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 2wro_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.685 177.584 0.169 0.000 1.274 2 A CA 0.000 52.076 52.037 0.064 0.000 0.836 2 A CB 0.000 19.041 19.000 0.068 0.000 0.831 3 H N 1.410 120.480 119.070 0.000 0.000 3.330 3 H HA 0.125 4.681 4.556 0.000 0.000 0.260 3 H C 0.266 175.594 175.328 0.000 0.000 1.439 3 H CA 0.251 56.299 56.048 0.000 0.000 1.540 3 H CB 0.247 30.009 29.762 0.000 0.000 1.698 3 H HN 0.338 nan 8.280 nan 0.000 0.516 4 K N 4.705 125.167 120.400 0.105 0.000 2.229 4 K HA 0.041 4.361 4.320 0.000 0.000 0.247 4 K C -0.204 176.417 176.600 0.035 0.000 1.117 4 K CA -0.819 55.502 56.287 0.057 0.000 1.036 4 K CB -0.003 32.520 32.500 0.038 0.000 1.654 4 K HN 0.289 nan 8.250 nan 0.000 0.405 5 K N 1.543 121.964 120.400 0.036 0.000 2.579 5 K HA -0.110 4.210 4.320 0.000 0.000 0.277 5 K C 0.644 177.247 176.600 0.007 0.000 0.985 5 K CA 0.522 56.817 56.287 0.014 0.000 1.088 5 K CB 0.041 32.552 32.500 0.018 0.000 0.836 5 K HN 0.772 nan 8.250 nan 0.000 0.487 6 G N 2.150 110.949 108.800 -0.003 0.000 2.664 6 G HA2 0.344 4.304 3.960 0.000 0.000 0.242 6 G HA3 0.344 4.304 3.960 0.000 0.000 0.242 6 G C -0.317 174.583 174.900 0.000 0.000 1.225 6 G CA -0.488 44.611 45.100 -0.003 0.000 0.849 6 G HN 0.444 nan 8.290 nan 0.000 0.581 7 L N -0.269 120.954 121.223 0.000 0.000 2.424 7 L HA 0.578 4.918 4.340 0.000 0.000 0.258 7 L C 1.080 177.950 176.870 0.000 0.000 0.995 7 L CA -0.747 54.094 54.840 0.001 0.000 0.821 7 L CB 2.299 44.359 42.059 0.003 0.000 1.383 7 L HN 0.774 nan 8.230 nan 0.000 0.410 8 G N 0.197 108.998 108.800 0.000 0.000 3.229 8 G HA2 0.621 4.581 3.960 0.000 0.000 0.165 8 G HA3 0.621 4.581 3.960 0.000 0.000 0.165 8 G C -0.147 174.753 174.900 0.000 0.000 1.753 8 G CA 0.646 45.746 45.100 -0.000 0.000 1.054 8 G HN 0.713 nan 8.290 nan 0.000 0.544 9 S N -3.620 112.081 115.700 0.001 0.000 2.755 9 S HA 0.690 5.160 4.470 0.000 0.000 0.286 9 S C -1.059 173.542 174.600 0.001 0.000 1.207 9 S CA -0.443 57.758 58.200 0.001 0.000 0.892 9 S CB 1.467 64.667 63.200 0.001 0.000 1.240 9 S HN 0.698 nan 8.310 nan 0.000 0.525 10 T N 0.738 115.292 114.554 0.001 0.000 2.896 10 T HA 0.628 4.978 4.350 0.000 0.000 0.297 10 T C -0.920 173.780 174.700 0.001 0.000 1.108 10 T CA -0.822 61.278 62.100 0.001 0.000 1.004 10 T CB 1.740 70.609 68.868 0.001 0.000 1.159 10 T HN 0.608 nan 8.240 nan 0.000 0.499 11 R N 1.638 122.138 120.500 0.001 0.000 2.881 11 R HA 0.338 4.678 4.340 0.000 0.000 0.331 11 R C -0.348 175.953 176.300 0.001 0.000 1.207 11 R CA -0.230 55.870 56.100 0.001 0.000 1.265 11 R CB -0.084 30.217 30.300 0.001 0.000 1.351 11 R HN 0.488 nan 8.270 nan 0.000 0.613 12 N N -1.192 117.509 118.700 0.001 0.000 1.986 12 N HA 0.003 4.743 4.740 0.000 0.000 0.227 12 N C 0.827 176.337 175.510 0.001 0.000 1.387 12 N CA -0.116 52.935 53.050 0.001 0.000 