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 1b27_1_E DATA FIRST_RESID 2 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFXXXX XXXXXGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.612 176.600 0.020 0.000 0.988 2 K CA 0.000 56.296 56.287 0.014 0.000 0.838 2 K CB 0.000 32.508 32.500 0.013 0.000 1.064 3 K N 0.597 121.009 120.400 0.020 0.000 2.653 3 K HA 0.542 4.860 4.320 -0.003 0.000 0.274 3 K C -2.073 174.541 176.600 0.023 0.000 0.974 3 K CA -0.323 55.978 56.287 0.025 0.000 0.868 3 K CB 2.054 34.565 32.500 0.019 0.000 1.408 3 K HN 0.889 nan 8.250 nan 0.000 0.397 4 A N 2.569 125.407 122.820 0.030 0.000 2.292 4 A HA 0.598 4.916 4.320 -0.003 0.000 0.319 4 A C -0.855 176.736 177.584 0.012 0.000 1.206 4 A CA -0.645 51.409 52.037 0.027 0.000 0.835 4 A CB 1.183 20.213 19.000 0.051 0.000 1.164 4 A HN 0.310 nan 8.150 nan 0.000 0.505 5 V N 4.809 124.722 119.914 -0.002 0.000 2.334 5 V HA 0.252 4.370 4.120 -0.003 0.000 0.281 5 V C -0.491 175.574 176.094 -0.049 0.000 1.016 5 V CA -0.451 61.836 62.300 -0.022 0.000 0.832 5 V CB 1.047 32.855 31.823 -0.025 0.000 0.999 5 V HN 0.685 nan 8.190 nan 0.000 0.439 6 I N 4.484 125.004 120.570 -0.083 0.000 2.291 6 I HA 0.266 4.434 4.170 -0.003 0.000 0.290 6 I C 0.473 176.441 176.117 -0.249 0.000 1.050 6 I CA -0.270 60.926 61.300 -0.173 0.000 1.245 6 I CB 0.700 38.553 38.000 -0.247 0.000 1.405 6 I HN 0.527 nan 8.210 nan 0.000 0.478 7 N N 5.277 123.863 118.700 -0.189 0.000 2.415 7 N HA 0.113 4.851 4.740 -0.003 0.000 0.250 7 N C 1.259 176.629 175.510 -0.234 0.000 1.127 7 N CA 0.102 53.045 53.050 -0.179 0.000 0.945 7 N CB 1.296 39.716 38.487 -0.112 0.000 1.196 7 N HN 0.757 nan 8.380 nan 0.000 0.499 8 G N 2.677 111.290 108.800 -0.313 0.000 2.443 8 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.219 8 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.219 8 G C 1.189 175.973 174.900 -0.194 0.000 1.131 8 G CA 0.327 45.224 45.100 -0.338 0.000 0.775 8 G HN 0.640 nan 8.290 nan 0.000 0.547 9 E N -0.338 119.777 120.200 -0.141 0.000 2.110 9 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 9 E C 2.316 178.869 176.600 -0.079 0.000 0.988 9 E CA 0.907 57.252 56.400 -0.092 0.000 0.804 9 E CB 0.121 29.777 29.700 -0.073 0.000 0.745 9 E HN 0.270 nan 8.360 nan 0.000 0.458 10 Q N -0.592 119.156 119.800 -0.087 0.000 2.356 10 Q HA 0.095 4.433 4.340 -0.003 0.000 0.205 10 Q C -0.075 175.884 176.000 -0.069 0.000 0.901 10 Q CA 0.014 55.776 55.803 -0.068 0.000 0.938 10 Q CB 0.515 29.215 28.738 -0.062 0.000 1.081 10 Q HN 0.137 nan 8.270 nan 0.000 0.517 11 I N 1.815 122.329 120.570 -0.094 0.000 2.587 11 I HA 0.010 4.178 4.170 -0.003 0.000 0.284 11 I C 1.713 177.801 176.117 -0.049 0.000 1.134 11 I CA 0.174 