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 3br8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLQYRIIVDG RVQGVGFRYF VQMEADKRKL AGWVKNRDDG RVEILAEGPE DATA SEQUENCE NALQSFVEAV KNGSPFSKVT DISVTESRSL EGHHRFSIVY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.059 0.000 1.302 2 L N 0.954 122.124 121.223 -0.088 0.000 2.434 2 L HA 0.559 4.899 4.340 -0.001 0.000 0.260 2 L C -1.119 175.676 176.870 -0.125 0.000 0.983 2 L CA 0.024 54.807 54.840 -0.093 0.000 0.820 2 L CB 2.229 44.204 42.059 -0.140 0.000 1.361 2 L HN 0.483 nan 8.230 nan 0.000 0.410 3 Q N 2.415 122.189 119.800 -0.043 0.000 2.322 3 Q HA 0.414 4.753 4.340 -0.001 0.000 0.265 3 Q C -1.879 174.202 176.000 0.135 0.000 0.985 3 Q CA -0.481 55.314 55.803 -0.014 0.000 0.849 3 Q CB 1.259 30.009 28.738 0.021 0.000 1.274 3 Q HN 0.676 nan 8.270 nan 0.000 0.449 4 Y N 2.558 122.843 120.300 -0.026 0.000 2.360 4 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 4 Y C 0.061 175.936 175.900 -0.043 0.000 1.039 4 Y CA -1.231 56.863 58.100 -0.010 0.000 1.109 4 Y CB 1.665 40.146 38.460 0.036 0.000 1.201 4 Y HN 0.386 nan 8.280 nan 0.000 0.458 5 R N 4.405 124.970 120.500 0.109 0.000 2.215 5 R HA 0.480 4.819 4.340 -0.001 0.000 0.336 5 R C -1.272 175.039 176.300 0.019 0.000 0.996 5 R CA -0.401 55.711 56.100 0.019 0.000 0.847 5 R CB 0.965 31.269 30.300 0.006 0.000 1.127 5 R HN 0.569 nan 8.270 nan 0.000 0.465 6 I N 4.752 125.343 120.570 0.035 0.000 2.406 6 I HA 0.404 4.573 4.170 -0.001 0.000 0.290 6 I C -0.183 175.954 176.117 0.034 0.000 0.999 6 I CA -0.650 60.672 61.300 0.036 0.000 1.124 6 I CB 1.808 39.861 38.000 0.090 0.000 1.289 6 I HN 0.409 nan 8.210 nan 0.000 0.441 7 I N 6.591 127.170 120.570 0.016 0.000 2.406 7 I HA 0.417 4.586 4.170 -0.001 0.000 0.290 7 I C -0.624 175.495 176.117 0.002 0.000 0.999 7 I CA -0.872 60.438 61.300 0.017 0.000 1.124 7 I CB 1.924 39.929 38.000 0.010 0.000 1.289 7 I HN 0.182 nan 8.210 nan 0.000 0.441 8 V N 4.637 124.548 119.914 -0.005 0.000 2.513 8 V HA 0.470 4.589 4.120 -0.001 0.000 0.299 8 V C -0.537 175.499 176.094 -0.097 0.000 1.035 8 V CA -0.458 61.814 62.300 -0.047 0.000 0.889 8 V CB 1.945 33.734 31.823 -0.057 0.000 0.988 8 V HN 0.635 nan 8.190 nan 0.000 0.440 9 D N 1.275 121.620 120.400 -0.092 0.000 2.477 9 D HA 0.845 5.484 4.640 -0.001 0.000 0.234 9 D C 0.219 176.455 176.300 -0.108 0.000 1.048 9 D CA 0.925 54.868 54.000 -0.095 0.000 0.959 9 D CB 2.347 43.115 40.800 -0.054 0.000 1.408 9 D HN 0.912 nan 8.370 nan 0.000 0.496 10 G N 0.947 109.689 108.800 -0.097 0.000 2.236 10 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.231 10 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.231 10 G C -1.116 173.735 174.900 -0.083 0.000 1.334 10 G CA -0.722 44.329 45.100 -0.080 0.000 1.137 10 G HN 0.532 nan 8.290 nan 0.000 0.482 11 R N 0.839 121.299 120.500 -0.067 0.000 2.593 11 R HA 0.454 4.793 4.340 -0.001 0.000 0.282 11 R C 0.817 177.063 176.300 -0.090 0.000 1.300 11 R CA 0.506 56.577 56.100 -0.048 0.000 1.221 11 R CB -0.077 30.223 30.300 0.000 0.000 1.157 11 R HN 1.130 nan 8.270 nan 0.000 0.555 12 V N -0.179 119.635 119.914 -0.167 0.000 3.276 12 V HA 0.311 4.430 4.120 -0.001 0.000 0.319 12 V C -0.108 175.867 176.094 -0.198 0.000 1.476 12 V CA -0.412 61.664 62.300 -0.373 0.000 1.097 12 V CB 0.277 31.638 31.823 -0.769 0.000 0.988 12 V HN 0.459 nan 8.190 nan 0.000 0.473 13 Q N 0.457 120.228 119.800 -0.049 0.000 2.413 13 Q HA 0.657 4.996 4.340 -0.001 0.000 0.276 13 Q C 0.813 176.851 176.000 0.064 0.000 1.099 13 Q CA -0.542 55.279 55.803 0.031 0.000 0.814 13 Q CB 1.995 30.745 28.738 0.019 0.000 1.379 13 Q HN 0.640 nan 8.270 nan 0.000 0.436 14 G N 0.299 109.154 108.800 0.092 0.000 2.179 14 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.257 14 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.257 14 G C 0.307 175.268 174.900 0.101 0.000 1.010 14 G CA 0.733 45.883 45.100 0.083 0.000 0.736 14 G HN 0.762 nan 8.290 nan 0.000 0.513 15 V N -4.112 115.898 119.914 0.160 0.000 3.111 15 V HA 0.693 4.813 4.120 -0.001 0.000 0.343 15 V C 1.553 177.798 176.094 0.251 0.000 1.417 15 V CA 0.634 63.059 62.300 0.209 0.000 1.142 15 V CB 0.056 32.020 31.823 0.235 0.000 1.114 15 V HN 2.077 nan 8.190 nan 0.000 0.520 16 G N 0.591 109.533 108.800 0.238 0.000 2.225 16 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.267 16 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.267 16 G C 0.313 175.432 174.900 0.365 0.000 1.024 16 G CA 0.877 46.140 45.100 0.271 0.000 0.784 16 G HN 0.650 nan 8.290 nan 0.000 0.507 17 F N 0.226 120.306 119.950 0.216 0.000 2.163 17 F HA 0.088 4.614 4.527 -0.001 0.000 0.297 17 F C 2.796 178.761 175.800 0.275 0.000 1.094 17 F CA 1.930 60.076 58.000 0.243 0.000 1.290 17 F CB -0.052 39.046 39.000 0.164 0.000 1.017 17 F HN 0.229 nan 8.300 nan 0.000 0.483 18 R N -1.185 119.558 120.500 0.404 0.000 2.073 18 R HA -0.238 4.102 4.340 -0.001 0.000 0.234 18 R C 2.147 178.595 176.300 0.246 0.000 1.134 18 R CA 1.956 58.238 56.100 0.303 0.000 0.952 18 R CB -1.071 29.370 30.300 0.234 0.000 0.850 18 R HN 0.432 nan 8.270 nan 0.000 0.433 19 Y N 0.881 121.277 120.300 0.159 0.000 2.128 19 Y HA -0.311 4.238 4.550 -0.001 0.000 0.284 19 Y C 2.057 178.009 175.900 0.086 0.000 1.154 19 Y CA 1.652 59.827 58.100 0.124 0.000 1.149 19 Y CB -0.514 38.022 38.460 0.126 0.000 0.976 19 Y HN 0.041 nan 8.280 nan 0.000 0.505 20 F N 0.189 120.049 119.950 -0.149 0.000 2.095 20 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 20 F C 2.110 177.698 175.800 -0.354 0.000 1.104 20 F CA 2.016 59.817 58.000 -0.333 0.000 1.232 20 F CB -0.992 37.831 39.000 -0.296 0.000 0.987 20 F HN -0.060 nan 8.300 nan 0.000 0.475 21 V N 0.776 120.406 119.914 -0.474 0.000 2.343 21 V HA -0.341 3.778 4.120 -0.001 0.000 0.247 21 V C 2.504 178.375 176.094 -0.371 0.000 1.051 21 V CA 2.306 64.344 62.300 -0.437 0.000 1.036 21 V CB -0.925 30.874 31.823 -0.038 0.000 0.654 21 V HN 0.523 nan 8.190 nan 0.000 0.451 22 Q N -0.955 118.719 119.800 -0.209 0.000 2.084 22 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 22 Q C 2.310 178.093 176.000 -0.362 0.000 0.978 22 Q CA 1.644 57.336 55.803 -0.184 0.000 0.844 22 Q CB -0.050 28.741 28.738 0.088 0.000 0.898 22 Q HN 0.442 nan 8.270 nan 0.000 0.426 23 M N 0.483 119.798 119.600 -0.476 0.000 2.117 23 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 