0.810 12 N CB 0.912 39.400 38.487 0.001 0.000 1.140 12 N HN 0.235 nan 8.380 nan 0.000 0.504 13 G N 1.504 110.305 108.800 0.001 0.000 3.266 13 G HA2 0.028 3.988 3.960 0.000 0.000 0.238 13 G HA3 0.028 3.988 3.960 0.000 0.000 0.238 13 G C -0.162 174.739 174.900 0.002 0.000 1.076 13 G CA -0.098 45.003 45.100 0.002 0.000 1.804 13 G HN 0.218 nan 8.290 nan 0.000 0.600 14 R N -0.083 120.418 120.500 0.002 0.000 2.698 14 R HA 0.706 5.046 4.340 0.000 0.000 0.275 14 R C -2.203 174.098 176.300 0.002 0.000 1.001 14 R CA -1.090 55.011 56.100 0.002 0.000 0.896 14 R CB 2.108 32.408 30.300 0.001 0.000 1.218 14 R HN 0.026 nan 8.270 nan 0.000 0.462 15 D N 0.693 121.094 120.400 0.002 0.000 2.871 15 D HA 0.085 4.725 4.640 0.000 0.000 0.209 15 D C -1.328 174.973 176.300 0.003 0.000 1.292 15 D CA -0.234 53.768 54.000 0.003 0.000 0.869 15 D CB 2.585 43.387 40.800 0.003 0.000 1.663 15 D HN 0.440 nan 8.370 nan 0.000 0.557 16 S N 2.503 118.204 115.700 0.003 0.000 2.549 16 S HA 0.167 4.637 4.470 0.000 0.000 0.283 16 S C 0.184 174.786 174.600 0.003 0.000 1.320 16 S CA -0.152 58.050 58.200 0.003 0.000 1.058 16 S CB 0.648 63.849 63.200 0.003 0.000 0.882 16 S HN 0.453 nan 8.310 nan 0.000 0.498 17 Q N 2.759 122.561 119.800 0.003 0.000 2.658 17 Q HA 0.026 4.366 4.340 0.000 0.000 0.367 17 Q C -0.225 175.777 176.000 0.004 0.000 1.107 17 Q CA 0.974 56.779 55.803 0.003 0.000 1.128 17 Q CB 0.095 28.834 28.738 0.003 0.000 1.099 17 Q HN 0.764 nan 8.270 nan 0.000 0.418 18 A N 5.325 128.147 122.820 0.005 0.000 2.395 18 A HA 0.240 4.560 4.320 0.000 0.000 0.286 18 A C -0.547 177.040 177.584 0.006 0.000 1.193 18 A CA -0.381 51.660 52.037 0.005 0.000 0.852 18 A CB 0.027 19.031 19.000 0.006 0.000 1.118 18 A HN 0.670 nan 8.150 nan 0.000 0.524 19 K N 2.891 123.295 120.400 0.006 0.000 2.273 19 K HA 0.219 4.539 4.320 0.000 0.000 0.287 19 K C -0.503 176.100 176.600 0.006 0.000 1.089 19 K CA -0.294 55.996 56.287 0.006 0.000 0.909 19 K CB 0.782 33.286 32.500 0.006 0.000 1.123 19 K HN 0.556 nan 8.250 nan 0.000 0.473 20 R N 3.289 123.792 120.500 0.006 0.000 3.152 20 R HA 0.088 4.428 4.340 0.000 0.000 0.209 20 R C -0.113 176.189 176.300 0.003 0.000 1.649 20 R CA 0.225 56.328 56.100 0.006 0.000 1.185 20 R CB -0.800 29.504 30.300 0.007 0.000 1.258 20 R HN 0.406 nan 8.270 nan 0.000 0.656 21 L N -0.124 121.100 121.223 0.002 0.000 2.492 21 L HA 0.827 5.167 4.340 0.000 0.000 0.263 21 L C 1.025 177.887 176.870 -0.013 0.000 1.062 21 L CA -0.796 54.041 54.840 -0.004 0.000 0.817 21 L CB 0.900 42.961 42.059 0.004 0.000 1.441 21 L HN 0.628 nan 8.230 nan 0.000 0.493 22 G N -0.927 107.855 108.800 -0.030 0.000 2.343 22 G HA2 -0.010 3.950 3.960 0.000 0.000 0.562 22 G HA3 -0.010 3.950 3.960 0.000 0.000 0.562 22 G C -1.190 173.643 174.900 -0.111 0.000 1.269 22 G CA -0.823 44.244 45.100 -0.055 0.000 1.011 22 G HN 0.408 nan 8.290 nan 0.000 0.498 23 