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 3flh_1_C DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXQNATG KYVVLDVRNX XXXXXXXQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYDWTG GTTLGKTALL VLLSAGFEAY DATA SEQUENCE ELA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.512 175.510 0.004 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 3 D N 1.895 122.298 120.400 0.006 0.000 2.104 3 D HA -0.115 4.519 4.640 -0.010 0.000 0.194 3 D C 1.710 178.017 176.300 0.012 0.000 0.994 3 D CA 1.359 55.364 54.000 0.009 0.000 0.830 3 D CB 0.177 40.982 40.800 0.009 0.000 0.959 3 D HN 0.290 nan 8.370 nan 0.000 0.452 4 K N 0.507 120.912 120.400 0.009 0.000 2.097 4 K HA -0.070 4.244 4.320 -0.010 0.000 0.205 4 K C 2.070 178.676 176.600 0.010 0.000 1.050 4 K CA 0.824 57.118 56.287 0.011 0.000 0.938 4 K CB 0.052 32.557 32.500 0.008 0.000 0.718 4 K HN 0.108 nan 8.250 nan 0.000 0.442 5 K N 0.823 121.225 120.400 0.004 0.000 2.026 5 K HA -0.079 4.235 4.320 -0.010 0.000 0.208 5 K C 2.123 178.728 176.600 0.008 0.000 1.048 5 K CA 1.246 57.532 56.287 -0.001 0.000 0.929 5 K CB -0.167 32.329 32.500 -0.008 0.000 0.713 5 K HN 0.083 nan 8.250 nan 0.000 0.439 6 I N 1.057 121.634 120.570 0.011 0.000 2.286 6 I HA -0.265 3.899 4.170 -0.010 0.000 0.248 6 I C 2.521 178.657 176.117 0.032 0.000 1.115 6 I CA 1.136 62.448 61.300 0.019 0.000 1.392 6 I CB -0.182 37.828 38.000 0.017 0.000 1.065 6 I HN 0.215 nan 8.210 nan 0.000 0.418 7 E N 1.408 121.627 120.200 0.031 0.000 2.028 7 E HA -0.248 4.096 4.350 -0.010 0.000 0.191 7 E C 2.028 178.663 176.600 0.058 0.000 0.988 7 E CA 1.352 57.776 56.400 0.041 0.000 0.799 7 E CB -0.307 29.413 29.700 0.034 0.000 0.755 7 E HN 0.295 nan 8.360 nan 0.000 0.447 8 L N 0.368 121.623 121.223 0.053 0.000 1.994 8 L HA -0.110 4.224 4.340 -0.010 0.000 0.208 8 L C 2.205 179.141 176.870 0.109 0.000 1.071 8 L CA 1.777 56.661 54.840 0.073 0.000 0.745 8 L CB -0.766 41.315 42.059 0.036 0.000 0.892 8 L HN 0.312 nan 8.230 nan 0.000 0.431 9 L N -0.989 120.275 121.223 0.068 0.000 2.042 9 L HA -0.247 4.087 4.340 -0.010 0.000 0.210 9 L C 2.370 179.321 176.870 0.134 0.000 1.076 9 L CA 1.894 56.785 54.840 0.084 0.000 0.749 9 L CB -1.164 40.914 42.059 0.032 0.000 0.893 9 L HN 0.321 nan 8.230 nan 0.000 0.432 10 T N -1.277 113.338 114.554 0.101 0.000 2.708 10 T HA -0.183 4.161 4.350 -0.010 0.000 0.266 10 T C 1.886 176.663 174.700 0.127 0.000 1.037 10 T CA 2.002 64.162 62.100 0.100 0.000 1.146 10 T CB -0.309 68.602 68.868 0.072 0.000 0.865 10 T HN 0.372 nan 8.240 nan 0.000 0.435 11 T N 0.696 115.329 114.554 0.132 0.000 2.812 11 T HA -0.044 4.300 4.350 -0.010 0.000 0.264 11 T C 1.617 176.419 174.700 0.170 0.000 1.042 11 T CA 0.917 63.095 62.100 0.130 0.000 1.140 11 T CB -0.491 68.443 68.868 0.109 0.000 0.870 11 T HN 0.410 nan 8.240 nan 0.000 0.445 12 Y N 1.781 122.141 120.300 0.101 0.000 2.097 12 Y HA -0.092 4.454 4.550 -0.005 0.000 0.282 12 Y C 2.016 178.056 175.900 0.233 0.000 1.152 12 Y CA 1.284 59.472 58.100 0.147 0.000 1.136 12 Y CB -0.432 38.093 38.460 