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 3e3q_1_I DATA FIRST_RESID 2 DATA SEQUENCE SVTQPDARVT VSEGASLQLR cKYSYSATPY LFWYVQYPRQ GPQLLLKYYS DATA SEQUENCE GDPVVQGVNG FEAEFSKSNS SFHLRKASVH RSDSAVYFcA VSXXXXXDPP DATA SEQUENCE PLLTFGSGTK VIVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.688 174.600 0.147 0.000 1.055 2 S CA 0.000 58.281 58.200 0.135 0.000 1.107 2 S CB 0.000 63.277 63.200 0.129 0.000 0.593 3 V N 1.840 121.821 119.914 0.112 0.000 2.864 3 V HA 0.985 5.105 4.120 0.000 0.000 0.314 3 V C -0.388 175.776 176.094 0.117 0.000 1.073 3 V CA -0.528 61.848 62.300 0.127 0.000 0.956 3 V CB 1.898 33.764 31.823 0.073 0.000 1.023 3 V HN 0.727 nan 8.190 nan 0.000 0.435 4 T N 3.191 117.823 114.554 0.129 0.000 2.928 4 T HA 0.486 4.836 4.350 0.000 0.000 0.296 4 T C -0.837 173.940 174.700 0.128 0.000 1.000 4 T CA -0.358 61.812 62.100 0.116 0.000 0.989 4 T CB 1.459 70.388 68.868 0.101 0.000 1.005 4 T HN 0.846 nan 8.240 nan 0.000 0.442 5 Q N 3.533 123.403 119.800 0.117 0.000 2.462 5 Q HA 0.240 4.580 4.340 0.000 0.000 0.247 5 Q C -1.522 174.536 176.000 0.096 0.000 1.044 5 Q CA -2.093 53.787 55.803 0.127 0.000 0.803 5 Q CB 1.734 30.552 28.738 0.133 0.000 1.190 5 Q HN 0.422 nan 8.270 nan 0.000 0.507 6 P HA -0.169 nan 4.420 nan 0.000 0.218 6 P C -0.435 176.890 177.300 0.042 0.000 1.148 6 P CA 1.169 64.302 63.100 0.055 0.000 0.822 6 P CB 0.455 32.181 31.700 0.043 0.000 0.784 7 D N -0.486 119.938 120.400 0.041 0.000 2.303 7 D HA 0.331 4.971 4.640 0.000 0.000 0.236 7 D C 0.941 177.261 176.300 0.033 0.000 1.068 7 D CA -0.308 53.709 54.000 0.028 0.000 0.830 7 D CB 2.183 42.990 40.800 0.011 0.000 1.109 7 D HN -0.049 nan 8.370 nan 0.000 0.496 8 A N 3.748 126.585 122.820 0.028 0.000 1.872 8 A HA -0.064 4.256 4.320 0.000 0.000 0.214 8 A C 1.121 178.715 177.584 0.017 0.000 1.187 8 A CA 1.051 53.103 52.037 0.025 0.000 0.614 8 A CB 0.261 19.276 19.000 0.026 0.000 0.826 8 A HN 0.436 nan 8.150 nan 0.000 0.442 9 R N -1.361 119.148 120.500 0.016 0.000 2.686 9 R HA 0.611 4.951 4.340 0.000 0.000 0.286 9 R C -2.005 174.299 176.300 0.008 0.000 0.969 9 R CA -0.387 55.721 56.100 0.014 0.000 0.898 9 R CB 2.418 32.726 30.300 0.015 0.000 1.183 9 R HN 0.121 nan 8.270 nan 0.000 0.456 10 V N 1.696 121.614 119.914 0.007 0.000 2.760 10 V HA 0.417 4.537 4.120 0.000 0.000 0.309 10 V C -0.649 175.443 176.094 -0.004 0.000 1.077 10 V CA -0.621 61.674 62.300 -0.008 0.000 0.910 10 V CB 2.517 34.323 31.823 -0.028 0.000 1.008 10 V HN 0.767 nan 8.190 nan 0.000 0.424 11 T N 4.084 118.633 114.554 -0.009 0.000 2.824 11 T HA 0.727 5.077 4.350 0.000 0.000 0.282 11 T C -0.654 174.036 174.700 -0.017 0.000 0.993 11 T CA -0.457 61.640 62.100 -0.005 0.000 0.967 11 T CB 1.583 70.452 68.868 0.001 0.000 0.960 11 T HN 0.745 nan 8.240 nan 0.000 0.441 12 V N 0.532 120.436 119.914 -0.018 0.000 2.962 12 V HA 0.765 4.885 4.120 0.000 0.000 0.313 12 V C -0.086 175.995 176.094 -0.022 0.000 1.099 12 V CA -1.053 61.229 62.300 -0.031 0.000 0.971 12 V CB 2.082 33.873 31.823 -0.054 0.000 1.028 12 V HN 0.750 nan 8.190 nan 0.000 0.430 13 S N 1.952 117.636 115.700 -0.027 0.000 2.499 13 S HA 0.256 4.726 4.470 0.000 0.000 0.275 13 S C 0.103 174.688 174.600 -0.026 0.000 1.257 13 S CA -0.164 58.025 58.200 -0.018 0.000 1.050 13 S CB 0.543 63.732 63.200 -0.018 0.000 0.937 13 S HN 1.005 nan 8.310 nan 0.000 0.490 14 E N 1.549 121.745 120.200 -0.008 0.000 2.534 14 E HA 0.145 4.495 4.350 0.000 0.000 0.264 14 E C 1.314 177.901 176.600 -0.023 0.000 0.981 14 E CA 0.983 57.381 56.400 -0.004 0.000 0.948 14 E CB -0.056 29.668 29.700 0.039 0.000 0.934 14 E HN 0.892 nan 8.360 nan 0.000 0.459 15 G N 2.236 110.993 