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_d 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 0.146 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 0.128 0.000 0.593 3 V N 1.756 121.736 119.914 0.110 0.000 2.823 3 V HA 0.979 5.099 4.120 -0.000 0.000 0.312 3 V C -0.481 175.684 176.094 0.117 0.000 1.072 3 V CA -0.494 61.883 62.300 0.127 0.000 0.937 3 V CB 1.855 33.720 31.823 0.070 0.000 1.013 3 V HN 0.752 nan 8.190 nan 0.000 0.430 4 T N 3.787 118.421 114.554 0.133 0.000 2.879 4 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 4 T C -0.749 174.032 174.700 0.135 0.000 0.993 4 T CA -0.341 61.832 62.100 0.121 0.000 0.975 4 T CB 1.438 70.370 68.868 0.106 0.000 0.981 4 T HN 0.848 nan 8.240 nan 0.000 0.439 5 Q N 3.558 123.433 119.800 0.125 0.000 2.462 5 Q HA 0.234 4.574 4.340 -0.000 0.000 0.247 5 Q C -1.505 174.559 176.000 0.106 0.000 1.044 5 Q CA -2.124 53.762 55.803 0.138 0.000 0.803 5 Q CB 1.657 30.482 28.738 0.145 0.000 1.190 5 Q HN 0.423 nan 8.270 nan 0.000 0.507 6 P HA -0.169 nan 4.420 nan 0.000 0.219 6 P C -0.437 176.892 177.300 0.049 0.000 1.146 6 P CA 1.169 64.307 63.100 0.064 0.000 0.808 6 P CB 0.446 32.178 31.700 0.054 0.000 0.779 7 D N -0.539 119.890 120.400 0.049 0.000 2.303 7 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 7 D C 0.931 177.255 176.300 0.040 0.000 1.068 7 D CA -0.331 53.690 54.000 0.035 0.000 0.830 7 D CB 2.212 43.023 40.800 0.018 0.000 1.109 7 D HN -0.060 nan 8.370 nan 0.000 0.496 8 A N 3.747 126.587 122.820 0.033 0.000 1.854 8 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 8 A C 1.123 178.720 177.584 0.022 0.000 1.192 8 A CA 1.033 53.088 52.037 0.030 0.000 0.611 8 A CB 0.249 19.267 19.000 0.029 0.000 0.832 8 A HN 0.438 nan 8.150 nan 0.000 0.442 9 R N -1.545 118.967 120.500 0.020 0.000 2.740 9 R HA 0.631 4.971 4.340 -0.000 0.000 0.282 9 R C -1.976 174.331 176.300 0.012 0.000 0.969 9 R CA -0.415 55.696 56.100 0.018 0.000 0.918 9 R CB 2.414 32.724 30.300 0.017 0.000 1.175 9 R HN 0.128 nan 8.270 nan 0.000 0.464 10 V N 1.433 121.353 119.914 0.010 0.000 2.808 10 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 10 V C -0.760 175.333 176.094 -0.002 0.000 1.099 10 V CA -0.663 61.634 62.300 -0.004 0.000 0.920 10 V CB 2.546 34.356 31.823 -0.022 0.000 1.014 10 V HN 0.778 nan 8.190 nan 0.000 0.425 11 T N 4.098 118.647 114.554 -0.008 0.000 2.824 11 T HA 0.757 5.107 4.350 -0.000 0.000 0.282 11 T C -0.655 174.035 174.700 -0.017 0.000 0.993 11 T CA -0.484 61.614 62.100 -0.004 0.000 0.967 11 T CB 1.622 70.491 68.868 0.001 0.000 0.960 11 T HN 0.795 nan 8.240 nan 0.000 0.441 12 V N 0.358 120.261 119.914 -0.018 0.000 2.925 12 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 12 V C -0.114 175.965 176.094 -0.025 0.000 1.104 12 V CA -1.069 61.212 62.300 -0.033 0.000 0.954 12 V CB 2.039 33.828 31.823 -0.056 0.000 1.022 12 V HN 0.759 nan 8.190 nan 0.000 0.427 13 S N 1.923 117.605 115.700 -0.029 0.000 2.528 13 S HA 0.245 4.715 4.470 -0.000 0.000 0.277 13 S C 0.112 174.694 174.600 -0.030 0.000 1.297 13 S CA -0.147 58.040 58.200 -0.021 0.000 1.052 13 S CB 0.586 63.774 63.200 -0.021 0.000 0.917 13 S HN 1.010 nan 8.310 nan 0.000 0.492 14 E N 1.313 121.506 120.200 -0.012 0.000 2.502 14 E HA 0.198 4.548 4.350 -0.000 0.000 0.261 14 E C 1.266 177.849 176.600 -0.028 0.000 0.974 14 E CA 0.884 57.278 56.400 -0.009 0.000 0.936 14 E CB -0.108 29.614 29.700 0.036 0.000 0.926 14 E HN 0.892 nan 8.360 nan 0.000 0.459 15 G N 2.296 111.044 108.800 -0.087 0.000 2.234 15 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.235 15 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.235 15 G C 0.287 175.120 174.900 -0.113 