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 2goo_1_F DATA FIRST_RESID 7 DATA SEQUENCE ETQEcLFFNA NWERDRTNQT GVEPcYGDKD KRRHcFATWK NISGSIEIVK DATA SEQUENCE QGcWLDDINc YDRTDcIEKK DSPEVYFccc EGNMcNEKFS YFP 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.607 176.600 0.011 0.000 1.382 7 E CA 0.000 56.405 56.400 0.009 0.000 0.976 7 E CB 0.000 29.710 29.700 0.016 0.000 0.812 8 T N 2.906 117.467 114.554 0.012 0.000 2.775 8 T HA 0.236 4.586 4.350 0.000 0.000 0.287 8 T C 0.799 175.494 174.700 -0.007 0.000 0.909 8 T CA 0.396 62.507 62.100 0.017 0.000 1.081 8 T CB 0.883 69.774 68.868 0.039 0.000 0.891 8 T HN 0.111 nan 8.240 nan 0.000 0.544 9 Q N 1.531 121.322 119.800 -0.015 0.000 2.378 9 Q HA 0.127 4.467 4.340 0.000 0.000 0.229 9 Q C 0.572 176.524 176.000 -0.080 0.000 0.882 9 Q CA 0.338 56.113 55.803 -0.047 0.000 0.936 9 Q CB 0.748 29.471 28.738 -0.025 0.000 1.092 9 Q HN 0.810 nan 8.270 nan 0.000 0.535 10 E N -1.360 118.817 120.200 -0.039 0.000 2.413 10 E HA 0.594 4.944 4.350 0.000 0.000 0.277 10 E C -1.350 175.256 176.600 0.011 0.000 0.958 10 E CA -0.958 55.422 56.400 -0.033 0.000 0.779 10 E CB 1.745 31.426 29.700 -0.032 0.000 1.278 10 E HN -0.089 nan 8.360 nan 0.000 0.456 11 c N 0.870 119.488 118.600 0.030 0.000 2.994 11 c HA 0.508 5.078 4.570 0.000 0.000 0.304 11 c C -0.516 173.616 174.090 0.070 0.000 1.273 11 c CA -0.811 55.552 56.329 0.056 0.000 1.537 11 c CB 1.420 43.984 42.510 0.090 0.000 2.001 11 c HN 0.815 nan 8.230 nan 0.000 0.471 12 L N 2.093 123.349 121.223 0.054 0.000 2.426 12 L HA 0.460 4.800 4.340 0.000 0.000 0.271 12 L C -0.577 176.368 176.870 0.125 0.000 1.169 12 L CA 0.504 55.388 54.840 0.072 0.000 0.836 12 L CB 0.078 42.152 42.059 0.025 0.000 1.112 12 L HN 0.630 nan 8.230 nan 0.000 0.465 13 F N 5.674 125.634 119.950 0.018 0.000 2.520 13 F HA 0.617 5.144 4.527 0.000 0.000 0.322 13 F C -1.439 174.436 175.800 0.126 0.000 1.103 13 F CA -0.867 57.155 58.000 0.037 0.000 0.926 13 F CB 1.353 40.369 39.000 0.027 0.000 1.154 13 F HN 0.354 nan 8.300 nan 0.000 0.453 14 F N 5.763 125.123 119.950 -0.983 0.000 2.596 14 F HA 0.433 4.960 4.527 0.000 0.000 0.311 14 F C -1.738 173.537 175.800 -0.876 0.000 1.116 14 F CA -0.599 56.925 58.000 -0.792 0.000 0.957 14 F CB 1.454 40.249 39.000 -0.342 0.000 1.250 14 F HN 0.504 nan 8.300 nan 0.000 0.444 15 N N 3.809 121.810 118.700 -1.165 0.000 2.577 15 N HA 0.450 5.190 4.740 0.000 0.000 0.275 15 N C 0.014 175.265 175.510 -0.433 0.000 1.091 15 N CA 0.211 52.942 53.050 -0.531 0.000 0.843 15 N CB 1.787 40.165 38.487 -0.181 0.000 1.295 15 N HN 0.733 nan 8.380 nan 0.000 0.530 16 A N 3.111 125.838 122.820 -0.155 0.000 2.019 16 A HA -0.095 4.225 4.320 0.000 0.000 0.219 16 A C 1.143 178.792 177.584 0.109 0.000 1.164 16 A CA 1.091 53.189 52.037 0.101 0.000 0.644 16 A CB -0.183 18.996 19.000 0.298 0.000 0.805 16 A HN 0.669 nan 8.150 nan 0.000 0.449 17 N N 0.099 118.839 118.700 0.067 0.000 2.313 17 N HA -0.016 4.724 4.740 0.000 0.000 0.207 17 N C 1.223 176.716 175.510 -0.029 0.000 1.141 17 N CA 0.382 53.432 53.050 0.001 0.000 0.830 17 N CB -0.333 38.173 38.487 0.032 0.000 1.008 17 N HN 0.889 nan 8.380 nan 0.000 0.481 18 W N 0.979 122.239 121.300 -0.067 0.000 2.325 