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 3b33_1_A DATA FIRST_RESID 3 DATA SEQUENCE TSLPSAILNN XVTATLILDD GLAIRYANPA AELLFSQSAK RIVEQSLSQL DATA SEQUENCE IQHASLDLAL LTQPLQSGQS ITDSDVTFVV DGRPLXLEVT VSPITWQRQL DATA SEQUENCE XLLVEXRKI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.107 62.100 0.012 0.000 1.349 3 T CB 0.000 68.876 68.868 0.013 0.000 0.612 4 S N 2.254 117.959 115.700 0.009 0.000 2.617 4 S HA 0.622 5.089 4.470 -0.004 0.000 0.269 4 S C 1.246 175.847 174.600 0.002 0.000 1.292 4 S CA -0.937 57.266 58.200 0.004 0.000 1.010 4 S CB 0.981 64.182 63.200 0.002 0.000 0.944 4 S HN 0.296 nan 8.310 nan 0.000 0.536 5 L N 1.145 122.367 121.223 -0.001 0.000 2.027 5 L HA 0.047 4.384 4.340 -0.004 0.000 0.206 5 L C -0.799 176.067 176.870 -0.006 0.000 1.074 5 L CA 1.504 56.343 54.840 -0.002 0.000 0.745 5 L CB -1.759 40.299 42.059 -0.002 0.000 0.898 5 L HN 0.551 nan 8.230 nan 0.000 0.433 6 P HA -0.126 nan 4.420 nan 0.000 0.215 6 P C 1.842 179.127 177.300 -0.024 0.000 1.153 6 P CA 1.452 64.536 63.100 -0.028 0.000 0.853 6 P CB 0.120 31.793 31.700 -0.046 0.000 0.788 7 S N -0.562 115.128 115.700 -0.016 0.000 2.368 7 S HA -0.172 4.295 4.470 -0.004 0.000 0.225 7 S C 2.056 176.668 174.600 0.019 0.000 1.030 7 S CA 1.438 59.642 58.200 0.006 0.000 0.999 7 S CB -1.126 62.082 63.200 0.014 0.000 0.844 7 S HN 0.144 nan 8.310 nan 0.000 0.459 8 A N 1.342 124.169 122.820 0.012 0.000 1.908 8 A HA -0.077 4.241 4.320 -0.004 0.000 0.218 8 A C 2.056 179.648 177.584 0.014 0.000 1.181 8 A CA 1.259 53.304 52.037 0.013 0.000 0.627 8 A CB -0.703 18.302 19.000 0.008 0.000 0.818 8 A HN 0.503 nan 8.150 nan 0.000 0.445 9 I N -0.561 120.014 120.570 0.008 0.000 2.179 9 I HA -0.250 3.917 4.170 -0.004 0.000 0.242 9 I C 2.382 178.511 176.117 0.019 0.000 1.088 9 I CA 1.164 62.469 61.300 0.008 0.000 1.357 9 I CB -0.360 37.640 38.000 -0.001 0.000 1.051 9 I HN 0.288 nan 8.210 nan 0.000 0.409 10 L N 0.571 121.810 121.223 0.028 0.000 2.083 10 L HA -0.213 4.124 4.340 -0.004 0.000 0.209 10 L C 2.009 178.922 176.870 0.072 0.000 1.083 10 L CA 1.182 56.060 54.840 0.064 0.000 0.752 10 L CB -0.614 41.506 42.059 0.100 0.000 0.899 10 L HN 0.333 nan 8.230 nan 0.000 0.433 11 N N -0.500 118.232 118.700 0.054 0.000 2.457 11 N HA -0.013 4.725 4.740 -0.004 0.000 0.180 11 N C 0.400 175.925 175.510 0.024 0.000 1.050 11 N CA 0.450 53.523 53.050 0.039 0.000 0.906 11 N CB -0.055 38.451 38.487 0.032 0.000 0.968 11 N HN 0.372 nan 8.380 nan 0.000 0.445 15 T N 3.820 118.381 114.554 0.011 0.000 2.829 15 T HA 0.593 4.940 4.350 -0.004 0.000 0.293 15 T C 0.514 175.236 174.700 0.036 0.000 0.970 15 T CA 1.002 63.113 62.100 0.019 0.000 1.168 15 T CB 0.832 69.713 68.868 0.021 0.000 0.911 15 T HN 1.171 nan 8.240 nan 0.000 0.535 16 A N 4.339 127.182 122.820 0.039 0.000 2.454 16 A HA 0.506 4.823 4.320 -0.004 0.000 0.260 16 A C 0.641 178.290 177.584 0.109 0.000 1.106 16 A CA -0.349 51.731 52.037 0.071 0.000 0.780 16 A CB 0.144 19.184 19.000 0.066 0.000 1.044 16 A HN 0.749 nan 8.150 nan 0.000 0.498 17 T N 3.406 118.037 114.554 0.129 0.000 2.848 17 T HA 0.603 4.950 4.350 -0.004 0.000 0.285 17 T C -0.527 174.283 174.700 0.183 0.000 0.995 17 T CA -0.194 62.002 62.100 0.160 0.000 0.970 17 T CB 0.786 69.757 68.868 0.171 0.000 0.976 17 T HN 0.493 nan 8.240 nan 0.000 0.441 18 L N 3.082 124.409 121.223 0.173 