0.000 0.997 15 G CA 0.091 45.137 45.100 -0.091 0.000 0.623 15 G HN 0.916 nan 8.290 nan 0.000 0.514 16 A N 0.250 123.007 122.820 -0.106 0.000 2.257 16 A HA 0.815 5.135 4.320 -0.000 0.000 0.289 16 A C 0.805 178.307 177.584 -0.137 0.000 1.095 16 A CA 0.844 52.821 52.037 -0.100 0.000 0.836 16 A CB 0.641 19.596 19.000 -0.075 0.000 1.111 16 A HN 1.005 nan 8.150 nan 0.000 0.497 17 S N -0.801 114.825 115.700 -0.124 0.000 2.601 17 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 17 S C -0.468 174.045 174.600 -0.146 0.000 1.305 17 S CA -0.219 57.893 58.200 -0.146 0.000 1.022 17 S CB 0.825 63.952 63.200 -0.122 0.000 0.940 17 S HN 0.678 nan 8.310 nan 0.000 0.525 18 L N 2.406 123.522 121.223 -0.178 0.000 2.365 18 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 18 L C -0.813 175.945 176.870 -0.186 0.000 1.000 18 L CA -0.083 54.651 54.840 -0.177 0.000 0.819 18 L CB 1.704 43.640 42.059 -0.205 0.000 1.284 18 L HN 0.638 nan 8.230 nan 0.000 0.418 19 Q N 5.244 124.941 119.800 -0.172 0.000 2.275 19 Q HA 0.453 4.793 4.340 -0.000 0.000 0.266 19 Q C -2.112 173.775 176.000 -0.189 0.000 1.002 19 Q CA -0.510 55.186 55.803 -0.178 0.000 0.761 19 Q CB 1.684 30.342 28.738 -0.133 0.000 1.255 19 Q HN 0.764 nan 8.270 nan 0.000 0.446 20 L N 3.971 125.050 121.223 -0.241 0.000 2.287 20 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 20 L C 0.168 177.004 176.870 -0.057 0.000 1.022 20 L CA -0.658 54.088 54.840 -0.158 0.000 0.814 20 L CB 1.446 43.364 42.059 -0.235 0.000 1.217 20 L HN 0.425 nan 8.230 nan 0.000 0.420 21 R N 1.715 122.170 120.500 -0.075 0.000 2.490 21 R HA 0.487 4.827 4.340 -0.000 0.000 0.278 21 R C -0.832 175.632 176.300 0.273 0.000 1.069 21 R CA -0.332 55.643 56.100 -0.208 0.000 1.080 21 R CB 1.645 31.703 30.300 -0.405 0.000 1.030 21 R HN 0.571 nan 8.270 nan 0.000 0.491 22 c N 3.150 122.095 118.600 0.577 0.000 2.607 22 c HA 0.398 4.968 4.570 -0.000 0.000 0.350 22 c C -1.329 173.045 174.090 0.472 0.000 1.101 22 c CA -0.852 55.772 56.329 0.491 0.000 1.282 22 c CB 0.935 43.725 42.510 0.468 0.000 1.825 22 c HN 0.687 nan 8.230 nan 0.000 0.460 23 K N 4.355 124.944 120.400 0.315 0.000 2.207 23 K HA 0.550 4.869 4.320 -0.000 0.000 0.255 23 K C -1.114 175.630 176.600 0.240 0.000 0.941 23 K CA -0.269 56.159 56.287 0.236 0.000 0.825 23 K CB 1.970 34.554 32.500 0.140 0.000 1.119 23 K HN 0.811 nan 8.250 nan 0.000 0.430 24 Y N -1.871 118.504 120.300 0.125 0.000 2.485 24 Y HA 0.595 5.145 4.550 -0.000 0.000 0.345 24 Y C -0.513 175.458 175.900 0.118 0.000 0.998 24 Y CA -1.126 57.042 58.100 0.113 0.000 1.059 24 Y CB 1.790 40.315 38.460 0.108 0.000 1.234 24 Y HN 0.442 nan 8.280 nan 0.000 0.461 25 S N 3.336 119.147 115.700 0.186 0.000 2.745 25 S HA 0.597 5.067 4.470 -0.000 0.000 0.283 25 S C -1.775 173.016 174.600 0.318 0.000 1.170 25 S CA -0.569 57.698 58.200 0.112 0.000 1.119 25 S CB 0.455 63.695 63.200 0.066 0.000 1.035 25 S HN 0.886 nan 8.310 nan 0.000 0.483 26 Y N 1.666 122.089 120.300 0.205 0.000 2.390 26 Y HA 0.436 4.986 4.550 -0.000 0.000 0.324 26 Y C 0.554 176.547 175.900 0.155 0.000 1.151 26 Y CA -0.565 57.644 58.100 0.183 0.000 1.053 26 Y CB 1.491 40.083 38.460 0.219 0.000 1.277 26 Y HN 0.550 nan 8.280 nan 0.000 0.432 27 S N 3.315 118.829 115.700 -0.311 0.000 2.345 27 S HA 0.053 4.523 4.470 -0.000 0.000 0.220 27 S C 1.146 175.608 174.600 -0.230 0.000 1.031 27 S CA 1.000 59.070 58.200 -0.217 0.000 0.996 27 S CB -0.331 62.742 63.200 -0.211 0.000 0.882 27 S HN 0.788 nan 8.310 nan 0.000 0.445 28 A N 1.562 124.068 122.820 -0.523 0.000 2.275 28 A HA 0.342 4.662 4.320 -0.000 0.000 0.276 28 A C 0.556 178.174 177.584 0.057 0.000 1.232 28 A CA -0.072 51.839 52.037 -0.210 0.000 