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 1oqq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.154 121.541 120.400 -0.021 0.000 2.174 2 K HA 0.711 5.036 4.320 0.008 0.000 0.275 2 K C -0.811 175.723 176.600 -0.110 0.000 1.015 2 K CA -0.669 55.591 56.287 -0.044 0.000 0.933 2 K CB 1.719 34.199 32.500 -0.033 0.000 1.025 2 K HN 0.340 nan 8.250 nan 0.000 0.463 3 V N 2.763 122.595 119.914 -0.137 0.000 2.760 3 V HA 0.405 4.531 4.120 0.008 0.000 0.309 3 V C -1.448 174.474 176.094 -0.286 0.000 1.077 3 V CA -0.729 61.397 62.300 -0.290 0.000 0.910 3 V CB 2.080 33.678 31.823 -0.376 0.000 1.008 3 V HN 0.458 nan 8.190 nan 0.000 0.424 4 V N 7.479 127.178 119.914 -0.358 0.000 2.357 4 V HA 0.485 4.610 4.120 0.008 0.000 0.284 4 V C -1.064 174.847 176.094 -0.305 0.000 1.018 4 V CA -0.535 61.630 62.300 -0.223 0.000 0.841 4 V CB 1.310 33.042 31.823 -0.151 0.000 0.991 4 V HN 0.828 nan 8.190 nan 0.000 0.437 5 Y N 3.499 123.741 120.300 -0.097 0.000 2.367 5 Y HA 0.507 5.062 4.550 0.008 0.000 0.342 5 Y C 0.226 176.073 175.900 -0.088 0.000 0.979 5 Y CA -0.699 57.340 58.100 -0.102 0.000 1.161 5 Y CB 1.541 39.931 38.460 -0.117 0.000 1.155 5 Y HN 0.386 nan 8.280 nan 0.000 0.503 6 V N 4.082 124.020 119.914 0.040 0.000 2.350 6 V HA 0.258 4.383 4.120 0.008 0.000 0.276 6 V C 0.218 176.328 176.094 0.027 0.000 1.028 6 V CA -0.930 61.381 62.300 0.019 0.000 0.860 6 V CB 0.924 32.747 31.823 0.000 0.000 0.990 6 V HN 0.885 nan 8.190 nan 0.000 0.453 7 S N 3.031 118.739 115.700 0.013 0.000 2.596 7 S HA 0.052 4.527 4.470 0.008 0.000 0.260 7 S C 1.260 175.902 174.600 0.070 0.000 1.336 7 S CA 0.376 58.591 58.200 0.024 0.000 0.993 7 S CB 0.455 63.659 63.200 0.006 0.000 0.923 7 S HN 0.843 nan 8.310 nan 0.000 0.567 8 H N 0.580 119.664 119.070 0.024 0.000 2.457 8 H HA -0.049 4.513 4.556 0.009 0.000 0.297 8 H C 0.979 176.330 175.328 0.038 0.000 1.092 8 H CA 2.302 58.375 56.048 0.042 0.000 1.309 8 H CB -0.465 29.329 29.762 0.052 0.000 1.382 8 H HN 0.785 nan 8.280 nan 0.000 0.535 9 D N -1.232 119.169 120.400 0.002 0.000 2.363 9 D HA 0.124 4.769 4.640 0.008 0.000 0.226 9 D C 1.494 177.763 176.300 -0.053 0.000 1.020 9 D CA 1.048 55.023 54.000 -0.040 0.000 0.892 9 D CB 0.082 40.908 40.800 0.044 0.000 0.900 9 D HN 0.630 nan 8.370 nan 0.000 0.531 10 G N -0.298 108.473 108.800 -0.048 0.000 2.175 10 G HA2 -0.275 3.690 3.960 0.008 0.000 0.244 10 G HA3 -0.275 3.690 3.960 0.008 0.000 0.244 10 G C 0.550 175.444 174.900 -0.011 0.000 0.982 10 G CA 0.181 45.260 45.100 -0.034 0.000 0.641 10 G HN 0.300 nan 8.290 nan 0.000 0.527 11 T N 2.247 116.802 114.554 0.002 0.000 2.784 11 T HA 0.415 4.770 4.350 0.008 0.000 0.291 11 T C 0.765 175.467 174.700 0.004 0.000 0.942 11 T CA 0.167 62.272 62.100 0.008 0.000 1.161 11 T CB 0.491 69.371 68.868 0.019 0.000 0.885 11 T HN 0.408 nan 8.240 nan 0.000 0.534 12 R N 3.346 123.848 120.500 0.005 0.000 2.254 12 R HA 0.461 4.806 4.340 0.008 0.000 0.318 12 R C 0.044 176.353 176.300 0.015 0.000 1.031 12 R CA -0.507 55.597 56.100 0.007 0.000 0.905 12 R CB 1.056 31.355 30.300 -0.001 0.000 1.050 12 R HN 0.476 nan 8.270 nan 0.000 0.456 13 R N 1.835 122.357 120.500 0.036 0.000 2.422 13 R HA 0.127 4.472 4.340 0.008 0.000 0.307 13 R C -0.914 175.437 176.300 0.086 0.000 1.004 13 R CA -0.490 55.639 56.100 0.049 0.000 0.882 13 R CB 1.850 32.169 30.300 0.032 0.000 1.164 13 R HN 0.551 nan 8.270 nan 0.000 0.489 14 E N 5.011 125.238 120.200 0.045 0.000 2.174 14 E HA 0.311 4.666 4.350 0.008 0.000 0.282 14 E C -0.933 175.696 176.600 0.048 0.000 0.992 14 E CA -0.466 55.953 56.400 0.032 0.000 0.803 14 E CB 0.788 30.488 29.700 0.001 