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 3imo_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMALTVKDVN ILSQYISGVM ARADHHAGNV EEIALALAGA ILWRKDDTNI DATA SEQUENCE KVMAXXXXXK NVLWVTINGE RYAFSYNHSS EKIEMRKGXX XXNTIHEFDN DATA SEQUENCE STPLSKLVEI FKGL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.348 175.328 0.033 0.000 0.993 0 H CA 0.000 56.068 56.048 0.034 0.000 1.023 0 H CB 0.000 29.786 29.762 0.040 0.000 1.292 1 M N 1.907 121.425 119.600 -0.138 0.000 2.465 1 M HA 0.645 5.125 4.480 0.001 0.000 0.316 1 M C -1.158 175.115 176.300 -0.044 0.000 1.121 1 M CA -0.659 54.539 55.300 -0.169 0.000 0.934 1 M CB 2.765 35.176 32.600 -0.315 0.000 1.692 1 M HN 0.343 nan 8.290 nan 0.000 0.444 2 A N 2.968 125.776 122.820 -0.021 0.000 2.353 2 A HA 0.785 5.106 4.320 0.001 0.000 0.299 2 A C -1.641 175.940 177.584 -0.004 0.000 1.089 2 A CA -0.628 51.412 52.037 0.005 0.000 0.736 2 A CB 1.152 20.157 19.000 0.008 0.000 1.195 2 A HN 0.831 nan 8.150 nan 0.000 0.447 3 L N 2.629 123.849 121.223 -0.005 0.000 2.265 3 L HA 0.631 4.972 4.340 0.001 0.000 0.289 3 L C -0.196 176.659 176.870 -0.026 0.000 1.033 3 L CA 0.399 55.228 54.840 -0.019 0.000 0.814 3 L CB 1.519 43.559 42.059 -0.031 0.000 1.203 3 L HN 0.570 nan 8.230 nan 0.000 0.423 4 T N 4.905 119.448 114.554 -0.017 0.000 2.733 4 T HA 0.364 4.715 4.350 0.001 0.000 0.294 4 T C -0.223 174.464 174.700 -0.021 0.000 0.956 4 T CA -0.310 61.781 62.100 -0.015 0.000 0.987 4 T CB 0.891 69.755 68.868 -0.005 0.000 0.920 4 T HN 0.349 nan 8.240 nan 0.000 0.470 5 V N 5.875 125.769 119.914 -0.033 0.000 2.339 5 V HA 0.209 4.330 4.120 0.001 0.000 0.261 5 V C 1.043 177.132 176.094 -0.009 0.000 1.058 5 V CA -0.125 62.155 62.300 -0.032 0.000 0.897 5 V CB 0.458 32.241 31.823 -0.068 0.000 1.052 5 V HN 0.842 nan 8.190 nan 0.000 0.480 6 K N 2.371 122.771 120.400 -0.001 0.000 2.313 6 K HA 0.159 4.479 4.320 0.001 0.000 0.197 6 K C 0.246 176.851 176.600 0.008 0.000 1.061 6 K CA 0.467 56.757 56.287 0.005 0.000 0.980 6 K CB 0.463 32.966 32.500 0.005 0.000 0.888 6 K HN 0.895 nan 8.250 nan 0.000 0.502 7 D N -1.907 118.498 120.400 0.008 0.000 2.493 7 D HA 0.148 4.788 4.640 0.001 0.000 0.239 7 D C 0.717 177.025 176.300 0.013 0.000 1.049 7 D CA -0.823 53.183 54.000 0.010 0.000 1.008 7 D CB 1.433 42.238 40.800 0.009 0.000 1.398 7 D HN -0.331 nan 8.370 nan 0.000 0.513 8 V N 0.519 120.440 119.914 0.011 0.000 2.548 8 V HA -0.163 3.958 4.120 0.001 0.000 0.249 8 V C 2.119 178.222 176.094 0.015 0.000 1.055 8 V CA 1.946 64.254 62.300 0.012 0.000 1.065 8 V CB -1.159 30.668 31.823 0.006 0.000 0.681 8 V HN 0.718 nan 8.190 nan 0.000 0.462 9 N N 0.843 119.550 118.700 0.013 0.000 2.084 9 N HA -0.180 4.560 4.740 0.001 0.000 0.190 9 N C 1.599 177.123 175.510 0.024 0.000 1.030 9 N CA 1.757 54.816 53.050 0.014 0.000 0.849 9 N CB -0.184 38.309 38.487 0.011 0.000 1.012 9 N HN 0.290 nan 8.380 nan 0.000 0.423 10 I N 0.434 121.020 120.570 0.027 0.000 2.315 10 I HA -0.138 4.033 4.170 0.001 0.000 0.248 10 I C 2.169 178.327 176.117 0.068 0.000 1.117 10 I CA 0.581 61.905 61.300 0.039 0.000 1.404 10 I CB -1.389 36.626 38.000 0.025 0.000 1.071 10 I HN 0.295 nan 8.210 nan 0.000 0.419 11 L N 0.744 122.001 121.223 0.057 0.000 2.012 11 L HA -0.184 4.157 4.340 0.001 0.000 0.210 11 L C 2.613 179.543 176.870 0.100 0.000 1.073 11 L CA 1.896 56.788 54.840 0.086 0.000 0.748 11 L CB -0.754 41.334 42.059 0.048 0.000 0.891 11 L HN 0.062 nan 8.230 nan 0.000 0.431 12 S N -0.676 115.053 115.700 0.049 0.000 2.368 12 S HA -0.229 4.242 4.470 0.001 