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 3bpd_1_J DATA FIRST_RESID 0 DATA SEQUENCE SLKGLRRLVL DVLKPHEPKT IVFALKLSEL ENVDGVNIHL SEIDQATENI DATA SEQUENCE KITILGNNLD YEQIKGVIED XGGVIHSVDE VVAGKIIVES V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.006 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.203 63.200 0.004 0.000 0.593 1 L N 2.628 123.854 121.223 0.006 0.000 2.704 1 L HA 0.327 4.667 4.340 -0.000 0.000 0.279 1 L C 0.541 177.415 176.870 0.007 0.000 1.147 1 L CA 0.450 55.294 54.840 0.007 0.000 0.994 1 L CB -0.758 41.304 42.059 0.006 0.000 1.332 1 L HN 0.850 nan 8.230 nan 0.000 0.471 2 K N 1.777 122.181 120.400 0.008 0.000 2.428 2 K HA 0.843 5.163 4.320 -0.000 0.000 0.279 2 K C 0.238 176.844 176.600 0.010 0.000 1.041 2 K CA -0.378 55.914 56.287 0.007 0.000 0.887 2 K CB 1.184 33.687 32.500 0.006 0.000 1.535 2 K HN 0.362 nan 8.250 nan 0.000 0.417 3 G N 0.340 109.145 108.800 0.008 0.000 2.601 3 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.261 3 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.261 3 G C -0.591 174.317 174.900 0.012 0.000 1.289 3 G CA -0.027 45.079 45.100 0.010 0.000 0.920 3 G HN 0.583 nan 8.290 nan 0.000 0.571 4 L N 1.285 122.519 121.223 0.018 0.000 2.500 4 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 4 L C 1.917 178.802 176.870 0.026 0.000 1.149 4 L CA -0.356 54.497 54.840 0.022 0.000 0.897 4 L CB 0.483 42.565 42.059 0.038 0.000 1.178 4 L HN 0.510 nan 8.230 nan 0.000 0.473 5 R N 2.446 122.958 120.500 0.020 0.000 2.195 5 R HA 0.249 4.589 4.340 -0.000 0.000 0.197 5 R C 0.486 176.800 176.300 0.024 0.000 0.990 5 R CA 0.388 56.500 56.100 0.020 0.000 1.048 5 R CB 0.214 30.522 30.300 0.013 0.000 0.997 5 R HN 0.554 nan 8.270 nan 0.000 0.502 6 R N 0.054 120.569 120.500 0.025 0.000 2.604 6 R HA 0.474 4.813 4.340 -0.000 0.000 0.270 6 R C -1.662 174.660 176.300 0.036 0.000 1.052 6 R CA -0.449 55.669 56.100 0.029 0.000 0.902 6 R CB 1.393 31.705 30.300 0.020 0.000 1.233 6 R HN -0.071 nan 8.270 nan 0.000 0.455 7 L N 3.584 124.836 121.223 0.049 0.000 2.408 7 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 7 L C -0.946 175.958 176.870 0.057 0.000 0.986 7 L CA -1.147 53.731 54.840 0.064 0.000 0.820 7 L CB 2.459 44.586 42.059 0.112 0.000 1.303 7 L HN 0.294 nan 8.230 nan 0.000 0.411 8 V N 4.688 124.632 119.914 0.050 0.000 2.334 8 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 8 V C -0.190 175.938 176.094 0.057 0.000 1.016 8 V CA -0.344 61.981 62.300 0.041 0.000 0.832 8 V CB 1.533 33.370 31.823 0.022 0.000 0.999 8 V HN 0.477 nan 8.190 nan 0.000 0.439 9 L N 3.738 124.998 121.223 0.062 0.000 2.322 9 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 9 L C -0.350 176.547 176.870 0.044 0.000 1.014 9 L CA -0.667 54.217 54.840 0.072 0.000 0.815 9 L CB 1.901 44.013 42.059 0.088 0.000 1.247 9 L HN 0.522 nan 8.230 nan 0.000 0.421 10 D N 3.149 123.579 120.400 0.050 0.000 2.365 10 D HA 0.359 4.999 4.640 -0.000 0.000 0.237 10 D C -0.860 175.430 176.300 -0.017 0.000 1.190 10 D CA -0.068 53.950 54.000 0.029 0.000 0.867 10 D CB 1.168 42.009 