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 3ah6_1_E DATA FIRST_RESID 9 DATA SEQUENCE TAVVVVLCTA PDEATAQDLA AKVLAEKLAA CATLIPGATS LYYWEGKLEQ DATA SEQUENCE EYEVQMILKT TVSHQQALLE CLKSHHPYQT PELLVLPVTH GDTDYLSWLN DATA SEQUENCE ASL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.711 174.700 0.018 0.000 1.109 9 T CA 0.000 62.106 62.100 0.010 0.000 1.349 9 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 10 A N 1.769 124.600 122.820 0.019 0.000 2.289 10 A HA 0.754 5.074 4.320 0.000 0.000 0.298 10 A C 0.281 177.878 177.584 0.021 0.000 1.208 10 A CA -0.063 51.989 52.037 0.025 0.000 0.845 10 A CB -0.020 18.996 19.000 0.026 0.000 1.125 10 A HN 1.636 nan 8.150 nan 0.000 0.517 11 V N 1.152 121.082 119.914 0.027 0.000 3.074 11 V HA 0.940 5.060 4.120 0.000 0.000 0.314 11 V C -0.160 175.957 176.094 0.038 0.000 1.117 11 V CA -0.308 62.007 62.300 0.024 0.000 1.014 11 V CB 1.264 33.099 31.823 0.021 0.000 1.057 11 V HN 1.599 nan 8.190 nan 0.000 0.438 12 V N -0.344 119.592 119.914 0.037 0.000 3.181 12 V HA 0.903 5.024 4.120 0.000 0.000 0.308 12 V C -0.849 175.273 176.094 0.047 0.000 1.214 12 V CA -0.803 61.522 62.300 0.041 0.000 1.053 12 V CB 1.703 33.547 31.823 0.034 0.000 1.069 12 V HN 0.960 nan 8.190 nan 0.000 0.441 13 V N 1.465 121.407 119.914 0.046 0.000 2.448 13 V HA 0.585 4.705 4.120 0.000 0.000 0.295 13 V C -0.284 175.832 176.094 0.037 0.000 1.025 13 V CA -0.469 61.860 62.300 0.048 0.000 0.859 13 V CB 1.647 33.500 31.823 0.050 0.000 0.988 13 V HN 0.775 nan 8.190 nan 0.000 0.431 14 V N 6.519 126.454 119.914 0.035 0.000 2.398 14 V HA 0.460 4.580 4.120 0.000 0.000 0.286 14 V C -0.107 176.004 176.094 0.028 0.000 1.026 14 V CA -0.500 61.817 62.300 0.029 0.000 0.868 14 V CB 1.666 33.505 31.823 0.026 0.000 0.982 14 V HN 0.613 nan 8.190 nan 0.000 0.443 15 L N 4.811 126.049 121.223 0.024 0.000 2.282 15 L HA 0.636 4.976 4.340 0.000 0.000 0.288 15 L C -0.363 176.519 176.870 0.018 0.000 1.033 15 L CA -0.102 54.752 54.840 0.023 0.000 0.807 15 L CB 1.449 43.520 42.059 0.021 0.000 1.209 15 L HN 0.746 nan 8.230 nan 0.000 0.423 16 C N 2.044 121.358 119.300 0.023 0.000 2.985 16 C HA 0.704 5.164 4.460 0.000 0.000 0.314 16 C C -0.176 174.837 174.990 0.039 0.000 1.215 16 C CA -0.140 58.893 59.018 0.025 0.000 1.414 16 C CB 2.155 29.919 27.740 0.041 0.000 1.842 16 C HN 0.846 nan 8.230 nan 0.000 0.477 17 T N 3.729 118.312 114.554 0.049 0.000 2.807 17 T HA 0.749 5.100 4.350 0.000 0.000 0.279 17 T C -0.204 174.550 174.700 0.091 0.000 0.993 17 T CA -0.147 61.988 62.100 0.060 0.000 0.970 17 T CB 1.493 70.395 68.868 0.058 0.000 0.950 17 T HN 1.103 nan 8.240 nan 0.000 0.441 18 A N 4.325 127.150 122.820 0.008 0.000 2.340 18 A HA 0.766 5.086 4.320 0.000 0.000 0.331 18 A C -1.598 175.916 177.584 -0.116 0.000 1.140 18 A CA -1.901 50.055 52.037 -0.134 0.000 0.801 18 A CB 1.013 19.922 19.000 -0.151 0.000 1.234 18 A HN 0.537 nan 8.150 nan 0.000 0.469 19 P HA -0.053 nan 4.420 nan 0.000 0.221 19 P C -0.170 177.138 177.300 0.012 0.000 1.150 19 P CA 1.435 64.520 63.100 -0.025 0.000 0.800 19 P CB 0.065 31.752 31.700 -0.021 0.000 0.787 20 D N -2.108 118.268 120.400 -0.041 0.000 2.665 20 D HA 0.094 4.735 4.640 0.000 0.000 0.287 20 D C 0.195 176.472 176.300 -0.039 0.000 1.266 20 D CA -0.494 53.496 54.000 -0.017 0.000 0.830 20 D CB 0.834 41.629 40.800 -0.009 0.000 1.356 20 D HN -0.344 nan 8.370 nan 0.000 0.437 21 E N 0.190 120.374 120.200 -0.027 0.000 2.110 21 E HA -0.037 4.313 4.350 0.000 0.000 0.193 21 E C 1.935 178.513 176.600 -0.036 0.000 0.988 21 E CA 2.032 58.414 