 0.000 0.977 64 E CA -0.425 55.608 56.400 -0.613 0.000 0.827 64 E CB 1.768 30.991 29.700 -0.795 0.000 1.130 64 E HN 0.602 nan 8.360 nan 0.000 0.394 65 Q N 2.136 121.701 119.800 -0.392 0.000 2.337 65 Q HA 0.226 4.567 4.340 0.001 0.000 0.264 65 Q C -1.163 174.682 176.000 -0.258 0.000 1.007 65 Q CA -0.418 55.209 55.803 -0.293 0.000 0.727 65 Q CB 0.970 29.562 28.738 -0.243 0.000 1.256 65 Q HN 0.281 nan 8.270 nan 0.000 0.467 66 E N 2.396 122.495 120.200 -0.169 0.000 2.343 66 E HA 0.268 4.619 4.350 0.001 0.000 0.270 66 E C -1.288 175.256 176.600 -0.093 0.000 0.895 66 E CA -0.724 55.604 56.400 -0.119 0.000 0.767 66 E CB 1.315 31.047 29.700 0.054 0.000 1.248 66 E HN 0.490 nan 8.360 nan 0.000 0.440 67 Y N 0.965 121.300 120.300 0.059 0.000 2.359 67 Y HA 0.227 4.778 4.550 0.001 0.000 0.330 67 Y C 1.007 176.954 175.900 0.078 0.000 1.143 67 Y CA 0.495 58.628 58.100 0.056 0.000 1.318 67 Y CB 0.750 39.232 38.460 0.037 0.000 1.234 67 Y HN 0.275 nan 8.280 nan 0.000 0.522 68 E N 0.556 120.902 120.200 0.244 0.000 2.449 68 E HA 0.581 4.931 4.350 0.001 0.000 0.278 68 E C -1.648 175.030 176.600 0.129 0.000 0.992 68 E CA -1.068 55.439 56.400 0.179 0.000 0.807 68 E CB 2.628 32.432 29.700 0.174 0.000 1.350 68 E HN 0.215 nan 8.360 nan 0.000 0.462 69 V N 1.879 121.850 119.914 0.096 0.000 2.417 69 V HA 0.204 4.325 4.120 0.001 0.000 0.291 69 V C -0.414 175.723 176.094 0.071 0.000 1.024 69 V CA -0.635 61.701 62.300 0.060 0.000 0.861 69 V CB 1.415 33.251 31.823 0.021 0.000 0.985 69 V HN 0.533 nan 8.190 nan 0.000 0.436 70 Q N 4.212 124.048 119.800 0.059 0.000 2.296 70 Q HA 0.588 4.929 4.340 0.001 0.000 0.257 70 Q C -1.364 174.656 176.000 0.033 0.000 0.942 70 Q CA 0.019 55.860 55.803 0.064 0.000 0.939 70 Q CB 1.218 29.991 28.738 0.057 0.000 1.198 70 Q HN 0.626 nan 8.270 nan 0.000 0.429 71 L N 4.099 125.352 121.223 0.051 0.000 2.331 71 L HA 0.532 4.872 4.340 0.001 0.000 0.275 71 L C -1.113 175.756 176.870 -0.001 0.000 1.022 71 L CA -0.573 54.244 54.840 -0.038 0.000 0.812 71 L CB 1.543 43.550 42.059 -0.086 0.000 1.257 71 L HN 0.586 nan 8.230 nan 0.000 0.435 72 L N 3.189 124.351 121.223 -0.102 0.000 2.345 72 L HA 0.455 4.795 4.340 0.001 0.000 0.274 72 L C -0.939 175.886 176.870 -0.075 0.000 0.999 72 L CA 0.118 54.959 54.840 0.001 0.000 0.849 72 L CB 0.727 42.798 42.059 0.019 0.000 1.220 72 L HN 0.254 nan 8.230 nan 0.000 0.422 73 F N 2.493 122.475 119.950 0.053 0.000 2.404 73 F HA 0.398 4.926 4.527 0.001 0.000 0.358 73 F C 0.681 176.511 175.800 0.050 0.000 1.120 73 F CA -0.537 57.491 58.000 