0.000 2.370 18 L HA 0.669 5.006 4.340 -0.004 0.000 0.266 18 L C -0.781 176.186 176.870 0.161 0.000 1.002 18 L CA -1.161 53.764 54.840 0.143 0.000 0.818 18 L CB 2.149 44.250 42.059 0.070 0.000 1.325 18 L HN 0.510 nan 8.230 nan 0.000 0.418 19 I N 3.123 123.800 120.570 0.179 0.000 2.404 19 I HA 0.436 4.603 4.170 -0.004 0.000 0.293 19 I C -0.707 175.453 176.117 0.072 0.000 0.992 19 I CA -0.496 60.868 61.300 0.107 0.000 1.149 19 I CB 1.689 39.736 38.000 0.080 0.000 1.315 19 I HN 0.303 nan 8.210 nan 0.000 0.446 20 L N 5.010 126.263 121.223 0.050 0.000 2.334 20 L HA 0.446 4.784 4.340 -0.004 0.000 0.276 20 L C -0.401 176.492 176.870 0.038 0.000 1.014 20 L CA -1.018 53.839 54.840 0.028 0.000 0.815 20 L CB 1.658 43.723 42.059 0.010 0.000 1.268 20 L HN 0.589 nan 8.230 nan 0.000 0.428 21 D N -0.231 120.189 120.400 0.033 0.000 2.414 21 D HA 0.012 4.649 4.640 -0.004 0.000 0.251 21 D C 0.484 176.798 176.300 0.023 0.000 1.252 21 D CA -0.481 53.541 54.000 0.038 0.000 0.999 21 D CB 0.524 41.348 40.800 0.039 0.000 1.093 21 D HN 0.635 nan 8.370 nan 0.000 0.515 22 D N -1.952 118.462 120.400 0.023 0.000 2.363 22 D HA 0.034 4.671 4.640 -0.004 0.000 0.220 22 D C 1.670 177.974 176.300 0.007 0.000 0.994 22 D CA 0.490 54.500 54.000 0.016 0.000 0.890 22 D CB -0.636 40.174 40.800 0.017 0.000 0.906 22 D HN 0.506 nan 8.370 nan 0.000 0.530 23 G N -0.047 108.755 108.800 0.004 0.000 3.088 23 G HA2 0.206 4.163 3.960 -0.004 0.000 0.212 23 G HA3 0.206 4.163 3.960 -0.004 0.000 0.212 23 G C 0.846 175.737 174.900 -0.014 0.000 1.173 23 G CA -0.201 44.896 45.100 -0.005 0.000 0.779 23 G HN 0.353 nan 8.290 nan 0.000 0.540 24 L N -1.762 119.453 121.223 -0.013 0.000 4.351 24 L HA -0.183 4.154 4.340 -0.004 0.000 0.410 24 L C 1.136 177.981 176.870 -0.042 0.000 1.150 24 L CA -0.120 54.703 54.840 -0.029 0.000 0.961 24 L CB -2.247 39.788 42.059 -0.041 0.000 2.130 24 L HN 0.365 nan 8.230 nan 0.000 0.787 25 A N 0.545 123.348 122.820 -0.027 0.000 2.401 25 A HA 0.614 4.931 4.320 -0.004 0.000 0.259 25 A C 0.260 177.827 177.584 -0.028 0.000 1.103 25 A CA -0.235 51.783 52.037 -0.031 0.000 0.789 25 A CB 0.251 19.242 19.000 -0.015 0.000 1.035 25 A HN 0.280 nan 8.150 nan 0.000 0.491 26 I N 3.174 123.713 120.570 -0.051 0.000 2.452 26 I HA 0.158 4.325 4.170 -0.004 0.000 0.287 26 I C 1.090 177.202 176.117 -0.009 0.000 1.079 26 I CA -0.172 61.100 61.300 -0.047 0.000 1.387 26 I CB 0.705 38.642 38.000 -0.104 0.000 1.404 26 I HN 0.669 nan 8.210 nan 0.000 0.522 27 R N 5.032 125.554 120.500 0.037 0.000 2.307 27 R HA 0.213 4.551 4.340 -0.004 0.000 0.200 27 R C -0.660 175.719 176.300 0.132 0.000 0.893 27 R CA 0.042 56.188 56.100 0.077 0.000 1.042 27 R CB 0.311 30.672 30.300 0.103 0.000 1.059 27 R HN 0.634 nan 8.270 nan 0.000 0.530 28 Y N -0.366 119.917 120.300 -0.030 0.000 2.521 28 Y HA 0.568 5.115 4.550 -0.005 0.000 0.332 28 Y C -1.951 173.931 175.900 -0.031 0.000 1.121 28 Y CA -1.231 56.845 58.100 -0.040 0.000 1.037 28 Y CB 1.780 40.195 38.460 -0.075 0.000 1.330 28 Y HN 0.009 nan 8.280 nan 0.000 0.452 29 A N 4.762 127.006 122.820 -0.959 0.000 2.486 29 A HA 0.593 4.911 4.320 -0.004 0.000 0.300 29 A C -1.474 175.577 177.584 -0.889 0.000 1.048 29 A CA -0.876 50.762 52.037 -0.665 0.000 0.696 29 A CB 1.192 20.025 19.000 -0.278 0.000 1.278 29 A HN 0.866 nan 8.150 nan 0.000 0.405 30 N N 1.475 119.928 