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 2bje_1_C DATA FIRST_RESID 5 DATA SEQUENCE MLKRMYARVY GLVQGVGFRK FVQIHAIRLG IKGYAKNLPD GSVEVVAEGY DATA SEQUENCE EEALSKLLER IKQGPPAAEV EKVDYSFSEY KGEFEDFETY 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.358 176.300 0.097 0.000 1.140 5 M CA 0.000 55.322 55.300 0.037 0.000 0.988 5 M CB 0.000 32.606 32.600 0.010 0.000 1.302 6 L N 3.744 124.956 121.223 -0.018 0.000 2.360 6 L HA 0.650 4.994 4.340 0.007 0.000 0.271 6 L C -0.364 176.497 176.870 -0.014 0.000 1.057 6 L CA -0.429 54.307 54.840 -0.174 0.000 0.803 6 L CB 1.767 43.344 42.059 -0.804 0.000 1.207 6 L HN 0.704 nan 8.230 nan 0.000 0.445 7 K N 0.917 121.393 120.400 0.127 0.000 2.428 7 K HA 0.563 4.887 4.320 0.007 0.000 0.279 7 K C -1.364 175.437 176.600 0.334 0.000 1.041 7 K CA -1.027 55.415 56.287 0.258 0.000 0.887 7 K CB 2.440 35.084 32.500 0.240 0.000 1.535 7 K HN 0.397 nan 8.250 nan 0.000 0.417 8 R N 1.061 121.719 120.500 0.263 0.000 2.803 8 R HA 0.592 4.936 4.340 0.007 0.000 0.276 8 R C -1.439 174.903 176.300 0.069 0.000 0.978 8 R CA -0.622 55.542 56.100 0.107 0.000 0.939 8 R CB 1.661 31.947 30.300 -0.023 0.000 1.179 8 R HN 0.678 nan 8.270 nan 0.000 0.472 9 M N 3.093 122.620 119.600 -0.122 0.000 2.457 9 M HA 0.405 4.889 4.480 0.007 0.000 0.300 9 M C -1.904 174.174 176.300 -0.369 0.000 1.141 9 M CA -0.672 54.476 55.300 -0.253 0.000 0.901 9 M CB 1.851 34.334 32.600 -0.194 0.000 1.687 9 M HN 0.635 nan 8.290 nan 0.000 0.449 10 Y N 1.938 122.151 120.300 -0.145 0.000 2.457 10 Y HA 0.860 5.414 4.550 0.006 0.000 0.333 10 Y C -0.097 175.771 175.900 -0.053 0.000 1.119 10 Y CA -0.633 57.418 58.100 -0.081 0.000 1.143 10 Y CB 2.158 40.592 38.460 -0.044 0.000 1.230 10 Y HN 0.774 nan 8.280 nan 0.000 0.469 11 A N 2.480 125.385 122.820 0.142 0.000 2.547 11 A HA 0.809 5.133 4.320 0.007 0.000 0.297 11 A C -1.506 176.135 177.584 0.094 0.000 1.056 11 A CA -0.874 51.246 52.037 0.137 0.000 0.688 11 A CB 1.796 20.860 19.000 0.106 0.000 1.282 11 A HN 0.797 nan 8.150 nan 0.000 0.400 12 R N 1.423 121.957 120.500 0.057 0.000 2.513 12 R HA 0.675 5.019 4.340 0.007 0.000 0.301 12 R C -1.811 174.362 176.300 -0.211 0.000 0.968 12 R CA -0.305 55.736 56.100 -0.099 0.000 0.872 12 R CB 1.776 32.005 30.300 -0.117 0.000 1.177 12 R HN 0.549 nan 8.270 nan 0.000 0.444 13 V N 5.174 124.880 119.914 -0.346 0.000 2.459 13 V HA 0.482 4.606 4.120 0.007 0.000 0.295 13 V C -0.948 174.829 176.094 -0.530 0.000 1.029 13 V CA -0.654 61.454 62.300 -0.320 0.000 0.874 13 V CB 1.288 32.892 31.823 -0.364 0.000 0.985 13 V HN 0.664 nan 8.190 nan 0.000 0.438 14 Y N 1.939 122.180 120.300 -0.099 0.000 2.549 14 Y HA 0.917 5.471 4.550 0.005 0.000 0.339 14 Y C 0.772 176.607 175.900 -0.108 0.000 1.053 14 Y CA 0.396 58.443 58.100 -0.088 0.000 1.105 14 Y CB 2.387 40.820 38.460 -0.044 0.000 1.258 14 Y HN 0.979 nan 8.280 nan 0.000 0.478 15 G N 0.350 109.189 108.800 0.065 0.000 2.278 15 G HA2 0.068 4.032 3.960 0.007 0.000 0.265 15 G HA3 0.068 4.032 3.960 0.007 0.000 0.265 15 G C -2.260 172.621 174.900 -0.032 0.000 1.329 15 G CA -1.184 43.921 45.100 0.009 0.000 