0.046 0.000 1.144 73 F CB 0.790 39.813 39.000 0.039 0.000 1.133 73 F HN 0.263 nan 8.300 nan 0.000 0.495 74 K N 2.918 123.433 120.400 0.191 0.000 2.264 74 K HA 0.535 4.855 4.320 0.001 0.000 0.277 74 K C -0.182 176.478 176.600 0.100 0.000 1.067 74 K CA -0.301 56.083 56.287 0.162 0.000 0.900 74 K CB 1.628 34.253 32.500 0.208 0.000 1.124 74 K HN 0.608 nan 8.250 nan 0.000 0.469 75 S N 1.998 117.744 115.700 0.078 0.000 2.973 75 S HA 0.455 4.926 4.470 0.001 0.000 0.317 75 S C -1.745 172.867 174.600 0.020 0.000 1.196 75 S CA -0.785 57.421 58.200 0.009 0.000 0.894 75 S CB 0.734 63.953 63.200 0.030 0.000 1.292 75 S HN 0.782 nan 8.310 nan 0.000 0.614 76 N N -0.969 117.752 118.700 0.035 0.000 2.509 76 N HA 0.329 5.070 4.740 0.001 0.000 0.280 76 N C 0.571 176.131 175.510 0.084 0.000 1.306 76 N CA 0.089 53.177 53.050 0.063 0.000 0.782 76 N CB 0.218 38.737 38.487 0.054 0.000 1.493 76 N HN 0.546 nan 8.380 nan 0.000 0.498 77 T N -3.525 111.062 114.554 0.055 0.000 2.803 77 T HA -0.155 4.196 4.350 0.001 0.000 0.269 77 T C 0.677 175.383 174.700 0.009 0.000 1.052 77 T CA 1.450 63.569 62.100 0.032 0.000 1.136 77 T CB -0.507 68.372 68.868 0.019 0.000 0.864 77 T HN 0.451 nan 8.240 nan 0.000 0.467 78 D N 1.158 121.560 120.400 0.003 0.000 2.263 78 D HA -0.052 4.589 4.640 0.001 0.000 0.208 78 D C 1.329 177.459 176.300 -0.283 0.000 0.971 78 D CA 1.111 55.035 54.000 -0.127 0.000 0.867 78 D CB -0.247 40.459 40.800 -0.156 0.000 0.929 78 D HN 0.663 nan 8.370 nan 0.000 0.492 79 H N -0.891 118.159 119.070 -0.032 0.000 2.755 79 H HA 0.181 4.737 4.556 0.001 0.000 0.273 79 H C 1.658 176.968 175.328 -0.030 0.000 1.055 79 H CA -0.132 55.894 56.048 -0.037 0.000 1.191 79 H CB 0.493 30.223 29.762 -0.054 0.000 1.536 79 H HN 0.048 nan 8.280 nan 0.000 0.529 80 Q N 0.932 120.767 119.800 0.058 0.000 2.014 80 Q HA -0.297 4.044 4.340 0.001 0.000 0.207 80 Q C 1.970 177.978 176.000 0.013 0.000 0.993 80 Q CA 1.973 57.795 55.803 0.031 0.000 0.850 80 Q CB 0.179 28.930 28.738 0.021 0.000 0.916 80 Q HN 0.314 nan 8.270 nan 0.000 0.417 81 Q N 0.049 119.850 119.800 0.002 0.000 2.084 81 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 81 Q C 1.814 177.823 176.000 0.016 0.000 0.978 81 Q CA 2.048 57.853 55.803 0.002 0.000 0.844 81 Q CB -0.585 28.149 28.738 -0.006 0.000 0.898 81 Q HN 0.502 nan 8.270 nan 0.000 0.426 82 A N -0.009 122.824 122.820 0.021 0.000 1.933 82 A HA -0.135 4.185 4.320 0.001 0.000 0.218 82 A C 1.996 179.622 177.584 0.070 0.000 1.175 82 A CA 1.462 53.529 52.037 0.049 0.000 0.628 82 A CB -0.807 