18 W HA -0.135 4.525 4.660 0.000 0.000 0.299 18 W C 0.880 177.394 176.519 -0.009 0.000 1.215 18 W CA 0.627 57.949 57.345 -0.037 0.000 1.244 18 W CB -0.811 28.601 29.460 -0.080 0.000 1.140 18 W HN 0.119 nan 8.180 nan 0.000 0.523 19 E N 0.430 120.049 120.200 -0.969 0.000 2.110 19 E HA -0.200 4.151 4.350 0.000 0.000 0.193 19 E C 2.477 178.870 176.600 -0.345 0.000 0.988 19 E CA 1.523 57.414 56.400 -0.849 0.000 0.804 19 E CB -0.318 28.776 29.700 -1.010 0.000 0.745 19 E HN 0.216 nan 8.360 nan 0.000 0.458 20 R N 0.689 121.040 120.500 -0.248 0.000 2.075 20 R HA -0.115 4.225 4.340 0.000 0.000 0.226 20 R C 1.128 177.396 176.300 -0.054 0.000 1.114 20 R CA 1.470 57.496 56.100 -0.123 0.000 0.972 20 R CB 0.149 30.393 30.300 -0.092 0.000 0.869 20 R HN 0.046 nan 8.270 nan 0.000 0.437 21 D N 0.489 120.878 120.400 -0.018 0.000 2.312 21 D HA -0.053 4.587 4.640 0.000 0.000 0.211 21 D C 0.066 176.399 176.300 0.056 0.000 0.964 21 D CA 0.484 54.507 54.000 0.039 0.000 0.877 21 D CB 0.115 40.967 40.800 0.087 0.000 0.924 21 D HN 0.112 nan 8.370 nan 0.000 0.515 22 R N 0.168 120.698 120.500 0.050 0.000 3.422 22 R HA -0.136 4.205 4.340 0.000 0.000 0.267 22 R C 0.355 176.737 176.300 0.137 0.000 1.074 22 R CA 0.971 57.122 56.100 0.084 0.000 0.718 22 R CB -3.122 27.209 30.300 0.050 0.000 1.157 22 R HN 0.449 nan 8.270 nan 0.000 0.440 23 T N -3.429 111.249 114.554 0.207 0.000 2.819 23 T HA 0.471 4.821 4.350 0.000 0.000 0.271 23 T C 0.533 175.399 174.700 0.276 0.000 0.986 23 T CA -0.870 61.358 62.100 0.214 0.000 0.989 23 T CB 1.674 70.685 68.868 0.239 0.000 1.396 23 T HN 0.102 nan 8.240 nan 0.000 0.597 24 N N 0.623 119.452 118.700 0.215 0.000 2.445 24 N HA 0.171 4.912 4.740 0.000 0.000 0.264 24 N C 0.794 176.408 175.510 0.173 0.000 1.227 24 N CA -0.340 52.800 53.050 0.150 0.000 0.963 24 N CB 1.799 40.334 38.487 0.081 0.000 1.188 24 N HN 0.818 nan 8.380 nan 0.000 0.491 25 Q N 0.060 119.700 119.800 -0.267 0.000 2.178 25 Q HA 0.064 4.404 4.340 0.000 0.000 0.195 25 Q C -0.373 175.325 176.000 -0.504 0.000 0.960 25 Q CA 0.858 56.268 55.803 -0.655 0.000 0.843 25 Q CB 0.409 28.320 28.738 -1.378 0.000 0.927 25 Q HN 0.661 nan 8.270 nan 0.000 0.487 26 T N -1.003 113.436 114.554 -0.192 0.000 2.903 26 T HA 0.773 5.123 4.350 0.000 0.000 0.299 26 T C -0.286 174.507 174.700 0.155 0.000 1.093 26 T CA -0.365 61.754 62.100 0.032 0.000 1.002 26 T CB 1.855 70.774 68.868 0.085 0.000 1.127 26 T HN 0.539 nan 8.240 nan 0.000 0.488 27 G N 0.136 109.069 108.800 0.221 0.000 2.441 27 G HA2 0.408 4.368 3.960 0.000 0.000 0.222 27 G HA3 0.408 4.368 3.960 0.000 0.000 0.222 27 G C -1.928 173.071 174.900 0.164 0.000 1.254 27 G CA -0.361 44.829 45.100 0.151 0.000 0.959 27 G HN 0.846 nan 8.290 nan 0.000 0.474 28 V N 0.729 120.701 119.914 0.097 0.000 2.581 28 V HA 0.731 4.851 4.120 0.000 0.000 0.303 28 V C -0.284 175.825 176.094 0.025 0.000 1.041 28 V CA -0.483 61.858 62.300 0.068 0.000 0.907 28 V CB 1.666 33.505 31.823 0.026 0.000 0.994 28 V HN 0.838 nan 8.190 nan 0.000 0.442 29 E N 5.627 125.845 120.200 0.031 0.000 2.191 29 E HA 0.488 4.838 4.350 0.000 0.000 0.263 29 E C -2.771 173.787 176.600 -0.071 0.000 0.881 29 E CA -2.147 54.229 56.400 -0.041 0.000 0.757 29 E CB 