0.108 0.000 0.975 12 Y HN 0.096 nan 8.280 nan 0.000 0.498 13 L N -0.223 121.201 121.223 0.334 0.000 2.275 13 L HA -0.175 4.159 4.340 -0.010 0.000 0.215 13 L C 2.522 179.546 176.870 0.255 0.000 1.119 13 L CA 1.289 56.289 54.840 0.266 0.000 0.790 13 L CB -0.717 41.442 42.059 0.167 0.000 0.919 13 L HN 0.344 nan 8.230 nan 0.000 0.443 14 S N -0.251 115.570 115.700 0.203 0.000 2.474 14 S HA -0.081 4.383 4.470 -0.010 0.000 0.235 14 S C 1.765 176.522 174.600 0.262 0.000 0.997 14 S CA 0.575 58.901 58.200 0.209 0.000 0.949 14 S CB -0.434 62.863 63.200 0.161 0.000 0.766 14 S HN 0.437 nan 8.310 nan 0.000 0.517 15 L N -0.619 120.706 121.223 0.171 0.000 2.395 15 L HA 0.196 4.530 4.340 -0.010 0.000 0.218 15 L C 0.236 177.108 176.870 0.004 0.000 1.130 15 L CA 0.376 55.215 54.840 -0.002 0.000 0.826 15 L CB -0.294 41.598 42.059 -0.277 0.000 0.941 15 L HN 0.317 nan 8.230 nan 0.000 0.451 16 Y N -0.929 119.457 120.300 0.143 0.000 2.534 16 Y HA 0.579 5.123 4.550 -0.010 0.000 0.329 16 Y C -0.079 175.838 175.900 0.028 0.000 1.154 16 Y CA -1.044 57.126 58.100 0.117 0.000 1.192 16 Y CB 1.901 40.390 38.460 0.049 0.000 1.275 16 Y HN -0.281 nan 8.280 nan 0.000 0.491 17 I N 1.002 121.657 120.570 0.142 0.000 2.686 17 I HA 0.274 4.439 4.170 -0.010 0.000 0.295 17 I C -1.197 174.919 176.117 -0.001 0.000 1.114 17 I CA -0.893 60.346 61.300 -0.101 0.000 1.038 17 I CB 1.557 39.386 38.000 -0.285 0.000 1.238 17 I HN 0.585 nan 8.210 nan 0.000 0.420 18 D N 5.482 125.863 120.400 -0.031 0.000 2.458 18 D HA -0.037 4.597 4.640 -0.010 0.000 0.243 18 D C 1.421 177.752 176.300 0.051 0.000 1.146 18 D CA 0.397 54.431 54.000 0.057 0.000 0.877 18 D CB 0.723 41.538 40.800 0.026 0.000 1.176 18 D HN 0.546 nan 8.370 nan 0.000 0.461 19 H N 3.095 122.168 119.070 0.005 0.000 2.456 19 H HA -0.138 4.412 4.556 -0.009 0.000 0.296 19 H C 1.291 176.606 175.328 -0.022 0.000 1.079 19 H CA 1.599 57.640 56.048 -0.012 0.000 1.322 19 H CB -0.425 29.351 29.762 0.023 0.000 1.388 19 H HN 0.612 nan 8.280 nan 0.000 0.538 20 H N 1.046 119.693 119.070 -0.705 0.000 2.353 20 H HA -0.061 4.489 4.556 -0.010 0.000 0.300 20 H C 1.903 177.067 175.328 -0.273 0.000 1.090 20 H CA 2.667 58.388 56.048 -0.546 0.000 1.327 20 H CB 0.054 29.574 29.762 -0.404 0.000 1.383 20 H HN 0.385 nan 8.280 nan 0.000 0.508 21 T N -0.605 113.879 114.554 -0.116 0.000 2.746 21 T HA -0.125 4.219 4.350 -0.010 0.000 0.267 21 T C 2.217 176.774 174.700 -0.238 0.000 1.039 21 T CA 1.314 63.332 62.100 -0.136 0.000 1.142 21 T CB -0.397 68.379 68.868 -0.153 0.000 0.866 21 T HN 0.092 nan 8.240 nan 0.000 0.444 22 V N 1.590 121.301 119.914 -0.337 0.000 2.307 22 V HA -0.074 4.040 4.120 -0.010 0.000 0.245 22 V C 2.540 178.534 176.094 -0.167 0.000 1.045 22 V CA 1.060 63.142 62.300 -0.364 0.000 1.024 22 V CB -0.633 31.011 31.823 -0.298 0.000 0.651 22 V HN 0.349 nan 8.190 nan 0.000 0.449 23 L N 0.388 121.505 121.223 -0.177 0.000 1.989 23 L HA -0.211 4.123 4.340 -0.010 0.000 0.211 23 L C 2.728 179.514 176.870 -0.140 0.000 1.071 23 L CA 2.688 57.433 54.840 -0.159 0.000 0.749 23 L