0.814 28 A CB -0.523 18.367 19.000 -0.184 0.000 1.145 28 A HN 0.264 nan 8.150 nan 0.000 0.508 29 T N 3.022 117.600 114.554 0.040 0.000 2.793 29 T HA 0.329 4.679 4.350 -0.000 0.000 0.289 29 T C -2.243 172.284 174.700 -0.287 0.000 0.956 29 T CA -0.000 62.012 62.100 -0.147 0.000 1.177 29 T CB -0.148 68.561 68.868 -0.266 0.000 0.897 29 T HN 0.465 nan 8.240 nan 0.000 0.533 30 P HA 0.207 nan 4.420 nan 0.000 0.282 30 P C -1.302 175.491 177.300 -0.845 0.000 1.274 30 P CA -0.383 62.402 63.100 -0.525 0.000 0.770 30 P CB 0.262 31.626 31.700 -0.562 0.000 0.867 31 Y N 3.398 123.463 120.300 -0.392 0.000 2.478 31 Y HA 0.359 4.909 4.550 -0.000 0.000 0.329 31 Y C 0.577 176.183 175.900 -0.490 0.000 0.967 31 Y CA -0.790 57.067 58.100 -0.405 0.000 1.255 31 Y CB 1.118 39.464 38.460 -0.190 0.000 1.103 31 Y HN 0.133 nan 8.280 nan 0.000 0.497 32 L N 4.204 125.031 121.223 -0.660 0.000 2.334 32 L HA 0.640 4.980 4.340 -0.000 0.000 0.275 32 L C -0.908 175.597 176.870 -0.610 0.000 1.036 32 L CA -0.660 53.797 54.840 -0.637 0.000 0.807 32 L CB 0.998 42.376 42.059 -1.134 0.000 1.231 32 L HN 0.386 nan 8.230 nan 0.000 0.438 33 F N -0.489 119.490 119.950 0.048 0.000 2.643 33 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 33 F C -1.039 174.884 175.800 0.204 0.000 1.096 33 F CA -0.994 57.133 58.000 0.211 0.000 0.953 33 F CB 1.496 40.582 39.000 0.143 0.000 1.345 33 F HN 0.271 nan 8.300 nan 0.000 0.468 34 W N 1.032 122.564 121.300 0.387 0.000 2.781 34 W HA 0.634 5.294 4.660 -0.000 0.000 0.333 34 W C -1.655 174.930 176.519 0.109 0.000 1.047 34 W CA -0.509 57.000 57.345 0.273 0.000 1.236 34 W CB 1.585 31.107 29.460 0.103 0.000 1.394 34 W HN 0.268 nan 8.180 nan 0.000 0.466 35 Y N 2.247 122.834 120.300 0.480 0.000 2.468 35 Y HA 0.652 5.202 4.550 -0.000 0.000 0.342 35 Y C -0.256 175.756 175.900 0.186 0.000 1.021 35 Y CA -1.223 57.065 58.100 0.314 0.000 1.079 35 Y CB 1.933 40.608 38.460 0.359 0.000 1.226 35 Y HN 0.095 nan 8.280 nan 0.000 0.460 36 V N 3.606 123.554 119.914 0.056 0.000 2.513 36 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 36 V C -1.195 174.661 176.094 -0.396 0.000 1.035 36 V CA -0.458 61.567 62.300 -0.458 0.000 0.889 36 V CB 1.762 33.124 31.823 -0.768 0.000 0.988 36 V HN 0.876 nan 8.190 nan 0.000 0.440 37 Q N 5.029 124.531 119.800 -0.496 0.000 2.347 37 Q HA 0.426 4.766 4.340 -0.000 0.000 0.265 37 Q C -1.993 173.798 176.000 -0.348 0.000 1.024 37 Q CA -0.606 55.032 55.803 -0.276 0.000 0.731 37 Q CB 1.317 30.068 28.738 0.022 0.000 1.245 37 Q HN 0.795 nan 8.270 nan 0.000 0.472 38 Y N 3.563 123.837 120.300 -0.044 0.000 2.309 38 Y HA 0.310 4.860 4.550 -0.000 0.000 0.327 38 Y C -1.855 174.041 175.900 -0.007 0.000 1.172 38 Y CA -2.179 55.905 58.100 -0.028 0.000 1.280 38 Y CB 0.260 38.715 38.460 -0.008 0.000 1.234 38 Y HN 0.593 nan 8.280 nan 0.000 0.512 39 P HA -0.147 nan 4.420 nan 0.000 0.264 39 P C -0.337 177.007 177.300 0.073 0.000 1.156 39 P CA 0.947 64.099 63.100 0.087 0.000 0.756 39 P CB 0.255 32.003 31.700 0.080 0.000 0.764 40 R N -0.381 120.146 120.500 0.045 0.000 3.627 40 R HA -0.245 4.095 4.340 -0.000 0.000 0.281 40 R C 0.055 176.376 176.300 0.036 0.000 1.140 40 R CA 0.824 56.943 56.100 0.032 0.000 0.761 40 R CB -1.838 28.478 30.300 0.028 0.000 1.181 40 R HN 0.640 nan 8.270 nan 0.000 0.472 41 Q N -1.423 118.403 119.800 0.043 0.000 2.495 41 Q HA 0.549 4.889 4.340 -0.000 0.000 0.287 41 Q C 0.274 176.285 176.000 0.018 0.000 1.078 41 Q CA -0.415 55.417 55.803 0.047 0.000 0.793 41 Q CB 2.272 31.071 28.738 0.102 0.000 1.459 41 Q HN 0.232 nan 8.270 nan 0.000 0.422 42 G N 0.908 109.715 108.800 0.012 0.000 2.599 42 G HA2 0.445 4.405 3.960 -0.000 0.000 0.264 42 G HA3 0.445 