2.575 32.284 29.700 0.015 0.000 1.147 29 E HN 0.452 nan 8.360 nan 0.000 0.414 30 P HA 0.120 nan 4.420 nan 0.000 0.275 30 P C -0.648 176.374 177.300 -0.463 0.000 1.227 30 P CA -0.429 62.488 63.100 -0.305 0.000 0.781 30 P CB 0.708 32.192 31.700 -0.360 0.000 0.906 31 c N 3.813 122.158 118.600 -0.425 0.000 2.303 31 c HA 0.481 5.051 4.570 0.000 0.000 0.326 31 c C -0.040 173.798 174.090 -0.420 0.000 1.285 31 c CA -0.384 55.759 56.329 -0.309 0.000 1.675 31 c CB -1.065 41.398 42.510 -0.078 0.000 2.289 31 c HN 0.503 nan 8.230 nan 0.000 0.512 32 Y N 1.109 121.429 120.300 0.034 0.000 2.377 32 Y HA 0.635 5.185 4.550 0.000 0.000 0.339 32 Y C 0.851 176.760 175.900 0.014 0.000 1.011 32 Y CA -0.255 57.856 58.100 0.018 0.000 1.093 32 Y CB 1.563 40.031 38.460 0.012 0.000 1.201 32 Y HN 0.840 nan 8.280 nan 0.000 0.455 33 G N 1.143 110.043 108.800 0.166 0.000 2.644 33 G HA2 0.379 4.339 3.960 0.000 0.000 0.307 33 G HA3 0.379 4.339 3.960 0.000 0.000 0.307 33 G C -0.894 174.049 174.900 0.071 0.000 1.250 33 G CA -0.468 44.684 45.100 0.087 0.000 0.996 33 G HN 0.498 nan 8.290 nan 0.000 0.489 34 D N -0.620 119.807 120.400 0.046 0.000 2.311 34 D HA 0.309 4.949 4.640 0.000 0.000 0.278 34 D C 0.172 176.488 176.300 0.026 0.000 1.189 34 D CA 0.213 54.233 54.000 0.033 0.000 1.117 34 D CB 0.341 41.158 40.800 0.028 0.000 1.168 34 D HN 0.220 nan 8.370 nan 0.000 0.509 35 K N 1.094 121.507 120.400 0.022 0.000 2.624 35 K HA 0.221 4.541 4.320 0.000 0.000 0.200 35 K C -1.440 175.169 176.600 0.015 0.000 1.036 35 K CA -0.265 56.032 56.287 0.017 0.000 1.029 35 K CB 1.095 33.603 32.500 0.013 0.000 1.317 35 K HN 0.168 nan 8.250 nan 0.000 0.555 36 D N 1.864 122.272 120.400 0.013 0.000 2.786 36 D HA -0.119 4.521 4.640 0.000 0.000 0.243 36 D C -0.650 175.654 176.300 0.008 0.000 1.084 36 D CA 0.943 54.947 54.000 0.006 0.000 0.731 36 D CB -0.261 40.540 40.800 0.002 0.000 1.079 36 D HN 0.392 nan 8.370 nan 0.000 0.435 37 K N 0.536 120.945 120.400 0.015 0.000 2.110 37 K HA 0.436 4.756 4.320 0.000 0.000 0.263 37 K C 1.048 177.643 176.600 -0.007 0.000 0.975 37 K CA -0.630 55.672 56.287 0.026 0.000 0.895 37 K CB 1.706 34.233 32.500 0.045 0.000 1.060 37 K HN 0.049 nan 8.250 nan 0.000 0.448 38 R N 1.592 122.079 120.500 -0.022 0.000 2.707 38 R HA 0.230 4.570 4.340 0.000 0.000 0.270 38 R C 0.211 176.372 176.300 -0.232 0.000 1.083 38 R CA -0.100 55.923 56.100 -0.128 0.000 1.182 38 R CB 0.477 30.692 30.300 -0.142 0.000 1.084 38 R HN 0.438 nan 8.270 nan 0.000 0.528 39 R N 0.400 120.707 120.500 -0.321 0.000 2.750 39 R HA 0.413 4.753 4.340 0.000 0.000 0.281 39 R C -0.870 175.236 176.300 -0.323 0.000 0.972 39 R CA -0.775 55.175 56.100 -0.249 0.000 0.912 39 R CB 2.055 32.315 30.300 -0.067 0.000 1.187 39 R HN 0.676 nan 8.270 nan 0.000 0.464 40 H N -0.802 118.421 119.070 0.254 0.000 2.946 40 H HA 0.509 5.066 4.556 0.000 0.000 0.365 40 H C -0.840 174.679 175.328 0.318 0.000 1.197 40 H CA -0.807 55.419 56.048 0.296 0.000 1.131 40 H CB 1.777 31.789 29.762 0.417 0.000 1.849 40 H HN 0.453 nan 8.280 nan 0.000 0.555 41 c N 1.611 120.445 118.600 0.390 0.000 2.562 41 c HA 0.670 5.240 4.570 0.000 0.000 0.332 41 c C -0.819 173.421 174.090 0.250 0.000 1.201 41 c CA -0.877 55.629 56.329 