108.800 -0.071 0.000 2.268 15 G HA2 -0.316 3.644 3.960 0.000 0.000 0.240 15 G HA3 -0.316 3.644 3.960 0.000 0.000 0.240 15 G C 0.344 175.183 174.900 -0.102 0.000 1.010 15 G CA 0.198 45.253 45.100 -0.074 0.000 0.618 15 G HN 0.942 nan 8.290 nan 0.000 0.516 16 A N 0.231 122.993 122.820 -0.097 0.000 2.259 16 A HA 0.794 5.114 4.320 0.000 0.000 0.278 16 A C 0.823 178.328 177.584 -0.130 0.000 1.107 16 A CA 0.910 52.890 52.037 -0.094 0.000 0.828 16 A CB 0.530 19.487 19.000 -0.071 0.000 1.111 16 A HN 1.041 nan 8.150 nan 0.000 0.498 17 S N -0.847 114.783 115.700 -0.118 0.000 2.584 17 S HA 0.495 4.965 4.470 0.000 0.000 0.273 17 S C -0.495 174.022 174.600 -0.138 0.000 1.311 17 S CA -0.253 57.864 58.200 -0.139 0.000 1.034 17 S CB 0.876 64.007 63.200 -0.115 0.000 0.939 17 S HN 0.674 nan 8.310 nan 0.000 0.513 18 L N 2.454 123.576 121.223 -0.168 0.000 2.362 18 L HA 0.585 4.925 4.340 0.000 0.000 0.271 18 L C -0.820 175.945 176.870 -0.175 0.000 1.002 18 L CA -0.110 54.631 54.840 -0.166 0.000 0.818 18 L CB 1.739 43.686 42.059 -0.188 0.000 1.298 18 L HN 0.654 nan 8.230 nan 0.000 0.420 19 Q N 4.992 124.692 119.800 -0.167 0.000 2.269 19 Q HA 0.457 4.798 4.340 0.000 0.000 0.263 19 Q C -2.166 173.723 176.000 -0.186 0.000 0.983 19 Q CA -0.514 55.185 55.803 -0.173 0.000 0.777 19 Q CB 1.733 30.394 28.738 -0.129 0.000 1.273 19 Q HN 0.775 nan 8.270 nan 0.000 0.440 20 L N 4.039 125.121 121.223 -0.236 0.000 2.305 20 L HA 0.582 4.922 4.340 0.000 0.000 0.284 20 L C 0.129 176.974 176.870 -0.041 0.000 1.013 20 L CA -0.660 54.087 54.840 -0.154 0.000 0.819 20 L CB 1.504 43.416 42.059 -0.245 0.000 1.227 20 L HN 0.449 nan 8.230 nan 0.000 0.417 21 R N 1.630 122.087 120.500 -0.073 0.000 2.531 21 R HA 0.515 4.856 4.340 0.000 0.000 0.273 21 R C -0.789 175.663 176.300 0.254 0.000 1.070 21 R CA -0.344 55.625 56.100 -0.217 0.000 1.112 21 R CB 1.650 31.684 30.300 -0.444 0.000 1.049 21 R HN 0.576 nan 8.270 nan 0.000 0.508 22 c N 2.491 121.419 118.600 0.548 0.000 2.752 22 c HA 0.404 4.974 4.570 0.000 0.000 0.360 22 c C -1.413 172.956 174.090 0.465 0.000 1.081 22 c CA -0.852 55.762 56.329 0.475 0.000 1.272 22 c CB 1.050 43.828 42.510 0.446 0.000 1.754 22 c HN 0.677 nan 8.230 nan 0.000 0.483 23 K N 4.200 124.779 120.400 0.300 0.000 2.259 23 K HA 0.553 4.873 4.320 0.000 0.000 0.252 23 K C -1.170 175.563 176.600 0.222 0.000 0.936 23 K CA -0.263 56.151 56.287 0.213 0.000 0.810 23 K CB 1.942 34.518 32.500 0.126 0.000 1.143 23 K HN 0.824 nan 8.250 nan 0.000 0.427 24 Y N -1.884 118.484 120.300 0.115 0.000 2.462 24 Y HA 0.559 5.109 4.550 0.000 0.000 0.346 24 Y C -0.563 175.403 175.900 0.111 0.000 0.976 24 Y CA -1.049 57.114 58.100 0.105 0.000 1.044 24 Y CB 1.816 40.335 38.460 0.098 0.000 1.230 24 Y HN 0.436 nan 8.280 nan 0.000 0.455 25 S N 3.934 119.758 115.700 0.208 0.000 2.718 25 S HA 0.588 5.058 4.470 0.000 0.000 0.294 25 S C -1.727 173.075 174.600 0.336 0.000 1.157 25 S CA -0.570 57.714 58.200 0.140 0.000 1.121 25 S CB 0.436 63.682 63.200 0.077 0.000 1.015 25 S HN 0.868 nan 8.310 nan 0.000 0.479 26 Y N 1.796 122.236 120.300 0.234 0.000 2.348 26 Y HA 0.425 4.975 4.550 0.000 0.000 0.321 26 Y C 0.602 176.596 175.900 0.156 0.000 1.163 26 Y CA -0.550 57.662 58.100 0.187 0.000 1.070 26 Y CB 1.521 40.102 38.460 0.201 0.000 1.250 26 Y HN 0.559 nan 8.280 nan 0.000 0.425 27 S N 3.297 118.822 115.700 -0.290 0.000 2.355 27 S HA 0.018 4.488 4.470 0.000 0.000 0.222 27 S C 1.123 175.593 174.600 -0.216 0.000 1.031 27 S CA 1.100 59.176 58.200 -0.207 0.000 0.993 27 S CB -0.306 62.769 63.200 -0.210 0.000 0.859 27 S HN 0.773 nan 8.310 nan 0.000 0.453 28 A N 1.493 124.006 122.820 -0.511 0.000 2.281 