118.700 -0.412 0.000 2.447 30 N HA 0.460 5.197 4.740 -0.004 0.000 0.271 30 N C -2.427 173.030 175.510 -0.089 0.000 1.226 30 N CA -1.963 50.976 53.050 -0.184 0.000 0.980 30 N CB 0.274 38.809 38.487 0.080 0.000 1.206 30 N HN 0.099 nan 8.380 nan 0.000 0.558 31 P HA -0.101 nan 4.420 nan 0.000 0.216 31 P C 1.066 178.366 177.300 -0.000 0.000 1.150 31 P CA 2.419 65.508 63.100 -0.018 0.000 0.843 31 P CB -0.094 31.603 31.700 -0.005 0.000 0.787 32 A N -0.068 122.758 122.820 0.011 0.000 1.902 32 A HA -0.132 4.185 4.320 -0.004 0.000 0.217 32 A C 2.320 179.918 177.584 0.024 0.000 1.181 32 A CA 2.125 54.170 52.037 0.012 0.000 0.623 32 A CB -1.580 17.430 19.000 0.018 0.000 0.818 32 A HN 0.202 nan 8.150 nan 0.000 0.443 33 A N 0.039 122.895 122.820 0.059 0.000 1.877 33 A HA -0.179 4.138 4.320 -0.004 0.000 0.216 33 A C 1.876 179.583 177.584 0.205 0.000 1.186 33 A CA 1.681 53.815 52.037 0.162 0.000 0.620 33 A CB -0.604 18.506 19.000 0.183 0.000 0.822 33 A HN 0.642 nan 8.150 nan 0.000 0.443 34 E N -0.598 119.658 120.200 0.093 0.000 2.085 34 E HA -0.216 4.131 4.350 -0.004 0.000 0.194 34 E C 1.926 178.569 176.600 0.071 0.000 0.994 34 E CA 1.308 57.756 56.400 0.080 0.000 0.801 34 E CB -0.325 29.383 29.700 0.013 0.000 0.743 34 E HN 0.523 nan 8.360 nan 0.000 0.453 35 L N 0.912 122.153 121.223 0.029 0.000 2.046 35 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 35 L C 2.178 179.029 176.870 -0.032 0.000 1.077 35 L CA 1.312 56.152 54.840 0.001 0.000 0.747 35 L CB -0.430 41.623 42.059 -0.011 0.000 0.896 35 L HN 0.131 nan 8.230 nan 0.000 0.432 36 L N -1.019 120.155 121.223 -0.081 0.000 2.017 36 L HA -0.151 4.186 4.340 -0.004 0.000 0.208 36 L C 1.872 178.529 176.870 -0.355 0.000 1.073 36 L CA 1.895 56.579 54.840 -0.259 0.000 0.745 36 L CB -0.686 41.128 42.059 -0.408 0.000 0.894 36 L HN 0.250 nan 8.230 nan 0.000 0.432 37 F N -0.157 119.801 119.950 0.013 0.000 2.797 37 F HA 0.178 4.703 4.527 -0.003 0.000 0.302 37 F C 1.486 177.286 175.800 -0.000 0.000 1.130 37 F CA 0.377 58.383 58.000 0.009 0.000 1.387 37 F CB -0.646 38.351 39.000 -0.004 0.000 1.107 37 F HN -0.010 nan 8.300 nan 0.000 0.577 38 S N 1.046 116.805 115.700 0.097 0.000 3.631 38 S HA -0.251 4.216 4.470 -0.004 0.000 0.366 38 S C -0.105 174.534 174.600 0.065 0.000 0.993 38 S CA 0.454 58.688 58.200 0.058 0.000 1.167 38 S CB -1.677 61.546 63.200 0.038 0.000 0.909 38 S HN 0.644 nan 8.310 nan 0.000 0.478 39 Q N 0.015 119.860 119.800 0.075 0.000 2.320 39 Q HA 0.443 4.780 4.340 -0.004 0.000 0.272 39 Q C -0.108 175.908 176.000 0.027 0.000 1.023 39 Q CA -0.408 55.424 55.803 0.048 0.000 0.855 39 Q CB 2.181 30.951 28.738 0.052 0.000 1.367 39 Q HN 0.486 nan 8.270 nan 0.000 0.406 40 S N 0.411 116.115 115.700 0.007 0.000 2.576 40 S HA 0.263 4.730 4.470 -0.004 0.000 0.272 40 S C 1.061 175.647 174.600 -0.025 0.000 1.352 40 S CA 0.246 58.442 58.200 -0.008 0.000 1.021 40 S CB 1.230 64.424 63.200 -0.009 0.000 0.887 40 S HN 0.771 nan 8.310 nan 0.000 0.542 41 A N 2.204 124.999 122.820 -0.041 0.000 1.898 41 A HA -0.063 4.255 4.320 -0.004 0.000 0.216 41 A C 2.189 179.737 177.584 -0.059 0.000 1.181 41 A CA 1.354 53.347 52.037 -0.073 0.000 0.620 41 A CB -0.825 18.115 19.000 -0.100 0.000 0.819 41 A HN 0.834 nan 8.150 nan 0.000 0.442 42 K N -0.154 120.222 120.400 -0.039 0.000 2.113 42 K HA -0.177 4.140 4.320 -0.004 0.000 