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 3mop_1_L DATA FIRST_RESID 2 DATA SEQUENCE ACYIYQLPSW VLDDLCRNMD ALSEWDWMEF ASYVITDLTQ LRKIKSMEWV DATA SEQUENCE QGVSITRELL WWWGMRQATV QQLVDLLCRL ELYRAAQIIL NWK 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 0.000 177.624 177.584 0.067 0.000 1.274 2 A CA 0.000 52.149 52.037 0.187 0.000 0.836 2 A CB 0.000 19.183 19.000 0.305 0.000 0.831 3 C N -3.084 116.233 119.300 0.029 0.000 5.250 3 C HA 0.297 4.757 4.460 0.000 0.000 0.280 3 C C -1.109 173.737 174.990 -0.240 0.000 0.781 3 C CA 0.457 59.441 59.018 -0.056 0.000 2.200 3 C CB -1.179 26.608 27.740 0.078 0.000 1.744 3 C HN 1.027 nan 8.230 nan 0.000 0.341 4 Y N 2.880 123.028 120.300 -0.253 0.000 2.457 4 Y HA 0.552 5.102 4.550 0.000 0.000 0.333 4 Y C 1.656 177.273 175.900 -0.472 0.000 1.119 4 Y CA -0.176 57.620 58.100 -0.507 0.000 1.143 4 Y CB 0.658 38.574 38.460 -0.907 0.000 1.230 4 Y HN 0.260 nan 8.280 nan 0.000 0.469 5 I N 0.663 120.992 120.570 -0.401 0.000 2.068 5 I HA -0.391 3.779 4.170 0.000 0.000 0.238 5 I C 1.964 178.012 176.117 -0.115 0.000 1.046 5 I CA 2.146 63.300 61.300 -0.243 0.000 1.306 5 I CB -1.405 36.457 38.000 -0.229 0.000 1.023 5 I HN 0.810 nan 8.210 nan 0.000 0.399 6 Y N 2.101 122.395 120.300 -0.009 0.000 2.716 6 Y HA -0.022 4.528 4.550 0.000 0.000 0.302 6 Y C 1.811 177.728 175.900 0.027 0.000 1.160 6 Y CA 0.185 58.283 58.100 -0.004 0.000 1.362 6 Y CB -1.849 36.529 38.460 -0.137 0.000 0.988 6 Y HN 0.358 nan 8.280 nan 0.000 0.546 7 Q N 0.509 120.434 119.800 0.209 0.000 2.222 7 Q HA 0.219 4.559 4.340 0.000 0.000 0.206 7 Q C -0.469 175.591 176.000 0.100 0.000 0.877 7 Q CA -0.326 55.596 55.803 0.199 0.000 0.958 7 Q CB 0.450 29.307 28.738 0.197 0.000 1.075 7 Q HN 0.237 nan 8.270 nan 0.000 0.483 8 L N 2.905 124.143 121.223 0.024 0.000 2.360 8 L HA 0.253 4.593 4.340 0.000 0.000 0.276 8 L C -1.980 174.773 176.870 -0.195 0.000 1.121 8 L CA -1.746 53.017 54.840 -0.128 0.000 0.845 8 L CB -0.079 41.878 42.059 -0.170 0.000 1.143 8 L HN -0.001 nan 8.230 nan 0.000 0.452 9 P HA -0.005 nan 4.420 nan 0.000 0.261 9 P C 0.755 177.798 177.300 -0.428 0.000 1.173 9 P CA 0.248 63.081 63.100 -0.444 0.000 0.760 9 P CB 0.599 31.632 31.700 -1.111 0.000 0.783 10 S N 1.346 116.994 115.700 -0.087 0.000 2.474 10 S HA -0.107 4.363 4.470 0.000 0.000 0.235 10 S C 1.318 175.915 174.600 -0.005 0.000 0.997 10 S CA 0.880 59.065 58.200 -0.025 0.000 0.949 10 S CB -0.537 62.701 63.200 0.063 0.000 0.766 10 S HN 0.744 nan 8.310 nan 0.000 0.517 11 W N 0.215 121.461 121.300 -0.091 0.000 2.481 11 W HA 0.151 4.811 4.660 0.000 0.000 0.293 11 W C 1.483 177.933 176.519 -0.115 0.000 1.201 11 W CA 0.211 57.502 57.345 -0.090 0.000 1.328 11 W CB -0.966 28.441 29.460 -0.089 0.000 1.112 11 W HN -0.097 nan 8.180 nan 0.000 0.546 12 V N 2.252 121.327 119.914 -1.397 0.000 2.324 12 V HA -0.324 3.796 4.120 0.000 0.000 0.250 12 V C 2.536 178.348 176.094 -0.471 0.000 1.060 12 V CA 2.127 63.788 62.300 -1.064 0.000 1.042 12 V CB -0.784 30.234 31.823 -1.342 0.000 0.650 12 V HN 0.382 nan 8.190 nan 0.000 0.450 13 L N -0.729 120.274 121.223 -0.367 0.000 2.156 13 L HA -0.115 4.225 4.340 0.000 0.000 0.208 13 L C 2.167 178.981 176.870 -0.093 0.000 1.095 13 L CA 1.946 56.687 54.840 -0.166 0.000 0.770 13 L CB -0.718 41.283 42.059 -0.096 0.000 0.914 13 L HN 0.405 nan 8.230 nan 0.000 0.439 14 D N 0.236 120.588 120.400 -0.078 0.000 2.078 14 D HA -0.203 4.437 4.640 0.000 0.000 0.193 14 D C 1.664 177.955 176.300 -0.016 0.000 0.990 14 D CA 1.280 55.271 54.000 -0.015 0.000 0.827 14 D CB 0.102 40.929 40.800 0.045 0.000 0.975 14 D HN 0.185 nan 8.370 nan 0.000 0.451 15 D N -0.320 120.075 120.400 -0.008 0.000 2.228 15 D HA -0.128 4.512 4.640 0.000 0.000 0.203 15 D C 1.887 178.170 176.300 -0.028 0.000 0.988 15 D CA 0.373 54.374 54.000 0.002 0.000 0.864 15 D CB -0.108 40.709 40.800 0.029 0.000 0.928 15 D HN 0.237 nan 8.370 nan 0.000 0.469 16 L N -0.593 120.596 121.223 -0.056 0.000 2.477 16 L HA 0.045 4.385 4.340 0.000 0.000 0.220 16 L C 1.074 177.917 176.870 -0.045 0.000 1.106 16 L CA 0.376 55.184 54.840 -0.053 0.000 0.851 16 L CB 0.340 42.359 42.059 -0.066 0.000 0.994 16 L HN -0.003 nan 8.230 nan 0.000 0.462 17 C N -0.598 118.677 119.300 -0.042 0.000 2.754 17 C HA 0.182 4.642 4.460 0.000 0.000 0.276 17 C C 2.315 177.266 174.990 -0.066 0.000 1.264 17 C CA -0.380 58.608 59.018 -0.050 0.000 1.700 17 C CB -0.868 26.850 27.740 -0.037 0.000 1.885 17 C HN 0.431 nan 8.230 nan 0.000 0.607 18 R N 1.332 121.802 120.500 -0.050 0.000 2.090 18 R HA 0.101 4.441 4.340 0.000 0.000 0.219 18 R C 1.767 178.035 176.300 -0.054 0.000 1.100 18 R CA 0.844 56.916 56.100 -0.047 0.000 0.991 18 R CB -0.499 29.787 30.300 -0.023 0.000 0.893 18 R HN 0.588 nan 8.270 nan 0.000 0.443 19 N N -0.310 118.360 118.700 -0.050 0.000 2.050 19 N HA -0.151 4.589 4.740 0.000 0.000 0.178 19 N C 1.540 177.005 175.510 -0.075 0.000 1.104 19 N CA 1.257 54.276 53.050 -0.053 0.000 0.943 19 N CB -0.166 38.291 38.487 -0.050 0.000 1.030 19 N HN -0.075 nan 8.380 nan 0.000 0.437 20 M N 1.071 120.619 119.600 -0.087 0.000 2.252 20 M HA -0.315 4.165 4.480 0.000 0.000 0.246 20 M C 1.330 177.523 176.300 -0.178 0.000 1.064 20 M CA 1.845 57.100 55.300 -0.075 0.000 1.053 20 M CB -0.696 31.856 32.600 -0.080 0.000 1.341 20 M HN 0.309 nan 8.290 nan 0.000 0.404 21 D N -0.204 120.060 120.400 -0.227 0.000 2.225 21 D HA -0.072 4.568 4.640 0.000 0.000 0.229 21 D C 0.513 176.642 176.300 -0.285 0.000 1.096 21 D CA 1.879 55.680 54.000 -0.331 0.000 0.964 21 D CB -0.172 40.489 40.800 -0.232 0.000 1.336 21 D HN 0.418 nan 8.370 nan 0.000 0.511 22 A N 0.410 123.123 122.820 -0.179 0.000 2.797 22 A HA 0.356 4.676 4.320 0.000 0.000 0.296 22 A C -0.425 177.124 177.584 -0.059 0.000 1.580 22 A CA 0.206 52.174 52.037 -0.115 0.000 1.277 22 A CB -0.541 18.412 19.000 -0.080 0.000 1.101 22 A HN 0.380 nan 8.150 nan 0.000 0.562 23 L N 2.779 123.983 121.223 -0.031 0.000 2.409 23 L HA 0.206 4.546 4.340 0.000 0.000 0.262 23 L C -0.078 176.854 176.870 0.104 0.000 1.346 23 L CA 0.390 55.247 54.840 0.028 0.000 0.848 23 L CB 0.114 42.184 42.059 0.018 0.000 1.006 23 L HN 0.963 nan 8.230 nan 0.000 0.505 24 S N 1.607 117.372 115.700 0.110 0.000 3.441 24 S HA -0.180 4.290 4.470 0.000 0.000 0.521 24 S C 1.420 176.167 174.600 0.246 0.000 0.703 24 S CA 1.306 59.608 58.200 0.170 0.000 1.346 24 S CB -0.335 62.963 63.200 0.164 0.000 1.241 24 S HN 0.934 nan 8.310 nan 0.000 0.764 25 E N 2.439 122.779 120.200 0.235 0.000 2.370 25 E HA -0.223 4.127 4.350 0.000 0.000 0.205 25 E C 1.092 177.819 176.600 0.211 0.000 1.037 25 E CA 2.250 58.796 56.400 0.243 0.000 0.845 25 E CB -0.052 29.763 29.700 0.193 0.000 0.753 25 E HN 0.876 nan 8.360 nan 0.000 0.507 26 W N -0.028 121.359 121.300 0.145 0.000 2.678 26 W HA 0.035 4.695 4.660 0.000 0.000 0.282 26 W C 2.077 178.645 176.519 0.082 0.000 1.137 26 W CA 0.288 57.689 57.345 0.093 0.000 1.515 26 W CB 0.150 29.646 29.460 0.060 0.000 1.101 26 W HN -0.025 nan 8.180 nan 0.000 0.564 27 D N -0.583 120.029 120.400 0.352 0.000 2.190 27 D HA -0.223 4.417 4.640 0.000 0.000 0.200 27 D C 1.500 177.936 176.300 0.225 0.000 0.992 27 D CA 1.434 55.568 54.000 0.224 0.000 0.854 27 D CB -0.542 40.349 40.800 0.151 0.000 0.936 27 D HN 0.237 nan 8.370 nan 0.000 0.462 28 W N 0.801 122.157 121.300 0.092 0.000 2.501 28 W HA -0.045 4.615 4.660 0.000 0.000 0.309 28 W C 2.178 178.779 176.519 0.136 0.000 1.165 28 W CA 0.544 57.942 57.345 0.088 0.000 1.381 28 W CB -0.650 28.831 29.460 0.034 0.000 1.142 28 W HN -0.195 nan 8.180 nan 0.000 0.509 29 M N 1.407 120.839 119.600 -0.280 0.000 2.255 29 M HA -0.214 4.266 4.480 0.000 0.000 0.259 29 M C 1.263 177.278 176.300 -0.475 0.000 1.071 29 M CA 2.024 56.912 55.300 -0.686 0.000 1.074 29 M CB -0.503 31.866 32.600 -0.386 0.000 1.384 29 M HN 0.046 nan 8.290 nan 0.000 0.415 30 E N -1.823 118.271 120.200 -0.177 0.000 2.474 30 E HA 0.073 4.423 4.350 0.000 0.000 0.195 30 E C 1.312 177.917 176.600 0.008 0.000 1.039 30 E CA 0.125 56.517 56.400 -0.014 0.000 0.881 30 E CB -0.287 29.513 29.700 0.166 0.000 0.970 30 E HN 0.609 nan 8.360 nan 0.000 0.486 31 F N 0.088 119.891 119.950 -0.245 0.000 2.179 31 F HA 0.093 4.620 4.527 0.000 0.000 0.292 31 F C 1.918 177.567 175.800 -0.251 0.000 1.089 31 F CA 1.143 59.013 58.000 -0.216 0.000 1.295 31 F CB -0.175 38.735 39.000 -0.150 0.000 1.041 31 F HN 0.068 nan 8.300 nan 0.000 0.487 32 A N -0.384 122.150 122.820 -0.477 0.000 1.851 32 A HA -0.227 4.093 4.320 0.000 0.000 0.216 32 A C 2.323 179.667 177.584 -0.400 0.000 1.195 32 A CA 2.019 53.742 52.037 -0.524 0.000 0.622 32 A CB -1.599 16.940 19.000 -0.769 0.000 0.831 32 A HN 0.413 nan 8.150 nan 0.000 0.444 33 S N -2.428 113.077 115.700 -0.325 0.000 2.462 33 S HA -0.157 4.313 4.470 0.000 0.000 0.243 33 S C 1.429 175.908 174.600 -0.203 0.000 1.003 33 S CA 1.198 59.266 58.200 -0.220 0.000 0.970 33 S CB -0.462 62.637 63.200 -0.168 0.000 0.762 33 S HN 0.591 nan 8.310 nan 0.000 0.510 34 Y N -0.282 119.804 120.300 -0.358 0.000 2.466 34 Y HA 0.321 4.871 4.550 0.000 0.000 0.272 34 Y C 1.407 177.022 175.900 -0.475 0.000 1.169 34 Y CA 0.046 57.943 58.100 -0.339 0.000 1.285 34 Y CB 0.483 38.764 38.460 -0.298 0.000 1.078 34 Y HN 0.082 nan 8.280 nan 0.000 0.523 35 V N 1.426 121.050 119.914 -0.482 0.000 3.490 35 V HA 0.030 4.150 4.120 0.000 0.000 0.315 35 V C 0.779 176.564 176.094 -0.515 0.000 1.284 35 V CA 0.794 62.646 62.300 -0.746 0.000 1.233 35 V CB -1.150 30.082 31.823 -0.985 0.000 1.101 35 V HN 0.528 nan 8.190 nan 0.000 0.425 36 I N -1.192 119.191 120.570 -0.312 0.000 5.538 36 I HA -0.276 3.894 4.170 0.000 0.000 0.130 36 I C 0.822 176.862 176.117 -0.129 0.000 1.814 36 I CA 0.532 61.721 61.300 -0.186 0.000 2.037 36 I CB -2.433 35.498 38.000 -0.114 