0.000 1.090 14 E HN 0.409 nan 8.360 nan 0.000 0.396 15 L N 3.616 124.880 121.223 0.069 0.000 2.386 15 L HA 0.378 4.723 4.340 0.008 0.000 0.271 15 L C -0.523 176.370 176.870 0.037 0.000 0.993 15 L CA -1.141 53.739 54.840 0.068 0.000 0.819 15 L CB 1.808 43.942 42.059 0.126 0.000 1.294 15 L HN 0.525 nan 8.230 nan 0.000 0.414 16 D N 3.129 123.544 120.400 0.024 0.000 2.428 16 D HA 0.374 5.019 4.640 0.008 0.000 0.221 16 D C -0.545 175.766 176.300 0.018 0.000 1.123 16 D CA -0.159 53.849 54.000 0.013 0.000 0.869 16 D CB 1.395 42.200 40.800 0.010 0.000 1.032 16 D HN 0.305 nan 8.370 nan 0.000 0.506 17 V N 1.188 121.113 119.914 0.019 0.000 2.975 17 V HA 0.892 5.017 4.120 0.008 0.000 0.318 17 V C 0.189 176.291 176.094 0.014 0.000 1.077 17 V CA -1.067 61.246 62.300 0.022 0.000 1.000 17 V CB 1.292 33.137 31.823 0.037 0.000 1.066 17 V HN 0.550 nan 8.190 nan 0.000 0.452 18 A N 2.048 124.876 122.820 0.013 0.000 2.477 18 A HA 0.341 4.666 4.320 0.008 0.000 0.246 18 A C 0.161 177.750 177.584 0.010 0.000 1.078 18 A CA -0.275 51.768 52.037 0.010 0.000 0.770 18 A CB -0.453 18.552 19.000 0.009 0.000 1.011 18 A HN 0.954 nan 8.150 nan 0.000 0.494 19 D N 1.030 121.434 120.400 0.008 0.000 2.455 19 D HA 0.362 5.007 4.640 0.008 0.000 0.241 19 D C 1.303 177.608 176.300 0.008 0.000 1.138 19 D CA 1.951 55.956 54.000 0.008 0.000 0.877 19 D CB 1.008 41.813 40.800 0.008 0.000 1.187 19 D HN 1.018 nan 8.370 nan 0.000 0.451 20 G N 0.905 109.710 108.800 0.008 0.000 2.259 20 G HA2 -0.242 3.723 3.960 0.008 0.000 0.217 20 G HA3 -0.242 3.723 3.960 0.008 0.000 0.217 20 G C 0.284 175.189 174.900 0.008 0.000 1.001 20 G CA -0.068 45.037 45.100 0.008 0.000 0.627 20 G HN 0.515 nan 8.290 nan 0.000 0.501 21 V N 2.872 122.792 119.914 0.010 0.000 2.583 21 V HA 0.570 4.695 4.120 0.008 0.000 0.287 21 V C 1.260 177.364 176.094 0.016 0.000 1.051 21 V CA 0.181 62.489 62.300 0.013 0.000 1.010 21 V CB 1.462 33.295 31.823 0.017 0.000 0.988 21 V HN 1.034 nan 8.190 nan 0.000 0.478 22 S N 4.980 120.689 115.700 0.016 0.000 2.603 22 S HA 0.338 4.813 4.470 0.008 0.000 0.268 22 S C 0.948 175.570 174.600 0.038 0.000 1.317 22 S CA -0.585 57.626 58.200 0.018 0.000 1.012 22 S CB 0.629 63.836 63.200 0.012 0.000 0.926 22 S HN 0.526 nan 8.310 nan 0.000 0.539 23 L N 1.205 122.454 121.223 0.042 0.000 2.201 23 L HA -0.084 4.261 4.340 0.008 0.000 0.212 23 L C 2.695 179.653 176.870 0.146 0.000 1.105 23 L CA 0.974 55.876 54.840 0.104 0.000 0.775 23 L CB -0.546 41.533 42.059 0.032 0.000 0.913 23 L HN 0.762 nan 8.230 nan 0.000 0.440 24 M N 0.105 119.742 119.600 0.062 0.000 2.123 24 M HA -0.212 4.273 4.480 0.008 0.000 0.263 24 M C 2.183 178.482 176.300 -0.001 0.000 1.069 24 M CA 1.900 57.213 55.300 0.022 0.000 1.133 24 M CB -0.426 32.172 32.600 -0.003 0.000 1.356 24 M HN 0.183 nan 8.290 nan 0.000 0.415 25 Q N 0.492 120.297 119.800 0.008 0.000 2.084 25 Q HA -0.009 4.336 4.340 0.008 0.000 0.202 25 Q C 1.948 177.942 176.000 -0.009 0.000 0.978 25 Q CA 2.634 58.436 55.803 -0.003 0.000 0.844 25 Q CB -0.661 28.080 28.738 0.005 0.000 0.898 25 Q HN 0.599 nan 8.270 nan 0.000 0.426 26 A N -0.008 122.823 122.820 0.018 0.000 1.972 26 A HA -0.020 4.306 4.320 0.008 0.000 0.219 26 A C 2.218 179.751 177.584 -0.085 0.000 1.169 26 A CA 1.761 53.807 52.037 0.016 0.000 0.635 26 A CB -0.980 18.081 19.000 0.103 0.000 0.810 26 A HN 0.483 nan 8.150 nan 0.000 0.446 27 A N -0.007 122.715 122.820 -0.165 0.000 1.855 27 A HA 0.012 4.337 4.320 0.008 0.000 0.215 27 A C 2.309 179.745 177.584 -0.245 0.000 1.191 27 A CA 2.106 53.885 52.037 -0.429 0.000 0.613 27 A CB -1.275 17.428 19.000 -0.495 0.000 0.829 