61.424 61.300 -0.083 0.000 1.410 11 I CB 0.147 38.072 38.000 -0.125 0.000 1.392 11 I HN 0.216 nan 8.210 nan 0.000 0.545 12 R N 2.538 123.021 120.500 -0.028 0.000 2.080 12 R HA 0.056 4.394 4.340 -0.003 0.000 0.222 12 R C 0.710 177.009 176.300 -0.002 0.000 1.107 12 R CA 1.294 57.386 56.100 -0.013 0.000 0.980 12 R CB 0.171 30.468 30.300 -0.005 0.000 0.879 12 R HN 0.849 nan 8.270 nan 0.000 0.439 13 S N -1.594 114.109 115.700 0.006 0.000 2.643 13 S HA 0.164 4.632 4.470 -0.003 0.000 0.270 13 S C 0.417 175.039 174.600 0.038 0.000 1.166 13 S CA -0.870 57.344 58.200 0.023 0.000 0.815 13 S CB 0.876 64.095 63.200 0.030 0.000 1.139 13 S HN -0.010 nan 8.310 nan 0.000 0.472 14 I N 1.661 122.269 120.570 0.063 0.000 2.286 14 I HA -0.058 4.110 4.170 -0.003 0.000 0.248 14 I C 2.252 178.464 176.117 0.159 0.000 1.115 14 I CA 1.878 63.239 61.300 0.101 0.000 1.392 14 I CB -0.705 37.377 38.000 0.138 0.000 1.065 14 I HN 0.732 nan 8.210 nan 0.000 0.418 15 S N 0.044 115.829 115.700 0.141 0.000 2.382 15 S HA -0.234 4.234 4.470 -0.003 0.000 0.228 15 S C 1.740 176.419 174.600 0.133 0.000 1.027 15 S CA 1.615 59.905 58.200 0.150 0.000 0.991 15 S CB -0.493 62.755 63.200 0.080 0.000 0.823 15 S HN 0.703 nan 8.310 nan 0.000 0.469 16 D N 1.074 121.522 120.400 0.079 0.000 2.144 16 D HA -0.050 4.588 4.640 -0.003 0.000 0.200 16 D C 1.902 178.230 176.300 0.047 0.000 0.978 16 D CA 0.707 54.739 54.000 0.053 0.000 0.833 16 D CB -0.298 40.515 40.800 0.023 0.000 0.961 16 D HN 0.283 nan 8.370 nan 0.000 0.470 17 L N 0.032 121.270 121.223 0.025 0.000 1.989 17 L HA -0.212 4.126 4.340 -0.003 0.000 0.211 17 L C 2.428 179.294 176.870 -0.008 0.000 1.071 17 L CA 1.544 56.366 54.840 -0.030 0.000 0.749 17 L CB -0.534 41.480 42.059 -0.075 0.000 0.890 17 L HN 0.316 nan 8.230 nan 0.000 0.431 18 H N -0.702 118.468 119.070 0.167 0.000 2.352 18 H HA -0.221 4.333 4.556 -0.004 0.000 0.299 18 H C 2.301 177.774 175.328 0.241 0.000 1.097 18 H CA 1.721 57.925 56.048 0.259 0.000 1.311 18 H CB -0.031 29.856 29.762 0.208 0.000 1.377 18 H HN 0.387 nan 8.280 nan 0.000 0.504 19 Q N -0.147 119.800 119.800 0.245 0.000 2.096 19 Q HA -0.099 4.239 4.340 -0.003 0.000 0.204 19 Q C 2.430 178.496 176.000 0.110 0.000 0.982 19 Q CA 1.995 57.894 55.803 0.161 0.000 0.850 19 Q CB -0.301 28.498 28.738 0.101 0.000 0.901 19 Q HN 0.332 nan 8.270 nan 0.000 0.422 20 T N 0.344 114.946 114.554 0.080 0.000 2.777 20 T HA -0.079 4.268 4.350 -0.003 0.000 0.266 20 T C 1.674 176.408 174.700 0.058 0.000 1.040 20 T CA 1.016 63.143 62.100 0.045 0.000 1.141 20 T CB -0.202 68.671 68.868 0.008 0.000 0.868 20 T HN 0.161 nan 8.240 nan 0.000 0.444 21 L N 0.683 121.964 121.223 0.096 0.000 2.093 21 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 