0.000 0.225 12 S C 1.834 176.445 174.600 0.019 0.000 1.030 12 S CA 1.518 59.730 58.200 0.021 0.000 0.999 12 S CB -0.336 62.866 63.200 0.003 0.000 0.844 12 S HN 0.591 nan 8.310 nan 0.000 0.459 13 Q N -0.602 119.221 119.800 0.038 0.000 2.135 13 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 13 Q C 1.972 178.002 176.000 0.050 0.000 0.981 13 Q CA 1.663 57.486 55.803 0.034 0.000 0.856 13 Q CB -0.324 28.441 28.738 0.045 0.000 0.902 13 Q HN 0.713 nan 8.270 nan 0.000 0.425 14 Y N 1.041 121.330 120.300 -0.018 0.000 2.200 14 Y HA -0.161 4.390 4.550 0.001 0.000 0.290 14 Y C 1.846 177.727 175.900 -0.030 0.000 1.137 14 Y CA 1.169 59.259 58.100 -0.017 0.000 1.163 14 Y CB -0.169 38.286 38.460 -0.009 0.000 0.988 14 Y HN -0.017 nan 8.280 nan 0.000 0.518 15 I N -0.709 119.777 120.570 -0.140 0.000 2.286 15 I HA -0.321 3.849 4.170 0.001 0.000 0.248 15 I C 2.473 178.449 176.117 -0.236 0.000 1.115 15 I CA 1.528 62.685 61.300 -0.238 0.000 1.392 15 I CB -0.486 37.462 38.000 -0.087 0.000 1.065 15 I HN 0.145 nan 8.210 nan 0.000 0.418 16 S N 0.611 116.220 115.700 -0.153 0.000 2.368 16 S HA -0.128 4.342 4.470 0.001 0.000 0.225 16 S C 2.128 176.627 174.600 -0.168 0.000 1.030 16 S CA 1.410 59.529 58.200 -0.134 0.000 0.999 16 S CB -0.661 62.490 63.200 -0.082 0.000 0.844 16 S HN 0.645 nan 8.310 nan 0.000 0.459 17 G N 1.097 109.790 108.800 -0.178 0.000 2.418 17 G HA2 -0.161 3.800 3.960 0.001 0.000 0.217 17 G HA3 -0.161 3.800 3.960 0.001 0.000 0.217 17 G C 1.461 176.219 174.900 -0.236 0.000 1.158 17 G CA 0.961 45.958 45.100 -0.172 0.000 0.771 17 G HN 0.415 nan 8.290 nan 0.000 0.545 18 V N 1.106 120.800 119.914 -0.367 0.000 2.343 18 V HA -0.170 3.950 4.120 0.001 0.000 0.247 18 V C 2.951 178.890 176.094 -0.257 0.000 1.051 18 V CA 1.736 63.829 62.300 -0.345 0.000 1.036 18 V CB -0.284 31.264 31.823 -0.459 0.000 0.654 18 V HN 0.285 nan 8.190 nan 0.000 0.451 19 M N -0.496 118.959 119.600 -0.241 0.000 2.229 19 M HA -0.054 4.427 4.480 0.001 0.000 0.264 19 M C 2.331 178.480 176.300 -0.252 0.000 1.063 19 M CA 1.980 57.154 55.300 -0.211 0.000 1.114 19 M CB -1.354 31.141 32.600 -0.174 0.000 1.387 19 M HN 0.408 nan 8.290 nan 0.000 0.420 20 A N -0.014 122.638 122.820 -0.279 0.000 1.929 20 A HA -0.101 4.220 4.320 0.001 0.000 0.216 20 A C 2.340 179.602 177.584 -0.536 0.000 1.176 20 A CA 1.067 52.848 52.037 -0.427 0.000 0.628 20 A CB -0.446 18.367 19.000 -0.311 0.000 0.816 20 A HN 0.417 nan 8.150 nan 0.000 0.444 21 R N -0.566 119.761 120.500 -0.288 0.000 2.092 21 R HA -0.025 4.316 4.340 0.001 0.000 0.231 21 R C 2.413 178.598 176.300 -0.192 0.000 1.119 21 R CA 1.111 57.117 56.100 -0.157 0.000 0.970 21 R CB -0.342 29.925 30.300 -0.055 0.000 0.864 21 R HN 0.502 nan 8.270 nan 0.000 0.440 22 A N 1.088 123.769 122.820 -0.232 0.000 1.929 22 A HA -0.184 4.137 4.320 0.001 0.000 0.216 22 A C 1.736 179.210 177.584 -0.183 0.000 1.176 22 A CA 1.607 53.514 52.037 -0.216 0.000 0.628 22 A CB -0.367 18.510 19.000 -0.206 0.000 0.816 22 A HN 0.240 nan 8.150 nan 0.000 0.444 23 D N -0.723 119.534 120.400 -0.239 0.000 2.104 23 D HA -0.187 4.454 4.640 0.001 0.000 0.194 23 D C 1.678 177.907 176.300 -0.118 0.000 0.994 23 D CA 1.854 55.739 54.000 -0.193 0.000 0.830 23 D CB -0.362 40.279 40.800 -0.265 0.000 0.959 23 D HN 0.731 nan 8.370 nan 0.000 0.452 24 H N -2.496 116.407 119.070 -0.278 0.000 2.372 24 H HA 0.053 4.609 4.556 0.001 0.000 0.301 24 H C 1.210 176.259 175.328 -0.466 0.000 1.065 24 H CA 1.118 56.882 56.048 -0.473 0.000 1.364 24 H CB 0.317 29.581 29.762 -0.831 0.000 1.406 