56.400 -0.030 0.000 0.804 21 E CB -0.350 29.335 29.700 -0.024 0.000 0.745 21 E HN 0.534 nan 8.360 nan 0.000 0.458 22 A N 0.110 122.908 122.820 -0.036 0.000 1.898 22 A HA -0.159 4.161 4.320 0.000 0.000 0.216 22 A C 2.331 179.883 177.584 -0.054 0.000 1.181 22 A CA 1.908 53.924 52.037 -0.036 0.000 0.620 22 A CB -0.851 18.132 19.000 -0.029 0.000 0.819 22 A HN 0.252 nan 8.150 nan 0.000 0.442 23 T N 0.250 114.757 114.554 -0.079 0.000 2.777 23 T HA 0.036 4.386 4.350 0.000 0.000 0.266 23 T C 2.247 176.870 174.700 -0.128 0.000 1.040 23 T CA 1.431 63.456 62.100 -0.126 0.000 1.141 23 T CB -0.437 68.310 68.868 -0.201 0.000 0.868 23 T HN 0.571 nan 8.240 nan 0.000 0.444 24 A N 1.070 123.827 122.820 -0.106 0.000 1.940 24 A HA -0.189 4.131 4.320 0.000 0.000 0.219 24 A C 2.247 179.800 177.584 -0.052 0.000 1.176 24 A CA 1.908 53.898 52.037 -0.078 0.000 0.631 24 A CB -0.667 18.302 19.000 -0.052 0.000 0.814 24 A HN 0.553 nan 8.150 nan 0.000 0.446 25 Q N -0.591 119.182 119.800 -0.045 0.000 2.049 25 Q HA -0.163 4.178 4.340 0.000 0.000 0.198 25 Q C 1.358 177.339 176.000 -0.032 0.000 0.971 25 Q CA 1.484 57.269 55.803 -0.031 0.000 0.833 25 Q CB -0.073 28.650 28.738 -0.025 0.000 0.896 25 Q HN 0.620 nan 8.270 nan 0.000 0.434 26 D N 0.487 120.865 120.400 -0.037 0.000 2.117 26 D HA -0.166 4.474 4.640 0.000 0.000 0.197 26 D C 1.935 178.212 176.300 -0.039 0.000 0.987 26 D CA 0.694 54.676 54.000 -0.031 0.000 0.829 26 D CB -0.114 40.672 40.800 -0.024 0.000 0.961 26 D HN 0.205 nan 8.370 nan 0.000 0.460 27 L N 1.155 122.347 121.223 -0.050 0.000 2.042 27 L HA -0.136 4.204 4.340 0.000 0.000 0.210 27 L C 2.229 179.072 176.870 -0.045 0.000 1.076 27 L CA 1.690 56.500 54.840 -0.051 0.000 0.749 27 L CB -0.816 41.201 42.059 -0.070 0.000 0.893 27 L HN -0.043 nan 8.230 nan 0.000 0.432 28 A N -0.902 121.897 122.820 -0.034 0.000 1.855 28 A HA -0.050 4.270 4.320 0.000 0.000 0.215 28 A C 2.454 180.020 177.584 -0.030 0.000 1.191 28 A CA 1.705 53.728 52.037 -0.023 0.000 0.613 28 A CB -1.236 17.758 19.000 -0.011 0.000 0.829 28 A HN 0.508 nan 8.150 nan 0.000 0.442 29 A N 0.922 123.725 122.820 -0.029 0.000 1.927 29 A HA -0.275 4.045 4.320 0.000 0.000 0.220 29 A C 2.107 179.663 177.584 -0.046 0.000 1.185 29 A CA 2.588 54.608 52.037 -0.029 0.000 0.639 29 A CB -0.592 18.394 19.000 -0.023 0.000 0.820 29 A HN 0.755 nan 8.150 nan 0.000 0.451 30 K N 0.074 120.433 120.400 -0.069 0.000 2.062 30 K HA -0.047 4.273 4.320 0.000 0.000 0.205 30 K C 1.629 178.158 176.600 -0.117 0.000 1.051 30 K CA 1.648 57.870 56.287 -0.110 0.000 0.941 30 K CB -0.852 31.539 32.500 -0.181 0.000 0.719 30 K HN 0.471 nan 8.250 nan 0.000 0.440 31 V N -0.812 119.040 119.914 -0.102 0.000 2.626 31 V HA -0.119 4.001 4.120 0.000 0.000 0.252 31 V C 2.001 178.057 176.094 -0.063 0.000 1.067 31 V CA 0.894 63.147 62.300 -0.079 0.000 1.081 31 V CB -0.580 31.212 31.823 -0.051 0.000 0.686 31 V HN 0.157 nan 8.190 nan 0.000 0.468 32 L N 1.060 122.250 121.223 -0.056 0.000 2.072 32 L HA 0.211 4.551 4.340 0.000 0.000 0.205 32 L C 2.816 179.653 176.870 -0.056 0.000 1.079 32 L CA 2.056 56.865 54.840 -0.052 0.000 0.752 32 L CB -1.564 40.478 42.059 -0.030 0.000 0.906 32 L HN 0.408 nan 8.230 nan 0.000 0.436 33 A N -1.203 121.586 122.820 -0.051 0.000 1.929 33 A HA -0.108 4.212 4.320 0.000 0.000 0.216 33 A C 1.952 179.508 177.584 -0.047 0.000 1.176 33 A CA 0.969 52.980 52.037 -0.045 0.000 0.628 33 A CB -0.284 18.692 19.000 -0.041 0.000 0.816 33 A HN 0.356 nan 8.150 nan 0.000 0.444 34 E N 0.140 120.307 120.200 -0.055 0.000 2.511 34 E HA -0.040 