CB -1.548 40.373 42.059 -0.229 0.000 0.890 23 L HN 0.393 nan 8.230 nan 0.000 0.431 24 A N -0.643 122.071 122.820 -0.176 0.000 1.917 24 A HA -0.240 4.074 4.320 -0.010 0.000 0.219 24 A C 1.315 178.878 177.584 -0.036 0.000 1.182 24 A CA 1.406 53.374 52.037 -0.115 0.000 0.633 24 A CB -0.733 18.204 19.000 -0.105 0.000 0.819 24 A HN 0.534 nan 8.150 nan 0.000 0.448 28 N N 1.557 120.250 118.700 -0.012 0.000 2.635 28 N HA -0.105 4.629 4.740 -0.010 0.000 0.191 28 N C 0.738 176.245 175.510 -0.005 0.000 1.155 28 N CA 1.001 54.047 53.050 -0.006 0.000 0.927 28 N CB 0.017 38.505 38.487 0.003 0.000 0.976 28 N HN 0.367 nan 8.380 nan 0.000 0.448 29 A N -1.086 121.731 122.820 -0.006 0.000 2.861 29 A HA -0.236 4.078 4.320 -0.010 0.000 0.261 29 A C 1.470 179.048 177.584 -0.010 0.000 1.351 29 A CA 1.822 53.855 52.037 -0.008 0.000 0.904 29 A CB -2.579 16.416 19.000 -0.009 0.000 1.076 29 A HN 0.603 nan 8.150 nan 0.000 0.729 30 T N -2.463 112.085 114.554 -0.009 0.000 2.937 30 T HA 0.374 4.718 4.350 -0.010 0.000 0.260 30 T C 2.278 176.957 174.700 -0.035 0.000 1.051 30 T CA 1.020 63.107 62.100 -0.021 0.000 1.141 30 T CB -0.540 68.317 68.868 -0.019 0.000 0.879 30 T HN 2.372 nan 8.240 nan 0.000 0.459 31 G N 3.148 111.935 108.800 -0.022 0.000 2.371 31 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.299 31 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.299 31 G C 0.520 175.368 174.900 -0.086 0.000 1.014 31 G CA 0.793 45.874 45.100 -0.032 0.000 1.097 31 G HN 0.807 nan 8.290 nan 0.000 0.512 32 K N -1.534 118.774 120.400 -0.152 0.000 2.354 32 K HA 0.279 4.593 4.320 -0.010 0.000 0.194 32 K C 0.175 176.524 176.600 -0.419 0.000 1.045 32 K CA -0.130 55.976 56.287 -0.302 0.000 1.026 32 K CB 0.610 32.866 32.500 -0.407 0.000 0.866 32 K HN 0.327 nan 8.250 nan 0.000 0.530 33 Y N 1.232 121.477 120.300 -0.091 0.000 2.342 33 Y HA 0.420 4.964 4.550 -0.009 0.000 0.334 33 Y C -0.377 175.440 175.900 -0.138 0.000 1.067 33 Y CA -1.185 56.850 58.100 -0.108 0.000 1.128 33 Y CB 2.077 40.508 38.460 -0.048 0.000 1.200 33 Y HN -0.291 nan 8.280 nan 0.000 0.464 34 V N 4.234 124.121 119.914 -0.045 0.000 2.483 34 V HA 0.373 4.487 4.120 -0.010 0.000 0.297 34 V C -0.629 175.521 176.094 0.093 0.000 1.027 34 V CA -1.023 61.250 62.300 -0.046 0.000 0.855 34 V CB 1.658 33.349 31.823 -0.220 0.000 0.995 34 V HN 0.508 nan 8.190 nan 0.000 0.424 35 V N 6.508 126.484 119.914 0.103 0.000 2.465 35 V HA 0.434 4.548 4.120 -0.010 0.000 0.279 35 V C -0.079 176.103 176.094 0.147 0.000 1.045 35 V CA -0.322 62.049 62.300 0.119 0.000 0.938 35 V CB 1.408 33.262 31.823 0.051 0.000 0.986 35 V HN 0.619 nan 8.190 nan 0.000 0.467 36 L N 4.219 125.545 121.223 0.172 0.000 2.325 36 L HA 0.501 4.835 4.340 -0.010 0.000 0.281 36 L C -0.183 176.787 176.870 0.166 0.000 1.004 36 L CA -0.456 54.468 54.840 0.140 0.000 0.823 36 L CB 1.761 43.878 42.059 0.098 0.000 1.236 36 L HN 0.559 nan 8.230 nan 0.000 0.415 37 D N 3.283 123.779 120.400 0.159 0.000 2.380 37 D HA 0.131 4.765 4.640 -0.010 0.000 0.230 37 D C 0.553 176.923 176.300 0.117 