27 A HN 1.131 nan 8.150 nan 0.000 0.442 28 V N -2.696 117.137 119.914 -0.135 0.000 2.626 28 V HA -0.101 4.024 4.120 0.008 0.000 0.252 28 V C 1.917 177.978 176.094 -0.055 0.000 1.067 28 V CA 2.452 64.705 62.300 -0.078 0.000 1.081 28 V CB -0.816 30.983 31.823 -0.040 0.000 0.686 28 V HN 0.319 nan 8.190 nan 0.000 0.468 29 S N 0.990 116.656 115.700 -0.056 0.000 2.527 29 S HA 0.139 4.614 4.470 0.008 0.000 0.222 29 S C 1.136 175.710 174.600 -0.042 0.000 0.985 29 S CA 0.637 58.816 58.200 -0.035 0.000 0.921 29 S CB -0.357 62.829 63.200 -0.023 0.000 0.772 29 S HN 0.758 nan 8.310 nan 0.000 0.529 30 N N 0.468 119.123 118.700 -0.075 0.000 2.433 30 N HA 0.217 4.962 4.740 0.008 0.000 0.270 30 N C 0.654 176.112 175.510 -0.087 0.000 1.354 30 N CA 0.395 53.401 53.050 -0.074 0.000 0.889 30 N CB 1.159 39.598 38.487 -0.080 0.000 1.285 30 N HN 0.374 nan 8.380 nan 0.000 0.503 31 G N 1.065 109.827 108.800 -0.063 0.000 2.153 31 G HA2 -0.240 3.725 3.960 0.008 0.000 0.252 31 G HA3 -0.240 3.725 3.960 0.008 0.000 0.252 31 G C 0.165 175.010 174.900 -0.092 0.000 0.994 31 G CA -0.277 44.810 45.100 -0.023 0.000 0.698 31 G HN 0.318 nan 8.290 nan 0.000 0.521 32 I N 2.532 122.960 120.570 -0.236 0.000 2.270 32 I HA 0.151 4.326 4.170 0.008 0.000 0.294 32 I C 1.844 177.762 176.117 -0.330 0.000 1.164 32 I CA -0.756 60.292 61.300 -0.418 0.000 1.680 32 I CB -1.648 35.970 38.000 -0.636 0.000 1.494 32 I HN 0.399 nan 8.210 nan 0.000 0.767 33 Y N 2.724 122.971 120.300 -0.088 0.000 2.365 33 Y HA -0.220 4.334 4.550 0.007 0.000 0.287 33 Y C 1.533 177.411 175.900 -0.038 0.000 1.162 33 Y CA 0.970 59.042 58.100 -0.047 0.000 1.260 33 Y CB -1.128 37.320 38.460 -0.020 0.000 0.976 33 Y HN 0.482 nan 8.280 nan 0.000 0.548 34 D N 0.635 120.908 120.400 -0.211 0.000 2.363 34 D HA 0.017 4.662 4.640 0.008 0.000 0.226 34 D C 0.152 176.405 176.300 -0.078 0.000 1.020 34 D CA 0.358 54.331 54.000 -0.044 0.000 0.892 34 D CB -0.335 40.400 40.800 -0.108 0.000 0.900 34 D HN 0.483 nan 8.370 nan 0.000 0.531 35 I N 0.703 121.209 120.570 -0.108 0.000 2.418 35 I HA 0.079 4.254 4.170 0.008 0.000 0.287 35 I C 0.774 176.844 176.117 -0.077 0.000 1.008 35 I CA -0.753 60.481 61.300 -0.110 0.000 1.104 35 I CB 2.626 40.551 38.000 -0.125 0.000 1.264 35 I HN -0.301 nan 8.210 nan 0.000 0.438 36 V N 4.103 123.957 119.914 -0.100 0.000 2.492 36 V HA 0.120 4.245 4.120 0.008 0.000 0.241 36 V C 1.516 177.580 176.094 -0.051 0.000 1.041 36 V CA 0.951 63.218 62.300 -0.056 0.000 1.057 36 V CB -0.456 31.297 31.823 -0.117 0.000 0.711 36 V HN 1.102 nan 8.190 nan 0.000 0.468 37 G N 1.317 110.056 108.800 -0.101 0.000 2.295 37 G HA2 -0.364 3.601 3.960 0.008 0.000 0.287 37 G HA3 -0.364 3.601 3.960 0.008 0.000 0.287 37 G C 0.437 175.320 174.900 -0.028 0.000 1.055 37 G CA 0.920 45.981 45.100 -0.065 0.000 0.922 37 G HN 0.526 nan 8.290 nan 0.000 0.503 38 D N -0.688 119.691 120.400 -0.035 0.000 2.133 38 D HA -0.196 4.449 4.640 0.008 0.000 0.192 38 D C 2.695 179.031 176.300 0.061 0.000 1.001 38 D CA 2.415 56.458 54.000 0.071 0.000 0.844 38 D CB -0.371 40.530 40.800 0.168 0.000 0.944 38 D HN 0.939 nan 8.370 nan 0.000 0.447 39 C N -1.556 117.757 119.300 0.022 0.000 2.522 39 C HA 0.543 5.008 4.460 0.008 0.000 0.271 39 C C 2.012 177.011 174.990 0.016 0.000 1.425 39 C CA 0.350 59.383 59.018 0.024 0.000 1.751 39 C CB -0.793 26.953 27.740 0.010 0.000 1.775 39 C HN 0.501 nan 8.230 nan 0.000 0.557 40 G N -0.056 108.750 108.800 0.010 0.000 2.157 40 G HA2 0.262 4.227 3.960 0.008 0.000 0.248 40 G HA3 0.262 4.227 3.960 0.008 0.000 0.248 40 G C 1.013 175.914 174.900 0.000 0.000 0.979 40 G CA 0.550 45.654 