21 L C 2.637 179.505 176.870 -0.003 0.000 1.085 21 L CA 1.277 56.178 54.840 0.102 0.000 0.755 21 L CB -0.465 41.701 42.059 0.178 0.000 0.904 21 L HN 0.182 nan 8.230 nan 0.000 0.435 22 K N 0.288 120.683 120.400 -0.009 0.000 2.009 22 K HA -0.212 4.106 4.320 -0.003 0.000 0.210 22 K C 2.216 178.783 176.600 -0.054 0.000 1.049 22 K CA 1.410 57.630 56.287 -0.112 0.000 0.929 22 K CB 0.123 32.652 32.500 0.049 0.000 0.714 22 K HN 0.082 nan 8.250 nan 0.000 0.440 23 K N 0.675 121.077 120.400 0.003 0.000 2.057 23 K HA -0.092 4.226 4.320 -0.003 0.000 0.206 23 K C 2.028 178.632 176.600 0.007 0.000 1.050 23 K CA 1.098 57.389 56.287 0.006 0.000 0.935 23 K CB -0.203 32.306 32.500 0.015 0.000 0.715 23 K HN 0.263 nan 8.250 nan 0.000 0.439 24 E N 0.874 121.083 120.200 0.016 0.000 2.077 24 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 24 E C 1.883 178.502 176.600 0.031 0.000 0.989 24 E CA 0.899 57.314 56.400 0.025 0.000 0.800 24 E CB -0.002 29.721 29.700 0.038 0.000 0.746 24 E HN 0.292 nan 8.360 nan 0.000 0.452 25 L N -0.242 120.997 121.223 0.026 0.000 2.667 25 L HA 0.308 4.646 4.340 -0.003 0.000 0.232 25 L C 0.547 177.431 176.870 0.024 0.000 1.138 25 L CA 0.003 54.864 54.840 0.035 0.000 0.921 25 L CB 0.053 42.141 42.059 0.050 0.000 1.180 25 L HN -0.055 nan 8.230 nan 0.000 0.487 26 A N 0.899 123.726 122.820 0.012 0.000 2.610 26 A HA -0.197 4.121 4.320 -0.003 0.000 0.299 26 A C 0.391 178.035 177.584 0.099 0.000 1.487 26 A CA 0.456 52.522 52.037 0.049 0.000 0.743 26 A CB -2.339 16.707 19.000 0.076 0.000 1.070 26 A HN 0.367 nan 8.150 nan 0.000 0.439 27 L N 0.342 121.490 121.223 -0.126 0.000 2.476 27 L HA 0.390 4.728 4.340 -0.003 0.000 0.255 27 L C -1.136 175.402 176.870 -0.553 0.000 1.218 27 L CA -1.905 52.669 54.840 -0.443 0.000 0.819 27 L CB -0.074 41.530 42.059 -0.758 0.000 1.119 27 L HN 0.351 nan 8.230 nan 0.000 0.485 28 P HA -0.012 nan 4.420 nan 0.000 0.270 28 P C -0.349 176.500 177.300 -0.751 0.000 1.223 28 P CA -0.248 62.025 63.100 -1.378 0.000 0.785 28 P CB 0.562 30.596 31.700 -2.777 0.000 0.923 29 E N 1.602 121.501 120.200 -0.502 0.000 2.204 29 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 29 E C 1.488 178.001 176.600 -0.145 0.000 0.989 29 E CA 1.545 57.823 56.400 -0.204 0.000 0.824 29 E CB -1.442 28.218 29.700 -0.066 0.000 0.756 29 E HN 0.590 nan 8.360 nan 0.000 0.477 30 Y N -1.094 119.153 120.300 -0.089 0.000 2.529 30 Y HA 0.181 4.728 4.550 -0.006 0.000 0.290 30 Y C 0.144 176.009 175.900 -0.059 0.000 1.177 30 Y CA -1.465 56.593 58.100 -0.070 0.000 1.305 30 Y CB -1.387 37.029 38.460 -0.074 0.000 1.047 30 Y HN -0.038 nan 8.280 nan 0.000 0.522 31 Y N 3.137 123.293 120.300 -0.239 0.000 2.910 31 Y HA 0.077 4.624 4.550 -0.004 0.000 0.358 31 Y C 1.598 177.471 175.900 -0.045 0.000 1.293 31 Y CA 0.236 58.239 58.100 -0.162 0.000 1.630 31 Y CB 0.628 38.958 38.460 -0.216 0.000 1.178 31 Y HN 0.353 nan 8.280 nan 0.000 0.550 32 G N 3.980 112.559 108.800 -0.369 0.000 2.679 32 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.212 32 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.212 32 G C 0.141 174.594 174.900 -0.744 0.000 1.137 32 G CA 0.371 45.216 45.100 -0.425 0.000 0.787 32 G HN 0.908 nan 8.290 nan 0.000 0.534 33 E N -0.332 118.960 120.200 -1.514 0.000 2.222 33 E HA -0.241 4.107 4.350 -0.003 0.000 0.189 33 E C -0.254 175.646 176.600 -1.166 0.000 1.415 33 E CA 0.671 56.322 56.400 -1.249 0.000 0.689 33 E CB -1.755 27.626 29.700 -0.531 0.000 1.107 33 E HN 0.869 nan 8.360 nan 0.000 0.350 34 N N -1.717 116.341 118.700 -1.069 0.000 3.185 34 N HA 0.232 4.970 4.740 -0.003 0.000 0.238 34 N C 0.039 175.458 175.510 -0.152 0.000 1.451 34 N CA -0.918 51.823 53.050 -0.514 0.000 0.888 34 N CB 0.275 38.594 38.487 -0.279 0.000 1.413 34 N HN -0.035 nan 8.380 nan 0.000 0.511 35 L N -0.463 120.783 121.223 0.038 0.000 2.131 35 L HA -0.050 4.288 4.340 -0.003 0.000 0.210 35 L C 0.899 177.857 176.870 0.146 0.000 1.092 35 L CA 1.247 56.175 54.840 0.147 0.000 0.759 35 L CB -0.413 41.717 42.059 0.118 0.000 0.903 35 L HN 0.635 nan 8.230 nan 0.000 0.435 36 D N 0.236 120.686 120.400 0.084 0.000 2.149 36 D HA -0.101 4.537 4.640 -0.003 0.000 0.201 36 D C 2.256 178.667 176.300 0.186 0.000 0.972 36 D CA 1.366 55.442 54.000 0.126 0.000 0.835 36 D CB 0.138 40.970 40.800 0.053 0.000 0.966 36 D HN 0.298 nan 8.370 nan 0.000 0.476 37 A N 1.430 124.309 122.820 0.099 0.000 1.883 37 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 37 A C 2.179 179.956 177.584 0.322 0.000 1.186 37 A CA 1.058 53.176 52.037 0.135 0.000 0.624 37 A CB -0.807 18.121 19.000 -0.121 0.000 0.822 37 A HN 0.210 nan 8.150 nan 0.000 0.444 38 L N -0.561 120.887 121.223 0.374 0.000 1.989 38 L HA -0.190 4.148 4.340 -0.003 0.000 0.211 38 L C 2.341 179.310 176.870 0.164 0.000 1.071 38 L CA 2.456 57.492 54.840 0.326 0.000 0.749 38 L CB -0.948 41.303 42.059 0.321 0.000 0.890 38 L HN 0.719 nan 8.230 nan 0.000 0.431 39 W N 0.473 121.791 121.300 0.030 0.000 2.335 39 W HA -0.297 4.362 4.660 -0.001 0.000 0.311 39 W C 2.181 178.720 176.519 0.033 0.000 1.213 39 W CA 1.929 59.274 57.345 -0.001 0.000 1.274 39 W CB -0.407 29.060 29.460 0.011 0.000 1.148 39 W HN 0.448 nan 8.180 nan 0.000 0.498 40 D N 0.592 121.046 120.400 0.089 0.000 2.092 40 D HA -0.201 4.437 4.640 -0.003 0.000 0.193 40 D C 2.363 178.637 176.300 -0.043 0.000 0.994 40 D CA 2.815 56.811 54.000 -0.007 0.000 0.828 40 D CB -0.610 40.272 40.800 0.137 0.000 0.963 