0.296 0.000 1.803 41 c CB 0.015 42.605 42.510 0.133 0.000 2.328 41 c HN 0.720 nan 8.230 nan 0.000 0.500 42 F N 0.101 120.073 119.950 0.037 0.000 2.613 42 F HA 0.904 5.431 4.527 0.000 0.000 0.314 42 F C -0.441 175.261 175.800 -0.163 0.000 1.075 42 F CA -0.868 56.993 58.000 -0.232 0.000 0.945 42 F CB 1.116 39.924 39.000 -0.320 0.000 1.310 42 F HN 0.730 nan 8.300 nan 0.000 0.467 43 A N 1.494 124.104 122.820 -0.349 0.000 2.414 43 A HA 0.768 5.089 4.320 0.000 0.000 0.306 43 A C -1.082 176.479 177.584 -0.038 0.000 1.054 43 A CA -0.715 51.109 52.037 -0.355 0.000 0.724 43 A CB 1.704 20.393 19.000 -0.517 0.000 1.267 43 A HN 0.996 nan 8.150 nan 0.000 0.418 44 T N 1.621 116.239 114.554 0.107 0.000 2.916 44 T HA 0.712 5.062 4.350 0.000 0.000 0.298 44 T C -1.713 173.119 174.700 0.219 0.000 1.031 44 T CA -0.190 62.037 62.100 0.212 0.000 0.993 44 T CB 0.616 69.713 68.868 0.381 0.000 1.045 44 T HN 1.362 nan 8.240 nan 0.000 0.454 45 W N 2.695 123.935 121.300 -0.100 0.000 3.146 45 W HA 0.775 5.435 4.660 0.000 0.000 0.319 45 W C -1.678 174.853 176.519 0.021 0.000 1.258 45 W CA -1.113 56.168 57.345 -0.106 0.000 1.189 45 W CB 0.716 30.018 29.460 -0.263 0.000 1.412 45 W HN 0.549 nan 8.180 nan 0.000 0.567 46 K N 1.527 122.023 120.400 0.161 0.000 2.106 46 K HA 0.415 4.735 4.320 0.000 0.000 0.246 46 K C -0.880 175.797 176.600 0.129 0.000 0.987 46 K CA -1.024 55.331 56.287 0.112 0.000 0.904 46 K CB 1.028 33.585 32.500 0.095 0.000 1.071 46 K HN 0.448 nan 8.250 nan 0.000 0.453 47 N N 2.364 121.105 118.700 0.069 0.000 2.653 47 N HA 0.189 4.929 4.740 0.000 0.000 0.261 47 N C -1.524 174.009 175.510 0.039 0.000 1.216 47 N CA -0.304 52.741 53.050 -0.008 0.000 0.784 47 N CB 0.524 38.824 38.487 -0.312 0.000 1.327 47 N HN 0.505 nan 8.380 nan 0.000 0.539 48 I N 1.949 122.541 120.570 0.035 0.000 2.278 48 I HA 0.072 4.242 4.170 0.000 0.000 0.296 48 I C 0.660 176.792 176.117 0.024 0.000 1.121 48 I CA -0.207 61.114 61.300 0.035 0.000 1.267 48 I CB 0.181 38.200 38.000 0.031 0.000 1.447 48 I HN 0.414 nan 8.210 nan 0.000 0.509 49 S N 5.250 120.969 115.700 0.031 0.000 3.447 49 S HA -0.209 4.262 4.470 0.000 0.000 0.371 49 S C 1.256 175.864 174.600 0.014 0.000 0.951 49 S CA 0.802 59.018 58.200 0.028 0.000 1.269 49 S CB -0.977 62.238 63.200 0.026 0.000 0.919 49 S HN 1.238 nan 8.310 nan 0.000 0.516 50 G N -0.158 108.645 108.800 0.004 0.000 2.225 50 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 50 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 50 G C 0.131 175.011 174.900 -0.033 0.000 0.988 50 G CA 0.475 45.566 45.100 -0.015 0.000 0.625 50 G HN 1.597 nan 8.290 nan 0.000 0.527 51 S N 0.755 116.443 115.700 -0.021 0.000 2.399 51 S HA 0.632 5.102 4.470 0.000 0.000 0.301 51 S C 0.535 175.123 174.600 -0.019 0.000 1.093 51 S CA -0.682 57.504 58.200 -0.023 0.000 1.077 51 S CB -0.126 63.070 63.200 -0.007 0.000 0.980 51 S HN 0.395 nan 8.310 nan 0.000 0.494 52 I N 4.765 125.308 120.570 -0.045 0.000 2.379 52 I HA 0.236 4.406 4.170 0.000 0.000 0.290 52 I C 0.649 176.765 176.117 -0.001 0.000 1.063 52 I CA 0.008 61.292 61.300 -0.026 0.000 1.351 52 I CB 0.696 38.614 38.000 -0.138 0.000 1.410 52 I HN 0.627 nan 8.210 nan 0.000 0.505 53 E N 8.249 