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 3jts_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.175 176.117 0.097 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 1 I CB 0.000 38.010 38.000 0.016 0.000 1.214 2 Q N 2.077 121.945 119.800 0.113 0.000 2.281 2 Q HA 0.560 4.897 4.340 -0.005 0.000 0.263 2 Q C -1.319 174.790 176.000 0.182 0.000 0.989 2 Q CA -0.631 55.293 55.803 0.201 0.000 0.852 2 Q CB 2.589 31.424 28.738 0.162 0.000 1.337 2 Q HN 0.103 nan 8.270 nan 0.000 0.418 3 R N 1.042 121.691 120.500 0.249 0.000 2.574 3 R HA 0.451 4.789 4.340 -0.005 0.000 0.288 3 R C -0.771 175.598 176.300 0.115 0.000 1.004 3 R CA -0.783 55.418 56.100 0.169 0.000 0.895 3 R CB 2.431 32.822 30.300 0.151 0.000 1.191 3 R HN 0.467 nan 8.270 nan 0.000 0.444 4 T N 3.798 118.393 114.554 0.067 0.000 2.897 4 T HA 0.278 4.625 4.350 -0.005 0.000 0.294 4 T C -2.076 172.615 174.700 -0.015 0.000 1.004 4 T CA -1.583 60.513 62.100 -0.007 0.000 1.106 4 T CB 0.679 69.570 68.868 0.038 0.000 0.949 4 T HN 0.312 nan 8.240 nan 0.000 0.520 5 P HA 0.227 nan 4.420 nan 0.000 0.271 5 P C -0.886 176.437 177.300 0.038 0.000 1.216 5 P CA -0.302 62.811 63.100 0.022 0.000 0.776 5 P CB 0.604 32.217 31.700 -0.145 0.000 0.881 6 K N 2.987 123.434 120.400 0.079 0.000 2.201 6 K HA 0.513 4.830 4.320 -0.005 0.000 0.278 6 K C 0.022 176.666 176.600 0.073 0.000 1.027 6 K CA -0.602 55.728 56.287 0.072 0.000 0.909 6 K CB 0.910 33.461 32.500 0.086 0.000 1.062 6 K HN 0.450 nan 8.250 nan 0.000 0.465 7 I N 2.381 123.003 120.570 0.085 0.000 2.433 7 I HA 0.252 4.419 4.170 -0.005 0.000 0.292 7 I C -0.531 175.693 176.117 0.178 0.000 1.001 7 I CA -0.777 60.587 61.300 0.106 0.000 1.119 7 I CB 1.857 39.896 38.000 0.066 0.000 1.289 7 I HN 0.415 nan 8.210 nan 0.000 0.438 8 Q N 4.774 124.738 119.800 0.274 0.000 2.274 8 Q HA 0.551 4.889 4.340 -0.005 0.000 0.268 8 Q C -1.456 174.813 176.000 0.447 0.000 1.015 8 Q CA -0.647 55.381 55.803 0.374 0.000 0.775 8 Q CB 3.340 32.339 28.738 0.435 0.000 1.256 8 Q HN 0.446 nan 8.270 nan 0.000 0.442 9 V N 3.771 123.921 119.914 0.393 0.000 2.483 9 V HA 0.704 4.821 4.120 -0.005 0.000 0.295 9 V C -0.833 175.546 176.094 0.475 0.000 1.035 9 V CA -0.606 61.858 62.300 0.272 0.000 0.896 9 V CB 0.382 32.345 31.823 0.233 0.000 0.986 9 V HN 0.774 nan 8.190 nan 0.000 0.447 10 Y N 1.165 121.519 120.300 0.091 0.000 2.774 10 Y HA 0.656 5.203 4.550 -0.005 0.000 0.346 10 Y C -0.499 175.360 175.900 -0.069 0.000 1.222 10 Y CA -1.268 56.931 58.100 0.165 0.000 1.088 10 Y CB 0.696 39.280 38.460 0.207 0.000 1.354 10 Y HN 0.554 nan 8.280 nan 0.000 0.455 11 S N 1.209 117.051 115.700 0.236 0.000 2.541 11 S HA 0.412 4.880 4.470 -0.005 0.000 0.283 11 S C 0.812 175.546 174.600 0.223 0.000 1.196 11 S CA -0.533 57.739 58.200 0.120 0.000 1.062 11 S CB 2.119 65.489 63.200 0.283 0.000 1.009 11 S HN 1.019 nan 8.310 nan 0.000 0.502 12 R N 1.153 121.728 120.500 0.125 0.000 2.083 12 R HA -0.110 4.227 4.340 -0.005 0.000 0.237 12 R C 0.080 176.291 176.300 -0.148 0.000 1.137 12 R CA 1.373 57.468 56.100 -0.009 0.000 0.951 12 R CB -0.153 30.122 30.300 -0.042 0.000 0.851 12 R HN 0.778 nan 8.270 nan 0.000 0.434 13 H N -0.683 118.496 119.070 0.181 0.000 2.710 13 H HA 0.350 4.904 4.556 -0.004 0.000 0.361 13 H C -2.301 173.121 175.328 0.158 0.000 1.175 13 H CA -2.670 53.462 56.048 0.139 0.000 1.206 13 H CB 1.372 31.197 29.762 0.106 0.000 1.750 13 H HN 