1.017 15 G HN 0.611 nan 8.290 nan 0.000 0.472 16 L N 1.315 122.514 121.223 -0.039 0.000 2.334 16 L HA 0.613 4.958 4.340 0.007 0.000 0.286 16 L C 1.201 178.025 176.870 -0.077 0.000 1.108 16 L CA 0.746 55.562 54.840 -0.039 0.000 0.875 16 L CB 0.836 42.883 42.059 -0.019 0.000 1.246 16 L HN 1.444 nan 8.230 nan 0.000 0.439 17 V N 0.621 120.466 119.914 -0.115 0.000 3.392 17 V HA 0.364 4.488 4.120 0.007 0.000 0.294 17 V C 0.447 176.496 176.094 -0.076 0.000 1.561 17 V CA -0.260 61.917 62.300 -0.205 0.000 1.056 17 V CB -0.620 30.883 31.823 -0.533 0.000 0.882 17 V HN 0.680 nan 8.190 nan 0.000 0.440 18 Q N 1.134 120.917 119.800 -0.029 0.000 2.230 18 Q HA 0.623 4.967 4.340 0.007 0.000 0.253 18 Q C 1.073 177.096 176.000 0.039 0.000 0.919 18 Q CA -0.056 55.761 55.803 0.024 0.000 0.908 18 Q CB 1.555 30.302 28.738 0.015 0.000 1.245 18 Q HN 0.708 nan 8.270 nan 0.000 0.437 19 G N 0.741 109.576 108.800 0.058 0.000 2.148 19 G HA2 -0.276 3.688 3.960 0.007 0.000 0.254 19 G HA3 -0.276 3.688 3.960 0.007 0.000 0.254 19 G C 0.365 175.296 174.900 0.051 0.000 0.981 19 G CA 0.529 45.658 45.100 0.049 0.000 0.670 19 G HN 0.804 nan 8.290 nan 0.000 0.528 20 V N -4.058 115.899 119.914 0.070 0.000 3.111 20 V HA 0.721 4.846 4.120 0.007 0.000 0.343 20 V C 1.393 177.532 176.094 0.076 0.000 1.417 20 V CA 0.849 63.184 62.300 0.060 0.000 1.142 20 V CB 0.057 31.905 31.823 0.042 0.000 1.114 20 V HN 2.115 nan 8.190 nan 0.000 0.520 21 G N 0.527 109.389 108.800 0.103 0.000 2.144 21 G HA2 -0.343 3.621 3.960 0.007 0.000 0.218 21 G HA3 -0.343 3.621 3.960 0.007 0.000 0.218 21 G C 0.271 175.260 174.900 0.149 0.000 0.988 21 G CA 0.481 45.642 45.100 0.103 0.000 0.659 21 G HN 0.736 nan 8.290 nan 0.000 0.522 22 F N 0.993 120.978 119.950 0.059 0.000 2.234 22 F HA 0.253 4.780 4.527 -0.000 0.000 0.296 22 F C 2.566 178.468 175.800 0.171 0.000 1.089 22 F CA 1.824 59.877 58.000 0.088 0.000 1.343 22 F CB -0.054 38.966 39.000 0.033 0.000 1.040 22 F HN 0.157 nan 8.300 nan 0.000 0.498 23 R N 0.384 121.039 120.500 0.259 0.000 2.062 23 R HA -0.080 4.264 4.340 0.007 0.000 0.229 23 R C 2.186 178.538 176.300 0.087 0.000 1.128 23 R CA 1.497 57.708 56.100 0.185 0.000 0.960 23 R CB -0.301 30.115 30.300 0.193 0.000 0.855 23 R HN 0.217 nan 8.270 nan 0.000 0.432 24 K N -0.072 120.381 120.400 0.088 0.000 2.103 24 K HA -0.172 4.152 4.320 0.007 0.000 0.207 24 K C 1.834 178.444 176.600 0.016 0.000 1.048 24 K CA 1.394 57.711 56.287 0.050 0.000 0.930 24 K CB -0.194 32.341 32.500 0.058 0.000 0.716 24 K HN 0.106 nan 8.250 nan 0.000 0.444 25 F N 1.008 120.877 119.950 -0.135 0.000 2.163 25 F HA -0.155 4.380 4.527 0.013 0.000 0.297 25 F C 1.813 177.505 175.800 -0.180 0.000 1.094 25 F CA 0.910 58.822 58.000 -0.146 0.000 1.290 25 F CB -0.107 38.779 39.000 -0.191 0.000 1.017 25 F HN -0.293 nan 8.300 nan 0.000 0.483 26 V N 0.733 120.493 119.914 -0.257 0.000 2.358 26 V HA -0.302 3.822 4.120 0.007 0.000 0.246 26 V C 2.429 178.202 176.094 -0.534 0.000 1.047 26 V CA 2.180 64.235 62.300 -0.409 0.000 1.035 26 V CB -0.861 30.791 31.823 -0.284 0.000 0.658 26 V HN 0.474 nan 8.190 nan 0.000 0.452 27 