V N 1.344 121.160 119.914 -0.163 0.000 2.811 23 V HA 0.406 4.526 4.120 0.000 0.000 0.302 23 V C 1.020 176.989 176.094 -0.208 0.000 1.063 23 V CA 0.616 62.760 62.300 -0.261 0.000 1.088 23 V CB 1.513 33.109 31.823 -0.379 0.000 0.982 23 V HN 0.799 nan 8.190 nan 0.000 0.485 24 K N 2.047 122.306 120.400 -0.235 0.000 2.443 24 K HA 0.323 4.643 4.320 0.000 0.000 0.200 24 K C 0.587 177.109 176.600 -0.129 0.000 1.278 24 K CA 0.157 56.367 56.287 -0.129 0.000 0.925 24 K CB 0.496 32.955 32.500 -0.068 0.000 1.225 24 K HN 0.449 nan 8.250 nan 0.000 0.514 25 R N -0.258 120.102 120.500 -0.234 0.000 3.029 25 R HA 0.547 4.887 4.340 0.000 0.000 0.239 25 R C -0.282 175.835 176.300 -0.306 0.000 1.351 25 R CA -0.653 55.391 56.100 -0.092 0.000 1.052 25 R CB 0.385 30.679 30.300 -0.009 0.000 1.354 25 R HN -0.091 nan 8.270 nan 0.000 0.499 26 Y N -0.686 119.678 120.300 0.106 0.000 2.967 26 Y HA 0.266 4.816 4.550 0.000 0.000 0.311 26 Y C -0.518 175.458 175.900 0.128 0.000 1.555 26 Y CA -1.205 57.017 58.100 0.204 0.000 1.084 26 Y CB 0.628 39.192 38.460 0.175 0.000 1.508 26 Y HN 0.355 nan 8.280 nan 0.000 0.457 27 E N -0.154 120.288 120.200 0.404 0.000 2.249 27 E HA 0.515 4.865 4.350 0.000 0.000 0.280 27 E C 0.596 177.297 176.600 0.169 0.000 1.016 27 E CA 0.156 56.689 56.400 0.221 0.000 0.830 27 E CB 0.933 30.781 29.700 0.248 0.000 1.081 27 E HN 0.877 nan 8.360 nan 0.000 0.395 28 G N 2.298 111.162 108.800 0.107 0.000 2.176 28 G HA2 -0.260 3.700 3.960 0.000 0.000 0.232 28 G HA3 -0.260 3.700 3.960 0.000 0.000 0.232 28 G C -0.380 174.562 174.900 0.071 0.000 0.986 28 G CA -0.218 44.927 45.100 0.075 0.000 0.643 28 G HN 0.447 nan 8.290 nan 0.000 0.522 29 Q N 0.555 120.410 119.800 0.091 0.000 2.303 29 Q HA 0.590 4.930 4.340 0.000 0.000 0.267 29 Q C 0.285 176.323 176.000 0.063 0.000 1.011 29 Q CA -0.612 55.241 55.803 0.083 0.000 0.740 29 Q CB 2.907 31.722 28.738 0.128 0.000 1.250 29 Q HN 0.855 nan 8.270 nan 0.000 0.458 30 V N 0.196 120.136 119.914 0.044 0.000 3.264 30 V HA 0.696 4.816 4.120 0.000 0.000 0.304 30 V C 0.087 176.199 176.094 0.031 0.000 1.086 30 V CA -0.430 61.889 62.300 0.031 0.000 1.090 30 V CB 1.364 33.201 31.823 0.023 0.000 1.112 30 V HN 0.583 nan 8.190 nan 0.000 0.472 31 V N 0.069 119.997 119.914 0.023 0.000 2.719 31 V HA 0.526 4.646 4.120 0.000 0.000 0.289 31 V C -0.160 175.944 176.094 0.017 0.000 1.167 31 V CA -1.098 61.215 62.300 0.023 0.000 0.929 31 V CB 0.662 32.499 31.823 0.025 0.000 1.050 31 V HN 1.090 nan 8.190 nan 0.000 0.448 32 R N 2.458 122.966 120.500 0.012 0.000 2.802 32 R HA 0.455 4.795 4.340 0.000 0.000 0.264 32 R C 0.826 177.126 176.300 -0.000 0.000 0.996 32 R CA 0.554 56.656 56.100 0.003 0.000 1.123 32 R CB 0.389 30.689 30.300 0.000 0.000 0.996 32 R HN 1.186 nan 8.270 nan 0.000 0.444 33 A N 0.980 123.791 122.820 -0.016 0.000 2.462 33 A HA 0.412 4.732 4.320 0.000 0.000 0.243 33 