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 1lti_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 P HA 0.363 nan 4.420 nan 0.000 0.269 2 P C 0.068 177.375 177.300 0.011 0.000 1.217 2 P CA 0.013 63.122 63.100 0.016 0.000 0.783 2 P CB 0.451 32.167 31.700 0.028 0.000 0.898 3 Q N -0.638 119.166 119.800 0.005 0.000 2.171 3 Q HA 0.203 4.543 4.340 0.000 0.000 0.218 3 Q C -0.375 175.625 176.000 -0.001 0.000 0.822 3 Q CA 0.290 56.095 55.803 0.003 0.000 0.987 3 Q CB 0.868 29.606 28.738 0.000 0.000 1.144 3 Q HN 0.442 nan 8.270 nan 0.000 0.494 4 T N -0.553 114.000 114.554 -0.000 0.000 2.885 4 T HA 0.224 4.574 4.350 0.000 0.000 0.322 4 T C 0.414 175.109 174.700 -0.008 0.000 1.387 4 T CA -0.588 61.508 62.100 -0.006 0.000 1.041 4 T CB 1.644 70.507 68.868 -0.009 0.000 1.287 4 T HN 0.110 nan 8.240 nan 0.000 0.491 5 I N 1.469 122.029 120.570 -0.018 0.000 2.286 5 I HA -0.171 3.999 4.170 0.000 0.000 0.248 5 I C 2.188 178.289 176.117 -0.027 0.000 1.115 5 I CA 1.774 63.057 61.300 -0.029 0.000 1.392 5 I CB 0.128 38.101 38.000 -0.045 0.000 1.065 5 I HN 0.709 nan 8.210 nan 0.000 0.418 6 T N 0.306 114.846 114.554 -0.025 0.000 2.674 6 T HA -0.268 4.082 4.350 0.000 0.000 0.265 6 T C 1.720 176.414 174.700 -0.010 0.000 1.039 6 T CA 1.868 63.954 62.100 -0.023 0.000 1.150 6 T CB -0.296 68.557 68.868 -0.024 0.000 0.864 6 T HN 0.523 nan 8.240 nan 0.000 0.427 7 E N 0.669 120.866 120.200 -0.006 0.000 2.085 7 E HA -0.129 4.221 4.350 0.000 0.000 0.194 7 E C 2.257 178.865 176.600 0.013 0.000 0.994 7 E CA 0.886 57.285 56.400 -0.001 0.000 0.801 7 E CB -0.266 29.433 29.700 -0.002 0.000 0.743 7 E HN 0.447 nan 8.360 nan 0.000 0.453 8 L N 0.321 121.562 121.223 0.030 0.000 2.027 8 L HA -0.175 4.165 4.340 0.000 0.000 0.206 8 L C 2.674 179.634 176.870 0.151 0.000 1.074 8 L CA 1.442 56.331 54.840 0.082 0.000 0.745 8 L CB -0.375 41.724 42.059 0.067 0.000 0.898 8 L HN 0.410 nan 8.230 nan 0.000 0.433 9 c N -0.153 118.493 118.600 0.076 0.000 2.425 9 c HA -0.154 4.416 4.570 0.000 0.000 0.277 9 c C 3.238 177.395 174.090 0.112 0.000 1.280 9 c CA 1.321 57.693 56.329 0.072 0.000 1.744 9 c CB -0.893 41.598 42.510 -0.032 0.000 1.989 9 c HN 0.796 nan 8.230 nan 0.000 0.491 10 S N 0.064 115.792 115.700 0.047 0.000 2.507 10 S HA -0.096 4.374 4.470 0.000 0.000 0.235 10 S C 1.326 175.914 174.600 -0.020 0.000 0.988 10 S CA 1.196 59.406 58.200 0.017 0.000 0.944 10 S CB -0.706 62.492 63.200 -0.004 0.000 0.762 10 S HN 0.787 nan 8.310 nan 0.000 0.526 11 E N -0.171 119.987 120.200 -0.069 0.000 2.427 11 E HA 0.075 4.425 4.350 0.000 0.000 0.196 11 E C -0.581 175.704 176.600 -0.526 0.000 1.028 11 E CA 0.353 56.579 56.400 -0.290 0.000 0.864 11 E CB 0.043 29.519 29.700 -0.372 0.000 0.813 11 E HN 0.671 nan 8.360 nan 0.000 0.514 12 Y N 0.306 120.635 120.300 0.048 0.000 2.528 12 Y HA 0.369 4.919 4.550 0.000 0.000 0.335 12 Y C 0.474 176.436 175.900 0.104 0.000 1.093 12 Y CA -1.150 57.014 58.100 0.107 0.000 1.134 12 Y CB 0.997 39.561 38.460 0.173 0.000 1.253 12 Y HN -0.266 nan 8.280 nan 0.000 0.478 13 R N 0.167 120.840 120.500 0.287 0.000 2.532 13 R HA 0.336 4.676 4.340 0.000 0.000 0.272 13 R C -0.353 176.113 176.300 0.277 0.000 1.032 13 R CA -0.771 55.451 56.100 0.203 0.000 1.089 13 R CB 0.192 30.581 30.300 0.148 0.000 1.098 13 R HN 0.803 nan 8.270 nan 0.000 0.526 14 N N -1.435 117.385 118.700 0.200 0.000 2.714 14 N HA -0.216 4.524 4.740 0.000 0.000 0.250 14 N C -0.780 174.885 175.510 0.259 0.000 1.117 14 N CA 1.437 54.617 53.050 0.217 0.000 0.719 