28 A HA 0.380 4.700 4.320 0.000 0.000 0.271 28 A C 0.540 178.184 177.584 0.100 0.000 1.196 28 A CA -0.173 51.753 52.037 -0.185 0.000 0.807 28 A CB -0.466 18.435 19.000 -0.166 0.000 1.138 28 A HN 0.257 nan 8.150 nan 0.000 0.506 29 T N 3.056 117.647 114.554 0.061 0.000 2.792 29 T HA 0.317 4.667 4.350 0.000 0.000 0.286 29 T C -2.231 172.295 174.700 -0.291 0.000 0.970 29 T CA 0.074 62.089 62.100 -0.141 0.000 1.187 29 T CB -0.181 68.533 68.868 -0.257 0.000 0.915 29 T HN 0.473 nan 8.240 nan 0.000 0.529 30 P HA 0.242 nan 4.420 nan 0.000 0.287 30 P C -1.343 175.424 177.300 -0.888 0.000 1.281 30 P CA -0.458 62.309 63.100 -0.554 0.000 0.781 30 P CB 0.396 31.759 31.700 -0.562 0.000 0.903 31 Y N 3.085 123.141 120.300 -0.406 0.000 2.464 31 Y HA 0.365 4.915 4.550 0.000 0.000 0.326 31 Y C 0.518 176.105 175.900 -0.522 0.000 0.969 31 Y CA -0.783 57.073 58.100 -0.407 0.000 1.270 31 Y CB 1.201 39.549 38.460 -0.187 0.000 1.103 31 Y HN 0.119 nan 8.280 nan 0.000 0.491 32 L N 3.973 124.770 121.223 -0.710 0.000 2.344 32 L HA 0.657 4.997 4.340 0.000 0.000 0.272 32 L C -0.901 175.509 176.870 -0.767 0.000 1.035 32 L CA -0.695 53.704 54.840 -0.734 0.000 0.807 32 L CB 1.030 42.338 42.059 -1.253 0.000 1.237 32 L HN 0.383 nan 8.230 nan 0.000 0.442 33 F N -0.827 119.123 119.950 -0.000 0.000 2.643 33 F HA 0.505 5.032 4.527 0.000 0.000 0.314 33 F C -1.121 174.830 175.800 0.252 0.000 1.096 33 F CA -0.991 57.140 58.000 0.217 0.000 0.953 33 F CB 1.456 40.554 39.000 0.164 0.000 1.345 33 F HN 0.264 nan 8.300 nan 0.000 0.468 34 W N 0.948 122.510 121.300 0.437 0.000 2.781 34 W HA 0.637 5.297 4.660 0.000 0.000 0.333 34 W C -1.669 174.942 176.519 0.153 0.000 1.047 34 W CA -0.492 57.042 57.345 0.315 0.000 1.236 34 W CB 1.600 31.144 29.460 0.141 0.000 1.394 34 W HN 0.265 nan 8.180 nan 0.000 0.466 35 Y N 2.215 122.823 120.300 0.513 0.000 2.468 35 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 35 Y C -0.246 175.777 175.900 0.205 0.000 1.021 35 Y CA -1.213 57.090 58.100 0.338 0.000 1.079 35 Y CB 1.929 40.614 38.460 0.375 0.000 1.226 35 Y HN 0.098 nan 8.280 nan 0.000 0.460 36 V N 3.359 123.318 119.914 0.074 0.000 2.628 36 V HA 0.524 4.644 4.120 0.000 0.000 0.306 36 V C -1.241 174.634 176.094 -0.364 0.000 1.045 36 V CA -0.485 61.552 62.300 -0.438 0.000 0.905 36 V CB 1.822 33.191 31.823 -0.756 0.000 0.997 36 V HN 0.874 nan 8.190 nan 0.000 0.436 37 Q N 4.918 124.433 119.800 -0.476 0.000 2.394 37 Q HA 0.423 4.763 4.340 0.000 0.000 0.261 37 Q C -1.986 173.815 176.000 -0.333 0.000 1.023 37 Q CA -0.587 55.062 55.803 -0.255 0.000 0.720 37 Q CB 1.237 29.998 28.738 0.039 0.000 1.241 37 Q HN 0.791 nan 8.270 nan 0.000 0.483 38 Y N 3.250 123.527 120.300 -0.039 0.000 2.309 38 Y HA 0.303 4.853 4.550 0.000 0.000 0.327 38 Y C -1.844 174.053 175.900 -0.004 0.000 1.172 38 Y CA -2.141 55.944 58.100 -0.025 0.000 1.280 38 Y CB 0.208 38.664 38.460 -0.006 0.000 1.234 38 Y HN 0.583 nan 8.280 nan 0.000 0.512 39 P HA -0.121 nan 4.420 nan 0.000 0.262 39 P C -0.378 176.966 177.300 0.074 0.000 1.151 39 P CA 0.949 64.102 63.100 0.089 0.000 0.757 39 P CB 0.236 31.985 31.700 0.083 0.000 0.754 40 R N -0.201 120.327 120.500 0.046 0.000 3.641 40 R HA -0.231 4.109 4.340 0.000 0.000 0.286 40 R C 0.050 176.371 176.300 0.035 0.000 1.153 40 R CA 0.794 56.913 56.100 0.032 0.000 0.775 40 R CB -1.858 28.459 30.300 0.029 0.000 1.215 40 R HN 0.645 nan 8.270 nan 0.000 0.474 41 Q N -1.545 118.280 119.800 0.041 0.000 2.553 41 Q HA 0.580 4.921 4.340 0.000 0.000 0.293 41 Q C 0.236 176.244 176.000 0.013 0.000 1.038 41 Q CA -0.451 55.378 55.803 0.044 0.000 0.777 41 Q CB 2.160 30.956 28.738 0.097 0.000 1.487 41 Q HN 