4.310 4.350 0.000 0.000 0.196 34 E C -0.280 176.302 176.600 -0.029 0.000 1.066 34 E CA 0.375 56.750 56.400 -0.042 0.000 0.871 34 E CB -0.229 29.438 29.700 -0.054 0.000 0.863 34 E HN 0.627 nan 8.360 nan 0.000 0.520 35 K N -0.019 120.348 120.400 -0.054 0.000 3.071 35 K HA -0.192 4.128 4.320 0.000 0.000 0.265 35 K C 0.732 177.279 176.600 -0.088 0.000 1.060 35 K CA 0.344 56.577 56.287 -0.090 0.000 0.767 35 K CB -1.969 30.485 32.500 -0.077 0.000 1.241 35 K HN 0.192 nan 8.250 nan 0.000 0.486 36 L N -0.965 120.228 121.223 -0.050 0.000 2.556 36 L HA 0.245 4.585 4.340 0.000 0.000 0.226 36 L C 0.874 177.707 176.870 -0.062 0.000 1.089 36 L CA 0.314 55.160 54.840 0.010 0.000 0.864 36 L CB 0.461 42.540 42.059 0.034 0.000 1.067 36 L HN 0.356 nan 8.230 nan 0.000 0.477 37 A N -0.842 121.916 122.820 -0.103 0.000 2.498 37 A HA 0.756 5.076 4.320 0.000 0.000 0.298 37 A C 0.238 177.729 177.584 -0.155 0.000 1.075 37 A CA 0.113 52.087 52.037 -0.104 0.000 0.714 37 A CB 1.516 20.489 19.000 -0.045 0.000 1.299 37 A HN 0.008 nan 8.150 nan 0.000 0.407 38 A N -0.244 122.464 122.820 -0.186 0.000 2.063 38 A HA 0.483 4.803 4.320 0.000 0.000 0.211 38 A C 0.786 178.318 177.584 -0.087 0.000 1.177 38 A CA 1.047 52.909 52.037 -0.292 0.000 0.759 38 A CB -0.510 18.170 19.000 -0.534 0.000 0.857 38 A HN 2.002 nan 8.150 nan 0.000 0.468 39 C N -1.867 117.456 119.300 0.039 0.000 3.241 39 C HA 0.707 5.167 4.460 0.000 0.000 0.348 39 C C -1.220 173.830 174.990 0.100 0.000 1.180 39 C CA 0.050 59.163 59.018 0.159 0.000 1.273 39 C CB 0.877 28.827 27.740 0.350 0.000 1.620 39 C HN 1.080 nan 8.230 nan 0.000 0.510 40 A N 3.257 126.129 122.820 0.086 0.000 2.408 40 A HA 0.804 5.125 4.320 0.000 0.000 0.295 40 A C -0.498 177.116 177.584 0.051 0.000 1.040 40 A CA -0.191 51.879 52.037 0.056 0.000 0.707 40 A CB 1.506 20.524 19.000 0.031 0.000 1.235 40 A HN 0.932 nan 8.150 nan 0.000 0.418 41 T N 3.283 117.863 114.554 0.045 0.000 2.779 41 T HA 0.562 4.912 4.350 0.000 0.000 0.280 41 T C -0.372 174.340 174.700 0.021 0.000 0.987 41 T CA -0.140 61.979 62.100 0.032 0.000 0.966 41 T CB 0.455 69.341 68.868 0.030 0.000 0.933 41 T HN 0.462 nan 8.240 nan 0.000 0.442 42 L N 4.363 125.594 121.223 0.012 0.000 2.296 42 L HA 0.586 4.927 4.340 0.000 0.000 0.286 42 L C -0.293 176.580 176.870 0.004 0.000 1.023 42 L CA -0.775 54.069 54.840 0.007 0.000 0.812 42 L CB 1.177 43.236 42.059 -0.000 0.000 1.223 42 L HN 0.533 nan 8.230 nan 0.000 0.421 43 I N 4.838 125.412 120.570 0.007 0.000 2.388 43 I HA 0.307 4.477 4.170 0.000 0.000 0.281 43 I C -2.148 173.972 176.117 0.005 0.000 1.046 43 I CA -1.775 59.528 61.300 0.005 0.000 1.187 43 I CB 1.332 39.338 38.000 0.010 0.000 1.351 43 I HN 0.328 nan 8.210 nan 0.000 0.472 44 P HA 0.163 nan 4.420 nan 0.000 0.275 44 P C 0.890 178.186 177.300 -0.007 0.000 1.270 44 P CA 0.135 63.231 63.100 -0.007 0.000 0.791 44 P CB 0.569 32.258 31.700 -0.018 0.000 1.089 45 G N -1.656 107.133 108.800 -0.018 0.000 2.187 45 G HA2 -0.131 3.829 3.960 0.000 0.000 0.261 45 G HA3 -0.131 3.829 3.960 0.000 0.000 0.261 45 G C 0.425 175.334 174.900 0.015 0.000 1.000 45 G CA 0.179 45.262 45.100 -0.028 0.000 0.718 45 G HN 0.800 nan 8.290 nan 0.000 0.519 46 A N -0.737 122.111 122.820 0.047 0.000 2.304 46 A HA 0.812 5.132 4.320 0.000 0.000 0.271 46 A C 0.522 178.184 177.584 0.130 0.000 1.091 46 A CA 0.750 52.831 52.037 0.072 0.000 0.812 46 A CB 0.839 19.877 19.000 0.063 0.000 1.056 46 A HN 0.763 nan 8.150 nan 0.000 0.489 47 T N 1.571 116.199 114.554 0.124 0.000 2.812 47 T HA 0.516 4.866 4.350 0.000 0.000 