24 H HN 0.298 nan 8.280 nan 0.000 0.521 25 H N -1.620 117.492 119.070 0.071 0.000 3.457 25 H HA 0.470 5.027 4.556 0.001 0.000 0.255 25 H C 0.224 175.548 175.328 -0.007 0.000 1.082 25 H CA 0.606 56.675 56.048 0.035 0.000 1.189 25 H CB 1.220 30.999 29.762 0.027 0.000 1.511 25 H HN 0.222 nan 8.280 nan 0.000 0.527 26 A N 0.993 123.808 122.820 -0.008 0.000 3.365 26 A HA 0.476 4.796 4.320 0.001 0.000 0.258 26 A C 1.626 179.158 177.584 -0.088 0.000 0.964 26 A CA 0.150 52.112 52.037 -0.126 0.000 0.988 26 A CB -0.341 18.291 19.000 -0.612 0.000 1.193 26 A HN 0.263 nan 8.150 nan 0.000 0.508 27 G N 0.506 109.300 108.800 -0.009 0.000 2.470 27 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 27 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 27 G C 1.166 176.075 174.900 0.014 0.000 1.121 27 G CA 1.188 46.282 45.100 -0.010 0.000 0.766 27 G HN 0.589 nan 8.290 nan 0.000 0.553 28 N N 0.230 118.964 118.700 0.058 0.000 2.512 28 N HA -0.060 4.680 4.740 0.001 0.000 0.183 28 N C 1.781 177.345 175.510 0.090 0.000 1.073 28 N CA 1.211 54.314 53.050 0.087 0.000 0.911 28 N CB 0.190 38.759 38.487 0.137 0.000 0.964 28 N HN 0.317 nan 8.380 nan 0.000 0.447 29 V N -4.334 115.615 119.914 0.058 0.000 3.330 29 V HA 0.335 4.456 4.120 0.001 0.000 0.309 29 V C 1.438 177.526 176.094 -0.010 0.000 1.481 29 V CA -0.290 62.048 62.300 0.063 0.000 1.068 29 V CB 0.017 31.916 31.823 0.126 0.000 0.935 29 V HN 0.020 nan 8.190 nan 0.000 0.453 30 E N 1.632 121.808 120.200 -0.040 0.000 2.085 30 E HA -0.255 4.095 4.350 0.001 0.000 0.194 30 E C 1.950 178.514 176.600 -0.059 0.000 0.994 30 E CA 2.276 58.633 56.400 -0.071 0.000 0.801 30 E CB 0.091 29.747 29.700 -0.074 0.000 0.743 30 E HN 0.847 nan 8.360 nan 0.000 0.453 31 E N 0.117 120.296 120.200 -0.034 0.000 2.028 31 E HA -0.172 4.178 4.350 0.001 0.000 0.191 31 E C 2.124 178.699 176.600 -0.041 0.000 0.988 31 E CA 0.842 57.221 56.400 -0.035 0.000 0.799 31 E CB -0.102 29.588 29.700 -0.017 0.000 0.755 31 E HN 0.196 nan 8.360 nan 0.000 0.447 32 I N 1.177 121.737 120.570 -0.016 0.000 2.614 32 I HA -0.168 4.002 4.170 0.001 0.000 0.258 32 I C 2.028 178.097 176.117 -0.081 0.000 1.189 32 I CA 0.656 61.941 61.300 -0.025 0.000 1.462 32 I CB -0.256 37.775 38.000 0.051 0.000 1.092 32 I HN 0.021 nan 8.210 nan 0.000 0.442 33 A N 0.093 122.869 122.820 -0.072 0.000 1.940 33 A HA -0.176 4.145 4.320 0.001 0.000 0.219 33 A C 2.268 179.768 177.584 -0.140 0.000 1.176 33 A CA 1.736 53.710 52.037 -0.105 0.000 0.631 33 A CB -0.849 18.090 19.000 -0.102 0.000 0.814 33 A HN 0.473 nan 8.150 nan 0.000 0.446 34 L N -1.052 120.096 121.223 -0.125 0.000 2.056 34 L HA -0.150 4.191 4.340 0.001 0.000 0.207 34 L C 3.061 179.837 176.870 -0.156 0.000 1.078 34 L CA 1.011 55.773 54.840 -0.129 0.000 0.749 34 L CB -0.554 41.442 42.059 -0.105 0.000 0.901 34 L HN 0.428 nan 8.230 nan 0.000 0.433 35 A N -0.039 122.683 122.820 -0.164 0.000 1.930 35 A HA -0.112 4.208 4.320 0.001 0.000 0.217 35 A C 2.269 179.669 177.584 -0.307 0.000 1.175 35 A CA 1.126 53.043 52.037 -0.200 0.000 0.627 35 A CB -0.548 18.354 19.000 -0.164 0.000 0.815 35 A HN 0.328 nan 8.150 nan 0.000 0.443 36 L N -0.785 120.233 121.223 -0.342 0.000 2.046 36 L HA -0.193 4.148 4.340 0.001 0.000 0.208 36 L C 3.116 179.723 176.870 -0.438 0.000 1.077 36 L CA 0.955 55.502 54.840 -0.489 0.000 0.747 36 L CB -0.491 41.310 42.059 -0.430 0.000 0.896 36 L HN 0.453 nan 8.230 nan 0.000 0.432 37 A N 0.234 122.882 122.820 -0.286 0.000 1.892 37 A HA -0.204 4.116 4.320 0.001 0.000 0.218 37 A C 2.366 179.831 