40.800 0.068 0.000 1.050 10 D HN 0.109 nan 8.370 nan 0.000 0.491 11 V N 4.332 124.195 119.914 -0.085 0.000 2.581 11 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 11 V C -0.351 175.571 176.094 -0.287 0.000 1.041 11 V CA -1.048 61.151 62.300 -0.168 0.000 0.907 11 V CB 1.669 33.418 31.823 -0.123 0.000 0.994 11 V HN 0.543 nan 8.190 nan 0.000 0.442 12 L N 5.953 126.927 121.223 -0.416 0.000 2.313 12 L HA 0.760 5.100 4.340 -0.000 0.000 0.283 12 L C -0.429 176.292 176.870 -0.247 0.000 1.013 12 L CA 0.071 54.667 54.840 -0.406 0.000 0.816 12 L CB 1.083 42.750 42.059 -0.653 0.000 1.236 12 L HN 0.828 nan 8.230 nan 0.000 0.419 13 K N 4.899 125.164 120.400 -0.224 0.000 2.533 13 K HA 0.726 5.046 4.320 -0.000 0.000 0.272 13 K C -3.159 173.335 176.600 -0.177 0.000 0.985 13 K CA -1.785 54.406 56.287 -0.161 0.000 0.876 13 K CB 2.088 34.452 32.500 -0.227 0.000 1.452 13 K HN 0.262 nan 8.250 nan 0.000 0.439 14 P HA 0.067 nan 4.420 nan 0.000 0.274 14 P C 0.155 177.361 177.300 -0.156 0.000 1.246 14 P CA -0.232 62.769 63.100 -0.164 0.000 0.795 14 P CB 0.375 32.046 31.700 -0.048 0.000 1.006 15 H N -0.857 118.210 119.070 -0.006 0.000 2.394 15 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 15 H C 0.375 175.715 175.328 0.020 0.000 1.113 15 H CA 1.605 57.648 56.048 -0.009 0.000 1.277 15 H CB 0.012 29.770 29.762 -0.006 0.000 1.370 15 H HN 0.484 nan 8.280 nan 0.000 0.506 16 E N 0.886 121.173 120.200 0.144 0.000 2.199 16 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 16 E C -2.115 174.572 176.600 0.145 0.000 0.899 16 E CA -2.204 54.273 56.400 0.129 0.000 0.772 16 E CB 1.880 31.638 29.700 0.097 0.000 1.155 16 E HN 0.087 nan 8.360 nan 0.000 0.408 17 P HA 0.135 nan 4.420 nan 0.000 0.274 17 P C -0.783 176.671 177.300 0.256 0.000 1.256 17 P CA -0.409 62.799 63.100 0.179 0.000 0.795 17 P CB 0.778 32.540 31.700 0.104 0.000 1.038 18 K N 0.013 120.519 120.400 0.177 0.000 2.258 18 K HA 0.104 4.424 4.320 -0.000 0.000 0.264 18 K C 1.626 178.350 176.600 0.205 0.000 1.007 18 K CA -0.158 56.216 56.287 0.145 0.000 0.941 18 K CB 0.055 32.605 32.500 0.084 0.000 0.966 18 K HN 0.360 nan 8.250 nan 0.000 0.480 19 T N 2.368 116.973 114.554 0.085 0.000 2.685 19 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 19 T C 1.816 176.589 174.700 0.122 0.000 1.034 19 T CA 1.994 64.117 62.100 0.039 0.000 1.149 19 T CB -0.366 68.472 68.868 -0.049 0.000 0.860 19 T HN 0.696 nan 8.240 nan 0.000 0.449 20 I N -0.135 120.489 120.570 0.090 0.000 2.264 20 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 20 I C 2.214 178.392 176.117 0.101 0.000 1.111 20 I CA 1.282 62.629 61.300 0.077 0.000 1.382 20 I CB -0.964 37.065 38.000 0.048 0.000 1.060 20 I HN 0.058 nan 8.210 nan 0.000 0.418 21 V N 1.251 121.241 119.914 0.127 0.000 2.261 21 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 21 V C 2.487 178.633 176.094 0.086 0.000 1.047 21 V CA 2.120 64.469 62.300 0.081 0.000 1.015 21 V CB -1.145 30.707 31.823 0.049 0.000 0.642 21 V HN 0.318 nan 8.190 nan 0.000 0.446 22 F N 1.090 121.034 119.950 -0.011 0.000 2.091 22 F HA -0.204 4.323 4.527 