0.000 1.154 37 D CA -0.249 53.877 54.000 0.210 0.000 0.859 37 D CB 1.850 42.771 40.800 0.201 0.000 1.045 37 D HN 0.359 nan 8.370 nan 0.000 0.495 38 V N 2.716 122.687 119.914 0.094 0.000 3.331 38 V HA 0.200 4.314 4.120 -0.010 0.000 0.332 38 V C 0.890 177.016 176.094 0.053 0.000 1.341 38 V CA -0.673 61.656 62.300 0.049 0.000 1.218 38 V CB -1.067 30.768 31.823 0.021 0.000 1.152 38 V HN 0.434 nan 8.190 nan 0.000 0.445 39 R N 1.075 121.628 120.500 0.088 0.000 2.537 39 R HA 0.297 4.631 4.340 -0.010 0.000 0.280 39 R C -0.357 175.994 176.300 0.085 0.000 1.058 39 R CA -0.165 56.010 56.100 0.125 0.000 1.057 39 R CB 0.333 30.765 30.300 0.219 0.000 0.973 39 R HN 0.451 nan 8.270 nan 0.000 0.438 50 I N 1.889 122.395 120.570 -0.106 0.000 2.304 50 I HA 0.274 4.438 4.170 -0.010 0.000 0.291 50 I C -0.131 175.936 176.117 -0.084 0.000 1.018 50 I CA -0.563 60.641 61.300 -0.160 0.000 1.260 50 I CB 0.893 38.702 38.000 -0.318 0.000 1.390 50 I HN 0.273 nan 8.210 nan 0.000 0.475 51 K N 4.631 124.993 120.400 -0.063 0.000 2.451 51 K HA 0.252 4.566 4.320 -0.010 0.000 0.280 51 K C 1.026 177.605 176.600 -0.035 0.000 1.020 51 K CA 0.749 57.012 56.287 -0.040 0.000 1.008 51 K CB 0.526 33.006 32.500 -0.033 0.000 0.917 51 K HN 0.988 nan 8.250 nan 0.000 0.478 52 G N 1.276 110.064 108.800 -0.020 0.000 2.194 52 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.236 52 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.236 52 G C 0.143 175.043 174.900 0.001 0.000 0.987 52 G CA -0.069 45.025 45.100 -0.010 0.000 0.635 52 G HN 0.816 nan 8.290 nan 0.000 0.520 53 A N 0.376 123.194 122.820 -0.004 0.000 2.354 53 A HA 0.715 5.029 4.320 -0.010 0.000 0.269 53 A C 0.452 178.058 177.584 0.037 0.000 1.109 53 A CA -0.161 51.888 52.037 0.021 0.000 0.800 53 A CB 0.305 19.312 19.000 0.011 0.000 1.045 53 A HN 0.722 nan 8.150 nan 0.000 0.489 54 I N 2.348 122.953 120.570 0.058 0.000 2.325 54 I HA 0.354 4.519 4.170 -0.010 0.000 0.291 54 I C 1.014 177.159 176.117 0.047 0.000 1.019 54 I CA -0.151 61.179 61.300 0.050 0.000 1.302 54 I CB 1.197 39.233 38.000 0.061 0.000 1.401 54 I HN 0.773 nan 8.210 nan 0.000 0.485 58 A N 1.653 124.470 122.820 -0.005 0.000 2.024 58 A HA -0.194 4.120 4.320 -0.010 0.000 0.220 58 A C 1.677 179.250 177.584 -0.018 0.000 1.164 58 A CA 2.087 54.114 52.037 -0.017 0.000 0.643 58 A CB -0.442 18.550 19.000 -0.013 0.000 0.806 58 A HN 0.707 nan 8.150 nan 0.000 0.451 59 K N -1.242 119.152 120.400 -0.010 0.000 2.228 59 K HA -0.034 4.280 4.320 -0.010 0.000 0.202 59 K C 0.486 177.078 176.600 -0.014 0.000 1.051 59 K CA 1.411 57.692 56.287 -0.010 0.000 0.960 59 K CB -0.049 32.449 32.500 -0.003 0.000 0.743 59 K HN 0.263 nan 8.250 nan 0.000 0.458 60 D N 0.640 121.030 120.400 -0.018 0.000 2.367 60 D HA -0.009 4.625 4.640 -0.010 0.000 0.207 60 D C 1.662 177.941 176.300 -0.036 0.000 1.034 60 D CA 0.099 54.086 54.000 -0.022 0.000 0.861 60 D CB 0.289 41.078 40.800 -0.019 0.000 0.943 60 D HN 0.095 nan 8.370 nan 0.000 0.515 61 L N 1.776 122.972 121.223 -0.045 0.000 2.079 61 L HA -0.096 4.238 4.340 -0.010 0.000 0.210 61 L C 1.825 178.657 176.870 -0.064 0.000 1.081 61 L CA 1.436 56.233 54.840 -0.073 0.000 0.752 61 L CB -0.550 41.461 42.059 -0.080 0.000 0.896 61 L HN -0.089 nan 8.230 nan 0.000 0.433 62 A N -2.478 120.319 122.820 -0.039 0.000 2.236 62 A HA 0.139 4.453 4.320 -0.010 0.000 0.214 62 A C 1.430 179.004 177.584 -0.018 0.000 1.287 62 A CA 1.269 53.291 52.037 -0.024 0.000 0.909 62 A CB -0.728 18.263 19.000 -0.016 0.000 0.839 62 A HN 0.556 nan 8.150 nan 0.000 0.486 63 T N -2.228 112.310 114.554 -0.026 0.000 3.211 63 T HA 0.108 4.452 4.350 -0.010 0.000 0.261 63 T C 1.637 176.321 174.700 -0.026 0.000 0.880 63 T CA -0.057 62.032 62.100 -0.019 0.000 0.903 63 T CB 0.102 68.961 68.868 -0.015 0.000 1.264 63 T HN 0.481 nan 8.240 nan 0.000 0.532 64 R N 0.826 121.300 120.500 -0.044 0.000 2.280 64 R HA 0.420 4.754 4.340 -0.010 0.000 0.195 64 R C 2.048 178.293 176.300 -0.092 0.000 0.935 64 R CA 0.089 56.156 56.100 -0.056 0.000 1.033 64 R CB -0.025 30.239 30.300 -0.059 0.000 0.964 64 R HN 0.309 nan 8.270 nan 0.000 0.489 65 I N 0.937 121.440 120.570 -0.112 0.000 2.761 65 I HA -0.160 4.004 4.170 -0.010 0.000 0.266 65 I C 1.480 177.532 176.117 -0.107 0.000 1.239 65 I CA 1.138 62.322 61.300 -0.194 0.000 1.451 65 I CB -0.034 37.875 38.000 -0.152 0.000 1.096 65 I HN 0.185 nan 8.210 nan 0.000 0.465 66 G N -0.001 108.788 108.800 -0.019 0.000 2.920 66 G HA2 -0.073 3.881 3.960 -0.010 0.000 0.208 66 G HA3 -0.073 3.881 3.960 -0.010 0.000 0.208 66 G C 0.972 175.885 174.900 0.023 0.000 1.159 66 G CA -0.038 45.087 45.100 0.042 0.000 0.784 66 G HN 0.527 nan 8.290 nan 0.000 0.535 67 E N -0.278 119.902 120.200 -0.033 0.000 2.499 67 E HA 0.261 4.605 4.350 -0.010 0.000 0.199 67 E C -0.034 176.545 176.600 -0.035 0.000 1.016 67 E CA -0.258 56.128 56.400 -0.023 0.000 0.933 67 E CB 0.555 30.233 29.700 -0.036 0.000 1.050 67 E HN 0.306 nan 8.360 nan 0.000 0.462 68 L N 1.097 122.275 121.223 -0.075 0.000 2.325 68 L HA 0.336 4.670 4.340 -0.010 0.000 0.278 68 L C 0.079 177.062 176.870 0.187 0.000 1.023 68 L CA -0.947 53.839 54.840 -0.090 0.000 0.811 68 L CB 1.230 42.853 42.059 -0.727 0.000 1.249 68 L HN -0.045 nan 8.230 nan 0.000 0.431 69 D N 3.900 124.487 120.400 0.310 0.000 2.336 69 D HA 0.156 4.791 4.640 -0.010 0.000 0.249 69 D C -1.793 174.746 176.300 0.399 0.000 1.213 69 D CA -1.671 52.496 54.000 0.278 0.000 0.870 69 D CB 1.959 42.859 40.800 0.168 0.000 1.076 69 D HN 0.223 nan 8.370 nan 0.000 0.483 70 P HA -0.102 nan 4.420 nan 0.000 0.220 70 P C 0.719 178.143 177.300 0.206 0.000 1.144 70 P CA 0.864 64.193 63.100 0.381 0.000 0.800 70 P CB 0.258 32.033 31.700 0.126 0.000 0.772 71 A N -1.820 121.073 122.820 0.122 0.000 2.235 71 A HA -0.023 4.291 4.320 -0.010 0.000 0.208 71 A C 0.851 178.424 177.584 -0.019 0.000 1.172 71 A CA 0.863 52.922 52.037 0.038 0.000 0.786 71 A CB -0.451 18.559 19.000 0.016 0.000 0.804 71 A HN 0.034 nan 8.150 nan 0.000 0.479 72 K N 0.041 120.425 120.400 -0.027 0.000 2.203 72 K HA 0.463 4.777 4.320 -0.010 0.000 0.251 72 K C -0.929 175.498 176.600 -0.289 0.000 