177.584 -0.197 0.000 1.188 37 A CA 2.034 53.948 52.037 -0.206 0.000 0.631 37 A CB -1.374 17.546 19.000 -0.134 0.000 0.822 37 A HN 0.460 nan 8.150 nan 0.000 0.447 38 G N -0.928 107.752 108.800 -0.200 0.000 2.402 38 G HA2 0.050 4.010 3.960 0.001 0.000 0.216 38 G HA3 0.050 4.010 3.960 0.001 0.000 0.216 38 G C 1.730 176.543 174.900 -0.145 0.000 1.162 38 G CA 1.421 46.427 45.100 -0.157 0.000 0.777 38 G HN 0.837 nan 8.290 nan 0.000 0.539 39 A N 0.605 123.237 122.820 -0.313 0.000 1.930 39 A HA 0.117 4.438 4.320 0.001 0.000 0.217 39 A C 2.383 179.748 177.584 -0.365 0.000 1.175 39 A CA 1.101 52.895 52.037 -0.404 0.000 0.627 39 A CB -0.301 17.985 19.000 -1.189 0.000 0.815 39 A HN 0.369 nan 8.150 nan 0.000 0.443 40 I N -0.364 119.967 120.570 -0.399 0.000 2.252 40 I HA -0.245 3.926 4.170 0.001 0.000 0.245 40 I C 2.306 178.422 176.117 -0.001 0.000 1.102 40 I CA 1.066 62.294 61.300 -0.119 0.000 1.385 40 I CB -0.294 37.569 38.000 -0.228 0.000 1.064 40 I HN 0.278 nan 8.210 nan 0.000 0.414 41 L N -0.664 120.550 121.223 -0.015 0.000 2.083 41 L HA -0.232 4.109 4.340 0.001 0.000 0.209 41 L C 2.454 179.405 176.870 0.134 0.000 1.083 41 L CA 1.160 56.026 54.840 0.043 0.000 0.752 41 L CB -0.665 41.403 42.059 0.014 0.000 0.899 41 L HN 0.477 nan 8.230 nan 0.000 0.433 42 W N 1.295 122.552 121.300 -0.071 0.000 2.355 42 W HA -0.176 4.484 4.660 0.001 0.000 0.309 42 W C 2.323 178.854 176.519 0.019 0.000 1.206 42 W CA 1.305 58.628 57.345 -0.037 0.000 1.284 42 W CB -0.122 29.297 29.460 -0.069 0.000 1.145 42 W HN -0.070 nan 8.180 nan 0.000 0.502 43 R N 0.982 121.441 120.500 -0.067 0.000 2.334 43 R HA 0.082 4.423 4.340 0.001 0.000 0.212 43 R C 0.610 176.884 176.300 -0.045 0.000 0.897 43 R CA 0.205 56.157 56.100 -0.246 0.000 1.056 43 R CB -0.716 29.405 30.300 -0.298 0.000 1.046 43 R HN 0.344 nan 8.270 nan 0.000 0.513 44 K N 2.407 122.831 120.400 0.040 0.000 2.414 44 K HA 0.005 4.326 4.320 0.001 0.000 0.272 44 K C -0.091 176.542 176.600 0.056 0.000 0.993 44 K CA -0.314 56.018 56.287 0.075 0.000 0.964 44 K CB 0.498 33.051 32.500 0.088 0.000 0.925 44 K HN -0.152 nan 8.250 nan 0.000 0.487 45 D N 1.432 121.872 120.400 0.066 0.000 2.414 45 D HA -0.014 4.627 4.640 0.001 0.000 0.259 45 D C 0.071 176.401 176.300 0.050 0.000 1.269 45 D CA -0.350 53.681 54.000 0.051 0.000 1.028 45 D CB 0.185 41.016 40.800 0.052 0.000 1.093 45 D HN 0.540 nan 8.370 nan 0.000 0.545 46 D N -1.420 119.004 120.400 0.040 0.000 2.378 46 D HA 0.006 4.647 4.640 0.001 0.000 0.227 46 D C 0.017 176.338 176.300 0.035 0.000 1.012 46 D CA 0.512 54.533 54.000 0.035 0.000 0.905 46 D CB -0.401 40.416 40.800 0.028 0.000 0.895 46 D HN 0.304 nan 8.370 nan 0.000 0.532 47 T N 1.886 116.465 114.554 0.042 0.000 2.928 47 T HA 0.026 4.377 4.350 0.001 0.000 0.305 47 T C 0.566 175.294 174.700 0.048 0.000 1.035 47 T CA -0.347 61.778 62.100 0.042 0.000 1.145 47 T CB 0.401 69.298 68.868 0.050 0.000 0.963 47 T HN -0.009 nan 8.240 nan 0.000 0.545 48 N N 2.501 121.222 118.700 0.036 0.000 2.492 48 N HA 0.143 4.884 4.740 0.001 0.000 0.262 48 N C 0.298 175.838 175.510 0.050 0.000 1.202 48 N CA -0.121 52.949 53.050 0.034 0.000 0.926 48 N CB 0.368 38.867 38.487 0.019 0.000 1.078 48 N HN 0.532 nan 8.380 nan 0.000 0.454 49 I N 1.929 122.526 120.570 0.044 0.000 2.710 49 I HA -0.079 4.091 4.170 0.001 0.000 0.286 49 I C 0.869 177.006 176.117 0.033 0.000 1.181 49 I CA 0.764 62.095 61.300 0.052 0.000 1.430 49 I CB 0.375 38.378 38.000 0.005 0.000 1.367 49 I HN 0.162 nan 8.210 nan 0.000 0.577 50 K N 5.176 125.627 120.400 