0.213 nan 8.270 nan 0.000 0.426 42 G N 0.698 109.503 108.800 0.009 0.000 2.562 42 G HA2 0.496 4.456 3.960 0.000 0.000 0.275 42 G HA3 0.496 4.456 3.960 0.000 0.000 0.275 42 G C -2.579 172.314 174.900 -0.012 0.000 1.196 42 G CA -0.997 44.085 45.100 -0.031 0.000 0.908 42 G HN 0.248 nan 8.290 nan 0.000 0.524 43 P HA 0.238 nan 4.420 nan 0.000 0.276 43 P C -0.695 176.744 177.300 0.232 0.000 1.230 43 P CA 0.058 63.180 63.100 0.036 0.000 0.776 43 P CB 0.922 32.508 31.700 -0.190 0.000 0.888 44 Q N 1.362 121.330 119.800 0.280 0.000 2.337 44 Q HA 0.471 4.811 4.340 0.000 0.000 0.266 44 Q C -0.793 175.310 176.000 0.172 0.000 1.023 44 Q CA -1.079 54.871 55.803 0.247 0.000 0.829 44 Q CB 1.660 30.492 28.738 0.157 0.000 1.306 44 Q HN 0.298 nan 8.270 nan 0.000 0.449 45 L N 2.586 123.795 121.223 -0.024 0.000 2.455 45 L HA 0.003 4.343 4.340 0.000 0.000 0.272 45 L C -0.290 176.500 176.870 -0.133 0.000 1.174 45 L CA 0.586 55.184 54.840 -0.402 0.000 0.869 45 L CB 0.435 42.322 42.059 -0.286 0.000 1.130 45 L HN 0.773 nan 8.230 nan 0.000 0.474 46 L N 5.121 126.275 121.223 -0.116 0.000 2.347 46 L HA 0.420 4.760 4.340 0.000 0.000 0.196 46 L C -0.313 176.585 176.870 0.047 0.000 1.072 46 L CA 0.861 55.693 54.840 -0.013 0.000 0.817 46 L CB 0.084 42.113 42.059 -0.051 0.000 1.029 46 L HN 0.701 nan 8.230 nan 0.000 0.478 47 L N -3.385 117.896 121.223 0.097 0.000 2.838 47 L HA 0.550 4.890 4.340 0.000 0.000 0.266 47 L C -1.171 175.820 176.870 0.202 0.000 1.040 47 L CA -1.130 53.789 54.840 0.133 0.000 0.906 47 L CB 1.334 43.482 42.059 0.149 0.000 1.501 47 L HN 0.077 nan 8.230 nan 0.000 0.407 48 K N -0.421 120.038 120.400 0.099 0.000 2.533 48 K HA 0.731 5.051 4.320 0.000 0.000 0.272 48 K C -2.108 174.390 176.600 -0.170 0.000 0.985 48 K CA -0.842 55.368 56.287 -0.128 0.000 0.876 48 K CB 2.595 34.853 32.500 -0.403 0.000 1.452 48 K HN 0.765 nan 8.250 nan 0.000 0.439 49 Y N 1.547 121.518 120.300 -0.549 0.000 2.361 49 Y HA 0.349 4.899 4.550 0.000 0.000 0.328 49 Y C -1.077 174.561 175.900 -0.436 0.000 1.044 49 Y CA -0.577 57.248 58.100 -0.459 0.000 1.085 49 Y CB 1.097 39.353 38.460 -0.340 0.000 1.194 49 Y HN 0.678 nan 8.280 nan 0.000 0.438 50 Y N 2.400 122.026 120.300 -1.124 0.000 2.439 50 Y HA 0.378 4.928 4.550 0.000 0.000 0.281 50 Y C 0.961 176.129 175.900 -1.220 0.000 1.145 50 Y CA 0.430 58.015 58.100 -0.858 0.000 1.252 50 Y CB -0.173 38.089 38.460 -0.331 0.000 1.271 50 Y HN 0.575 nan 8.280 nan 0.000 0.516 51 S N -2.087 113.174 115.700 -0.733 0.000 2.672 51 S HA 0.675 5.145 4.470 0.000 0.000 0.271 51 S C 0.197 174.798 174.600 0.002 0.000 1.171 51 S CA -0.386 57.607 58.200 -0.344 0.000 0.817 51 S CB 1.731 64.855 63.200 -0.128 0.000 1.150 51 S HN 1.027 nan 8.310 nan 0.000 0.478 52 G N 1.106 109.990 108.800 0.141 0.000 2.496 52 G HA2 -0.107 3.853 3.960 0.000 0.000 0.243 52 G HA3 -0.107 3.853 3.960 0.000 0.000 0.243 52 G C -0.638 174.401 174.900 0.231 0.000 1.176 52 G CA 0.251 45.444 45.100 0.156 0.000 0.940 52 G HN 1.176 nan 8.290 nan 0.000 0.573 53 D N 2.938 123.446 120.400 0.181 0.000 2.502 53 D HA 0.226 4.866 4.640 0.000 0.000 0.249 53 D C 0.015 176.443 176.300 0.213 0.000 1.188 53 D CA -0.582 53.515 54.000 0.161 0.000 0.890 53 D CB 1.086 41.956 40.800 0.117 0.000 1.140 53 D HN 0.181 nan 8.370 nan 0.000 0.505 54 P HA -0.089 nan 4.420 nan 0.000 0.231 54 P C 0.081 177.412 177.300 0.052 0.000 1.158 54 P CA 0.285 63.421 63.100 0.060 0.000 0.763 54 P CB 0.414 32.158 31.700 0.073 0.000 0.805 55 V N 2.361 122.327 119.914 0.087 0.000 2.334 55 V HA 0.193 4.313 4.120 0.000 0.000 0.281 55 V C 0.439 176.595 176.094 0.104 0.000 1.016 55 V CA -0.918 61.428 62.300 0.076 0.000 0.832 