0.041 nan 8.280 nan 0.000 0.553 14 P HA 0.029 nan 4.420 nan 0.000 0.264 14 P C -0.599 176.822 177.300 0.201 0.000 1.193 14 P CA 0.005 63.231 63.100 0.210 0.000 0.763 14 P CB 0.267 32.054 31.700 0.144 0.000 0.810 15 A N 3.668 126.633 122.820 0.241 0.000 2.477 15 A HA 0.207 4.525 4.320 -0.005 0.000 0.246 15 A C 0.174 177.827 177.584 0.115 0.000 1.078 15 A CA 0.193 52.362 52.037 0.220 0.000 0.770 15 A CB -0.079 19.167 19.000 0.410 0.000 1.011 15 A HN 0.566 nan 8.150 nan 0.000 0.494 16 E N 1.665 121.896 120.200 0.052 0.000 2.302 16 E HA 0.137 4.484 4.350 -0.005 0.000 0.263 16 E C -1.375 175.218 176.600 -0.011 0.000 0.897 16 E CA -0.757 55.655 56.400 0.020 0.000 0.809 16 E CB 1.081 30.784 29.700 0.004 0.000 1.270 16 E HN 0.755 nan 8.360 nan 0.000 0.410 17 N N 1.647 120.353 118.700 0.010 0.000 2.394 17 N HA 0.116 4.853 4.740 -0.005 0.000 0.282 17 N C 0.852 176.351 175.510 -0.019 0.000 1.351 17 N CA 1.309 54.360 53.050 0.002 0.000 0.936 17 N CB 0.552 39.056 38.487 0.029 0.000 1.274 17 N HN 0.867 nan 8.380 nan 0.000 0.489 18 G N 0.837 109.608 108.800 -0.048 0.000 2.617 18 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.197 18 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.197 18 G C 0.024 174.880 174.900 -0.073 0.000 1.017 18 G CA -0.600 44.471 45.100 -0.048 0.000 0.713 18 G HN 0.452 nan 8.290 nan 0.000 0.481 19 K N 1.708 122.056 120.400 -0.088 0.000 2.249 19 K HA 0.614 4.931 4.320 -0.005 0.000 0.280 19 K C 0.516 177.019 176.600 -0.162 0.000 1.033 19 K CA 0.278 56.504 56.287 -0.101 0.000 0.946 19 K CB 1.495 33.947 32.500 -0.080 0.000 1.005 19 K HN 0.205 nan 8.250 nan 0.000 0.469 20 S N 2.618 118.230 115.700 -0.147 0.000 2.516 20 S HA 0.107 4.574 4.470 -0.005 0.000 0.282 20 S C -0.297 174.176 174.600 -0.211 0.000 1.286 20 S CA -0.201 57.882 58.200 -0.196 0.000 1.066 20 S CB -0.234 62.875 63.200 -0.151 0.000 0.884 20 S HN 0.695 nan 8.310 nan 0.000 0.491 21 N N 2.519 121.029 118.700 -0.318 0.000 2.902 21 N HA 0.567 5.304 4.740 -0.005 0.000 0.268 21 N C -1.853 173.570 175.510 -0.146 0.000 1.450 21 N CA -0.777 52.168 53.050 -0.174 0.000 0.819 21 N CB 0.836 39.202 38.487 -0.202 0.000 1.540 21 N HN 0.468 nan 8.380 nan 0.000 0.545 22 F N 1.014 121.136 119.950 0.287 0.000 2.532 22 F HA 0.510 5.034 4.527 -0.005 0.000 0.321 22 F C -0.454 175.383 175.800 0.063 0.000 1.089 22 F CA -0.709 57.426 58.000 0.225 0.000 0.926 22 F CB 1.624 40.679 39.000 0.093 0.000 1.168 22 F HN 0.227 nan 8.300 nan 0.000 0.459 23 L N 4.670 125.776 121.223 -0.194 0.000 2.298 23 L HA 0.537 4.874 4.340 -0.005 0.000 0.284 23 L C -1.054 175.594 176.870 -0.370 0.000 1.013 23 L CA -0.353 54.069 54.840 -0.696 0.000 0.824 23 L CB 0.530 41.702 42.059 -1.477 0.000 1.221 23 L HN 0.443 nan 8.230 nan 0.000 0.418 24 N N 3.951 122.375 118.700 -0.460 0.000 2.399 24 N HA 0.358 5.095 4.740 -0.005 0.000 0.295 24 N C -1.269 173.988 175.510 -0.422 0.000 1.048 24 N CA -0.344 52.450 53.050 -0.426 0.000 0.886 24 N CB 1.951 40.007 38.487 -0.718 0.000 1.185 24 N HN 0.625 nan 8.380 nan 0.000 0.487 25 c N 3.542 122.076 118.600 -0.111 0.000 2.301 25 c HA 0.399 4.967 4.570 -0.005 0.000 0.323 25 c C -0.792 173.425 174.090 0.212 0.000 1.265 25 c CA -0.762 55.577 56.329 0.016 0.000 1.503 25 c CB -1.327 41.192 42.510 0.015 0.000 2.195 25 c HN 0.686 nan 8.230 nan 0.000 0.477 26 Y N 7.102 127.494 120.300 0.153 0.000 2.434 26 Y HA 0.528 5.076 4.550 -0.003 0.000 0.341 26 Y C 0.043 176.100 175.900 0.261 0.000 0.965 26 Y CA -0.600 57.660 58.100 0.266 0.000 1.205 26 Y CB 0.988 39.673 38.460 0.375 0.000 1.121 26 Y HN 0.688 nan 8.280 nan 0.000 0.507 27 V N 3.636 123.495 119.914 -0.091 0.000 2.439 27 V HA 0.900 5.018 4.120 -0.005 0.000 0.282 27 V C -0.449 175.580 176.094 -0.107 0.000 1.039 27 V CA -0.178 62.082 62.300 -0.067 0.000 0.913 27 V CB 0.816 32.623 31.823 -0.026 0.000 0.983 27 V HN 0.809 nan 8.190 nan 0.000 0.460 28 S N 1.878 117.581 115.700 0.004 0.000 2.556 28 S HA 0.815 5.282 4.470 -0.005 0.000 0.271 28 S C 0.493 175.188 174.600 0.159 0.000 1.135 28 S CA -0.122 58.108 58.200 0.050 0.000 0.858 28 S CB 1.281 64.398 63.200 -0.138 0.000 1.114 28 S HN 2.629 nan 8.310 nan 0.000 0.468 29 G N 0.764 109.614 108.800 0.083 0.000 2.176 29 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.252 29 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.252 29 G C -0.285 174.684 174.900 0.116 0.000 1.024 29 G CA 0.481 45.625 45.100 0.074 0.000 0.755 29 G HN 1.621 nan 8.290 nan 0.000 0.507 30 F N -0.790 119.224 119.950 0.105 0.000 2.440 30 F HA 0.904 5.427 4.527 -0.006 0.000 0.328 30 F C 0.078 176.046 175.800 0.279 0.000 1.070 30 F CA -1.761 56.242 58.000 0.004 0.000 1.011 30 F CB 1.533 40.365 39.000 -0.280 0.000 1.226 30 F HN 0.214 nan 8.300 nan 0.000 0.491 31 H N 1.930 121.212 119.070 0.353 0.000 3.129 31 H HA 0.307 4.859 4.556 -0.006 0.000 0.342 31 H C -3.048 172.557 175.328 0.462 0.000 1.092 31 H CA -1.502 54.794 56.048 0.413 0.000 1.310 31 H CB 3.029 32.952 29.762 0.268 0.000 1.932 31 H HN 0.498 nan 8.280 nan 0.000 0.507 32 P HA 0.011 nan 4.420 nan 0.000 0.302 32 P C 0.661 177.935 177.300 -0.043 0.000 1.301 32 P CA -0.054 62.850 63.100 -0.327 0.000 0.745 32 P CB 0.741 32.299 31.700 -0.237 0.000 1.331 33 S N -2.902 112.526 115.700 -0.452 0.000 2.558 33 S HA 0.013 4.481 4.470 -0.005 0.000 0.217 33 S C 0.413 174.974 174.600 -0.064 0.000 0.975 33 S CA -0.058 57.901 58.200 -0.401 0.000 0.912 33 S CB -0.794 61.687 63.200 -1.199 0.000 0.776 33 S HN 0.257 nan 8.310 nan 0.000 0.526 34 D N 2.141 122.463 120.400 -0.129 0.000 2.348 34 D HA 0.327 4.964 4.640 -0.005 0.000 0.259 34 D C -0.479 175.727 176.300 -0.158 0.000 1.296 34 D CA 0.464 54.375 54.000 -0.148 0.000 0.931 34 D CB 0.525 41.217 40.800 -0.179 0.000 1.067 34 D HN 0.440 nan 8.370 nan 0.000 0.503 35 I N 0.910 121.395 120.570 -0.143 0.000 2.827 35 I HA 0.199 4.366 4.170 -0.005 0.000 0.298 35 I C -1.289 174.707 176.117 -0.202 0.000 1.235 35 I CA -0.767 60.417 61.300 -0.193 0.000 1.021 35 I CB 2.805 40.544 38.000 -0.434 0.000 1.259 35 I HN 0.070 nan 8.210 nan 0.000 0.427 36 E N 6.114 126.184 120.200 -0.216 0.000 2.191 36 E HA 0.560 4.908 4.350 -0.005 0.000 0.263 36 E C -2.007 174.394 176.600 -0.331 0.000 0.881 36 E CA -0.593 55.671 56.400 -0.226 0.000 0.757 36 E CB 2.109 31.716 29.700 -0.155 0.000 1.147 36 E HN 0.395 nan 8.360 nan 0.000 0.414 37 V N 5.193 124.788 119.914 -0.531 0.000 2.409 37 V HA 0.276 4.393 4.120 -0.005 0.000 0.290 37 V C -0.641 175.121 176.094 -0.554 0.000 1.017 37 V CA -0.887 61.001 62.300 -0.686 0.000 0.841 37 V CB 1.615 32.702 31.823 -1.227 0.000 1.003 37 V HN 0.709 nan 8.190 nan 0.000 0.426 38 D N 3.587 123.812 120.400 -0.291 0.000 2.268 38 D HA 0.600 5.237 4.640 -0.005 0.000 0.249 38 D C -0.699 175.527 176.300 -0.124 0.000 1.008 38 D CA -0.394 53.507 54.000 -0.164 0.000 0.939 38 D CB 2.703 43.442 40.800 -0.102 0.000 1.170 38 D HN 0.180 nan 8.370 nan 0.000 0.468 39 L N 1.449 122.630 121.223 -0.069 0.000 2.296 39 L HA 0.374 4.711 4.340 -0.005 0.000 0.286 39 L C -0.274 176.591 176.870 -0.010 0.000 1.023 39 L CA -0.351 54.462 54.840 -0.045 0.000 0.812 39 L CB 1.226 43.252 42.059 -0.055 0.000 1.223 39 L HN 0.151 nan 8.230 nan 0.000 0.421 40 L N 3.669 124.899 121.223 0.012 0.000 2.325 40 L HA 0.571 4.908 4.340 -0.005 0.000 0.279 40 L C 0.015 176.915 176.870 0.050 0.000 1.054 40 L CA -0.610 54.242 54.840 0.022 0.000 0.804 40 L CB 1.381 43.447 42.059 0.012 0.000 1.200 40 L HN 0.531 nan 8.230 nan 0.000 0.436 41 K N 2.994 123.390 120.400 -0.007 0.000 2.545 41 K HA 0.259 4.576 4.320 -0.005 0.000 0.252 41 K C -0.293 176.218 176.600 -0.147 0.000 0.948 41 K CA -0.510 55.696 56.287 -0.135 0.000 0.827 41 K CB 0.845 33.301 32.500 -0.073 0.000 1.128 41 K HN 0.645 nan 8.250 nan 0.000 0.429 42 N N 2.763 121.344 118.700 -0.198 0.000 2.678 42 N HA -0.248 4.490 4.740 -0.005 0.000 0.250 42 N C 0.573 176.048 175.510 -0.060 0.000 1.136 42 N CA 1.765 54.745 53.050 -0.118 0.000 0.757 42 N CB -0.921 37.500 38.487 -0.110 0.000 1.135 42 N HN 1.086 nan 8.380 nan 0.000 0.565 43 G N -1.741 107.032 108.800 -0.045 0.000 2.481 43 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.200 43 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.200 43 G C -0.272 174.616 174.900 -0.019 0.000 1.012 43 G CA 0.110 45.196 45.100 -0.023 0.000 0.676 43 G HN 0.308 nan 8.290 nan 0.000 0.488 44 E N 0.685 120.872 120.200 -0.022 0.000 2.227 44 E HA 0.519 4.867 4.350 -0.005 0.000 0.268 44 E C 0.393 176.987 176.600 -0.010 0.000 0.990 44 E CA -0.833 55.558 56.400 -0.015 0.000 0.856 44 E CB 1.610 31.302 29.700 -0.013 0.000 1.159 44 E HN 0.444 nan 8.360 nan 0.000 0.401 45 R N 1.359 121.854 120.500 -0.009 0.000 2.738 45 R HA 0.124 4.461 4.340 -0.005 0.000 0.268 45 R C -0.152 176.150 176.300 0.004 0.000 1.062 45 R CA -0.351 55.744 56.100 -0.008 0.000 1.158 45 R CB 0.367 30.658 30.300 -0.015 0.000 1.046 45 R HN 0.308 nan 8.270 nan 0.000 0.493 46 I N 3.635 124.210 120.570 0.008 0.000 2.321 46 I HA 0.090 4.257 4.170 -0.005 0.000 0.291 46 I C 1.227 177.352 176.117 0.012 0.000 0.998 46 I CA -0.282 61.029 61.300 0.018 0.000 1.227 46 I CB 1.286 39.300 38.000 0.023 0.000 1.368 46 I HN 0.731 nan 8.210 nan 0.000 0.466 47 E N 3.724 123.932 120.200 0.014 0.000 2.058 47 E HA -0.193 4.154 4.350 -0.005 0.000 0.194 47 E C 0.716 177.322 176.600 0.011 0.000 0.997 47 E CA 1.345 57.751 56.400 0.011 0.000 0.801 47 E CB 0.075 29.781 29.700 0.010 0.000 0.746 47 E HN 0.333 nan 8.360 nan 0.000 0.450 48 K N 1.358 121.765 120.400 0.011 0.000 2.266 48 K HA 0.260 4.577 4.320 -0.005 0.000 0.274 48 K C -1.384 175.212 176.600 -0.007 0.000 1.090 48 K CA -0.347 55.942 56.287 0.003 0.000 0.925 48 K CB 0.608 33.112 32.500 0.008 0.000 1.225 48 K HN -0.240 nan 8.250 nan 0.000 0.458 49 V N 4.615 124.520 119.914 -0.015 0.000 2.612 49 V HA 0.301 4.418 4.120 -0.005 0.000 0.301 49 V C -0.582 175.452 176.094 -0.099 0.000 1.059 49 V CA -0.824 61.456 62.300 -0.034 0.000 0.886 49 V CB 1.775 33.627 31.823 0.048 0.000 1.007 49 V HN 0.803 nan 8.190 nan 0.000 0.426 50 E N 3.132 123.122 120.200 -0.350 0.000 2.254 50 E HA 0.737 5.084 4.350 -0.005 0.000 0.261 50 E C -1.027 175.163 176.600 -0.684 0.000 1.051 50 E CA -0.667 55.392 56.400 -0.568 