14 N CB -1.126 37.497 38.487 0.227 0.000 1.081 14 N HN 0.844 nan 8.380 nan 0.000 0.557 15 T N -2.961 111.702 114.554 0.182 0.000 2.936 15 T HA 0.629 4.979 4.350 0.000 0.000 0.282 15 T C -0.316 174.416 174.700 0.054 0.000 1.003 15 T CA -0.740 61.400 62.100 0.067 0.000 1.005 15 T CB 2.847 71.692 68.868 -0.038 0.000 1.097 15 T HN 0.219 nan 8.240 nan 0.000 0.532 16 Q N 0.319 120.134 119.800 0.024 0.000 2.403 16 Q HA 0.398 4.738 4.340 0.000 0.000 0.267 16 Q C -1.955 174.045 176.000 0.001 0.000 0.991 16 Q CA -0.827 54.983 55.803 0.011 0.000 0.906 16 Q CB 1.904 30.671 28.738 0.049 0.000 1.422 16 Q HN 0.669 nan 8.270 nan 0.000 0.400 17 I N 3.440 123.971 120.570 -0.066 0.000 2.396 17 I HA 0.309 4.479 4.170 0.000 0.000 0.292 17 I C -0.837 175.204 176.117 -0.127 0.000 0.999 17 I CA -0.162 61.102 61.300 -0.059 0.000 1.310 17 I CB 0.683 38.641 38.000 -0.069 0.000 1.404 17 I HN 0.656 nan 8.210 nan 0.000 0.496 18 Y N 3.319 123.563 120.300 -0.095 0.000 2.364 18 Y HA 0.285 4.836 4.550 0.000 0.000 0.340 18 Y C 0.452 176.280 175.900 -0.119 0.000 0.975 18 Y CA -0.511 57.543 58.100 -0.076 0.000 1.089 18 Y CB 1.986 40.398 38.460 -0.080 0.000 1.192 18 Y HN 0.385 nan 8.280 nan 0.000 0.454 19 T N 5.578 120.145 114.554 0.021 0.000 2.753 19 T HA 0.289 4.639 4.350 0.000 0.000 0.297 19 T C 0.927 175.600 174.700 -0.045 0.000 0.981 19 T CA -0.291 61.791 62.100 -0.030 0.000 0.956 19 T CB 0.401 69.246 68.868 -0.037 0.000 0.936 19 T HN 0.454 nan 8.240 nan 0.000 0.463 20 I N 2.268 122.763 120.570 -0.126 0.000 2.681 20 I HA 0.121 4.291 4.170 0.000 0.000 0.247 20 I C 1.406 177.427 176.117 -0.159 0.000 1.091 20 I CA 0.464 61.620 61.300 -0.240 0.000 1.442 20 I CB -1.076 36.609 38.000 -0.525 0.000 1.219 20 I HN 0.638 nan 8.210 nan 0.000 0.451 21 N N 2.439 121.070 118.700 -0.116 0.000 2.725 21 N HA -0.217 4.523 4.740 0.000 0.000 0.251 21 N C -0.694 174.795 175.510 -0.034 0.000 1.031 21 N CA 0.929 53.944 53.050 -0.058 0.000 0.720 21 N CB -0.836 37.628 38.487 -0.038 0.000 0.930 21 N HN 0.587 nan 8.380 nan 0.000 0.543 22 D N -1.208 119.175 120.400 -0.029 0.000 2.710 22 D HA 0.325 4.966 4.640 0.000 0.000 0.276 22 D C -0.930 175.464 176.300 0.156 0.000 1.267 22 D CA -0.501 53.533 54.000 0.056 0.000 0.772 22 D CB 0.731 41.575 40.800 0.075 0.000 1.299 22 D HN 0.351 nan 8.370 nan 0.000 0.421 23 K N 0.768 121.285 120.400 0.195 0.000 2.107 23 K HA 0.566 4.886 4.320 0.000 0.000 0.251 23 K C 0.136 176.956 176.600 0.368 0.000 1.012 23 K CA -0.698 55.726 56.287 0.229 0.000 0.920 23 K CB 0.913 33.481 32.500 0.113 0.000 1.033 23 K HN 0.364 nan 8.250 nan 0.000 0.478 24 I N 2.273 123.010 120.570 0.279 0.000 2.692 24 I HA -0.093 4.077 4.170 0.000 0.000 0.284 24 I C 1.165 177.354 176.117 0.120 0.000 1.159 24 I CA -0.262 61.072 61.300 0.058 0.000 1.423 24 I CB 0.712 38.783 38.000 0.117 0.000 1.380 24 I HN 0.677 nan 8.210 nan 0.000 0.580 25 L N 5.631 126.845 121.223 -0.016 0.000 2.145 25 L HA 0.121 4.462 4.340 0.000 0.000 0.201 25 L C 0.877 177.810 176.870 0.104 0.000 1.075 25 L CA 1.149 56.035 54.840 0.075 0.000 0.773 25 L CB 0.091 42.172 42.059 0.037 0.000 0.936 25 L HN 0.758 nan 8.230 nan 0.000 0.451 26 S N -2.028 113.647 115.700 -0.041 0.000 2.595 26 S HA 0.495 4.965 4.470 0.000 0.000 0.281 26 S C -1.275 173.175 174.600 -0.250 0.000 1.117 26 S CA -0.577 57.548 58.200 -0.125 0.000 0.873 26 S CB 1.431 64.575 63.200 -0.093 0.000 1.108 26 S HN 0.205 nan 8.310 nan 0.000 0.477 27 Y N 0.866 120.821 120.300 -0.575 0.000 2.373 27 Y HA 0.641 5.191 4.550 