4.405 3.960 -0.000 0.000 0.264 42 G C -2.551 172.345 174.900 -0.007 0.000 1.200 42 G CA -0.882 44.203 45.100 -0.026 0.000 0.896 42 G HN 0.261 nan 8.290 nan 0.000 0.536 43 P HA 0.236 nan 4.420 nan 0.000 0.276 43 P C -0.702 176.735 177.300 0.229 0.000 1.230 43 P CA 0.055 63.182 63.100 0.045 0.000 0.776 43 P CB 0.913 32.511 31.700 -0.171 0.000 0.888 44 Q N 1.336 121.302 119.800 0.277 0.000 2.337 44 Q HA 0.468 4.808 4.340 -0.000 0.000 0.266 44 Q C -0.838 175.265 176.000 0.171 0.000 1.023 44 Q CA -1.077 54.871 55.803 0.242 0.000 0.829 44 Q CB 1.715 30.539 28.738 0.144 0.000 1.306 44 Q HN 0.296 nan 8.270 nan 0.000 0.449 45 L N 2.700 123.918 121.223 -0.009 0.000 2.455 45 L HA 0.003 4.343 4.340 -0.000 0.000 0.272 45 L C -0.316 176.470 176.870 -0.140 0.000 1.174 45 L CA 0.572 55.183 54.840 -0.382 0.000 0.869 45 L CB 0.403 42.297 42.059 -0.275 0.000 1.130 45 L HN 0.770 nan 8.230 nan 0.000 0.474 46 L N 5.177 126.320 121.223 -0.133 0.000 2.356 46 L HA 0.411 4.751 4.340 -0.000 0.000 0.193 46 L C -0.270 176.613 176.870 0.023 0.000 1.087 46 L CA 0.907 55.725 54.840 -0.037 0.000 0.817 46 L CB 0.012 42.020 42.059 -0.086 0.000 1.035 46 L HN 0.694 nan 8.230 nan 0.000 0.482 47 L N -3.208 118.056 121.223 0.068 0.000 2.720 47 L HA 0.571 4.911 4.340 -0.000 0.000 0.261 47 L C -1.100 175.871 176.870 0.168 0.000 1.046 47 L CA -1.116 53.787 54.840 0.105 0.000 0.886 47 L CB 1.390 43.521 42.059 0.120 0.000 1.493 47 L HN 0.098 nan 8.230 nan 0.000 0.407 48 K N -0.323 120.122 120.400 0.076 0.000 2.536 48 K HA 0.706 5.026 4.320 -0.000 0.000 0.269 48 K C -2.129 174.377 176.600 -0.156 0.000 0.965 48 K CA -0.805 55.406 56.287 -0.128 0.000 0.860 48 K CB 2.597 34.855 32.500 -0.403 0.000 1.423 48 K HN 0.745 nan 8.250 nan 0.000 0.438 49 Y N 1.898 121.908 120.300 -0.482 0.000 2.346 49 Y HA 0.358 4.908 4.550 -0.000 0.000 0.332 49 Y C -1.023 174.646 175.900 -0.384 0.000 0.985 49 Y CA -0.582 57.268 58.100 -0.417 0.000 1.112 49 Y CB 1.091 39.309 38.460 -0.404 0.000 1.170 49 Y HN 0.685 nan 8.280 nan 0.000 0.447 50 Y N 2.312 121.923 120.300 -1.148 0.000 2.453 50 Y HA 0.376 4.926 4.550 -0.000 0.000 0.273 50 Y C 0.954 176.104 175.900 -1.249 0.000 1.130 50 Y CA 0.440 58.016 58.100 -0.873 0.000 1.271 50 Y CB -0.252 38.006 38.460 -0.337 0.000 1.253 50 Y HN 0.576 nan 8.280 nan 0.000 0.512 51 S N -1.982 113.309 115.700 -0.682 0.000 2.752 51 S HA 0.691 5.161 4.470 -0.000 0.000 0.284 51 S C 0.300 174.919 174.600 0.031 0.000 1.189 51 S CA -0.397 57.621 58.200 -0.304 0.000 0.835 51 S CB 1.789 64.925 63.200 -0.107 0.000 1.192 51 S HN 0.997 nan 8.310 nan 0.000 0.506 52 G N 1.133 110.025 108.800 0.153 0.000 2.498 52 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.251 52 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.251 52 G C -0.569 174.473 174.900 0.237 0.000 1.170 52 G CA 0.303 45.502 45.100 0.165 0.000 0.944 52 G HN 1.182 nan 8.290 nan 0.000 0.567 53 D N 2.877 123.387 120.400 0.183 0.000 2.502 53 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 53 D C 0.076 176.510 176.300 0.223 0.000 1.188 53 D CA -0.583 53.516 54.000 0.164 0.000 0.890 53 D CB 1.059 41.931 40.800 0.119 0.000 1.140 53 D HN 0.187 nan 8.370 nan 0.000 0.505 54 P HA -0.083 nan 4.420 nan 0.000 0.230 54 P C 0.050 177.392 177.300 0.068 0.000 1.158 54 P CA 0.268 63.412 63.100 0.074 0.000 0.769 54 P CB 0.410 32.146 31.700 0.060 0.000 0.807 55 V N 2.375 122.347 119.914 0.097 0.000 2.334 55 V HA 0.208 4.328 4.120 -0.000 0.000 0.281 55 V C 0.446 176.608 176.094 0.112 0.000 1.016 55 V CA -0.930 61.421 62.300 0.085 0.000 0.832 55 V CB 1.760 33.610 31.823 0.046 0.000 0.999 55 V HN -0.091 nan 8.190 nan 0.000 0.439 56 V N 2.736 122.734 