0.208 42 K C 2.138 178.720 176.600 -0.030 0.000 1.047 42 K CA 1.855 58.125 56.287 -0.028 0.000 0.928 42 K CB -0.199 32.291 32.500 -0.017 0.000 0.716 42 K HN 0.470 nan 8.250 nan 0.000 0.446 43 R N -0.119 120.362 120.500 -0.031 0.000 2.100 43 R HA 0.165 4.502 4.340 -0.004 0.000 0.220 43 R C 2.395 178.666 176.300 -0.049 0.000 1.091 43 R CA 0.590 56.672 56.100 -0.031 0.000 0.986 43 R CB 0.011 30.299 30.300 -0.021 0.000 0.888 43 R HN 0.130 nan 8.270 nan 0.000 0.444 44 I N 0.327 120.859 120.570 -0.063 0.000 2.353 44 I HA -0.103 4.064 4.170 -0.004 0.000 0.248 44 I C 0.472 176.527 176.117 -0.104 0.000 1.119 44 I CA 0.408 61.648 61.300 -0.101 0.000 1.417 44 I CB 0.034 37.965 38.000 -0.116 0.000 1.078 44 I HN -0.100 nan 8.210 nan 0.000 0.421 45 V N 2.533 122.398 119.914 -0.083 0.000 2.715 45 V HA -0.017 4.101 4.120 -0.004 0.000 0.299 45 V C 0.963 177.030 176.094 -0.046 0.000 1.054 45 V CA 0.256 62.516 62.300 -0.066 0.000 1.077 45 V CB 0.829 32.619 31.823 -0.054 0.000 0.972 45 V HN 0.493 nan 8.190 nan 0.000 0.484 46 E N 1.192 121.370 120.200 -0.036 0.000 3.916 46 E HA -0.230 4.117 4.350 -0.004 0.000 0.331 46 E C 0.459 177.033 176.600 -0.042 0.000 0.729 46 E CA 0.936 57.319 56.400 -0.028 0.000 1.222 46 E CB -1.065 28.625 29.700 -0.016 0.000 1.633 46 E HN 0.898 nan 8.360 nan 0.000 0.437 47 Q N 0.662 120.424 119.800 -0.064 0.000 2.373 47 Q HA 0.306 4.643 4.340 -0.004 0.000 0.255 47 Q C 0.380 176.329 176.000 -0.085 0.000 0.980 47 Q CA 0.184 55.940 55.803 -0.077 0.000 0.882 47 Q CB 1.076 29.751 28.738 -0.105 0.000 1.249 47 Q HN 0.116 nan 8.270 nan 0.000 0.438 48 S N 1.092 116.745 115.700 -0.078 0.000 2.572 48 S HA -0.006 4.462 4.470 -0.004 0.000 0.279 48 S C 0.976 175.500 174.600 -0.126 0.000 1.341 48 S CA -0.552 57.598 58.200 -0.084 0.000 1.043 48 S CB 0.511 63.671 63.200 -0.065 0.000 0.887 48 S HN 0.609 nan 8.310 nan 0.000 0.516 49 L N 5.115 126.253 121.223 -0.142 0.000 2.127 49 L HA -0.073 4.264 4.340 -0.004 0.000 0.211 49 L C 2.510 179.255 176.870 -0.208 0.000 1.089 49 L CA 2.587 57.302 54.840 -0.209 0.000 0.757 49 L CB -0.930 41.012 42.059 -0.195 0.000 0.899 49 L HN 0.919 nan 8.230 nan 0.000 0.434 50 S N -2.186 113.428 115.700 -0.143 0.000 2.489 50 S HA -0.139 4.328 4.470 -0.004 0.000 0.228 50 S C 1.752 176.296 174.600 -0.093 0.000 0.995 50 S CA 0.653 58.783 58.200 -0.116 0.000 0.934 50 S CB -0.401 62.752 63.200 -0.079 0.000 0.771 50 S HN 0.662 nan 8.310 nan 0.000 0.522 51 Q N 0.343 120.085 119.800 -0.097 0.000 2.187 51 Q HA 0.228 4.565 4.340 -0.004 0.000 0.199 51 Q C 2.044 177.989 176.000 -0.092 0.000 0.957 51 Q CA 0.880 56.636 55.803 -0.079 0.000 0.857 51 Q CB -0.179 28.515 28.738 -0.073 0.000 0.929 51 Q HN 0.502 nan 8.270 nan 0.000 0.453 52 L N -0.065 121.066 121.223 -0.153 0.000 2.162 52 L HA 0.126 4.463 4.340 -0.004 0.000 0.205 52 L C 0.482 177.284 176.870 -0.112 0.000 1.086 52 L CA 0.567 55.296 54.840 -0.185 0.000 0.778 52 L CB 0.475 42.291 42.059 -0.404 0.000 0.928 52 L HN 0.137 nan 8.230 nan 0.000 0.446 53 I N -0.781 119.701 120.570 -0.146 0.000 2.389 53 I HA 0.035 4.202 4.170 -0.004 0.000 0.288 53 I C 0.809 176.896 176.117 -0.050 0.000 0.999 53 I CA -0.206 61.035 61.300 -0.099 0.000 1.129 53 I CB 1.948 39.761 38.000 -0.313 0.000 1.288 53 I HN 0.109 nan 8.210 nan 0.000 0.444 54 Q N 4.804 124.623 119.800 0.031 0.000 2.376 54 Q HA 