45.100 0.007 0.000 0.650 40 G HN 2.213 nan 8.290 nan 0.000 0.529 41 G N -1.169 107.627 108.800 -0.006 0.000 2.131 41 G HA2 0.139 4.104 3.960 0.008 0.000 0.201 41 G HA3 0.139 4.104 3.960 0.008 0.000 0.201 41 G C 0.857 175.753 174.900 -0.006 0.000 1.000 41 G CA 1.273 46.368 45.100 -0.008 0.000 0.680 41 G HN 2.243 nan 8.290 nan 0.000 0.514 42 S N -0.794 114.903 115.700 -0.005 0.000 2.574 42 S HA 0.611 5.086 4.470 0.008 0.000 0.242 42 S C 1.459 176.055 174.600 -0.007 0.000 0.982 42 S CA 1.103 59.301 58.200 -0.004 0.000 0.977 42 S CB 0.575 63.776 63.200 0.001 0.000 0.814 42 S HN 2.264 nan 8.310 nan 0.000 0.464 43 A N 0.171 122.983 122.820 -0.014 0.000 2.687 43 A HA -0.146 4.179 4.320 0.008 0.000 0.299 43 A C 0.989 178.563 177.584 -0.017 0.000 1.497 43 A CA 0.831 52.856 52.037 -0.019 0.000 0.751 43 A CB -2.400 16.591 19.000 -0.015 0.000 1.048 43 A HN 0.702 nan 8.150 nan 0.000 0.464 44 S N -1.914 113.776 115.700 -0.016 0.000 2.730 44 S HA 0.390 4.865 4.470 0.008 0.000 0.244 44 S C 0.491 175.086 174.600 -0.009 0.000 1.022 44 S CA 0.392 58.588 58.200 -0.008 0.000 1.014 44 S CB 0.005 63.207 63.200 0.003 0.000 0.963 44 S HN 1.839 nan 8.310 nan 0.000 0.540 45 C N -1.061 118.220 119.300 -0.033 0.000 3.258 45 C HA 0.964 5.429 4.460 0.008 0.000 0.376 45 C C 0.042 174.975 174.990 -0.095 0.000 1.869 45 C CA -0.274 58.711 59.018 -0.054 0.000 1.189 45 C CB 1.021 28.719 27.740 -0.069 0.000 2.230 45 C HN 0.168 nan 8.230 nan 0.000 0.432 46 A N -0.189 122.540 122.820 -0.150 0.000 2.568 46 A HA 0.470 4.795 4.320 0.008 0.000 0.287 46 A C 0.765 178.216 177.584 -0.222 0.000 0.967 46 A CA 0.793 52.731 52.037 -0.165 0.000 1.004 46 A CB -0.733 18.175 19.000 -0.154 0.000 1.233 46 A HN 1.661 nan 8.150 nan 0.000 0.513 47 T N -3.330 111.041 114.554 -0.304 0.000 3.206 47 T HA 0.131 4.486 4.350 0.008 0.000 0.253 47 T C 0.897 175.442 174.700 -0.257 0.000 1.042 47 T CA 0.607 62.451 62.100 -0.427 0.000 0.931 47 T CB -1.256 67.128 68.868 -0.806 0.000 1.029 47 T HN 0.957 nan 8.240 nan 0.000 0.564 48 C N -0.377 118.835 119.300 -0.147 0.000 3.115 48 C HA 0.433 4.898 4.460 0.008 0.000 0.277 48 C C 0.793 175.757 174.990 -0.044 0.000 1.460 48 C CA -1.384 57.579 59.018 -0.091 0.000 1.789 48 C CB -2.259 25.441 27.740 -0.066 0.000 2.674 48 C HN 0.707 nan 8.230 nan 0.000 0.582 49 H N 1.827 120.785 119.070 -0.186 0.000 3.034 49 H HA 0.386 4.947 4.556 0.008 0.000 0.324 49 H C -0.152 175.006 175.328 -0.282 0.000 1.015 49 H CA 1.385 57.302 56.048 -0.218 0.000 1.429 49 H CB 0.866 30.486 29.762 -0.236 0.000 1.429 49 H HN 0.601 nan 8.280 nan 0.000 0.585 50 V N 3.042 122.770 119.914 -0.310 0.000 3.188 50 V HA 0.367 4.492 4.120 0.008 0.000 0.305 50 V C -1.689 174.126 176.094 -0.465 0.000 1.232 50 V CA -1.151 60.862 62.300 -0.478 0.000 1.043 50 V CB 1.700 33.416 31.823 -0.179 0.000 1.068 50 V HN 0.671 nan 8.190 nan 0.000 0.439 51 Y N 0.834 121.060 120.300 -0.123 0.000 2.334 51 Y HA 0.676 5.232 4.550 0.011 0.000 0.336 51 Y C 0.271 176.147 175.900 -0.040 0.000 0.960 51 Y CA -1.084 56.983 58.100 -0.055 0.000 1.164 51 Y CB 1.952 40.377 38.460 -0.058 0.000 1.155 51 Y HN 0.543 nan 8.280 nan 0.000 0.478 52 V N 3.419 123.407 119.914 0.123 0.000 2.555 52 V HA -0.037 4.088 4.120 0.008 0.000 0.286 52 V C 0.320 176.467 176.094 0.088 0.000 1.044 52 V CA -0.678 61.660 62.300 0.062 0.000 1.026 52 V CB 0.681 32.541 31.823 0.062 0.000 0.981 52 V HN 0.751 nan 8.190 nan 0.000 0.480 53 N N 3.463 122.202 118.700 0.066 0.000 2.357 53 N HA -0.065 4.681 4.740 0.008 0.000 0.257 53 N C 0.991 176.600 175.510 0.165 0.000 1.250 53 N CA 0.170 53.288 53.050 0.114 0.000 0.862 53 N