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 1kj2_1_E DATA FIRST_RESID 1 DATA SEQUENCE VTLLEQNPRW RLVPRGQAVN LRcILKNSQP WMSWYQQDLQ KQLQWLFTLR DATA SEQUENCE SPGDKEVKSL PGADYLATRV TDTELRLQVA NMSQGRTXXL YcTCSAAPDW DATA SEQUENCE GASATLYFGS GTRLTL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.065 176.094 -0.049 0.000 1.182 1 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 1 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 2 T N 0.099 114.654 114.554 0.001 0.000 4.712 2 T HA -0.178 4.845 4.350 1.122 0.000 0.304 2 T C 0.385 175.087 174.700 0.003 0.000 1.250 2 T CA 1.220 63.326 62.100 0.011 0.000 2.371 2 T CB -1.065 67.804 68.868 0.001 0.000 1.829 2 T HN 0.724 nan 8.240 nan 0.000 0.953 3 L N -0.783 120.441 121.223 0.002 0.000 2.127 3 L HA 0.477 5.490 4.340 1.122 0.000 0.203 3 L C 0.961 177.840 176.870 0.016 0.000 1.080 3 L CA 1.641 56.480 54.840 -0.002 0.000 0.768 3 L CB 0.053 42.100 42.059 -0.019 0.000 0.924 3 L HN 0.491 nan 8.230 nan 0.000 0.444 4 L N -1.578 119.670 121.223 0.040 0.000 2.283 4 L HA 0.449 5.463 4.340 1.122 0.000 0.259 4 L C -0.798 176.103 176.870 0.052 0.000 1.027 4 L CA -0.704 54.157 54.840 0.035 0.000 0.828 4 L CB 2.047 44.128 42.059 0.037 0.000 1.380 4 L HN -0.194 nan 8.230 nan 0.000 0.425 5 E N 0.951 121.179 120.200 0.045 0.000 2.265 5 E HA 0.278 5.301 4.350 1.122 0.000 0.262 5 E C -1.532 175.116 176.600 0.081 0.000 0.889 5 E CA -0.375 56.063 56.400 0.062 0.000 0.789 5 E CB 1.851 31.580 29.700 0.047 0.000 1.221 5 E HN 0.362 nan 8.360 nan 0.000 0.414 6 Q N 3.095 122.962 119.800 0.112 0.000 2.333 6 Q HA 0.434 5.448 4.340 1.122 0.000 0.265 6 Q C -1.255 174.826 176.000 0.135 0.000 0.989 6 Q CA -0.762 55.133 55.803 0.154 0.000 0.842 6 Q CB 1.084 29.944 28.738 0.203 0.000 1.262 6 Q HN 0.432 nan 8.270 nan 0.000 0.451 7 N N 3.875 122.651 118.700 0.127 0.000 2.260 7 N HA 0.463 5.877 4.740 1.122 0.000 0.293 7 N C -2.608 172.944 175.510 0.070 0.000 1.058 7 N CA -1.149 51.954 53.050 0.089 0.000 0.824 7 N CB 2.124 40.652 38.487 0.069 0.000 1.551 7 N HN 0.403 nan 8.380 nan 0.000 0.475 8 P HA 0.261 nan 4.420 nan 0.000 0.293 8 P C 0.428 177.768 177.300 0.067 0.000 1.298 8 P CA -0.268 62.853 63.100 0.034 0.000 0.757 8 P CB 1.849 33.535 31.700 -0.023 0.000 1.262 9 R N -1.653 118.905 120.500 0.097 0.000 2.225 9 R HA 0.122 5.135 4.340 1.122 0.000 0.194 9 R C -0.131 176.294 176.300 0.208 0.000 0.957 9 R CA 0.504 56.692 56.100 0.146 0.000 1.042 9 R CB 0.146 30.540 30.300 0.157 0.000 1.004 9 R HN 0.585 nan 8.270 nan 0.000 0.509 10 W N -0.008 121.304 121.300 0.020 0.000 3.167 10 W HA 0.507 5.839 4.660 1.120 0.000 0.324 10 W C -1.652 174.868 176.519 0.002 0.000 1.230 10 W CA -0.897 56.452 57.345 0.007 0.000 1.184 10 W CB 0.991 30.457 29.460 0.009 0.000 1.414 10 W HN -0.157 nan 8.180 nan 0.000 0.551 11 R N 3.702 123.283 120.500 -1.532 0.000 2.728 11 R HA 0.522 5.535 4.340 1.122 0.000 0.259 11 R C -2.181 173.485 176.300 -1.057 0.000 1.057 11 R CA -0.573 54.753 56.100 -1.291 0.000 0.908 11 R CB 1.054 31.021 30.300 -0.556 0.000 1.259 11 R HN 0.569 nan 8.270 nan 0.000 0.472 12 L N 3.453 124.192 121.223 -0.806 0.000 2.296 12 L HA 0.674 5.687 4.340 1.122 0.000 0.286 12 L C -0.459 176.273 176.870 -0.231 0.000 1.023 12 L CA -1.125 53.494 54.840 -0.367 0.000 0.812 12 L CB 1.840 43.778 42.059 -0.202 0.000 1.223 12 L HN 0.385 nan 8.230 nan 0.000 0.421 13 V N 5.782 125.603 119.914 -0.155 0.000 2.459 13 V HA 0.577 5.371 4.120 1.122 0.000 0.295 13 V C -2.171 173.875 176.094 -0.080 0.000 1.029 13 V CA -2.020 60.208 62.300 -0.120 0.000 0.874 13 V CB 2.436 34.187 31.823 -0.120 0.000 0.985 13 V HN 0.549 nan 8.190 nan 0.000 0.438 14 P HA 0.192 nan 4.420 nan 0.000 0.284 14 P C 0.691 177.961 177.300 -0.051 0.000 1.343 14 P CA -0.306 62.764 63.100 -0.050 0.000 0.826 14 P CB 0.788 32.460 31.700 -0.046 0.000 0.956 15 R N 4.037 124.510 