A C 1.367 178.919 177.584 -0.055 0.000 1.076 33 A CA 0.612 52.626 52.037 -0.038 0.000 0.773 33 A CB 0.016 18.978 19.000 -0.062 0.000 1.010 33 A HN 0.877 nan 8.150 nan 0.000 0.493 34 G N 1.999 110.751 108.800 -0.080 0.000 2.397 34 G HA2 -0.244 3.716 3.960 0.000 0.000 0.211 34 G HA3 -0.244 3.716 3.960 0.000 0.000 0.211 34 G C 0.312 175.221 174.900 0.016 0.000 1.077 34 G CA 0.198 45.254 45.100 -0.073 0.000 0.649 34 G HN 0.948 nan 8.290 nan 0.000 0.511 35 N N 1.528 120.244 118.700 0.028 0.000 2.329 35 N HA 0.446 5.186 4.740 0.000 0.000 0.237 35 N C 0.566 176.132 175.510 0.092 0.000 1.258 35 N CA 0.958 54.035 53.050 0.046 0.000 0.866 35 N CB 0.602 39.110 38.487 0.034 0.000 1.102 35 N HN 0.939 nan 8.380 nan 0.000 0.440 36 I N -1.472 119.144 120.570 0.076 0.000 2.525 36 I HA 0.315 4.485 4.170 0.000 0.000 0.301 36 I C 0.219 176.339 176.117 0.004 0.000 0.992 36 I CA -0.813 60.536 61.300 0.081 0.000 1.162 36 I CB 1.252 39.289 38.000 0.061 0.000 1.332 36 I HN 0.381 nan 8.210 nan 0.000 0.458 37 L N 4.324 125.523 121.223 -0.041 0.000 2.116 37 L HA 0.337 4.677 4.340 0.000 0.000 0.200 37 L C 0.200 176.973 176.870 -0.162 0.000 1.084 37 L CA 0.578 55.350 54.840 -0.113 0.000 0.766 37 L CB -0.223 41.745 42.059 -0.151 0.000 0.930 37 L HN 0.477 nan 8.230 nan 0.000 0.453 38 V N 0.180 119.988 119.914 -0.177 0.000 2.733 38 V HA 0.371 4.491 4.120 0.000 0.000 0.306 38 V C -0.605 175.409 176.094 -0.133 0.000 1.084 38 V CA -0.782 61.398 62.300 -0.199 0.000 0.905 38 V CB 2.400 34.016 31.823 -0.344 0.000 1.010 38 V HN 0.152 nan 8.190 nan 0.000 0.424 39 R N 4.006 124.452 120.500 -0.091 0.000 2.608 39 R HA 0.282 4.622 4.340 0.000 0.000 0.277 39 R C 0.228 176.512 176.300 -0.026 0.000 1.341 39 R CA -0.083 55.992 56.100 -0.042 0.000 1.199 39 R CB 0.593 30.878 30.300 -0.024 0.000 1.156 39 R HN 0.942 nan 8.270 nan 0.000 0.558 40 Q N 0.202 119.997 119.800 -0.008 0.000 2.166 40 Q HA 0.465 4.805 4.340 0.000 0.000 0.226 40 Q C 0.220 176.272 176.000 0.086 0.000 0.989 40 Q CA -0.855 54.968 55.803 0.033 0.000 0.966 40 Q CB 1.422 30.187 28.738 0.044 0.000 1.173 40 Q HN 0.025 nan 8.270 nan 0.000 0.509 41 R N 0.154 120.706 120.500 0.087 0.000 1.769 41 R HA 0.297 4.637 4.340 0.000 0.000 0.141 41 R C 1.811 178.224 176.300 0.188 0.000 1.855 41 R CA 1.221 57.392 56.100 0.117 0.000 1.662 41 R CB -1.203 29.138 30.300 0.069 0.000 1.064 41 R HN 0.848 nan 8.270 nan 0.000 0.499 42 G N -1.852 106.989 108.800 0.068 0.000 2.454 42 G HA2 -0.089 3.871 3.960 0.000 0.000 0.214 42 G HA3 -0.089 3.871 3.960 0.000 0.000 0.214 42 G C 0.041 174.639 174.900 -0.503 0.000 1.217 42 G CA 1.506 46.589 45.100 -0.029 0.000 0.799 42 G HN 0.464 nan 8.290 nan 0.000 0.538 43 T N -0.935 113.413 114.554 -0.344 0.000 4.350 43 T HA 0.182 4.532 4.350 0.000 0.000 0.164 43 T C 1.096 175.651 174.700 -0.241 0.000 0.638 43 T CA -0.422 61.431 62.100 -0.411 0.000 