23 M C 1.867 177.928 176.300 -0.397 0.000 1.065 23 M CA 1.346 56.382 55.300 -0.440 0.000 1.114 23 M CB -0.923 31.355 32.600 -0.537 0.000 1.361 23 M HN 0.184 nan 8.290 nan 0.000 0.408 24 E N 0.311 120.204 120.200 -0.512 0.000 2.072 24 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 24 E C 2.152 178.580 176.600 -0.287 0.000 0.985 24 E CA 1.433 57.609 56.400 -0.373 0.000 0.801 24 E CB -0.297 29.114 29.700 -0.483 0.000 0.750 24 E HN 0.469 nan 8.360 nan 0.000 0.452 25 A N 1.739 124.268 122.820 -0.484 0.000 1.902 25 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 25 A C 1.862 179.126 177.584 -0.533 0.000 1.181 25 A CA 1.823 53.340 52.037 -0.866 0.000 0.623 25 A CB -0.387 17.535 19.000 -1.796 0.000 0.818 25 A HN 0.079 nan 8.150 nan 0.000 0.443 26 D N -0.490 119.682 120.400 -0.381 0.000 2.117 26 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 26 D C 1.904 178.097 176.300 -0.177 0.000 0.982 26 D CA 1.535 55.410 54.000 -0.208 0.000 0.828 26 D CB -0.287 40.433 40.800 -0.133 0.000 0.967 26 D HN 0.616 nan 8.370 nan 0.000 0.464 27 K N 0.905 121.194 120.400 -0.185 0.000 2.074 27 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 27 K C 1.564 178.084 176.600 -0.135 0.000 1.048 27 K CA 1.191 57.395 56.287 -0.138 0.000 0.926 27 K CB 0.088 32.508 32.500 -0.133 0.000 0.713 27 K HN 0.015 nan 8.250 nan 0.000 0.444 28 R N 0.506 120.899 120.500 -0.178 0.000 2.334 28 R HA 0.105 4.444 4.340 -0.001 0.000 0.220 28 R C -0.214 175.971 176.300 -0.190 0.000 0.917 28 R CA 0.135 56.132 56.100 -0.170 0.000 1.073 28 R CB 0.163 30.358 30.300 -0.174 0.000 1.056 28 R HN 0.179 nan 8.270 nan 0.000 0.506 29 K N 0.939 121.230 120.400 -0.181 0.000 3.096 29 K HA -0.181 4.138 4.320 -0.001 0.000 0.266 29 K C -0.679 175.823 176.600 -0.163 0.000 1.043 29 K CA 0.510 56.710 56.287 -0.144 0.000 0.758 29 K CB -1.598 30.840 32.500 -0.104 0.000 1.260 29 K HN 0.261 nan 8.250 nan 0.000 0.481 30 L N 0.355 121.428 121.223 -0.250 0.000 2.343 30 L HA 0.626 4.965 4.340 -0.001 0.000 0.275 30 L C 0.620 177.451 176.870 -0.065 0.000 1.056 30 L CA -0.712 53.975 54.840 -0.256 0.000 0.804 30 L CB 1.529 43.255 42.059 -0.554 0.000 1.203 30 L HN 0.215 nan 8.230 nan 0.000 0.440 31 A N 1.296 124.134 122.820 0.030 0.000 2.337 31 A HA 0.963 5.282 4.320 -0.001 0.000 0.331 31 A C 0.193 177.843 177.584 0.112 0.000 1.137 31 A CA 0.281 52.412 52.037 0.156 0.000 0.807 31 A CB 1.557 20.659 19.000 0.171 0.000 1.250 31 A HN 0.914 nan 8.150 nan 0.000 0.468 32 G N -0.701 108.071 108.800 -0.048 0.000 2.292 32 G HA2 0.387 4.347 3.960 -0.001 0.000 0.194 32 G HA3 0.387 4.347 3.960 -0.001 0.000 0.194 32 G C -1.003 173.444 174.900 -0.755 0.000 1.329 32 G CA 0.343 45.173 45.100 -0.450 0.000 1.100 32 G HN 2.373 nan 8.290 nan 0.000 0.470 33 W N -1.655 118.987 121.300 -1.097 0.000 2.989 33 W HA 0.792 5.451 4.660 -0.002 0.000 0.344 33 W C -1.665 174.478 176.519 -0.626 0.000 1.233 33 W CA -0.900 55.772 57.345 -1.122 0.000 1.187 33 W CB 1.096 30.227 29.460 -0.547 0.000 1.443 33 W HN 1.137 nan 8.180 nan 0.000 0.573 34 V N 2.099 121.989 119.914 -0.040 0.000 2.789 34 V HA 0.797 4.916 4.120 -0.001 0.000 0.311 34 V C -1.184 175.035 176.094 0.208 0.000 1.073 34 V CA -1.105 61.323 62.300 0.214 0.000 0.921 34 V CB 1.728 33.772 31.823 0.368 0.000 1.009 34 V HN 0.758 nan 8.190 nan 0.000 0.426 35 K N 4.257 124.781 120.400 0.206 0.000 2.543 35 K HA 0.483 4.802 4.320 -0.001 0.000 0.255 35 K C -1.286 175.368 176.600 0.089 0.000 0.934 35 K CA -0.707 55.639 56.287 0.098 0.000 0.810 35 K CB 1.634 34.213 32.500 0.133 0.000 1.315 35 K HN 0.710 nan 8.250 nan 0.000 0.433 36 N N 2.952 121.677 118.700 0.042 0.000 2.497 36 N HA 0.188 4.927 4.740 -0.001 0.000 0.271 36 N C -0.669 174.873 175.510 0.052 0.000 1.142 36 N CA -0.215 52.868 53.050 0.055 0.000 0.965 36 N CB 0.691 39.213 38.487 0.058 0.000 1.077 36 N HN 0.387 nan 8.380 nan 0.000 0.462 37 R N 1.054 121.582 120.500 0.047 0.000 2.500 37 R HA 0.110 4.449 4.340 -0.001 0.000 0.277 37 R C 0.622 176.942 176.300 0.034 0.000 1.026 37 R CA -0.516 55.609 56.100 0.042 0.000 1.058 37 R CB 0.397 30.720 30.300 0.038 0.000 1.078 37 R HN 0.628 nan 8.270 nan 0.000 0.509 38 D N -0.290 120.130 120.400 0.033 0.000 2.378 38 D HA -0.121 4.519 4.640 -0.001 0.000 0.227 38 D C 0.273 176.584 176.300 0.020 0.000 1.012 38 D CA 0.399 54.416 54.000 0.029 0.000 0.905 38 D CB -0.104 40.713 40.800 0.029 0.000 0.895 38 D HN 0.528 nan 8.370 nan 0.000 0.532 39 D N -1.823 118.586 120.400 0.016 0.000 2.368 39 D HA 0.256 4.895 4.640 -0.001 0.000 0.218 39 D C 1.644 177.943 176.300 -0.000 0.000 1.112 39 D CA 0.152 54.157 54.000 0.008 0.000 0.834 39 D CB 0.168 40.972 40.800 0.008 0.000 0.953 39 D HN 0.213 nan 8.370 nan 0.000 0.505 40 G N 0.022 108.822 108.800 -0.000 0.000 2.234 40 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.235 40 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.235 40 G C 0.464 175.343 174.900 -0.035 0.000 0.997 40 G CA -0.199 44.892 45.100 -0.015 0.000 0.623 40 G HN 0.429 nan 8.290 nan 0.000 0.514 41 R N -0.343 120.142 120.500 -0.025 0.000 2.583 41 R HA 0.620 4.959 4.340 -0.001 0.000 0.268 41 R C -0.328 175.958 176.300 -0.022 0.000 1.101 41 R CA -0.274 55.803 56.100 -0.038 0.000 1.180 41 R CB 1.365 31.654 30.300 -0.018 0.000 1.128 41 R HN 0.099 nan 8.270 nan 0.000 0.568 42 V N 1.471 121.367 119.914 -0.030 0.000 2.487 42 V HA 0.166 4.285 4.120 -0.001 0.000 0.298 42 V C -0.250 175.888 176.094 0.072 0.000 1.028 42 V CA -0.748 61.570 62.300 0.031 0.000 0.860 42 V CB 1.486 33.321 31.823 0.021 0.000 0.991 42 V HN 0.810 nan 8.190 nan 0.000 0.427 43 E N 5.874 126.139 120.200 0.108 0.000 2.191 43 E HA 0.745 5.095 4.350 -0.001 0.000 0.278 43 E C -1.306 175.358 176.600 0.107 0.000 0.972 43 E CA -0.667 55.797 56.400 0.108 0.000 0.804 43 E CB 2.004 31.789 29.700 0.142 0.000 1.110 43 E HN 0.605 nan 8.360 nan 0.000 0.394 44 I N 3.869 124.464 120.570 0.042 0.000 2.512 44 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 44 I C -0.963 175.046 176.117 -0.180 0.000 1.069 44 I CA -1.053 60.261 61.300 0.022 0.000 1.056 44 I CB 1.880 40.024 38.000 0.240 0.000 1.229 44 I HN 0.547 nan 8.210 nan 0.000 0.429 45 L N 6.412 127.268 121.223 -0.611 0.000 2.287 45 L HA 0.843 5.183 4.340 -0.001 0.000 0.287 45 L C -0.650 175.996 176.870 -0.374 0.000 1.022 45 L CA -0.115 