0.282 47 T C -0.391 174.374 174.700 0.109 0.000 0.990 47 T CA -0.230 61.958 62.100 0.147 0.000 0.960 47 T CB 1.212 70.160 68.868 0.132 0.000 0.948 47 T HN 0.500 nan 8.240 nan 0.000 0.438 48 S N 3.101 118.877 115.700 0.126 0.000 2.451 48 S HA 0.621 5.092 4.470 0.000 0.000 0.301 48 S C -0.494 174.214 174.600 0.181 0.000 1.116 48 S CA -0.734 57.566 58.200 0.165 0.000 1.093 48 S CB 0.503 63.825 63.200 0.202 0.000 1.017 48 S HN 0.470 nan 8.310 nan 0.000 0.482 49 L N 4.674 125.987 121.223 0.150 0.000 2.341 49 L HA 0.743 5.083 4.340 0.000 0.000 0.278 49 L C -0.920 176.028 176.870 0.129 0.000 1.005 49 L CA -0.847 54.002 54.840 0.015 0.000 0.818 49 L CB 1.060 43.090 42.059 -0.049 0.000 1.259 49 L HN 0.844 nan 8.230 nan 0.000 0.418 50 Y N 0.757 120.985 120.300 -0.119 0.000 2.702 50 Y HA 0.431 4.981 4.550 0.001 0.000 0.336 50 Y C -1.751 174.083 175.900 -0.109 0.000 1.203 50 Y CA -1.521 56.531 58.100 -0.081 0.000 1.072 50 Y CB 0.610 39.084 38.460 0.024 0.000 1.327 50 Y HN 0.233 nan 8.280 nan 0.000 0.456 51 Y N 2.586 122.997 120.300 0.186 0.000 2.393 51 Y HA 0.169 4.719 4.550 0.000 0.000 0.338 51 Y C -0.395 175.677 175.900 0.286 0.000 1.029 51 Y CA -0.390 57.785 58.100 0.125 0.000 1.239 51 Y CB 0.779 39.294 38.460 0.092 0.000 1.170 51 Y HN 0.690 nan 8.280 nan 0.000 0.515 52 W N 6.216 127.568 121.300 0.087 0.000 2.411 52 W HA 0.322 4.982 4.660 0.000 0.000 0.317 52 W C -0.648 175.913 176.519 0.071 0.000 1.030 52 W CA -0.997 56.403 57.345 0.092 0.000 1.239 52 W CB 0.974 30.438 29.460 0.006 0.000 1.304 52 W HN 0.736 nan 8.180 nan 0.000 0.437 53 E N 3.619 123.581 120.200 -0.397 0.000 2.240 53 E HA -0.227 4.123 4.350 0.000 0.000 0.194 53 E C 1.011 177.553 176.600 -0.095 0.000 1.385 53 E CA 0.842 57.045 56.400 -0.328 0.000 0.686 53 E CB -1.319 28.149 29.700 -0.386 0.000 1.125 53 E HN 0.992 nan 8.360 nan 0.000 0.359 54 G N 0.259 109.035 108.800 -0.040 0.000 2.228 54 G HA2 -0.397 3.564 3.960 0.000 0.000 0.270 54 G HA3 -0.397 3.564 3.960 0.000 0.000 0.270 54 G C 0.246 175.223 174.900 0.127 0.000 0.976 54 G CA 1.242 46.328 45.100 -0.023 0.000 0.636 54 G HN 0.332 nan 8.290 nan 0.000 0.542 55 K N -0.476 120.070 120.400 0.243 0.000 2.371 55 K HA 0.568 4.889 4.320 0.000 0.000 0.251 55 K C -0.307 176.410 176.600 0.195 0.000 0.934 55 K CA -1.209 55.253 56.287 0.293 0.000 0.798 55 K CB 2.332 34.904 32.500 0.119 0.000 1.204 55 K HN 0.143 nan 8.250 nan 0.000 0.427 56 L N 3.368 124.561 121.223 -0.050 0.000 2.654 56 L HA -0.013 4.327 4.340 0.000 0.000 0.271 56 L C -0.279 176.401 176.870 -0.317 0.000 1.169 56 L CA 1.144 55.686 54.840 -0.495 0.000 0.947 56 L CB -0.053 41.727 42.059 -0.466 0.000 1.232 56 L HN 0.459 nan 8.230 nan 0.000 0.486 57 E N 4.280 124.210 120.200 -0.451 0.000 2.222 57 E HA 0.356 4.706 4.350 0.000 0.000 0.267 57 E C -1.209 175.085 176.600 -0.509 0.000 0.963 57 E CA -0.572 55.551 56.400 -0.461 0.000 0.837 57 E CB 1.801 31.166 29.700 -0.559 0.000 1.183 57 E HN 0.649 nan 8.360 nan 0.000 0.403 58 Q N 1.680 121.265 119.800 -0.359 0.000 2.290 58 Q HA 0.350 4.690 4.340 0.000 0.000 0.269 58 Q C -1.398 174.441 176.000 -0.269 0.000 1.016 58 Q CA -0.476 55.170 55.803 -0.261 0.000 0.754 58 Q CB 1.486 30.103 28.738 -0.203 0.000 1.247 58 Q HN 0.321 nan 8.270 nan 0.000 0.451 59 E N 2.129 122.244 120.200 -0.142 0.000 2.256 59 E HA 0.371 4.721 4.350 0.000 0.000 0.267 59 E C -1.782 174.807 176.600 -0.017 0.000 0.892 59 E CA -0.539 55.787 56.400 -0.123 0.000 0.775 59 E CB 1.066 30.811 29.700 0.074 0.000 1.207 59 E HN 0.436 nan 8.360 nan 0.000 0.420 60 Y N 1.789 