18.220 19.000 0.045 0.000 0.814 82 A HN 0.462 nan 8.150 nan 0.000 0.444 83 L N -0.076 121.168 121.223 0.035 0.000 1.994 83 L HA -0.101 4.240 4.340 0.001 0.000 0.208 83 L C 2.309 179.165 176.870 -0.023 0.000 1.071 83 L CA 1.746 56.577 54.840 -0.014 0.000 0.745 83 L CB -0.595 41.429 42.059 -0.058 0.000 0.892 83 L HN 0.402 nan 8.230 nan 0.000 0.431 84 L N -1.020 120.186 121.223 -0.029 0.000 2.042 84 L HA -0.254 4.087 4.340 0.001 0.000 0.210 84 L C 2.367 179.241 176.870 0.006 0.000 1.076 84 L CA 1.938 56.757 54.840 -0.035 0.000 0.749 84 L CB -1.185 40.860 42.059 -0.023 0.000 0.893 84 L HN 0.336 nan 8.230 nan 0.000 0.432 85 T N -1.517 113.060 114.554 0.039 0.000 2.777 85 T HA -0.236 4.115 4.350 0.001 0.000 0.266 85 T C 1.690 176.447 174.700 0.095 0.000 1.040 85 T CA 1.294 63.425 62.100 0.051 0.000 1.141 85 T CB -0.362 68.538 68.868 0.053 0.000 0.868 85 T HN 0.292 nan 8.240 nan 0.000 0.444 86 Y N 1.556 121.880 120.300 0.041 0.000 2.097 86 Y HA -0.132 4.419 4.550 0.001 0.000 0.282 86 Y C 2.088 178.099 175.900 0.186 0.000 1.152 86 Y CA 1.191 59.364 58.100 0.122 0.000 1.136 86 Y CB -0.386 38.075 38.460 0.000 0.000 0.975 86 Y HN 0.143 nan 8.280 nan 0.000 0.498 87 I N 0.069 120.770 120.570 0.219 0.000 2.163 87 I HA -0.332 3.839 4.170 0.001 0.000 0.243 87 I C 2.395 178.572 176.117 0.099 0.000 1.085 87 I CA 1.752 63.135 61.300 0.138 0.000 1.347 87 I CB -0.475 37.494 38.000 -0.053 0.000 1.044 87 I HN 0.115 nan 8.210 nan 0.000 0.408 88 K N 1.270 121.687 120.400 0.028 0.000 2.113 88 K HA -0.226 4.095 4.320 0.001 0.000 0.208 88 K C 1.967 178.547 176.600 -0.033 0.000 1.047 88 K CA 1.731 58.013 56.287 -0.008 0.000 0.928 88 K CB -0.179 32.309 32.500 -0.020 0.000 0.716 88 K HN 0.390 nan 8.250 nan 0.000 0.446 89 Q N -1.459 118.285 119.800 -0.094 0.000 2.425 89 Q HA 0.005 4.346 4.340 0.001 0.000 0.204 89 Q C 0.074 175.730 176.000 -0.574 0.000 0.933 89 Q CA 0.581 56.206 55.803 -0.295 0.000 0.939 89 Q CB 0.342 28.867 28.738 -0.354 0.000 1.044 89 Q HN 0.479 nan 8.270 nan 0.000 0.513 90 H N -0.900 118.062 119.070 -0.181 0.000 2.651 90 H HA 0.224 4.781 4.556 0.001 0.000 0.241 90 H C -0.944 174.371 175.328 -0.020 0.000 1.225 90 H CA -0.237 55.719 56.048 -0.153 0.000 0.942 90 H CB 0.331 29.909 29.762 -0.306 0.000 1.996 90 H HN 0.065 nan 8.280 nan 0.000 0.600 91 H N 0.953 120.010 119.070 -0.023 0.000 2.569 91 H HA 0.170 4.727 4.556 0.001 0.000 0.357 91 H C -1.696 173.587 175.328 -0.074 0.000 1.153 91 H CA -2.250 53.777 56.048 -0.036 0.000 1.193 91 H CB 2.545 32.292 29.762 -0.025 0.000 