0.201 4.539 4.340 -0.004 0.000 0.206 54 Q C 0.205 176.295 176.000 0.151 0.000 0.921 54 Q CA 0.712 56.554 55.803 0.065 0.000 0.911 54 Q CB 0.892 29.672 28.738 0.071 0.000 1.032 54 Q HN 0.605 nan 8.270 nan 0.000 0.510 55 H N -0.866 118.223 119.070 0.031 0.000 3.085 55 H HA 0.640 5.192 4.556 -0.006 0.000 0.356 55 H C -1.934 173.460 175.328 0.111 0.000 1.178 55 H CA -0.310 55.770 56.048 0.054 0.000 1.214 55 H CB 2.451 32.245 29.762 0.053 0.000 1.881 55 H HN 0.203 nan 8.280 nan 0.000 0.538 56 A N 2.485 125.253 122.820 -0.086 0.000 2.422 56 A HA 0.557 4.875 4.320 -0.004 0.000 0.302 56 A C -1.059 176.562 177.584 0.060 0.000 1.041 56 A CA -0.610 51.520 52.037 0.154 0.000 0.708 56 A CB 1.714 20.847 19.000 0.222 0.000 1.257 56 A HN 0.470 nan 8.150 nan 0.000 0.414 57 S N 1.719 117.499 115.700 0.134 0.000 2.474 57 S HA 0.730 5.197 4.470 -0.004 0.000 0.321 57 S C -0.439 174.189 174.600 0.048 0.000 1.080 57 S CA -0.465 57.778 58.200 0.072 0.000 1.106 57 S CB 0.254 63.497 63.200 0.072 0.000 0.984 57 S HN 1.113 nan 8.310 nan 0.000 0.464 58 L N 0.271 121.520 121.223 0.044 0.000 2.838 58 L HA 0.709 5.047 4.340 -0.004 0.000 0.266 58 L C -1.708 175.179 176.870 0.028 0.000 1.040 58 L CA -1.135 53.726 54.840 0.034 0.000 0.906 58 L CB 1.529 43.652 42.059 0.107 0.000 1.501 58 L HN 0.307 nan 8.230 nan 0.000 0.407 59 D N 1.027 121.439 120.400 0.020 0.000 2.339 59 D HA 0.306 4.943 4.640 -0.004 0.000 0.256 59 D C 0.953 177.271 176.300 0.030 0.000 1.214 59 D CA -0.016 53.995 54.000 0.019 0.000 0.877 59 D CB 1.254 42.060 40.800 0.011 0.000 1.111 59 D HN 0.676 nan 8.370 nan 0.000 0.478 60 L N 3.569 124.807 121.223 0.025 0.000 2.127 60 L HA -0.168 4.169 4.340 -0.004 0.000 0.211 60 L C 2.406 179.292 176.870 0.026 0.000 1.089 60 L CA 1.110 55.965 54.840 0.026 0.000 0.757 60 L CB -0.458 41.611 42.059 0.017 0.000 0.899 60 L HN 0.520 nan 8.230 nan 0.000 0.434 61 A N 0.369 123.201 122.820 0.021 0.000 2.042 61 A HA -0.217 4.100 4.320 -0.004 0.000 0.222 61 A C 2.250 179.850 177.584 0.026 0.000 1.167 61 A CA 1.540 53.589 52.037 0.020 0.000 0.649 61 A CB -0.724 18.286 19.000 0.016 0.000 0.809 61 A HN 0.428 nan 8.150 nan 0.000 0.457 62 L N -1.070 120.173 121.223 0.035 0.000 2.131 62 L HA -0.170 4.168 4.340 -0.004 0.000 0.210 62 L C 2.265 179.164 176.870 0.048 0.000 1.092 62 L CA 0.997 55.864 54.840 0.046 0.000 0.759 62 L CB -0.365 41.734 42.059 0.067 0.000 0.903 62 L HN 0.409 nan 8.230 nan 0.000 0.435 63 L N -1.386 119.863 121.223 0.042 0.000 2.375 63 L HA -0.027 4.311 4.340 -0.004 0.000 0.215 63 L C 2.365 179.250 176.870 0.025 0.000 1.108 63 L CA 1.193 56.053 54.840 0.034 0.000 0.830 63 L CB -0.468 41.608 42.059 0.028 0.000 0.959 63 L HN 0.430 nan 8.230 nan 0.000 0.457 64 T N -5.698 108.869 114.554 0.023 0.000 3.114 64 T HA 0.012 4.359 4.350 -0.004 0.000 0.240 64 T C 1.782 176.493 174.700 0.018 0.000 0.983 64 T CA -0.273 61.838 62.100 0.018 0.000 1.151 64 T CB -0.033 68.844 68.868 0.014 0.000 0.974 64 T HN -0.092 nan 8.240 nan 0.000 0.442 65 Q N 1.887 121.697 119.800 0.018 0.000 2.096 65 Q HA 0.052 4.389 4.340 -0.004 0.000 0.204 65 Q C -0.359 175.652 176.000 0.017 0.000 0.982 65 Q CA 1.733 57.546 55.803 0.016 0.000 0.850 65 Q CB -1.811 26.936 28.738 0.015 0.000 0.901 65 Q HN 0.452 nan 8.270 nan 0.000 0.422 66 P HA -0.137 nan 4.420 nan 0.000 0.216 66 P C 1.344 178.657 177.300 