CB 0.665 39.233 38.487 0.135 0.000 1.066 53 N HN 0.649 nan 8.380 nan 0.000 0.468 54 E N 2.402 122.667 120.200 0.108 0.000 2.267 54 E HA -0.158 4.197 4.350 0.008 0.000 0.197 54 E C 1.376 178.015 176.600 0.066 0.000 0.998 54 E CA 1.371 57.817 56.400 0.076 0.000 0.830 54 E CB -0.109 29.614 29.700 0.038 0.000 0.751 54 E HN 0.670 nan 8.360 nan 0.000 0.491 55 A N -0.715 122.164 122.820 0.100 0.000 2.206 55 A HA 0.017 4.342 4.320 0.008 0.000 0.211 55 A C 1.070 178.499 177.584 -0.259 0.000 1.158 55 A CA 0.606 52.607 52.037 -0.061 0.000 0.761 55 A CB -0.121 18.836 19.000 -0.072 0.000 0.801 55 A HN 0.228 nan 8.150 nan 0.000 0.473 56 F N -1.116 118.826 119.950 -0.013 0.000 2.767 56 F HA 0.063 4.595 4.527 0.009 0.000 0.323 56 F C 2.326 178.120 175.800 -0.010 0.000 1.091 56 F CA 0.723 58.714 58.000 -0.016 0.000 1.192 56 F CB -0.294 38.691 39.000 -0.026 0.000 1.056 56 F HN 0.209 nan 8.300 nan 0.000 0.571 57 T N -1.864 112.777 114.554 0.144 0.000 2.778 57 T HA -0.249 4.106 4.350 0.008 0.000 0.269 57 T C 1.435 176.168 174.700 0.056 0.000 1.050 57 T CA 1.834 63.988 62.100 0.091 0.000 1.137 57 T CB -0.365 68.543 68.868 0.067 0.000 0.860 57 T HN 0.428 nan 8.240 nan 0.000 0.468 58 D N 0.417 120.834 120.400 0.028 0.000 2.369 58 D HA 0.079 4.724 4.640 0.008 0.000 0.211 58 D C 1.557 177.861 176.300 0.006 0.000 1.077 58 D CA -0.041 53.965 54.000 0.010 0.000 0.842 58 D CB -0.046 40.748 40.800 -0.009 0.000 0.947 58 D HN 0.348 nan 8.370 nan 0.000 0.509 59 K N 0.060 120.473 120.400 0.022 0.000 2.284 59 K HA 0.130 4.455 4.320 0.008 0.000 0.198 59 K C 0.518 177.151 176.600 0.056 0.000 1.048 59 K CA 0.081 56.385 56.287 0.028 0.000 0.987 59 K CB 1.158 33.679 32.500 0.034 0.000 0.800 59 K HN -0.026 nan 8.250 nan 0.000 0.486 60 V N 3.794 123.751 119.914 0.071 0.000 2.583 60 V HA 0.104 4.229 4.120 0.008 0.000 0.287 60 V C -2.217 173.898 176.094 0.035 0.000 1.051 60 V CA -1.727 60.607 62.300 0.056 0.000 1.010 60 V CB 0.713 32.571 31.823 0.058 0.000 0.988 60 V HN 0.098 nan 8.190 nan 0.000 0.478 61 P HA 0.141 nan 4.420 nan 0.000 0.265 61 P C -0.197 177.114 177.300 0.018 0.000 1.187 61 P CA 0.112 63.223 63.100 0.018 0.000 0.766 61 P CB 0.368 32.077 31.700 0.014 0.000 0.820 62 A N 3.106 125.935 122.820 0.015 0.000 2.531 62 A HA 0.414 4.739 4.320 0.008 0.000 0.236 62 A C 0.642 178.234 177.584 0.013 0.000 1.062 62 A CA 0.138 52.184 52.037 0.015 0.000 0.760 62 A CB -0.364 18.643 19.000 0.012 0.000 0.995 62 A HN 0.629 nan 8.150 nan 0.000 0.501 63 A N 2.581 125.409 122.820 0.014 0.000 2.445 63 A HA 0.465 4.790 4.320 0.008 0.000 0.242 63 A C 0.562 178.150 177.584 0.006 0.000 1.075 63 A CA 0.031 52.073 52.037 0.009 0.000 0.777 63 A CB -0.261 18.746 19.000 0.010 0.000 1.013 63 A HN 1.166 nan 8.150 nan 0.000 0.493 64 N N 0.243 118.945 118.700 0.003 0.000 2.491 64 N HA 0.278 5.024 4.740 0.008 0.000 0.279 64 N C 0.554 176.063 175.510 -0.001 0.000 1.236 64 N CA -0.124 52.927 53.050 0.001 0.000 0.982 64 N CB 0.257 38.745 38.487 0.001 0.000 1.194 64 N HN 0.572 nan 8.380 nan 0.000 0.582 65 E N -0.205 119.994 120.200 -0.001 0.000 2.118 65 E HA -0.246 4.109 4.350 0.008 0.000 0.195 65 E C 1.770 178.367 176.600 -0.006 0.000 0.992 65 E CA 1.383 57.782 56.400 -0.003 0.000 0.804 65 E CB -0.123 29.576 29.700 -0.002 0.000 0.741 65 E HN 0.606 nan 8.360 nan 0.000 0.458 66 R N 0.939 121.436 120.500 -0.006 0.000 2.083 66 R HA -0.135 4.210 4.340 0.008 0.000 0.237 66 R C 2.295 178.587 176.300 -0.013 0.000 1.137 66 R CA 2.226 58.321 56.100 -0.008 0.000 0.951 66 R CB -0.650 29.646 30.300 -0.007 0.000 0.851 66 R HN 0.395 nan 8.270 nan 0.000 0.434 67 E N -0.298 