1.149 43 T CB -0.556 67.993 68.868 -0.531 0.000 1.068 43 T HN 0.251 nan 8.240 nan 0.000 0.531 44 R N 0.539 120.967 120.500 -0.119 0.000 2.092 44 R HA 0.154 4.494 4.340 0.000 0.000 0.231 44 R C -0.220 175.838 176.300 -0.403 0.000 1.119 44 R CA 1.122 57.117 56.100 -0.175 0.000 0.970 44 R CB 0.113 30.437 30.300 0.039 0.000 0.864 44 R HN 0.382 nan 8.270 nan 0.000 0.440 45 F N 1.488 121.309 119.950 -0.214 0.000 2.552 45 F HA 0.332 4.859 4.527 0.000 0.000 0.369 45 F C -0.233 175.328 175.800 -0.399 0.000 1.112 45 F CA -1.155 56.697 58.000 -0.248 0.000 1.129 45 F CB 0.991 39.923 39.000 -0.113 0.000 1.360 45 F HN -0.369 nan 8.300 nan 0.000 0.473 46 K N 3.660 123.733 120.400 -0.545 0.000 2.484 46 K HA 0.107 4.427 4.320 0.000 0.000 0.280 46 K C -2.166 174.104 176.600 -0.551 0.000 1.013 46 K CA -1.299 54.604 56.287 -0.641 0.000 1.029 46 K CB 0.238 32.217 32.500 -0.869 0.000 0.902 46 K HN 0.191 nan 8.250 nan 0.000 0.481 47 P HA -0.201 nan 4.420 nan 0.000 0.275 47 P C -0.058 177.284 177.300 0.071 0.000 1.227 47 P CA 0.406 63.466 63.100 -0.067 0.000 0.808 47 P CB 0.430 32.119 31.700 -0.019 0.000 0.858 48 G N -0.565 108.267 108.800 0.053 0.000 3.042 48 G HA2 0.465 4.425 3.960 0.000 0.000 0.278 48 G HA3 0.465 4.425 3.960 0.000 0.000 0.278 48 G C -1.231 173.864 174.900 0.325 0.000 1.371 48 G CA -0.855 44.310 45.100 0.109 0.000 1.009 48 G HN 0.279 nan 8.290 nan 0.000 0.523 49 K N 0.674 121.438 120.400 0.607 0.000 2.412 49 K HA 0.120 4.440 4.320 0.000 0.000 0.281 49 K C -0.125 176.570 176.600 0.158 0.000 1.027 49 K CA 0.282 56.706 56.287 0.228 0.000 0.989 49 K CB 0.295 32.814 32.500 0.031 0.000 0.935 49 K HN 0.496 nan 8.250 nan 0.000 0.475 50 N N -0.089 118.677 118.700 0.111 0.000 2.741 50 N HA -0.169 4.571 4.740 0.000 0.000 0.250 50 N C -1.634 173.949 175.510 0.121 0.000 1.115 50 N CA 0.817 53.922 53.050 0.091 0.000 0.724 50 N CB -0.906 37.617 38.487 0.062 0.000 1.090 50 N HN 0.223 nan 8.380 nan 0.000 0.558 51 V N -0.550 119.451 119.914 0.145 0.000 2.445 51 V HA 0.769 4.889 4.120 0.000 0.000 0.283 51 V C 0.911 177.088 176.094 0.140 0.000 1.014 51 V CA -0.323 62.067 62.300 0.149 0.000 0.852 51 V CB 1.597 33.464 31.823 0.074 0.000 1.021 51 V HN 0.279 nan 8.190 nan 0.000 0.435 52 G N 3.380 112.329 108.800 0.248 0.000 2.753 52 G HA2 0.909 4.869 3.960 0.000 0.000 0.285 52 G HA3 0.909 4.869 3.960 0.000 0.000 0.285 52 G C -0.886 173.931 174.900 -0.138 0.000 1.344 52 G CA -0.740 44.472 45.100 0.186 0.000 1.050 52 G HN 0.646 nan 8.290 nan 0.000 0.532 53 M N -0.758 118.782 119.600 -0.099 0.000 2.490 53 M HA 0.555 5.035 4.480 0.000 0.000 0.286 53 M C -0.589 175.716 176.300 0.009 0.000 1.185 53 M CA -0.487 54.645 55.300 -0.280 0.000 0.912 53 M CB 1.648 34.142 32.600 -0.177 0.000 1.744 53 M HN 0.900 nan 8.290 nan 0.000 0.494 54 G N 2.097 110.907 108.800 0.016 0.000 3.212 54 G HA2 0.515 4.475 3.960 0.000 