0.944 72 K CA -0.254 55.892 56.287 -0.236 0.000 0.829 72 K CB 1.333 33.587 32.500 -0.410 0.000 1.125 72 K HN -0.013 nan 8.250 nan 0.000 0.430 73 T N 2.460 116.828 114.554 -0.310 0.000 2.744 73 T HA 0.340 4.684 4.350 -0.010 0.000 0.291 73 T C -0.574 174.041 174.700 -0.141 0.000 0.957 73 T CA -0.315 61.730 62.100 -0.090 0.000 1.002 73 T CB -0.065 68.839 68.868 0.061 0.000 0.919 73 T HN 0.173 nan 8.240 nan 0.000 0.468 74 Y N 1.904 122.287 120.300 0.138 0.000 2.313 74 Y HA 0.459 5.002 4.550 -0.010 0.000 0.332 74 Y C 0.272 176.255 175.900 0.139 0.000 1.071 74 Y CA -0.830 57.328 58.100 0.096 0.000 1.169 74 Y CB 0.937 39.379 38.460 -0.029 0.000 1.192 74 Y HN 0.263 nan 8.280 nan 0.000 0.487 75 V N 5.004 125.073 119.914 0.258 0.000 2.350 75 V HA 0.292 4.406 4.120 -0.010 0.000 0.285 75 V C -0.455 175.747 176.094 0.181 0.000 1.014 75 V CA -1.071 61.350 62.300 0.202 0.000 0.831 75 V CB 1.138 33.044 31.823 0.138 0.000 1.000 75 V HN 0.609 nan 8.190 nan 0.000 0.433 76 V N 3.223 123.222 119.914 0.143 0.000 2.488 76 V HA 0.531 4.645 4.120 -0.010 0.000 0.277 76 V C -0.661 175.540 176.094 0.179 0.000 1.046 76 V CA -0.467 61.907 62.300 0.124 0.000 0.986 76 V CB 0.727 32.574 31.823 0.041 0.000 0.989 76 V HN 0.788 nan 8.190 nan 0.000 0.475 77 Y N 3.672 124.011 120.300 0.065 0.000 2.328 77 Y HA 0.564 5.108 4.550 -0.009 0.000 0.337 77 Y C -0.311 175.649 175.900 0.100 0.000 0.966 77 Y CA -0.716 57.434 58.100 0.084 0.000 1.136 77 Y CB 1.647 40.162 38.460 0.092 0.000 1.170 77 Y HN 0.846 nan 8.280 nan 0.000 0.470 78 D N 6.615 126.771 120.400 -0.405 0.000 2.473 78 D HA -0.015 4.619 4.640 -0.010 0.000 0.226 78 D C 0.492 176.413 176.300 -0.632 0.000 1.089 78 D CA -0.491 53.273 54.000 -0.393 0.000 0.883 78 D CB 0.202 40.895 40.800 -0.177 0.000 1.029 78 D HN 0.875 nan 8.370 nan 0.000 0.517 79 W N 3.907 124.672 121.300 -0.892 0.000 2.318 79 W HA -0.278 4.378 4.660 -0.005 0.000 0.313 79 W C 1.808 178.190 176.519 -0.229 0.000 1.221 79 W CA 2.762 59.765 57.345 -0.570 0.000 1.266 79 W CB -0.928 28.397 29.460 -0.225 0.000 1.150 79 W HN 0.397 nan 8.180 nan 0.000 0.496 80 T N -1.373 112.650 114.554 -0.886 0.000 3.077 80 T HA 0.074 4.418 4.350 -0.010 0.000 0.269 80 T C 1.729 176.139 174.700 -0.484 0.000 1.146 80 T CA 1.395 62.902 62.100 -0.989 0.000 1.091 80 T CB -1.206 67.204 68.868 -0.763 0.000 0.892 80 T HN 1.126 nan 8.240 nan 0.000 0.533 81 G N 0.588 109.194 108.800 -0.323 0.000 2.203 81 G HA2 -0.094 3.860 3.960 -0.010 0.000 0.263 81 G HA3 -0.094 3.860 3.960 -0.010 0.000 0.263 81 G C 0.504 175.336 174.900 -0.114 0.000 1.012 81 G CA 0.149 45.153 45.100 -0.161 0.000 0.749 81 G HN 1.045 nan 8.290 nan 0.000 0.512 82 G N -1.233 107.486 108.800 -0.136 0.000 2.516 82 G HA2 0.598 4.552 3.960 -0.010 0.000 0.276 82 G HA3 0.598 4.552 3.960 -0.010 0.000 0.276 82 G C 0.995 175.896 174.900 0.001 0.000 1.390 82 G CA 1.072 46.126 45.100 -0.077 0.000 1.050 82 G HN 1.361 nan 8.290 nan 0.000 0.519 83 T N -4.541 110.029 114.554 0.026 0.000 3.275 83 T HA 0.271 4.615 4.350 -0.010 0.000 0.298 83 T C 1.099 