119.914 0.140 0.000 2.630 56 V HA 0.695 4.815 4.120 -0.000 0.000 0.305 56 V C -0.454 175.688 176.094 0.081 0.000 1.046 56 V CA -0.647 61.736 62.300 0.139 0.000 0.934 56 V CB 1.885 33.843 31.823 0.224 0.000 1.003 56 V HN 0.693 nan 8.190 nan 0.000 0.451 57 Q N 2.093 121.933 119.800 0.066 0.000 2.245 57 Q HA 0.751 5.091 4.340 -0.000 0.000 0.256 57 Q C 0.135 176.176 176.000 0.067 0.000 0.942 57 Q CA 0.160 55.996 55.803 0.054 0.000 0.896 57 Q CB 2.045 30.808 28.738 0.041 0.000 1.272 57 Q HN 1.180 nan 8.270 nan 0.000 0.442 58 G N 0.039 108.893 108.800 0.091 0.000 3.042 58 G HA2 0.586 4.546 3.960 -0.000 0.000 0.278 58 G HA3 0.586 4.546 3.960 -0.000 0.000 0.278 58 G C -0.599 174.385 174.900 0.141 0.000 1.371 58 G CA -0.555 44.612 45.100 0.111 0.000 1.009 58 G HN 0.356 nan 8.290 nan 0.000 0.523 59 V N 0.181 120.187 119.914 0.153 0.000 3.237 59 V HA 0.149 4.269 4.120 -0.000 0.000 0.305 59 V C 0.935 177.200 176.094 0.285 0.000 1.096 59 V CA 0.202 62.605 62.300 0.171 0.000 1.130 59 V CB 0.702 32.615 31.823 0.151 0.000 1.048 59 V HN 0.908 nan 8.190 nan 0.000 0.484 60 N N 1.211 120.047 118.700 0.227 0.000 2.727 60 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 60 N C 0.776 176.314 175.510 0.047 0.000 1.048 60 N CA 1.069 54.254 53.050 0.226 0.000 0.714 60 N CB -1.190 37.563 38.487 0.443 0.000 0.959 60 N HN 1.574 nan 8.380 nan 0.000 0.544 61 G N -1.406 107.395 108.800 0.001 0.000 2.341 61 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.292 61 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.292 61 G C -0.141 174.587 174.900 -0.287 0.000 1.021 61 G CA 0.372 45.395 45.100 -0.129 0.000 0.905 61 G HN 0.431 nan 8.290 nan 0.000 0.508 62 F N 0.208 120.136 119.950 -0.037 0.000 2.450 62 F HA 0.651 5.178 4.527 -0.000 0.000 0.332 62 F C 0.554 176.294 175.800 -0.100 0.000 1.093 62 F CA -0.519 57.426 58.000 -0.091 0.000 1.003 62 F CB 1.758 40.716 39.000 -0.071 0.000 1.151 62 F HN 0.459 nan 8.300 nan 0.000 0.474 63 E N 1.593 121.824 120.200 0.051 0.000 2.412 63 E HA 0.877 5.227 4.350 -0.000 0.000 0.279 63 E C -1.983 174.539 176.600 -0.130 0.000 0.984 63 E CA -1.377 55.009 56.400 -0.024 0.000 0.788 63 E CB 2.169 31.849 29.700 -0.033 0.000 1.277 63 E HN 0.647 nan 8.360 nan 0.000 0.455 64 A N 1.251 123.979 122.820 -0.153 0.000 2.556 64 A HA 0.648 4.968 4.320 -0.000 0.000 0.294 64 A C -1.463 176.042 177.584 -0.130 0.000 1.091 64 A CA -0.713 51.140 52.037 -0.307 0.000 0.704 64 A CB 2.079 20.637 19.000 -0.736 0.000 1.300 64 A HN 0.703 nan 8.150 nan 0.000 0.406 65 E N 1.015 121.162 120.200 -0.088 0.000 2.216 65 E HA 0.496 4.845 4.350 -0.000 0.000 0.260 65 E C -1.745 174.985 176.600 0.217 0.000 0.880 65 E CA -0.520 55.916 56.400 0.061 0.000 0.765 65 E CB 1.028 30.729 29.700 0.003 0.000 1.174 65 E HN 0.552 nan 8.360 nan 0.000 0.417 66 F N 3.995 123.997 119.950 0.086 0.000 2.427 66 F HA 0.365 4.892 4.527 -0.000 0.000 0.352 66 F C -0.480 175.268 175.800 -0.086 0.000 1.100 66 F CA -0.278 57.703 58.000 -0.031 0.000 1.191 66 F CB 1.524 40.050 39.000 -0.790 0.000 1.128 66 F HN 0.276 nan 8.300 nan 0.000 0.533 67 S N 6.460 121.693 115.700 -0.777 0.000 2.664 67 S HA 0.211 4.681 4.470 -0.000 0.000 0.262 67 S C 0.812 174.962 174.600 -0.749 0.000 1.229 67 S CA -0.739 57.051 58.200 -0.683 0.000 1.151 67 S CB 0.602 63.609 63.200 -0.321 0.000 1.054 67 S HN 0.944 nan 8.310 nan 0.000 0.483 68 K N 3.330 123.157 120.400 -0.955 0.000 2.063 68 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 68 K C 2.046 178.536 176.600 -0.183 0.000 1.048 68 K CA 2.582 58.645 56.287 -0.374 0.000 0.928 68 K CB -0.384 32.058 32.500 -0.096 0.000 0.713 68 K HN 0.673 nan 8.250 nan 0.000 0.442 69 S N 0.481 