122.119 120.300 0.050 0.000 2.365 60 Y HA 0.420 4.971 4.550 0.000 0.000 0.340 60 Y C 0.164 176.095 175.900 0.052 0.000 1.016 60 Y CA -0.343 57.781 58.100 0.041 0.000 1.196 60 Y CB 0.831 39.305 38.460 0.024 0.000 1.167 60 Y HN 0.391 nan 8.280 nan 0.000 0.509 61 E N 0.865 121.190 120.200 0.208 0.000 2.433 61 E HA 0.563 4.913 4.350 0.000 0.000 0.278 61 E C -1.613 175.032 176.600 0.076 0.000 0.976 61 E CA -1.140 55.336 56.400 0.126 0.000 0.793 61 E CB 2.580 32.355 29.700 0.125 0.000 1.311 61 E HN 0.185 nan 8.360 nan 0.000 0.460 62 V N 2.162 122.101 119.914 0.041 0.000 2.350 62 V HA 0.161 4.281 4.120 0.000 0.000 0.276 62 V C -0.220 175.888 176.094 0.024 0.000 1.028 62 V CA -0.562 61.750 62.300 0.021 0.000 0.860 62 V CB 1.082 32.903 31.823 -0.002 0.000 0.990 62 V HN 0.552 nan 8.190 nan 0.000 0.453 63 Q N 5.283 125.099 119.800 0.027 0.000 2.304 63 Q HA 0.470 4.811 4.340 0.000 0.000 0.260 63 Q C -0.674 175.339 176.000 0.021 0.000 0.965 63 Q CA 0.466 56.286 55.803 0.028 0.000 0.898 63 Q CB 0.986 29.742 28.738 0.029 0.000 1.196 63 Q HN 0.709 nan 8.270 nan 0.000 0.402 64 M N 4.532 124.147 119.600 0.024 0.000 2.436 64 M HA 0.510 4.990 4.480 0.000 0.000 0.331 64 M C -0.732 175.584 176.300 0.027 0.000 1.135 64 M CA -0.554 54.760 55.300 0.023 0.000 0.987 64 M CB 1.611 34.225 32.600 0.023 0.000 1.687 64 M HN 0.522 nan 8.290 nan 0.000 0.445 65 I N 4.346 124.933 120.570 0.029 0.000 2.476 65 I HA 0.365 4.536 4.170 0.000 0.000 0.281 65 I C -1.383 174.760 176.117 0.044 0.000 1.040 65 I CA -0.582 60.739 61.300 0.035 0.000 1.094 65 I CB 1.350 39.371 38.000 0.034 0.000 1.219 65 I HN 0.511 nan 8.210 nan 0.000 0.450 66 L N 6.334 127.583 121.223 0.042 0.000 2.325 66 L HA 0.526 4.867 4.340 0.000 0.000 0.278 66 L C -0.317 176.584 176.870 0.053 0.000 1.023 66 L CA -0.615 54.252 54.840 0.044 0.000 0.811 66 L CB 1.147 43.223 42.059 0.029 0.000 1.249 66 L HN 0.305 nan 8.230 nan 0.000 0.431 67 K N 0.956 121.394 120.400 0.063 0.000 2.274 67 K HA 0.807 5.127 4.320 0.000 0.000 0.262 67 K C -0.424 176.175 176.600 -0.002 0.000 0.961 67 K CA -0.403 55.925 56.287 0.068 0.000 0.833 67 K CB 1.945 34.538 32.500 0.154 0.000 1.102 67 K HN 0.614 nan 8.250 nan 0.000 0.436 68 T N -0.108 114.438 114.554 -0.014 0.000 2.739 68 T HA 0.488 4.838 4.350 0.000 0.000 0.303 68 T C -1.129 173.548 174.700 -0.039 0.000 1.389 68 T CA -0.663 61.401 62.100 -0.061 0.000 1.001 68 T CB 0.792 69.641 68.868 -0.032 0.000 1.436 68 T HN 0.653 nan 8.240 nan 0.000 0.500 69 T N 0.120 114.647 114.554 -0.046 0.000 2.899 69 T HA 0.471 4.821 4.350 0.000 0.000 0.284 69 T C 1.591 176.328 174.700 0.062 0.000 1.004 69 T CA -0.499 61.605 62.100 0.007 0.000 1.043 69 T CB 0.961 69.839 68.868 0.016 0.000 1.013 69 T HN 0.316 nan 8.240 nan 0.000 0.518 70 V N 1.993 121.935 119.914 0.047 0.000 2.392 70 V HA -0.203 3.917 4.120 0.000 0.000 0.249 70 V C 3.056 179.175 176.094 0.041 0.000 1.059 70 V CA 2.486 64.809 62.300 0.039 0.000 1.051 70 V CB -1.262 30.577 31.823 0.026 0.000 0.658 70 V HN 1.123 nan 8.190 nan 0.000 0.455 71 S N -0.448 115.288 115.700 0.059 0.000 2.442 71 S HA -0.236 4.234 4.470 0.000 0.000 0.236 71 S C 1.594 176.129 174.600 -0.108 0.000 1.007 71 S CA 1.747 59.946 58.200 -0.001 0.000 0.965 71 S CB -0.489 62.720 63.200 0.015 0.000 0.773 71 S HN 0.773 nan 8.310 nan 0.000 0.504 72 H N 0.126 119.178 119.070 -0.030 0.000 2.705 72 H HA 0.348 4.904 4.556 0.000 0.000 0.269 72 H C 1.949 177.264 175.328 -0.022 0.000 0.998 72 H CA 0.289 56.319 56.048 -0.031 0.000 1.193 72 H CB -0.148 29.587 29.762 -0.045 0.000 1.485 72 