Q N -0.035 119.554 119.800 -0.353 0.000 2.002 27 Q HA -0.237 4.107 4.340 0.007 0.000 0.204 27 Q C 2.259 178.018 176.000 -0.402 0.000 0.988 27 Q CA 2.418 57.997 55.803 -0.374 0.000 0.843 27 Q CB -0.253 28.483 28.738 -0.003 0.000 0.908 27 Q HN 0.617 nan 8.270 nan 0.000 0.420 28 I N 0.389 120.756 120.570 -0.339 0.000 2.151 28 I HA -0.357 3.817 4.170 0.007 0.000 0.243 28 I C 2.423 178.233 176.117 -0.513 0.000 1.080 28 I CA 1.445 62.509 61.300 -0.394 0.000 1.339 28 I CB -0.439 37.309 38.000 -0.420 0.000 1.039 28 I HN 0.379 nan 8.210 nan 0.000 0.409 29 H N 0.247 119.027 119.070 -0.483 0.000 2.395 29 H HA 0.010 4.569 4.556 0.004 0.000 0.299 29 H C 2.361 177.440 175.328 -0.414 0.000 1.070 29 H CA 1.414 57.189 56.048 -0.454 0.000 1.356 29 H CB -0.237 29.173 29.762 -0.587 0.000 1.401 29 H HN 0.369 nan 8.280 nan 0.000 0.524 30 A N 1.400 123.940 122.820 -0.466 0.000 1.883 30 A HA -0.155 4.169 4.320 0.007 0.000 0.217 30 A C 2.636 180.023 177.584 -0.328 0.000 1.186 30 A CA 1.465 53.179 52.037 -0.538 0.000 0.624 30 A CB -0.867 17.342 19.000 -1.318 0.000 0.822 30 A HN 0.293 nan 8.150 nan 0.000 0.444 31 I N -1.003 119.385 120.570 -0.304 0.000 2.226 31 I HA -0.276 3.898 4.170 0.007 0.000 0.245 31 I C 2.706 178.745 176.117 -0.130 0.000 1.100 31 I CA 1.443 62.646 61.300 -0.162 0.000 1.374 31 I CB -0.414 37.504 38.000 -0.136 0.000 1.057 31 I HN 0.295 nan 8.210 nan 0.000 0.413 32 R N 0.594 120.996 120.500 -0.163 0.000 2.159 32 R HA -0.114 4.230 4.340 0.007 0.000 0.237 32 R C 1.783 178.038 176.300 -0.074 0.000 1.131 32 R CA 1.155 57.184 56.100 -0.119 0.000 0.982 32 R CB -0.230 29.985 30.300 -0.142 0.000 0.868 32 R HN 0.385 nan 8.270 nan 0.000 0.453 33 L N -0.679 120.495 121.223 -0.081 0.000 2.667 33 L HA 0.259 4.603 4.340 0.007 0.000 0.232 33 L C 0.908 177.768 176.870 -0.017 0.000 1.138 33 L CA 0.071 54.887 54.840 -0.039 0.000 0.921 33 L CB 0.696 42.725 42.059 -0.049 0.000 1.180 33 L HN 0.339 nan 8.230 nan 0.000 0.487 34 G N 1.060 109.840 108.800 -0.033 0.000 2.176 34 G HA2 -0.281 3.683 3.960 0.007 0.000 0.252 34 G HA3 -0.281 3.683 3.960 0.007 0.000 0.252 34 G C 0.202 175.090 174.900 -0.020 0.000 1.024 34 G CA -0.003 45.087 45.100 -0.017 0.000 0.755 34 G HN 0.309 nan 8.290 nan 0.000 0.507 35 I N -0.204 120.348 120.570 -0.030 0.000 2.499 35 I HA 0.434 4.608 4.170 0.007 0.000 0.296 35 I C 0.622 176.802 176.117 0.105 0.000 0.992 35 I CA -0.388 60.918 61.300 0.010 0.000 1.297 35 I CB 1.345 39.318 38.000 -0.045 0.000 1.410 35 I HN 0.013 nan 8.210 nan 0.000 0.507 36 K N 2.922 123.406 120.400 0.140 0.000 2.281 36 K HA 0.862 5.186 4.320 0.007 0.000 0.242 36 K C -0.130 176.396 176.600 -0.124 0.000 0.971 36 K CA -0.662 55.704 56.287 0.131 0.000 0.834 36 K CB 2.306 34.904 32.500 0.164 0.000 1.181 36 K HN 0.870 nan 8.250 nan 0.000 0.435 37 G N 0.323 108.719 108.800 -0.673 0.000 2.288 37 G HA2 0.120 4.084 3.960 0.007 0.000 0.227 37 G HA3 0.120 4.084 3.960 0.007 0.000 0.227 37 G C -2.194 171.679 174.900 -1.711 0.000 1.339 37 G CA -0.464 43.640 45.100 -1.660 0.000 1.057 37 G HN 0.658 nan 8.290 nan 0.000 0.470 38 Y N -2.048 117.295 120.300 -1.595 0.000 2.656 38 Y HA 0.898 5.451 4.550 0.005 0.000 0.334 38 Y C -0.405 175.001 175.900 -0.823 0.000 1.179 38 Y CA -1.381 55.859 58.100 -1.433 0.000 1.050 38 Y CB 1.084 38.904 38.460 -1.066 0.000 1.308 38 Y HN 1.890 nan 8.280 nan 0.000 0.456 39 A N 2.327 125.041 122.820 -0.177 0.000 2.371 39 A HA 0.799 5.123 4.320 0.007 0.000 0.311 39 A C -1.322 176.378 177.584 0.194 0.000 1.068 39 A CA -0.902 51.231 52.037 0.160 0.000 0.744 39 A CB 1.626 20.794 19.000 0.280 0.000 1.239 39 A HN 0.847 nan 8.150 nan 0.000 0.435 40 K N 2.278 122.832 120.400 0.256 0.000 2.482 40 K HA 0.342 4.666 4.320 0.007 0.000 0.251 40 K C -0.921 175.770 176.600 0.152 0.000 0.936 40 K CA -0.404 56.011 56.287 0.214 0.000 0.791 40 K CB 1.198 33.857 32.500 0.265 0.000 1.213 40 K HN 0.835 nan 8.250 nan 0.000 0.428 41 N N 3.790 122.558 118.700 0.114 0.000 2.492 41 N HA 0.140 4.884 4.740 0.007 0.000 0.262 41 N C -0.765 174.776 175.510 0.052 0.000 1.202 41 N CA -0.107 52.986 53.050 0.071 0.000 0.926 41 N CB 0.591 39.115 38.487 0.062 0.000 1.078 41 N HN 0.274 nan 8.380 nan 0.000 0.454 42 L N 3.424 124.663 121.223 0.027 0.000 2.330 42 L HA 0.360 4.704 4.340 0.007 0.000 0.271 42 L C -1.513 175.367 176.870 0.016 0.000 1.013 42 L CA -1.963 52.889 54.840 0.021 0.000 0.816 42 L CB 1.824 43.890 42.059 0.011 0.000 1.287 42 L HN 0.364 nan 8.230 nan 0.000 0.435 43 P HA -0.139 nan 4.420 nan 0.000 0.222 43 P C 0.606 177.918 177.300 0.020 0.000 1.147 43 P CA 0.855 63.965 63.100 0.017 0.000 0.790 43 P CB 0.015 31.724 31.700 0.015 0.000 0.780 44 D N -1.386 119.030 120.400 0.027 0.000 2.363 44 D HA 0.009 4.653 4.640 0.007 0.000 0.226 44 D C 1.484 177.807 176.300 0.038 0.000 1.020 44 D CA 0.943 54.967 54.000 0.040 0.000 0.892 44 D CB -0.792 40.048 40.800 0.068 0.000 0.900 44 D HN 0.249 nan 8.370 nan 0.000 0.531 45 G N 0.059 108.870 108.800 0.019 0.000 2.213 45 G HA2 -0.275 3.689 3.960 0.007 0.000 0.226 45 G HA3 -0.275 3.689 3.960 0.007 0.000 0.226 45 G C 0.465 175.349 174.900 -0.028 0.000 0.992 45 G CA 0.397 45.500 45.100 0.006 0.000 0.632 45 G HN 0.814 nan 8.290 nan 0.000 0.511 46 S N -0.718 114.954 115.700 -0.046 0.000 2.617 46 S HA 0.722 5.196 4.470 0.007 0.000 0.259 46 S C 0.154 174.657 174.600 -0.162 0.000 1.301 46 S CA 0.124 58.215 58.200 -0.182 0.000 0.984 46 S CB 2.232 65.213 63.200 -0.366 0.000 0.954 46 S HN 1.134 nan 8.310 nan 0.000 0.572 47 V N 1.084 120.859 119.914 -0.231 0.000 2.735 47 V HA 0.560 4.684 4.120 0.007 0.000 0.310 47 V C -0.293 175.770 176.094 -0.052 0.000 1.061 47 V CA -0.739 61.507 62.300 -0.091 0.000 0.913 47 V CB 1.642 33.423 31.823 -0.069 0.000 1.005 47 V HN 1.030 nan 8.190 nan 0.000 0.428 48 E N 3.096 123.336 120.200 0.066 0.000 2.171 48 E HA 0.684 5.039 4.350 0.007 0.000 0.271 48 E C -1.896 174.795 176.600 0.152 0.000 0.916 48 E CA -0.478 55.985 56.400 0.105 0.000 0.774 48 E CB 2.149 31.943 29.700 0.156 0.000 1.128 48 E HN 0.432 nan 8.360 nan 0.000 0.403 49 V N 4.620 124.591 119.914 0.095 0.000 2.495 49 V HA 0.379 4.503 4.120 0.007 0.000 0.298 49 V C -0.557 175.437 176.094 -0.168 0.000 1.031 49 V CA -0.777 61.531 62.300 