0.000 0.188 54 G HA3 0.515 4.475 3.960 0.000 0.000 0.188 54 G C 0.094 174.978 174.900 -0.026 0.000 1.254 54 G CA -0.649 44.492 45.100 0.069 0.000 0.957 54 G HN 0.830 nan 8.290 nan 0.000 0.596 55 R N 0.362 120.810 120.500 -0.086 0.000 2.635 55 R HA -0.208 4.132 4.340 0.000 0.000 0.184 55 R C 2.123 178.166 176.300 -0.430 0.000 0.847 55 R CA 2.305 58.262 56.100 -0.238 0.000 0.772 55 R CB -0.991 29.223 30.300 -0.144 0.000 0.660 55 R HN 0.731 nan 8.270 nan 0.000 0.460 56 D N 0.303 120.552 120.400 -0.251 0.000 2.435 56 D HA -0.202 4.438 4.640 0.000 0.000 0.224 56 D C -0.522 175.735 176.300 -0.072 0.000 0.987 56 D CA 0.344 54.226 54.000 -0.195 0.000 0.989 56 D CB -0.482 40.273 40.800 -0.075 0.000 0.861 56 D HN 0.287 nan 8.370 nan 0.000 0.512 57 F N -0.835 119.081 119.950 -0.057 0.000 2.184 57 F HA -0.177 4.350 4.527 0.000 0.000 0.319 57 F C 0.096 175.829 175.800 -0.112 0.000 1.088 57 F CA 0.443 58.393 58.000 -0.085 0.000 1.118 57 F CB -1.979 36.987 39.000 -0.057 0.000 1.600 57 F HN 0.028 nan 8.300 nan 0.000 0.769 58 T N 3.544 118.097 114.554 -0.002 0.000 2.816 58 T HA 0.854 5.204 4.350 0.000 0.000 0.299 58 T C -0.420 174.080 174.700 -0.334 0.000 1.230 58 T CA -1.071 60.955 62.100 -0.124 0.000 1.007 58 T CB 2.241 71.053 68.868 -0.093 0.000 1.289 58 T HN 0.357 nan 8.240 nan 0.000 0.508 59 L N 2.303 123.334 121.223 -0.321 0.000 2.342 59 L HA 0.859 5.199 4.340 0.000 0.000 0.271 59 L C -0.759 175.942 176.870 -0.281 0.000 1.008 59 L CA -0.827 53.767 54.840 -0.410 0.000 0.818 59 L CB 1.203 43.113 42.059 -0.247 0.000 1.296 59 L HN 0.709 nan 8.230 nan 0.000 0.427 60 F N 0.083 120.013 119.950 -0.034 0.000 3.750 60 F HA 0.979 5.506 4.527 0.000 0.000 0.327 60 F C -0.929 174.854 175.800 -0.028 0.000 1.225 60 F CA -1.505 56.476 58.000 -0.032 0.000 0.928 60 F CB 0.690 39.680 39.000 -0.017 0.000 1.670 60 F HN 0.493 nan 8.300 nan 0.000 0.521 61 A N -0.128 122.907 122.820 0.359 0.000 2.612 61 A HA 0.689 5.009 4.320 0.000 0.000 0.293 61 A C -0.862 176.703 177.584 -0.031 0.000 1.075 61 A CA -0.288 51.839 52.037 0.150 0.000 0.680 61 A CB 1.121 20.170 19.000 0.081 0.000 1.279 61 A HN 1.248 nan 8.150 nan 0.000 0.411 62 L N -0.420 120.793 121.223 -0.017 0.000 2.766 62 L HA 0.579 4.919 4.340 0.000 0.000 0.242 62 L C -0.119 176.733 176.870 -0.030 0.000 1.136 62 L CA -0.308 54.494 54.840 -0.063 0.000 0.933 62 L CB 0.133 42.164 42.059 -0.047 0.000 1.241 62 L HN 0.731 nan 8.230 nan 0.000 0.522 63 V N -2.669 117.242 119.914 -0.006 0.000 2.697 63 V HA 0.463 4.583 4.120 0.000 0.000 0.300 63 V C -0.775 175.323 176.094 0.006 0.000 1.115 63 V CA -1.000 61.299 62.300 -0.001 0.000 0.912 63 V CB 1.376 33.202 31.823 0.005 0.000 1.024 63 V HN 0.125 nan 8.190 nan 0.000 0.431 64 D N 2.796 123.197 120.400 0.002 0.000 2.243 64 D HA 0.491 5.131 4.640 0.000 0.000 0.237 64 D C 0.655 176.961 176.300 0.010 0.000 1.364 64 D