55 V CB 1.762 33.610 31.823 0.041 0.000 0.999 55 V HN -0.096 nan 8.190 nan 0.000 0.439 56 V N 2.814 122.808 119.914 0.132 0.000 2.547 56 V HA 0.697 4.817 4.120 0.000 0.000 0.299 56 V C -0.432 175.713 176.094 0.084 0.000 1.040 56 V CA -0.633 61.750 62.300 0.138 0.000 0.913 56 V CB 1.849 33.809 31.823 0.228 0.000 0.992 56 V HN 0.687 nan 8.190 nan 0.000 0.449 57 Q N 2.033 121.875 119.800 0.070 0.000 2.266 57 Q HA 0.778 5.118 4.340 0.000 0.000 0.261 57 Q C 0.111 176.156 176.000 0.074 0.000 0.985 57 Q CA 0.121 55.959 55.803 0.058 0.000 0.873 57 Q CB 2.104 30.868 28.738 0.044 0.000 1.306 57 Q HN 1.188 nan 8.270 nan 0.000 0.447 58 G N -0.167 108.692 108.800 0.098 0.000 3.015 58 G HA2 0.577 4.537 3.960 0.000 0.000 0.281 58 G HA3 0.577 4.537 3.960 0.000 0.000 0.281 58 G C -0.600 174.389 174.900 0.147 0.000 1.386 58 G CA -0.583 44.589 45.100 0.120 0.000 0.959 58 G HN 0.350 nan 8.290 nan 0.000 0.522 59 V N 0.222 120.232 119.914 0.160 0.000 3.432 59 V HA 0.103 4.223 4.120 0.000 0.000 0.304 59 V C 1.025 177.286 176.094 0.279 0.000 1.107 59 V CA 0.343 62.748 62.300 0.175 0.000 1.153 59 V CB 0.498 32.416 31.823 0.160 0.000 1.072 59 V HN 0.903 nan 8.190 nan 0.000 0.485 60 N N 1.144 119.974 118.700 0.217 0.000 2.716 60 N HA -0.166 4.574 4.740 0.000 0.000 0.250 60 N C 0.788 176.302 175.510 0.006 0.000 1.033 60 N CA 1.156 54.326 53.050 0.200 0.000 0.727 60 N CB -1.214 37.509 38.487 0.393 0.000 0.950 60 N HN 1.587 nan 8.380 nan 0.000 0.541 61 G N -1.595 107.192 108.800 -0.022 0.000 2.305 61 G HA2 -0.322 3.638 3.960 0.000 0.000 0.287 61 G HA3 -0.322 3.638 3.960 0.000 0.000 0.287 61 G C -0.118 174.589 174.900 -0.322 0.000 1.036 61 G CA 0.327 45.336 45.100 -0.152 0.000 0.887 61 G HN 0.427 nan 8.290 nan 0.000 0.505 62 F N 0.182 120.111 119.950 -0.035 0.000 2.458 62 F HA 0.672 5.200 4.527 0.000 0.000 0.330 62 F C 0.568 176.310 175.800 -0.096 0.000 1.082 62 F CA -0.472 57.475 58.000 -0.087 0.000 0.995 62 F CB 1.772 40.731 39.000 -0.068 0.000 1.170 62 F HN 0.476 nan 8.300 nan 0.000 0.478 63 E N 1.364 121.604 120.200 0.066 0.000 2.412 63 E HA 0.862 5.212 4.350 0.000 0.000 0.279 63 E C -2.039 174.485 176.600 -0.127 0.000 0.984 63 E CA -1.347 55.043 56.400 -0.018 0.000 0.788 63 E CB 2.070 31.752 29.700 -0.031 0.000 1.277 63 E HN 0.676 nan 8.360 nan 0.000 0.455 64 A N 1.193 123.925 122.820 -0.147 0.000 2.587 64 A HA 0.656 4.976 4.320 0.000 0.000 0.293 64 A C -1.513 175.986 177.584 -0.143 0.000 1.087 64 A CA -0.688 51.173 52.037 -0.293 0.000 0.692 64 A CB 2.093 20.686 19.000 -0.678 0.000 1.291 64 A HN 0.698 nan 8.150 nan 0.000 0.407 65 E N 0.960 121.093 120.200 -0.112 0.000 2.218 65 E HA 0.512 4.862 4.350 0.000 0.000 0.263 65 E C -1.752 174.941 176.600 0.155 0.000 0.879 65 E CA -0.529 55.886 56.400 0.024 0.000 0.762 65 E CB 1.087 30.778 29.700 -0.015 0.000 1.166 65 E HN 0.560 nan 8.360 nan 0.000 0.415 66 F N 4.006 123.981 119.950 0.042 0.000 2.438 66 F HA 0.359 4.886 4.527 0.000 0.000 0.356 66 F C -0.514 175.238 175.800 -0.079 0.000 1.099 66 F CA -0.216 57.770 58.000 -0.025 0.000 1.185 66 F CB 1.476 40.028 39.000 -0.747 0.000 1.115 66 F HN 0.277 nan 8.300 nan 0.000 0.526 67 S N 6.456 121.684 115.700 -0.787 0.000 2.664 67 S HA 0.212 4.682 4.470 0.000 0.000 0.262 67 S C 0.815 174.971 174.600 -0.739 0.000 1.229 67 S CA -0.756 57.042 58.200 -0.671 0.000 1.151 67 S CB 0.671 63.671 63.200 -0.333 0.000 1.054 67 S HN 0.941 nan 8.310 nan 0.000 0.483 68 K N 3.420 123.292 120.400 -0.880 0.000 2.032 68 K HA -0.131 4.189 4.320 0.000 0.000 0.209 68 K C 2.065 178.553 176.600 -0.187 0.000 1.048 68 K CA 2.588 58.665 56.287 -0.349 0.000 0.927 68 K CB -0.402 32.060 32.500 -0.064 