1.602 91 H HN 0.120 nan 8.280 nan 0.000 0.523 92 P HA -0.106 nan 4.420 nan 0.000 0.218 92 P C -0.108 177.262 177.300 0.118 0.000 1.149 92 P CA 1.054 64.080 63.100 -0.124 0.000 0.817 92 P CB 0.186 31.696 31.700 -0.316 0.000 0.785 93 Y N 0.022 120.555 120.300 0.389 0.000 2.301 93 Y HA 0.200 4.751 4.550 0.001 0.000 0.328 93 Y C 2.253 178.190 175.900 0.061 0.000 1.242 93 Y CA -0.981 57.206 58.100 0.145 0.000 1.323 93 Y CB -0.067 38.405 38.460 0.020 0.000 1.266 93 Y HN -0.063 nan 8.280 nan 0.000 0.527 94 Q N 0.296 120.210 119.800 0.190 0.000 2.123 94 Q HA -0.034 4.307 4.340 0.001 0.000 0.199 94 Q C -0.363 175.679 176.000 0.069 0.000 0.966 94 Q CA 1.383 57.250 55.803 0.107 0.000 0.845 94 Q CB 0.224 29.026 28.738 0.108 0.000 0.907 94 Q HN 0.797 nan 8.270 nan 0.000 0.439 95 T N 3.830 118.416 114.554 0.052 0.000 3.401 95 T HA 0.353 4.704 4.350 0.001 0.000 0.341 95 T C -2.617 172.044 174.700 -0.065 0.000 1.674 95 T CA -1.218 60.889 62.100 0.013 0.000 1.600 95 T CB 1.344 70.266 68.868 0.089 0.000 0.974 95 T HN 0.271 nan 8.240 nan 0.000 0.672 96 P HA 0.178 nan 4.420 nan 0.000 0.274 96 P C -0.088 177.124 177.300 -0.147 0.000 1.231 96 P CA -0.433 62.512 63.100 -0.258 0.000 0.790 96 P CB 1.053 32.251 31.700 -0.835 0.000 0.951 97 E N 1.947 122.093 120.200 -0.090 0.000 2.366 97 E HA 0.182 4.533 4.350 0.001 0.000 0.266 97 E C -1.073 175.513 176.600 -0.022 0.000 1.015 97 E CA -0.100 56.278 56.400 -0.037 0.000 0.906 97 E CB -0.025 29.675 29.700 0.000 0.000 0.979 97 E HN 0.382 nan 8.360 nan 0.000 0.443 98 L N 6.484 127.699 121.223 -0.014 0.000 2.568 98 L HA 0.347 4.687 4.340 0.001 0.000 0.262 98 L C -1.167 175.709 176.870 0.009 0.000 0.980 98 L CA -0.335 54.500 54.840 -0.008 0.000 0.882 98 L CB 0.987 43.022 42.059 -0.039 0.000 1.198 98 L HN 0.530 nan 8.230 nan 0.000 0.425 99 L N 3.933 125.175 121.223 0.031 0.000 2.376 99 L HA 0.565 4.906 4.340 0.001 0.000 0.275 99 L C -0.475 176.422 176.870 0.046 0.000 0.987 99 L CA -0.876 53.986 54.840 0.035 0.000 0.828 99 L CB 2.436 44.520 42.059 0.041 0.000 1.249 99 L HN 0.152 nan 8.230 nan 0.000 0.409 100 V N 4.927 124.863 119.914 0.037 0.000 2.385 100 V HA 0.321 4.442 4.120 0.001 0.000 0.269 100 V C 0.267 176.388 176.094 0.045 0.000 1.043 100 V CA -0.343 61.983 62.300 0.043 0.000 0.906 100 V CB 1.213 33.055 31.823 0.032 0.000 0.995 100 V HN 0.504 nan 8.190 nan 0.000 0.467 101 L N 8.249 129.506 121.223 0.055 0.000 2.292 101 L HA 0.480 4.820 4.340 0.001 0.000 0.284 101 L C -1.999 174.902 176.870 0.050 0.000 1.065 101 L CA -1.704 53.166 