128.491 120.200 0.069 0.000 2.101 53 E HA 0.348 4.699 4.350 0.000 0.000 0.260 53 E C -0.531 176.125 176.600 0.093 0.000 0.897 53 E CA -0.735 55.700 56.400 0.060 0.000 0.744 53 E CB 0.801 30.546 29.700 0.074 0.000 1.140 53 E HN 0.520 nan 8.360 nan 0.000 0.419 54 I N 4.376 124.932 120.570 -0.023 0.000 2.683 54 I HA -0.084 4.086 4.170 0.000 0.000 0.286 54 I C 1.066 177.217 176.117 0.057 0.000 1.175 54 I CA -0.039 61.211 61.300 -0.082 0.000 1.429 54 I CB 1.042 38.772 38.000 -0.451 0.000 1.371 54 I HN 0.476 nan 8.210 nan 0.000 0.569 55 V N 5.178 125.188 119.914 0.160 0.000 2.627 55 V HA 0.164 4.284 4.120 0.000 0.000 0.239 55 V C 0.585 176.871 176.094 0.319 0.000 1.077 55 V CA 0.882 63.330 62.300 0.247 0.000 1.103 55 V CB -0.130 31.807 31.823 0.190 0.000 0.802 55 V HN 0.668 nan 8.190 nan 0.000 0.482 56 K N -0.155 120.394 120.400 0.248 0.000 2.546 56 K HA 0.629 4.949 4.320 0.000 0.000 0.264 56 K C -1.490 175.053 176.600 -0.096 0.000 0.937 56 K CA -0.432 55.974 56.287 0.197 0.000 0.833 56 K CB 2.794 35.529 32.500 0.391 0.000 1.378 56 K HN 0.170 nan 8.250 nan 0.000 0.432 57 Q N 0.090 119.712 119.800 -0.295 0.000 2.389 57 Q HA 0.756 5.096 4.340 0.000 0.000 0.277 57 Q C -0.720 174.971 176.000 -0.515 0.000 1.082 57 Q CA -0.941 54.487 55.803 -0.626 0.000 0.810 57 Q CB 2.689 31.253 28.738 -0.291 0.000 1.374 57 Q HN 0.830 nan 8.270 nan 0.000 0.422 58 G N -0.169 108.250 108.800 -0.634 0.000 2.336 58 G HA2 0.230 4.191 3.960 0.000 0.000 0.286 58 G HA3 0.230 4.191 3.960 0.000 0.000 0.286 58 G C -1.194 173.881 174.900 0.292 0.000 1.269 58 G CA -0.730 44.423 45.100 0.088 0.000 0.873 58 G HN 0.681 nan 8.290 nan 0.000 0.494 59 c N 0.326 119.191 118.600 0.442 0.000 2.604 59 c HA 0.727 5.297 4.570 0.000 0.000 0.396 59 c C -0.119 174.390 174.090 0.698 0.000 1.282 59 c CA -0.072 56.524 56.329 0.446 0.000 2.292 59 c CB 0.392 43.048 42.510 0.244 0.000 2.633 59 c HN 0.498 nan 8.230 nan 0.000 0.620 60 W N 3.025 124.544 121.300 0.364 0.000 3.097 60 W HA 0.461 5.121 4.660 0.000 0.000 0.335 60 W C -1.649 175.035 176.519 0.275 0.000 1.114 60 W CA -0.741 56.800 57.345 0.327 0.000 1.231 60 W CB 0.998 30.705 29.460 0.412 0.000 1.388 60 W HN 0.370 nan 8.180 nan 0.000 0.485 61 L N 4.452 125.621 121.223 -0.091 0.000 2.452 61 L HA 0.046 4.387 4.340 0.000 0.000 0.267 61 L C 1.060 178.047 176.870 0.196 0.000 1.188 61 L CA 0.288 55.119 54.840 -0.015 0.000 0.821 61 L CB -0.051 41.917 42.059 -0.151 0.000 1.102 61 L HN 0.366 nan 8.230 nan 0.000 0.470 62 D N 2.152 122.678 120.400 0.210 0.000 3.264 62 D HA -0.171 4.469 4.640 0.000 0.000 0.213 62 D C -0.677 175.858 176.300 0.393 0.000 1.112 62 D CA 0.913 55.137 54.000 0.372 0.000 0.777 62 D CB 0.201 41.138 40.800 0.229 0.000 1.156 62 D HN 0.444 nan 8.370 nan 0.000 0.556 63 D N 4.115 124.836 120.400 0.535 0.000 2.764 63 D HA 0.069 4.709 4.640 0.000 0.000 0.227 63 D C 0.978 177.101 176.300 -0.296 0.000 1.347 63 D CA -0.643 53.451 54.000 0.157 0.000 0.953 63 D CB 0.816 41.844 40.800 0.379 0.000 1.476 63 D HN 0.374 nan 8.370 nan 0.000 0.585 64 I N 3.378 123.612 120.570 -0.560 0.000 2.423 64 I HA -0.239 3.932 4.170 0.000 0.000 0.254 64 I C 1.306 177.104 176.117 -0.531 0.000 1.151 64 I CA 0.970 61.660 61.300 -1.016 0.000 1.421 64 I CB 0.181 37.876 38.000 -0.509 0.000 1.079 64 I HN 0.340 nan 8.210 nan 0.000 0.431 65 N N 0.031 118.584 118.700 -0.244 0.000 2.520 65 N HA -0.104 4.636 4.740 0.000 0.000 0.185 65 N C 1.243 176.696 175.510 -0.096 0.000 1.068 65 N CA 1.289 54.277 53.050 -0.104 0.000 0.911 65 N CB -0.161 38.318 38.487 -0.013 0.000 0.961 65 N HN 0.478 nan 8.380 nan 0.000 0.446 66 c N -0.186 118.296 118.600 -0.197 0.000 3.183 66 c HA 0.265 4.835 4.570 0.000 0.000 0.285 66 c C 0.320 174.415 174.090 0.007 0.000 1.313 66 c CA -1.041 55.154 56.329 -0.224 0.000 1.711 66 c CB -1.332 40.798 42.510 -0.633 0.000 2.135 66 c HN 0.151 nan 8.230 nan 0.000 0.651 67 Y N 3.034 123.326 120.300 -0.013 0.000 2.632 67 Y HA 0.129 4.679 4.550 0.000 0.000 0.329 67 Y C 0.995 176.944 175.900 0.082 0.000 1.174 67 Y CA 0.477 58.641 58.100 0.108 0.000 1.469 67 Y CB -0.368 38.160 38.460 0.112 0.000 1.242 67 Y HN 0.444 nan 8.280 nan 0.000 0.540 68 D N 1.685 122.231 120.400 0.243 0.000 2.772 68 D HA -0.253 4.387 4.640 0.000 0.000 0.233 68 D C -0.244 176.127 176.300 0.118 0.000 1.143 68 D CA 0.566 54.652 54.000 0.144 0.000 0.700 68 D CB -0.888 39.983 40.800 0.118 0.000 1.076 68 D HN 0.586 nan 8.370 nan 0.000 0.430 69 R N 0.258 120.831 120.500 0.123 0.000 2.275 69 R HA 0.307 4.647 4.340 0.000 0.000 0.326 69 R C 1.603 177.956 176.300 0.088 0.000 0.973 69 R CA -0.129 56.025 56.100 0.090 0.000 0.854 69 R CB 0.754 31.096 30.300 0.070 0.000 1.156 69 R HN 0.118 nan 8.270 nan 0.000 0.487 70 T N -2.229 112.369 114.554 0.074 0.000 3.067 70 T HA 0.069 4.419 4.350 0.000 0.000 0.257 70 T C 0.487 175.222 174.700 0.059 0.000 1.105 70 T CA 0.339 62.478 62.100 0.066 0.000 1.104 70 T CB 0.307 69.207 68.868 0.053 0.000 0.925 70 T HN 0.289 nan 8.240 nan 0.000 0.498 71 D N 0.131 120.569 120.400 0.063 0.000 2.269 71 D HA 0.339 4.980 4.640 0.000 0.000 0.244 71 D C -1.025 175.319 176.300 0.073 0.000 0.992 71 D CA -0.625 53.415 54.000 0.067 0.000 0.894 71 D CB 2.018 42.868 40.800 0.083 0.000 1.248 71 D HN 0.102 nan 8.370 nan 0.000 0.468 72 c N 2.845 121.489 118.600 0.073 0.000 2.168 72 c HA 0.483 5.053 4.570 0.000 0.000 0.333 72 c C -0.300 173.878 174.090 0.146 0.000 1.106 72 c CA -0.403 55.969 56.329 0.073 0.000 1.574 72 c CB -2.239 40.306 42.510 0.058 0.000 2.055 72 c HN 0.287 nan 8.230 nan 0.000 0.473 73 I N 4.003 124.670 120.570 0.161 0.000 2.466 73 I HA 0.367 4.537 4.170 0.000 0.000 0.289 73 I C -0.339 175.933 176.117 0.257 0.000 1.026 73 I CA -0.518 60.931 61.300 0.248 0.000 1.078 73 I CB 1.662 39.839 38.000 0.295 0.000 1.249 73 I HN 0.369 nan 8.210 nan 0.000 0.429 74 E N 5.709 126.139 120.200 0.385 0.000 2.257 74 E HA 0.170 4.521 4.350 0.000 0.000 0.278 74 E C -0.144 176.660 176.600 0.339 0.000 1.049 74 E CA 0.234 56.839 56.400 0.342 0.000 0.876 74 E CB 0.814 30.759 29.700 0.410 0.000 1.035 74 E HN 0.480 nan 8.360 nan 0.000 0.419 75 K N 3.339 123.868 120.400 0.216 0.000 2.358 75 K HA 0.175 4.495 4.320 0.000 0.000 0.200 75 K C -0.102 176.567 176.600 0.115 0.000 1.030 75 K CA -0.134 56.247 56.287 0.157 0.000 1.097 75 K CB 0.557 33.130 32.500 0.122 0.000 0.862 75 K HN 0.347 nan 8.250 nan 0.000 0.534 76 K N 1.462 121.940 120.400 0.130 0.000 2.098 76 