H HN 0.488 nan 8.280 nan 0.000 0.521 73 Q N 1.190 121.035 119.800 0.076 0.000 2.065 73 Q HA -0.386 3.954 4.340 0.000 0.000 0.213 73 Q C 2.150 178.166 176.000 0.026 0.000 1.012 73 Q CA 2.522 58.351 55.803 0.043 0.000 0.876 73 Q CB 0.023 28.779 28.738 0.028 0.000 0.954 73 Q HN 0.586 nan 8.270 nan 0.000 0.413 74 Q N -0.767 119.037 119.800 0.007 0.000 2.050 74 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 74 Q C 1.978 177.981 176.000 0.004 0.000 0.980 74 Q CA 1.735 57.538 55.803 0.000 0.000 0.840 74 Q CB -0.311 28.419 28.738 -0.013 0.000 0.898 74 Q HN 0.524 nan 8.270 nan 0.000 0.424 75 A N 0.504 123.320 122.820 -0.006 0.000 1.933 75 A HA -0.181 4.139 4.320 0.000 0.000 0.218 75 A C 1.986 179.585 177.584 0.026 0.000 1.175 75 A CA 1.395 53.434 52.037 0.003 0.000 0.628 75 A CB -0.800 18.190 19.000 -0.017 0.000 0.814 75 A HN 0.509 nan 8.150 nan 0.000 0.444 76 L N -0.733 120.514 121.223 0.039 0.000 1.994 76 L HA -0.129 4.212 4.340 0.000 0.000 0.208 76 L C 2.172 179.060 176.870 0.030 0.000 1.071 76 L CA 1.775 56.636 54.840 0.035 0.000 0.745 76 L CB -0.642 41.441 42.059 0.039 0.000 0.892 76 L HN 0.257 nan 8.230 nan 0.000 0.431 77 L N -0.060 121.180 121.223 0.028 0.000 2.042 77 L HA -0.237 4.104 4.340 0.000 0.000 0.210 77 L C 2.558 179.448 176.870 0.033 0.000 1.076 77 L CA 1.877 56.733 54.840 0.026 0.000 0.749 77 L CB -1.045 41.025 42.059 0.019 0.000 0.893 77 L HN 0.403 nan 8.230 nan 0.000 0.432 78 E N -1.901 118.319 120.200 0.033 0.000 2.077 78 E HA -0.253 4.098 4.350 0.000 0.000 0.193 78 E C 2.379 179.022 176.600 0.072 0.000 0.989 78 E CA 1.450 57.876 56.400 0.043 0.000 0.800 78 E CB -0.432 29.288 29.700 0.033 0.000 0.746 78 E HN 0.572 nan 8.360 nan 0.000 0.452 79 C N 0.750 120.090 119.300 0.066 0.000 2.453 79 C HA -0.051 4.409 4.460 0.000 0.000 0.277 79 C C 2.542 177.600 174.990 0.114 0.000 1.262 79 C CA 0.420 59.489 59.018 0.086 0.000 1.718 79 C CB -0.957 26.786 27.740 0.005 0.000 2.031 79 C HN 0.364 nan 8.230 nan 0.000 0.480 80 L N 0.854 122.122 121.223 0.076 0.000 2.017 80 L HA -0.170 4.171 4.340 0.000 0.000 0.208 80 L C 2.743 179.701 176.870 0.147 0.000 1.073 80 L CA 2.165 57.066 54.840 0.101 0.000 0.745 80 L CB -0.786 41.317 42.059 0.073 0.000 0.894 80 L HN 0.406 nan 8.230 nan 0.000 0.432 81 K N 0.248 120.708 120.400 0.099 0.000 2.009 81 K HA -0.214 4.107 4.320 0.000 0.000 0.210 81 K C 2.325 178.996 176.600 0.119 0.000 1.049 81 K CA 1.980 58.317 56.287 0.084 0.000 0.929 81 K CB -0.102 32.424 32.500 0.043 0.000 0.714 81 K HN 0.356 nan 8.250 nan 0.000 0.440 82 S N -0.329 115.442 115.700 0.120 0.000 2.419 82 S HA -0.156 4.314 4.470 0.000 0.000 0.233 82 S C 1.644 176.255 174.600 0.019 0.000 1.016 82 S CA 0.942 59.187 58.200 0.075 0.000 0.974 82 S CB -0.482 62.760 63.200 0.071 0.000 0.786 82 S HN 0.426 nan 8.310 nan 0.000 0.492 83 H N -0.585 118.518 119.070 0.055 0.000 2.575 83 H HA 0.224 4.780 4.556 0.000 0.000 0.267 83 H C 0.116 175.464 175.328 0.033 0.000 0.966 83 H CA 0.093 56.161 56.048 0.034 0.000 1.165 83 H CB 0.044 29.814 29.762 0.013 0.000 1.433 83 H HN 0.564 nan 8.280 nan 0.000 0.544 84 H N 2.899 122.009 119.070 0.066 0.000 2.683 84 H HA 0.030 4.586 4.556 0.000 0.000 0.339 84 H C -1.111 174.215 175.328 -0.005 0.000 1.081 84 H CA -1.628 54.416 56.048 -0.007 0.000 1.432 84 H CB 1.372 31.120 29.762 -0.025 0.000 1.462 84 H HN 0.041 nan 8.280 nan 0.000 0.557 85 P HA -0.189 nan 4.420 nan 0.000 0.222 85 P C -0.265 177.248 177.300 0.355 0.000 1.147 85 P CA 1.056 64.209 63.100 0.088 0.000 0.790 85 P CB 0.306 31.981 31.700 -0.042 