0.021 0.000 1.153 66 P CA 1.083 64.197 63.100 0.022 0.000 0.858 66 P CB -0.157 31.559 31.700 0.027 0.000 0.789 67 L N -1.503 119.733 121.223 0.021 0.000 2.275 67 L HA -0.144 4.194 4.340 -0.004 0.000 0.215 67 L C 2.403 179.283 176.870 0.016 0.000 1.119 67 L CA 1.373 56.226 54.840 0.020 0.000 0.790 67 L CB -0.558 41.513 42.059 0.020 0.000 0.919 67 L HN 0.069 nan 8.230 nan 0.000 0.443 68 Q N -1.307 118.502 119.800 0.015 0.000 2.481 68 Q HA -0.009 4.328 4.340 -0.004 0.000 0.219 68 Q C 2.295 178.302 176.000 0.011 0.000 0.920 68 Q CA 1.105 56.915 55.803 0.012 0.000 0.915 68 Q CB 0.166 28.911 28.738 0.011 0.000 1.057 68 Q HN 0.460 nan 8.270 nan 0.000 0.581 69 S N -0.642 115.065 115.700 0.012 0.000 2.528 69 S HA 0.170 4.637 4.470 -0.004 0.000 0.219 69 S C 1.555 176.162 174.600 0.011 0.000 0.985 69 S CA 0.594 58.800 58.200 0.011 0.000 0.914 69 S CB 0.433 63.639 63.200 0.010 0.000 0.776 69 S HN 0.544 nan 8.310 nan 0.000 0.526 70 G N 0.587 109.395 108.800 0.014 0.000 2.184 70 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.264 70 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.264 70 G C -0.067 174.841 174.900 0.014 0.000 0.975 70 G CA 0.278 45.387 45.100 0.015 0.000 0.642 70 G HN 0.549 nan 8.290 nan 0.000 0.536 71 Q N 0.615 120.423 119.800 0.014 0.000 2.235 71 Q HA 0.536 4.873 4.340 -0.004 0.000 0.250 71 Q C 0.329 176.338 176.000 0.015 0.000 0.909 71 Q CA -0.130 55.681 55.803 0.013 0.000 0.910 71 Q CB 1.518 30.263 28.738 0.011 0.000 1.223 71 Q HN 0.289 nan 8.270 nan 0.000 0.432 72 S N 2.304 118.012 115.700 0.013 0.000 2.564 72 S HA 0.324 4.791 4.470 -0.004 0.000 0.278 72 S C 0.266 174.874 174.600 0.014 0.000 1.333 72 S CA -0.282 57.927 58.200 0.015 0.000 1.048 72 S CB 0.397 63.605 63.200 0.013 0.000 0.900 72 S HN 0.338 nan 8.310 nan 0.000 0.505 73 I N 2.789 123.369 120.570 0.017 0.000 2.465 73 I HA 0.332 4.499 4.170 -0.004 0.000 0.291 73 I C 0.024 176.149 176.117 0.013 0.000 1.014 73 I CA -0.317 60.991 61.300 0.015 0.000 1.093 73 I CB 1.784 39.794 38.000 0.018 0.000 1.267 73 I HN 0.465 nan 8.210 nan 0.000 0.431 74 T N 3.993 118.550 114.554 0.006 0.000 2.829 74 T HA 0.326 4.674 4.350 -0.004 0.000 0.280 74 T C -0.724 173.971 174.700 -0.008 0.000 0.999 74 T CA -0.467 61.633 62.100 -0.001 0.000 0.983 74 T CB 1.945 70.811 68.868 -0.004 0.000 0.968 74 T HN 0.439 nan 8.240 nan 0.000 0.446 75 D N 1.066 121.454 120.400 -0.019 0.000 2.481 75 D HA 0.339 4.976 4.640 -0.004 0.000 0.246 75 D C 0.334 176.604 176.300 -0.050 0.000 1.109 75 D CA -0.567 53.415 54.000 -0.031 0.000 0.845 75 D CB 1.519 42.299 40.800 -0.033 0.000 1.160 75 D HN 0.309 nan 8.370 nan 0.000 0.534 76 S N 2.449 118.124 115.700 -0.042 0.000 2.593 76 S HA 0.026 4.493 4.470 -0.004 0.000 0.217 76 S C 0.268 174.832 174.600 -0.059 0.000 0.966 76 S CA -0.183 57.988 58.200 -0.048 0.000 0.914 76 S CB 0.144 63.324 63.200 -0.033 0.000 0.776 76 S HN 0.468 nan 8.310 nan 0.000 0.523 77 D N 1.518 121.879 120.400 -0.064 0.000 2.739 77 D HA 0.271 4.909 4.640 -0.004 0.000 0.335 77 D C -0.940 175.306 176.300 -0.089 0.000 1.216 77 D CA -0.100 53.861 54.000 -0.066 0.000 0.808 77 D CB 0.483 41.259 40.800 -0.040 0.000 1.121 77 D HN -0.105 nan 8.370 nan 0.000 0.499 78 V N 0.920 120.742 119.914 -0.154 0.000 2.539 78 V HA 0.535 4.652 4.120 -0.004 0.000 0.292 78 V C 0.520 176.474 176.094 -0.234 