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 3b83_1_H DATA FIRST_RESID 0 DATA SEQUENCE MLQPPFNIKV TNITLTTAVV TWQPPILPIE GILVTFGRKN DPSDETTVDL DATA SEQUENCE TSSITSLTLT NLEPNTTYEI RIVARNGQQY SPPVSTTFTT GSLE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.311 55.300 0.018 0.000 0.988 0 M CB 0.000 32.608 32.600 0.014 0.000 1.302 1 L N 3.835 125.071 121.223 0.021 0.000 2.380 1 L HA 0.305 4.645 4.340 -0.001 0.000 0.273 1 L C 0.327 177.216 176.870 0.032 0.000 1.138 1 L CA 0.606 55.457 54.840 0.020 0.000 0.832 1 L CB 0.555 42.619 42.059 0.009 0.000 1.124 1 L HN 0.129 nan 8.230 nan 0.000 0.454 2 Q N 6.788 126.609 119.800 0.036 0.000 2.297 2 Q HA 0.277 4.616 4.340 -0.001 0.000 0.267 2 Q C -2.195 173.854 176.000 0.082 0.000 1.006 2 Q CA -1.568 54.265 55.803 0.050 0.000 0.896 2 Q CB 0.478 29.243 28.738 0.045 0.000 1.186 2 Q HN 0.514 nan 8.270 nan 0.000 0.392 3 P HA 0.290 nan 4.420 nan 0.000 0.276 3 P C -2.572 174.853 177.300 0.208 0.000 1.252 3 P CA -1.636 61.535 63.100 0.118 0.000 0.802 3 P CB 0.183 31.942 31.700 0.098 0.000 1.035 4 P HA 0.257 nan 4.420 nan 0.000 0.272 4 P C -0.733 176.749 177.300 0.302 0.000 1.240 4 P CA 0.297 63.519 63.100 0.205 0.000 0.791 4 P CB 0.181 31.910 31.700 0.049 0.000 0.978 5 F N -2.289 117.741 119.950 0.134 0.000 2.692 5 F HA 0.512 5.039 4.527 -0.001 0.000 0.320 5 F C 0.030 175.906 175.800 0.127 0.000 1.123 5 F CA -1.334 56.728 58.000 0.104 0.000 0.961 5 F CB 0.888 39.932 39.000 0.073 0.000 1.383 5 F HN 0.391 nan 8.300 nan 0.000 0.483 6 N N 1.134 119.987 118.700 0.256 0.000 2.696 6 N HA -0.240 4.500 4.740 -0.001 0.000 0.256 6 N C -1.001 174.554 175.510 0.076 0.000 1.031 6 N CA 0.106 53.236 53.050 0.135 0.000 0.730 6 N CB -0.402 38.134 38.487 0.081 0.000 0.894 6 N HN 0.761 nan 8.380 nan 0.000 0.544 7 I N 1.092 121.733 120.570 0.117 0.000 2.474 7 I HA 0.194 4.364 4.170 -0.001 0.000 0.287 7 I C -0.117 176.056 176.117 0.093 0.000 1.048 7 I CA 0.087 61.469 61.300 0.137 0.000 1.383 7 I CB 0.458 38.537 38.000 0.132 0.000 1.412 7 I HN 0.169 nan 8.210 nan 0.000 0.531 8 K N 5.846 126.292 120.400 0.077 0.000 2.464 8 K HA 0.565 4.885 4.320 -0.001 0.000 0.253 8 K C -1.689 174.903 176.600 -0.013 0.000 0.933 8 K CA -0.772 55.530 56.287 0.026 0.000 0.801 8 K CB 2.751 35.251 32.500 -0.000 0.000 1.271 8 K HN 0.307 nan 8.250 nan 0.000 0.430 9 V N 2.289 122.166 119.914 -0.062 0.000 2.444 9 V HA 0.431 4.551 4.120 -0.001 0.000 0.294 9 V C -0.339 175.650 176.094 -0.176 0.000 1.022 9 V CA -0.451 61.736 62.300 -0.188 0.000 0.850 9 V CB 1.689 33.307 31.823 -0.341 0.000 0.992 9 V HN 0.868 nan 8.190 nan 0.000 0.426 10 T N 2.416 116.861 114.554 -0.182 0.000 2.773 10 T HA 0.372 4.721 4.350 -0.001 0.000 0.278 10 T C 0.194 174.807 174.700 -0.144 0.000 1.011 10 T CA -0.857 61.164 62.100 -0.132 0.000 1.014 10 T CB 0.822 69.635 68.868 -0.093 0.000 1.293 10 T HN 0.661 nan 8.240 nan 0.000 0.554 11 N N 0.421 119.063 118.700 -0.095 0.000 2.702 11 N HA -0.150 4.590 4.740 -0.001 0.000 0.255 11 N C -0.658 174.799 175.510 -0.088 0.000 0.983 11 N CA 0.242 53.244 53.050 -0.079 0.000 0.768 11 N CB -1.441 37.000 38.487 -0.077 0.000 0.918 11 N HN 0.482 nan 8.380 nan 0.000 0.540 12 