119.894 120.200 -0.013 0.000 2.051 67 E HA -0.165 4.190 4.350 0.008 0.000 0.192 67 E C 1.809 178.394 176.600 -0.024 0.000 0.991 67 E CA 1.427 57.816 56.400 -0.019 0.000 0.799 67 E CB -0.036 29.657 29.700 -0.012 0.000 0.748 67 E HN 0.301 nan 8.360 nan 0.000 0.449 68 I N 1.183 121.743 120.570 -0.016 0.000 2.208 68 I HA -0.180 3.996 4.170 0.008 0.000 0.245 68 I C 2.548 178.651 176.117 -0.024 0.000 1.097 68 I CA 1.581 62.871 61.300 -0.017 0.000 1.363 68 I CB -1.727 36.269 38.000 -0.007 0.000 1.051 68 I HN 0.279 nan 8.210 nan 0.000 0.413 69 G N 0.541 109.329 108.800 -0.020 0.000 2.418 69 G HA2 -0.230 3.735 3.960 0.008 0.000 0.217 69 G HA3 -0.230 3.735 3.960 0.008 0.000 0.217 69 G C 1.606 176.488 174.900 -0.030 0.000 1.158 69 G CA 0.430 45.518 45.100 -0.020 0.000 0.771 69 G HN 0.149 nan 8.290 nan 0.000 0.545 70 M N 0.269 119.847 119.600 -0.036 0.000 2.175 70 M HA 0.127 4.612 4.480 0.008 0.000 0.264 70 M C 2.604 178.857 176.300 -0.078 0.000 1.063 70 M CA 0.783 56.054 55.300 -0.049 0.000 1.119 70 M CB -1.143 31.428 32.600 -0.049 0.000 1.377 70 M HN 0.176 nan 8.290 nan 0.000 0.415 71 L N -0.026 121.142 121.223 -0.090 0.000 2.265 71 L HA -0.178 4.167 4.340 0.008 0.000 0.215 71 L C 2.204 178.998 176.870 -0.126 0.000 1.117 71 L CA 0.675 55.428 54.840 -0.145 0.000 0.782 71 L CB -0.563 41.423 42.059 -0.123 0.000 0.914 71 L HN 0.279 nan 8.230 nan 0.000 0.441 72 E N -0.183 119.973 120.200 -0.072 0.000 2.401 72 E HA -0.141 4.214 4.350 0.008 0.000 0.199 72 E C 2.012 178.582 176.600 -0.049 0.000 1.023 72 E CA 1.241 57.612 56.400 -0.049 0.000 0.859 72 E CB -0.016 29.667 29.700 -0.028 0.000 0.780 72 E HN 0.537 nan 8.360 nan 0.000 0.523 73 S N -0.293 115.368 115.700 -0.065 0.000 2.557 73 S HA 0.077 4.552 4.470 0.008 0.000 0.223 73 S C 0.973 175.532 174.600 -0.069 0.000 0.969 73 S CA -0.248 57.923 58.200 -0.049 0.000 0.927 73 S CB -0.528 62.653 63.200 -0.032 0.000 0.806 73 S HN 0.029 nan 8.310 nan 0.000 0.489 74 V N 1.621 121.454 119.914 -0.134 0.000 2.788 74 V HA 0.259 4.384 4.120 0.008 0.000 0.307 74 V C 1.525 177.596 176.094 -0.038 0.000 1.069 74 V CA 0.493 62.695 62.300 -0.164 0.000 1.173 74 V CB -0.115 31.447 31.823 -0.436 0.000 0.925 74 V HN 0.526 nan 8.190 nan 0.000 0.492 75 T N 0.947 115.505 114.554 0.008 0.000 3.054 75 T HA 0.401 4.756 4.350 0.008 0.000 0.259 75 T C 0.852 175.597 174.700 0.075 0.000 1.092 75 T CA 0.526 62.654 62.100 0.047 0.000 1.121 75 T CB -0.033 68.873 68.868 0.063 0.000 0.912 75 T HN 1.477 nan 8.240 nan 0.000 0.489 76 A N 1.271 124.165 122.820 0.123 0.000 2.240 76 A HA 0.539 4.864 4.320 0.008 0.000 0.292 76 A C 0.187 177.899 177.584 0.214 0.000 1.121 76 A CA -0.756 51.376 52.037 0.157 0.000 0.851 76 A CB 0.251 19.355 19.000 0.173 0.000 1.167 76 A HN 0.535 nan 8.150 nan 0.000 0.503 77 E N -0.393 119.944 120.200 0.229 0.000 2.415 77 E HA 0.165 4.520 4.350 0.008 0.000 0.263 77 E C -0.923 175.872 176.600 0.326 0.000 0.995 77 E CA -0.328 56.194 56.400 0.204 0.000 0.915 77 E CB 0.308 30.080 29.700 0.121 0.000 0.951 77 E HN 0.458 nan 8.360 nan 0.000 0.449 78 L N 5.302 126.642 121.223 0.196 0.000 2.281 78 L HA 0.277 4.622 4.340 0.008 0.000 0.285 78 L C -0.783 176.189 176.870 0.170 0.000 1.074 78 L CA 0.346 55.299 54.840 0.187 0.000 0.817 78 L CB 0.469 42.563 42.059 0.058 0.000 1.168 78 L HN 0.483 nan 8.230 nan 0.000 0.434 79 K N 5.317 125.867 120.400 0.249 0.000 2.306 79 K HA 0.505 4.830 4.320 0.008 0.000 0.236 79 K C -1.934 174.738 176.600 0.119 0.000 1.013 79 K CA -1.630 54.723 56.287 0.111 0.000 0.857 79 K CB 1.214 33.687 32.500 -0.045 0.000 1.214 79 K HN 0.254 nan 8.250 nan 0.000 