120.500 -0.045 0.000 2.386 15 R HA -0.282 4.731 4.340 1.122 0.000 0.252 15 R C 1.707 177.977 176.300 -0.049 0.000 1.058 15 R CA 2.824 58.897 56.100 -0.046 0.000 0.938 15 R CB -1.637 28.641 30.300 -0.035 0.000 0.931 15 R HN 0.520 nan 8.270 nan 0.000 0.455 16 G N -0.152 108.622 108.800 -0.043 0.000 2.448 16 G HA2 -0.105 4.529 3.960 1.122 0.000 0.218 16 G HA3 -0.105 4.529 3.960 1.122 0.000 0.218 16 G C 0.367 175.239 174.900 -0.048 0.000 1.135 16 G CA 0.290 45.365 45.100 -0.042 0.000 0.784 16 G HN 0.344 nan 8.290 nan 0.000 0.543 17 Q N -0.664 119.104 119.800 -0.054 0.000 2.359 17 Q HA 0.687 5.701 4.340 1.122 0.000 0.275 17 Q C 0.094 176.051 176.000 -0.071 0.000 1.082 17 Q CA -0.739 55.029 55.803 -0.057 0.000 0.849 17 Q CB 1.768 30.475 28.738 -0.051 0.000 1.377 17 Q HN 0.115 nan 8.270 nan 0.000 0.452 18 A N 0.563 123.340 122.820 -0.071 0.000 2.262 18 A HA 0.633 5.626 4.320 1.122 0.000 0.273 18 A C -0.378 177.155 177.584 -0.085 0.000 1.202 18 A CA -0.217 51.771 52.037 -0.082 0.000 0.811 18 A CB 0.482 19.438 19.000 -0.073 0.000 1.159 18 A HN 0.385 nan 8.150 nan 0.000 0.505 19 V N 0.119 119.978 119.914 -0.092 0.000 2.969 19 V HA 0.391 5.185 4.120 1.122 0.000 0.304 19 V C -1.612 174.431 176.094 -0.085 0.000 1.192 19 V CA -1.019 61.224 62.300 -0.094 0.000 0.962 19 V CB 2.248 34.001 31.823 -0.116 0.000 1.045 19 V HN 0.928 nan 8.190 nan 0.000 0.428 20 N N 3.674 122.332 118.700 -0.069 0.000 2.399 20 N HA 0.709 6.123 4.740 1.122 0.000 0.284 20 N C -1.185 174.304 175.510 -0.036 0.000 1.025 20 N CA -0.679 52.339 53.050 -0.053 0.000 0.885 20 N CB 1.788 40.258 38.487 -0.029 0.000 1.339 20 N HN 0.385 nan 8.380 nan 0.000 0.487 21 L N 1.380 122.577 121.223 -0.044 0.000 2.387 21 L HA 0.628 5.641 4.340 1.122 0.000 0.266 21 L C 0.651 177.613 176.870 0.153 0.000 1.059 21 L CA -0.589 54.265 54.840 0.024 0.000 0.801 21 L CB 0.774 42.794 42.059 -0.065 0.000 1.223 21 L HN 0.740 nan 8.230 nan 0.000 0.456 22 R N 0.243 120.876 120.500 0.222 0.000 2.522 22 R HA 0.504 5.518 4.340 1.122 0.000 0.283 22 R C -1.654 174.778 176.300 0.221 0.000 1.074 22 R CA -0.544 55.692 56.100 0.227 0.000 0.925 22 R CB 0.946 31.315 30.300 0.116 0.000 1.205 22 R HN 0.535 nan 8.270 nan 0.000 0.436 23 c N 5.436 124.138 118.600 0.170 0.000 2.351 23 c HA 0.664 5.907 4.570 1.122 0.000 0.326 23 c C -0.357 173.723 174.090 -0.017 0.000 1.272 23 c CA -0.582 55.758 56.329 0.018 0.000 1.650 23 c CB 0.401 42.752 42.510 -0.266 0.000 2.257 23 c HN 0.761 nan 8.230 nan 0.000 0.505 24 I N 6.630 127.198 120.570 -0.003 0.000 2.406 24 I HA 0.379 5.222 4.170 1.122 0.000 0.290 24 I C -0.209 175.897 176.117 -0.018 0.000 0.999 24 I CA -0.732 60.563 61.300 -0.008 0.000 1.124 24 I CB 1.299 39.305 38.000 0.010 0.000 1.289 24 I HN 0.497 nan 8.210 nan 0.000 0.441 25 L N 7.506 128.712 121.223 -0.029 0.000 2.265 25 L HA 0.370 5.383 4.340 1.122 0.000 0.288 25 L C 1.006 177.867 176.870 -0.015 0.000 1.058 25 L CA 0.410 55.235 54.840 -0.026 0.000 0.809 25 L CB 0.717 42.754 42.059 -0.038 0.000 1.179 25 L HN 0.524 nan 8.230 nan 0.000 0.429 26 K N 2.454 122.850 120.400 -0.007 0.000 2.078 26 K HA 0.095 5.088 4.320 1.122 0.000 0.203 26 K C 0.363 176.959 176.600 -0.007 0.000 1.043 26 K CA 0.339 56.624 56.287 -0.004 0.000 0.960 26 K CB 0.041 32.541 32.500 0.000 0.000 0.761 26 K HN 0.530 nan 8.250 nan 0.000 0.448 27 N N 1.437 120.134 118.700 -0.006 0.000 2.439 27 N HA -0.002 5.412 4.740 1.122 0.000 0.243 27 N C -0.029 175.480 175.510 -0.002 0.000 1.088 27 N CA 0.256 53.304 53.050 -0.004 0.000 0.940 27 N CB 1.289 39.775 38.487 -0.003 0.000 1.180 27 N HN -0.084 nan 8.380 nan 0.000 0.505 28 S N 2.599 118.295 115.700 -0.006 0.000 2.660 28 S HA -0.005 5.138 4.470 1.122 0.000 0.228 28 S C 0.783 175.383 174.600 0.000 0.000 0.966 28 S CA 0.400 58.593 58.200 -0.011 0.000 0.940 28 S CB -0.111 63.078 63.200 -0.020 0.000 0.773 