I N 0.067 120.587 120.570 -0.085 0.000 2.533 12 I HA 0.085 4.254 4.170 -0.001 0.000 0.284 12 I C 1.443 177.559 176.117 -0.002 0.000 1.109 12 I CA 0.055 61.321 61.300 -0.056 0.000 1.412 12 I CB 0.441 38.438 38.000 -0.004 0.000 1.396 12 I HN 0.297 nan 8.210 nan 0.000 0.543 13 T N 3.094 117.654 114.554 0.011 0.000 2.678 13 T HA 0.367 4.717 4.350 -0.001 0.000 0.260 13 T C 1.055 175.783 174.700 0.047 0.000 0.932 13 T CA -0.865 61.247 62.100 0.020 0.000 1.043 13 T CB 0.813 69.682 68.868 0.001 0.000 1.413 13 T HN 0.224 nan 8.240 nan 0.000 0.568 14 L N 1.318 122.564 121.223 0.038 0.000 2.083 14 L HA 0.056 4.395 4.340 -0.001 0.000 0.209 14 L C 2.311 179.215 176.870 0.057 0.000 1.083 14 L CA 2.495 57.364 54.840 0.050 0.000 0.752 14 L CB -1.673 40.407 42.059 0.036 0.000 0.899 14 L HN 1.077 nan 8.230 nan 0.000 0.433 15 T N -5.435 109.140 114.554 0.034 0.000 3.144 15 T HA 0.154 4.503 4.350 -0.001 0.000 0.290 15 T C 0.493 175.184 174.700 -0.015 0.000 0.966 15 T CA 0.170 62.283 62.100 0.021 0.000 0.907 15 T CB 0.142 69.019 68.868 0.016 0.000 1.152 15 T HN 0.257 nan 8.240 nan 0.000 0.532 16 T N -0.730 113.813 114.554 -0.018 0.000 2.896 16 T HA 0.865 5.214 4.350 -0.001 0.000 0.297 16 T C -1.166 173.482 174.700 -0.086 0.000 1.108 16 T CA -0.556 61.507 62.100 -0.062 0.000 1.004 16 T CB 1.992 70.823 68.868 -0.062 0.000 1.159 16 T HN 0.796 nan 8.240 nan 0.000 0.499 17 A N 1.025 123.746 122.820 -0.166 0.000 2.589 17 A HA 0.709 5.029 4.320 -0.001 0.000 0.296 17 A C -1.282 176.139 177.584 -0.272 0.000 1.062 17 A CA -0.769 51.091 52.037 -0.295 0.000 0.686 17 A CB 1.761 20.396 19.000 -0.609 0.000 1.282 17 A HN 0.978 nan 8.150 nan 0.000 0.404 18 V N 1.859 121.620 119.914 -0.255 0.000 2.435 18 V HA 0.552 4.672 4.120 -0.001 0.000 0.290 18 V C -0.310 175.677 176.094 -0.179 0.000 1.030 18 V CA -0.417 61.774 62.300 -0.181 0.000 0.881 18 V CB 1.535 33.277 31.823 -0.135 0.000 0.983 18 V HN 0.723 nan 8.190 nan 0.000 0.445 19 V N 4.099 123.957 119.914 -0.094 0.000 2.513 19 V HA 0.717 4.837 4.120 -0.001 0.000 0.299 19 V C 0.063 176.215 176.094 0.097 0.000 1.035 19 V CA -0.290 62.020 62.300 0.016 0.000 0.889 19 V CB 1.999 33.886 31.823 0.106 0.000 0.988 19 V HN 0.949 nan 8.190 nan 0.000 0.440 20 T N 3.435 118.052 114.554 0.105 0.000 2.903 20 T HA 0.769 5.119 4.350 -0.001 0.000 0.299 20 T C -1.119 173.654 174.700 0.123 0.000 1.093 20 T CA -0.530 61.532 62.100 -0.063 0.000 1.002 20 T CB 2.025 70.798 68.868 -0.159 0.000 1.127 20 T HN 0.943 nan 8.240 nan 0.000 0.488 21 W N 0.325 121.560 121.300 -0.109 0.000 2.895 21 W HA 0.693 5.352 4.660 -0.001 0.000 0.377 21 W C -2.178 174.205 176.519 -0.228 0.000 1.191 21 W CA -1.071 56.182 57.345 -0.154 0.000 1.179 21 W CB 0.751 30.145 29.460 -0.109 0.000 1.469 21 W HN 0.571 nan 8.180 nan 0.000 0.577 22 Q N 0.955 120.632 119.800 -0.205 0.000 2.375 22 Q HA 0.517 4.856 4.340 -0.001 0.000 0.271 22 Q C -2.563 173.331 176.000 -0.177 0.000 1.074 22 Q CA -2.057 53.504 55.803 -0.404 0.000 0.808 22 Q CB 2.744 30.999 28.738 -0.805 0.000 1.327 22 Q HN 0.046 nan 8.270 nan 0.000 0.441 23 P HA 0.212 nan 4.420 nan 0.000 0.274 23 P C -2.478 174.943 177.300 0.200 0.000 1.256 23 P CA -1.260 