0.015 0.000 0.871 49 V CB 1.767 33.660 31.823 0.118 0.000 0.988 49 V HN 0.562 nan 8.190 nan 0.000 0.432 50 V N 3.758 123.342 119.914 -0.550 0.000 2.487 50 V HA 0.900 5.024 4.120 0.007 0.000 0.298 50 V C 0.089 175.823 176.094 -0.600 0.000 1.028 50 V CA -0.397 61.521 62.300 -0.637 0.000 0.860 50 V CB 1.653 32.971 31.823 -0.842 0.000 0.991 50 V HN 1.023 nan 8.190 nan 0.000 0.427 51 A N 4.154 126.778 122.820 -0.327 0.000 2.422 51 A HA 0.871 5.195 4.320 0.007 0.000 0.302 51 A C -0.801 176.757 177.584 -0.042 0.000 1.041 51 A CA -0.612 51.352 52.037 -0.122 0.000 0.708 51 A CB 1.587 20.585 19.000 -0.004 0.000 1.257 51 A HN 0.767 nan 8.150 nan 0.000 0.414 52 E N 0.589 120.827 120.200 0.063 0.000 2.234 52 E HA 0.649 5.003 4.350 0.007 0.000 0.266 52 E C 0.051 176.775 176.600 0.207 0.000 0.877 52 E CA -0.291 56.235 56.400 0.209 0.000 0.758 52 E CB 2.404 32.268 29.700 0.273 0.000 1.170 52 E HN 1.219 nan 8.360 nan 0.000 0.415 53 G N 1.620 110.532 108.800 0.187 0.000 2.399 53 G HA2 0.058 4.022 3.960 0.007 0.000 0.256 53 G HA3 0.058 4.022 3.960 0.007 0.000 0.256 53 G C -1.648 173.222 174.900 -0.049 0.000 1.236 53 G CA -0.903 44.178 45.100 -0.032 0.000 0.914 53 G HN 0.415 nan 8.290 nan 0.000 0.482 54 Y N 0.904 121.204 120.300 0.000 0.000 2.326 54 Y HA 0.360 4.914 4.550 0.006 0.000 0.333 54 Y C 1.899 177.796 175.900 -0.005 0.000 1.240 54 Y CA 0.309 58.389 58.100 -0.033 0.000 1.365 54 Y CB 1.606 40.042 38.460 -0.040 0.000 1.289 54 Y HN 0.767 nan 8.280 nan 0.000 0.548 55 E N 1.218 121.515 120.200 0.162 0.000 2.077 55 E HA -0.225 4.129 4.350 0.007 0.000 0.193 55 E C 1.339 177.963 176.600 0.040 0.000 0.989 55 E CA 1.627 58.061 56.400 0.057 0.000 0.800 55 E CB 0.157 29.851 29.700 -0.009 0.000 0.746 55 E HN 0.786 nan 8.360 nan 0.000 0.452 56 E N 0.039 120.261 120.200 0.037 0.000 2.047 56 E HA -0.183 4.171 4.350 0.007 0.000 0.191 56 E C 2.077 178.699 176.600 0.036 0.000 0.987 56 E CA 0.846 57.254 56.400 0.012 0.000 0.799 56 E CB -0.151 29.538 29.700 -0.019 0.000 0.752 56 E HN 0.296 nan 8.360 nan 0.000 0.449 57 A N 1.373 124.240 122.820 0.079 0.000 1.908 57 A HA -0.191 4.133 4.320 0.007 0.000 0.218 57 A C 2.218 179.828 177.584 0.045 0.000 1.181 57 A CA 1.200 53.274 52.037 0.062 0.000 0.627 57 A CB -0.716 18.345 19.000 0.101 0.000 0.818 57 A HN 0.135 nan 8.150 nan 0.000 0.445 58 L N -0.432 120.843 121.223 0.087 0.000 2.046 58 L HA -0.172 4.172 4.340 0.007 0.000 0.208 58 L C 2.866 179.802 176.870 0.110 0.000 1.077 58 L CA 1.545 56.456 54.840 0.117 0.000 0.747 58 L CB -0.467 41.736 42.059 0.240 0.000 0.896 58 L HN 0.351 nan 8.230 nan 0.000 0.432 59 S N -0.241 115.512 115.700 0.088 0.000 2.368 59 S HA -0.160 4.314 4.470 0.007 0.000 0.225 59 S C 1.881 176.479 174.600 -0.002 0.000 1.030 59 S CA 1.133 59.362 58.200 0.048 0.000 0.999 59 S CB -0.135 63.070 63.200 0.007 0.000 0.844 59 S HN 0.374 nan 8.310 nan 0.000 0.459 60 K N 0.862 121.255 120.400 -0.013 0.000 2.057 60 K HA -0.059 4.265 4.320 0.007 0.000 0.207 60 K C 2.105 178.657 176.600 -0.079 0.000 1.049 60 K CA 1.068 57.327 56.287 -0.045 0.000 0.931 60 K CB -0.410 32.063 32.500 -0.045 0.000 0.714 60 K HN 0.188 nan 8.250 nan 0.000 0.440 61 L N 1.310 122.489 121.223 -0.073 0.000 2.083 61 L HA -0.131 4.213 4.340 0.007 0.000 0.209 61 L C 2.086 178.898 176.870 -0.096 0.000 1.083 61 L CA 1.131 55.901 54.840 -0.117 0.000 0.752 61 L CB -0.367 41.622 42.059 -0.117 0.000 0.899 61 L HN 0.078 nan 8.230 nan 0.000 0.433 62 L N -0.341 120.842 121.223 -0.066 0.000 2.079 62 L HA -0.205 4.139 4.340 0.007 0.000 0.210 62 L C 2.451 179.269 176.870 -0.087 0.000 1.081 62 L CA 1.752 56.531 54.840 -0.101 0.000 0.752 62 L CB -0.835 41.129 42.059 -0.159 0.000 0.896 62 L HN 0.344 nan 8.230 nan 0.000 0.433 63 E N -0.451 119.705 120.200 -0.073 0.000 2.110 63 E HA -0.190 4.164 4.350 0.007 0.000 0.193 63 E C 2.260 178.840 176.600 -0.033 0.000 0.988 63 E CA 0.834 57.203 56.400 -0.051 0.000 0.804 63 E CB -0.216 29.454 29.700 -0.050 0.000 0.745 63 E HN 0.470 nan 8.360 nan 0.000 0.458 64 R N 0.410 120.863 120.500 -0.078 0.000 2.093 64 R HA 0.068 4.412 4.340 0.007 0.000 0.224 64 R C 2.524 178.906 176.300 0.137 0.000 1.101 64 R CA 0.368 56.434 56.100 -0.057 0.000 0.979 64 R CB -0.684 29.377 30.300 -0.399 0.000 0.877 64 R HN 0.262 nan 8.270 nan 0.000 0.441 65 I N 1.012 121.629 120.570 0.078 0.000 2.264 65 I HA -0.282 3.892 4.170 0.007 0.000 0.248 65 I C 2.153 178.437 176.117 0.279 0.000 1.111 65 I CA 1.462 62.897 61.300 0.225 0.000 1.382 65 I CB -0.166 37.940 38.000 0.177 0.000 1.060 65 I HN 0.117 nan 8.210 nan 0.000 0.418 66 K N 0.044 120.525 120.400 0.134 0.000 2.217 66 K HA -0.186 4.138 4.320 0.007 0.000 0.202 66 K C 2.112 178.774 176.600 0.104 0.000 1.051 66 K CA 0.866 57.216 56.287 0.105 0.000 0.952 66 K CB -0.054 32.472 32.500 0.044 0.000 0.736 66 K HN 0.397 nan 8.250 nan 0.000 0.453 67 Q N 0.464 120.325 119.800 0.102 0.000 2.033 67 Q HA -0.035 4.310 4.340 0.007 0.000 0.196 67 Q C 0.491 176.501 176.000 0.018 0.000 0.970 67 Q CA 1.299 57.137 55.803 0.058 0.000 0.828 67 Q CB 0.141 28.918 28.738 0.065 0.000 0.895 67 Q HN 0.235 nan 8.270 nan 0.000 0.440 68 G N 1.207 110.019 108.800 0.020 0.000 2.829 68 G HA2 -0.198 3.766 3.960 0.007 0.000 0.628 68 G HA3 -0.198 3.766 3.960 0.007 0.000 0.628 68 G C -2.754 171.564 174.900 -0.970 0.000 1.412 68 G CA -0.280 44.681 45.100 -0.232 0.000 0.864 68 G HN 0.383 nan 8.290 nan 0.000 0.544 69 P HA 0.335 nan 4.420 nan 0.000 0.276 69 P C -1.983 175.111 177.300 -0.344 0.000 1.244 69 P CA -1.383 61.161 63.100 -0.925 0.000 0.801 69 P CB 0.780 32.131 31.700 -0.583 0.000 1.006 70 P HA -0.165 nan 4.420 nan 0.000 0.217 70 P C 1.290 178.549 177.300 -0.068 0.000 1.148 70 P CA 2.003 65.044 63.100 -0.099 0.000 0.828 70 P CB -0.439 31.230 31.700 -0.052 0.000 0.783 71 A N -1.105 121.678 122.820 -0.062 0.000 2.072 71 A HA 0.347 4.671 4.320 0.007 0.000 0.216 71 A C 1.350 178.922 177.584 -0.019 0.000 1.156 71 A CA 0.536 52.556 52.037 -0.028 0.000 0.701 71 A CB -0.929 18.063 19.000 -0.012 0.000 0.816 71 A HN 0.247 nan 8.150 nan 0.000 0.458 72 A N -0.101 122.704 122.820 -0.025 0.000 2.346 72 A HA 0.479 4.803 4.320 0.007 0.000 0.252 72 A C 0.102 177.677 177.584 -0.015 0.000 1.089 72 A CA -0.065 