54.303 54.840 -0.703 0.000 0.814 45 L CB 1.312 42.381 42.059 -1.650 0.000 1.217 45 L HN 0.789 nan 8.230 nan 0.000 0.420 46 A N 5.082 127.820 122.820 -0.136 0.000 2.374 46 A HA 0.667 4.986 4.320 -0.001 0.000 0.305 46 A C -0.970 176.529 177.584 -0.141 0.000 1.053 46 A CA -0.601 51.379 52.037 -0.096 0.000 0.726 46 A CB 1.636 20.544 19.000 -0.153 0.000 1.229 46 A HN 0.772 nan 8.150 nan 0.000 0.431 47 E N 1.631 121.750 120.200 -0.134 0.000 2.248 47 E HA 0.677 5.026 4.350 -0.001 0.000 0.267 47 E C -0.058 176.461 176.600 -0.135 0.000 0.877 47 E CA -0.179 56.154 56.400 -0.113 0.000 0.759 47 E CB 2.005 31.695 29.700 -0.016 0.000 1.182 47 E HN 1.413 nan 8.360 nan 0.000 0.418 48 G N 3.018 111.723 108.800 -0.158 0.000 2.323 48 G HA2 0.203 4.163 3.960 -0.001 0.000 0.291 48 G HA3 0.203 4.163 3.960 -0.001 0.000 0.291 48 G C -3.091 171.719 174.900 -0.150 0.000 1.278 48 G CA -0.924 44.090 45.100 -0.144 0.000 0.860 48 G HN 0.405 nan 8.290 nan 0.000 0.504 49 P HA 0.337 nan 4.420 nan 0.000 0.272 49 P C 0.298 177.522 177.300 -0.126 0.000 1.223 49 P CA -0.056 62.981 63.100 -0.104 0.000 0.784 49 P CB 0.974 32.628 31.700 -0.077 0.000 0.923 50 E N 1.597 121.737 120.200 -0.100 0.000 2.118 50 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 50 E C 1.603 178.171 176.600 -0.053 0.000 0.992 50 E CA 1.772 58.118 56.400 -0.090 0.000 0.804 50 E CB -0.604 29.072 29.700 -0.039 0.000 0.741 50 E HN 0.555 nan 8.360 nan 0.000 0.458 51 N N 0.823 119.500 118.700 -0.039 0.000 2.120 51 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 51 N C 1.657 177.154 175.510 -0.021 0.000 1.024 51 N CA 1.680 54.719 53.050 -0.019 0.000 0.852 51 N CB -0.771 37.706 38.487 -0.018 0.000 1.003 51 N HN 0.168 nan 8.380 nan 0.000 0.424 52 A N 1.069 123.857 122.820 -0.053 0.000 1.902 52 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 52 A C 2.439 179.997 177.584 -0.044 0.000 1.181 52 A CA 1.070 53.067 52.037 -0.067 0.000 0.623 52 A CB -0.893 18.035 19.000 -0.119 0.000 0.818 52 A HN 0.295 nan 8.150 nan 0.000 0.443 53 L N -0.988 120.175 121.223 -0.099 0.000 2.056 53 L HA -0.235 4.104 4.340 -0.001 0.000 0.207 53 L C 2.939 179.906 176.870 0.162 0.000 1.078 53 L CA 1.860 56.649 54.840 -0.084 0.000 0.749 53 L CB -0.481 41.280 42.059 -0.497 0.000 0.901 53 L HN 0.606 nan 8.230 nan 0.000 0.433 54 Q N -0.015 119.863 119.800 0.129 0.000 2.050 54 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 54 Q C 2.345 178.423 176.000 0.130 0.000 0.980 54 Q CA 2.269 58.178 55.803 0.178 0.000 0.840 54 Q CB 0.011 28.819 28.738 0.116 0.000 0.898 54 Q HN 0.574 nan 8.270 nan 0.000 0.424 55 S N -0.232 115.524 115.700 0.092 0.000 2.402 55 S HA -0.166 4.303 4.470 -0.001 0.000 0.229 55 S C 1.745 176.403 174.600 0.097 0.000 1.021 55 S CA 0.894 59.136 58.200 0.069 0.000 0.974 55 S CB -0.752 62.471 63.200 0.038 0.000 0.800 55 S HN 0.519 nan 8.310 nan 0.000 0.484 56 F N 2.940 122.864 119.950 -0.045 0.000 2.095 56 F HA -0.068 4.459 4.527 0.000 0.000 0.298 56 F C 2.226 178.013 175.800 -0.022 0.000 1.104 56 F CA 1.284 59.238 58.000 -0.077 0.000 1.232 56 F CB -0.709 38.225 39.000 -0.109 0.000 0.987 56 F HN 0.067 nan 8.300 nan 0.000 0.475 57 V