61.924 63.100 0.140 0.000 0.795 23 P CB -0.186 31.589 31.700 0.124 0.000 1.038 24 P HA 0.196 nan 4.420 nan 0.000 0.275 24 P C 0.984 178.420 177.300 0.227 0.000 1.266 24 P CA -0.127 63.150 63.100 0.295 0.000 0.793 24 P CB 0.269 32.075 31.700 0.177 0.000 1.074 25 I N -1.055 119.620 120.570 0.175 0.000 2.113 25 I HA -0.178 3.992 4.170 -0.001 0.000 0.238 25 I C 1.126 177.291 176.117 0.079 0.000 1.070 25 I CA 1.309 62.677 61.300 0.113 0.000 1.332 25 I CB -0.534 37.500 38.000 0.058 0.000 1.044 25 I HN 0.166 nan 8.210 nan 0.000 0.402 26 L N 0.870 122.129 121.223 0.061 0.000 2.464 26 L HA 0.185 4.524 4.340 -0.001 0.000 0.264 26 L C -2.103 174.794 176.870 0.045 0.000 1.199 26 L CA -1.763 53.103 54.840 0.043 0.000 0.818 26 L CB -0.616 41.461 42.059 0.030 0.000 1.102 26 L HN -0.114 nan 8.230 nan 0.000 0.473 27 P HA 0.235 nan 4.420 nan 0.000 0.271 27 P C -0.918 176.394 177.300 0.021 0.000 1.216 27 P CA -0.021 63.096 63.100 0.027 0.000 0.776 27 P CB 0.550 32.261 31.700 0.018 0.000 0.881 28 I N -1.848 118.735 120.570 0.022 0.000 3.074 28 I HA 0.429 4.598 4.170 -0.001 0.000 0.310 28 I C 0.520 176.639 176.117 0.004 0.000 1.153 28 I CA -0.976 60.329 61.300 0.008 0.000 0.993 28 I CB 2.571 40.580 38.000 0.014 0.000 1.237 28 I HN 0.198 nan 8.210 nan 0.000 0.443 29 E N 2.098 122.288 120.200 -0.016 0.000 2.122 29 E HA 0.306 4.655 4.350 -0.001 0.000 0.190 29 E C 0.726 177.325 176.600 -0.001 0.000 0.977 29 E CA 0.575 56.967 56.400 -0.014 0.000 0.820 29 E CB 0.280 29.959 29.700 -0.034 0.000 0.770 29 E HN 0.862 nan 8.360 nan 0.000 0.462 30 G N 0.302 109.098 108.800 -0.007 0.000 2.576 30 G HA2 0.555 4.514 3.960 -0.001 0.000 0.290 30 G HA3 0.555 4.514 3.960 -0.001 0.000 0.290 30 G C -1.697 173.212 174.900 0.016 0.000 1.442 30 G CA -0.808 44.301 45.100 0.015 0.000 0.792 30 G HN -0.016 nan 8.290 nan 0.000 0.491 31 I N 0.670 121.260 120.570 0.033 0.000 2.466 31 I HA 0.365 4.534 4.170 -0.001 0.000 0.289 31 I C -0.592 175.505 176.117 -0.032 0.000 1.026 31 I CA -0.652 60.645 61.300 -0.004 0.000 1.078 31 I CB 2.018 40.028 38.000 0.017 0.000 1.249 31 I HN 0.170 nan 8.210 nan 0.000 0.429 32 L N 7.032 128.229 121.223 -0.043 0.000 2.275 32 L HA 0.508 4.847 4.340 -0.001 0.000 0.288 32 L C -0.616 176.186 176.870 -0.113 0.000 1.046 32 L CA -0.751 54.068 54.840 -0.034 0.000 0.805 32 L CB 1.511 43.588 42.059 0.029 0.000 1.193 32 L HN 0.251 nan 8.230 nan 0.000 0.426 33 V N 2.152 122.011 119.914 -0.092 0.000 2.378 33 V HA 0.392 4.511 4.120 -0.001 0.000 0.288 33 V C -0.037 176.064 176.094 0.011 0.000 1.016 33 V CA -0.439 61.806 62.300 -0.092 0.000 0.840 33 V CB 1.687 33.451 31.823 -0.098 0.000 0.994 33 V HN 0.741 nan 8.190 nan 0.000 0.431 34 T N 6.587 121.142 114.554 0.002 0.000 2.779 34 T HA 0.759 5.108 4.350 -0.001 0.000 0.280 34 T C -0.627 174.114 174.700 0.067 0.000 0.987 34 T CA -0.198 61.866 62.100 -0.059 0.000 0.966 34 T CB 0.657 69.484 68.868 -0.069 0.000 0.933 34 T HN 0.544 nan 8.240 nan 0.000 0.442 35 F N 0.016 119.991 119.950 0.041 0.000 2.613 35 F HA 0.977 5.503 4.527 -0.001 0.000 0.314 35 F C 0.051 175.923 175.800 0.121 0.000 1.075 35 F CA -1.157 56.901 58.000 0.095 0.000 0.945 35 F CB 1.452 40.518 