54.840 0.051 0.000 0.806 101 L CB 1.632 43.724 42.059 0.056 0.000 1.175 101 L HN 0.415 nan 8.230 nan 0.000 0.431 102 P HA 0.150 nan 4.420 nan 0.000 0.274 102 P C -0.875 176.452 177.300 0.046 0.000 1.231 102 P CA -0.316 62.809 63.100 0.042 0.000 0.790 102 P CB 1.587 33.307 31.700 0.033 0.000 0.951 103 V N 3.975 123.919 119.914 0.050 0.000 2.409 103 V HA 0.287 4.407 4.120 0.001 0.000 0.291 103 V C 1.932 178.054 176.094 0.047 0.000 1.020 103 V CA -0.375 61.958 62.300 0.055 0.000 0.848 103 V CB 1.178 33.045 31.823 0.073 0.000 0.990 103 V HN 0.591 nan 8.190 nan 0.000 0.430 104 R N 1.986 122.511 120.500 0.042 0.000 2.075 104 R HA 0.007 4.347 4.340 0.001 0.000 0.232 104 R C 0.376 176.699 176.300 0.038 0.000 1.126 104 R CA 1.538 57.659 56.100 0.035 0.000 0.963 104 R CB 0.324 30.642 30.300 0.030 0.000 0.858 104 R HN 0.879 nan 8.270 nan 0.000 0.435 105 D N -3.281 117.146 120.400 0.045 0.000 2.738 105 D HA 0.434 5.075 4.640 0.001 0.000 0.308 105 D C -1.493 174.845 176.300 0.064 0.000 1.311 105 D CA 0.199 54.228 54.000 0.049 0.000 0.799 105 D CB 1.453 42.276 40.800 0.038 0.000 1.332 105 D HN 0.192 nan 8.370 nan 0.000 0.441 106 G N -0.022 108.822 108.800 0.073 0.000 2.506 106 G HA2 0.422 4.383 3.960 0.001 0.000 0.292 106 G HA3 0.422 4.383 3.960 0.001 0.000 0.292 106 G C -1.611 173.349 174.900 0.100 0.000 1.425 106 G CA -0.624 44.533 45.100 0.096 0.000 0.788 106 G HN 0.542 nan 8.290 nan 0.000 0.490 107 D N -0.196 120.272 120.400 0.114 0.000 2.458 107 D HA 0.177 4.818 4.640 0.001 0.000 0.243 107 D C 1.902 178.286 176.300 0.139 0.000 1.146 107 D CA 0.259 54.325 54.000 0.109 0.000 0.877 107 D CB 0.985 41.848 40.800 0.105 0.000 1.176 107 D HN 0.536 nan 8.370 nan 0.000 0.461 108 K N 2.715 123.174 120.400 0.097 0.000 2.063 108 K HA -0.205 4.116 4.320 0.001 0.000 0.208 108 K C 0.819 177.479 176.600 0.101 0.000 1.048 108 K CA 1.215 57.553 56.287 0.086 0.000 0.928 108 K CB -0.050 32.484 32.500 0.058 0.000 0.713 108 K HN 0.368 nan 8.250 nan 0.000 0.442 109 D N 0.292 120.758 120.400 0.110 0.000 2.117 109 D HA -0.164 4.477 4.640 0.001 0.000 0.198 109 D C 1.884 178.292 176.300 0.179 0.000 0.982 109 D CA 1.073 55.144 54.000 0.118 0.000 0.828 109 D CB -0.387 40.468 40.800 0.092 0.000 0.967 109 D HN 0.288 nan 8.370 nan 0.000 0.464 110 Y N 1.565 121.925 120.300 0.100 0.000 2.145 110 Y HA -0.130 4.421 4.550 0.001 0.000 0.286 110 Y C 2.243 178.278 175.900 0.225 0.000 1.145 110 Y CA 1.221 59.421 58.100 0.166 0.000 1.148 110 Y CB -0.423 38.102 38.460 0.109 0.000 0.981 110 Y HN -0.112 nan 