175.837 174.700 0.063 0.000 0.988 83 T CA 0.768 62.926 62.100 0.095 0.000 0.936 83 T CB 0.196 69.158 68.868 0.156 0.000 1.159 83 T HN 0.702 nan 8.240 nan 0.000 0.519 84 T N -1.212 113.351 114.554 0.014 0.000 3.057 84 T HA 0.259 4.603 4.350 -0.010 0.000 0.254 84 T C 1.534 176.222 174.700 -0.020 0.000 0.965 84 T CA 0.198 62.299 62.100 0.001 0.000 0.978 84 T CB -0.370 68.498 68.868 -0.000 0.000 1.169 84 T HN 0.111 nan 8.240 nan 0.000 0.489 85 L N 2.743 123.948 121.223 -0.031 0.000 1.989 85 L HA 0.247 4.581 4.340 -0.010 0.000 0.211 85 L C 2.602 179.449 176.870 -0.039 0.000 1.071 85 L CA 2.551 57.370 54.840 -0.035 0.000 0.749 85 L CB -1.146 40.886 42.059 -0.045 0.000 0.890 85 L HN 0.415 nan 8.230 nan 0.000 0.431 86 G N -1.029 107.742 108.800 -0.050 0.000 2.418 86 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.217 86 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.217 86 G C 1.682 176.530 174.900 -0.087 0.000 1.158 86 G CA 0.875 45.936 45.100 -0.064 0.000 0.771 86 G HN 0.422 nan 8.290 nan 0.000 0.545 87 K N -0.155 120.192 120.400 -0.089 0.000 2.097 87 K HA -0.059 4.255 4.320 -0.010 0.000 0.206 87 K C 2.753 179.315 176.600 -0.063 0.000 1.049 87 K CA 1.496 57.726 56.287 -0.094 0.000 0.933 87 K CB -0.252 32.209 32.500 -0.066 0.000 0.717 87 K HN 0.218 nan 8.250 nan 0.000 0.442 88 T N 0.968 115.496 114.554 -0.043 0.000 2.708 88 T HA -0.153 4.191 4.350 -0.010 0.000 0.266 88 T C 1.977 176.654 174.700 -0.039 0.000 1.037 88 T CA 1.445 63.525 62.100 -0.033 0.000 1.146 88 T CB -0.216 68.638 68.868 -0.024 0.000 0.865 88 T HN 0.330 nan 8.240 nan 0.000 0.435 89 A N 0.941 123.735 122.820 -0.044 0.000 1.898 89 A HA 0.035 4.349 4.320 -0.010 0.000 0.216 89 A C 2.220 179.769 177.584 -0.057 0.000 1.181 89 A CA 1.055 53.062 52.037 -0.049 0.000 0.620 89 A CB -0.765 18.210 19.000 -0.042 0.000 0.819 89 A HN 0.370 nan 8.150 nan 0.000 0.442 90 L N -0.796 120.386 121.223 -0.069 0.000 2.046 90 L HA -0.118 4.216 4.340 -0.010 0.000 0.208 90 L C 2.299 179.132 176.870 -0.062 0.000 1.077 90 L CA 1.770 56.561 54.840 -0.081 0.000 0.747 90 L CB -0.614 41.368 42.059 -0.128 0.000 0.896 90 L HN 0.405 nan 8.230 nan 0.000 0.432 91 L N -1.389 119.801 121.223 -0.054 0.000 2.042 91 L HA -0.183 4.151 4.340 -0.010 0.000 0.210 91 L C 2.362 179.221 176.870 -0.019 0.000 1.076 91 L CA 1.773 56.592 54.840 -0.036 0.000 0.749 91 L CB -0.637 41.405 42.059 -0.029 0.000 0.893 91 L HN 0.094 nan 8.230 nan 0.000 0.432 92 V N -0.550 119.351 119.914 -0.021 0.000 2.307 92 V HA -0.293 3.822 4.120 -0.010 0.000 0.245 92 V C 2.540 178.645 176.094 0.019 0.000 1.045 92 V CA 1.990 64.286 62.300 -0.008 0.000 1.024 92 V CB -0.549 31.260 31.823 -0.024 0.000 0.651 92 V HN 0.428 nan 8.190 nan 0.000 0.449 93 L N -0.806 120.418 121.223 0.002 0.000 2.017 93 L HA -0.164 4.170 4.340 -0.010 0.000 0.208 93 L C 2.390 179.343 176.870 0.138 0.000 1.073 93 L CA 1.513 56.387 54.840 0.057 0.000 0.745 93 L CB -0.469 41.574 42.059 -0.027 0.000 0.894 93 L HN 0.282 nan 8.230 nan 0.000 0.432 94 L N -1.228 120.021 121.223 0.044 0.000 