39.000 0.111 0.000 1.310 35 F HN 0.891 nan 8.300 nan 0.000 0.467 36 G N 0.769 109.830 108.800 0.435 0.000 2.339 36 G HA2 0.262 4.221 3.960 -0.001 0.000 0.302 36 G HA3 0.262 4.221 3.960 -0.001 0.000 0.302 36 G C -1.781 173.231 174.900 0.187 0.000 1.425 36 G CA -1.504 43.801 45.100 0.341 0.000 0.899 36 G HN 0.854 nan 8.290 nan 0.000 0.619 37 R N 0.206 120.671 120.500 -0.057 0.000 2.500 37 R HA 0.048 4.387 4.340 -0.001 0.000 0.281 37 R C 0.710 176.875 176.300 -0.225 0.000 0.953 37 R CA 0.251 56.109 56.100 -0.403 0.000 1.108 37 R CB 0.295 30.411 30.300 -0.307 0.000 0.901 37 R HN 0.551 nan 8.270 nan 0.000 0.410 38 K N 3.773 124.011 120.400 -0.270 0.000 2.511 38 K HA -0.168 4.152 4.320 -0.001 0.000 0.280 38 K C -0.204 176.330 176.600 -0.110 0.000 1.008 38 K CA 0.471 56.669 56.287 -0.147 0.000 1.050 38 K CB 0.177 32.587 32.500 -0.151 0.000 0.889 38 K HN 0.572 nan 8.250 nan 0.000 0.484 39 N N 2.950 121.609 118.700 -0.069 0.000 2.714 39 N HA -0.236 4.503 4.740 -0.001 0.000 0.252 39 N C -1.289 174.185 175.510 -0.060 0.000 1.014 39 N CA 1.375 54.392 53.050 -0.055 0.000 0.735 39 N CB -0.792 37.665 38.487 -0.050 0.000 0.924 39 N HN 0.713 nan 8.380 nan 0.000 0.540 40 D N -0.751 119.612 120.400 -0.062 0.000 2.400 40 D HA 0.270 4.910 4.640 -0.001 0.000 0.272 40 D C -1.802 174.470 176.300 -0.047 0.000 1.220 40 D CA -1.759 52.207 54.000 -0.058 0.000 0.897 40 D CB 0.985 41.742 40.800 -0.072 0.000 1.134 40 D HN -0.042 nan 8.370 nan 0.000 0.507 41 P HA -0.148 nan 4.420 nan 0.000 0.218 41 P C 1.202 178.478 177.300 -0.041 0.000 1.146 41 P CA 1.026 64.102 63.100 -0.040 0.000 0.820 41 P CB 0.452 32.131 31.700 -0.036 0.000 0.778 42 S N -0.885 114.793 115.700 -0.037 0.000 2.357 42 S HA -0.139 4.330 4.470 -0.001 0.000 0.221 42 S C 1.194 175.774 174.600 -0.033 0.000 1.031 42 S CA 1.214 59.394 58.200 -0.033 0.000 0.982 42 S CB -0.905 62.279 63.200 -0.027 0.000 0.853 42 S HN 0.246 nan 8.310 nan 0.000 0.458 43 D N 1.993 122.375 120.400 -0.031 0.000 2.994 43 D HA 0.152 4.792 4.640 -0.001 0.000 0.240 43 D C -0.539 175.743 176.300 -0.030 0.000 1.195 43 D CA 0.040 54.029 54.000 -0.019 0.000 0.957 43 D CB -0.206 40.591 40.800 -0.004 0.000 1.105 43 D HN 0.246 nan 8.370 nan 0.000 0.477 44 E N 0.493 120.652 120.200 -0.067 0.000 2.191 44 E HA 0.318 4.668 4.350 -0.001 0.000 0.263 44 E C -0.797 175.680 176.600 -0.204 0.000 0.881 44 E CA -0.694 55.635 56.400 -0.118 0.000 0.757 44 E CB 1.639 31.282 29.700 -0.095 0.000 1.147 44 E HN 0.155 nan 8.360 nan 0.000 0.414 45 T N 2.005 116.316 114.554 -0.405 0.000 2.824 45 T HA 0.440 4.790 4.350 -0.001 0.000 0.280 45 T C -0.296 174.046 174.700 -0.598 0.000 0.995 45 T CA -0.534 61.244 62.100 -0.536 0.000 1.009 45 T CB 1.617 70.012 68.868 -0.789 0.000 0.955 45 T HN 0.225 nan 8.240 nan 0.000 0.452 46 T N 2.261 116.619 114.554 -0.327 0.000 2.861 46 T HA 0.626 4.975 4.350 -0.001 0.000 0.287 46 T C -0.742 173.901 174.700 -0.095 0.000 1.003 46 T CA -0.528 61.453 62.100 -0.198 0.000 0.977 46 T CB 1.452 70.250 68.868 -0.117 0.000 0.996 46 T HN 0.348 nan 8.240 nan 0.000 0.448 47 V N 2.558 122.460 119.914 -0.021 0.000 2.588 47 V HA 0.438 4.557 4.120 -0.001 0.000 0.304 47 V C -0.775 