0.000 0.712 68 K HN 0.669 nan 8.250 nan 0.000 0.441 69 S N 0.443 116.034 115.700 -0.181 0.000 2.351 69 S HA -0.221 4.249 4.470 0.000 0.000 0.220 69 S C 1.952 176.467 174.600 -0.141 0.000 1.035 69 S CA 1.646 59.771 58.200 -0.124 0.000 1.031 69 S CB -0.925 62.215 63.200 -0.100 0.000 0.928 69 S HN 0.504 nan 8.310 nan 0.000 0.433 70 N N 0.970 119.569 118.700 -0.167 0.000 2.494 70 N HA 0.037 4.777 4.740 0.000 0.000 0.182 70 N C -0.115 175.275 175.510 -0.200 0.000 1.076 70 N CA 0.775 53.734 53.050 -0.152 0.000 0.908 70 N CB -0.369 38.033 38.487 -0.141 0.000 0.967 70 N HN 0.377 nan 8.380 nan 0.000 0.449 71 S N -1.000 114.530 115.700 -0.283 0.000 3.749 71 S HA -0.158 4.312 4.470 0.000 0.000 0.348 71 S C -0.389 174.014 174.600 -0.328 0.000 1.045 71 S CA 0.674 58.546 58.200 -0.547 0.000 1.051 71 S CB -2.106 60.733 63.200 -0.603 0.000 0.898 71 S HN 0.715 nan 8.310 nan 0.000 0.472 72 S N -0.112 115.540 115.700 -0.080 0.000 2.671 72 S HA 0.896 5.366 4.470 0.000 0.000 0.299 72 S C -0.895 173.846 174.600 0.235 0.000 1.116 72 S CA -0.851 57.352 58.200 0.004 0.000 0.912 72 S CB 2.079 64.962 63.200 -0.528 0.000 1.130 72 S HN 0.558 nan 8.310 nan 0.000 0.501 73 F N 1.389 121.415 119.950 0.127 0.000 2.706 73 F HA 0.364 4.891 4.527 0.000 0.000 0.365 73 F C -0.517 175.612 175.800 0.549 0.000 1.469 73 F CA -0.555 57.616 58.000 0.284 0.000 1.110 73 F CB 0.004 39.195 39.000 0.318 0.000 1.893 73 F HN 0.843 nan 8.300 nan 0.000 0.573 74 H N 1.643 120.850 119.070 0.229 0.000 2.815 74 H HA 0.338 4.894 4.556 0.000 0.000 0.350 74 H C -0.423 174.820 175.328 -0.142 0.000 1.080 74 H CA -0.594 55.538 56.048 0.139 0.000 1.433 74 H CB 1.544 31.341 29.762 0.058 0.000 1.432 74 H HN 0.333 nan 8.280 nan 0.000 0.592 75 L N 2.445 123.518 121.223 -0.251 0.000 2.360 75 L HA 0.441 4.781 4.340 0.000 0.000 0.271 75 L C -0.295 176.357 176.870 -0.363 0.000 1.057 75 L CA -0.299 54.126 54.840 -0.692 0.000 0.803 75 L CB 1.161 42.246 42.059 -1.623 0.000 1.207 75 L HN 0.669 nan 8.230 nan 0.000 0.445 76 R N 2.921 123.268 120.500 -0.255 0.000 2.643 76 R HA 0.506 4.846 4.340 0.000 0.000 0.269 76 R C -1.812 174.380 176.300 -0.179 0.000 1.037 76 R CA -0.856 55.137 56.100 -0.179 0.000 0.894 76 R CB 1.550 31.766 30.300 -0.139 0.000 1.238 76 R HN 0.705 nan 8.270 nan 0.000 0.459 77 K N 1.975 122.215 120.400 -0.268 0.000 2.513 77 K HA 0.487 4.807 4.320 0.000 0.000 0.251 77 K C -0.179 176.240 176.600 -0.302 0.000 0.939 77 K CA -0.193 55.832 56.287 -0.438 0.000 0.793 77 K CB 1.926 33.957 32.500 -0.782 0.000 1.241 77 K HN 0.640 nan 8.250 nan 0.000 0.431 78 A N 2.217 124.881 122.820 -0.260 0.000 1.968 78 A HA 0.023 4.343 4.320 0.000 0.000 0.217 78 A C 0.627 178.092 177.584 -0.199 0.000 1.169 78 A CA 1.314 53.238 52.037 -0.188 0.000 0.638 78 A CB -0.024 18.890 19.000 -0.144 0.000 0.812 78 A HN 0.459 nan 8.150 nan 0.000 0.446 79 S N -0.322 115.218 115.700 -0.267 0.000 2.737 79 S HA 0.472 4.942 4.470 0.000 0.000 0.269 79 S C -0.583 173.701 174.600 -0.526 0.000 1.150 79 S CA -0.259 57.754 58.200 -0.311 0.000 1.077 79 S CB 0.724 63.787 63.200 -0.229 0.000 1.075 79 S HN 0.952 nan 8.310 nan 0.000 0.476 80 V N 3.486 123.138 119.914 -0.436 0.000 2.834 80 V HA 0.720 4.840 4.120 0.000 0.000 0.301 80 V C -0.242 175.551 176.094 -0.502 0.000 1.066 80 V CA -0.177 61.872 62.300 -0.418 0.000 1.052 80 V CB 0.882 32.589 31.823 -0.193 0.000 1.021 80 V HN 0.878 nan 8.190 nan 0.000 0.480 81 H N 2.105 121.173 119.070 -0.003 0.000 2.869 81 H HA 0.557 5.114 4.556 0.000 0.000 0.342 81 H C 0.836 176.190 175.328 0.043 0.000 1.250 81 H CA -0.744 55.311 56.048 0.011 0.000 1.217 81 H CB 1.726 31.491 29.762 0.005 0.000 1.917 