40 D HN 0.075 nan 8.370 nan 0.000 0.450 41 A N 0.048 122.878 122.820 0.016 0.000 1.940 41 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 41 A C 2.453 180.015 177.584 -0.037 0.000 1.176 41 A CA 1.338 53.374 52.037 -0.002 0.000 0.631 41 A CB -0.817 18.103 19.000 -0.135 0.000 0.814 41 A HN 0.409 nan 8.150 nan 0.000 0.446 42 L N -0.412 120.723 121.223 -0.147 0.000 2.313 42 L HA -0.064 4.274 4.340 -0.003 0.000 0.214 42 L C 2.488 179.290 176.870 -0.114 0.000 1.119 42 L CA 1.561 56.312 54.840 -0.149 0.000 0.809 42 L CB -0.543 41.359 42.059 -0.261 0.000 0.933 42 L HN 0.632 nan 8.230 nan 0.000 0.449 43 T N -4.779 109.597 114.554 -0.296 0.000 3.040 43 T HA 0.198 4.546 4.350 -0.003 0.000 0.250 43 T C 1.147 175.793 174.700 -0.090 0.000 1.058 43 T CA 0.489 62.418 62.100 -0.285 0.000 0.988 43 T CB 0.683 69.109 68.868 -0.737 0.000 0.993 43 T HN 0.260 nan 8.240 nan 0.000 0.519 44 G N -0.549 108.229 108.800 -0.037 0.000 5.302 44 G HA2 0.382 4.340 3.960 -0.003 0.000 0.223 44 G HA3 0.382 4.340 3.960 -0.003 0.000 0.223 44 G C -0.036 174.949 174.900 0.141 0.000 0.832 44 G CA -0.289 44.835 45.100 0.040 0.000 0.714 44 G HN 0.342 nan 8.290 nan 0.000 0.444 45 W N 0.408 121.618 121.300 -0.150 0.000 5.194 45 W HA 0.140 4.800 4.660 0.001 0.000 0.160 45 W C 0.039 176.412 176.519 -0.244 0.000 1.096 45 W CA 0.946 58.199 57.345 -0.154 0.000 1.802 45 W CB 0.088 29.478 29.460 -0.118 0.000 0.525 45 W HN 0.247 nan 8.180 nan 0.000 1.087 46 V N 2.204 122.079 119.914 -0.064 0.000 2.872 46 V HA 0.222 4.340 4.120 -0.003 0.000 0.307 46 V C 0.230 175.965 176.094 -0.598 0.000 1.072 46 V CA -0.078 62.095 62.300 -0.213 0.000 1.148 46 V CB 0.698 32.446 31.823 -0.126 0.000 0.954 46 V HN 0.209 nan 8.190 nan 0.000 0.490 47 E N 1.876 121.826 120.200 -0.416 0.000 2.390 47 E HA 0.369 4.717 4.350 -0.003 0.000 0.261 47 E C -1.448 174.920 176.600 -0.386 0.000 1.076 47 E CA -0.362 55.810 56.400 -0.380 0.000 0.905 47 E CB 0.607 30.198 29.700 -0.181 0.000 0.984 47 E HN 0.760 nan 8.360 nan 0.000 0.427 48 Y N 1.322 121.604 120.300 -0.030 0.000 2.512 48 Y HA 0.363 4.911 4.550 -0.003 0.000 0.348 48 Y C -1.902 173.989 175.900 -0.015 0.000 0.990 48 Y CA -2.530 55.561 58.100 -0.015 0.000 1.033 48 Y CB 0.865 39.313 38.460 -0.020 0.000 1.259 48 Y HN 0.498 nan 8.280 nan 0.000 0.461 49 P HA 0.256 nan 4.420 nan 0.000 0.274 49 P C -1.319 176.080 177.300 0.165 0.000 1.231 49 P CA -0.369 62.835 63.100 0.174 0.000 0.790 49 P CB 1.164 32.916 31.700 0.087 0.000 0.951 50 L N 3.159 124.505 121.223 0.205 0.000 2.305 50 L HA 0.349 4.687 4.340 -0.003 0.000 0.284 50 L C -0.958 175.988 176.870 0.126 0.000 1.013 50 L CA -0.823 54.123 54.840 0.176 0.000 0.819 50 L CB 1.239 43.457 42.059 0.265 0.000 1.227 