0.000 3.356 36 I HN 0.439 nan 8.210 nan 0.000 0.169 37 T N 0.913 115.380 114.554 -0.145 0.000 2.900 37 T HA 0.460 4.810 4.350 0.000 0.000 0.326 37 T C 0.155 174.820 174.700 -0.058 0.000 1.145 37 T CA 0.142 62.208 62.100 -0.058 0.000 0.963 37 T CB 1.139 69.979 68.868 -0.046 0.000 1.512 37 T HN 0.508 nan 8.240 nan 0.000 0.552 38 D N -1.493 118.888 120.400 -0.032 0.000 2.599 38 D HA 0.192 4.832 4.640 0.000 0.000 0.252 38 D C 1.036 177.314 176.300 -0.036 0.000 1.232 38 D CA -0.757 53.221 54.000 -0.036 0.000 0.819 38 D CB 1.464 42.257 40.800 -0.012 0.000 1.401 38 D HN 0.399 nan 8.370 nan 0.000 0.429 39 L N 0.222 121.422 121.223 -0.039 0.000 1.987 39 L HA -0.307 4.033 4.340 0.000 0.000 0.230 39 L C 2.635 179.490 176.870 -0.025 0.000 1.089 39 L CA 2.966 57.785 54.840 -0.036 0.000 0.802 39 L CB -0.581 41.462 42.059 -0.028 0.000 0.905 39 L HN 0.730 nan 8.230 nan 0.000 0.441 40 T N -1.899 112.645 114.554 -0.016 0.000 2.746 40 T HA -0.209 4.141 4.350 0.000 0.000 0.267 40 T C 1.844 176.535 174.700 -0.014 0.000 1.039 40 T CA 1.348 63.441 62.100 -0.012 0.000 1.142 40 T CB -0.025 68.838 68.868 -0.008 0.000 0.866 40 T HN 0.317 nan 8.240 nan 0.000 0.444 41 Q N 0.367 120.162 119.800 -0.009 0.000 2.030 41 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 41 Q C 2.413 178.404 176.000 -0.015 0.000 0.986 41 Q CA 1.050 56.843 55.803 -0.017 0.000 0.843 41 Q CB -0.710 28.045 28.738 0.029 0.000 0.904 41 Q HN 0.407 nan 8.270 nan 0.000 0.420 42 L N 0.882 122.104 121.223 -0.002 0.000 2.263 42 L HA -0.201 4.139 4.340 0.000 0.000 0.216 42 L C 2.382 179.270 176.870 0.030 0.000 1.111 42 L CA 1.414 56.261 54.840 0.012 0.000 0.773 42 L CB -0.586 41.448 42.059 -0.042 0.000 0.906 42 L HN 0.286 nan 8.230 nan 0.000 0.439 43 R N -0.570 119.937 120.500 0.010 0.000 2.081 43 R HA -0.160 4.180 4.340 0.000 0.000 0.235 43 R C 2.266 178.582 176.300 0.026 0.000 1.131 43 R CA 0.956 57.069 56.100 0.022 0.000 0.960 43 R CB -0.029 30.276 30.300 0.009 0.000 0.856 43 R HN 0.311 nan 8.270 nan 0.000 0.436 44 K N 0.751 121.150 120.400 -0.001 0.000 1.965 44 K HA -0.155 4.165 4.320 0.000 0.000 0.214 44 K C 1.992 178.597 176.600 0.007 0.000 1.046 44 K CA 1.246 57.523 56.287 -0.016 0.000 0.944 44 K CB -0.398 32.062 32.500 -0.065 0.000 0.726 44 K HN 0.003 nan 8.250 nan 0.000 0.441 45 I N 1.715 122.294 120.570 0.015 0.000 2.761 45 I HA -0.252 3.918 4.170 0.000 0.000 0.266 45 I C 2.045 178.233 176.117 0.117 0.000 1.239 45 I CA 1.318 62.657 61.300 0.066 0.000 1.451 45 I CB -0.133 37.941 38.000 0.124 0.000 1.096 45 I HN 0.126 nan 8.210 nan 0.000 0.465 46 K N -0.559 119.921 120.400 0.133 0.000 2.128 46 K HA -0.003 4.317 4.320 0.000 0.000 0.202 46 K C 2.306 178.927 176.600 0.035 0.000 1.050 46 K CA 1.261 57.632 56.287 0.140 0.000 0.966 46 K CB -0.424 32.209 32.500 0.223 0.000 0.759 46 K HN 0.156 nan 8.250 nan 0.000 0.454 47 S N 0.396 116.134 115.700 0.063 0.000 2.392 47 S HA -0.211 4.259 4.470 0.000 0.000 0.232 47 S C 1.861 176.475 174.600 0.024 0.000 1.041 47 S CA 1.745 59.992 58.200 0.078 0.000 1.026 47 S CB -0.296 62.938 63.200 0.057 0.000 0.845 47 S HN 0.393 nan 8.310 nan 0.000 0.465 48 M N 0.734 120.316 119.600 -0.030 0.000 2.346 48 M HA -0.082 4.398 4.480 0.000 0.000 0.263 48 M C 2.197 