81 H HN 0.558 nan 8.280 nan 0.000 0.586 82 R N 0.179 120.787 120.500 0.180 0.000 2.105 82 R HA -0.109 4.231 4.340 0.000 0.000 0.239 82 R C 1.892 178.274 176.300 0.137 0.000 1.135 82 R CA 1.719 57.891 56.100 0.120 0.000 0.967 82 R CB -0.070 30.277 30.300 0.080 0.000 0.861 82 R HN 0.429 nan 8.270 nan 0.000 0.442 83 S N 1.020 116.804 115.700 0.141 0.000 2.420 83 S HA -0.141 4.329 4.470 0.000 0.000 0.237 83 S C 0.976 175.725 174.600 0.248 0.000 1.023 83 S CA 1.358 59.630 58.200 0.120 0.000 0.991 83 S CB -0.189 63.061 63.200 0.083 0.000 0.792 83 S HN 0.350 nan 8.310 nan 0.000 0.488 84 D N 1.438 122.021 120.400 0.304 0.000 2.363 84 D HA 0.082 4.722 4.640 0.000 0.000 0.220 84 D C 0.148 176.720 176.300 0.453 0.000 0.994 84 D CA 0.268 54.540 54.000 0.454 0.000 0.890 84 D CB -0.129 40.882 40.800 0.352 0.000 0.906 84 D HN 0.193 nan 8.370 nan 0.000 0.530 85 S N 0.542 116.428 115.700 0.311 0.000 2.498 85 S HA 0.427 4.897 4.470 0.000 0.000 0.281 85 S C 0.345 175.105 174.600 0.267 0.000 1.265 85 S CA -0.186 58.166 58.200 0.252 0.000 1.071 85 S CB 0.793 64.091 63.200 0.164 0.000 0.894 85 S HN 0.375 nan 8.310 nan 0.000 0.491 86 A N 3.439 126.378 122.820 0.199 0.000 2.428 86 A HA 0.604 4.924 4.320 0.000 0.000 0.304 86 A C -1.591 175.921 177.584 -0.120 0.000 1.085 86 A CA -0.703 51.312 52.037 -0.036 0.000 0.605 86 A CB 0.577 19.351 19.000 -0.376 0.000 1.393 86 A HN 0.512 nan 8.150 nan 0.000 0.541 87 V N 0.911 120.638 119.914 -0.312 0.000 2.370 87 V HA 0.512 4.632 4.120 0.000 0.000 0.283 87 V C -1.374 174.388 176.094 -0.554 0.000 1.023 87 V CA -0.187 61.927 62.300 -0.311 0.000 0.857 87 V CB 0.735 32.404 31.823 -0.257 0.000 0.985 87 V HN 0.627 nan 8.190 nan 0.000 0.443 88 Y N 4.540 124.653 120.300 -0.312 0.000 2.328 88 Y HA 0.627 5.177 4.550 0.000 0.000 0.337 88 Y C -0.283 175.536 175.900 -0.134 0.000 1.008 88 Y CA -0.677 57.356 58.100 -0.112 0.000 1.129 88 Y CB 1.254 39.722 38.460 0.013 0.000 1.185 88 Y HN 0.496 nan 8.280 nan 0.000 0.476 89 F N 2.108 122.323 119.950 0.441 0.000 2.458 89 F HA 0.465 4.992 4.527 0.000 0.000 0.336 89 F C 0.004 175.884 175.800 0.132 0.000 1.114 89 F CA -0.992 57.200 58.000 0.321 0.000 0.987 89 F CB 1.130 40.331 39.000 0.335 0.000 1.130 89 F HN 0.420 nan 8.300 nan 0.000 0.458 90 c N 3.532 122.052 118.600 -0.134 0.000 2.350 90 c HA 0.939 5.509 4.570 0.000 0.000 0.348 90 c C -0.270 173.729 174.090 -0.152 0.000 1.260 90 c CA -0.169 55.726 56.329 -0.724 0.000 1.966 90 c CB -0.645 41.354 42.510 -0.853 0.000 2.380 90 c HN 0.938 nan 8.230 nan 0.000 0.535 91 A N 4.547 127.300 122.820 -0.112 0.000 2.520 91 A HA 0.717 5.037 4.320 0.000 0.000 0.298 91 A C -1.319 176.254 177.584 -0.017 0.000 1.051 91 A CA -0.404 51.550 52.037 -0.139 0.000 0.690 91 A CB 1.489 20.211 19.000 -0.464 0.000 1.281 91 A HN 1.340 nan 8.150 nan 0.000 0.402 92 V N 1.697 121.540 119.914 -0.119 0.000 2.604 92 V HA 0.672 4.792 4.120 0.000 0.000 0.305 92 V C 0.646 176.638 176.094 -0.169 0.000 1.043 92 V CA -0.135 62.081 62.300 -0.141 0.000 0.888 92 V CB 1.893 33.531 31.823 -0.308 0.000 0.995 92 V HN 1.172 nan 8.190 nan 0.000 0.429 100 P HA 0.240 nan 4.420 nan 0.000 0.265 100 P C -2.613 174.728 177.300 0.068 0.000 1.222 100 P CA -0.488 62.702 63.100 0.149 0.000 0.767 100 P CB -0.068 31.689 31.700 0.095 0.000 0.801 101 P HA 0.059 nan 4.420 nan 0.000 0.269 101 P C -1.471 175.815 177.300 -0.024 0.000 1.215 101 P CA -0.874 62.220 63.100 -0.011 0.000 0.780 101 P CB -0.593 31.074 31.700 -0.055 0.000 0.898 102 P HA 0.136 nan 4.420 nan 0.000 0.253 102 P C -0.508 176.746 177.300 -0.077 0.000 1.459 102 P CA 0.342 63.399 63.100 -0.073 0.000 0.908 102 P CB 0.245 31.902 