0.000 0.000 0.336 27 Y C -1.074 174.632 175.900 -0.324 0.000 0.979 27 Y CA -0.207 57.583 58.100 -0.517 0.000 1.080 27 Y CB 2.118 40.052 38.460 -0.876 0.000 1.190 27 Y HN 0.842 nan 8.280 nan 0.000 0.446 28 T N 6.478 120.663 114.554 -0.616 0.000 2.824 28 T HA 0.310 4.660 4.350 0.000 0.000 0.282 28 T C -1.410 172.915 174.700 -0.626 0.000 0.993 28 T CA -0.729 61.090 62.100 -0.469 0.000 0.967 28 T CB 1.291 69.997 68.868 -0.271 0.000 0.960 28 T HN 0.698 nan 8.240 nan 0.000 0.441 29 E N 1.818 121.749 120.200 -0.449 0.000 2.248 29 E HA 0.581 4.931 4.350 0.000 0.000 0.267 29 E C -1.272 175.232 176.600 -0.159 0.000 0.877 29 E CA -0.592 55.607 56.400 -0.336 0.000 0.759 29 E CB 1.540 31.099 29.700 -0.236 0.000 1.182 29 E HN 0.548 nan 8.360 nan 0.000 0.418 30 S N 3.760 119.387 115.700 -0.121 0.000 2.526 30 S HA 0.404 4.874 4.470 0.000 0.000 0.293 30 S C 0.061 174.631 174.600 -0.050 0.000 1.092 30 S CA -0.657 57.498 58.200 -0.075 0.000 0.980 30 S CB 1.041 64.197 63.200 -0.073 0.000 1.048 30 S HN 0.673 nan 8.310 nan 0.000 0.483 31 M N 3.294 122.874 119.600 -0.034 0.000 2.412 31 M HA 0.614 5.094 4.480 0.000 0.000 0.315 31 M C 0.359 176.647 176.300 -0.021 0.000 1.092 31 M CA -0.547 54.739 55.300 -0.023 0.000 0.974 31 M CB 0.373 32.964 32.600 -0.014 0.000 1.437 31 M HN 0.493 nan 8.290 nan 0.000 0.524 32 A N 1.765 124.570 122.820 -0.025 0.000 2.477 32 A HA 0.575 4.895 4.320 0.000 0.000 0.246 32 A C 0.896 178.469 177.584 -0.019 0.000 1.078 32 A CA 0.105 52.130 52.037 -0.021 0.000 0.770 32 A CB -0.347 18.638 19.000 -0.024 0.000 1.011 32 A HN 0.630 nan 8.150 nan 0.000 0.494 33 G N 1.072 109.863 108.800 -0.015 0.000 2.224 33 G HA2 0.288 4.248 3.960 0.000 0.000 0.239 33 G HA3 0.288 4.248 3.960 0.000 0.000 0.239 33 G C 0.579 175.471 174.900 -0.013 0.000 1.240 33 G CA 0.497 45.590 45.100 -0.013 0.000 0.896 33 G HN 1.022 nan 8.290 nan 0.000 0.496 34 K N 0.247 120.640 120.400 -0.012 0.000 3.349 34 K HA -0.170 4.150 4.320 0.000 0.000 0.310 34 K C 0.712 177.305 176.600 -0.013 0.000 1.267 34 K CA 1.191 57.472 56.287 -0.010 0.000 0.920 34 K CB -0.484 32.011 32.500 -0.009 0.000 1.240 34 K HN 0.481 nan 8.250 nan 0.000 0.453 35 R N 0.680 121.169 120.500 -0.018 0.000 2.617 35 R HA 0.086 4.426 4.340 0.000 0.000 0.432 35 R C -1.050 175.232 176.300 -0.031 0.000 1.018 35 R CA -0.178 55.908 56.100 -0.024 0.000 1.077 35 R CB 0.551 30.835 30.300 -0.028 0.000 1.394 35 R HN 0.158 nan 8.270 nan 0.000 0.608 36 E N 2.571 122.755 120.200 -0.028 0.000 1.944 36 E HA 0.176 4.526 4.350 0.000 0.000 0.272 36 E C 0.671 177.247 176.600 -0.039 0.000 1.195 36 E CA 0.330 56.711 56.400 -0.032 0.000 0.926 36 E CB 0.319 30.003 29.700 -0.026 0.000 1.051 36 E HN 0.259 nan 8.360 nan 0.000 0.404 37 M N -1.004 118.563 119.600 -0.055 0.000 2.949 37 M HA 0.601 5.081 4.480 0.000 0.000 0.270 37 M C -1.553 174.678 176.300 -0.115 0.000 1.221 37 M CA -1.161 54.100 55.300 -0.064 0.000 0.818 37 M CB 1.406 33.977 32.600 -0.049 0.000 1.635 37 M HN -0.008 nan 8.290 nan 0.000 0.492 38 V N 1.770 121.610 119.914 -0.123 0.000 2.656 38 V HA 0.665 4.785 4.120 0.000 0.000 0.307 38 V C -0.837 175.157 176.094 -0.167 0.000 1.051 38 V CA -0.496 61.667 62.300 -0.229 0.000 0.893 38 V CB 2.110 33.811 31.823 -0.203 0.000 0.999 38 V HN 0.720 nan 8.190 nan 0.000 0.426 39 I N 5.792 126.223 120.570 -0.232 0.000 2.498 39 I HA 0.605 4.775 4.170 0.000 0.000 0.290 39 I C -0.581 175.426 176.117 -0.183 0.000 1.032 39 I CA -0.574 60.636 61.300 -0.151 0.000 1.073 39 I CB 1.911 39.823 