0.000 1.045 78 V CA -0.322 61.834 62.300 -0.239 0.000 0.945 78 V CB 1.932 33.483 31.823 -0.455 0.000 0.993 78 V HN 0.287 nan 8.190 nan 0.000 0.464 79 T N 5.413 119.880 114.554 -0.145 0.000 2.792 79 T HA 0.581 4.928 4.350 -0.004 0.000 0.280 79 T C -0.873 173.893 174.700 0.111 0.000 0.990 79 T CA -0.159 61.914 62.100 -0.044 0.000 0.960 79 T CB 0.538 69.432 68.868 0.043 0.000 0.939 79 T HN 0.265 nan 8.240 nan 0.000 0.439 80 F N 2.411 122.391 119.950 0.051 0.000 2.426 80 F HA 0.461 4.988 4.527 -0.000 0.000 0.348 80 F C 0.044 175.895 175.800 0.085 0.000 1.124 80 F CA -1.821 56.229 58.000 0.082 0.000 1.008 80 F CB 1.335 40.410 39.000 0.124 0.000 1.139 80 F HN 0.187 nan 8.300 nan 0.000 0.452 81 V N 5.294 125.378 119.914 0.282 0.000 2.368 81 V HA 0.376 4.493 4.120 -0.004 0.000 0.266 81 V C -0.137 176.053 176.094 0.161 0.000 1.045 81 V CA -0.504 61.908 62.300 0.186 0.000 0.899 81 V CB 1.144 33.068 31.823 0.169 0.000 1.006 81 V HN 0.442 nan 8.190 nan 0.000 0.470 82 V N 4.672 124.674 119.914 0.147 0.000 2.487 82 V HA 0.340 4.458 4.120 -0.004 0.000 0.298 82 V C 0.031 176.184 176.094 0.099 0.000 1.028 82 V CA -0.747 61.641 62.300 0.148 0.000 0.860 82 V CB 1.580 33.538 31.823 0.225 0.000 0.991 82 V HN 1.143 nan 8.190 nan 0.000 0.427 83 D N 3.281 123.728 120.400 0.079 0.000 2.720 83 D HA -0.123 4.514 4.640 -0.004 0.000 0.229 83 D C 1.077 177.403 176.300 0.044 0.000 1.198 83 D CA 1.571 55.603 54.000 0.053 0.000 0.639 83 D CB -1.297 39.533 40.800 0.050 0.000 1.003 83 D HN 1.477 nan 8.370 nan 0.000 0.411 84 G N -0.529 108.298 108.800 0.045 0.000 2.358 84 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.224 84 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.224 84 G C 0.314 175.236 174.900 0.037 0.000 1.073 84 G CA -0.012 45.109 45.100 0.034 0.000 0.635 84 G HN 0.857 nan 8.290 nan 0.000 0.509 85 R N 1.403 121.929 120.500 0.043 0.000 2.460 85 R HA 0.579 4.916 4.340 -0.004 0.000 0.303 85 R C -2.943 173.390 176.300 0.055 0.000 0.968 85 R CA -2.036 54.087 56.100 0.039 0.000 0.889 85 R CB 2.064 32.378 30.300 0.023 0.000 1.123 85 R HN 0.219 nan 8.270 nan 0.000 0.455 86 P HA 0.104 nan 4.420 nan 0.000 0.271 86 P C -0.526 176.797 177.300 0.039 0.000 1.226 86 P CA 0.024 63.161 63.100 0.062 0.000 0.765 86 P CB 0.890 32.616 31.700 0.044 0.000 0.835 90 E N 1.457 121.589 120.200 -0.112 0.000 2.197 90 E HA 0.659 5.007 4.350 -0.004 0.000 0.281 90 E C -1.701 174.848 176.600 -0.086 0.000 0.995 90 E CA -0.558 55.788 56.400 -0.090 0.000 0.808 90 E CB 1.836 31.503 29.700 -0.055 0.000 1.093 90 E HN 0.347 nan 8.360 nan 0.000 0.394 91 V N 3.752 123.617 119.914 -0.081 0.000 2.588 91 V HA 0.391 4.508 4.120 -0.004 0.000 0.304 91 V C -0.403 175.689 176.094 -0.004 0.000 1.042 91 V CA -0.759 61.518 62.300 -0.039 0.000 0.877 91 V CB 2.152 33.940 31.823 -0.058 0.000 0.996 91 V HN 0.783 nan 8.190 nan 0.000 0.425 92 T N 3.675 118.241 114.554 0.021 0.000 2.829 92 T HA 0.682 5.029 4.350 -0.004 0.000 0.280 92 T C -0.626 174.100 174.700 0.043 0.000 0.999 92 T CA -0.451 61.664 62.100 0.025 0.000 0.983 92 T CB 1.816 70.694 68.868 0.017 0.000 0.968 92 T HN 0.376 nan 8.240 nan 0.000 0.446 93 V N 2.657 122.596 119.914 0.041 0.000 2.540 93 V HA 0.686 4.803 4.120 -0.004 0.000 0.302 93 V C -0.233 175.882 176.094 0.035 0.000 1.035 93 V CA -0.655 61.674 62.300 0.048 0.000 0.873 93 V