0.000 0.902 50 E CB 1.677 30.925 29.700 -0.752 0.000 1.168 50 E HN 0.940 nan 8.360 nan 0.000 0.423 51 H N -2.599 116.148 119.070 -0.539 0.000 2.990 51 H HA 0.441 4.994 4.556 -0.004 0.000 0.343 51 H C -1.058 174.198 175.328 -0.120 0.000 1.270 51 H CA -1.109 54.653 56.048 -0.476 0.000 1.118 51 H CB 0.644 29.706 29.762 -1.166 0.000 1.861 51 H HN 0.406 nan 8.280 nan 0.000 0.544 52 S N 0.212 116.008 115.700 0.160 0.000 2.632 52 S HA 0.197 4.664 4.470 -0.005 0.000 0.267 52 S C -0.364 174.333 174.600 0.161 0.000 1.276 52 S CA -0.886 57.403 58.200 0.149 0.000 0.998 52 S CB 0.590 63.891 63.200 0.169 0.000 0.953 52 S HN 0.653 nan 8.310 nan 0.000 0.547 53 D N 0.861 121.311 120.400 0.083 0.000 2.414 53 D HA 0.129 4.766 4.640 -0.005 0.000 0.242 53 D C 0.200 176.540 176.300 0.067 0.000 1.129 53 D CA -0.256 53.790 54.000 0.077 0.000 0.885 53 D CB 0.414 41.237 40.800 0.037 0.000 1.198 53 D HN 0.421 nan 8.370 nan 0.000 0.437 54 L N 1.837 123.111 121.223 0.084 0.000 2.525 54 L HA 0.087 4.424 4.340 -0.005 0.000 0.278 54 L C 0.269 177.158 176.870 0.031 0.000 1.218 54 L CA 1.079 55.969 54.840 0.083 0.000 0.878 54 L CB 0.496 42.635 42.059 0.133 0.000 1.127 54 L HN 0.366 nan 8.230 nan 0.000 0.492 55 S N 3.144 118.790 115.700 -0.090 0.000 2.643 55 S HA 0.818 5.286 4.470 -0.005 0.000 0.270 55 S C -1.376 173.017 174.600 -0.345 0.000 1.166 55 S CA -0.494 57.540 58.200 -0.277 0.000 0.815 55 S CB 0.754 63.697 63.200 -0.428 0.000 1.139 55 S HN 0.543 nan 8.310 nan 0.000 0.472 56 F N -0.232 119.550 119.950 -0.281 0.000 2.613 56 F HA 0.818 5.343 4.527 -0.003 0.000 0.310 56 F C -0.018 175.854 175.800 0.121 0.000 1.085 56 F CA -0.946 56.931 58.000 -0.206 0.000 0.945 56 F CB 0.894 39.592 39.000 -0.503 0.000 1.298 56 F HN 0.396 nan 8.300 nan 0.000 0.455 57 S N 0.588 116.503 115.700 0.358 0.000 2.606 57 S HA 0.118 4.585 4.470 -0.005 0.000 0.257 57 S C 1.017 175.619 174.600 0.002 0.000 1.327 57 S CA -0.460 57.836 58.200 0.160 0.000 0.984 57 S CB 0.538 63.792 63.200 0.091 0.000 0.941 57 S HN 0.803 nan 8.310 nan 0.000 0.576 58 K N 0.648 120.980 120.400 -0.113 0.000 2.555 58 K HA -0.046 4.272 4.320 -0.005 0.000 0.193 58 K C 0.103 176.463 176.600 -0.400 0.000 1.032 58 K CA 0.988 57.124 56.287 -0.253 0.000 1.004 58 K CB -0.291 32.093 32.500 -0.193 0.000 0.804 58 K HN 0.592 nan 8.250 nan 0.000 0.496 59 D N -0.574 119.655 120.400 -0.285 0.000 2.462 59 D HA -0.057 4.580 4.640 -0.005 0.000 0.221 59 D C -0.424 175.780 176.300 -0.160 0.000 1.173 59 D CA -0.583 53.254 54.000 -0.272 0.000 0.831 59 D CB -0.443 40.303 40.800 -0.089 0.000 1.001 59 D HN 0.442 nan 8.370 nan 0.000 0.499 60 W N 0.629 121.919 121.300 -0.016 0.000 2.279 60 W HA -0.249 4.409 4.660 -0.003 0.000 0.275 60 W C 0.116 176.449 176.519 -0.310 0.000 1.083 60 W CA 0.310 57.523 57.345 -0.219 0.000 0.504 60 W CB -2.447 26.853 29.460 -0.266 0.000 2.112 60 W HN 0.224 nan 8.180 nan 0.000 1.261 61 S N 0.498 116.203 115.700 0.007 0.000 2.457 61 S HA 0.689 5.156 4.470 -0.005 0.000 0.289 61 S C -0.122 174.410 174.600 -0.114 0.000 1.163 61 S CA -0.888 57.290 58.200 -0.037 0.000 1.078 61 S CB 0.694 63.914 63.200 0.033 0.000 0.987 61 S HN 0.081 nan 8.310 nan 0.000 0.482 62 F N 2.508 122.306 119.950 -0.254 0.000 2.490 62 F HA 0.436 4.961 4.527 -0.005 0.000 0.336 62 F C 0.356 175.835 175.800 -0.536 0.000 1.178 62 F CA -0.163 57.552 58.000 -0.474 0.000 1.301 62 F CB 0.419 38.928 39.000 -0.817 0.000 1.175 62 F HN 0.764 nan 8.300 nan 0.000 0.593 63 Y N -0.212 120.077 120.300 -0.018 0.000 2.482 63 Y HA 0.752 5.299 4.550 -0.004 0.000 0.334 63 Y C -2.089 173.961 175.900 0.251 0.000 1.091 63 Y CA -1.716 56.436 58.100 0.088 0.000 1.027 63 Y CB 0.680 39.157 38.460 0.027 0.000 1.306 63 Y HN 0.462 nan 8.280 nan 0.000 0.446 64 L N 4.318 125.791 121.223 0.416 0.000 2.388 64 L HA 0.576 4.913 4.340 -0.005 0.000 0.264 64 L C -1.483 175.641 176.870 0.422 0.000 0.998 64 L CA -1.286 53.766 54.840 0.354 0.000 0.817 64 L CB 2.448 44.701 42.059 0.323 0.000 1.338 64 L HN 0.742 nan 8.230 nan 0.000 0.414 65 L N 2.524 123.979 121.223 0.387 0.000 2.294 65 L HA 0.462 4.799 4.340 -0.005 0.000 0.283 65 L C -1.168 175.906 176.870 0.339 0.000 1.015 65 L CA 0.006 55.101 54.840 0.425 0.000 0.831 65 L CB 0.558 42.823 42.059 0.343 0.000 1.217 65 L HN 0.235 nan 8.230 nan 0.000 0.420 66 Y N 5.541 126.002 120.300 0.269 0.000 2.308 66 Y HA 0.560 5.107 4.550 -0.005 0.000 0.329 66 Y C -0.536 175.490 175.900 0.210 0.000 1.111 66 Y CA 0.084 58.303 58.100 0.197 0.000 1.179 66 Y CB 1.166 39.663 38.460 0.062 0.000 1.201 66 Y HN 0.583 nan 8.280 nan 0.000 0.483 67 Y N -0.521 119.831 120.300 0.088 0.000 2.480 67 Y HA 0.632 5.179 4.550 -0.005 0.000 0.329 67 Y C -1.055 174.893 175.900 0.081 0.000 1.127 67 Y CA -1.265 56.844 58.100 0.016 0.000 1.037 67 Y CB 1.307 39.728 38.460 -0.064 0.000 1.320 67 Y HN 0.528 nan 8.280 nan 0.000 0.446 68 T N 1.661 116.313 114.554 0.163 0.000 2.896 68 T HA 0.331 4.678 4.350 -0.005 0.000 0.297 68 T C -1.327 173.526 174.700 0.254 0.000 1.108 68 T CA -0.660 61.533 62.100 0.155 0.000 1.004 68 T CB 1.763 70.636 68.868 0.008 0.000 1.159 68 T HN 0.911 nan 8.240 nan 0.000 0.499 69 E N 1.939 122.221 120.200 0.136 0.000 2.383 69 E HA 0.505 4.853 4.350 -0.005 0.000 0.264 69 E C -0.905 175.726 176.600 0.052 0.000 1.050 69 E CA -0.405 55.870 56.400 -0.209 0.000 0.896 69 E CB 0.400 29.922 29.700 -0.297 0.000 0.982 69 E HN 0.460 nan 8.360 nan 0.000 0.424 70 F N -0.392 119.370 119.950 -0.314 0.000 2.817 70 F HA 0.455 4.980 4.527 -0.004 0.000 0.317 70 F C -1.648 174.046 175.800 -0.177 0.000 1.168 70 F CA -1.233 56.645 58.000 -0.204 0.000 0.911 70 F CB 1.212 40.063 39.000 -0.249 0.000 1.337 70 F HN 0.137 nan 8.300 nan 0.000 0.464 71 T N 3.313 117.643 114.554 -0.372 0.000 3.038 71 T HA 0.417 4.764 4.350 -0.005 0.000 0.344 71 T C -2.920 171.589 174.700 -0.318 0.000 1.054 71 T CA -0.964 60.881 62.100 -0.426 0.000 1.092 71 T CB 1.022 69.785 68.868 -0.174 0.000 1.031 71 T HN 0.512 nan 8.240 nan 0.000 0.482 72 P HA 0.115 nan 4.420 nan 0.000 0.265 72 P C 0.171 177.530 177.300 0.098 0.000 1.187 72 P CA 0.099 63.168 63.100 -0.051 0.000 0.766 72 P CB 0.569 32.268 31.700 -0.002 0.000 0.820 73 T N -2.035 112.658 114.554 0.233 0.000 2.927 73 T HA 0.235 4.583 4.350 -0.005 0.000 0.286 73 T C 0.978 175.766 174.700 0.147 0.000 1.040 73 T CA -0.635 61.554 62.100 0.147 0.000 1.010 73 T CB 1.600 70.545 68.868 0.128 0.000 1.177 73 T HN 0.420 nan 8.240 nan 0.000 0.546 74 E N -0.073 120.181 120.200 0.090 0.000 2.427 74 E HA 0.012 4.359 4.350 -0.005 0.000 0.196 74 E C 1.245 177.885 176.600 0.067 0.000 1.028 74 E CA 0.653 57.094 56.400 0.069 0.000 0.864 74 E CB -0.014 29.711 29.700 0.042 0.000 0.813 74 E HN 0.706 nan 8.360 nan 0.000 0.514 75 K N -0.925 119.519 120.400 0.075 0.000 2.553 75 K HA 0.195 4.512 4.320 -0.005 