31.700 -0.071 0.000 1.470 103 L N 0.218 121.405 121.223 -0.061 0.000 2.399 103 L HA 0.406 4.746 4.340 0.000 0.000 0.266 103 L C 0.536 177.331 176.870 -0.125 0.000 1.114 103 L CA -0.862 53.933 54.840 -0.076 0.000 0.804 103 L CB 1.158 43.193 42.059 -0.041 0.000 1.146 103 L HN -0.054 nan 8.230 nan 0.000 0.451 104 L N 1.380 122.493 121.223 -0.185 0.000 2.362 104 L HA 0.447 4.787 4.340 0.000 0.000 0.275 104 L C -0.625 176.047 176.870 -0.330 0.000 0.998 104 L CA -0.220 54.420 54.840 -0.332 0.000 0.820 104 L CB 2.218 43.961 42.059 -0.527 0.000 1.270 104 L HN 0.581 nan 8.230 nan 0.000 0.415 105 T N 3.990 118.348 114.554 -0.326 0.000 2.756 105 T HA 0.457 4.807 4.350 0.000 0.000 0.290 105 T C -0.431 174.086 174.700 -0.305 0.000 0.985 105 T CA -0.173 61.802 62.100 -0.208 0.000 0.955 105 T CB 0.368 69.185 68.868 -0.085 0.000 0.930 105 T HN 0.117 nan 8.240 nan 0.000 0.451 106 F N 1.565 121.450 119.950 -0.109 0.000 2.371 106 F HA 0.587 5.114 4.527 0.000 0.000 0.329 106 F C 1.360 177.167 175.800 0.011 0.000 1.107 106 F CA -0.240 57.701 58.000 -0.099 0.000 1.137 106 F CB 0.779 39.618 39.000 -0.269 0.000 1.214 106 F HN 0.616 nan 8.300 nan 0.000 0.536 107 G N -0.185 108.814 108.800 0.330 0.000 2.557 107 G HA2 0.325 4.285 3.960 0.000 0.000 0.292 107 G HA3 0.325 4.285 3.960 0.000 0.000 0.292 107 G C 0.471 175.592 174.900 0.368 0.000 1.237 107 G CA -0.201 45.061 45.100 0.270 0.000 0.978 107 G HN 0.683 nan 8.290 nan 0.000 0.498 108 S N -1.193 114.661 115.700 0.256 0.000 2.555 108 S HA 0.344 4.814 4.470 0.000 0.000 0.230 108 S C 1.339 176.104 174.600 0.275 0.000 0.978 108 S CA 0.561 58.907 58.200 0.243 0.000 0.934 108 S CB -0.712 62.573 63.200 0.142 0.000 0.766 108 S HN 2.299 nan 8.310 nan 0.000 0.533 109 G N -0.181 108.736 108.800 0.195 0.000 2.733 109 G HA2 -0.005 3.955 3.960 0.000 0.000 0.686 109 G HA3 -0.005 3.955 3.960 0.000 0.000 0.686 109 G C -0.633 174.166 174.900 -0.169 0.000 1.373 109 G CA -0.486 44.404 45.100 -0.351 0.000 0.838 109 G HN 0.509 nan 8.290 nan 0.000 0.588 110 T N 1.320 115.756 114.554 -0.197 0.000 2.879 110 T HA 0.517 4.867 4.350 0.000 0.000 0.290 110 T C 0.078 174.767 174.700 -0.017 0.000 0.993 110 T CA -0.620 61.463 62.100 -0.029 0.000 0.975 110 T CB 1.722 70.634 68.868 0.073 0.000 0.981 110 T HN 0.729 nan 8.240 nan 0.000 0.439 111 K N 3.072 123.471 120.400 -0.002 0.000 2.276 111 K HA 0.553 4.873 4.320 0.000 0.000 0.285 111 K C -0.887 175.754 176.600 0.068 0.000 1.062 111 K CA -0.463 55.840 56.287 0.026 0.000 0.918 111 K CB 0.525 33.034 32.500 0.015 0.000 1.055 111 K HN 0.325 nan 8.250 nan 0.000 0.477 112 V N 6.816 126.810 119.914 0.133 0.000 2.398 112 V HA 0.396 4.516 4.120 0.000 0.000 0.286 112 V C -0.191 175.968 176.094 0.109 0.000 1.026 112 V CA -0.743 61.626 62.300 0.115 0.000 0.868 112 V CB 1.279 33.188 31.823 0.144 0.000 0.982 112 V HN 0.672 nan 8.190 nan 0.000 0.443 113 I N 5.307 125.916 120.570 0.064 0.000 2.389 113 I HA 0.494 4.664 4.170 0.000 0.000 0.288 113 I C -0.527 175.616 176.117 0.044 0.000 0.999 113 I CA -0.772 60.563 61.300 0.059 0.000 1.129 113 I CB 1.952 39.977 38.000 0.041 0.000 1.288 113 I HN 0.360 nan 8.210 nan 0.000 0.444 114 V N 7.566 127.513 119.914 0.055 0.000 2.459 114 V HA 0.527 4.647 4.120 0.000 0.000 0.295 114 V C 0.033 176.149 176.094 0.037 0.000 1.029 114 V CA -0.445 61.878 62.300 0.039 0.000 0.874 114 V CB 1.749 33.602 31.823 0.050 0.000 0.985 114 V HN 0.561 nan 8.190 nan 0.000 0.438 115 L N 0.000 121.237 121.223 0.023 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.853 54.840 0.021 0.000 0.813 115 L CB 0.000 42.066 42.059 0.012 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502