51.973 52.037 0.001 0.000 0.797 72 A CB 0.144 19.192 19.000 0.079 0.000 1.047 72 A HN 0.390 nan 8.150 nan 0.000 0.494 73 E N 1.017 121.204 120.200 -0.021 0.000 2.331 73 E HA 0.447 4.801 4.350 0.007 0.000 0.243 73 E C -1.618 174.968 176.600 -0.025 0.000 0.925 73 E CA -0.388 56.002 56.400 -0.016 0.000 0.760 73 E CB 1.120 30.812 29.700 -0.012 0.000 1.254 73 E HN 0.383 nan 8.360 nan 0.000 0.419 74 V N 4.931 124.837 119.914 -0.012 0.000 2.408 74 V HA 0.081 4.205 4.120 0.007 0.000 0.267 74 V C 0.757 176.862 176.094 0.018 0.000 1.047 74 V CA 0.271 62.562 62.300 -0.015 0.000 0.937 74 V CB 1.143 32.983 31.823 0.028 0.000 0.999 74 V HN 0.764 nan 8.190 nan 0.000 0.472 75 E N 3.321 123.539 120.200 0.031 0.000 2.251 75 E HA 0.155 4.509 4.350 0.007 0.000 0.194 75 E C 0.615 177.256 176.600 0.068 0.000 0.964 75 E CA 0.237 56.663 56.400 0.044 0.000 0.868 75 E CB 0.663 30.385 29.700 0.036 0.000 0.828 75 E HN 0.590 nan 8.360 nan 0.000 0.481 76 K N 0.547 121.018 120.400 0.118 0.000 2.557 76 K HA 0.330 4.654 4.320 0.007 0.000 0.257 76 K C -2.022 174.713 176.600 0.225 0.000 0.933 76 K CA -0.404 55.976 56.287 0.155 0.000 0.820 76 K CB 2.207 34.776 32.500 0.116 0.000 1.330 76 K HN -0.166 nan 8.250 nan 0.000 0.432 77 V N 3.270 123.307 119.914 0.206 0.000 2.443 77 V HA 0.322 4.446 4.120 0.007 0.000 0.293 77 V C -1.167 175.100 176.094 0.289 0.000 1.021 77 V CA -0.819 61.614 62.300 0.221 0.000 0.848 77 V CB 1.729 33.662 31.823 0.183 0.000 0.998 77 V HN 0.757 nan 8.190 nan 0.000 0.424 78 D N 4.287 124.847 120.400 0.266 0.000 2.233 78 D HA 0.575 5.219 4.640 0.007 0.000 0.240 78 D C -0.774 175.647 176.300 0.201 0.000 1.074 78 D CA 0.224 54.343 54.000 0.197 0.000 0.838 78 D CB 1.596 42.511 40.800 0.192 0.000 1.124 78 D HN 0.598 nan 8.370 nan 0.000 0.475 79 Y N -0.890 119.425 120.300 0.026 0.000 2.588 79 Y HA 0.718 5.272 4.550 0.007 0.000 0.343 79 Y C -0.774 175.079 175.900 -0.078 0.000 1.065 79 Y CA -1.117 56.956 58.100 -0.046 0.000 1.038 79 Y CB 1.386 39.788 38.460 -0.095 0.000 1.297 79 Y HN 0.244 nan 8.280 nan 0.000 0.467 80 S N 0.828 116.449 115.700 -0.131 0.000 2.565 80 S HA 0.750 5.224 4.470 0.007 0.000 0.269 80 S C -1.870 172.602 174.600 -0.213 0.000 1.153 80 S CA -0.844 57.273 58.200 -0.139 0.000 0.835 80 S CB 1.424 64.609 63.200 -0.026 0.000 1.122 80 S HN 0.584 nan 8.310 nan 0.000 0.462 81 F N 1.640 121.718 119.950 0.214 0.000 2.492 81 F HA 0.823 5.354 4.527 0.007 0.000 0.327 81 F C 0.859 176.782 175.800 0.205 0.000 1.079 81 F CA -0.058 58.066 58.000 0.207 0.000 0.967 81 F CB 2.460 41.559 39.000 0.165 0.000 1.169 81 F HN 0.977 nan 8.300 nan 0.000 0.472 82 S N -0.320 115.588 115.700 0.347 0.000 2.685 82 S HA 0.504 4.978 4.470 0.007 0.000 0.282 82 S C -1.157 173.584 174.600 0.234 0.000 1.159 82 S CA -1.338 57.034 58.200 0.285 0.000 0.833 82 S CB 1.298 64.722 63.200 0.373 0.000 1.151 82 S HN 0.569 nan 8.310 nan 0.000 0.485 83 E N 0.398 120.710 120.200 0.187 0.000 2.502 83 E HA -0.002 4.352 4.350 0.007 0.000 0.261 83 E C -0.869 175.837 176.600 0.177 0.000 0.974 83 E CA 0.234 56.736 56.400 0.170 0.000 0.936 83 E CB 0.118 29.894 