175.341 176.094 0.037 0.000 1.042 47 V CA -0.873 61.453 62.300 0.042 0.000 0.877 47 V CB 2.102 34.003 31.823 0.130 0.000 0.996 47 V HN 0.855 nan 8.190 nan 0.000 0.425 48 D N 4.484 124.909 120.400 0.041 0.000 2.317 48 D HA 0.577 5.216 4.640 -0.001 0.000 0.234 48 D C -0.609 175.724 176.300 0.055 0.000 1.112 48 D CA 0.095 54.121 54.000 0.043 0.000 0.840 48 D CB 0.741 41.566 40.800 0.040 0.000 1.078 48 D HN 0.381 nan 8.370 nan 0.000 0.486 49 L N 1.477 122.738 121.223 0.063 0.000 2.286 49 L HA 0.544 4.883 4.340 -0.001 0.000 0.265 49 L C 0.731 177.651 176.870 0.082 0.000 1.012 49 L CA -1.202 53.691 54.840 0.089 0.000 0.818 49 L CB 1.825 43.972 42.059 0.146 0.000 1.337 49 L HN 0.309 nan 8.230 nan 0.000 0.438 50 T N -2.292 112.314 114.554 0.087 0.000 2.856 50 T HA 0.127 4.477 4.350 -0.001 0.000 0.292 50 T C 1.112 175.873 174.700 0.102 0.000 0.980 50 T CA -0.144 61.998 62.100 0.072 0.000 1.091 50 T CB 1.228 70.127 68.868 0.052 0.000 0.936 50 T HN 0.726 nan 8.240 nan 0.000 0.503 51 S N 2.502 118.257 115.700 0.090 0.000 2.493 51 S HA -0.134 4.335 4.470 -0.001 0.000 0.243 51 S C 1.910 176.566 174.600 0.094 0.000 0.991 51 S CA 0.984 59.254 58.200 0.117 0.000 0.957 51 S CB -0.856 62.395 63.200 0.085 0.000 0.756 51 S HN 0.984 nan 8.310 nan 0.000 0.521 52 S N 0.388 116.123 115.700 0.059 0.000 2.603 52 S HA 0.323 4.792 4.470 -0.001 0.000 0.220 52 S C 0.394 174.992 174.600 -0.003 0.000 0.967 52 S CA -0.487 57.724 58.200 0.019 0.000 0.920 52 S CB -0.621 62.585 63.200 0.010 0.000 0.773 52 S HN 0.553 nan 8.310 nan 0.000 0.529 53 I N 2.270 122.864 120.570 0.040 0.000 2.392 53 I HA 0.283 4.453 4.170 -0.001 0.000 0.295 53 I C 0.861 176.898 176.117 -0.132 0.000 0.985 53 I CA -0.416 60.884 61.300 -0.000 0.000 1.221 53 I CB 2.073 40.134 38.000 0.102 0.000 1.366 53 I HN 0.271 nan 8.210 nan 0.000 0.467 54 T N -0.414 113.853 114.554 -0.479 0.000 3.111 54 T HA 0.242 4.591 4.350 -0.001 0.000 0.284 54 T C 0.130 173.906 174.700 -1.540 0.000 0.983 54 T CA -0.421 60.941 62.100 -1.229 0.000 0.900 54 T CB 0.241 68.624 68.868 -0.807 0.000 1.132 54 T HN 0.454 nan 8.240 nan 0.000 0.531 55 S N 0.178 115.379 115.700 -0.831 0.000 2.543 55 S HA 0.722 5.191 4.470 -0.001 0.000 0.274 55 S C -2.036 172.527 174.600 -0.062 0.000 1.149 55 S CA -0.773 57.177 58.200 -0.417 0.000 0.866 55 S CB 1.070 64.083 63.200 -0.311 0.000 1.111 55 S HN 0.400 nan 8.310 nan 0.000 0.457 56 L N 2.182 123.442 121.223 0.062 0.000 2.393 56 L HA 0.650 4.989 4.340 -0.001 0.000 0.260 56 L C -0.657 176.188 176.870 -0.042 0.000 1.002 56 L CA -0.821 54.045 54.840 0.042 0.000 0.818 56 L CB 2.709 44.827 42.059 0.098 0.000 1.369 56 L HN 0.583 nan 8.230 nan 0.000 0.412 57 T N 2.803 117.314 114.554 -0.073 0.000 2.786 57 T HA 0.590 4.939 4.350 -0.001 0.000 0.283 57 T C -0.369 174.246 174.700 -0.141 0.000 0.992 57 T CA -0.408 61.627 62.100 -0.108 0.000 0.954 57 T CB 0.975 69.792 68.868 -0.085 0.000 0.934 57 T HN 0.233 nan 8.240 nan 0.000 0.440 58 L N 3.674 124.775 121.223 -0.203 0.000 2.325 58 L HA 0.699 5.039 4.340 -0.001 0.000 0.279 58 L C 1.009 177.778 176.870 -0.167 0.000 1.054 58 L CA -0.746 53.941 54.840 -0.256 0.000 0.804 58 L CB 1.404 43.214 42.059 -0.416 0.000 1.200 58 L HN 0.722 nan 8.230 nan 0.000 0.436 59 T N -1.998 112.482 114.554 -0.123 0.000 2.773 59 T HA 0.347 4.697 4.350 -0.001 0.000 0.278 59 T C 0.376 175.046 174.700 -0.050 0.000 1.011 59 T CA -0.636 61.421 62.100 -0.072 0.000 1.014 59 T CB 1.384 70.227 68.868 -0.043 0.000 1.293 59 T HN 0.575 nan 8.240 nan 0.000 0.554 60 N N -0.516 118.173 118.700 -0.019 0.000 2.714 60 N HA -0.140 4.600 4.740 -0.001 0.000 0.250 60 N C -0.708 174.812 175.510 0.017 0.000 1.117 60 N CA 0.470 53.526 53.050 0.010 0.000 0.719 60 N CB -1.815 36.688 38.487 0.027 0.000 1.081 60 N HN 0.711 nan 8.380 nan 0.000 0.557 61 L N 0.387 121.595 121.223 -0.024 0.000 2.395 61 L HA 0.240 4.579 4.340 -0.001 0.000 0.269 61 L C 1.113 178.036 176.870 0.088 0.000 1.133 61 L CA -0.356 54.458 54.840 -0.043 0.000 0.812 61 L CB 0.822 42.744 42.059 -0.228 0.000 1.125 61 L HN 0.238 nan 8.230 nan 0.000 0.452 62 E N 3.765 124.098 120.200 0.222 0.000 2.289 62 E HA 0.212 4.561 4.350 -0.001 0.000 0.278 62 E C -2.279 174.422 176.600 0.168 0.000 1.032 62 E CA -1.835 54.668 56.400 0.172 0.000 0.854 62 E CB 1.126 30.921 29.700 0.158 0.000 1.046 62 E HN 0.252 nan 8.360 nan 0.000 0.409 63 P HA -0.135 nan 4.420 nan 0.000 0.267 63 P C -0.606 176.741 177.300 0.078 0.000 1.201 63 P CA 0.557 63.709 63.100 0.086 0.000 0.775 63 P CB 0.271 32.005 31.700 0.057 0.000 0.854 64 N N -0.147 118.597 118.700 0.073 0.000 2.686 64 N HA -0.193 4.547 4.740 -0.001 0.000 0.261 64 N C -1.145 174.382 175.510 0.027 0.000 1.001 64 N CA 0.397 53.476 53.050 0.049 0.000 0.764 64 N CB -0.637 37.867 38.487 0.029 0.000 0.898 64 N HN 0.362 nan 8.380 nan 0.000 0.544 65 T N 0.600 115.182 114.554 0.046 0.000 2.909 65 T HA 0.291 4.641 4.350 -0.001 0.000 0.299 65 T C -0.317 174.294 174.700 -0.148 0.000 1.073 65 T CA -0.445 61.615 62.100 -0.067 0.000 0.999 65 T CB 1.897 70.712 68.868 -0.088 0.000 1.098 65 T HN 0.027 nan 8.240 nan 0.000 0.477 66 T N 2.833 117.208 114.554 -0.298 0.000 2.806 66 T HA 0.530 4.879 4.350 -0.001 0.000 0.290 66 T C -1.111 173.248 174.700 -0.568 0.000 0.966 66 T CA -0.159 61.751 62.100 -0.317 0.000 1.060 66 T CB 0.051 68.800 68.868 -0.198 0.000 0.927 66 T HN 0.388 nan 8.240 nan 0.000 0.485 67 Y N 1.179 121.166 120.300 -0.522 0.000 2.446 67 Y HA 0.479 5.029 4.550 -0.001 0.000 0.345 67 Y C 0.390 176.132 175.900 -0.264 0.000 0.984 67 Y CA -1.081 56.745 58.100 -0.456 0.000 1.058 67 Y CB 1.770 39.785 38.460 -0.742 0.000 1.220 67 Y HN 0.585 nan 8.280 nan 0.000 0.455 68 E N 3.068 123.312 120.200 0.074 0.000 2.207 68 E HA 0.684 5.033 4.350 -0.001 0.000 0.270 68 E C -1.544 175.184 176.600 0.213 0.000 0.927 68 E CA -0.556 55.914 56.400 0.117 0.000 0.799 68 E CB 1.258 30.991 29.700 0.054 0.000 1.172 68 E HN 0.595 nan 8.360 nan 0.000 0.404 69 I N 3.660 124.357 120.570 0.212 0.000 2.499 69 I HA 0.431 4.600 4.170 -0.001 0.000 0.288 69 I C -0.487 175.694 176.117 0.107 0.000 1.048 69 I CA -0.736 60.688 61.300 0.206 0.000 1.062 69 I CB 1.900 40.043 38.000 0.238 0.000 1.238 69 I HN 0.397 nan 8.210 nan 0.000 0.426 70 R N 6.539 127.075 120.500 0.060 0.000 2.599 70 R HA 0.741 5.081 4.340 -0.001 0.000 0.295 70 R C -1.166 175.102 176.300 -0.054 0.000 