178.407 176.300 -0.150 0.000 1.064 48 M CA 1.152 56.411 55.300 -0.068 0.000 1.083 48 M CB -0.730 31.830 32.600 -0.067 0.000 1.399 48 M HN 0.354 nan 8.290 nan 0.000 0.435 49 E N 0.343 120.370 120.200 -0.287 0.000 2.038 49 E HA -0.171 4.179 4.350 0.000 0.000 0.195 49 E C 0.601 176.905 176.600 -0.494 0.000 1.000 49 E CA 1.486 57.549 56.400 -0.562 0.000 0.803 49 E CB -0.178 28.931 29.700 -0.984 0.000 0.750 49 E HN 0.675 nan 8.360 nan 0.000 0.448 50 W N 0.758 122.029 121.300 -0.048 0.000 3.066 50 W HA 0.291 4.951 4.660 0.000 0.000 0.442 50 W C 0.068 176.567 176.519 -0.034 0.000 0.820 50 W CA -0.487 56.836 57.345 -0.038 0.000 2.047 50 W CB 0.193 29.636 29.460 -0.027 0.000 0.980 50 W HN -0.235 nan 8.180 nan 0.000 0.825 51 V N 1.690 121.649 119.914 0.075 0.000 2.823 51 V HA 0.218 4.338 4.120 0.000 0.000 0.312 51 V C 0.199 176.297 176.094 0.006 0.000 1.072 51 V CA -1.140 61.186 62.300 0.043 0.000 0.937 51 V CB 1.782 33.614 31.823 0.015 0.000 1.013 51 V HN 0.113 nan 8.190 nan 0.000 0.430 52 Q N 3.804 123.610 119.800 0.010 0.000 4.129 52 Q HA -0.132 4.208 4.340 0.000 0.000 0.390 52 Q C 0.887 176.871 176.000 -0.027 0.000 1.090 52 Q CA 1.011 56.812 55.803 -0.003 0.000 1.344 52 Q CB -1.345 27.389 28.738 -0.007 0.000 1.031 52 Q HN 1.368 nan 8.270 nan 0.000 0.470 53 G N 2.010 110.791 108.800 -0.032 0.000 2.246 53 G HA2 -0.084 3.876 3.960 0.000 0.000 0.227 53 G HA3 -0.084 3.876 3.960 0.000 0.000 0.227 53 G C 0.169 175.026 174.900 -0.073 0.000 0.404 53 G CA 0.358 45.424 45.100 -0.057 0.000 1.034 53 G HN 1.074 nan 8.290 nan 0.000 0.425 54 V N -0.214 119.638 119.914 -0.102 0.000 2.419 54 V HA 0.696 4.816 4.120 0.000 0.000 0.287 54 V C 0.415 176.427 176.094 -0.136 0.000 1.017 54 V CA -0.704 61.534 62.300 -0.104 0.000 0.844 54 V CB 1.529 33.297 31.823 -0.093 0.000 1.011 54 V HN 0.599 nan 8.190 nan 0.000 0.429 55 S N 4.916 120.546 115.700 -0.118 0.000 2.946 55 S HA 0.059 4.529 4.470 0.000 0.000 0.349 55 S C 1.255 175.771 174.600 -0.140 0.000 1.189 55 S CA -0.032 58.087 58.200 -0.135 0.000 1.285 55 S CB -0.079 63.071 63.200 -0.082 0.000 1.010 55 S HN 0.812 nan 8.310 nan 0.000 0.538 56 I N 4.871 125.291 120.570 -0.249 0.000 2.381 56 I HA -0.223 3.947 4.170 0.000 0.000 0.255 56 I C 2.585 178.632 176.117 -0.117 0.000 1.140 56 I CA 1.955 63.092 61.300 -0.272 0.000 1.404 56 I CB -0.630 36.998 38.000 -0.620 0.000 1.075 56 I HN 0.806 nan 8.210 nan 0.000 0.433 57 T N -3.344 111.139 114.554 -0.120 0.000 3.035 57 T HA -0.018 4.332 4.350 0.000 0.000 0.259 57 T C 2.220 177.012 174.700 0.155 0.000 1.078 57 T CA 0.050 62.203 62.100 0.088 0.000 1.132 57 T CB -0.187 68.706 68.868 0.041 0.000 0.900 57 T HN 0.133 nan 8.240 nan 0.000 0.480 58 R N 1.302 121.847 120.500 0.075 0.000 2.103 58 R HA -0.113 4.227 4.340 0.000 0.000 0.234 58 R C 2.394 178.819 176.300 0.209 0.000 1.132 58 R CA 2.104 58.273 56.100 0.114 0.000 0.925 58 R CB -0.758 29.559 30.300 0.029 0.000 0.842 58 R HN 0.380 nan 8.270 nan 0.000 0.430 59 E N 0.616 120.906 120.200 0.151 0.000 2.118 59 E HA -0.174 4.176 4.350 0.000 0.000 0.195 59 E C 1.841 178.673 176.600 0.386 0.000 0.992 59 E CA 0.949 57.482 56.400 0.221 0.000 0.804 59 E CB -0.365 29.398 29.700 0.104 0.000 0.741 59 E HN 0.204 nan 8.360 nan 0.000 0.458 