38.000 -0.146 0.000 1.251 39 I HN 0.615 nan 8.210 nan 0.000 0.426 40 I N 2.576 123.082 120.570 -0.107 0.000 2.740 40 I HA 0.864 5.035 4.170 0.000 0.000 0.303 40 I C -0.379 175.603 176.117 -0.225 0.000 1.044 40 I CA -0.382 60.818 61.300 -0.166 0.000 1.064 40 I CB 2.463 40.385 38.000 -0.131 0.000 1.249 40 I HN 0.585 nan 8.210 nan 0.000 0.433 41 T N 0.576 114.916 114.554 -0.357 0.000 2.903 41 T HA 0.709 5.059 4.350 0.000 0.000 0.299 41 T C -1.010 173.384 174.700 -0.510 0.000 1.093 41 T CA -0.526 61.379 62.100 -0.325 0.000 1.002 41 T CB 1.567 70.337 68.868 -0.164 0.000 1.127 41 T HN 0.468 nan 8.240 nan 0.000 0.488 42 F N 0.633 120.624 119.950 0.068 0.000 2.575 42 F HA 0.621 5.148 4.527 0.000 0.000 0.330 42 F C 1.463 177.296 175.800 0.056 0.000 1.056 42 F CA -1.393 56.658 58.000 0.085 0.000 0.964 42 F CB 1.523 40.593 39.000 0.115 0.000 1.258 42 F HN 0.493 nan 8.300 nan 0.000 0.484 43 K N 0.096 120.650 120.400 0.256 0.000 2.103 43 K HA -0.122 4.198 4.320 0.000 0.000 0.207 43 K C 1.688 178.368 176.600 0.135 0.000 1.048 43 K CA 1.680 58.057 56.287 0.150 0.000 0.930 43 K CB -0.614 31.965 32.500 0.130 0.000 0.716 43 K HN 0.553 nan 8.250 nan 0.000 0.444 44 S N -0.936 114.868 115.700 0.174 0.000 2.547 44 S HA 0.074 4.544 4.470 0.000 0.000 0.235 44 S C 1.593 176.260 174.600 0.111 0.000 0.980 44 S CA 0.686 58.963 58.200 0.129 0.000 0.941 44 S CB -0.225 63.049 63.200 0.124 0.000 0.763 44 S HN 0.496 nan 8.310 nan 0.000 0.532 45 G N 0.760 109.629 108.800 0.114 0.000 2.232 45 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 45 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 45 G C -0.291 174.615 174.900 0.011 0.000 0.996 45 G CA -0.191 44.941 45.100 0.053 0.000 0.626 45 G HN 0.563 nan 8.290 nan 0.000 0.509 46 E N 1.189 121.421 120.200 0.053 0.000 2.373 46 E HA 0.562 4.912 4.350 0.000 0.000 0.267 46 E C 0.050 176.489 176.600 -0.269 0.000 1.032 46 E CA 0.494 56.795 56.400 -0.164 0.000 0.889 46 E CB 0.959 30.602 29.700 -0.095 0.000 0.984 46 E HN 0.116 nan 8.360 nan 0.000 0.425 47 T N 2.754 116.936 114.554 -0.621 0.000 2.824 47 T HA 0.605 4.955 4.350 0.000 0.000 0.282 47 T C -1.064 173.185 174.700 -0.753 0.000 0.993 47 T CA -0.565 61.254 62.100 -0.469 0.000 0.967 47 T CB 0.255 68.959 68.868 -0.274 0.000 0.960 47 T HN 0.242 nan 8.240 nan 0.000 0.441 48 F N 1.547 121.472 119.950 -0.042 0.000 2.629 48 F HA 0.619 5.147 4.527 0.000 0.000 0.316 48 F C -0.010 175.773 175.800 -0.029 0.000 1.081 48 F CA -1.081 56.904 58.000 -0.025 0.000 0.954 48 F CB 2.052 41.057 39.000 0.009 0.000 1.337 48 F HN 0.464 nan 8.300 nan 0.000 0.474 49 Q N -0.034 119.887 119.800 0.201 0.000 2.421 49 Q HA 0.800 5.140 4.340 0.000 0.000 0.280 49 Q C -2.170 173.902 176.000 0.120 0.000 1.085 49 Q CA -1.109 54.755 55.803 0.100 0.000 0.807 49 Q CB 2.522 31.294 28.738 0.057 0.000 1.405 49 Q HN 0.422 nan 8.270 nan 0.000 0.419 50 V N 2.903 122.861 119.914 0.072 0.000 2.350 50 V HA 0.174 4.294 4.120 0.000 0.000 0.276 50 V C 0.216 176.347 176.094 0.061 0.000 1.028 50 V CA -0.446 61.903 62.300 0.082 0.000 0.860 50 V CB 0.672 32.525 31.823 0.049 0.000 0.990 50 V HN 0.892 nan 8.190 nan 0.000 0.453 51 E N 4.535 124.793 120.200 0.096 0.000 2.397 51 E HA 0.377 4.727 4.350 0.000 0.000 0.254 51 E C -0.663 175.958 176.600 0.034 0.000 1.231 51 E CA -0.775 55.671 56.400 0.078 0.000 0.954 51 E CB 0.840 30.609 29.700 0.115 0.000 1.024 51 E HN 0.315 nan 8.360 nan 0.000 0.481 52 V N 1.902 121.843 119.914 0.045 0.000 2.508 52 V HA 0.126 4.247 4.120 0.000 