CA 1.185 55.189 54.000 0.007 0.000 0.927 64 D CB 0.589 41.392 40.800 0.004 0.000 1.216 64 D HN 1.744 nan 8.370 nan 0.000 0.517 65 G N -2.134 106.674 108.800 0.012 0.000 2.362 65 G HA2 0.061 4.021 3.960 0.000 0.000 0.656 65 G HA3 0.061 4.021 3.960 0.000 0.000 0.656 65 G C -0.947 173.962 174.900 0.016 0.000 1.376 65 G CA -0.628 44.480 45.100 0.014 0.000 0.971 65 G HN 0.442 nan 8.290 nan 0.000 0.636 66 V N 0.663 120.588 119.914 0.020 0.000 2.655 66 V HA 0.364 4.484 4.120 0.000 0.000 0.300 66 V C 1.274 177.376 176.094 0.013 0.000 1.044 66 V CA 0.077 62.392 62.300 0.026 0.000 1.095 66 V CB 1.090 32.933 31.823 0.034 0.000 0.952 66 V HN 0.837 nan 8.190 nan 0.000 0.485 67 V N 5.106 125.019 119.914 -0.001 0.000 3.262 67 V HA 0.684 4.804 4.120 0.000 0.000 0.313 67 V C -0.076 175.979 176.094 -0.065 0.000 1.070 67 V CA -0.508 61.749 62.300 -0.071 0.000 1.049 67 V CB 1.540 33.267 31.823 -0.160 0.000 1.157 67 V HN 1.068 nan 8.190 nan 0.000 0.454 68 E N -0.084 120.008 120.200 -0.179 0.000 2.389 68 E HA 0.470 4.820 4.350 0.000 0.000 0.281 68 E C -2.136 174.345 176.600 -0.197 0.000 1.072 68 E CA -0.770 55.596 56.400 -0.056 0.000 0.845 68 E CB 1.309 31.053 29.700 0.074 0.000 1.239 68 E HN 0.282 nan 8.360 nan 0.000 0.434 69 F N 0.609 120.632 119.950 0.122 0.000 2.483 69 F HA 0.505 5.032 4.527 0.000 0.000 0.329 69 F C 0.169 176.054 175.800 0.142 0.000 1.064 69 F CA -0.651 57.425 58.000 0.127 0.000 0.986 69 F CB 2.012 41.099 39.000 0.146 0.000 1.218 69 F HN 0.490 nan 8.300 nan 0.000 0.484 70 Q N 2.056 122.055 119.800 0.333 0.000 2.269 70 Q HA 0.196 4.536 4.340 0.000 0.000 0.263 70 Q C -2.028 174.096 176.000 0.206 0.000 0.983 70 Q CA -0.686 55.253 55.803 0.226 0.000 0.777 70 Q CB 1.928 30.787 28.738 0.203 0.000 1.273 70 Q HN 0.753 nan 8.270 nan 0.000 0.440 71 D N 3.227 123.716 120.400 0.147 0.000 2.175 71 D HA 0.295 4.935 4.640 0.000 0.000 0.248 71 D C -0.143 176.197 176.300 0.067 0.000 1.047 71 D CA -0.190 53.876 54.000 0.110 0.000 0.883 71 D CB 1.153 41.992 40.800 0.064 0.000 1.180 71 D HN 0.724 nan 8.370 nan 0.000 0.438 72 R N 1.922 122.465 120.500 0.072 0.000 2.549 72 R HA 0.225 4.565 4.340 0.000 0.000 0.344 72 R C 1.508 177.826 176.300 0.030 0.000 0.979 72 R CA 0.093 56.216 56.100 0.038 0.000 1.140 72 R CB 0.825 31.143 30.300 0.030 0.000 1.377 72 R HN 0.706 nan 8.270 nan 0.000 0.541 73 G N 2.483 111.295 108.800 0.020 0.000 4.297 73 G HA2 -0.412 3.548 3.960 0.000 0.000 0.359 73 G HA3 -0.412 3.548 3.960 0.000 0.000 0.359 73 G C 0.911 175.811 174.900 -0.001 0.000 1.454 73 G CA 0.665 45.764 45.100 -0.002 0.000 1.272 73 G HN 0.245 nan 8.290 nan 0.000 0.797 74 R N 1.029 121.532 120.500 0.005 0.000 2.535 74 R HA 0.444 4.784 4.340 0.000 0.000 0.233 74 R C 1.296 177.607 176.300 0.019 0.000 1.202 74 R CA 0.586 56.689 56.100 0.005 0.000 1.205 74 R CB -0.553 29.749 30.300 0.002 0.000 1.153 74 R HN 