2.093 94 L HA -0.152 4.182 4.340 -0.010 0.000 0.208 94 L C 2.620 179.502 176.870 0.020 0.000 1.085 94 L CA 0.959 55.811 54.840 0.019 0.000 0.755 94 L CB -0.482 41.557 42.059 -0.035 0.000 0.904 94 L HN 0.196 nan 8.230 nan 0.000 0.435 95 S N 0.154 115.865 115.700 0.019 0.000 2.447 95 S HA -0.082 4.382 4.470 -0.010 0.000 0.233 95 S C 1.884 176.493 174.600 0.015 0.000 1.006 95 S CA 1.044 59.250 58.200 0.010 0.000 0.957 95 S CB -0.151 63.053 63.200 0.007 0.000 0.773 95 S HN 0.475 nan 8.310 nan 0.000 0.507 96 A N 0.288 123.144 122.820 0.059 0.000 2.251 96 A HA 0.524 4.838 4.320 -0.010 0.000 0.209 96 A C 1.610 179.131 177.584 -0.106 0.000 1.187 96 A CA 0.646 52.714 52.037 0.052 0.000 0.823 96 A CB -0.657 18.487 19.000 0.240 0.000 0.846 96 A HN 0.802 nan 8.150 nan 0.000 0.486 97 G N -1.948 106.803 108.800 -0.081 0.000 2.157 97 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.248 97 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.248 97 G C -0.061 174.716 174.900 -0.204 0.000 0.979 97 G CA 0.112 45.112 45.100 -0.166 0.000 0.650 97 G HN 0.296 nan 8.290 nan 0.000 0.529 98 F N 0.941 120.886 119.950 -0.009 0.000 2.375 98 F HA 0.557 5.078 4.527 -0.010 0.000 0.333 98 F C 0.881 176.681 175.800 -0.000 0.000 1.104 98 F CA -0.607 57.407 58.000 0.023 0.000 1.149 98 F CB 1.135 40.157 39.000 0.037 0.000 1.190 98 F HN 0.120 nan 8.300 nan 0.000 0.533 99 E N 1.728 122.076 120.200 0.247 0.000 2.167 99 E HA 0.616 4.960 4.350 -0.010 0.000 0.284 99 E C -1.214 175.429 176.600 0.070 0.000 1.016 99 E CA -0.321 56.124 56.400 0.075 0.000 0.817 99 E CB 0.613 30.365 29.700 0.087 0.000 1.080 99 E HN 0.708 nan 8.360 nan 0.000 0.397 100 A N 4.148 126.869 122.820 -0.165 0.000 2.587 100 A HA 0.687 5.001 4.320 -0.010 0.000 0.293 100 A C -1.928 175.380 177.584 -0.461 0.000 1.087 100 A CA -0.589 51.378 52.037 -0.118 0.000 0.692 100 A CB 0.927 19.938 19.000 0.020 0.000 1.291 100 A HN 0.605 nan 8.150 nan 0.000 0.407 101 Y N -0.600 119.735 120.300 0.059 0.000 2.625 101 Y HA 0.584 5.127 4.550 -0.011 0.000 0.338 101 Y C -0.077 175.787 175.900 -0.060 0.000 1.123 101 Y CA -0.574 57.517 58.100 -0.015 0.000 1.046 101 Y CB 1.887 40.364 38.460 0.028 0.000 1.299 101 Y HN 0.812 nan 8.280 nan 0.000 0.464 102 E N 1.385 121.574 120.200 -0.019 0.000 2.191 102 E HA 0.452 4.796 4.350 -0.010 0.000 0.278 102 E C -1.488 175.169 176.600 0.095 0.000 0.972 102 E CA -0.983 55.360 56.400 -0.094 0.000 0.804 102 E CB 1.203 30.629 29.700 -0.457 0.000 1.110 102 E HN 0.566 nan 8.360 nan 0.000 0.394 103 L N 4.169 125.495 121.223 0.171 0.000 2.462 103 L HA 0.326 4.660 4.340 -0.010 0.000 0.272 103 L C -0.437 176.610 176.870 0.294 0.000 1.166 103 L CA 0.566 55.538 54.840 0.220 0.000 0.880 103 L CB 0.259 42.463 42.059 0.243 0.000 1.142 103 L HN 0.678 nan 8.230 nan 0.000 0.473 104 A N 0.000 122.986 122.820 0.276 0.000 2.254 104 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 104 A CA 0.000 52.165 52.037 0.214 0.000 0.836 104 A CB 0.000 19.087 19.000 0.145 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486