50 L HN 0.059 nan 8.230 nan 0.000 0.417 51 V N 6.652 126.619 119.914 0.088 0.000 2.328 51 V HA 0.404 4.522 4.120 -0.003 0.000 0.278 51 V C -0.350 175.772 176.094 0.047 0.000 1.021 51 V CA -0.579 61.757 62.300 0.059 0.000 0.838 51 V CB 1.446 33.293 31.823 0.041 0.000 0.999 51 V HN 0.645 nan 8.190 nan 0.000 0.447 52 L N 4.949 126.185 121.223 0.023 0.000 2.298 52 L HA 0.576 4.914 4.340 -0.003 0.000 0.284 52 L C -0.139 176.723 176.870 -0.014 0.000 1.013 52 L CA 0.089 54.912 54.840 -0.028 0.000 0.824 52 L CB 1.502 43.443 42.059 -0.197 0.000 1.221 52 L HN 0.756 nan 8.230 nan 0.000 0.418 53 E N 5.517 125.727 120.200 0.016 0.000 2.109 53 E HA 0.084 4.432 4.350 -0.003 0.000 0.278 53 E C -1.414 175.239 176.600 0.089 0.000 0.954 53 E CA -0.581 55.845 56.400 0.043 0.000 0.779 53 E CB 0.726 30.438 29.700 0.021 0.000 1.093 53 E HN 0.736 nan 8.360 nan 0.000 0.401 54 W N 7.416 128.648 121.300 -0.115 0.000 2.120 54 W HA 0.265 4.923 4.660 -0.004 0.000 0.371 54 W C -0.539 175.940 176.519 -0.067 0.000 0.865 54 W CA -0.812 56.466 57.345 -0.111 0.000 1.529 54 W CB 0.511 29.893 29.460 -0.129 0.000 1.623 54 W HN 0.489 nan 8.180 nan 0.000 0.325 55 R N 3.037 123.456 120.500 -0.134 0.000 2.267 55 R HA 0.195 4.533 4.340 -0.003 0.000 0.319 55 R C 0.814 177.011 176.300 -0.172 0.000 1.067 55 R CA 0.810 56.843 56.100 -0.112 0.000 0.936 55 R CB 0.702 30.945 30.300 -0.096 0.000 1.006 55 R HN 0.578 nan 8.270 nan 0.000 0.452 56 Q N 0.634 120.382 119.800 -0.088 0.000 2.423 56 Q HA -0.106 4.232 4.340 -0.003 0.000 0.368 56 Q C -1.167 174.759 176.000 -0.123 0.000 1.371 56 Q CA 1.770 57.528 55.803 -0.075 0.000 1.106 56 Q CB -2.391 nan 28.738 nan 0.000 1.263 56 Q HN 0.938 nan 8.270 nan 0.000 0.325 68 A N 0.680 123.617 122.820 0.194 0.000 1.897 68 A HA 0.198 4.516 4.320 -0.003 0.000 0.215 68 A C 1.958 179.736 177.584 0.324 0.000 1.181 68 A CA 2.435 54.689 52.037 0.362 0.000 0.620 68 A CB -0.380 18.864 19.000 0.405 0.000 0.821 68 A HN 0.409 nan 8.150 nan 0.000 0.443 69 E N 0.432 120.742 120.200 0.184 0.000 2.077 69 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 69 E C 2.182 178.805 176.600 0.038 0.000 0.989 69 E CA 1.517 57.960 56.400 0.072 0.000 0.800 69 E CB -0.392 29.343 29.700 0.059 0.000 0.746 69 E HN 0.461 nan 8.360 nan 0.000 0.452 70 S N -0.785 114.960 115.700 0.076 0.000 2.368 70 S HA -0.205 4.263 4.470 -0.003 0.000 0.226 70 S C 1.962 176.617 174.600 0.091 0.000 1.044 70 S CA 1.480 59.725 58.200 0.075 0.000 1.062 70 S CB -0.457 62.802 63.200 0.099 0.000 0.931 70 S HN 0.196 nan 8.310 nan 0.000 0.440 71 V N 1.497 121.493 119.914 0.135 0.000 2.307 71 V HA -0.127 3.990 4.120 -0.003 0.000 0.245 71 V C 2.235 178.382 176.094 0.088 0.000 1.045 71 V CA 1.612 64.023 