29.700 0.125 0.000 0.926 83 E HN 0.538 nan 8.360 nan 0.000 0.459 84 Y N 2.432 122.771 120.300 0.065 0.000 2.511 84 Y HA -0.062 4.492 4.550 0.006 0.000 0.332 84 Y C 0.723 176.631 175.900 0.013 0.000 1.177 84 Y CA 0.801 58.925 58.100 0.039 0.000 1.422 84 Y CB 0.567 39.050 38.460 0.038 0.000 1.271 84 Y HN 0.424 nan 8.280 nan 0.000 0.550 85 K N 3.655 123.736 120.400 -0.533 0.000 2.380 85 K HA 0.216 4.540 4.320 0.007 0.000 0.198 85 K C 0.827 177.061 176.600 -0.611 0.000 1.070 85 K CA 0.437 56.472 56.287 -0.420 0.000 1.040 85 K CB 0.689 33.002 32.500 -0.311 0.000 0.903 85 K HN 1.032 nan 8.250 nan 0.000 0.549 86 G N 2.708 110.722 108.800 -1.311 0.000 2.323 86 G HA2 -0.328 3.636 3.960 0.007 0.000 0.292 86 G HA3 -0.328 3.636 3.960 0.007 0.000 0.292 86 G C 0.456 175.095 174.900 -0.435 0.000 1.040 86 G CA 0.948 45.612 45.100 -0.725 0.000 0.942 86 G HN 0.439 nan 8.290 nan 0.000 0.506 87 E N -1.042 118.790 120.200 -0.612 0.000 2.051 87 E HA 0.051 4.405 4.350 0.007 0.000 0.192 87 E C 0.833 177.100 176.600 -0.556 0.000 0.991 87 E CA 0.902 56.850 56.400 -0.754 0.000 0.799 87 E CB 0.004 28.839 29.700 -1.441 0.000 0.748 87 E HN 0.620 nan 8.360 nan 0.000 0.449 88 F N -0.356 119.544 119.950 -0.084 0.000 2.470 88 F HA 0.303 4.835 4.527 0.009 0.000 0.329 88 F C 1.107 176.899 175.800 -0.012 0.000 1.072 88 F CA -0.712 57.270 58.000 -0.030 0.000 0.989 88 F CB 1.522 40.499 39.000 -0.039 0.000 1.193 88 F HN -0.120 nan 8.300 nan 0.000 0.481 89 E N -0.362 119.961 120.200 0.205 0.000 2.307 89 E HA 0.054 4.408 4.350 0.007 0.000 0.195 89 E C -0.369 176.298 176.600 0.111 0.000 0.975 89 E CA 0.378 56.852 56.400 0.122 0.000 0.878 89 E CB 0.376 30.127 29.700 0.084 0.000 0.845 89 E HN 0.560 nan 8.360 nan 0.000 0.488 90 D N -1.242 119.226 120.400 0.113 0.000 2.867 90 D HA 0.253 4.897 4.640 0.007 0.000 0.308 90 D C -1.807 174.517 176.300 0.040 0.000 1.202 90 D CA -0.910 53.136 54.000 0.078 0.000 1.035 90 D CB 1.071 41.905 40.800 0.058 0.000 1.427 90 D HN -0.117 nan 8.370 nan 0.000 0.570 91 F N 1.424 121.320 119.950 -0.089 0.000 2.403 91 F HA 0.403 4.933 4.527 0.005 0.000 0.355 91 F C -0.313 175.386 175.800 -0.168 0.000 1.119 91 F CA -0.441 57.461 58.000 -0.163 0.000 1.007 91 F CB 0.926 39.827 39.000 -0.165 0.000 1.194 91 F HN 0.038 nan 8.300 nan 0.000 0.443 92 E N 2.231 122.116 120.200 -0.525 0.000 2.239 92 E HA 0.428 4.782 4.350 0.007 0.000 0.261 92 E C -0.477 175.822 176.600 -0.502 0.000 1.016 92 E CA -0.537 55.596 56.400 -0.444 0.000 0.882 92 E CB 1.549 30.842 29.700 -0.678 0.000 1.190 92 E HN 0.536 nan 8.360 nan 0.000 0.415 93 T N -1.487 112.862 114.554 -0.341 0.000 2.841 93 T HA 0.701 5.055 4.350 0.007 0.000 0.283 93 T C -0.538 174.059 174.700 -0.171 0.000 1.000 93 T CA -0.656 61.307 62.100 -0.228 0.000 0.977 93 T CB 0.482 69.348 68.868 -0.003 0.000 0.979 93 T HN 0.364 nan 8.240 nan 0.000 0.446 94 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 94 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 94 Y CA 0.000 58.057 58.100 -0.071 0.000 1.940 94 Y CB 0.000 38.343 38.460 -0.195 0.000 1.050 94 Y HN 0.000 nan 8.280 nan 0.000 0.758