0.449 80 P HA -0.169 nan 4.420 nan 0.000 0.218 80 P C 0.302 177.652 177.300 0.084 0.000 1.148 80 P CA 1.294 64.428 63.100 0.058 0.000 0.822 80 P CB 0.106 31.823 31.700 0.030 0.000 0.784 81 N N -1.828 116.939 118.700 0.111 0.000 2.313 81 N HA 0.035 4.781 4.740 0.008 0.000 0.207 81 N C -0.245 175.399 175.510 0.223 0.000 1.141 81 N CA 0.102 53.235 53.050 0.138 0.000 0.830 81 N CB -0.525 38.031 38.487 0.116 0.000 1.008 81 N HN -0.124 nan 8.380 nan 0.000 0.481 82 S N 1.284 117.156 115.700 0.288 0.000 2.549 82 S HA 0.296 4.771 4.470 0.008 0.000 0.283 82 S C 0.184 174.888 174.600 0.175 0.000 1.320 82 S CA -0.261 58.149 58.200 0.351 0.000 1.058 82 S CB 0.793 64.240 63.200 0.411 0.000 0.882 82 S HN 0.247 nan 8.310 nan 0.000 0.498 83 R N 1.410 122.002 120.500 0.153 0.000 2.739 83 R HA 0.416 4.761 4.340 0.008 0.000 0.271 83 R C -1.306 175.030 176.300 0.060 0.000 1.010 83 R CA -0.767 55.377 56.100 0.072 0.000 0.897 83 R CB 0.941 31.268 30.300 0.046 0.000 1.236 83 R HN 0.520 nan 8.270 nan 0.000 0.466 84 L N 1.942 123.173 121.223 0.015 0.000 2.261 84 L HA 0.159 4.504 4.340 0.008 0.000 0.289 84 L C 1.596 178.464 176.870 -0.003 0.000 1.059 84 L CA -0.136 54.701 54.840 -0.005 0.000 0.816 84 L CB 1.414 43.458 42.059 -0.025 0.000 1.191 84 L HN 0.825 nan 8.230 nan 0.000 0.431 85 S N 0.186 115.882 115.700 -0.005 0.000 2.440 85 S HA -0.187 4.288 4.470 0.008 0.000 0.238 85 S C 1.778 176.381 174.600 0.004 0.000 1.010 85 S CA 0.847 59.048 58.200 0.001 0.000 0.972 85 S CB -0.676 62.537 63.200 0.022 0.000 0.774 85 S HN 0.893 nan 8.310 nan 0.000 0.501 86 C N -0.021 119.276 119.300 -0.005 0.000 2.472 86 C HA 0.232 4.697 4.460 0.008 0.000 0.278 86 C C 2.088 177.077 174.990 -0.002 0.000 1.447 86 C CA -0.168 58.848 59.018 -0.004 0.000 1.773 86 C CB -1.099 26.634 27.740 -0.013 0.000 1.793 86 C HN 0.415 nan 8.230 nan 0.000 0.544 87 Q N 0.711 120.509 119.800 -0.003 0.000 2.319 87 Q HA 0.431 4.776 4.340 0.008 0.000 0.202 87 Q C 0.257 176.258 176.000 0.002 0.000 0.896 87 Q CA 0.315 56.117 55.803 -0.001 0.000 0.942 87 Q CB 0.348 29.084 28.738 -0.003 0.000 1.083 87 Q HN 0.747 nan 8.270 nan 0.000 0.510 88 I N 2.016 122.586 120.570 0.001 0.000 2.328 88 I HA 0.219 4.394 4.170 0.008 0.000 0.287 88 I C -0.405 175.712 176.117 -0.001 0.000 1.012 88 I CA -0.667 60.633 61.300 -0.001 0.000 1.195 88 I CB 1.069 39.062 38.000 -0.012 0.000 1.350 88 I HN -0.176 nan 8.210 nan 0.000 0.464 89 I N 6.645 127.216 120.570 0.003 0.000 2.331 89 I HA 0.215 4.390 4.170 0.008 0.000 0.292 89 I C 0.337 176.455 176.117 0.002 0.000 0.998 89 I CA -0.736 60.566 61.300 0.004 0.000 1.267 89 I CB 1.178 39.182 38.000 0.006 0.000 1.386 89 I HN 0.587 nan 8.210 nan 0.000 0.476 90 M N 7.570 127.170 119.600 0.000 0.000 2.252 90 M HA 0.219 4.704 4.480 0.008 0.000 0.348 90 M C 0.120 176.423 176.300 0.005 0.000 1.334 90 M CA 0.645 55.943 55.300 -0.004 0.000 1.071 90 M CB 0.069 32.666 32.600 -0.005 0.000 1.763 90 M HN 0.832 nan 8.290 nan 0.000 0.452 91 T N 2.505 117.065 114.554 0.009 0.000 2.816 91 T HA 0.624 4.979 4.350 0.008 0.000 0.299 91 T C -2.580 172.133 174.700 0.021 0.000 1.230 91 T CA -1.360 60.749 62.100 0.015 0.000 1.007 91 T CB 1.299 70.178 68.868 0.018 0.000 1.289 91 T HN 0.405 nan 8.240 nan 0.000 0.508 92 P HA -0.042 nan 4.420 nan 0.000 0.218 92 P C 1.335 178.659 177.300 0.040 0.000 1.148 92 P CA 0.967 64.082 63.100 0.026 0.000 0.822 92 P CB 0.131 31.842 31.700 0.019 0.000 0.784 93 E N -0.136 120.088 120.200 0.040 0.000 2.204 93 E HA -0.119 4.236 4.350 0.008 0.000 0.195 93 E C 1.363 178.026 176.600 0.104 0.000 0.990 93 E CA 1.035 57.467 56.400 0.052 0.000 0.821 