0.000 0.281 52 V C -2.067 174.053 176.094 0.045 0.000 1.041 52 V CA -1.499 60.811 62.300 0.016 0.000 1.016 52 V CB 0.358 32.191 31.823 0.017 0.000 0.984 52 V HN 0.644 nan 8.190 nan 0.000 0.478 53 P HA 0.200 nan 4.420 nan 0.000 0.259 53 P C 0.346 177.726 177.300 0.133 0.000 1.211 53 P CA 0.681 63.698 63.100 -0.137 0.000 0.810 53 P CB 0.333 31.936 31.700 -0.161 0.000 0.815 54 G N 1.053 110.098 108.800 0.409 0.000 3.175 54 G HA2 0.256 4.216 3.960 0.000 0.000 0.255 54 G HA3 0.256 4.216 3.960 0.000 0.000 0.255 54 G C 0.934 175.894 174.900 0.100 0.000 1.352 54 G CA -0.403 44.791 45.100 0.156 0.000 1.037 54 G HN 0.239 nan 8.290 nan 0.000 0.556 55 S N -0.426 115.280 115.700 0.011 0.000 2.465 55 S HA -0.147 4.323 4.470 0.000 0.000 0.241 55 S C 2.005 176.560 174.600 -0.075 0.000 1.000 55 S CA 2.003 60.192 58.200 -0.019 0.000 0.964 55 S CB -0.225 62.959 63.200 -0.027 0.000 0.763 55 S HN 0.595 nan 8.310 nan 0.000 0.512 56 Q N 0.231 119.927 119.800 -0.173 0.000 2.444 56 Q HA 0.065 4.405 4.340 0.000 0.000 0.206 56 Q C -0.657 175.075 176.000 -0.446 0.000 0.948 56 Q CA 0.444 56.055 55.803 -0.320 0.000 0.946 56 Q CB -0.548 27.939 28.738 -0.419 0.000 1.027 56 Q HN 0.681 nan 8.270 nan 0.000 0.513 57 H N 0.975 119.997 119.070 -0.080 0.000 2.469 57 H HA 0.491 5.047 4.556 0.000 0.000 0.342 57 H C 0.092 175.399 175.328 -0.035 0.000 1.115 57 H CA -0.906 55.101 56.048 -0.068 0.000 1.204 57 H CB 1.632 31.360 29.762 -0.057 0.000 1.492 57 H HN 0.241 nan 8.280 nan 0.000 0.499 58 I N -0.926 119.710 120.570 0.111 0.000 2.713 58 I HA 0.215 4.385 4.170 0.000 0.000 0.300 58 I C 0.271 176.429 176.117 0.068 0.000 1.009 58 I CA -0.692 60.650 61.300 0.069 0.000 1.305 58 I CB 1.131 39.167 38.000 0.060 0.000 1.430 58 I HN 0.485 nan 8.210 nan 0.000 0.546 59 D N 2.168 122.596 120.400 0.045 0.000 2.104 59 D HA -0.198 4.442 4.640 0.000 0.000 0.194 59 D C 2.296 178.614 176.300 0.031 0.000 0.994 59 D CA 2.187 56.207 54.000 0.033 0.000 0.830 59 D CB -0.353 40.462 40.800 0.025 0.000 0.959 59 D HN 0.810 nan 8.370 nan 0.000 0.452 60 S N 0.044 115.767 115.700 0.038 0.000 2.465 60 S HA -0.177 4.293 4.470 0.000 0.000 0.241 60 S C 1.742 176.366 174.600 0.039 0.000 1.000 60 S CA 0.782 59.004 58.200 0.037 0.000 0.964 60 S CB -0.319 62.907 63.200 0.044 0.000 0.763 60 S HN 0.301 nan 8.310 nan 0.000 0.512 61 Q N 0.092 119.921 119.800 0.047 0.000 2.389 61 Q HA 0.124 4.464 4.340 0.000 0.000 0.204 61 Q C 1.557 177.548 176.000 -0.015 0.000 0.944 61 Q CA 0.444 56.273 55.803 0.044 0.000 0.908 61 Q CB 0.054 28.852 28.738 0.101 0.000 1.002 61 Q HN 0.336 nan 8.270 nan 0.000 0.493 62 K N 0.974 121.362 120.400 -0.021 0.000 2.057 62 K HA -0.079 4.241 4.320 0.000 0.000 0.206 62 K C 1.695 178.276 176.600 -0.033 0.000 1.050 62 K CA 1.208 57.464 56.287 -0.051 0.000 0.935 62 K CB 0.012 32.493 32.500 -0.031 0.000 0.715 62 K HN 0.033 nan 8.250 nan 0.000 0.439 63 K N -0.046 120.348 120.400 -0.010 0.000 2.097 63 K HA 0.020 4.340 4.320 0.000 0.000 0.205 63 K C 2.062 178.662 176.600 0.001 0.000 1.050 63 K CA 1.097 57.383 56.287 -0.003 0.000 0.938 63 K CB -0.103 32.401 32.500 0.006 0.000 0.718 63 K HN 0.126 nan 8.250 nan 0.000 0.442 64 A N 1.444 124.269 122.820 0.007 0.000 1.969 64 A HA -0.119 4.201 4.320 0.000 0.000 0.218 64 A C 2.052 179.643 177.584 0.010 0.000 1.169 64 A CA 1.097 53.145 52.037 0.017 0.000 0.635 64 A CB -0.485 18.536 19.000 0.035 0.000 0.810 64 A HN 0.158 nan 8.150 nan 0.000 0.445 65 I N -0.317 120.244 120.570 -0.016 0.000 2.179 65 I HA -0.215 