62.300 0.185 0.000 1.024 71 V CB -0.671 31.341 31.823 0.316 0.000 0.651 71 V HN 0.360 nan 8.190 nan 0.000 0.449 72 L N 0.424 121.496 121.223 -0.252 0.000 2.012 72 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 72 L C 2.561 179.363 176.870 -0.113 0.000 1.073 72 L CA 2.548 57.093 54.840 -0.492 0.000 0.748 72 L CB -0.889 40.727 42.059 -0.738 0.000 0.891 72 L HN 0.487 nan 8.230 nan 0.000 0.431 73 Q N -1.162 118.606 119.800 -0.053 0.000 2.234 73 Q HA -0.162 4.176 4.340 -0.003 0.000 0.206 73 Q C 1.885 177.928 176.000 0.071 0.000 0.980 73 Q CA 2.202 58.008 55.803 0.004 0.000 0.869 73 Q CB -0.248 28.488 28.738 -0.004 0.000 0.912 73 Q HN 0.444 nan 8.270 nan 0.000 0.436 74 V N 0.094 120.074 119.914 0.111 0.000 2.427 74 V HA -0.194 3.924 4.120 -0.003 0.000 0.248 74 V C 1.788 177.982 176.094 0.167 0.000 1.051 74 V CA 1.697 64.092 62.300 0.157 0.000 1.048 74 V CB -0.697 31.211 31.823 0.143 0.000 0.666 74 V HN 0.359 nan 8.190 nan 0.000 0.456 75 F N 0.420 120.400 119.950 0.051 0.000 2.146 75 F HA -0.097 4.428 4.527 -0.003 0.000 0.298 75 F C 2.621 178.440 175.800 0.032 0.000 1.096 75 F CA 1.513 59.532 58.000 0.033 0.000 1.275 75 F CB -0.450 38.521 39.000 -0.048 0.000 1.008 75 F HN -0.040 nan 8.300 nan 0.000 0.480 76 R N 0.153 120.763 120.500 0.184 0.000 2.081 76 R HA -0.145 4.193 4.340 -0.003 0.000 0.235 76 R C 2.521 178.894 176.300 0.122 0.000 1.131 76 R CA 1.555 57.717 56.100 0.103 0.000 0.960 76 R CB -0.901 29.420 30.300 0.036 0.000 0.856 76 R HN 0.409 nan 8.270 nan 0.000 0.436 77 E N 1.009 121.307 120.200 0.162 0.000 2.077 77 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 77 E C 1.931 178.756 176.600 0.375 0.000 0.989 77 E CA 1.295 57.834 56.400 0.231 0.000 0.800 77 E CB -0.586 29.230 29.700 0.194 0.000 0.746 77 E HN 0.514 nan 8.360 nan 0.000 0.452 78 A N 1.012 124.043 122.820 0.351 0.000 1.877 78 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 78 A C 2.302 179.906 177.584 0.034 0.000 1.186 78 A CA 2.276 54.363 52.037 0.084 0.000 0.620 78 A CB -0.382 18.567 19.000 -0.085 0.000 0.822 78 A HN 0.465 nan 8.150 nan 0.000 0.443 79 K N -0.268 120.171 120.400 0.064 0.000 2.097 79 K HA -0.075 4.243 4.320 -0.003 0.000 0.206 79 K C 1.945 178.557 176.600 0.021 0.000 1.049 79 K CA 1.295 57.596 56.287 0.023 0.000 0.933 79 K CB -0.299 32.228 32.500 0.046 0.000 0.717 79 K HN 0.359 nan 8.250 nan 0.000 0.442 80 A N 0.625 123.482 122.820 0.062 0.000 2.067 80 A HA -0.074 4.244 4.320 -0.003 0.000 0.217 80 A C 1.747 179.371 177.584 0.068 0.000 1.156 80 A CA 1.136 53.206 52.037 0.056 0.000 0.683 80 A CB -0.221 18.817 19.000 0.063 0.000 0.808 80 A HN 0.421 nan 8.150 nan 0.000 0.455 81 E N -1.008 119.254 120.200 0.103 0.000 2.347 81 E HA 0.149 