0.000 0.000 0.299 22 F C 2.515 178.308 175.800 -0.011 0.000 1.103 22 F CA 1.701 59.692 58.000 -0.015 0.000 1.228 22 F CB -1.109 37.880 39.000 -0.018 0.000 0.984 22 F HN 0.084 nan 8.300 nan 0.000 0.477 23 A N -0.058 122.885 122.820 0.205 0.000 1.883 23 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 23 A C 2.237 179.861 177.584 0.066 0.000 1.186 23 A CA 1.712 53.814 52.037 0.108 0.000 0.624 23 A CB -1.212 17.835 19.000 0.079 0.000 0.822 23 A HN 0.364 nan 8.150 nan 0.000 0.444 24 L N -0.429 120.825 121.223 0.052 0.000 1.955 24 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 24 L C 2.652 179.526 176.870 0.006 0.000 1.072 24 L CA 2.017 56.871 54.840 0.023 0.000 0.755 24 L CB -0.283 41.785 42.059 0.015 0.000 0.888 24 L HN 0.258 nan 8.230 nan 0.000 0.432 25 K N -0.306 120.086 120.400 -0.013 0.000 2.020 25 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 25 K C 2.084 178.671 176.600 -0.021 0.000 1.050 25 K CA 1.725 57.989 56.287 -0.038 0.000 0.929 25 K CB -0.758 31.684 32.500 -0.096 0.000 0.714 25 K HN 0.338 nan 8.250 nan 0.000 0.443 26 L N 1.372 122.595 121.223 -0.000 0.000 2.083 26 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 26 L C 2.428 179.306 176.870 0.013 0.000 1.083 26 L CA 1.469 56.315 54.840 0.011 0.000 0.752 26 L CB -0.619 41.465 42.059 0.041 0.000 0.899 26 L HN 0.224 nan 8.230 nan 0.000 0.433 27 S N -1.192 114.519 115.700 0.018 0.000 2.603 27 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 27 S C 1.348 175.952 174.600 0.008 0.000 0.972 27 S CA 0.583 58.792 58.200 0.016 0.000 0.935 27 S CB -0.172 63.039 63.200 0.019 0.000 0.769 27 S HN 0.500 nan 8.310 nan 0.000 0.536 28 E N 0.093 120.294 120.200 0.001 0.000 2.489 28 E HA 0.320 4.670 4.350 -0.000 0.000 0.204 28 E C 0.021 176.618 176.600 -0.005 0.000 1.006 28 E CA -0.312 56.086 56.400 -0.003 0.000 0.936 28 E CB 0.305 30.000 29.700 -0.008 0.000 1.002 28 E HN 0.523 nan 8.360 nan 0.000 0.488 29 L N 1.786 123.006 121.223 -0.005 0.000 2.482 29 L HA 0.025 4.365 4.340 -0.000 0.000 0.273 29 L C 0.681 177.551 176.870 -0.000 0.000 1.228 29 L CA -0.101 54.736 54.840 -0.006 0.000 0.827 29 L CB 0.190 42.245 42.059 -0.007 0.000 1.099 29 L HN 0.032 nan 8.230 nan 0.000 0.494 30 E N 2.401 122.601 120.200 -0.000 0.000 2.417 30 E HA -0.060 4.290 4.350 -0.000 0.000 0.261 30 E C -0.133 176.472 176.600 0.008 0.000 1.000 30 E CA 0.324 56.726 56.400 0.003 0.000 0.919 30 E CB 0.031 29.733 29.700 0.003 0.000 0.955 30 E HN 0.538 nan 8.360 nan 0.000 0.455 31 N N 2.069 120.774 118.700 0.009 0.000 2.869 31 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 31 N C -1.242 174.276 175.510 0.014 0.000 1.104 31 N CA 0.795 53.852 53.050 0.012 0.000 0.760 31 N CB -1.595 36.900 38.487 0.014 0.000 1.108 31 N HN 0.204 nan 8.380 nan 0.000 0.555 32 V N 1.479 121.400 119.914 0.013 0.000 2.294 32 V HA 0.150 4.270 4.120 -0.000 0.000 0.272 32 V C 1.125 177.228 176.094 0.014 0.000 1.027 32 V CA -0.476 61.833 62.300 0.016 0.000 0.823 32 V CB 1.612 33.444 31.823 0.016 0.000 1.030 32 V HN 0.040 nan 8.190 nan 0.000 0.457 33 D N 3.753 124.162 120.400 