K HA 0.071 4.391 4.320 0.000 0.000 0.257 76 K C -0.504 176.173 176.600 0.129 0.000 0.999 76 K CA -0.514 55.818 56.287 0.075 0.000 0.924 76 K CB 0.767 33.271 32.500 0.006 0.000 1.028 76 K HN -0.133 nan 8.250 nan 0.000 0.466 77 D N 0.795 121.237 120.400 0.070 0.000 2.325 77 D HA -0.028 4.612 4.640 0.000 0.000 0.251 77 D C -0.343 175.998 176.300 0.068 0.000 1.196 77 D CA 0.468 54.528 54.000 0.100 0.000 0.866 77 D CB 0.496 41.325 40.800 0.050 0.000 1.101 77 D HN 0.450 nan 8.370 nan 0.000 0.476 78 S N 3.855 119.661 115.700 0.177 0.000 3.247 78 S HA -0.126 4.344 4.470 0.000 0.000 0.341 78 S C -2.218 172.241 174.600 -0.236 0.000 0.924 78 S CA -0.292 57.907 58.200 -0.003 0.000 1.323 78 S CB -0.726 62.517 63.200 0.071 0.000 0.918 78 S HN 0.493 nan 8.310 nan 0.000 0.523 79 P HA 0.287 nan 4.420 nan 0.000 0.276 79 P C 0.606 177.587 177.300 -0.532 0.000 1.252 79 P CA -0.401 62.382 63.100 -0.527 0.000 0.802 79 P CB 0.547 31.863 31.700 -0.640 0.000 1.035 80 E N -0.686 119.331 120.200 -0.304 0.000 2.250 80 E HA 0.082 4.432 4.350 0.000 0.000 0.192 80 E C -0.094 176.418 176.600 -0.146 0.000 0.986 80 E CA 0.585 56.883 56.400 -0.171 0.000 0.849 80 E CB 0.231 29.871 29.700 -0.100 0.000 0.797 80 E HN 0.133 nan 8.360 nan 0.000 0.482 81 V N 1.963 121.747 119.914 -0.217 0.000 2.409 81 V HA 0.199 4.319 4.120 0.000 0.000 0.290 81 V C -1.059 174.840 176.094 -0.326 0.000 1.017 81 V CA -0.829 61.368 62.300 -0.172 0.000 0.841 81 V CB 0.483 32.248 31.823 -0.097 0.000 1.003 81 V HN 0.056 nan 8.190 nan 0.000 0.426 82 Y N 4.577 124.485 120.300 -0.652 0.000 2.309 82 Y HA 0.593 5.144 4.550 0.000 0.000 0.327 82 Y C -0.210 175.157 175.900 -0.890 0.000 1.172 82 Y CA -0.414 57.077 58.100 -1.015 0.000 1.280 82 Y CB 1.027 38.251 38.460 -2.061 0.000 1.234 82 Y HN 0.629 nan 8.280 nan 0.000 0.512 83 F N 3.277 122.868 119.950 -0.597 0.000 2.591 83 F HA 0.673 5.201 4.527 0.000 0.000 0.309 83 F C -1.241 174.485 175.800 -0.124 0.000 1.098 83 F CA -1.251 56.561 58.000 -0.313 0.000 0.937 83 F CB 1.147 40.006 39.000 -0.235 0.000 1.250 83 F HN 0.708 nan 8.300 nan 0.000 0.447 84 c N 2.961 120.982 118.600 -0.964 0.000 3.086 84 c HA 0.916 5.487 4.570 0.000 0.000 0.311 84 c C -0.598 172.843 174.090 -1.082 0.000 1.260 84 c CA -1.109 54.778 56.329 -0.737 0.000 1.426 84 c CB 0.626 43.077 42.510 -0.098 0.000 1.826 84 c HN 1.299 nan 8.230 nan 0.000 0.474 85 c N 1.196 119.419 118.600 -0.629 0.000 2.994 85 c HA 1.034 5.604 4.570 0.000 0.000 0.304 85 c C 0.153 174.159 174.090 -0.141 0.000 1.273 85 c CA -0.259 55.833 56.329 -0.396 0.000 1.537 85 c CB 0.443 42.663 42.510 -0.484 0.000 2.001 85 c HN 1.716 nan 8.230 nan 0.000 0.471 86 c N 0.200 118.791 118.600 -0.015 0.000 3.323 86 c HA 0.858 5.429 4.570 0.000 0.000 0.324 86 c C -0.997 173.220 174.090 0.211 0.000 1.428 86 c CA -0.480 55.891 56.329 0.070 0.000 1.368 86 c CB 1.055 43.600 42.510 0.059 0.000 1.731 86 c HN 1.026 nan 8.230 nan 0.000 0.455 87 E N 0.203 120.539 120.200 0.226 0.000 2.207 87 E HA 0.640 4.990 4.350 0.000 0.000 0.270 87 E C -0.105 176.582 176.600 0.144 0.000 0.927 87 E CA -0.118 56.439 56.400 0.262 0.000 0.799 87 E CB 1.910 31.766 29.700 0.260 0.000 1.172 87 E HN 1.642 nan 8.360 nan 0.000 0.404 88 