28 S HN 0.628 nan 8.310 nan 0.000 0.535 29 Q N 0.872 120.680 119.800 0.014 0.000 2.639 29 Q HA 0.166 5.179 4.340 1.122 0.000 0.301 29 Q C -1.963 174.074 176.000 0.062 0.000 1.029 29 Q CA -0.601 55.221 55.803 0.032 0.000 0.936 29 Q CB 0.312 29.068 28.738 0.031 0.000 1.354 29 Q HN 0.476 nan 8.270 nan 0.000 0.417 30 P HA -0.051 nan 4.420 nan 0.000 0.535 30 P C -1.332 175.869 177.300 -0.165 0.000 0.756 30 P CA -0.121 62.913 63.100 -0.110 0.000 2.509 30 P CB -0.271 31.302 31.700 -0.210 0.000 1.141 31 W N 2.470 123.785 121.300 0.024 0.000 2.387 31 W HA 0.544 5.853 4.660 1.082 0.000 0.310 31 W C 0.322 176.854 176.519 0.022 0.000 1.181 31 W CA 0.082 57.450 57.345 0.040 0.000 1.333 31 W CB 0.399 29.898 29.460 0.064 0.000 1.286 31 W HN -0.263 nan 8.180 nan 0.000 0.455 32 M N 3.334 123.039 119.600 0.175 0.000 2.294 32 M HA 0.463 5.616 4.480 1.122 0.000 0.335 32 M C -0.087 176.274 176.300 0.101 0.000 1.079 32 M CA -0.266 55.064 55.300 0.050 0.000 0.982 32 M CB 1.870 34.411 32.600 -0.099 0.000 1.651 32 M HN 0.196 nan 8.290 nan 0.000 0.437 33 S N 1.105 116.851 115.700 0.076 0.000 2.704 33 S HA 0.661 5.805 4.470 1.122 0.000 0.296 33 S C -1.841 172.849 174.600 0.149 0.000 1.138 33 S CA -0.766 57.586 58.200 0.253 0.000 0.875 33 S CB 1.683 65.241 63.200 0.597 0.000 1.151 33 S HN 0.709 nan 8.310 nan 0.000 0.500 34 W N 0.796 122.306 121.300 0.350 0.000 2.839 34 W HA 0.630 5.926 4.660 1.060 0.000 0.334 34 W C -1.605 175.064 176.519 0.249 0.000 1.064 34 W CA -0.513 56.994 57.345 0.270 0.000 1.236 34 W CB 1.308 30.839 29.460 0.119 0.000 1.405 34 W HN 0.540 nan 8.180 nan 0.000 0.478 35 Y N 1.727 122.327 120.300 0.500 0.000 2.545 35 Y HA 0.380 5.220 4.550 0.484 0.000 0.348 35 Y C 0.010 176.035 175.900 0.208 0.000 1.002 35 Y CA -1.329 56.980 58.100 0.347 0.000 1.039 35 Y CB 2.424 41.212 38.460 0.546 0.000 1.271 35 Y HN 0.405 nan 8.280 nan 0.000 0.467 36 Q N 1.389 121.303 119.800 0.191 0.000 2.433 36 Q HA 0.610 5.623 4.340 1.122 0.000 0.279 36 Q C -1.737 174.319 176.000 0.093 0.000 1.105 36 Q CA -1.160 54.678 55.803 0.058 0.000 0.815 36 Q CB 2.908 31.634 28.738 -0.019 0.000 1.403 36 Q HN 0.698 nan 8.270 nan 0.000 0.435 37 Q N 2.235 122.050 119.800 0.025 0.000 2.337 37 Q HA 0.216 5.230 4.340 1.122 0.000 0.264 37 Q C -1.439 174.575 176.000 0.024 0.000 1.007 37 Q CA -0.628 55.208 55.803 0.056 0.000 0.727 37 Q CB 1.327 30.135 28.738 0.116 0.000 1.256 37 Q HN 0.817 nan 8.270 nan 0.000 0.467 38 D N 1.830 122.248 120.400 0.030 0.000 2.371 38 D HA -0.018 5.295 4.640 1.122 0.000 0.242 38 D C 0.873 177.186 176.300 0.021 0.000 1.218 38 D CA -0.309 53.705 54.000 0.022 0.000 0.945 38 D CB 0.804 41.617 40.800 0.022 0.000 1.137 38 D HN 0.595 nan 8.370 nan 0.000 0.464 39 L N -0.801 120.432 121.223 0.016 0.000 2.549 39 L HA -0.119 4.895 4.340 1.122 0.000 0.230 39 L C 1.404 178.283 176.870 0.016 0.000 1.162 39 L CA 0.742 55.592 54.840 0.017 0.000 0.834 39 L CB -0.588 41.480 42.059 0.014 0.000 0.947 39 L HN 0.340 nan 8.230 nan 0.000 0.452 40 Q N -0.328 119.482 119.800 0.016 0.000 2.204 40 Q HA 0.099 5.112 4.340 1.122 0.000 0.209 40 Q C 0.403 176.413 176.000 0.016 0.000 0.861 40 Q CA -0.100 55.711 55.803 0.014 0.000 0.971 40 Q CB 0.451 29.196 28.738 0.012 0.000 1.095 40 Q HN 0.271 nan 8.270 nan 0.000 0.486 41 K N -1.217 119.195 120.400 0.021 0.000 3.553 41 K HA -0.138 4.855 4.320 1.122 0.000 0.303 41 K C -0.107 176.508 176.600 0.025 0.000 1.327 41 K CA 0.644 56.945 56.287 0.022 0.000 0.983 41 K CB -1.495 31.014 32.500 0.014 0.000 1.275 41 K HN 0.251 nan 8.250 nan 0.000 0.453 42 Q N 1.681 121.498 119.800 0.027 0.000 2.320 42 Q HA 0.160 5.174 4.340 1.122 0.000 0.262 42 Q C 0.089 176.118 176.000 0.048 0.000 1.225 42 Q CA 0.316 56.139 55.803 0.033 0.000 0.916 42 Q CB 0.034 28.789 28.738 0.029 0.000 1.417 42 Q HN 0.117 nan 8.270 nan 0.000 0.462 43 L N 2.649 123.904 121.223 