60 L N -0.476 120.968 121.223 0.368 0.000 2.109 60 L HA -0.095 4.245 4.340 0.000 0.000 0.207 60 L C 1.762 178.938 176.870 0.510 0.000 1.086 60 L CA 1.276 56.392 54.840 0.459 0.000 0.760 60 L CB -0.283 42.072 42.059 0.493 0.000 0.910 60 L HN 0.126 nan 8.230 nan 0.000 0.437 61 L N -1.355 120.151 121.223 0.472 0.000 2.044 61 L HA -0.152 4.188 4.340 0.000 0.000 0.205 61 L C 2.267 179.419 176.870 0.470 0.000 1.075 61 L CA 1.885 57.010 54.840 0.475 0.000 0.747 61 L CB -1.603 40.674 42.059 0.363 0.000 0.903 61 L HN 0.562 nan 8.230 nan 0.000 0.435 62 W N -0.846 120.622 121.300 0.280 0.000 2.363 62 W HA -0.254 4.407 4.660 0.000 0.000 0.296 62 W C 2.544 179.266 176.519 0.339 0.000 1.212 62 W CA 1.384 58.891 57.345 0.271 0.000 1.260 62 W CB -0.373 29.217 29.460 0.216 0.000 1.131 62 W HN 0.310 nan 8.180 nan 0.000 0.530 63 W N -0.281 121.330 121.300 0.519 0.000 2.595 63 W HA -0.174 4.486 4.660 0.000 0.000 0.257 63 W C 1.325 178.019 176.519 0.291 0.000 1.267 63 W CA 0.810 58.366 57.345 0.352 0.000 1.300 63 W CB -0.827 28.841 29.460 0.346 0.000 1.120 63 W HN 0.105 nan 8.180 nan 0.000 0.618 64 W N 1.722 122.996 121.300 -0.044 0.000 2.737 64 W HA 0.176 4.836 4.660 0.000 0.000 0.262 64 W C 2.286 178.682 176.519 -0.205 0.000 1.282 64 W CA 1.679 58.895 57.345 -0.214 0.000 1.386 64 W CB -0.871 28.556 29.460 -0.056 0.000 1.099 64 W HN -0.106 nan 8.180 nan 0.000 0.621 65 G N 1.245 110.003 108.800 -0.070 0.000 2.545 65 G HA2 -0.379 3.581 3.960 0.000 0.000 0.217 65 G HA3 -0.379 3.581 3.960 0.000 0.000 0.217 65 G C 1.441 176.259 174.900 -0.136 0.000 1.218 65 G CA 1.646 46.667 45.100 -0.133 0.000 0.787 65 G HN 0.197 nan 8.290 nan 0.000 0.571 66 M N 0.591 119.979 119.600 -0.353 0.000 2.324 66 M HA -0.122 4.358 4.480 0.000 0.000 0.255 66 M C 1.901 178.001 176.300 -0.333 0.000 1.088 66 M CA 1.375 56.440 55.300 -0.392 0.000 1.048 66 M CB -0.188 32.160 32.600 -0.421 0.000 1.383 66 M HN 0.194 nan 8.290 nan 0.000 0.418 67 R N -1.071 119.210 120.500 -0.365 0.000 2.552 67 R HA 0.197 4.537 4.340 0.000 0.000 0.314 67 R C 0.190 176.381 176.300 -0.181 0.000 1.041 67 R CA -0.081 55.846 56.100 -0.288 0.000 1.076 67 R CB 0.230 30.324 30.300 -0.343 0.000 1.290 67 R HN 0.252 nan 8.270 nan 0.000 0.563 68 Q N -0.539 119.187 119.800 -0.125 0.000 2.503 68 Q HA -0.168 4.172 4.340 0.000 0.000 0.267 68 Q C -0.829 175.080 176.000 -0.152 0.000 1.030 68 Q CA 0.772 56.589 55.803 0.024 0.000 1.041 68 Q CB -1.620 27.160 28.738 0.070 0.000 1.406 68 Q HN 0.542 nan 8.270 nan 0.000 0.524 69 A N 0.241 122.777 122.820 -0.474 0.000 2.488 69 A HA 0.463 4.783 4.320 0.000 0.000 0.249 69 A C 1.128 178.226 177.584 -0.809 0.000 1.083 69 A CA 0.411 51.919 52.037 -0.882 0.000 0.768 69 A CB 0.154 18.046 19.000 -1.847 0.000 1.017 69 A HN 0.625 nan 8.150 nan 0.000 0.496 70 T N -0.515 113.584 114.554 -0.758 0.000 2.887 70 T HA 0.180 4.530 4.350 0.000 0.000 0.371 70 T C 1.038 175.406 174.700 -0.553 0.000 1.126 70 T CA 0.626 62.292 62.100 -0.722 0.000 1.043 70 T CB 0.263 68.831 68.868 -0.500 0.000 1.362 70 T HN 1.350 nan 8.240 nan 0.000 0.525 71 V N -0.190 119.505 119.914 -0.365 0.000 3.572 71 V HA 0.150 4.270 4.120 0.000 0.000 0.260 71 V C 2.200 178.225 176.094 -0.116 0.000 1.324 71 V CA 0.337 62.514 62.300 -0.204 0.000 1.068 71 V CB -0.395 31.358 31.823 -0.118 0.000 0.837 71 V HN 0.759 nan 8.190 nan 0.000 0.450 72 Q N -0.051 119.666 119.800 -0.137 0.000 2.364 72 Q HA -0.132 4.208 4.340 0.000 0.000 0.207 72 Q C 1.825 177.806 176.000 -0.032 0.000 0.970 72 Q CA 1.401 57.160 55.803 -0.075 0.000 0.888 72 Q CB 0.018 28.700 28.738 -0.094 0.000 0.951 72 Q HN 0.723 nan 8.270 nan 0.000 0.469 73 Q N -0.470 119.291 119.800 -0.066 0.000 2.354 73 Q HA 0.081 4.421 4.340 0.000 0.000 0.203 73 Q C 1.952 178.119 176.000 0.279 0.000 0.933 73 Q CA 0.059 55.899 55.803 0.063 0.000 0.901 73 Q CB 0.384 29.094 28.738 -0.046 0.000 1.007 73 Q HN 0.234 nan 8.270 nan 0.000 0.495 74 L N 0.272 121.601 121.223 0.177 0.000 2.095 74 L HA -0.080 4.260 4.340 0.000 0.000 0.204 74 L C 2.186 179.205 176.870 0.249 0.000 1.080 74 L CA 0.990 56.042 54.840 0.354 0.000 0.759 74 L CB -0.395 41.799 42.059 0.225 0.000 0.914 74 L HN 0.085 nan 8.230 nan 0.000 0.439 75 V N 0.588 120.581 119.914 0.131 0.000 2.233 75 V HA -0.341 3.779 4.120 0.000 0.000 0.247 75 V C 2.340 178.494 176.094 0.100 0.000 1.050 75 V CA 2.160 64.514 62.300 0.091 0.000 1.010 75 V CB -0.504 31.344 31.823 0.041 0.000 0.637 75 V HN 0.434 nan 8.190 nan 0.000 0.444 76 D N -0.289 120.170 120.400 0.097 0.000 2.127 76 D HA -0.215 4.425 4.640 0.000 0.000 0.190 76 D C 1.739 178.116 176.300 0.129 0.000 1.000 76 D CA 1.600 55.656 54.000 0.093 0.000 0.839 76 D CB -0.385 40.470 40.800 0.092 0.000 0.955 76 D HN 0.367 nan 8.370 nan 0.000 0.446 77 L N 0.520 121.860 121.223 0.195 0.000 2.645 77 L HA 0.074 4.414 4.340 0.000 0.000 0.235 77 L C 1.383 178.429 176.870 0.294 0.000 1.150 77 L CA 0.128 55.098 54.840 0.216 0.000 0.911 77 L CB 0.140 42.322 42.059 0.204 0.000 1.077 77 L HN 0.021 nan 8.230 nan 0.000 0.438 78 L N -2.078 119.281 121.223 0.226 0.000 2.693 78 L HA 0.049 4.389 4.340 0.000 0.000 0.235 78 L C 1.285 178.280 176.870 0.208 0.000 1.127 78 L CA 0.040 54.989 54.840 0.182 0.000 0.914 78 L CB 0.169 42.304 42.059 0.126 0.000 1.193 78 L HN 0.436 nan 8.230 nan 0.000 0.502 79 C N -1.367 118.032 119.300 0.165 0.000 2.341 79 C HA 0.090 4.550 4.460 0.000 0.000 0.372 79 C C 2.310 177.429 174.990 0.216 0.000 1.430 79 C CA -0.336 58.785 59.018 0.173 0.000 2.316 79 C CB -0.245 27.454 27.740 -0.067 0.000 2.416 79 C HN 0.347 nan 8.230 nan 0.000 0.583 80 R N 1.128 121.698 120.500 0.116 0.000 2.395 80 R HA 0.048 4.388 4.340 0.000 0.000 0.202 80 R C 1.050 177.354 176.300 0.006 0.000 1.088 80 R CA 0.490 56.636 56.100 0.077 0.000 1.090 80 R CB -0.149 30.195 30.300 0.073 0.000 0.876 80 R HN 0.448 nan 8.270 nan 0.000 0.477 81 L N -0.526 120.721 121.223 0.040 0.000 3.360 81 L HA 0.123 4.463 4.340 0.000 0.000 0.303 81 L C -0.275 176.591 176.870 -0.007 0.000 1.218 81 L CA 0.632 55.439 54.840 -0.055 0.000 1.059 81 L CB 0.267 42.301 42.059 -0.042 0.000 1.468 81 L HN 0.203 nan 8.230 nan 0.000 0.614 82 E N 0.077 120.330 120.200 0.087 0.000 3.286 82 E HA -0.244 4.106 4.350 0.000 0.000 0.292 82 E C 0.489 176.903 176.600 -0.309 0.000 0.928 82 E CA 0.425 56.721 56.400 -0.173 0.000 0.982 82 E CB -1.387 28.178 29.700 -0.224 0.000 1.500 82 E HN 0.330 nan 8.360 nan 0.000 0.441 83 L N 1.651 122.867 121.223 -0.011 0.000 2.865 83 L HA 0.129 4.469 4.340 0.000 