0.015 0.000 2.219 33 D HA 0.093 4.733 4.640 -0.000 0.000 0.205 33 D C 0.963 177.272 176.300 0.015 0.000 0.970 33 D CA 1.497 55.505 54.000 0.014 0.000 0.851 33 D CB 0.617 41.425 40.800 0.013 0.000 0.943 33 D HN 0.729 nan 8.370 nan 0.000 0.488 34 G N -1.297 107.514 108.800 0.018 0.000 2.387 34 G HA2 0.417 4.377 3.960 -0.000 0.000 0.294 34 G HA3 0.417 4.377 3.960 -0.000 0.000 0.294 34 G C -1.912 173.003 174.900 0.025 0.000 1.509 34 G CA -0.601 44.511 45.100 0.020 0.000 0.806 34 G HN -0.048 nan 8.290 nan 0.000 0.546 35 V N 1.220 121.151 119.914 0.028 0.000 2.808 35 V HA 0.597 4.717 4.120 -0.000 0.000 0.308 35 V C -0.911 175.205 176.094 0.037 0.000 1.099 35 V CA -1.136 61.185 62.300 0.035 0.000 0.920 35 V CB 2.088 33.936 31.823 0.041 0.000 1.014 35 V HN 0.794 nan 8.190 nan 0.000 0.425 36 N N 4.591 123.315 118.700 0.039 0.000 2.407 36 N HA 0.529 5.269 4.740 -0.000 0.000 0.277 36 N C -1.371 174.170 175.510 0.052 0.000 0.995 36 N CA -0.363 52.714 53.050 0.044 0.000 0.903 36 N CB 1.637 40.148 38.487 0.041 0.000 1.218 36 N HN 0.659 nan 8.380 nan 0.000 0.487 37 I N 3.223 123.823 120.570 0.051 0.000 2.354 37 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 37 I C -0.397 175.752 176.117 0.054 0.000 1.007 37 I CA -0.773 60.551 61.300 0.039 0.000 1.167 37 I CB 0.917 38.921 38.000 0.007 0.000 1.320 37 I HN 0.515 nan 8.210 nan 0.000 0.458 38 H N 6.421 125.476 119.070 -0.026 0.000 2.488 38 H HA 0.431 4.987 4.556 -0.000 0.000 0.322 38 H C -1.020 174.286 175.328 -0.037 0.000 1.078 38 H CA -0.632 55.402 56.048 -0.024 0.000 1.260 38 H CB 1.488 31.241 29.762 -0.016 0.000 1.425 38 H HN 0.471 nan 8.280 nan 0.000 0.471 39 L N 4.454 125.359 121.223 -0.530 0.000 2.319 39 L HA 0.225 4.565 4.340 -0.000 0.000 0.280 39 L C 0.362 177.000 176.870 -0.387 0.000 1.099 39 L CA 0.728 55.358 54.840 -0.350 0.000 0.828 39 L CB 0.944 42.851 42.059 -0.253 0.000 1.150 39 L HN 0.807 nan 8.230 nan 0.000 0.442 40 S N 3.107 118.733 115.700 -0.123 0.000 2.452 40 S HA 0.196 4.666 4.470 -0.000 0.000 0.225 40 S C 0.216 174.805 174.600 -0.019 0.000 1.057 40 S CA 0.270 58.469 58.200 -0.003 0.000 0.949 40 S CB 0.115 63.347 63.200 0.054 0.000 0.836 40 S HN 0.764 nan 8.310 nan 0.000 0.518 41 E N -0.515 119.664 120.200 -0.035 0.000 2.401 41 E HA 0.447 4.797 4.350 -0.000 0.000 0.280 41 E C -2.067 174.521 176.600 -0.020 0.000 1.039 41 E CA -0.481 55.908 56.400 -0.019 0.000 0.814 41 E CB 1.191 30.891 29.700 -0.001 0.000 1.275 41 E HN 0.102 nan 8.360 nan 0.000 0.448 42 I N 2.642 123.215 120.570 0.004 0.000 2.465 42 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 42 I C -0.409 175.747 176.117 0.065 0.000 1.014 42 I CA -0.751 60.576 61.300 0.045 0.000 1.093 42 I CB 1.639 39.677 38.000 0.063 0.000 1.267 42 I HN 0.442 nan 8.210 nan 0.000 0.431 43 D N 3.449 123.903 120.400 0.090 0.000 2.650 43 D HA 0.244 4.884 4.640 -0.000 0.000 0.255 43 D C 0.584 176.985 176.300 0.168 0.000 1.135 43 D CA -0.484 53.565 54.000 0.082 0.000 1.099 43 D CB 0.960 41.777 40.800 0.028 0.000 1.273 43 D HN 0.480 nan 8.370 nan 0.000 0.628 44 Q N -0.207 119.664 119.800 