0.053 0.000 2.426 43 L HA 0.199 5.212 4.340 1.122 0.000 0.271 43 L C 0.083 177.030 176.870 0.128 0.000 1.169 43 L CA 0.776 55.668 54.840 0.087 0.000 0.836 43 L CB 0.512 42.591 42.059 0.034 0.000 1.112 43 L HN 0.635 nan 8.230 nan 0.000 0.465 44 Q N 2.554 122.457 119.800 0.172 0.000 2.364 44 Q HA 0.055 5.068 4.340 1.122 0.000 0.251 44 Q C -1.526 174.414 176.000 -0.100 0.000 0.927 44 Q CA -0.704 55.154 55.803 0.091 0.000 0.924 44 Q CB 1.775 30.526 28.738 0.022 0.000 1.419 44 Q HN 0.628 nan 8.270 nan 0.000 0.427 45 W N 4.767 125.762 121.300 -0.507 0.000 2.231 45 W HA 0.113 5.285 4.660 0.853 0.000 0.341 45 W C -0.682 175.496 176.519 -0.567 0.000 1.298 45 W CA 0.705 57.392 57.345 -1.095 0.000 1.266 45 W CB 0.418 29.451 29.460 -0.711 0.000 1.172 45 W HN 0.787 nan 8.180 nan 0.000 0.568 46 L N 4.027 124.424 121.223 -1.376 0.000 2.641 46 L HA 0.414 5.427 4.340 1.122 0.000 0.207 46 L C -0.409 175.211 176.870 -2.084 0.000 1.049 46 L CA 0.038 54.028 54.840 -1.417 0.000 0.866 46 L CB -0.055 41.540 42.059 -0.774 0.000 1.264 46 L HN 0.304 nan 8.230 nan 0.000 0.483 47 F N -1.980 117.250 119.950 -1.201 0.000 2.693 47 F HA 0.507 5.666 4.527 1.053 0.000 0.309 47 F C -0.698 175.165 175.800 0.106 0.000 1.129 47 F CA -0.839 56.830 58.000 -0.552 0.000 0.948 47 F CB 1.959 40.887 39.000 -0.118 0.000 1.315 47 F HN -0.498 nan 8.300 nan 0.000 0.447 48 T N 3.328 118.279 114.554 0.661 0.000 3.187 48 T HA 0.567 5.590 4.350 1.122 0.000 0.328 48 T C -1.549 173.476 174.700 0.542 0.000 0.951 48 T CA -0.361 62.128 62.100 0.649 0.000 1.049 48 T CB 0.758 70.056 68.868 0.716 0.000 1.015 48 T HN 0.202 nan 8.240 nan 0.000 0.461 49 L N 2.899 124.343 121.223 0.367 0.000 2.346 49 L HA 0.665 5.678 4.340 1.122 0.000 0.274 49 L C 1.119 178.017 176.870 0.046 0.000 1.007 49 L CA -0.645 54.325 54.840 0.217 0.000 0.818 49 L CB 1.771 43.894 42.059 0.107 0.000 1.284 49 L HN 0.419 nan 8.230 nan 0.000 0.424 50 R N 0.786 121.172 120.500 -0.190 0.000 2.144 50 R HA 0.235 5.248 4.340 1.122 0.000 0.195 50 R C 0.214 176.301 176.300 -0.354 0.000 1.077 50 R CA 0.649 56.402 56.100 -0.579 0.000 1.120 50 R CB 0.474 29.862 30.300 -1.521 0.000 1.060 50 R HN 0.745 nan 8.270 nan 0.000 0.520 51 S N 1.801 117.357 115.700 -0.241 0.000 2.578 51 S HA 0.560 5.704 4.470 1.122 0.000 0.283 51 S C -2.700 171.847 174.600 -0.087 0.000 1.195 51 S CA -1.636 56.472 58.200 -0.153 0.000 1.050 51 S CB 2.033 65.160 63.200 -0.120 0.000 1.012 51 S HN -0.014 nan 8.310 nan 0.000 0.511 52 P HA 0.267 nan 4.420 nan 0.000 0.265 52 P C 1.111 178.392 177.300 -0.031 0.000 1.193 52 P CA 1.343 64.415 63.100 -0.047 0.000 0.765 52 P CB 0.297 31.971 31.700 -0.044 0.000 0.823 53 G N 1.969 110.756 108.800 -0.021 0.000 2.234 53 G HA2 -0.186 4.447 3.960 1.122 0.000 0.235 53 G HA3 -0.186 4.447 3.960 1.122 0.000 0.235 53 G C -0.147 174.751 174.900 -0.003 0.000 0.997 53 G CA -0.357 44.736 45.100 -0.011 0.000 0.623 53 G HN 0.507 nan 8.290 nan 0.000 0.514 54 D N 1.786 122.184 120.400 -0.003 0.000 2.417 54 D HA 0.493 5.807 4.640 1.122 0.000 0.250 54 D C 0.681 176.986 176.300 0.008 0.000 1.166 54 D CA 0.675 54.685 54.000 0.016 0.000 0.881 54 D CB 1.022 41.838 40.800 0.027 0.000 1.164 54 D HN 0.819 nan 8.370 nan 0.000 0.467 55 K N 0.740 121.150 120.400 0.017 0.000 2.422 55 K HA 0.657 5.651 4.320 1.122 0.000 0.251 55 K C -0.655 175.960 176.600 0.025 0.000 0.933 55 K CA -0.906 55.378 56.287 -0.005 0.000 0.798 55 K CB 2.594 35.093 32.500 -0.002 0.000 1.238 55 K HN 0.126 nan 8.250 nan 0.000 0.428 56 E N 1.873 122.064 120.200 -0.015 0.000 2.331 56 E HA 0.280 5.303 4.350 1.122 0.000 0.275 56 E C -1.125 175.573 176.600 0.162 0.000 0.895 56 E CA -1.001 55.471 56.400 0.120 0.000 0.753 56 E CB 2.646 32.534 29.700 0.313 0.000 1.216 56 E HN 0.579 nan 8.360 nan 0.000 0.434 57 V N -0.458 119.615 119.914 0.265 0.000 3.019 57 V HA 0.831 5.625 4.120 1.122 