0.000 0.233 83 L C 0.796 177.756 176.870 0.150 0.000 1.320 83 L CA -0.471 54.362 54.840 -0.011 0.000 1.225 83 L CB -0.034 42.002 42.059 -0.039 0.000 1.542 83 L HN 0.124 nan 8.230 nan 0.000 0.432 84 Y N -0.329 119.965 120.300 -0.010 0.000 2.224 84 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 84 Y C 2.268 178.164 175.900 -0.006 0.000 1.146 84 Y CA 0.540 58.638 58.100 -0.003 0.000 1.182 84 Y CB -0.767 37.695 38.460 0.003 0.000 0.983 84 Y HN 0.368 nan 8.280 nan 0.000 0.524 85 R N 0.229 120.802 120.500 0.122 0.000 2.198 85 R HA -0.246 4.094 4.340 0.000 0.000 0.258 85 R C 2.249 178.575 176.300 0.043 0.000 1.173 85 R CA 1.524 57.658 56.100 0.057 0.000 0.991 85 R CB -0.715 29.590 30.300 0.008 0.000 0.879 85 R HN 0.389 nan 8.270 nan 0.000 0.460 86 A N 1.127 123.969 122.820 0.036 0.000 1.884 86 A HA 0.245 4.565 4.320 0.000 0.000 0.212 86 A C 2.359 179.959 177.584 0.026 0.000 1.265 86 A CA 0.623 52.665 52.037 0.008 0.000 0.626 86 A CB -0.680 18.296 19.000 -0.040 0.000 0.943 86 A HN 0.286 nan 8.150 nan 0.000 0.466 87 A N -0.080 122.768 122.820 0.047 0.000 2.148 87 A HA -0.266 4.054 4.320 0.000 0.000 0.222 87 A C 1.927 179.538 177.584 0.046 0.000 1.161 87 A CA 1.833 53.898 52.037 0.047 0.000 0.662 87 A CB -0.780 18.251 19.000 0.052 0.000 0.799 87 A HN 0.704 nan 8.150 nan 0.000 0.466 88 Q N -0.362 119.471 119.800 0.055 0.000 2.234 88 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 88 Q C 2.024 178.058 176.000 0.056 0.000 0.980 88 Q CA 1.762 57.598 55.803 0.055 0.000 0.869 88 Q CB -0.553 28.222 28.738 0.062 0.000 0.912 88 Q HN 1.002 nan 8.270 nan 0.000 0.436 89 I N -1.665 118.932 120.570 0.046 0.000 2.494 89 I HA 0.014 4.184 4.170 0.000 0.000 0.250 89 I C 1.983 178.127 176.117 0.045 0.000 1.112 89 I CA 0.642 61.968 61.300 0.044 0.000 1.438 89 I CB -0.422 37.587 38.000 0.015 0.000 1.111 89 I HN 0.102 nan 8.210 nan 0.000 0.431 90 I N -0.455 120.134 120.570 0.031 0.000 3.752 90 I HA 0.113 4.283 4.170 0.000 0.000 0.313 90 I C 0.901 177.085 176.117 0.111 0.000 1.304 90 I CA 0.308 61.639 61.300 0.051 0.000 1.171 90 I CB 0.225 38.233 38.000 0.013 0.000 1.038 90 I HN 0.180 nan 8.210 nan 0.000 0.427 91 L N 0.639 121.925 121.223 0.104 0.000 2.781 91 L HA 0.266 4.606 4.340 0.000 0.000 0.245 91 L C 1.216 178.164 176.870 0.130 0.000 1.118 91 L CA 0.498 55.398 54.840 0.100 0.000 0.918 91 L CB -0.801 41.290 42.059 0.053 0.000 1.246 91 L HN 0.365 nan 8.230 nan 0.000 0.526 92 N N -0.412 118.384 118.700 0.160 0.000 2.542 92 N HA -0.093 4.647 4.740 0.000 0.000 0.234 92 N C 0.801 176.530 175.510 0.366 0.000 1.257 92 N CA 0.265 53.437 53.050 0.204 0.000 0.883 92 N CB 0.304 38.900 38.487 0.182 0.000 1.197 92 N HN 0.543 nan 8.380 nan 0.000 0.488 93 W N 0.326 121.645 121.300 0.032 0.000 5.194 93 W HA 0.015 4.675 4.660 0.000 0.000 0.160 93 W C -0.335 176.191 176.519 0.011 0.000 1.096 93 W CA 0.009 57.371 57.345 0.028 0.000 1.802 93 W CB 0.416 29.869 29.460 -0.012 0.000 0.525 93 W HN -0.253 nan 8.180 nan 0.000 1.087 94 K N 0.000 120.444 120.400 0.074 0.000 2.780 94 K HA 0.000 4.320 4.320 0.000 0.000 0.191 94 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 94 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 94 K HN 0.000 nan 8.250 nan 0.000 0.543