0.618 nan 8.270 nan 0.000 0.512 75 L N -2.699 118.548 121.223 0.041 0.000 4.194 75 L HA 0.185 4.525 4.340 0.000 0.000 0.409 75 L C 0.512 177.472 176.870 0.150 0.000 1.084 75 L CA 0.310 55.203 54.840 0.089 0.000 1.510 75 L CB 0.823 42.942 42.059 0.099 0.000 1.780 75 L HN 0.404 nan 8.230 nan 0.000 0.634 76 G N 1.203 110.067 108.800 0.106 0.000 2.384 76 G HA2 -0.042 3.918 3.960 0.000 0.000 0.668 76 G HA3 -0.042 3.918 3.960 0.000 0.000 0.668 76 G C -1.247 173.738 174.900 0.141 0.000 1.280 76 G CA -0.930 44.190 45.100 0.034 0.000 0.992 76 G HN 0.042 nan 8.290 nan 0.000 0.512 77 R N -0.711 119.754 120.500 -0.058 0.000 2.711 77 R HA 0.749 5.089 4.340 0.000 0.000 0.284 77 R C -1.122 175.269 176.300 0.152 0.000 0.968 77 R CA -0.713 55.434 56.100 0.078 0.000 0.924 77 R CB 1.680 31.820 30.300 -0.267 0.000 1.162 77 R HN 0.507 nan 8.270 nan 0.000 0.465 78 Y N -0.448 119.910 120.300 0.096 0.000 2.693 78 Y HA 0.577 5.127 4.550 0.000 0.000 0.331 78 Y C -0.374 175.530 175.900 0.006 0.000 1.092 78 Y CA -1.195 56.905 58.100 0.000 0.000 1.131 78 Y CB 1.690 40.000 38.460 -0.250 0.000 1.318 78 Y HN 0.130 nan 8.280 nan 0.000 0.510 79 V N 1.973 121.816 119.914 -0.118 0.000 2.516 79 V HA 0.265 4.385 4.120 0.000 0.000 0.271 79 V C -0.970 174.922 176.094 -0.337 0.000 0.992 79 V CA -0.852 61.216 62.300 -0.386 0.000 0.857 79 V CB 0.358 31.948 31.823 -0.388 0.000 1.047 79 V HN 0.685 nan 8.190 nan 0.000 0.455 80 H N 2.406 121.399 119.070 -0.127 0.000 2.487 80 H HA 0.521 5.077 4.556 0.000 0.000 0.333 80 H C -0.374 174.892 175.328 -0.104 0.000 1.114 80 H CA -0.457 55.550 56.048 -0.067 0.000 1.310 80 H CB 2.643 32.387 29.762 -0.029 0.000 1.462 80 H HN 0.359 nan 8.280 nan 0.000 0.516 81 V N 4.346 124.306 119.914 0.076 0.000 2.220 81 V HA 0.117 4.237 4.120 0.000 0.000 0.265 81 V C 0.851 176.962 176.094 0.029 0.000 1.078 81 V CA -0.540 61.774 62.300 0.023 0.000 0.872 81 V CB -0.073 31.765 31.823 0.024 0.000 1.121 81 V HN 0.574 nan 8.190 nan 0.000 0.460 82 R N 5.051 125.565 120.500 0.023 0.000 2.502 82 R HA 0.088 4.428 4.340 0.000 0.000 0.292 82 R C -2.087 174.219 176.300 0.010 0.000 0.998 82 R CA -0.670 55.437 56.100 0.012 0.000 1.056 82 R CB 0.747 31.055 30.300 0.012 0.000 0.939 82 R HN 0.379 nan 8.270 nan 0.000 0.411 83 P HA 0.078 nan 4.420 nan 0.000 0.342 83 P C -1.315 175.989 177.300 0.006 0.000 1.397 83 P CA -0.183 62.920 63.100 0.006 0.000 0.838 83 P CB 0.349 32.051 31.700 0.003 0.000 2.030 84 L N -3.366 117.859 121.223 0.004 0.000 2.471 84 L HA 0.824 5.164 4.340 0.000 0.000 0.263 84 L C -0.479 176.392 176.870 0.002 0.000 0.985 84 L CA -1.087 53.755 54.840 0.004 0.000 0.868 84 L CB 0.451 42.513 42.059 0.005 0.000 1.203 84 L HN 0.199 nan 8.230 nan 0.000 0.429 85 A N 0.000 122.821 122.820 0.001 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 85 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486