0.000 0.317 57 V C -0.596 175.685 176.094 0.312 0.000 1.094 57 V CA -0.613 61.842 62.300 0.258 0.000 1.000 57 V CB 2.055 33.956 31.823 0.131 0.000 1.060 57 V HN 0.686 nan 8.190 nan 0.000 0.443 58 K N 1.519 122.075 120.400 0.260 0.000 2.560 58 K HA 0.381 5.374 4.320 1.122 0.000 0.276 58 K C -1.388 175.293 176.600 0.135 0.000 1.025 58 K CA -0.165 56.185 56.287 0.106 0.000 0.974 58 K CB 1.754 34.157 32.500 -0.162 0.000 1.347 58 K HN 0.954 nan 8.250 nan 0.000 0.447 59 S N 3.656 119.391 115.700 0.058 0.000 2.489 59 S HA 0.654 5.797 4.470 1.122 0.000 0.291 59 S C -0.740 173.874 174.600 0.023 0.000 1.151 59 S CA -0.666 57.552 58.200 0.030 0.000 1.082 59 S CB 1.071 64.272 63.200 0.001 0.000 1.019 59 S HN 0.432 nan 8.310 nan 0.000 0.492 60 L N 2.380 123.612 121.223 0.015 0.000 2.322 60 L HA 0.584 5.597 4.340 1.122 0.000 0.252 60 L C -2.564 174.298 176.870 -0.014 0.000 1.055 60 L CA -2.090 52.762 54.840 0.020 0.000 0.849 60 L CB 1.004 43.119 42.059 0.093 0.000 1.446 60 L HN 0.353 nan 8.230 nan 0.000 0.416 61 P HA 0.343 nan 4.420 nan 0.000 0.270 61 P C 0.370 177.652 177.300 -0.029 0.000 1.242 61 P CA 0.627 63.716 63.100 -0.017 0.000 0.768 61 P CB 0.649 32.346 31.700 -0.006 0.000 0.820 62 G N 2.085 110.852 108.800 -0.055 0.000 2.194 62 G HA2 0.072 4.705 3.960 1.122 0.000 0.236 62 G HA3 0.072 4.705 3.960 1.122 0.000 0.236 62 G C 0.102 174.918 174.900 -0.140 0.000 0.987 62 G CA -0.081 44.975 45.100 -0.073 0.000 0.635 62 G HN 0.936 nan 8.290 nan 0.000 0.520 63 A N -0.785 121.911 122.820 -0.208 0.000 2.586 63 A HA 0.564 5.558 4.320 1.122 0.000 0.298 63 A C -1.877 175.407 177.584 -0.499 0.000 1.013 63 A CA -0.173 51.624 52.037 -0.400 0.000 0.707 63 A CB 0.749 19.390 19.000 -0.598 0.000 1.276 63 A HN 0.224 nan 8.150 nan 0.000 0.414 64 D N 0.552 120.670 120.400 -0.470 0.000 2.192 64 D HA 0.654 5.967 4.640 1.122 0.000 0.246 64 D C -1.169 174.899 176.300 -0.387 0.000 1.042 64 D CA 0.551 54.368 54.000 -0.305 0.000 0.847 64 D CB 1.240 41.952 40.800 -0.146 0.000 1.186 64 D HN 0.416 nan 8.370 nan 0.000 0.461 65 Y N 0.408 120.717 120.300 0.015 0.000 2.562 65 Y HA 0.541 5.793 4.550 1.170 0.000 0.343 65 Y C -0.182 175.739 175.900 0.035 0.000 1.025 65 Y CA -1.240 56.877 58.100 0.029 0.000 1.082 65 Y CB 2.071 40.624 38.460 0.155 0.000 1.264 65 Y HN 0.125 nan 8.280 nan 0.000 0.478 66 L N 2.422 123.704 121.223 0.098 0.000 2.489 66 L HA 0.709 5.723 4.340 1.122 0.000 0.257 66 L C -0.793 175.947 176.870 -0.217 0.000 1.215 66 L CA -0.378 54.433 54.840 -0.048 0.000 0.915 66 L CB 0.341 42.385 42.059 -0.024 0.000 1.146 66 L HN 0.670 nan 8.230 nan 0.000 0.494 67 A N 2.091 124.558 122.820 -0.587 0.000 2.388 67 A HA 0.808 5.801 4.320 1.122 0.000 0.257 67 A C -0.129 177.278 177.584 -0.295 0.000 1.095 67 A CA 0.105 51.801 52.037 -0.567 0.000 0.791 67 A CB 0.247 18.515 19.000 -1.220 0.000 1.029 67 A HN 0.610 nan 8.150 nan 0.000 0.489 68 T N 1.251 115.739 114.554 -0.110 0.000 2.993 68 T HA 0.513 5.536 4.350 1.122 0.000 0.312 68 T C -0.505 174.183 174.700 -0.020 0.000 1.115 68 T CA -0.625 61.440 62.100 -0.058 0.000 1.027 68 T CB 1.427 70.273 68.868 -0.037 0.000 1.116 68 T HN 0.706 nan 8.240 nan 0.000 0.464 69 R N 2.146 122.631 120.500 -0.024 0.000 2.215 69 R HA 0.575 5.589 4.340 1.122 0.000 0.336 69 R C 0.528 176.814 176.300 -0.024 0.000 0.996 69 R CA -0.390 55.694 56.100 -0.027 0.000 0.847 69 R CB 0.074 30.350 30.300 -0.039 0.000 1.127 69 R HN 0.514 nan 8.270 nan 0.000 0.465 70 V N 1.746 121.648 119.914 -0.019 0.000 2.426 70 V HA 0.129 4.922 4.120 1.122 0.000 0.242 70 V C 0.987 177.067 176.094 -0.023 0.000 1.036 70 V CA 1.290 63.580 62.300 -0.016 0.000 1.044 70 V CB -0.507 31.312 31.823 -0.007 0.000 0.688 70 V HN 0.891 nan 8.190 nan 0.000 0.462 71 T N -3.335 111.201 114.554 -0.029 0.000 2.778 71 T HA 0.305 5.329 4.350 1.122 0.000 0.293 71 T C 0.026 174.697 174.700 -0.048 