4.497 4.350 -0.003 0.000 0.196 81 E C 1.254 177.862 176.600 0.012 0.000 1.008 81 E CA 1.111 57.573 56.400 0.103 0.000 0.852 81 E CB -0.099 29.698 29.700 0.161 0.000 0.783 81 E HN 0.666 nan 8.360 nan 0.000 0.505 82 G N -1.325 107.455 108.800 -0.034 0.000 2.336 82 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.194 82 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.194 82 G C 0.377 175.164 174.900 -0.188 0.000 0.999 82 G CA -0.122 44.927 45.100 -0.085 0.000 0.669 82 G HN 0.526 nan 8.290 nan 0.000 0.482 83 A N 0.632 123.302 122.820 -0.249 0.000 2.498 83 A HA 0.465 4.783 4.320 -0.003 0.000 0.239 83 A C 0.398 177.722 177.584 -0.433 0.000 1.068 83 A CA 0.836 52.553 52.037 -0.535 0.000 0.766 83 A CB 0.291 19.020 19.000 -0.453 0.000 1.003 83 A HN 0.397 nan 8.150 nan 0.000 0.497 84 D N 2.151 122.181 120.400 -0.617 0.000 2.551 84 D HA 0.310 4.948 4.640 -0.003 0.000 0.223 84 D C -0.613 175.638 176.300 -0.083 0.000 1.144 84 D CA 0.259 54.106 54.000 -0.255 0.000 1.025 84 D CB -0.657 40.036 40.800 -0.178 0.000 1.085 84 D HN 0.352 nan 8.370 nan 0.000 0.506 85 I N 1.951 122.503 120.570 -0.029 0.000 2.389 85 I HA 0.192 4.360 4.170 -0.003 0.000 0.288 85 I C 0.143 176.292 176.117 0.052 0.000 0.999 85 I CA -0.536 60.807 61.300 0.073 0.000 1.129 85 I CB 2.056 40.135 38.000 0.131 0.000 1.288 85 I HN -0.023 nan 8.210 nan 0.000 0.444 86 T N 7.193 121.781 114.554 0.057 0.000 2.749 86 T HA 0.608 4.956 4.350 -0.003 0.000 0.287 86 T C -0.172 174.542 174.700 0.024 0.000 0.970 86 T CA -0.294 61.826 62.100 0.033 0.000 0.980 86 T CB 0.746 69.629 68.868 0.026 0.000 0.924 86 T HN 0.232 nan 8.240 nan 0.000 0.456 87 I N 3.823 124.395 120.570 0.004 0.000 2.378 87 I HA 0.457 4.625 4.170 -0.003 0.000 0.291 87 I C -0.298 175.812 176.117 -0.012 0.000 0.992 87 I CA -0.758 60.525 61.300 -0.029 0.000 1.154 87 I CB 1.429 39.384 38.000 -0.075 0.000 1.315 87 I HN 0.482 nan 8.210 nan 0.000 0.448 88 I N 6.989 127.563 120.570 0.006 0.000 2.330 88 I HA 0.302 4.470 4.170 -0.003 0.000 0.289 88 I C -0.439 175.713 176.117 0.059 0.000 1.001 88 I CA -0.474 60.841 61.300 0.026 0.000 1.193 88 I CB 1.023 39.038 38.000 0.026 0.000 1.345 88 I HN 0.358 nan 8.210 nan 0.000 0.461 89 L N 7.132 128.387 121.223 0.054 0.000 2.315 89 L HA 0.315 4.653 4.340 -0.003 0.000 0.278 89 L C 0.526 177.439 176.870 0.071 0.000 1.088 89 L CA -0.106 54.789 54.840 0.093 0.000 0.899 89 L CB 0.065 42.165 42.059 0.068 0.000 1.277 89 L HN 0.708 nan 8.230 nan 0.000 0.431 90 S N 0.000 115.741 115.700 0.069 0.000 2.498 90 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 90 S CA 0.000 58.222 58.200 0.036 0.000 1.107 90 S CB 0.000 63.213 63.200 0.022 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517