N 0.628 120.557 119.914 0.025 0.000 2.332 57 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 57 V C 2.471 178.511 176.094 -0.089 0.000 1.055 57 V CA 2.208 64.465 62.300 -0.072 0.000 1.038 57 V CB -0.667 31.201 31.823 0.076 0.000 0.651 57 V HN 0.303 nan 8.190 nan 0.000 0.450 58 E N 0.221 120.404 120.200 -0.028 0.000 2.110 58 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 58 E C 2.357 178.940 176.600 -0.027 0.000 0.988 58 E CA 1.486 57.875 56.400 -0.018 0.000 0.804 58 E CB -0.591 29.112 29.700 0.005 0.000 0.745 58 E HN 0.585 nan 8.360 nan 0.000 0.458 59 A N 1.018 123.806 122.820 -0.054 0.000 1.902 59 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 59 A C 2.623 180.222 177.584 0.026 0.000 1.181 59 A CA 1.383 53.410 52.037 -0.017 0.000 0.623 59 A CB -0.693 18.265 19.000 -0.070 0.000 0.818 59 A HN 0.136 nan 8.150 nan 0.000 0.443 60 V N 0.288 120.094 119.914 -0.181 0.000 2.332 60 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 60 V C 2.422 178.583 176.094 0.113 0.000 1.055 60 V CA 2.423 64.667 62.300 -0.093 0.000 1.038 60 V CB -0.712 30.903 31.823 -0.346 0.000 0.651 60 V HN 0.567 nan 8.190 nan 0.000 0.450 61 K N 0.165 120.590 120.400 0.043 0.000 2.152 61 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 61 K C 1.934 178.566 176.600 0.054 0.000 1.048 61 K CA 1.534 57.856 56.287 0.059 0.000 0.933 61 K CB -0.291 32.219 32.500 0.017 0.000 0.721 61 K HN 0.472 nan 8.250 nan 0.000 0.447 62 N N 0.174 118.892 118.700 0.031 0.000 2.309 62 N HA -0.053 4.686 4.740 -0.001 0.000 0.182 62 N C 1.015 176.427 175.510 -0.164 0.000 1.018 62 N CA 1.183 54.209 53.050 -0.040 0.000 0.876 62 N CB -0.094 38.376 38.487 -0.028 0.000 0.972 62 N HN 0.314 nan 8.380 nan 0.000 0.434 63 G N 0.101 108.757 108.800 -0.240 0.000 2.796 63 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.226 63 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.226 63 G C -0.189 173.957 174.900 -1.256 0.000 1.381 63 G CA 0.023 44.843 45.100 -0.466 0.000 0.867 63 G HN 0.512 nan 8.290 nan 0.000 0.552 64 S N -0.117 115.111 115.700 -0.786 0.000 2.713 64 S HA 0.781 5.250 4.470 -0.001 0.000 0.283 64 S C -2.582 171.876 174.600 -0.237 0.000 1.161 64 S CA -1.023 56.843 58.200 -0.556 0.000 0.999 64 S CB 1.919 65.041 63.200 -0.130 0.000 1.039 64 S HN 0.675 nan 8.310 nan 0.000 0.548 65 P HA 0.209 nan 4.420 nan 0.000 0.264 65 P C -0.266 176.986 177.300 -0.079 0.000 1.183 65 P CA 0.307 63.254 63.100 -0.254 0.000 0.763 65 P CB -0.378 31.195 31.700 -0.212 0.000 0.807 66 F N -0.872 119.072 119.950 -0.009 0.000 2.748 66 F HA -0.290 4.236 4.527 -0.001 0.000 0.370 66 F C 1.039 176.850 175.800 0.018 0.000 0.620 66 F CA 1.034 59.037 58.000 0.006 0.000 1.233 66 F CB -2.196 36.811 39.000 0.013 0.000 1.708 66 F HN 0.325 nan 8.300 nan 0.000 0.298 67 S N 0.820 116.603 115.700 0.138 0.000 2.603 67 S HA 0.520 4.989 4.470 -0.001 0.000 0.268 67 S C -0.259 174.380 174.600 0.065 0.000 1.317 67 S CA -0.468 57.811 58.200 0.132 0.000 1.012 67 S CB 2.191 65.552 63.200 0.269 0.000 0.926 67 S HN 0.356 nan 8.310 nan 0.000 0.539 68 K N 1.998 122.420 120.400 0.036 0.000 2.613 68 K HA 0.420 4.739 4.320 -0.001 0.000 0.248 