8.280 nan 0.000 0.507 111 L N -0.215 121.091 121.223 0.139 0.000 2.079 111 L HA -0.247 4.094 4.340 0.001 0.000 0.210 111 L C 2.730 179.583 176.870 -0.028 0.000 1.081 111 L CA 1.644 56.501 54.840 0.029 0.000 0.752 111 L CB -0.932 41.177 42.059 0.083 0.000 0.896 111 L HN 0.375 nan 8.230 nan 0.000 0.433 112 S N -0.814 114.902 115.700 0.027 0.000 2.368 112 S HA -0.261 4.210 4.470 0.001 0.000 0.224 112 S C 1.706 176.303 174.600 -0.006 0.000 1.029 112 S CA 0.853 59.062 58.200 0.014 0.000 0.988 112 S CB -0.955 62.274 63.200 0.048 0.000 0.838 112 S HN 0.601 nan 8.310 nan 0.000 0.462 113 W N 2.284 123.494 121.300 -0.151 0.000 2.355 113 W HA 0.028 4.688 4.660 0.001 0.000 0.309 113 W C 2.059 178.435 176.519 -0.238 0.000 1.206 113 W CA 1.142 58.381 57.345 -0.176 0.000 1.284 113 W CB -0.631 28.721 29.460 -0.181 0.000 1.145 113 W HN 0.346 nan 8.180 nan 0.000 0.502 114 L N 1.382 122.299 121.223 -0.511 0.000 2.012 114 L HA -0.297 4.044 4.340 0.001 0.000 0.210 114 L C 2.187 178.743 176.870 -0.524 0.000 1.073 114 L CA 2.295 56.699 54.840 -0.726 0.000 0.748 114 L CB -0.887 40.880 42.059 -0.487 0.000 0.891 114 L HN -0.014 nan 8.230 nan 0.000 0.431 115 N N 0.406 118.921 118.700 -0.308 0.000 2.142 115 N HA -0.144 4.597 4.740 0.001 0.000 0.186 115 N C 1.809 177.184 175.510 -0.226 0.000 1.023 115 N CA 1.537 54.464 53.050 -0.204 0.000 0.852 115 N CB -0.421 38.007 38.487 -0.099 0.000 0.998 115 N HN 0.524 nan 8.380 nan 0.000 0.424 116 A N 0.399 123.071 122.820 -0.246 0.000 2.015 116 A HA -0.011 4.309 4.320 0.001 0.000 0.219 116 A C 2.274 179.687 177.584 -0.284 0.000 1.163 116 A CA 1.204 53.117 52.037 -0.206 0.000 0.646 116 A CB -0.359 18.558 19.000 -0.138 0.000 0.806 116 A HN 0.227 nan 8.150 nan 0.000 0.448 117 S N -0.548 114.860 115.700 -0.487 0.000 2.561 117 S HA 0.213 4.683 4.470 0.001 0.000 0.225 117 S C 0.568 174.928 174.600 -0.401 0.000 0.977 117 S CA 0.063 57.953 58.200 -0.516 0.000 0.926 117 S CB -0.306 62.352 63.200 -0.904 0.000 0.769 117 S HN 0.448 nan 8.310 nan 0.000 0.533 118 L N 1.444 122.430 121.223 -0.395 0.000 2.379 118 L HA 0.395 4.736 4.340 0.001 0.000 0.269 118 L C 0.434 177.144 176.870 -0.267 0.000 1.084 118 L CA -0.914 53.640 54.840 -0.477 0.000 0.802 118 L CB 0.436 42.009 42.059 -0.810 0.000 1.175 118 L HN 0.125 nan 8.230 nan 0.000 0.448 119 L N 0.000 121.094 121.223 -0.214 0.000 2.949 119 L HA 0.000 4.341 4.340 0.001 0.000 0.249 119 L CA 0.000 54.868 54.840 0.046 0.000 0.813 119 L CB 0.000 42.125 42.059 0.111 0.000 0.961 119 L HN 0.000 nan 8.230 nan 0.000 0.502