116.069 115.700 -0.187 0.000 2.351 69 S HA -0.214 4.256 4.470 -0.000 0.000 0.220 69 S C 1.933 176.453 174.600 -0.133 0.000 1.035 69 S CA 1.603 59.729 58.200 -0.124 0.000 1.031 69 S CB -0.936 62.203 63.200 -0.102 0.000 0.928 69 S HN 0.495 nan 8.310 nan 0.000 0.433 70 N N 1.091 119.699 118.700 -0.155 0.000 2.512 70 N HA 0.026 4.766 4.740 -0.000 0.000 0.183 70 N C -0.145 175.263 175.510 -0.169 0.000 1.073 70 N CA 0.758 53.726 53.050 -0.136 0.000 0.911 70 N CB -0.457 37.952 38.487 -0.130 0.000 0.964 70 N HN 0.380 nan 8.380 nan 0.000 0.447 71 S N -0.956 114.608 115.700 -0.227 0.000 3.682 71 S HA -0.166 4.304 4.470 -0.000 0.000 0.354 71 S C -0.333 174.146 174.600 -0.202 0.000 1.034 71 S CA 0.697 58.632 58.200 -0.441 0.000 1.084 71 S CB -2.126 60.721 63.200 -0.589 0.000 0.903 71 S HN 0.713 nan 8.310 nan 0.000 0.470 72 S N -0.157 115.561 115.700 0.031 0.000 2.671 72 S HA 0.896 5.366 4.470 -0.000 0.000 0.299 72 S C -0.908 173.865 174.600 0.289 0.000 1.116 72 S CA -0.872 57.379 58.200 0.086 0.000 0.912 72 S CB 2.080 65.028 63.200 -0.419 0.000 1.130 72 S HN 0.588 nan 8.310 nan 0.000 0.501 73 F N 1.334 121.379 119.950 0.159 0.000 2.706 73 F HA 0.359 4.886 4.527 -0.000 0.000 0.365 73 F C -0.574 175.557 175.800 0.552 0.000 1.469 73 F CA -0.528 57.652 58.000 0.299 0.000 1.110 73 F CB -0.022 39.178 39.000 0.334 0.000 1.893 73 F HN 0.851 nan 8.300 nan 0.000 0.573 74 H N 1.816 121.036 119.070 0.249 0.000 2.815 74 H HA 0.327 4.883 4.556 -0.000 0.000 0.350 74 H C -0.362 174.868 175.328 -0.163 0.000 1.080 74 H CA -0.526 55.602 56.048 0.133 0.000 1.433 74 H CB 1.547 31.346 29.762 0.061 0.000 1.432 74 H HN 0.360 nan 8.280 nan 0.000 0.592 75 L N 2.652 123.695 121.223 -0.300 0.000 2.360 75 L HA 0.440 4.780 4.340 -0.000 0.000 0.271 75 L C -0.285 176.357 176.870 -0.380 0.000 1.057 75 L CA -0.287 54.121 54.840 -0.720 0.000 0.803 75 L CB 1.128 42.197 42.059 -1.651 0.000 1.207 75 L HN 0.670 nan 8.230 nan 0.000 0.445 76 R N 2.836 123.175 120.500 -0.267 0.000 2.643 76 R HA 0.495 4.835 4.340 -0.000 0.000 0.269 76 R C -1.815 174.362 176.300 -0.204 0.000 1.037 76 R CA -0.875 55.108 56.100 -0.196 0.000 0.894 76 R CB 1.536 31.746 30.300 -0.150 0.000 1.238 76 R HN 0.703 nan 8.270 nan 0.000 0.459 77 K N 1.974 122.199 120.400 -0.292 0.000 2.507 77 K HA 0.470 4.790 4.320 -0.000 0.000 0.251 77 K C -0.079 176.335 176.600 -0.310 0.000 0.943 77 K CA -0.169 55.848 56.287 -0.451 0.000 0.794 77 K CB 1.882 33.914 32.500 -0.781 0.000 1.188 77 K HN 0.654 nan 8.250 nan 0.000 0.428 78 A N 2.359 125.024 122.820 -0.258 0.000 1.930 78 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 78 A C 0.680 178.143 177.584 -0.201 0.000 1.175 78 A CA 1.408 53.332 52.037 -0.188 0.000 0.627 78 A CB -0.048 18.868 19.000 -0.141 0.000 0.815 78 A HN 0.464 nan 8.150 nan 0.000 0.443 79 S N -0.391 115.150 115.700 -0.265 0.000 2.737 79 S HA 0.470 4.940 4.470 -0.000 0.000 0.269 79 S C -0.565 173.719 174.600 -0.527 0.000 1.150 79 S CA -0.263 57.749 58.200 -0.313 0.000 1.077 79 S CB 0.700 63.759 63.200 -0.234 0.000 1.075 79 S HN 0.951 nan 8.310 nan 0.000 0.476 80 V N 3.522 123.171 119.914 -0.442 0.000 2.834 80 V HA 0.708 4.828 4.120 -0.000 0.000 0.301 80 V C -0.213 175.571 176.094 -0.517 0.000 1.066 80 V CA -0.139 61.907 62.300 -0.423 0.000 1.052 80 V CB 0.820 32.520 31.823 -0.205 0.000 1.021 80 V HN 0.867 nan 8.190 nan 0.000 0.480 81 H N 2.226 121.289 119.070 -0.011 0.000 2.824 81 H HA 0.557 5.113 4.556 -0.000 0.000 0.345 81 H C 0.848 176.198 175.328 0.037 0.000 1.252 81 H CA -0.741 55.310 56.048 0.006 0.000 1.246 81 H CB 1.714 31.476 29.762 0.001 0.000 1.908 81 H HN 0.556 nan 8.280 nan 0.000 0.601 82 R N 0.157 120.762 120.500 