0.119 0.000 2.096 44 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 44 Q C 0.878 177.063 176.000 0.308 0.000 0.982 44 Q CA 1.611 57.501 55.803 0.146 0.000 0.850 44 Q CB 0.087 28.869 28.738 0.075 0.000 0.901 44 Q HN 0.382 nan 8.270 nan 0.000 0.422 45 A N 0.028 122.982 122.820 0.224 0.000 2.671 45 A HA 0.221 4.541 4.320 -0.000 0.000 0.265 45 A C -0.015 177.322 177.584 -0.411 0.000 1.148 45 A CA 0.083 52.211 52.037 0.151 0.000 0.977 45 A CB 0.751 19.796 19.000 0.074 0.000 1.242 45 A HN 0.269 nan 8.150 nan 0.000 0.591 46 T N -1.776 112.440 114.554 -0.562 0.000 2.840 46 T HA 0.610 4.960 4.350 -0.000 0.000 0.317 46 T C -1.148 173.325 174.700 -0.378 0.000 1.401 46 T CA -0.503 61.268 62.100 -0.548 0.000 1.028 46 T CB 1.685 70.413 68.868 -0.233 0.000 1.317 46 T HN 0.443 nan 8.240 nan 0.000 0.495 47 E N 0.825 120.850 120.200 -0.292 0.000 2.392 47 E HA 0.614 4.964 4.350 -0.000 0.000 0.269 47 E C -1.512 174.991 176.600 -0.162 0.000 0.924 47 E CA -1.121 55.184 56.400 -0.159 0.000 0.784 47 E CB 1.733 31.368 29.700 -0.108 0.000 1.292 47 E HN 0.530 nan 8.360 nan 0.000 0.447 48 N N 0.926 119.555 118.700 -0.119 0.000 2.407 48 N HA 0.409 5.149 4.740 -0.000 0.000 0.277 48 N C -0.852 174.593 175.510 -0.107 0.000 0.995 48 N CA -0.579 52.399 53.050 -0.120 0.000 0.903 48 N CB 1.543 39.990 38.487 -0.066 0.000 1.218 48 N HN 0.499 nan 8.380 nan 0.000 0.487 49 I N -1.891 118.601 120.570 -0.131 0.000 2.846 49 I HA 0.687 4.857 4.170 -0.000 0.000 0.307 49 I C -0.691 175.403 176.117 -0.037 0.000 1.053 49 I CA -1.089 60.152 61.300 -0.098 0.000 1.050 49 I CB 2.056 39.953 38.000 -0.171 0.000 1.239 49 I HN 0.055 nan 8.210 nan 0.000 0.439 50 K N 4.723 125.141 120.400 0.030 0.000 2.389 50 K HA 0.600 4.920 4.320 -0.000 0.000 0.261 50 K C -1.182 175.446 176.600 0.046 0.000 1.014 50 K CA -0.307 56.012 56.287 0.054 0.000 0.920 50 K CB 0.864 33.425 32.500 0.102 0.000 1.149 50 K HN 0.605 nan 8.250 nan 0.000 0.444 51 I N 3.284 123.870 120.570 0.027 0.000 2.321 51 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 51 I C -0.236 175.906 176.117 0.042 0.000 0.998 51 I CA -0.485 60.836 61.300 0.035 0.000 1.227 51 I CB 1.784 39.805 38.000 0.035 0.000 1.368 51 I HN 0.430 nan 8.210 nan 0.000 0.466 52 T N 7.465 122.044 114.554 0.042 0.000 2.756 52 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 52 T C -0.094 174.629 174.700 0.039 0.000 0.985 52 T CA -0.306 61.816 62.100 0.037 0.000 0.955 52 T CB 0.716 69.600 68.868 0.026 0.000 0.930 52 T HN 0.272 nan 8.240 nan 0.000 0.451 53 I N 4.090 124.686 120.570 0.043 0.000 2.389 53 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 53 I C -0.833 175.306 176.117 0.037 0.000 0.999 53 I CA -1.068 60.257 61.300 0.042 0.000 1.129 53 I CB 1.691 39.721 38.000 0.049 0.000 1.288 53 I HN 0.324 nan 8.210 nan 0.000 0.444 54 L N 6.397 127.638 121.223 0.030 0.000 2.341 54 L HA 0.970 5.310 4.340 -0.000 0.000 0.278 54 L C -0.025 176.859 176.870 0.023 0.000 1.005 54 L CA 0.422 55.277 54.840 0.025 0.000 0.818 54 L CB 1.449 43.519 42.059 0.020 0.000 1.259 54 L HN 0.778 nan 8.230 nan 0.000 0.418 