CB 1.986 33.843 31.823 0.057 0.000 0.992 93 V HN 0.967 nan 8.190 nan 0.000 0.428 94 S N 5.279 120.999 115.700 0.033 0.000 2.568 94 S HA 0.672 5.140 4.470 -0.004 0.000 0.293 94 S C -2.851 171.765 174.600 0.027 0.000 1.089 94 S CA -1.136 57.080 58.200 0.025 0.000 0.945 94 S CB 2.673 65.884 63.200 0.019 0.000 1.077 94 S HN 0.653 nan 8.310 nan 0.000 0.485 95 P HA 0.427 nan 4.420 nan 0.000 0.275 95 P C -1.084 176.236 177.300 0.033 0.000 1.228 95 P CA -0.301 62.818 63.100 0.031 0.000 0.786 95 P CB 0.791 32.508 31.700 0.028 0.000 0.927 96 I N 1.002 121.599 120.570 0.046 0.000 2.610 96 I HA 0.207 4.374 4.170 -0.004 0.000 0.289 96 I C -0.940 175.238 176.117 0.101 0.000 1.163 96 I CA -0.396 60.939 61.300 0.058 0.000 1.044 96 I CB 2.046 40.063 38.000 0.029 0.000 1.251 96 I HN 0.123 nan 8.210 nan 0.000 0.424 97 T N 7.363 121.988 114.554 0.118 0.000 2.727 97 T HA 0.208 4.556 4.350 -0.004 0.000 0.298 97 T C -1.004 173.847 174.700 0.252 0.000 0.942 97 T CA 0.020 62.199 62.100 0.131 0.000 0.997 97 T CB 0.206 69.120 68.868 0.076 0.000 0.917 97 T HN 0.486 nan 8.240 nan 0.000 0.487 98 W N 4.681 125.973 121.300 -0.014 0.000 2.475 98 W HA 0.197 4.855 4.660 -0.004 0.000 0.320 98 W C -0.689 175.822 176.519 -0.013 0.000 1.022 98 W CA -0.995 56.339 57.345 -0.019 0.000 1.240 98 W CB 0.950 30.395 29.460 -0.024 0.000 1.328 98 W HN 0.507 nan 8.180 nan 0.000 0.439 99 Q N 5.146 124.483 119.800 -0.772 0.000 2.459 99 Q HA -0.270 4.068 4.340 -0.004 0.000 0.322 99 Q C 0.606 176.416 176.000 -0.316 0.000 1.427 99 Q CA 1.327 56.695 55.803 -0.725 0.000 0.861 99 Q CB -1.543 26.636 28.738 -0.933 0.000 1.137 99 Q HN 0.894 nan 8.270 nan 0.000 0.394 100 R N -1.634 118.748 120.500 -0.198 0.000 3.826 100 R HA -0.253 4.084 4.340 -0.004 0.000 0.295 100 R C 0.202 176.470 176.300 -0.055 0.000 1.200 100 R CA 1.257 57.300 56.100 -0.096 0.000 0.818 100 R CB -0.718 29.528 30.300 -0.090 0.000 1.216 100 R HN 0.488 nan 8.270 nan 0.000 0.513 101 Q N 0.743 120.522 119.800 -0.035 0.000 2.340 101 Q HA 0.316 4.653 4.340 -0.004 0.000 0.268 101 Q C -0.569 175.461 176.000 0.050 0.000 1.031 101 Q CA -0.635 55.171 55.803 0.006 0.000 0.804 101 Q CB 1.786 30.529 28.738 0.008 0.000 1.286 101 Q HN 0.027 nan 8.270 nan 0.000 0.448 105 L N 4.564 125.810 121.223 0.038 0.000 2.257 105 L HA 0.630 4.967 4.340 -0.004 0.000 0.290 105 L C -0.724 176.178 176.870 0.054 0.000 1.044 105 L CA -0.024 54.838 54.840 0.036 0.000 0.810 105 L CB 1.501 43.567 42.059 0.011 0.000 1.193 105 L HN 0.302 nan 8.230 nan 0.000 0.425 106 V N 5.708 125.669 119.914 0.078 0.000 2.370 106 V HA 0.501 4.619 4.120 -0.004 0.000 0.283 106 V C 0.173 176.331 176.094 0.106 0.000 1.023 106 V CA -0.617 61.744 62.300 0.101 0.000 0.857 106 V CB 1.145 33.047 31.823 0.131 0.000 0.985 106 V HN 0.813 nan 8.190 nan 0.000 0.443 110 K N 2.784 123.146 120.400 -0.062 0.000 2.448 110 K HA 0.225 4.543 4.320 -0.004 0.000 0.278 110 K C 0.777 177.345 176.600 -0.054 0.000 1.009 110 K CA 0.260 56.507 56.287 -0.067 0.000 0.995 110 K CB 0.314 32.777 32.500 -0.062 0.000 0.917 110 K HN 0.390 nan 8.250 nan 0.000 0.481 111 I N 0.000 120.536 120.570 -0.056 0.000 2.984 111 I HA 0.000 4.167 4.170 -0.004 0.000 0.288 111 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 111 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 111 I HN 0.000 nan 8.210 nan 0.000 0.494