0.176 0.000 2.105 82 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 82 R C 1.920 178.298 176.300 0.130 0.000 1.135 82 R CA 1.684 57.853 56.100 0.115 0.000 0.967 82 R CB -0.067 30.279 30.300 0.076 0.000 0.861 82 R HN 0.422 nan 8.270 nan 0.000 0.442 83 S N 1.038 116.818 115.700 0.133 0.000 2.420 83 S HA -0.143 4.327 4.470 -0.000 0.000 0.237 83 S C 0.972 175.707 174.600 0.225 0.000 1.023 83 S CA 1.399 59.663 58.200 0.108 0.000 0.991 83 S CB -0.195 63.051 63.200 0.077 0.000 0.792 83 S HN 0.351 nan 8.310 nan 0.000 0.488 84 D N 1.404 121.978 120.400 0.291 0.000 2.363 84 D HA 0.087 4.727 4.640 -0.000 0.000 0.226 84 D C 0.121 176.693 176.300 0.453 0.000 1.020 84 D CA 0.257 54.526 54.000 0.448 0.000 0.892 84 D CB -0.124 40.883 40.800 0.345 0.000 0.900 84 D HN 0.184 nan 8.370 nan 0.000 0.531 85 S N 0.501 116.387 115.700 0.309 0.000 2.498 85 S HA 0.449 4.919 4.470 -0.000 0.000 0.281 85 S C 0.337 175.100 174.600 0.272 0.000 1.265 85 S CA -0.216 58.136 58.200 0.253 0.000 1.071 85 S CB 0.834 64.131 63.200 0.161 0.000 0.894 85 S HN 0.378 nan 8.310 nan 0.000 0.491 86 A N 3.467 126.414 122.820 0.212 0.000 2.428 86 A HA 0.611 4.931 4.320 -0.000 0.000 0.304 86 A C -1.597 175.931 177.584 -0.092 0.000 1.085 86 A CA -0.702 51.330 52.037 -0.008 0.000 0.605 86 A CB 0.548 19.364 19.000 -0.306 0.000 1.393 86 A HN 0.518 nan 8.150 nan 0.000 0.541 87 V N 0.730 120.468 119.914 -0.294 0.000 2.398 87 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 87 V C -1.370 174.394 176.094 -0.550 0.000 1.026 87 V CA -0.212 61.902 62.300 -0.311 0.000 0.868 87 V CB 0.826 32.461 31.823 -0.313 0.000 0.982 87 V HN 0.634 nan 8.190 nan 0.000 0.443 88 Y N 4.258 124.382 120.300 -0.294 0.000 2.331 88 Y HA 0.643 5.193 4.550 -0.000 0.000 0.338 88 Y C -0.324 175.529 175.900 -0.079 0.000 0.992 88 Y CA -0.700 57.349 58.100 -0.085 0.000 1.121 88 Y CB 1.419 39.908 38.460 0.048 0.000 1.184 88 Y HN 0.498 nan 8.280 nan 0.000 0.469 89 F N 2.065 122.273 119.950 0.430 0.000 2.469 89 F HA 0.483 5.010 4.527 -0.000 0.000 0.332 89 F C 0.041 175.897 175.800 0.093 0.000 1.103 89 F CA -0.989 57.196 58.000 0.308 0.000 0.979 89 F CB 1.141 40.349 39.000 0.346 0.000 1.137 89 F HN 0.419 nan 8.300 nan 0.000 0.463 90 c N 3.383 121.889 118.600 -0.156 0.000 2.358 90 c HA 0.946 5.516 4.570 -0.000 0.000 0.342 90 c C -0.311 173.667 174.090 -0.187 0.000 1.234 90 c CA -0.171 55.699 56.329 -0.765 0.000 1.969 90 c CB -0.524 41.425 42.510 -0.935 0.000 2.346 90 c HN 0.946 nan 8.230 nan 0.000 0.525 91 A N 4.363 127.098 122.820 -0.142 0.000 2.520 91 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 91 A C -1.362 176.211 177.584 -0.018 0.000 1.051 91 A CA -0.406 51.537 52.037 -0.157 0.000 0.690 91 A CB 1.496 20.214 19.000 -0.470 0.000 1.281 91 A HN 1.387 nan 8.150 nan 0.000 0.402 92 V N 1.557 121.400 119.914 -0.118 0.000 2.604 92 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 92 V C 0.637 176.633 176.094 -0.163 0.000 1.043 92 V CA -0.115 62.106 62.300 -0.132 0.000 0.888 92 V CB 1.886 33.529 31.823 -0.301 0.000 0.995 92 V HN 1.205 nan 8.190 nan 0.000 0.429 100 P HA 0.244 nan 4.420 nan 0.000 0.265 100 P C -2.623 174.717 177.300 0.066 0.000 1.222 100 P CA -0.493 62.695 63.100 0.146 0.000 0.767 100 P CB 0.034 31.792 31.700 0.097 0.000 0.801 101 P HA 0.073 nan 4.420 nan 0.000 0.269 101 P C -1.485 175.802 177.300 -0.022 0.000 1.215 101 P CA -0.894 62.201 63.100 -0.008 0.000 0.780 101 P CB -0.597 31.073 31.700 -0.049 0.000 0.898 102 P HA 0.145 nan 4.420 nan 0.000 0.249 102 P C -0.622 176.633 177.300 -0.075 0.000 1.544 102 P CA 0.361 63.419 63.100 -0.070 0.000 0.932 102 P CB 0.194 31.852 31.700 -0.069 0.000 1.524 103 L N 0.263 