0.000 0.780 86 Y N 1.219 121.763 120.300 0.406 0.000 2.299 86 Y HA 0.050 4.601 4.550 0.000 0.000 0.335 86 Y C 2.299 178.249 175.900 0.084 0.000 1.287 86 Y CA -1.368 56.846 58.100 0.191 0.000 1.424 86 Y CB 0.134 38.644 38.460 0.083 0.000 1.326 86 Y HN -0.014 nan 8.280 nan 0.000 0.567 87 Q N 0.108 120.030 119.800 0.203 0.000 2.008 87 Q HA 0.001 4.342 4.340 0.000 0.000 0.196 87 Q C -0.083 175.963 176.000 0.077 0.000 0.973 87 Q CA 1.290 57.162 55.803 0.115 0.000 0.826 87 Q CB -0.814 27.983 28.738 0.100 0.000 0.894 87 Q HN 0.580 nan 8.270 nan 0.000 0.439 88 T N 4.196 118.783 114.554 0.055 0.000 3.327 88 T HA 0.371 4.721 4.350 0.000 0.000 0.373 88 T C -2.459 172.227 174.700 -0.023 0.000 1.589 88 T CA -1.090 61.019 62.100 0.014 0.000 1.497 88 T CB 1.414 70.298 68.868 0.026 0.000 1.032 88 T HN 0.251 nan 8.240 nan 0.000 0.640 89 P HA 0.185 nan 4.420 nan 0.000 0.272 89 P C -0.083 177.133 177.300 -0.139 0.000 1.230 89 P CA -0.458 62.517 63.100 -0.208 0.000 0.788 89 P CB 1.053 32.236 31.700 -0.862 0.000 0.949 90 E N 1.470 121.610 120.200 -0.101 0.000 2.417 90 E HA 0.126 4.476 4.350 0.000 0.000 0.261 90 E C -0.985 175.582 176.600 -0.055 0.000 1.000 90 E CA 0.054 56.420 56.400 -0.058 0.000 0.919 90 E CB -0.050 29.631 29.700 -0.032 0.000 0.955 90 E HN 0.366 nan 8.360 nan 0.000 0.455 91 L N 6.791 127.995 121.223 -0.032 0.000 2.573 91 L HA 0.349 4.689 4.340 0.000 0.000 0.260 91 L C -1.072 175.796 176.870 -0.002 0.000 0.997 91 L CA -0.315 54.515 54.840 -0.017 0.000 0.890 91 L CB 0.807 42.853 42.059 -0.022 0.000 1.179 91 L HN 0.518 nan 8.230 nan 0.000 0.439 92 L N 3.017 124.243 121.223 0.005 0.000 2.354 92 L HA 0.733 5.073 4.340 0.000 0.000 0.269 92 L C -0.640 176.240 176.870 0.017 0.000 1.005 92 L CA -1.116 53.731 54.840 0.011 0.000 0.819 92 L CB 2.764 44.831 42.059 0.013 0.000 1.311 92 L HN 0.085 nan 8.230 nan 0.000 0.423 93 V N 3.422 123.346 119.914 0.018 0.000 2.448 93 V HA 0.464 4.584 4.120 0.000 0.000 0.295 93 V C -0.178 175.930 176.094 0.024 0.000 1.025 93 V CA -0.452 61.861 62.300 0.022 0.000 0.859 93 V CB 1.807 33.642 31.823 0.021 0.000 0.988 93 V HN 0.481 nan 8.190 nan 0.000 0.431 94 L N 7.174 128.414 121.223 0.027 0.000 2.307 94 L HA 0.555 4.896 4.340 0.000 0.000 0.284 94 L C -2.202 174.688 176.870 0.033 0.000 1.023 94 L CA -1.764 53.093 54.840 0.029 0.000 0.810 94 L CB 2.356 44.433 42.059 0.030 0.000 1.231 94 L HN 0.421 nan 8.230 nan 0.000 0.423 95 P HA 0.107 nan 4.420 nan 0.000 0.275 95 P C -0.844 176.482 177.300 0.043 0.000 1.227 95 P CA -0.231 62.891 63.100 0.036 0.000 0.781 95 P CB 1.707 33.426 31.700 0.032 0.000 0.906 96 V N 3.706 123.650 119.914 0.050 0.000 2.334 96 V HA 0.135 4.255 4.120 0.000 0.000 0.281 96 V C 1.673 177.810 176.094 0.072 0.000 1.016 96 V CA -0.044 62.293 62.300 0.061 0.000 0.832 96 V CB 0.788 32.650 31.823 0.066 0.000 0.999 96 V HN 0.716 nan 8.190 nan 0.000 0.439 97 T N 0.001 114.605 114.554 0.084 0.000 3.067 97 T HA 0.128 4.478 4.350 0.000 0.000 0.257 97 T C 0.514 175.320 174.700 0.178 0.000 1.105 97 T CA 0.591 62.751 62.100 0.099 0.000 1.104 97 T CB 0.008 68.921 68.868 0.075 0.000 0.925 97 T HN 0.688 nan 8.240 nan 0.000 0.498 98 H N -1.130 117.962 119.070 0.038 0.000 3.037 98 H HA 0.528 5.084 4.556 0.001 0.000 0.336 98 H C -1.406 173.957 175.328 0.057 0.000 1.323 98 H CA -0.561 55.512 56.048 0.042 0.000 1.159 98 H CB 1.809 31.590 29.762 0.031 0.000 1.882 98 H HN 0.394 nan 8.280 nan 0.000 0.535 99 G N 1.681 110.160 108.800 -0.536 0.000 2.632 99 G HA2 0.192 4.152 3.960 0.000 0.000 0.292 99 G HA3 0.192 4.152 