68 K C -1.755 174.837 176.600 -0.014 0.000 0.959 68 K CA -0.671 55.624 56.287 0.013 0.000 0.855 68 K CB 1.566 34.071 32.500 0.008 0.000 1.143 68 K HN 0.595 nan 8.250 nan 0.000 0.437 69 V N 4.330 124.248 119.914 0.008 0.000 2.427 69 V HA 0.051 4.170 4.120 -0.001 0.000 0.268 69 V C 1.354 177.438 176.094 -0.015 0.000 1.046 69 V CA 0.194 62.487 62.300 -0.011 0.000 0.970 69 V CB 0.814 32.669 31.823 0.053 0.000 1.001 69 V HN 0.999 nan 8.190 nan 0.000 0.476 70 T N 0.183 114.718 114.554 -0.032 0.000 3.015 70 T HA 0.175 4.524 4.350 -0.001 0.000 0.250 70 T C 0.249 174.936 174.700 -0.022 0.000 1.057 70 T CA 0.249 62.335 62.100 -0.024 0.000 1.066 70 T CB 0.284 69.137 68.868 -0.025 0.000 0.959 70 T HN 0.586 nan 8.240 nan 0.000 0.488 71 D N -0.632 119.751 120.400 -0.028 0.000 2.837 71 D HA 0.558 5.198 4.640 -0.001 0.000 0.220 71 D C -1.728 174.557 176.300 -0.024 0.000 1.236 71 D CA -0.640 53.345 54.000 -0.024 0.000 0.838 71 D CB 1.829 42.614 40.800 -0.025 0.000 1.647 71 D HN 0.227 nan 8.370 nan 0.000 0.486 72 I N 2.474 123.032 120.570 -0.021 0.000 2.478 72 I HA 0.320 4.489 4.170 -0.001 0.000 0.287 72 I C -0.521 175.576 176.117 -0.032 0.000 1.042 72 I CA -0.726 60.562 61.300 -0.021 0.000 1.067 72 I CB 1.877 39.868 38.000 -0.016 0.000 1.233 72 I HN 0.419 nan 8.210 nan 0.000 0.431 73 S N 6.116 121.797 115.700 -0.032 0.000 2.475 73 S HA 0.821 5.290 4.470 -0.001 0.000 0.298 73 S C -0.749 173.814 174.600 -0.062 0.000 1.119 73 S CA -0.581 57.593 58.200 -0.043 0.000 1.085 73 S CB 2.053 65.235 63.200 -0.030 0.000 1.028 73 S HN 0.292 nan 8.310 nan 0.000 0.489 74 V N 2.700 122.553 119.914 -0.102 0.000 2.638 74 V HA 0.720 4.839 4.120 -0.001 0.000 0.306 74 V C 0.093 176.091 176.094 -0.160 0.000 1.052 74 V CA -0.548 61.649 62.300 -0.171 0.000 0.885 74 V CB 1.713 33.338 31.823 -0.330 0.000 0.999 74 V HN 1.166 nan 8.190 nan 0.000 0.424 75 T N 0.897 115.382 114.554 -0.114 0.000 2.908 75 T HA 0.868 5.217 4.350 -0.001 0.000 0.290 75 T C -0.783 173.903 174.700 -0.023 0.000 1.034 75 T CA -0.771 61.288 62.100 -0.068 0.000 1.010 75 T CB 2.374 71.230 68.868 -0.019 0.000 1.068 75 T HN 0.878 nan 8.240 nan 0.000 0.481 76 E N 0.353 120.568 120.200 0.026 0.000 2.336 76 E HA 0.709 5.058 4.350 -0.001 0.000 0.267 76 E C -1.168 175.496 176.600 0.105 0.000 0.906 76 E CA -1.100 55.387 56.400 0.144 0.000 0.781 76 E CB 2.155 31.991 29.700 0.226 0.000 1.261 76 E HN 0.585 nan 8.360 nan 0.000 0.436 77 S N -0.688 115.081 115.700 0.115 0.000 2.541 77 S HA 0.575 5.044 4.470 -0.001 0.000 0.271 77 S C 0.219 174.853 174.600 0.057 0.000 1.133 77 S CA 0.122 58.364 58.200 0.071 0.000 0.876 77 S CB 1.595 64.830 63.200 0.058 0.000 1.105 77 S HN 0.689 nan 8.310 nan 0.000 0.470 78 R N 1.642 122.166 120.500 0.041 0.000 2.275 78 R HA 0.508 4.847 4.340 -0.001 0.000 0.199 78 R C 1.156 177.468 176.300 0.021 0.000 0.989 78 R CA 1.299 57.414 56.100 0.026 0.000 1.016 78 R CB -1.491 nan 30.300 nan 0.000 0.918 78 R HN 1.131 nan 8.270 nan 0.000 0.473 79 S N 1.161 116.877 115.700 0.028 0.000 2.411 79 S HA 0.610 5.080 4.470 -0.001 0.000 0.304 79 S C -0.166 174.453 174.600 0.033 0.000 1.098 79 S CA -0.426 57.790 58.200 0.026 0.000 1.068 