0.086 0.000 2.378 50 K HA 0.606 4.927 4.320 0.001 0.000 0.252 50 K C -1.447 175.215 176.600 0.103 0.000 0.931 50 K CA -0.739 55.594 56.287 0.076 0.000 0.794 50 K CB 2.671 35.227 32.500 0.094 0.000 1.181 50 K HN 0.240 nan 8.250 nan 0.000 0.425 51 V N 4.554 124.479 119.914 0.017 0.000 2.378 51 V HA 0.345 4.466 4.120 0.001 0.000 0.288 51 V C -0.408 175.743 176.094 0.096 0.000 1.016 51 V CA -0.817 61.496 62.300 0.022 0.000 0.840 51 V CB 1.351 33.068 31.823 -0.177 0.000 0.994 51 V HN 0.692 nan 8.190 nan 0.000 0.431 52 M N 4.214 123.931 119.600 0.194 0.000 2.264 52 M HA 0.750 5.230 4.480 0.001 0.000 0.352 52 M C 0.125 176.512 176.300 0.145 0.000 1.173 52 M CA -0.136 55.268 55.300 0.173 0.000 1.075 52 M CB 1.346 34.102 32.600 0.259 0.000 1.621 52 M HN 0.694 nan 8.290 nan 0.000 0.457 60 N N 1.135 119.921 118.700 0.144 0.000 2.518 60 N HA 0.183 4.923 4.740 0.001 0.000 0.266 60 N C -0.533 175.067 175.510 0.150 0.000 1.196 60 N CA 0.098 53.243 53.050 0.158 0.000 0.947 60 N CB 1.213 39.817 38.487 0.195 0.000 1.098 60 N HN -0.091 nan 8.380 nan 0.000 0.450 61 V N 2.800 122.797 119.914 0.138 0.000 2.483 61 V HA 0.330 4.450 4.120 0.001 0.000 0.297 61 V C -0.062 176.048 176.094 0.027 0.000 1.027 61 V CA -0.868 61.459 62.300 0.045 0.000 0.855 61 V CB 1.840 33.665 31.823 0.003 0.000 0.995 61 V HN 0.481 nan 8.190 nan 0.000 0.424 62 L N 4.864 126.092 121.223 0.009 0.000 2.276 62 L HA 0.555 4.896 4.340 0.001 0.000 0.286 62 L C -1.239 175.629 176.870 -0.003 0.000 1.061 62 L CA 0.015 54.889 54.840 0.057 0.000 0.807 62 L CB 0.748 42.880 42.059 0.122 0.000 1.177 62 L HN 0.674 nan 8.230 nan 0.000 0.429 63 W N 5.181 126.570 121.300 0.148 0.000 2.529 63 W HA 0.658 5.318 4.660 0.001 0.000 0.321 63 W C -0.678 175.939 176.519 0.164 0.000 1.047 63 W CA -0.497 56.946 57.345 0.164 0.000 1.216 63 W CB 1.894 31.407 29.460 0.089 0.000 1.357 63 W HN 0.238 nan 8.180 nan 0.000 0.489 64 V N 3.041 123.235 119.914 0.466 0.000 2.971 64 V HA 0.636 4.757 4.120 0.001 0.000 0.309 64 V C -0.800 175.517 176.094 0.372 0.000 1.130 64 V CA -0.529 61.983 62.300 0.353 0.000 0.964 64 V CB 2.469 34.479 31.823 0.312 0.000 1.029 64 V HN 0.433 nan 8.190 nan 0.000 0.427 65 T N 7.325 122.037 114.554 0.264 0.000 2.767 65 T HA 0.666 5.016 4.350 0.001 0.000 0.284 65 T C -0.464 174.371 174.700 0.226 0.000 0.973 65 T CA 0.024 62.264 62.100 0.233 0.000 0.996 65 T CB 0.717 69.667 68.868 0.137 0.000 0.927 65 T HN 0.508 nan 8.240 nan 0.000 0.456 66 I N 3.720 124.465 120.570 0.292 0.000 2.439 66 I HA 0.319 4.489 4.170 0.001 0.000 0.285 66 I C 0.300 176.522 176.117 0.175 0.000 1.021 66 I CA -0.717 60.709 61.300 0.209 0.000 1.091 66 I CB 1.467 39.574 38.000 0.178 0.000 1.242 66 I HN 0.591 nan 8.210 nan 0.000 0.439 67 N N 5.252 124.003 118.700 0.086 0.000 2.725 67 N HA -0.201 4.540 4.740 0.001 0.000 0.251 67 N C 0.785 176.333 175.510 0.063 0.000 1.031 67 N CA 1.341 54.425 53.050 0.057 0.000 0.720 67 N CB -0.759 37.752 38.487 0.041 0.000 0.930 67 N HN 1.141 nan 8.380 nan 0.000 0.543 68 G N -1.627 107.208 108.800 0.059 0.000 2.184 68 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 68 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 68 G C -0.404 174.505 174.900 0.015 0.000 0.975 68 G CA 0.668 45.788 45.100 0.033 0.000 0.642 68 G HN 0.573 nan 8.290 nan 0.000 0.536 69 E N 0.088 120.306 120.200 0.029 0.000 2.212 69 E HA 0.493 4.844 4.350 0.001 0.000 0.268 69 E C 0.195 176.700 176.600 -0.159 0.000 0.902 69 E CA -0.820 55.513 56.400 -0.111 0.000 0.779 69 E CB 1.394 30.975 29.700 -0.198 0.000 1.172 69 E HN 0.412 nan 8.360 nan 0.000 0.409 70 R N 1.865 122.240 120.500 -0.208 0.000 2.297 70 R HA 0.402 4.742 4.340 0.001 0.000 0.308 70 R C -0.701 175.456 176.300 -0.238 0.000 1.029 70 R CA -0.349 55.738 56.100 -0.022 0.000 0.929 70 R CB 0.657 31.038 30.300 0.133 0.000 1.046 70 R HN 0.425 nan 8.270 nan 0.000 0.461 71 Y N 0.206 120.628 120.300 0.203 0.000 2.446 71 Y HA 0.526 5.076 4.550 0.001 0.000 0.345 71 Y C -0.031 175.735 175.900 -0.223 0.000 0.984 71 Y CA -0.954 57.126 58.100 -0.034 0.000 1.058 71 Y CB 2.272 40.692 38.460 -0.066 0.000 1.220 71 Y HN 0.611 nan 8.280 nan 0.000 0.455 72 A N 3.732 126.253 122.820 -0.498 0.000 2.304 72 A HA 0.787 5.107 4.320 0.001 0.000 0.314 72 A C -1.593 175.645 177.584 -0.577 0.000 1.187 72 A CA -0.500 50.997 52.037 -0.901 0.000 0.810 72 A CB 0.100 18.259 19.000 -1.401 0.000 1.183 72 A HN 0.618 nan 8.150 nan 0.000 0.487 73 F N 2.015 121.832 119.950 -0.220 0.000 2.469 73 F HA 0.652 5.180 4.527 0.001 0.000 0.332 73 F C 0.853 176.643 175.800 -0.017 0.000 1.103 73 F CA 0.216 58.201 58.000 -0.025 0.000 0.979 73 F CB 2.463 41.502 39.000 0.065 0.000 1.137 73 F HN 0.699 nan 8.300 nan 0.000 0.463 74 S N 1.620 117.443 115.700 0.206 0.000 2.615 74 S HA 0.517 4.988 4.470 0.001 0.000 0.269 74 S C -1.973 172.781 174.600 0.256 0.000 1.161 74 S CA -0.892 57.422 58.200 0.189 0.000 0.817 74 S CB 1.606 64.858 63.200 0.087 0.000 1.131 74 S HN 0.505 nan 8.310 nan 0.000 0.467 75 Y N 2.313 122.688 120.300 0.125 0.000 2.328 75 Y HA 0.557 5.108 4.550 0.001 0.000 0.337 75 Y C -0.218 175.751 175.900 0.114 0.000 1.008 75 Y CA -0.957 57.218 58.100 0.124 0.000 1.129 75 Y CB 1.108 39.643 38.460 0.124 0.000 1.185 75 Y HN 0.849 nan 8.280 nan 0.000 0.476 76 N N 5.221 123.613 118.700 -0.513 0.000 2.420 76 N HA 0.002 4.743 4.740 0.001 0.000 0.249 76 N C 0.852 175.847 175.510 -0.860 0.000 1.033 76 N CA -0.043 52.702 53.050 -0.508 0.000 0.944 76 N CB 0.250 38.545 38.487 -0.320 0.000 1.113 76 N HN 0.958 nan 8.380 nan 0.000 0.502 77 H N 1.345 120.112 119.070 -0.505 0.000 2.547 77 H HA 0.022 4.578 4.556 0.001 0.000 0.272 77 H C 0.875 176.127 175.328 -0.125 0.000 0.989 77 H CA 0.347 56.232 56.048 -0.272 0.000 1.214 77 H CB 0.382 30.183 29.762 0.065 0.000 1.389 77 H HN 0.395 nan 8.280 nan 0.000 0.577 78 S N 1.202 116.649 115.700 -0.423 0.000 2.387 78 S HA -0.099 4.372 4.470 0.001 0.000 0.221 78 S C 2.247 176.761 174.600 -0.143 0.000 1.041 78 S CA 0.846 58.907 58.200 -0.232 0.000 0.959 78 S CB -0.214 62.824 63.200 -0.271 0.000 0.843 78 S HN 0.640 nan 8.310 nan 0.000 0.488 79 S N 0.524 116.113 115.700 -0.184 0.000 2.496 79 S HA 0.179 4.649 4.470 0.001 0.000 0.224 79 S C 0.342 174.892 174.600 -0.084 0.000 0.996 79 S CA 0.606 58.737 58.200 -0.116 0.000 0.927 79 S CB -0.549 62.579 63.200 -0.121 0.000 0.774 79 S HN 0.622 nan 8.310 nan 0.000 0.524 80 E N 0.410 120.520 120.200 -0.150 0.000 2.513 80 E HA -0.166 4.184 4.350 0.001 0.000 0.257 80 E C -0.734 175.923 176.600 0.095 0.000 1.098 80 E CA 0.567 56.966 56.400 -0.002 0.000 0.752 80 E CB -1.513 28.278 29.700 0.151 0.000 1.324 80 E HN 0.643 nan 8.360 nan 0.000 0.403 81 K N 0.088 120.446 120.400 -0.071 0.000 2.385 81 K HA 0.568 4.889 4.320 0.001 0.000 0.248 81 K C -0.064 176.624 176.600 0.147 0.000 0.955 81 K CA -0.925 55.415 56.287 0.089 0.000 0.816 81 K CB 1.711 34.228 32.500 0.028 0.000 1.250 81 K HN -0.022 nan 8.250 nan 0.000 0.434 82 I N 2.520 123.282 120.570 0.321 0.000 2.396 82 I HA 0.065 4.235 4.170 0.001 0.000 0.289 82 I C 0.177 176.486 176.117 0.320 