55 G N 3.599 112.413 108.800 0.022 0.000 2.637 55 G HA2 0.184 4.144 3.960 -0.000 0.000 0.112 55 G HA3 0.184 4.144 3.960 -0.000 0.000 0.112 55 G C -1.693 173.218 174.900 0.019 0.000 1.181 55 G CA -0.435 44.677 45.100 0.020 0.000 1.150 55 G HN 0.754 nan 8.290 nan 0.000 0.561 56 N N 0.259 118.971 118.700 0.019 0.000 2.431 56 N HA 0.193 4.933 4.740 -0.000 0.000 0.275 56 N C -0.548 174.974 175.510 0.020 0.000 1.091 56 N CA -0.487 52.573 53.050 0.017 0.000 0.922 56 N CB 1.410 39.905 38.487 0.013 0.000 1.666 56 N HN 0.441 nan 8.380 nan 0.000 0.484 57 N N 1.763 120.476 118.700 0.021 0.000 2.710 57 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 57 N C -0.501 175.028 175.510 0.031 0.000 1.059 57 N CA 0.637 53.701 53.050 0.023 0.000 0.720 57 N CB -0.968 37.530 38.487 0.018 0.000 0.983 57 N HN 0.535 nan 8.380 nan 0.000 0.544 58 L N 0.325 121.571 121.223 0.039 0.000 2.525 58 L HA -0.006 4.334 4.340 -0.000 0.000 0.278 58 L C 0.925 177.836 176.870 0.068 0.000 1.218 58 L CA 0.330 55.200 54.840 0.051 0.000 0.878 58 L CB 0.209 42.306 42.059 0.062 0.000 1.127 58 L HN 0.060 nan 8.230 nan 0.000 0.492 59 D N 1.402 121.839 120.400 0.061 0.000 2.396 59 D HA 0.054 4.694 4.640 -0.000 0.000 0.225 59 D C 0.480 176.839 176.300 0.098 0.000 1.121 59 D CA -0.230 53.813 54.000 0.071 0.000 0.853 59 D CB 0.662 41.485 40.800 0.038 0.000 1.043 59 D HN 0.348 nan 8.370 nan 0.000 0.500 60 Y N 3.899 124.206 120.300 0.010 0.000 2.089 60 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 60 Y C 1.744 177.652 175.900 0.013 0.000 1.139 60 Y CA 1.659 59.767 58.100 0.013 0.000 1.123 60 Y CB 0.210 38.678 38.460 0.013 0.000 0.980 60 Y HN 0.425 nan 8.280 nan 0.000 0.493 61 E N 0.364 120.598 120.200 0.056 0.000 2.130 61 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 61 E C 2.152 178.695 176.600 -0.095 0.000 0.998 61 E CA 1.679 58.055 56.400 -0.040 0.000 0.806 61 E CB -0.579 29.145 29.700 0.040 0.000 0.738 61 E HN 0.716 nan 8.360 nan 0.000 0.459 62 Q N 0.343 120.111 119.800 -0.054 0.000 2.020 62 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 62 Q C 2.374 178.319 176.000 -0.092 0.000 0.982 62 Q CA 1.342 57.112 55.803 -0.054 0.000 0.838 62 Q CB -0.142 28.583 28.738 -0.023 0.000 0.899 62 Q HN 0.263 nan 8.270 nan 0.000 0.423 63 I N 0.651 121.151 120.570 -0.116 0.000 2.163 63 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 63 I C 2.608 178.607 176.117 -0.197 0.000 1.085 63 I CA 1.490 62.711 61.300 -0.130 0.000 1.347 63 I CB -0.331 37.603 38.000 -0.109 0.000 1.044 63 I HN 0.261 nan 8.210 nan 0.000 0.408 64 K N 1.100 121.283 120.400 -0.362 0.000 2.103 64 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 64 K C 2.096 178.598 176.600 -0.163 0.000 1.048 64 K CA 1.655 57.739 56.287 -0.338 0.000 0.930 64 K CB -0.392 31.815 32.500 -0.488 0.000 0.716 64 K HN 0.379 nan 8.250 nan 0.000 0.444 65 G N 0.427 109.147 108.800 -0.134 0.000 2.421 65 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 65 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 65 G C 1.481 176.332 174.900 -0.082 0.000 1.171 65 G CA 1.012 46.061 