79 S CB -0.026 63.191 63.200 0.029 0.000 1.032 79 S HN 0.253 nan 8.310 nan 0.000 0.511 80 L N 2.605 123.843 121.223 0.026 0.000 2.325 80 L HA 0.547 4.886 4.340 -0.001 0.000 0.279 80 L C 1.493 178.379 176.870 0.027 0.000 1.054 80 L CA 0.127 54.989 54.840 0.037 0.000 0.804 80 L CB 1.347 43.423 42.059 0.027 0.000 1.200 80 L HN 0.749 nan 8.230 nan 0.000 0.436 81 E N 1.540 121.769 120.200 0.048 0.000 2.502 81 E HA 0.289 4.638 4.350 -0.001 0.000 0.194 81 E C 1.350 177.848 176.600 -0.170 0.000 1.062 81 E CA 0.576 56.943 56.400 -0.055 0.000 0.867 81 E CB -0.665 28.999 29.700 -0.060 0.000 0.888 81 E HN 1.034 nan 8.360 nan 0.000 0.510 82 G N 1.186 109.938 108.800 -0.080 0.000 2.160 82 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 82 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 82 G C 0.209 175.016 174.900 -0.156 0.000 1.022 82 G CA 0.155 45.198 45.100 -0.095 0.000 0.741 82 G HN 0.690 nan 8.290 nan 0.000 0.508 83 H N 0.220 119.290 119.070 0.001 0.000 2.972 83 H HA 0.180 4.736 4.556 -0.001 0.000 0.343 83 H C 0.670 176.078 175.328 0.133 0.000 1.054 83 H CA 0.793 56.861 56.048 0.033 0.000 1.412 83 H CB 0.381 30.198 29.762 0.092 0.000 1.385 83 H HN 0.592 nan 8.280 nan 0.000 0.600 84 H N 0.795 119.957 119.070 0.154 0.000 2.569 84 H HA 0.305 4.860 4.556 -0.002 0.000 0.357 84 H C 0.161 175.560 175.328 0.117 0.000 1.153 84 H CA -0.951 55.157 56.048 0.100 0.000 1.193 84 H CB 1.401 31.198 29.762 0.058 0.000 1.602 84 H HN 0.508 nan 8.280 nan 0.000 0.523 85 R N 0.238 120.866 120.500 0.213 0.000 3.337 85 R HA -0.200 4.139 4.340 -0.001 0.000 0.490 85 R C -1.421 174.991 176.300 0.186 0.000 0.830 85 R CA 0.009 56.208 56.100 0.165 0.000 1.485 85 R CB -1.508 28.877 30.300 0.142 0.000 2.108 85 R HN 0.646 nan 8.270 nan 0.000 0.519 86 F N 0.736 120.701 119.950 0.026 0.000 2.460 86 F HA 0.629 5.154 4.527 -0.002 0.000 0.341 86 F C -0.018 175.808 175.800 0.043 0.000 1.130 86 F CA -0.084 57.921 58.000 0.008 0.000 0.962 86 F CB 2.166 41.125 39.000 -0.068 0.000 1.171 86 F HN 0.612 nan 8.300 nan 0.000 0.436 87 S N 5.952 121.503 115.700 -0.249 0.000 2.537 87 S HA 0.592 5.061 4.470 -0.001 0.000 0.301 87 S C -0.431 174.116 174.600 -0.089 0.000 1.092 87 S CA -0.687 57.473 58.200 -0.066 0.000 1.048 87 S CB 1.646 64.820 63.200 -0.043 0.000 1.053 87 S HN 0.484 nan 8.310 nan 0.000 0.501 88 I N 2.750 123.333 120.570 0.021 0.000 2.337 88 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 88 I C -0.542 175.476 176.117 -0.165 0.000 1.046 88 I CA -0.258 61.023 61.300 -0.032 0.000 1.324 88 I CB 0.571 38.586 38.000 0.026 0.000 1.409 88 I HN 0.195 nan 8.210 nan 0.000 0.494 89 V N 7.063 126.818 119.914 -0.264 0.000 2.919 89 V HA 0.496 4.615 4.120 -0.001 0.000 0.316 89 V C -0.674 175.135 176.094 -0.474 0.000 1.077 89 V CA -0.592 61.538 62.300 -0.283 0.000 0.977 89 V CB 2.205 33.840 31.823 -0.312 0.000 1.039 89 V HN 0.452 nan 8.190 nan 0.000 0.441 90 Y N 0.000 120.263 120.300 -0.062 0.000 2.660 90 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 90 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 90 Y CB 0.000 38.450 38.460 -0.018 0.000 1.050 90 Y HN 0.000 nan 8.280 nan 0.000 0.758