0.000 1.144 71 T CA -0.195 61.884 62.100 -0.034 0.000 1.010 71 T CB 1.731 70.585 68.868 -0.025 0.000 1.325 71 T HN 0.057 nan 8.240 nan 0.000 0.515 72 D N 0.906 121.275 120.400 -0.051 0.000 2.309 72 D HA -0.002 5.312 4.640 1.122 0.000 0.212 72 D C 1.758 178.022 176.300 -0.060 0.000 0.968 72 D CA 1.850 55.811 54.000 -0.065 0.000 0.882 72 D CB -0.310 40.456 40.800 -0.057 0.000 0.918 72 D HN 0.815 nan 8.370 nan 0.000 0.503 73 T N -2.990 111.537 114.554 -0.045 0.000 3.004 73 T HA 0.113 5.136 4.350 1.122 0.000 0.266 73 T C 0.540 175.218 174.700 -0.036 0.000 0.986 73 T CA -0.505 61.572 62.100 -0.039 0.000 0.902 73 T CB 0.900 69.753 68.868 -0.026 0.000 1.118 73 T HN 0.052 nan 8.240 nan 0.000 0.522 74 E N 1.186 121.367 120.200 -0.033 0.000 2.155 74 E HA 0.521 5.544 4.350 1.122 0.000 0.264 74 E C -1.684 174.901 176.600 -0.025 0.000 0.886 74 E CA -0.969 55.418 56.400 -0.021 0.000 0.752 74 E CB 1.234 30.932 29.700 -0.003 0.000 1.133 74 E HN 0.184 nan 8.360 nan 0.000 0.414 75 L N 4.975 126.178 121.223 -0.034 0.000 2.305 75 L HA 0.506 5.519 4.340 1.122 0.000 0.284 75 L C -0.908 176.029 176.870 0.112 0.000 1.013 75 L CA -0.251 54.570 54.840 -0.031 0.000 0.819 75 L CB 1.140 43.082 42.059 -0.194 0.000 1.227 75 L HN 0.546 nan 8.230 nan 0.000 0.417 76 R N 3.916 124.510 120.500 0.156 0.000 2.720 76 R HA 0.827 5.841 4.340 1.122 0.000 0.272 76 R C -1.627 174.840 176.300 0.278 0.000 0.991 76 R CA -1.041 55.189 56.100 0.216 0.000 1.010 76 R CB 1.862 32.214 30.300 0.087 0.000 1.141 76 R HN 0.580 nan 8.270 nan 0.000 0.494 77 L N 1.666 122.974 121.223 0.142 0.000 2.580 77 L HA 0.228 5.241 4.340 1.122 0.000 0.266 77 L C -1.722 175.073 176.870 -0.125 0.000 0.955 77 L CA -0.249 54.518 54.840 -0.123 0.000 0.886 77 L CB 1.926 43.578 42.059 -0.678 0.000 1.263 77 L HN 0.673 nan 8.230 nan 0.000 0.406 78 Q N 4.140 123.889 119.800 -0.085 0.000 2.357 78 Q HA 0.640 5.653 4.340 1.122 0.000 0.266 78 Q C -1.174 174.793 176.000 -0.055 0.000 1.021 78 Q CA -0.793 54.970 55.803 -0.067 0.000 0.784 78 Q CB 2.121 30.829 28.738 -0.050 0.000 1.243 78 Q HN 0.589 nan 8.270 nan 0.000 0.465 79 V N 2.268 122.133 119.914 -0.081 0.000 2.364 79 V HA 0.862 5.655 4.120 1.122 0.000 0.272 79 V C -0.523 175.467 176.094 -0.174 0.000 1.036 79 V CA 0.020 62.227 62.300 -0.155 0.000 0.880 79 V CB 0.220 31.941 31.823 -0.170 0.000 0.991 79 V HN 0.943 nan 8.190 nan 0.000 0.460 80 A N 4.901 127.609 122.820 -0.187 0.000 2.288 80 A HA 0.666 5.659 4.320 1.122 0.000 0.328 80 A C 0.806 178.289 177.584 -0.169 0.000 1.123 80 A CA -0.378 51.572 52.037 -0.145 0.000 0.861 80 A CB 0.440 19.377 19.000 -0.104 0.000 1.272 80 A HN 1.295 nan 8.150 nan 0.000 0.490 81 N N -0.854 117.770 118.700 -0.125 0.000 2.678 81 N HA -0.159 5.254 4.740 1.122 0.000 0.249 81 N C 0.005 175.434 175.510 -0.136 0.000 1.119 81 N CA 1.344 54.324 53.050 -0.116 0.000 0.718 81 N CB -1.205 37.217 38.487 -0.107 0.000 1.060 81 N HN 0.805 nan 8.380 nan 0.000 0.552 82 M N 1.127 120.636 119.600 -0.152 0.000 2.574 82 M HA -0.038 5.115 4.480 1.122 0.000 0.349 82 M C 1.223 177.462 176.300 -0.102 0.000 1.735 82 M CA 0.740 55.950 55.300 -0.151 0.000 1.178 82 M CB 0.216 32.729 32.600 -0.146 0.000 2.070 82 M HN 0.255 nan 8.290 nan 0.000 0.460 83 S N 2.936 118.581 115.700 -0.092 0.000 2.539 83 S HA 0.212 5.355 4.470 1.122 0.000 0.221 83 S C 0.122 174.694 174.600 -0.048 0.000 0.987 83 S CA -0.367 57.795 58.200 -0.063 0.000 0.929 83 S CB 0.484 63.650 63.200 -0.056 0.000 0.832 83 S HN 0.781 nan 8.310 nan 0.000 0.492 84 Q N 0.480 120.249 119.800 -0.052 0.000 2.416 84 Q HA 0.661 5.674 4.340 1.122 0.000 0.281 84 Q C -0.350 175.633 176.000 -0.030 0.000 1.067 84 Q CA -0.199 55.584 55.803 -0.032 0.000 0.809 84 Q CB 1.828 30.550 28.738 -0.027 0.000 1.418 84 Q HN 0.321 nan 8.270 nan 0.000 0.411 85 G N 1.697 110.490 108.800 -0.011 0.000 2.467 85 G HA2 0.587 