0.000 1.056 82 I CA 0.067 61.594 61.300 0.378 0.000 1.365 82 I CB 0.695 38.962 38.000 0.444 0.000 1.407 82 I HN 0.387 nan 8.210 nan 0.000 0.509 83 E N 6.861 127.184 120.200 0.206 0.000 2.231 83 E HA 0.449 4.799 4.350 0.001 0.000 0.277 83 E C -0.622 176.019 176.600 0.067 0.000 0.999 83 E CA -0.735 55.720 56.400 0.093 0.000 0.827 83 E CB 2.250 31.946 29.700 -0.007 0.000 1.101 83 E HN 0.473 nan 8.360 nan 0.000 0.393 84 M N 3.529 123.117 119.600 -0.019 0.000 2.125 84 M HA 0.365 4.845 4.480 0.001 0.000 0.321 84 M C -1.267 174.913 176.300 -0.199 0.000 0.983 84 M CA -0.352 54.783 55.300 -0.275 0.000 0.934 84 M CB 0.745 33.303 32.600 -0.069 0.000 1.542 84 M HN 0.369 nan 8.290 nan 0.000 0.424 85 R N 3.509 123.856 120.500 -0.255 0.000 2.637 85 R HA 0.544 4.884 4.340 0.001 0.000 0.291 85 R C -1.174 175.055 176.300 -0.119 0.000 0.963 85 R CA -0.920 55.089 56.100 -0.152 0.000 0.901 85 R CB 2.578 32.783 30.300 -0.158 0.000 1.160 85 R HN 0.567 nan 8.270 nan 0.000 0.457 86 K N 1.305 121.648 120.400 -0.095 0.000 2.207 86 K HA 0.607 4.927 4.320 0.001 0.000 0.255 86 K C -0.352 176.161 176.600 -0.145 0.000 0.941 86 K CA -0.049 56.105 56.287 -0.223 0.000 0.825 86 K CB 1.651 34.045 32.500 -0.177 0.000 1.119 86 K HN 0.766 nan 8.250 nan 0.000 0.430 93 T N -0.073 114.425 114.554 -0.094 0.000 2.869 93 T HA 0.463 4.814 4.350 0.001 0.000 0.295 93 T C 1.703 176.305 174.700 -0.163 0.000 0.987 93 T CA -0.464 61.566 62.100 -0.118 0.000 1.109 93 T CB 0.064 68.865 68.868 -0.111 0.000 0.932 93 T HN 0.490 nan 8.240 nan 0.000 0.518 94 I N -0.741 119.707 120.570 -0.204 0.000 3.462 94 I HA 0.406 4.577 4.170 0.001 0.000 0.290 94 I C 0.273 175.930 176.117 -0.766 0.000 1.236 94 I CA -0.309 60.752 61.300 -0.398 0.000 1.418 94 I CB 0.043 37.860 38.000 -0.304 0.000 1.102 94 I HN 0.552 nan 8.210 nan 0.000 0.441 95 H N 1.524 120.485 119.070 -0.182 0.000 3.046 95 H HA 0.545 5.102 4.556 0.001 0.000 0.363 95 H C -1.236 173.831 175.328 -0.435 0.000 1.203 95 H CA -0.655 55.181 56.048 -0.354 0.000 1.169 95 H CB 1.907 31.390 29.762 -0.466 0.000 1.851 95 H HN 0.166 nan 8.280 nan 0.000 0.546 96 E N 1.647 121.613 120.200 -0.390 0.000 2.212 96 E HA 0.488 4.838 4.350 0.001 0.000 0.268 96 E C -1.082 175.244 176.600 -0.457 0.000 0.902 96 E CA -0.638 55.586 56.400 -0.294 0.000 0.779 96 E CB 2.223 31.847 29.700 -0.128 0.000 1.172 96 E HN 0.191 nan 8.360 nan 0.000 0.409 97 F N 1.582 121.616 119.950 0.139 0.000 2.551 97 F HA 0.387 4.915 4.527 0.001 0.000 0.316 97 F C -0.048 175.825 175.800 0.122 0.000 1.089 97 F CA -0.667 57.414 58.000 0.136 0.000 0.915 97 F CB 1.710 40.811 39.000 0.168 0.000 1.186 97 F HN 0.449 nan 8.300 nan 0.000 0.456 98 D N -0.876 119.693 120.400 0.282 0.000 2.825 98 D HA 0.230 4.871 4.640 0.001 0.000 0.327 98 D C -0.015 176.376 176.300 0.152 0.000 1.277 98 D CA -0.637 53.484 54.000 0.202 0.000 0.950 98 D CB 0.248 41.142 40.800 0.157 0.000 1.438 98 D HN 0.153 nan 8.370 nan 0.000 0.526 99 N N -0.468 118.295 118.700 0.105 0.000 2.364 99 N HA -0.119 4.622 4.740 0.001 0.000 0.183 99 N C 1.394 176.945 175.510 0.069 0.000 1.022 99 N CA 1.057 54.149 53.050 0.070 0.000 0.883 99 N CB -0.302 38.214 38.487 0.048 0.000 0.965 99 N HN 0.388 nan 8.380 nan 0.000 0.438 100 S N -0.298 115.448 115.700 0.078 0.000 2.453 100 S HA -0.013 4.458 4.470 0.001 0.000 0.231 100 S C 0.272 174.919 174.600 0.079 0.000 1.005 100 S CA 0.414 58.654 58.200 0.067 0.000 0.949 100 S CB -0.257 62.979 63.200 0.060 0.000 0.774 100 S HN 0.265 nan 8.310 nan 0.000 0.510 101 T N 4.837 119.460 114.554 