45.100 -0.085 0.000 0.775 65 G HN 0.200 nan 8.290 nan 0.000 0.543 66 V N 1.696 121.556 119.914 -0.089 0.000 2.255 66 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 66 V C 2.826 178.847 176.094 -0.123 0.000 1.051 66 V CA 1.457 63.694 62.300 -0.105 0.000 1.018 66 V CB -0.467 31.301 31.823 -0.092 0.000 0.641 66 V HN 0.280 nan 8.190 nan 0.000 0.445 67 I N 0.169 120.700 120.570 -0.065 0.000 2.068 67 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 67 I C 2.590 178.717 176.117 0.017 0.000 1.046 67 I CA 2.068 63.386 61.300 0.030 0.000 1.306 67 I CB -1.353 36.680 38.000 0.055 0.000 1.023 67 I HN 0.469 nan 8.210 nan 0.000 0.399 68 E N 0.262 120.455 120.200 -0.011 0.000 2.209 68 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 68 E C 0.617 177.200 176.600 -0.028 0.000 0.993 68 E CA 0.514 56.910 56.400 -0.006 0.000 0.819 68 E CB -0.004 29.687 29.700 -0.016 0.000 0.745 68 E HN 0.510 nan 8.360 nan 0.000 0.477 72 G N -0.217 108.694 108.800 0.184 0.000 2.477 72 G HA2 0.607 4.567 3.960 -0.000 0.000 0.304 72 G HA3 0.607 4.567 3.960 -0.000 0.000 0.304 72 G C -0.841 174.100 174.900 0.068 0.000 1.175 72 G CA -0.465 44.728 45.100 0.156 0.000 0.907 72 G HN 0.677 nan 8.290 nan 0.000 0.509 73 V N 1.017 120.935 119.914 0.007 0.000 2.760 73 V HA 0.335 4.455 4.120 -0.000 0.000 0.309 73 V C -0.212 175.880 176.094 -0.003 0.000 1.077 73 V CA -0.631 61.681 62.300 0.020 0.000 0.910 73 V CB 2.008 33.864 31.823 0.055 0.000 1.008 73 V HN 0.660 nan 8.190 nan 0.000 0.424 74 I N 3.468 124.073 120.570 0.058 0.000 2.322 74 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 74 I C 1.269 177.495 176.117 0.182 0.000 1.060 74 I CA -0.052 61.300 61.300 0.088 0.000 1.309 74 I CB 0.333 38.404 38.000 0.119 0.000 1.415 74 I HN 0.761 nan 8.210 nan 0.000 0.492 75 H N 3.681 122.773 119.070 0.037 0.000 2.436 75 H HA 0.009 4.565 4.556 -0.000 0.000 0.294 75 H C 0.549 175.899 175.328 0.037 0.000 1.048 75 H CA 0.479 56.545 56.048 0.029 0.000 1.353 75 H CB 0.525 30.297 29.762 0.015 0.000 1.414 75 H HN 0.705 nan 8.280 nan 0.000 0.536 76 S N -0.639 115.168 115.700 0.178 0.000 2.597 76 S HA 0.209 4.679 4.470 -0.000 0.000 0.274 76 S C -1.229 173.431 174.600 0.099 0.000 1.132 76 S CA -1.123 57.144 58.200 0.113 0.000 0.835 76 S CB 1.543 64.792 63.200 0.082 0.000 1.092 76 S HN -0.083 nan 8.310 nan 0.000 0.457 77 V N 2.928 122.885 119.914 0.072 0.000 2.353 77 V HA 0.316 4.436 4.120 -0.000 0.000 0.264 77 V C 0.010 176.123 176.094 0.031 0.000 1.049 77 V CA -0.284 62.050 62.300 0.057 0.000 0.896 77 V CB 0.632 32.457 31.823 0.004 0.000 1.025 77 V HN 0.947 nan 8.190 nan 0.000 0.475 78 D N 2.765 123.186 120.400 0.035 0.000 2.249 78 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 78 D C 0.769 177.075 176.300 0.010 0.000 0.962 78 D CA 0.822 54.834 54.000 0.021 0.000 0.860 78 D CB 0.752 41.565 40.800 0.022 0.000 0.955 78 D HN 0.708 nan 8.370 nan 0.000 0.505 79 E N -0.124 120.083 120.200 0.012 0.000 2.352 79 E HA 0.407 4.757 4.350 -0.000 0.000 0.280 79 E C -1.881 174.722 176.600 0.005 0.000 0.930 79 E CA -0.520 55.882 56.400 0.004 0.000 