93 E CB -0.987 28.735 29.700 0.037 0.000 0.750 93 E HN 0.205 nan 8.360 nan 0.000 0.477 94 L N 0.606 121.891 121.223 0.104 0.000 2.628 94 L HA 0.203 4.548 4.340 0.008 0.000 0.229 94 L C 0.316 177.249 176.870 0.105 0.000 1.137 94 L CA -0.317 54.612 54.840 0.149 0.000 0.909 94 L CB -0.193 41.900 42.059 0.058 0.000 1.137 94 L HN 0.022 nan 8.230 nan 0.000 0.470 95 D N 0.954 121.414 120.400 0.100 0.000 2.472 95 D HA 0.232 4.878 4.640 0.008 0.000 0.248 95 D C 1.297 177.662 176.300 0.107 0.000 1.174 95 D CA 1.534 55.571 54.000 0.062 0.000 0.883 95 D CB 0.623 41.457 40.800 0.056 0.000 1.149 95 D HN 0.319 nan 8.370 nan 0.000 0.488 96 G N 3.498 112.285 108.800 -0.022 0.000 2.176 96 G HA2 -0.284 3.681 3.960 0.008 0.000 0.232 96 G HA3 -0.284 3.681 3.960 0.008 0.000 0.232 96 G C 0.630 175.249 174.900 -0.469 0.000 0.986 96 G CA -0.087 44.981 45.100 -0.053 0.000 0.643 96 G HN 0.712 nan 8.290 nan 0.000 0.522 97 I N 1.578 121.655 120.570 -0.821 0.000 2.845 97 I HA 0.311 4.486 4.170 0.008 0.000 0.296 97 I C 0.320 175.905 176.117 -0.888 0.000 1.216 97 I CA 0.108 60.485 61.300 -1.537 0.000 1.438 97 I CB 0.589 38.110 38.000 -0.799 0.000 1.342 97 I HN -0.013 nan 8.210 nan 0.000 0.577 98 V N 7.980 127.405 119.914 -0.815 0.000 2.459 98 V HA 0.442 4.567 4.120 0.008 0.000 0.295 98 V C -0.359 175.558 176.094 -0.295 0.000 1.029 98 V CA -0.520 61.536 62.300 -0.407 0.000 0.874 98 V CB 1.622 33.315 31.823 -0.217 0.000 0.985 98 V HN 0.594 nan 8.190 nan 0.000 0.438 99 V N 0.654 120.404 119.914 -0.272 0.000 2.588 99 V HA 0.653 4.778 4.120 0.008 0.000 0.304 99 V C -0.761 175.282 176.094 -0.084 0.000 1.042 99 V CA -0.674 61.522 62.300 -0.173 0.000 0.877 99 V CB 2.011 33.696 31.823 -0.231 0.000 0.996 99 V HN 0.749 nan 8.190 nan 0.000 0.425 100 D N 3.433 123.836 120.400 0.005 0.000 2.249 100 D HA 0.467 5.112 4.640 0.008 0.000 0.246 100 D C -0.396 175.915 176.300 0.018 0.000 1.114 100 D CA -0.025 54.015 54.000 0.067 0.000 0.854 100 D CB 2.396 43.295 40.800 0.164 0.000 1.132 100 D HN 0.543 nan 8.370 nan 0.000 0.461 101 V N 5.097 125.011 119.914 -0.000 0.000 2.439 101 V HA 0.235 4.361 4.120 0.008 0.000 0.282 101 V C -1.695 174.366 176.094 -0.055 0.000 1.039 101 V CA -1.450 60.791 62.300 -0.098 0.000 0.913 101 V CB 1.329 33.117 31.823 -0.057 0.000 0.983 101 V HN 0.428 nan 8.190 nan 0.000 0.460 102 P HA 0.062 nan 4.420 nan 0.000 0.271 102 P C 0.141 177.408 177.300 -0.055 0.000 1.244 102 P CA -0.069 62.981 63.100 -0.083 0.000 0.793 102 P CB 0.761 32.299 31.700 -0.270 0.000 0.984 103 D N 0.285 120.600 120.400 -0.142 0.000 2.347 103 D HA -0.088 4.557 4.640 0.008 0.000 0.215 103 D C 0.516 176.778 176.300 -0.063 0.000 0.976 103 D CA 0.715 54.601 54.000 -0.190 0.000 0.884 103 D CB 0.213 40.689 40.800 -0.540 0.000 0.915 103 D HN 0.537 nan 8.370 nan 0.000 0.526 104 R N -1.931 118.544 120.500 -0.042 0.000 2.680 104 R HA 0.351 4.696 4.340 0.008 0.000 0.269 104 R C -0.281 176.007 176.300 -0.021 0.000 1.026 104 R CA -0.794 55.310 56.100 0.006 0.000 0.889 104 R CB 0.938 31.258 30.300 0.034 0.000 1.241 104 R HN -0.293 nan 8.270 nan 0.000 0.463 105 Q N 0.460 120.226 119.800 -0.057 0.000 2.369 105 Q HA 0.186 4.531 4.340 0.008 0.000 0.254 105 Q C -0.333 175.501 176.000 -0.277 0.000 0.858 105 Q CA 0.745 56.415 55.803 -0.222 0.000 0.961 105 Q CB 0.624 29.123 28.738 -0.398 0.000 1.119 105 Q HN 0.561 nan 8.270 nan 0.000 0.538 106 W N 0.000 121.311 121.300 0.019 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 106 W CA 0.000 57.353 57.345 0.013 0.000 1.226 106 W CB 0.000 29.466 29.460 0.009 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535