5.220 3.960 1.122 0.000 0.257 85 G HA3 0.587 5.220 3.960 1.122 0.000 0.257 85 G C -1.067 173.831 174.900 -0.003 0.000 1.227 85 G CA -0.350 44.748 45.100 -0.003 0.000 0.835 85 G HN 0.694 nan 8.290 nan 0.000 0.556 86 R N 0.072 120.566 120.500 -0.009 0.000 2.563 86 R HA 0.524 5.537 4.340 1.122 0.000 0.262 86 R C -0.817 175.453 176.300 -0.050 0.000 1.128 86 R CA -0.858 55.234 56.100 -0.014 0.000 0.969 86 R CB 0.926 31.232 30.300 0.010 0.000 1.251 86 R HN 0.538 nan 8.270 nan 0.000 0.442 91 Y N 0.542 121.090 120.300 0.414 0.000 2.393 91 Y HA 0.652 5.855 4.550 1.088 0.000 0.341 91 Y C -0.066 176.235 175.900 0.669 0.000 0.988 91 Y CA -0.639 57.760 58.100 0.499 0.000 1.078 91 Y CB 2.174 40.923 38.460 0.481 0.000 1.203 91 Y HN 0.664 nan 8.280 nan 0.000 0.453 92 c N 3.744 122.666 118.600 0.536 0.000 2.322 92 c HA 0.819 6.063 4.570 1.122 0.000 0.324 92 c C -0.092 173.992 174.090 -0.010 0.000 1.284 92 c CA -0.179 56.128 56.329 -0.037 0.000 1.606 92 c CB -0.769 41.447 42.510 -0.490 0.000 2.251 92 c HN 0.911 nan 8.230 nan 0.000 0.502 93 T N 3.143 117.660 114.554 -0.062 0.000 2.907 93 T HA 0.788 5.812 4.350 1.122 0.000 0.292 93 T C -0.235 174.426 174.700 -0.065 0.000 1.043 93 T CA -0.578 61.447 62.100 -0.125 0.000 1.003 93 T CB 0.928 69.601 68.868 -0.325 0.000 1.084 93 T HN 1.298 nan 8.240 nan 0.000 0.483 94 C N 0.767 120.042 119.300 -0.041 0.000 2.707 94 C HA 1.019 6.152 4.460 1.122 0.000 0.313 94 C C -0.151 174.868 174.990 0.048 0.000 1.209 94 C CA -0.493 58.539 59.018 0.023 0.000 1.635 94 C CB 0.880 28.627 27.740 0.012 0.000 2.206 94 C HN 1.397 nan 8.230 nan 0.000 0.485 95 S N 0.833 116.618 115.700 0.141 0.000 2.570 95 S HA 0.758 5.901 4.470 1.122 0.000 0.270 95 S C 0.262 175.029 174.600 0.278 0.000 1.149 95 S CA -0.008 58.290 58.200 0.163 0.000 0.837 95 S CB 1.214 64.489 63.200 0.125 0.000 1.124 95 S HN 2.091 nan 8.310 nan 0.000 0.465 96 A N 1.210 124.204 122.820 0.290 0.000 1.855 96 A HA 0.619 5.613 4.320 1.122 0.000 0.215 96 A C 1.178 178.998 177.584 0.393 0.000 1.191 96 A CA 1.340 53.559 52.037 0.302 0.000 0.613 96 A CB -1.053 18.105 19.000 0.263 0.000 0.829 96 A HN 1.821 nan 8.150 nan 0.000 0.442 97 A N -2.267 120.681 122.820 0.213 0.000 2.413 97 A HA 0.654 5.647 4.320 1.122 0.000 0.307 97 A C -1.935 175.396 177.584 -0.421 0.000 1.087 97 A CA -1.466 50.499 52.037 -0.120 0.000 0.750 97 A CB 0.556 19.513 19.000 -0.072 0.000 1.296 97 A HN -0.007 nan 8.150 nan 0.000 0.423 98 P HA -0.225 nan 4.420 nan 0.000 0.222 98 P C 0.292 177.399 177.300 -0.322 0.000 1.155 98 P CA 2.159 64.779 63.100 -0.800 0.000 0.890 98 P CB 0.100 31.256 31.700 -0.906 0.000 0.790 99 D N -3.462 116.819 120.400 -0.198 0.000 2.895 99 D HA 0.037 5.350 4.640 1.122 0.000 0.258 99 D C -0.248 176.131 176.300 0.130 0.000 1.311 99 D CA -0.421 53.546 54.000 -0.055 0.000 0.843 99 D CB -0.438 40.326 40.800 -0.060 0.000 1.055 99 D HN 0.279 nan 8.370 nan 0.000 0.486 100 W N 0.465 121.688 121.300 -0.128 0.000 3.066 100 W HA 0.476 5.807 4.660 1.119 0.000 0.330 100 W C -0.389 176.091 176.519 -0.066 0.000 1.253 100 W CA -0.629 56.666 57.345 -0.082 0.000 1.187 100 W CB 1.618 31.037 29.460 -0.069 0.000 1.434 100 W HN -0.038 nan 8.180 nan 0.000 0.572 101 G N 1.041 109.443 108.800 -0.663 0.000 2.441 101 G HA2 0.375 5.008 3.960 1.122 0.000 0.258 101 G HA3 0.375 5.008 3.960 1.122 0.000 0.258 101 G C 0.303 175.158 174.900 -0.076 0.000 1.487 101 G CA 0.741 45.594 45.100 -0.411 0.000 1.058 101 G HN 0.688 nan 8.290 nan 0.000 0.552 102 A N -1.444 121.348 122.820 -0.047 0.000 2.179 102 A HA 0.384 5.377 4.320 1.122 0.000 0.224 102 A C 2.145 179.816 177.584 0.145 0.000 1.759 102 A CA 1.590 53.676 52.037 0.081 0.000 0.688 102 A CB -0.581 18.430 19.000 0.018 0.000 1.342 102 A HN 0.958 nan 8.150 nan 0.000 0.543 103 S N -1.283 114.449 115.700 0.052 0.000 2.583 103 S HA 0.612 5.756 4.470 1.122 0.000 0.239 