121.451 121.223 -0.060 0.000 2.357 103 L HA 0.424 4.764 4.340 -0.000 0.000 0.273 103 L C 0.500 177.297 176.870 -0.122 0.000 1.080 103 L CA -0.911 53.885 54.840 -0.074 0.000 0.803 103 L CB 1.428 43.463 42.059 -0.040 0.000 1.174 103 L HN -0.038 nan 8.230 nan 0.000 0.443 104 L N 1.606 122.721 121.223 -0.179 0.000 2.346 104 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 104 L C -0.536 176.150 176.870 -0.307 0.000 1.006 104 L CA -0.228 54.420 54.840 -0.321 0.000 0.817 104 L CB 2.229 43.984 42.059 -0.508 0.000 1.272 104 L HN 0.571 nan 8.230 nan 0.000 0.421 105 T N 3.834 118.190 114.554 -0.331 0.000 2.809 105 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 105 T C -0.413 174.106 174.700 -0.303 0.000 1.015 105 T CA -0.222 61.751 62.100 -0.212 0.000 0.954 105 T CB 0.284 69.094 68.868 -0.097 0.000 0.950 105 T HN 0.117 nan 8.240 nan 0.000 0.450 106 F N 1.564 121.434 119.950 -0.134 0.000 2.380 106 F HA 0.575 5.102 4.527 -0.000 0.000 0.325 106 F C 1.431 177.222 175.800 -0.015 0.000 1.136 106 F CA -0.164 57.757 58.000 -0.131 0.000 1.171 106 F CB 0.689 39.494 39.000 -0.325 0.000 1.230 106 F HN 0.592 nan 8.300 nan 0.000 0.554 107 G N -0.232 108.750 108.800 0.303 0.000 2.547 107 G HA2 0.336 4.296 3.960 -0.000 0.000 0.291 107 G HA3 0.336 4.296 3.960 -0.000 0.000 0.291 107 G C 0.546 175.666 174.900 0.366 0.000 1.211 107 G CA -0.148 45.108 45.100 0.260 0.000 0.950 107 G HN 0.697 nan 8.290 nan 0.000 0.504 108 S N -1.128 114.728 115.700 0.260 0.000 2.447 108 S HA 0.316 4.786 4.470 -0.000 0.000 0.233 108 S C 1.372 176.158 174.600 0.310 0.000 1.006 108 S CA 0.709 59.058 58.200 0.249 0.000 0.957 108 S CB -0.690 62.598 63.200 0.146 0.000 0.773 108 S HN 2.387 nan 8.310 nan 0.000 0.507 109 G N -0.585 108.349 108.800 0.222 0.000 2.699 109 G HA2 0.094 4.054 3.960 -0.000 0.000 0.686 109 G HA3 0.094 4.054 3.960 -0.000 0.000 0.686 109 G C -0.689 174.129 174.900 -0.136 0.000 1.301 109 G CA -0.536 44.400 45.100 -0.273 0.000 0.816 109 G HN 0.558 nan 8.290 nan 0.000 0.595 110 T N 0.965 115.417 114.554 -0.170 0.000 2.921 110 T HA 0.533 4.883 4.350 -0.000 0.000 0.297 110 T C -0.074 174.622 174.700 -0.006 0.000 1.013 110 T CA -0.643 61.449 62.100 -0.014 0.000 0.990 110 T CB 1.818 70.739 68.868 0.087 0.000 1.023 110 T HN 0.721 nan 8.240 nan 0.000 0.447 111 K N 3.034 123.437 120.400 0.006 0.000 2.248 111 K HA 0.574 4.894 4.320 -0.000 0.000 0.281 111 K C -0.874 175.769 176.600 0.071 0.000 1.054 111 K CA -0.483 55.822 56.287 0.030 0.000 0.903 111 K CB 0.552 33.061 32.500 0.014 0.000 1.077 111 K HN 0.330 nan 8.250 nan 0.000 0.474 112 V N 6.772 126.768 119.914 0.136 0.000 2.398 112 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 112 V C -0.118 176.041 176.094 0.108 0.000 1.026 112 V CA -0.722 61.648 62.300 0.117 0.000 0.868 112 V CB 1.252 33.165 31.823 0.150 0.000 0.982 112 V HN 0.674 nan 8.190 nan 0.000 0.443 113 I N 5.240 125.848 120.570 0.064 0.000 2.389 113 I HA 0.492 4.662 4.170 -0.000 0.000 0.288 113 I C -0.533 175.610 176.117 0.043 0.000 0.999 113 I CA -0.768 60.567 61.300 0.058 0.000 1.129 113 I CB 1.979 40.003 38.000 0.040 0.000 1.288 113 I HN 0.358 nan 8.210 nan 0.000 0.444 114 V N 7.584 127.529 119.914 0.053 0.000 2.459 114 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 114 V C 0.008 176.122 176.094 0.034 0.000 1.029 114 V CA -0.438 61.883 62.300 0.036 0.000 0.874 114 V CB 1.677 33.528 31.823 0.047 0.000 0.985 114 V HN 0.557 nan 8.190 nan 0.000 0.438 115 L N 0.000 121.235 121.223 0.020 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.852 54.840 0.019 0.000 0.813 115 L CB 0.000 42.066 42.059 0.011 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502