0.963 70 R CA -0.785 55.320 56.100 0.008 0.000 0.883 70 R CB 2.771 33.074 30.300 0.005 0.000 1.171 70 R HN 0.520 nan 8.270 nan 0.000 0.450 71 I N 2.930 123.443 120.570 -0.095 0.000 2.418 71 I HA 0.377 4.546 4.170 -0.001 0.000 0.287 71 I C -0.573 175.471 176.117 -0.121 0.000 1.008 71 I CA -1.051 60.127 61.300 -0.205 0.000 1.104 71 I CB 2.031 39.780 38.000 -0.418 0.000 1.264 71 I HN 0.197 nan 8.210 nan 0.000 0.438 72 V N 4.657 124.518 119.914 -0.088 0.000 2.715 72 V HA 0.722 4.841 4.120 -0.001 0.000 0.310 72 V C 0.127 176.219 176.094 -0.004 0.000 1.054 72 V CA -0.608 61.691 62.300 -0.003 0.000 0.928 72 V CB 1.996 33.863 31.823 0.074 0.000 1.007 72 V HN 0.823 nan 8.190 nan 0.000 0.437 73 A N 4.800 127.632 122.820 0.021 0.000 2.288 73 A HA 0.835 5.155 4.320 -0.001 0.000 0.320 73 A C -0.118 177.442 177.584 -0.040 0.000 1.217 73 A CA -0.704 51.336 52.037 0.004 0.000 0.840 73 A CB 0.688 19.706 19.000 0.029 0.000 1.179 73 A HN 0.937 nan 8.150 nan 0.000 0.504 74 R N 1.118 121.554 120.500 -0.106 0.000 2.711 74 R HA 0.729 5.068 4.340 -0.001 0.000 0.284 74 R C -1.224 174.948 176.300 -0.214 0.000 0.968 74 R CA -0.769 55.149 56.100 -0.303 0.000 0.924 74 R CB 1.207 31.231 30.300 -0.460 0.000 1.162 74 R HN 0.470 nan 8.270 nan 0.000 0.465 75 N N 0.820 119.368 118.700 -0.253 0.000 2.751 75 N HA 0.253 4.992 4.740 -0.001 0.000 0.238 75 N C -0.218 175.201 175.510 -0.151 0.000 1.351 75 N CA 0.931 53.894 53.050 -0.146 0.000 0.751 75 N CB 1.352 39.788 38.487 -0.084 0.000 1.342 75 N HN 1.075 nan 8.380 nan 0.000 0.540 76 G N 1.480 110.186 108.800 -0.157 0.000 2.552 76 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.267 76 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.267 76 G C 0.338 175.158 174.900 -0.133 0.000 1.174 76 G CA 0.111 45.145 45.100 -0.110 0.000 0.955 76 G HN 0.481 nan 8.290 nan 0.000 0.546 77 Q N 1.254 121.015 119.800 -0.065 0.000 2.431 77 Q HA 0.169 4.508 4.340 -0.001 0.000 0.210 77 Q C 0.741 176.741 176.000 0.001 0.000 0.958 77 Q CA 0.634 56.434 55.803 -0.004 0.000 0.957 77 Q CB 0.123 28.873 28.738 0.020 0.000 1.007 77 Q HN 0.560 nan 8.270 nan 0.000 0.511 78 Q N -0.336 119.383 119.800 -0.135 0.000 2.394 78 Q HA 0.442 4.781 4.340 -0.001 0.000 0.273 78 Q C -1.536 174.275 176.000 -0.315 0.000 1.089 78 Q CA -0.663 55.089 55.803 -0.085 0.000 0.812 78 Q CB 1.879 30.595 28.738 -0.036 0.000 1.353 78 Q HN 0.077 nan 8.270 nan 0.000 0.438 79 Y N 0.002 120.303 120.300 0.002 0.000 2.425 79 Y HA 0.324 4.873 4.550 -0.001 0.000 0.344 79 Y C 0.296 176.198 175.900 0.003 0.000 0.969 79 Y CA -0.846 57.254 58.100 0.000 0.000 1.052 79 Y CB 2.089 40.545 38.460 -0.006 0.000 1.215 79 Y HN 0.614 nan 8.280 nan 0.000 0.451 80 S N 3.649 119.421 115.700 0.119 0.000 2.617 80 S HA 0.536 5.006 4.470 -0.001 0.000 0.269 80 S C -2.571 172.081 174.600 0.086 0.000 1.292 80 S CA -1.308 56.941 58.200 0.082 0.000 1.010 80 S CB 0.929 64.165 63.200 0.061 0.000 0.944 80 S HN 0.431 nan 8.310 nan 0.000 0.536 81 P HA 0.287 nan 4.420 nan 0.000 0.270 81 P C -2.613 174.715 177.300 0.047 0.000 1.223 81 P CA -1.205 61.925 63.100 0.049 0.000 0.785 81 P CB -0.500 31.224 31.700 0.040 0.000 0.923 82 P HA 0.229 nan 4.420 