0.000 0.205 75 K C -0.638 175.989 176.600 0.046 0.000 1.168 75 K CA -0.463 55.855 56.287 0.052 0.000 1.043 75 K CB 0.540 33.058 32.500 0.030 0.000 0.967 75 K HN -0.161 nan 8.250 nan 0.000 0.585 76 D N 3.229 123.677 120.400 0.080 0.000 2.312 76 D HA 0.129 4.766 4.640 -0.005 0.000 0.252 76 D C -0.734 175.566 176.300 -0.001 0.000 1.150 76 D CA 0.143 54.132 54.000 -0.018 0.000 0.870 76 D CB 1.263 42.046 40.800 -0.028 0.000 1.153 76 D HN 0.167 nan 8.370 nan 0.000 0.457 77 E N 2.277 122.416 120.200 -0.102 0.000 2.109 77 E HA 0.264 4.611 4.350 -0.005 0.000 0.278 77 E C -0.589 175.968 176.600 -0.070 0.000 0.954 77 E CA -0.553 55.857 56.400 0.017 0.000 0.779 77 E CB 1.040 30.754 29.700 0.023 0.000 1.093 77 E HN 0.369 nan 8.360 nan 0.000 0.401 78 Y N 1.286 121.750 120.300 0.273 0.000 2.534 78 Y HA 0.723 5.270 4.550 -0.005 0.000 0.329 78 Y C 0.477 176.487 175.900 0.185 0.000 1.154 78 Y CA -0.632 57.584 58.100 0.193 0.000 1.192 78 Y CB 1.823 40.369 38.460 0.144 0.000 1.275 78 Y HN 0.605 nan 8.280 nan 0.000 0.491 79 A N -0.119 122.851 122.820 0.250 0.000 2.467 79 A HA 0.636 4.953 4.320 -0.005 0.000 0.301 79 A C -2.016 175.614 177.584 0.075 0.000 1.126 79 A CA -0.708 51.429 52.037 0.167 0.000 0.632 79 A CB 0.942 20.015 19.000 0.121 0.000 1.331 79 A HN 0.810 nan 8.150 nan 0.000 0.482 80 c N 0.448 119.079 118.600 0.052 0.000 2.431 80 c HA 0.823 5.390 4.570 -0.005 0.000 0.321 80 c C -0.302 173.776 174.090 -0.020 0.000 1.202 80 c CA -0.416 55.912 56.329 -0.003 0.000 1.398 80 c CB 0.448 42.958 42.510 -0.001 0.000 2.047 80 c HN 0.868 nan 8.230 nan 0.000 0.465 81 R N 4.812 125.278 120.500 -0.057 0.000 2.343 81 R HA 0.780 5.118 4.340 -0.005 0.000 0.320 81 R C -1.663 174.570 176.300 -0.112 0.000 0.956 81 R CA -0.310 55.752 56.100 -0.064 0.000 0.836 81 R CB 1.431 31.699 30.300 -0.054 0.000 1.151 81 R HN 0.648 nan 8.270 nan 0.000 0.450 82 V N 4.397 124.251 119.914 -0.100 0.000 2.540 82 V HA 0.370 4.487 4.120 -0.005 0.000 0.302 82 V C -0.625 175.408 176.094 -0.102 0.000 1.035 82 V CA -0.850 61.366 62.300 -0.139 0.000 0.873 82 V CB 1.964 33.705 31.823 -0.137 0.000 0.992 82 V HN 0.837 nan 8.190 nan 0.000 0.428 83 N N 2.269 120.899 118.700 -0.117 0.000 2.314 83 N HA 0.532 5.269 4.740 -0.005 0.000 0.294 83 N C -1.358 174.129 175.510 -0.039 0.000 1.029 83 N CA -0.558 52.451 53.050 -0.069 0.000 0.845 83 N CB 1.239 39.681 38.487 -0.075 0.000 1.321 83 N HN 0.847 nan 8.380 nan 0.000 0.481 84 H N 2.172 121.172 119.070 -0.116 0.000 2.977 84 H HA 0.195 4.749 4.556 -0.003 0.000 0.350 84 H C 0.262 175.558 175.328 -0.053 0.000 1.238 84 H CA -0.604 55.381 56.048 -0.105 0.000 1.124 84 H CB 2.019 31.721 29.762 -0.100 0.000 1.866 84 H HN 0.333 nan 8.280 nan 0.000 0.550 85 V N 1.806 121.453 119.914 -0.445 0.000 2.469 85 V HA -0.209 3.908 4.120 -0.005 0.000 0.251 85 V C 2.075 178.180 176.094 0.018 0.000 1.064 85 V CA 2.827 65.013 62.300 -0.191 0.000 1.066 85 V CB -0.547 31.139 31.823 -0.228 0.000 0.667 85 V HN 0.912 nan 8.190 nan 0.000 0.461 86 T N -2.134 112.549 114.554 0.215 0.000 3.194 86 T HA 0.178 4.525 4.350 -0.005 0.000 0.251 86 T C 0.413 175.182 174.700 0.115 0.000 1.132 86 T CA 0.154 62.368 62.100 0.191 0.000 1.028 86 T CB -0.416 68.605 68.868 0.254 0.000 0.976 86 T HN 0.321 nan 8.240 nan 0.000 0.535 87 L N 1.359 122.636 121.223 0.089 0.000 2.318 87 L HA 0.395 4.733 4.340 -0.005 0.000 0.277 87 L C 0.808 177.690 176.870 