3.960 0.000 0.000 0.292 99 G C -1.643 173.050 174.900 -0.344 0.000 1.465 99 G CA -0.864 44.046 45.100 -0.318 0.000 0.824 99 G HN 0.612 nan 8.290 nan 0.000 0.509 100 D N 0.192 120.504 120.400 -0.146 0.000 2.493 100 D HA 0.292 4.933 4.640 0.000 0.000 0.240 100 D C 1.764 178.086 176.300 0.035 0.000 1.142 100 D CA 0.746 54.716 54.000 -0.051 0.000 0.872 100 D CB 0.927 41.731 40.800 0.006 0.000 1.173 100 D HN 0.205 nan 8.370 nan 0.000 0.467 101 T N 2.882 117.453 114.554 0.027 0.000 2.624 101 T HA -0.206 4.145 4.350 0.000 0.000 0.268 101 T C 1.096 175.840 174.700 0.074 0.000 1.041 101 T CA 1.574 63.705 62.100 0.050 0.000 1.159 101 T CB -0.230 68.668 68.868 0.050 0.000 0.863 101 T HN 0.536 nan 8.240 nan 0.000 0.434 102 D N -0.214 120.238 120.400 0.086 0.000 2.104 102 D HA -0.107 4.533 4.640 0.000 0.000 0.194 102 D C 1.833 178.233 176.300 0.165 0.000 0.994 102 D CA 1.161 55.223 54.000 0.104 0.000 0.830 102 D CB -0.452 40.399 40.800 0.085 0.000 0.959 102 D HN 0.424 nan 8.370 nan 0.000 0.452 103 Y N 1.574 121.915 120.300 0.069 0.000 2.181 103 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 103 Y C 2.326 178.347 175.900 0.202 0.000 1.146 103 Y CA 1.136 59.317 58.100 0.135 0.000 1.164 103 Y CB -0.497 37.999 38.460 0.059 0.000 0.982 103 Y HN -0.097 nan 8.280 nan 0.000 0.515 104 L N -1.107 120.155 121.223 0.066 0.000 2.046 104 L HA -0.251 4.089 4.340 0.000 0.000 0.208 104 L C 2.511 179.343 176.870 -0.063 0.000 1.077 104 L CA 1.537 56.357 54.840 -0.034 0.000 0.747 104 L CB -0.684 41.389 42.059 0.024 0.000 0.896 104 L HN 0.126 nan 8.230 nan 0.000 0.432 105 S N -0.909 114.793 115.700 0.003 0.000 2.356 105 S HA -0.248 4.222 4.470 0.000 0.000 0.223 105 S C 1.502 176.087 174.600 -0.025 0.000 1.032 105 S CA 1.561 59.760 58.200 -0.002 0.000 1.005 105 S CB -0.530 62.693 63.200 0.038 0.000 0.867 105 S HN 0.587 nan 8.310 nan 0.000 0.449 106 W N 2.321 123.532 121.300 -0.150 0.000 2.335 106 W HA -0.090 4.571 4.660 0.000 0.000 0.311 106 W C 1.890 178.273 176.519 -0.227 0.000 1.213 106 W CA 1.044 58.290 57.345 -0.166 0.000 1.274 106 W CB -0.682 28.681 29.460 -0.162 0.000 1.148 106 W HN 0.244 nan 8.180 nan 0.000 0.498 107 L N 1.031 121.949 121.223 -0.509 0.000 2.012 107 L HA -0.300 4.041 4.340 0.000 0.000 0.210 107 L C 2.375 178.905 176.870 -0.566 0.000 1.073 107 L CA 2.474 56.861 54.840 -0.756 0.000 0.748 107 L CB -0.881 40.882 42.059 -0.493 0.000 0.891 107 L HN 0.134 nan 8.230 nan 0.000 0.431 108 N N -0.209 118.282 118.700 -0.349 0.000 2.106 108 N HA -0.162 4.578 4.740 0.000 0.000 0.188 108 N C 1.730 177.079 175.510 -0.269 0.000 1.029 108 N CA 1.603 54.502 53.050 -0.252 0.000 0.848 108 N CB -0.208 38.194 38.487 -0.143 0.000 1.007 108 N HN 0.394 nan 8.380 nan 0.000 0.423 109 A N -0.699 121.965 122.820 -0.259 0.000 2.076 109 A HA -0.068 4.252 4.320 0.000 0.000 0.220 109 A C 2.297 179.703 177.584 -0.297 0.000 1.160 109 A CA 1.629 53.536 52.037 -0.217 0.000 0.653 109 A CB -0.707 18.205 19.000 -0.146 0.000 0.801 109 A HN 0.353 nan 8.150 nan 0.000 0.455 110 S N -0.796 114.608 115.700 -0.493 0.000 2.387 110 S HA 0.130 4.601 4.470 0.000 0.000 0.226 110 S C 0.897 175.276 174.600 -0.369 0.000 1.026 110 S CA 0.505 58.393 58.200 -0.519 0.000 0.972 110 S CB -0.280 62.401 63.200 -0.867 0.000 0.814 110 S HN 0.486 nan 8.310 nan 0.000 0.477 111 L N 0.000 120.995 121.223 -0.381 0.000 2.949 111 L HA 0.000 4.340 4.340 0.000 0.000 0.249 111 L CA 0.000 54.611 54.840 -0.382 0.000 0.813 111 L CB 0.000 41.674 42.059 -0.642 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502