0.115 0.000 2.793 101 T HA 0.208 4.558 4.350 0.001 0.000 0.289 101 T C -2.533 172.235 174.700 0.114 0.000 0.956 101 T CA -0.789 61.399 62.100 0.146 0.000 1.177 101 T CB 0.718 69.751 68.868 0.276 0.000 0.897 101 T HN 0.267 nan 8.240 nan 0.000 0.533 102 P HA 0.163 nan 4.420 nan 0.000 0.268 102 P C 0.944 178.288 177.300 0.073 0.000 1.204 102 P CA -0.319 62.821 63.100 0.067 0.000 0.768 102 P CB 0.546 32.281 31.700 0.058 0.000 0.842 103 L N 1.585 122.833 121.223 0.043 0.000 2.191 103 L HA -0.214 4.127 4.340 0.001 0.000 0.212 103 L C 2.322 179.219 176.870 0.045 0.000 1.103 103 L CA 1.967 56.825 54.840 0.029 0.000 0.769 103 L CB -0.803 41.251 42.059 -0.007 0.000 0.908 103 L HN 0.474 nan 8.230 nan 0.000 0.438 104 S N -0.091 115.637 115.700 0.046 0.000 2.368 104 S HA -0.278 4.192 4.470 0.001 0.000 0.225 104 S C 1.989 176.638 174.600 0.082 0.000 1.030 104 S CA 1.364 59.596 58.200 0.053 0.000 0.999 104 S CB -0.322 62.903 63.200 0.042 0.000 0.844 104 S HN 0.402 nan 8.310 nan 0.000 0.459 105 K N 1.064 121.520 120.400 0.093 0.000 2.057 105 K HA 0.021 4.341 4.320 0.001 0.000 0.206 105 K C 2.311 179.010 176.600 0.165 0.000 1.050 105 K CA 1.225 57.580 56.287 0.114 0.000 0.935 105 K CB -0.363 32.204 32.500 0.112 0.000 0.715 105 K HN 0.463 nan 8.250 nan 0.000 0.439 106 L N 0.884 122.225 121.223 0.197 0.000 2.017 106 L HA -0.181 4.160 4.340 0.001 0.000 0.208 106 L C 2.115 179.148 176.870 0.272 0.000 1.073 106 L CA 1.125 56.120 54.840 0.259 0.000 0.745 106 L CB -0.178 41.957 42.059 0.126 0.000 0.894 106 L HN 0.016 nan 8.230 nan 0.000 0.432 107 V N 0.090 120.117 119.914 0.190 0.000 2.343 107 V HA -0.331 3.789 4.120 0.001 0.000 0.247 107 V C 2.495 178.763 176.094 0.289 0.000 1.051 107 V CA 2.212 64.665 62.300 0.256 0.000 1.036 107 V CB -0.599 31.306 31.823 0.138 0.000 0.654 107 V HN 0.590 nan 8.190 nan 0.000 0.451 108 E N -0.011 120.302 120.200 0.188 0.000 2.058 108 E HA -0.243 4.107 4.350 0.001 0.000 0.194 108 E C 2.195 178.863 176.600 0.114 0.000 0.997 108 E CA 1.874 58.358 56.400 0.140 0.000 0.801 108 E CB -0.176 29.583 29.700 0.099 0.000 0.746 108 E HN 0.619 nan 8.360 nan 0.000 0.450 109 I N -0.082 120.550 120.570 0.104 0.000 2.142 109 I HA -0.264 3.906 4.170 0.001 0.000 0.240 109 I C 2.096 178.154 176.117 -0.097 0.000 1.078 109 I CA 1.144 62.413 61.300 -0.051 0.000 1.343 109 I CB -0.286 37.599 38.000 -0.192 0.000 1.046 109 I HN 0.129 nan 8.210 nan 0.000 0.405 110 F N 0.881 120.812 119.950 -0.031 0.000 2.206 110 F HA -0.141 4.387 4.527 0.001 0.000 0.298 110 F C 2.522 178.161 175.800 -0.270 0.000 1.090 110 F CA 1.326 59.249 58.000 -0.128 0.000 1.323 110 F CB -0.381 38.591 39.000 -0.046 0.000 1.028 110 F HN -0.090 nan 8.300 nan 0.000 0.492 111 K N 0.160 120.596 120.400 0.060 0.000 2.147 111 K HA -0.113 4.208 4.320 0.001 0.000 0.205 111 K C 2.156 178.724 176.600 -0.054 0.000 1.049 111 K CA 1.303 57.583 56.287 -0.011 0.000 0.936 111 K CB -0.535 32.115 32.500 0.249 0.000 0.722 111 K HN 0.340 nan 8.250 nan 0.000 0.446 112 G N 0.775 109.556 108.800 -0.032 0.000 2.813 112 G HA2 0.054 4.014 3.960 0.001 0.000 0.209 112 G HA3 0.054 4.014 3.960 0.001 0.000 0.209 112 G C 0.669 175.531 174.900 -0.063 0.000 1.150 112 G CA -0.208 44.873 45.100 -0.031 0.000 0.785 112 G HN 0.066 nan 8.290 nan 0.000 0.535 113 L N 0.000 121.142 121.223 -0.134 0.000 2.949 113 L HA 0.000 4.341 4.340 0.001 0.000 0.249 113 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 113 L CB 0.000 41.889 42.059 -0.284 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502