3.955 4.170 0.000 0.000 0.242 65 I C 2.410 178.519 176.117 -0.014 0.000 1.088 65 I CA 1.225 62.505 61.300 -0.034 0.000 1.357 65 I CB -0.303 37.626 38.000 -0.118 0.000 1.051 65 I HN 0.274 nan 8.210 nan 0.000 0.409 66 E N 0.547 120.739 120.200 -0.014 0.000 2.077 66 E HA -0.247 4.103 4.350 0.000 0.000 0.193 66 E C 2.121 178.730 176.600 0.015 0.000 0.989 66 E CA 1.043 57.443 56.400 0.000 0.000 0.800 66 E CB -0.431 29.267 29.700 -0.002 0.000 0.746 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 R N 0.212 120.721 120.500 0.014 0.000 2.073 67 R HA -0.149 4.191 4.340 0.000 0.000 0.234 67 R C 2.345 178.662 176.300 0.029 0.000 1.134 67 R CA 1.779 57.891 56.100 0.020 0.000 0.952 67 R CB -0.244 30.067 30.300 0.017 0.000 0.850 67 R HN 0.063 nan 8.270 nan 0.000 0.433 68 M N 1.471 121.089 119.600 0.030 0.000 2.080 68 M HA -0.167 4.313 4.480 0.000 0.000 0.260 68 M C 1.643 177.978 176.300 0.057 0.000 1.068 68 M CA 1.852 57.176 55.300 0.040 0.000 1.109 68 M CB -0.117 32.507 32.600 0.041 0.000 1.342 68 M HN 0.059 nan 8.290 nan 0.000 0.405 69 K N -0.359 120.074 120.400 0.056 0.000 2.147 69 K HA -0.158 4.162 4.320 0.000 0.000 0.205 69 K C 1.591 178.255 176.600 0.106 0.000 1.049 69 K CA 1.462 57.800 56.287 0.085 0.000 0.936 69 K CB -0.479 32.057 32.500 0.060 0.000 0.722 69 K HN 0.425 nan 8.250 nan 0.000 0.446 70 D N 0.434 120.874 120.400 0.067 0.000 2.097 70 D HA -0.091 4.549 4.640 0.000 0.000 0.197 70 D C 1.900 178.230 176.300 0.050 0.000 0.984 70 D CA 1.249 55.281 54.000 0.054 0.000 0.826 70 D CB -0.403 40.417 40.800 0.033 0.000 0.973 70 D HN 0.086 nan 8.370 nan 0.000 0.460 71 T N 1.423 116.007 114.554 0.050 0.000 2.684 71 T HA -0.088 4.262 4.350 0.000 0.000 0.267 71 T C 2.190 176.930 174.700 0.067 0.000 1.036 71 T CA 0.615 62.743 62.100 0.046 0.000 1.148 71 T CB -0.299 68.593 68.868 0.041 0.000 0.863 71 T HN 0.119 nan 8.240 nan 0.000 0.436 72 L N 0.435 121.721 121.223 0.105 0.000 2.046 72 L HA -0.102 4.238 4.340 0.000 0.000 0.208 72 L C 2.849 179.800 176.870 0.135 0.000 1.077 72 L CA 1.428 56.363 54.840 0.159 0.000 0.747 72 L CB -0.532 41.655 42.059 0.213 0.000 0.896 72 L HN 0.205 nan 8.230 nan 0.000 0.432 73 R N 0.457 121.001 120.500 0.074 0.000 2.070 73 R HA -0.212 4.128 4.340 0.000 0.000 0.233 73 R C 2.303 178.536 176.300 -0.111 0.000 1.137 73 R CA 1.745 57.722 56.100 -0.204 0.000 0.945 73 R CB -0.279 29.943 30.300 -0.129 0.000 0.845 73 R HN 0.169 nan 8.270 nan 0.000 0.430 74 I N 1.058 121.606 120.570 -0.037 0.000 2.315 74 I HA -0.218 3.952 4.170 0.000 0.000 0.248 74 I C 2.180 178.280 176.117 -0.028 0.000 1.117 74 I CA 2.001 63.280 61.300 -0.035 0.000 1.404 74 I CB -0.272 37.717 38.000 -0.018 0.000 1.071 74 I HN 0.462 nan 8.210 nan 0.000 0.419 75 T N -2.005 112.556 114.554 0.011 0.000 2.821 75 T HA -0.265 4.085 4.350 0.000 0.000 0.267 75 T C 2.028 176.736 174.700 0.013 0.000 1.046 75 T CA 1.533 63.647 62.100 0.023 0.000 1.139 75 T CB -1.097 67.807 68.868 0.060 0.000 0.871 75 T HN 0.457 nan 8.240 nan 0.000 0.454 76 Y N 2.364 122.628 120.300 -0.059 0.000 2.114 76 Y HA 0.015 4.565 4.550 0.000 0.000 0.284 76 Y C 2.080 177.926 175.900 -0.090 0.000 1.143 76 Y CA 1.077 59.131 58.100 -0.077 0.000 1.135 76 Y CB -0.647 37.721 38.460 -0.153 0.000 0.980 76 Y HN 0.172 nan 8.280 nan 0.000 0.499 77 L N -0.199 120.796 121.223 -0.379 0.000 2.042 77 L HA -0.219 4.121 4.340 0.000 0.000 0.210 77 L C 2.422 179.117 176.870 -0.292 0.000 1.076 77 L CA 2.112 56.719 54.840 -0.389 0.000 0.749 77 L CB -1.116 40.840 42.059 -0.171 0.000 0.893 77 L HN 0.417 nan 8.230 nan 0.000 0.432 78 T N -3.958 110.487 114.554 -0.182 0.000 3.148 78 T HA 0.000 4.350 4.350 0.000 0.000 0.253 78 T C 0.629 175.258 174.700 -0.118 0.000 1.134 78 T CA 0.002 62.028 62.100 -0.123 0.000 1.051 78 T CB -0.208 68.617 68.868 -0.071 0.000 0.959 78 T HN 0.408 nan 8.240 nan 0.000 0.525 79 E N 0.912 121.014 120.200 -0.164 0.000 2.389 79 E HA -0.137 4.213 4.350 0.000 0.000 0.243 79 E C -0.875 175.703 176.600 -0.037 0.000 1.154 79 E CA 0.401 56.734 56.400 -0.110 0.000 0.723 79 E CB -2.159 27.478 29.700 -0.104 0.000 1.261 79 E HN 0.573 nan 8.360 nan 0.000 0.390 80 T N 1.092 115.636 114.554 -0.017 0.000 2.856 80 T HA 0.222 4.572 4.350 0.000 0.000 0.292 80 T C 0.420 175.146 174.700 0.044 0.000 0.980 80 T CA -0.539 61.566 62.100 0.008 0.000 1.091 80 T CB 1.109 69.981 68.868 0.006 0.000 0.936 80 T HN 0.053 nan 8.240 nan 0.000 0.503 81 K N 2.853 123.276 120.400 0.038 0.000 2.412 81 K HA 0.190 4.510 4.320 0.000 0.000 0.281 81 K C 0.046 176.673 176.600 0.045 0.000 1.027 81 K CA -0.388 55.929 56.287 0.050 0.000 0.989 81 K CB 0.378 32.893 32.500 0.026 0.000 0.935 81 K HN 0.386 nan 8.250 nan 0.000 0.475 82 I N 2.651 123.257 120.570 0.060 0.000 2.472 82 I HA -0.012 4.158 4.170 0.000 0.000 0.290 82 I C 1.176 177.270 176.117 -0.038 0.000 1.016 82 I CA 0.084 61.399 61.300 0.025 0.000 1.348 82 I CB 1.313 39.339 38.000 0.044 0.000 1.417 82 I HN 0.723 nan 8.210 nan 0.000 0.521 83 D N 4.817 125.191 120.400 -0.043 0.000 2.355 83 D HA 0.083 4.723 4.640 0.000 0.000 0.233 83 D C 0.239 176.492 176.300 -0.078 0.000 0.997 83 D CA 1.374 55.342 54.000 -0.053 0.000 0.920 83 D CB 0.664 41.443 40.800 -0.036 0.000 1.063 83 D HN 0.471 nan 8.370 nan 0.000 0.465 84 K N -0.473 119.881 120.400 -0.076 0.000 2.443 84 K HA 0.635 4.955 4.320 0.000 0.000 0.251 84 K C -1.168 175.365 176.600 -0.112 0.000 0.972 84 K CA -0.802 55.433 56.287 -0.086 0.000 0.833 84 K CB 2.602 35.063 32.500 -0.064 0.000 1.317 84 K HN 0.018 nan 8.250 nan 0.000 0.441 85 L N 0.973 122.117 121.223 -0.133 0.000 2.431 85 L HA 0.444 4.784 4.340 0.000 0.000 0.266 85 L C -1.127 175.651 176.870 -0.153 0.000 0.978 85 L CA -1.039 53.685 54.840 -0.193 0.000 0.822 85 L CB 2.134 43.963 42.059 -0.383 0.000 1.310 85 L HN 0.704 nan 8.230 nan 0.000 0.409 86 c N 4.756 123.242 118.600 -0.189 0.000 2.264 86 c HA 0.790 5.360 4.570 0.000 0.000 0.324 86 c C 0.036 173.953 174.090 -0.288 0.000 1.267 86 c CA -0.419 55.787 56.329 -0.205 0.000 1.618 86 c CB 0.120 42.483 42.510 -0.246 0.000 2.278 86 c HN 0.582 nan 8.230 nan 0.000 0.499 87 V N 4.322 124.134 119.914 -0.170 0.000 2.960 87 V HA 0.712 4.832 4.120 0.000 0.000 0.315 87 V C -0.871 175.192 176.094 -0.052 0.000 1.087 87 V CA -0.834 61.398 62.300 -0.114 0.000 0.982 87 V CB 1.803 33.666 31.823 0.067 0.000 1.039 87 V HN 0.902 nan 8.190 nan 0.000 0.437 88 W N 3.818 125.169 121.300 0.084 0.000 2.342 88 W HA 0.344 5.004 4.660 0.000 0.000 0.310 88 W C 0.469 177.055 176.519 0.111 0.000 1.128 88 W CA -0.345 57.047 57.345 0.079 0.000 1.322 88 W CB 1.184 30.669 29.460 0.041 0.000 1.251 88 W HN 1.005 nan 8.180 nan 0.000 0.439 89 N N 1.493 120.380 118.700 0.311 0.000 2.362 89 N HA -0.148 4.592 4.740 0.000 0.000 0.211 89 N C 0.299 175.920 175.510 0.184 0.000 1.170 89 N CA 0.090 53.289 53.050 0.247 0.000 0.828 89 N CB -0.513 38.116 38.487 0.237 0.000 1.034 89 N HN 0.221 nan 8.380 nan 0.000 0.475 90 N N -0.290 118.519 118.700 0.183 0.000 2.320 90 N HA 0.137 4.877 4.740 0.000 0.000 0.237 90 N C -0.709 174.849 175.510 0.080 0.000 1.129 90 N CA -0.113 53.004 53.050 0.112 0.000 0.854 90 N CB 0.290 38.831 38.487 0.091 0.000 1.083 90 N HN 0.118 nan 8.380 nan 0.000 0.504 91 K N -1.024 119.436 120.400 0.100 0.000 2.533 91 K HA 0.520 4.840 4.320 0.000 0.000 0.272 91 K C -1.349 175.292 176.600 0.067 0.000 0.985 91 K CA -0.571 55.758 56.287 0.070 0.000 0.876 91 K CB 1.948 34.493 32.500 0.075 0.000 1.452 91 K HN -0.083 nan 8.250 nan 0.000 0.439 92 T N 2.442 117.018 114.554 0.037 0.000 2.906 92 T HA 0.412 4.762 4.350 0.000 0.000 0.302 92 T C -2.503 172.196 174.700 -0.001 0.000 1.002 92 T CA -1.330 60.778 62.100 0.013 0.000 0.988 92 T CB 1.191 70.061 68.868 0.002 0.000 0.972 92 T HN 0.304 nan 8.240 nan 0.000 0.447 93 P HA 0.276 nan 4.420 nan 0.000 0.274 93 P C -0.033 177.298 177.300 0.052 0.000 1.246 93 P CA -0.729 62.351 63.100 -0.034 0.000 0.795 93 P CB 0.470 32.120 31.700 -0.084 0.000 1.006 94 N N -0.509 118.240 118.700 0.082 0.000 2.407 94 N HA 0.126 4.866 4.740 0.000 0.000 0.250 94 N C -0.353 175.342 175.510 0.307 0.000 1.236 94 N CA 0.068 53.259 53.050 0.235 0.000 0.879 94 N CB 0.181 38.871 38.487 0.339 0.000 1.088 94 N HN 0.335 nan 8.380 nan 0.000 0.450 95 S N 1.547 117.437 115.700 0.317 0.000 2.562 95 S HA 0.322 4.792 4.470 0.000 0.000 0.275 95 S C 0.355 175.152 174.600 0.328 0.000 1.281 95 S CA -0.658 57.748 58.200 0.343 0.000 1.045 95 S CB 0.795 64.243 63.200 0.413 0.000 0.962 95 S HN 0.319 nan 8.310 nan 0.000 0.503 96 I N 2.251 122.954 120.570 0.222 0.000 2.416 96 I HA 0.234 4.404 4.170 0.000 0.000 0.288 96 I C 1.014 177.128 176.117 -0.005 0.000 1.051 96 I CA -0.280 61.042 61.300 0.036 0.000 1.375 96 I CB 1.107 39.117 38.000 0.016 0.000 1.407 96 I HN 0.841 nan 8.210 nan 0.000 0.516 97 A N 5.286 127.861 122.820 -0.408 0.000 2.108 97 A HA 0.733 5.053 4.320 0.000 0.000 0.206 97 A C 0.761 178.113 177.584 -0.388 0.000 1.212 97 A CA 0.583 52.135 52.037 -0.808 0.000 0.843 97 A CB 0.344 18.213 19.000 -1.886 0.000 0.902 97 A HN 0.770 nan 8.150 nan 0.000 0.477 98 A N -1.068 121.582 122.820 -0.284 0.000 2.597 98 A HA 0.659 4.979 4.320 0.000 0.000 0.292 98 A C -1.368 176.136 177.584 -0.133 0.000 1.057 98 A CA -0.203 51.733 52.037 -0.168 0.000 0.674 98 A CB 0.462 19.364 19.000 -0.163 0.000 1.278 98 A HN 0.738 nan 8.150 nan 0.000 0.416 99 I N 0.276 120.797 120.570 -0.082 0.000 2.828 99 I HA 0.802 4.973 4.170 0.000 0.000 0.302 99 I C -0.481 175.608 176.117 -0.047 0.000 1.101 99 I CA -0.357 60.904 61.300 -0.066 0.000 1.031 99 I CB 2.186 40.167 38.000 -0.032 0.000 1.231 99 I HN 0.827 nan 8.210 nan 0.000 0.427 100 S N 7.129 122.802 115.700 -0.044 0.000 2.549 100 S HA 0.856 5.326 4.470 0.000 0.000 0.280 100 S C -1.084 173.501 174.600 -0.024 0.000 1.109 100 S CA -0.714 57.467 58.200 -0.033 0.000 0.905 100 S CB 1.469 64.645 63.200 -0.040 0.000 1.081 100 S HN 0.621 nan 8.310 nan 0.000 0.477 101 M N 2.759 122.350 119.600 -0.015 0.000 2.465 101 M HA 0.634 5.114 4.480 0.000 0.000 0.284 101 M C -1.525 174.770 176.300 -0.008 0.000 1.212 101 M CA -0.918 54.377 55.300 -0.008 0.000 0.910 101 M CB 2.121 34.722 32.600 0.003 0.000 1.725 101 M HN 0.702 nan 8.290 nan 0.000 0.477 102 K N 0.809 121.204 120.400 -0.008 0.000 2.533 102 K HA 0.770 5.090 4.320 0.000 0.000 0.272 102 K C -1.867 174.730 176.600 -0.006 0.000 0.985 102 K CA -0.828 55.455 56.287 -0.007 0.000 0.876 102 K CB 2.504 34.998 32.500 -0.010 0.000 1.452 102 K HN 0.992 nan 8.250 nan 0.000 0.439 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667