103 S C 0.358 174.989 174.600 0.052 0.000 0.966 103 S CA 0.724 58.972 58.200 0.081 0.000 0.973 103 S CB -0.549 62.661 63.200 0.016 0.000 0.794 103 S HN 1.071 nan 8.310 nan 0.000 0.463 104 A N 0.364 123.154 122.820 -0.051 0.000 3.082 104 A HA 0.600 5.593 4.320 1.122 0.000 0.167 104 A C 0.480 177.574 177.584 -0.817 0.000 1.017 104 A CA 0.198 52.100 52.037 -0.225 0.000 1.746 104 A CB -0.492 18.383 19.000 -0.209 0.000 2.374 104 A HN 0.386 nan 8.150 nan 0.000 0.935 105 T N 0.253 114.450 114.554 -0.596 0.000 2.690 105 T HA 0.068 5.092 4.350 1.122 0.000 0.352 105 T C 0.223 174.741 174.700 -0.302 0.000 1.025 105 T CA 0.582 62.458 62.100 -0.373 0.000 1.142 105 T CB -0.564 68.169 68.868 -0.224 0.000 1.081 105 T HN 0.921 nan 8.240 nan 0.000 0.503 106 L N 3.433 124.489 121.223 -0.277 0.000 2.483 106 L HA 0.348 5.362 4.340 1.122 0.000 0.276 106 L C -0.461 176.171 176.870 -0.397 0.000 1.213 106 L CA 0.306 54.924 54.840 -0.369 0.000 0.843 106 L CB 0.126 41.879 42.059 -0.510 0.000 1.107 106 L HN 0.712 nan 8.230 nan 0.000 0.487 107 Y N 4.028 123.988 120.300 -0.567 0.000 2.350 107 Y HA 0.546 5.770 4.550 1.123 0.000 0.338 107 Y C -1.235 174.312 175.900 -0.588 0.000 0.961 107 Y CA -1.038 56.794 58.100 -0.446 0.000 1.100 107 Y CB 0.976 39.293 38.460 -0.238 0.000 1.179 107 Y HN 0.417 nan 8.280 nan 0.000 0.454 108 F N 4.385 123.822 119.950 -0.855 0.000 2.421 108 F HA 0.647 5.817 4.527 1.070 0.000 0.337 108 F C 0.978 176.224 175.800 -0.923 0.000 1.105 108 F CA -0.187 57.351 58.000 -0.771 0.000 1.049 108 F CB 1.473 39.970 39.000 -0.838 0.000 1.139 108 F HN 0.687 nan 8.300 nan 0.000 0.479 109 G N 0.453 109.111 108.800 -0.238 0.000 2.624 109 G HA2 0.242 4.875 3.960 1.122 0.000 0.217 109 G HA3 0.242 4.875 3.960 1.122 0.000 0.217 109 G C 0.817 175.759 174.900 0.070 0.000 1.506 109 G CA 0.135 45.192 45.100 -0.071 0.000 1.072 109 G HN 0.649 nan 8.290 nan 0.000 0.568 110 S N -1.264 114.550 115.700 0.191 0.000 2.478 110 S HA 0.380 5.524 4.470 1.122 0.000 0.222 110 S C 1.446 176.282 174.600 0.394 0.000 1.008 110 S CA 0.850 59.192 58.200 0.237 0.000 0.928 110 S CB -0.588 62.713 63.200 0.168 0.000 0.781 110 S HN 2.246 nan 8.310 nan 0.000 0.518 111 G N 0.514 109.556 108.800 0.404 0.000 2.877 111 G HA2 -0.150 4.484 3.960 1.122 0.000 0.279 111 G HA3 -0.150 4.484 3.960 1.122 0.000 0.279 111 G C -0.514 174.468 174.900 0.136 0.000 1.431 111 G CA -0.269 45.013 45.100 0.303 0.000 0.883 111 G HN 0.568 nan 8.290 nan 0.000 0.547 112 T N 0.792 115.373 114.554 0.045 0.000 2.772 112 T HA 0.534 5.557 4.350 1.122 0.000 0.288 112 T C 0.607 175.290 174.700 -0.029 0.000 0.994 112 T CA -0.385 61.735 62.100 0.034 0.000 0.951 112 T CB 1.147 70.031 68.868 0.026 0.000 0.933 112 T HN 0.715 nan 8.240 nan 0.000 0.447 113 R N 4.452 124.982 120.500 0.051 0.000 2.202 113 R HA 0.416 5.430 4.340 1.122 0.000 0.334 113 R C -0.846 175.474 176.300 0.034 0.000 1.036 113 R CA -0.525 55.621 56.100 0.075 0.000 0.878 113 R CB 0.182 30.613 30.300 0.219 0.000 1.067 113 R HN 0.566 nan 8.270 nan 0.000 0.457 114 L N 5.820 127.024 121.223 -0.032 0.000 2.295 114 L HA 0.308 5.321 4.340 1.122 0.000 0.281 114 L C 0.857 177.712 176.870 -0.025 0.000 1.018 114 L CA -0.696 54.087 54.840 -0.094 0.000 0.841 114 L CB 1.217 43.206 42.059 -0.116 0.000 1.218 114 L HN 0.814 nan 8.230 nan 0.000 0.424 115 T N 0.786 115.354 114.554 0.024 0.000 2.960 115 T HA 0.366 5.390 4.350 1.122 0.000 0.279 115 T C 0.919 175.630 174.700 0.017 0.000 1.171 115 T CA -0.608 61.542 62.100 0.083 0.000 0.952 115 T CB 0.614 69.621 68.868 0.231 0.000 2.127 115 T HN 0.246 nan 8.240 nan 0.000 0.573 116 L N 0.000 121.215 121.223 -0.014 0.000 2.949 116 L HA 0.000 5.013 4.340 1.122 0.000 0.249 116 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 116 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 116 L HN 0.000 nan 8.230 nan 0.000 0.502