0.765 79 E CB 2.400 32.102 29.700 0.004 0.000 1.219 79 E HN -0.302 nan 8.360 nan 0.000 0.434 80 V N 3.376 123.287 119.914 -0.004 0.000 2.623 80 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 80 V C -0.659 175.432 176.094 -0.005 0.000 1.054 80 V CA -0.807 61.488 62.300 -0.007 0.000 0.882 80 V CB 1.771 33.576 31.823 -0.030 0.000 1.002 80 V HN 0.482 nan 8.190 nan 0.000 0.424 81 V N 3.672 123.587 119.914 0.002 0.000 2.417 81 V HA 0.925 5.045 4.120 -0.000 0.000 0.291 81 V C 0.257 176.353 176.094 0.003 0.000 1.024 81 V CA -0.286 62.016 62.300 0.002 0.000 0.861 81 V CB 1.504 33.331 31.823 0.006 0.000 0.985 81 V HN 1.053 nan 8.190 nan 0.000 0.436 82 A N 3.335 126.155 122.820 -0.001 0.000 2.498 82 A HA 1.063 5.382 4.320 -0.000 0.000 0.298 82 A C 0.160 177.745 177.584 0.000 0.000 1.075 82 A CA 0.012 52.048 52.037 -0.000 0.000 0.714 82 A CB 1.935 20.932 19.000 -0.005 0.000 1.299 82 A HN 2.044 nan 8.150 nan 0.000 0.407 83 G N 0.523 109.324 108.800 0.002 0.000 2.342 83 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.220 83 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.220 83 G C 0.239 175.141 174.900 0.003 0.000 1.243 83 G CA 0.113 45.214 45.100 0.002 0.000 1.083 83 G HN 0.794 nan 8.290 nan 0.000 0.500 84 K N -0.368 120.034 120.400 0.003 0.000 2.098 84 K HA 0.282 4.602 4.320 -0.000 0.000 0.203 84 K C 1.497 178.099 176.600 0.003 0.000 1.051 84 K CA 1.512 57.801 56.287 0.003 0.000 0.957 84 K CB 0.118 32.619 32.500 0.002 0.000 0.738 84 K HN 0.672 nan 8.250 nan 0.000 0.447 85 I N -1.407 119.165 120.570 0.003 0.000 2.648 85 I HA 0.364 4.534 4.170 -0.000 0.000 0.304 85 I C -0.497 175.622 176.117 0.003 0.000 1.009 85 I CA -1.117 60.184 61.300 0.003 0.000 1.114 85 I CB 1.535 39.536 38.000 0.002 0.000 1.293 85 I HN -0.168 nan 8.210 nan 0.000 0.449 86 I N 5.211 125.783 120.570 0.003 0.000 2.278 86 I HA 0.142 4.312 4.170 -0.000 0.000 0.296 86 I C -0.309 175.809 176.117 0.002 0.000 1.121 86 I CA -0.320 60.982 61.300 0.003 0.000 1.267 86 I CB 0.716 38.719 38.000 0.004 0.000 1.447 86 I HN 0.335 nan 8.210 nan 0.000 0.509 87 V N 6.570 126.485 119.914 0.001 0.000 2.432 87 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 87 V C 0.612 176.705 176.094 -0.001 0.000 1.046 87 V CA -0.728 61.572 62.300 -0.001 0.000 0.945 87 V CB 0.518 32.340 31.823 -0.002 0.000 0.992 87 V HN 0.528 nan 8.190 nan 0.000 0.471 88 E N 2.059 122.258 120.200 -0.002 0.000 2.374 88 E HA 0.205 4.555 4.350 -0.000 0.000 0.260 88 E C 0.207 176.804 176.600 -0.004 0.000 1.101 88 E CA -0.178 56.220 56.400 -0.003 0.000 0.907 88 E CB 1.196 30.894 29.700 -0.004 0.000 1.014 88 E HN 0.585 nan 8.360 nan 0.000 0.427 89 S N 0.851 116.548 115.700 -0.005 0.000 2.510 89 S HA 0.169 4.639 4.470 -0.000 0.000 0.279 89 S C 0.226 174.822 174.600 -0.006 0.000 1.284 89 S CA -0.590 57.607 58.200 -0.006 0.000 1.059 89 S CB 0.213 63.409 63.200 -0.007 0.000 0.901 89 S HN 0.262 nan 8.310 nan 0.000 0.491 90 V N 0.000 119.911 119.914 -0.005 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 90 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556