nan 0.000 0.281 82 P C -0.908 176.412 177.300 0.035 0.000 1.264 82 P CA -0.433 62.683 63.100 0.026 0.000 0.824 82 P CB 1.075 32.783 31.700 0.013 0.000 1.092 83 V N 1.391 121.324 119.914 0.032 0.000 2.487 83 V HA 0.444 4.563 4.120 -0.001 0.000 0.298 83 V C 0.475 176.592 176.094 0.039 0.000 1.028 83 V CA -0.028 62.303 62.300 0.052 0.000 0.860 83 V CB 1.456 33.328 31.823 0.080 0.000 0.991 83 V HN 0.902 nan 8.190 nan 0.000 0.427 84 S N 3.303 119.035 115.700 0.053 0.000 2.740 84 S HA 0.914 5.383 4.470 -0.001 0.000 0.300 84 S C -0.551 174.099 174.600 0.082 0.000 1.147 84 S CA -0.601 57.636 58.200 0.061 0.000 0.871 84 S CB 2.482 65.715 63.200 0.054 0.000 1.173 84 S HN 0.802 nan 8.310 nan 0.000 0.510 85 T N -0.446 114.172 114.554 0.107 0.000 2.786 85 T HA 0.631 4.980 4.350 -0.001 0.000 0.316 85 T C -1.739 173.061 174.700 0.167 0.000 1.503 85 T CA -0.320 61.857 62.100 0.129 0.000 1.019 85 T CB 1.574 70.526 68.868 0.140 0.000 1.415 85 T HN 0.826 nan 8.240 nan 0.000 0.496 86 T N 2.851 117.507 114.554 0.169 0.000 2.876 86 T HA 0.809 5.159 4.350 -0.001 0.000 0.289 86 T C -1.376 173.476 174.700 0.254 0.000 1.014 86 T CA -0.498 61.698 62.100 0.160 0.000 0.986 86 T CB 0.733 69.644 68.868 0.070 0.000 1.021 86 T HN 0.597 nan 8.240 nan 0.000 0.458 87 F N -0.651 119.358 119.950 0.098 0.000 2.654 87 F HA 0.800 5.326 4.527 -0.001 0.000 0.308 87 F C -1.067 174.810 175.800 0.129 0.000 1.108 87 F CA -0.874 57.182 58.000 0.093 0.000 0.957 87 F CB 1.201 40.248 39.000 0.078 0.000 1.309 87 F HN 0.388 nan 8.300 nan 0.000 0.446 88 T N 1.340 116.002 114.554 0.181 0.000 2.824 88 T HA 0.504 4.854 4.350 -0.001 0.000 0.282 88 T C -0.314 174.526 174.700 0.234 0.000 0.993 88 T CA -0.600 61.548 62.100 0.081 0.000 0.967 88 T CB 1.439 70.336 68.868 0.049 0.000 0.960 88 T HN 0.907 nan 8.240 nan 0.000 0.441 89 T N 0.928 115.613 114.554 0.218 0.000 2.898 89 T HA 0.495 4.844 4.350 -0.001 0.000 0.301 89 T C 1.134 175.917 174.700 0.138 0.000 1.049 89 T CA -0.711 61.525 62.100 0.228 0.000 1.095 89 T CB 0.548 69.545 68.868 0.214 0.000 0.976 89 T HN 0.695 nan 8.240 nan 0.000 0.539 90 G N 1.014 109.881 108.800 0.110 0.000 2.750 90 G HA2 0.429 4.388 3.960 -0.001 0.000 0.250 90 G HA3 0.429 4.388 3.960 -0.001 0.000 0.250 90 G C 0.004 174.941 174.900 0.061 0.000 1.230 90 G CA -0.207 44.936 45.100 0.073 0.000 0.883 90 G HN 1.326 nan 8.290 nan 0.000 0.573 91 S N -0.896 114.831 115.700 0.045 0.000 2.599 91 S HA 0.436 4.905 4.470 -0.001 0.000 0.287 91 S C 1.029 175.646 174.600 0.028 0.000 1.105 91 S CA -0.947 57.275 58.200 0.037 0.000 0.899 91 S CB 1.709 64.928 63.200 0.031 0.000 1.100 91 S HN 0.411 nan 8.310 nan 0.000 0.482 92 L N 1.204 122.442 121.223 0.024 0.000 2.275 92 L HA -0.000 4.339 4.340 -0.001 0.000 0.215 92 L C 1.240 178.120 176.870 0.017 0.000 1.119 92 L CA 1.055 55.907 54.840 0.019 0.000 0.790 92 L CB -1.519 40.550 42.059 0.017 0.000 0.919 92 L HN 1.013 nan 8.230 nan 0.000 0.443 93 E N 0.000 120.210 120.200 0.017 0.000 2.725 93 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 93 E CA 0.000 56.409 56.400 0.015 0.000 0.976 93 E CB 0.000 29.710 29.700 0.016 0.000 0.812 93 E HN 0.000 nan 8.360 nan 0.000 0.440