G N 2.297 111.165 108.800 0.114 0.000 2.697 88 G HA2 -0.183 3.777 3.960 0.000 0.000 0.684 88 G HA3 -0.183 3.777 3.960 0.000 0.000 0.684 88 G C -0.706 174.229 174.900 0.058 0.000 1.274 88 G CA -1.016 44.127 45.100 0.070 0.000 0.806 88 G HN 0.547 nan 8.290 nan 0.000 0.644 89 N N 1.769 120.491 118.700 0.038 0.000 2.294 89 N HA 0.060 4.800 4.740 0.000 0.000 0.263 89 N C 1.505 177.032 175.510 0.027 0.000 1.281 89 N CA 0.864 53.930 53.050 0.027 0.000 0.846 89 N CB -0.016 38.480 38.487 0.016 0.000 1.061 89 N HN 0.733 nan 8.380 nan 0.000 0.478 90 M N 1.372 120.989 119.600 0.028 0.000 2.703 90 M HA -0.249 4.232 4.480 0.000 0.000 0.186 90 M C 1.680 177.992 176.300 0.021 0.000 0.582 90 M CA 0.598 55.912 55.300 0.022 0.000 0.578 90 M CB -3.200 29.406 32.600 0.011 0.000 2.115 90 M HN 0.777 nan 8.290 nan 0.000 0.611 91 c N 0.350 118.971 118.600 0.035 0.000 2.430 91 c HA -0.028 4.543 4.570 0.000 0.000 0.288 91 c C 2.016 176.122 174.090 0.026 0.000 1.448 91 c CA 0.973 57.324 56.329 0.035 0.000 1.784 91 c CB -1.249 41.295 42.510 0.057 0.000 1.776 91 c HN 0.769 nan 8.230 nan 0.000 0.547 92 N N 1.061 119.771 118.700 0.016 0.000 2.336 92 N HA -0.032 4.708 4.740 0.000 0.000 0.189 92 N C 1.287 176.813 175.510 0.027 0.000 1.113 92 N CA 0.651 53.701 53.050 0.000 0.000 0.858 92 N CB -0.785 37.659 38.487 -0.073 0.000 0.970 92 N HN 0.753 nan 8.380 nan 0.000 0.471 93 E N 0.471 120.674 120.200 0.004 0.000 2.085 93 E HA -0.060 4.291 4.350 0.000 0.000 0.194 93 E C -0.276 176.281 176.600 -0.073 0.000 0.994 93 E CA 1.077 57.463 56.400 -0.024 0.000 0.801 93 E CB 0.231 29.910 29.700 -0.034 0.000 0.743 93 E HN 0.348 nan 8.360 nan 0.000 0.453 94 K N -0.196 120.150 120.400 -0.090 0.000 2.378 94 K HA 0.352 4.672 4.320 0.000 0.000 0.252 94 K C -1.120 175.383 176.600 -0.162 0.000 0.931 94 K CA -0.713 55.427 56.287 -0.245 0.000 0.794 94 K CB 1.793 34.161 32.500 -0.219 0.000 1.181 94 K HN -0.036 nan 8.250 nan 0.000 0.425 95 F N -1.613 118.152 119.950 -0.309 0.000 2.588 95 F HA 0.685 5.212 4.527 0.000 0.000 0.310 95 F C -0.594 174.986 175.800 -0.368 0.000 1.082 95 F CA -0.847 56.949 58.000 -0.340 0.000 0.929 95 F CB 1.647 40.333 39.000 -0.525 0.000 1.254 95 F HN 0.287 nan 8.300 nan 0.000 0.455 96 S N 0.487 116.191 115.700 0.006 0.000 2.709 96 S HA 0.622 5.092 4.470 0.000 0.000 0.302 96 S C -2.222 172.445 174.600 0.112 0.000 1.127 96 S CA -0.759 57.382 58.200 -0.098 0.000 0.905 96 S CB 2.017 65.097 63.200 -0.200 0.000 1.151 96 S HN 0.755 nan 8.310 nan 0.000 0.510 97 Y N 1.150 121.245 120.300 -0.342 0.000 2.329 97 Y HA 0.656 5.206 4.550 0.000 0.000 0.328 97 Y C -2.247 173.367 175.900 -0.478 0.000 0.992 97 Y CA -1.727 56.290 58.100 -0.138 0.000 1.151 97 Y CB 0.660 39.183 38.460 0.104 0.000 1.150 97 Y HN 0.555 nan 8.280 nan 0.000 0.450 98 F N 7.754 127.617 119.950 -0.144 0.000 2.824 98 F HA 0.479 5.006 4.527 0.000 0.000 0.375 98 F C -2.353 173.287 175.800 -0.268 0.000 1.190 98 F CA -2.415 55.440 58.000 -0.241 0.000 1.180 98 F CB 0.943 39.901 39.000 -0.071 0.000 1.477 98 F HN 0.371 nan 8.300 nan 0.000 0.542 99 P HA 0.000 nan 4.420 nan 0.000 0.216 99 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 99 P CB 0.000 31.586 31.700 -0.190 0.000 0.726