0.020 0.000 1.008 87 L CA -0.630 54.239 54.840 0.049 0.000 0.846 87 L CB 1.747 43.832 42.059 0.044 0.000 1.220 87 L HN 0.057 nan 8.230 nan 0.000 0.423 88 S N 2.227 117.937 115.700 0.017 0.000 2.603 88 S HA -0.031 4.436 4.470 -0.005 0.000 0.229 88 S C 0.181 174.781 174.600 0.000 0.000 0.972 88 S CA 0.436 58.640 58.200 0.007 0.000 0.935 88 S CB -0.214 62.992 63.200 0.009 0.000 0.769 88 S HN 0.738 nan 8.310 nan 0.000 0.536 89 Q N -0.679 119.121 119.800 -0.000 0.000 2.443 89 Q HA 0.355 4.692 4.340 -0.005 0.000 0.258 89 Q C -3.515 172.480 176.000 -0.008 0.000 0.967 89 Q CA -1.942 53.858 55.803 -0.006 0.000 0.951 89 Q CB 0.346 29.082 28.738 -0.003 0.000 1.459 89 Q HN -0.164 nan 8.270 nan 0.000 0.415 90 P HA -0.099 nan 4.420 nan 0.000 0.261 90 P C -1.061 176.228 177.300 -0.017 0.000 1.165 90 P CA 0.413 63.498 63.100 -0.025 0.000 0.759 90 P CB 0.415 32.097 31.700 -0.030 0.000 0.772 91 K N 3.577 123.965 120.400 -0.020 0.000 2.130 91 K HA 0.554 4.871 4.320 -0.005 0.000 0.268 91 K C -0.649 175.945 176.600 -0.011 0.000 0.983 91 K CA -0.592 55.689 56.287 -0.009 0.000 0.893 91 K CB 0.615 33.111 32.500 -0.006 0.000 1.066 91 K HN 0.358 nan 8.250 nan 0.000 0.450 92 I N 3.353 123.925 120.570 0.004 0.000 2.608 92 I HA 0.339 4.506 4.170 -0.005 0.000 0.295 92 I C -1.069 175.069 176.117 0.034 0.000 1.049 92 I CA -1.314 59.994 61.300 0.013 0.000 1.063 92 I CB 2.229 40.238 38.000 0.015 0.000 1.248 92 I HN 0.260 nan 8.210 nan 0.000 0.424 93 V N 5.530 125.474 119.914 0.051 0.000 2.482 93 V HA 0.314 4.431 4.120 -0.005 0.000 0.295 93 V C -0.014 176.149 176.094 0.115 0.000 1.026 93 V CA -0.948 61.400 62.300 0.080 0.000 0.856 93 V CB 1.747 33.624 31.823 0.091 0.000 1.001 93 V HN 0.659 nan 8.190 nan 0.000 0.424 94 K N 2.546 123.019 120.400 0.121 0.000 2.219 94 K HA 0.202 4.519 4.320 -0.005 0.000 0.258 94 K C -0.651 176.102 176.600 0.255 0.000 1.008 94 K CA -0.455 55.931 56.287 0.166 0.000 0.928 94 K CB 1.171 33.742 32.500 0.118 0.000 0.983 94 K HN 0.647 nan 8.250 nan 0.000 0.484 95 W N 3.364 124.728 121.300 0.106 0.000 2.332 95 W HA 0.094 4.751 4.660 -0.005 0.000 0.306 95 W C -0.598 175.996 176.519 0.125 0.000 1.149 95 W CA -0.481 56.938 57.345 0.124 0.000 1.271 95 W CB 0.400 29.948 29.460 0.145 0.000 1.243 95 W HN 0.405 nan 8.180 nan 0.000 0.459 96 D N 4.893 125.165 120.400 -0.214 0.000 2.232 96 D HA 0.185 4.823 4.640 -0.005 0.000 0.242 96 D C 1.215 177.124 176.300 -0.651 0.000 1.093 96 D CA -0.207 53.588 54.000 -0.341 0.000 0.845 96 D CB 1.302 42.038 40.800 -0.108 0.000 1.124 96 D HN 0.441 nan 8.370 nan 0.000 0.467 97 R N 2.546 122.652 120.500 -0.657 0.000 2.285 97 R HA -0.073 4.264 4.340 -0.005 0.000 0.213 97 R C -0.126 176.035 176.300 -0.231 0.000 1.068 97 R CA 0.833 56.587 56.100 -0.577 0.000 1.004 97 R CB 0.059 30.117 30.300 -0.403 0.000 0.873 97 R HN 0.438 nan 8.270 nan 0.000 0.467 98 D N -0.774 119.529 120.400 -0.162 0.000 2.540 98 D HA 0.125 4.763 4.640 -0.005 0.000 0.229 98 D C 0.123 176.406 176.300 -0.028 0.000 1.250 98 D CA -0.391 53.571 54.000 -0.064 0.000 0.817 98 D CB 0.227 40.995 40.800 -0.053 0.000 1.060 98 D HN -0.153 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.585 119.600 -0.025 0.000 2.572 99 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 99 M CA 0.000 55.320 55.300 0.034 0.000 0.988 99 M CB 0.000 32.639 32.600 0.064 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411