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 1vou_1_U DATA FIRST_RESID 2 DATA SEQUENCE SHYDILQAPV ISEKAYSAME RGVYSFWVSP KATKTEIKDA IQQAFGVRVI DATA SEQUENCE GISTMNVPGK RKRVGRFIGQ RNDRKKAIVR LAEGQSIEAL AGQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.510 174.600 -0.150 0.000 1.055 2 S CA 0.000 58.131 58.200 -0.114 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 H N -0.529 118.579 119.070 0.063 0.000 2.562 3 H HA 0.290 4.846 4.556 -0.000 0.000 0.267 3 H C -0.611 174.802 175.328 0.143 0.000 0.959 3 H CA 0.875 56.973 56.048 0.083 0.000 1.204 3 H CB 0.417 30.226 29.762 0.078 0.000 1.430 3 H HN 0.472 nan 8.280 nan 0.000 0.545 4 Y N 0.691 121.038 120.300 0.079 0.000 2.287 4 Y HA 0.321 4.871 4.550 -0.000 0.000 0.325 4 Y C -1.399 174.496 175.900 -0.009 0.000 1.139 4 Y CA -0.719 57.394 58.100 0.022 0.000 1.167 4 Y CB 1.114 39.580 38.460 0.011 0.000 1.158 4 Y HN -0.108 nan 8.280 nan 0.000 0.434 5 D N 6.092 126.232 120.400 -0.434 0.000 4.559 5 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 5 D C -0.703 175.427 176.300 -0.282 0.000 1.399 5 D CA 0.263 54.033 54.000 -0.383 0.000 0.822 5 D CB -0.178 40.524 40.800 -0.163 0.000 1.402 5 D HN 0.458 nan 8.370 nan 0.000 0.901 6 I N -0.433 119.935 120.570 -0.337 0.000 4.886 6 I HA 0.145 4.315 4.170 -0.000 0.000 0.312 6 I C 0.833 176.801 176.117 -0.248 0.000 1.161 6 I CA 0.085 61.263 61.300 -0.203 0.000 1.393 6 I CB -0.484 37.448 38.000 -0.113 0.000 1.647 6 I HN 0.100 nan 8.210 nan 0.000 0.496 7 L N 3.475 124.497 121.223 -0.336 0.000 2.578 7 L HA 0.004 4.344 4.340 -0.000 0.000 0.279 7 L C 0.066 176.760 176.870 -0.293 0.000 1.227 7 L CA 1.024 55.674 54.840 -0.316 0.000 0.900 7 L CB 0.267 42.230 42.059 -0.161 0.000 1.144 7 L HN 0.427 nan 8.230 nan 0.000 0.496 8 Q N 5.078 124.741 119.800 -0.229 0.000 3.088 8 Q HA 0.475 4.815 4.340 -0.000 0.000 0.205 8 Q C -0.798 175.124 176.000 -0.128 0.000 0.782 8 Q CA 0.180 55.892 55.803 -0.152 0.000 0.897 8 Q CB 1.068 29.745 28.738 -0.102 0.000 1.495 8 Q HN 1.052 nan 8.270 nan 0.000 0.459 9 A N 2.856 125.568 122.820 -0.180 0.000 2.454 9 A HA -0.102 4.218 4.320 -0.000 0.000 0.685 9 A C -2.488 175.035 177.584 -0.101 0.000 0.152 9 A CA 0.002 51.891 52.037 -0.247 0.000 0.038 9 A CB -1.415 17.243 19.000 -0.569 0.000 3.970 9 A HN 0.557 nan 8.150 nan 0.000 0.548 10 P HA 0.505 nan 4.420 nan 0.000 0.330 10 P C 0.895 178.389 177.300 0.324 0.000 1.414 10 P CA 1.773 64.925 63.100 0.086 0.000 0.878 10 P CB 0.500 32.208 31.700 0.014 0.000 2.176 11 V N -2.002 118.108 119.914 0.327 0.000 3.236 11 V HA 0.120 4.240 4.120 -0.000 0.000 0.254 11 V C 0.185 176.493 176.094 0.356 0.000 1.761 11 V CA 0.226 62.833 62.300 0.512 0.000 1.017 11 V CB -0.776 31.278 31.823 0.386 0.000 0.911 11 V HN 0.482 nan 8.190 nan 0.000 0.374 12 I N 1.585 122.289 120.570 0.223 0.000 3.588 12 I HA -0.142 4.028 4.170 -0.000 0.000 0.126 12 I C -0.412 175.798 176.117 0.155 0.000 0.989 12 I CA 1.286 62.682 61.300 0.160 0.000 2.745 12 I CB -1.588 36.478 38.000 0.109 0.000 1.196 12 I HN 0.334 nan 8.210 nan 0.000 0.343 13 S N 2.845 118.630 115.700 0.141 0.000 2.632 13 S HA 0.564 5.034 4.470 -0.000 0.000 0.289 13 S C 0.474 175.137 174.600 0.104 0.000 1.115 13 S CA -0.036 58.233 58.200 0.115 0.000 0.889 13 S CB 2.210 65.475 63.200 0.109 0.000 1.116 13 S HN 0.745 nan 8.310 nan 0.000 0.486 14 E N 1.366 121.615 120.200 0.083 0.000 2.170 14 E HA 0.155 4.505 4.350 -0.000 0.000 0.191 14 E C 0.753 177.400 176.600 0.079 0.000 0.981 14 E CA 1.044 57.489 56.400 0.076 0.000 0.830 14 E CB 0.078 29.812 29.700 0.057 0.000 0.775 14 E HN 0.368 nan 8.360 nan 0.000 0.470 15 K N 0.551 120.993 120.400 0.068 0.000 2.994 15 K HA 0.413 4.733 4.320 -0.000 0.000 0.231 15 K C -1.434 175.207 176.600 0.068 0.000 1.174 15 K CA -0.091 56.230 56.287 0.056 0.000 1.221 15 K CB 0.080 32.603 32.500 0.037 0.000 1.166 15 K HN 0.142 nan 8.250 nan 0.000 0.453 16 A N 0.444 123.328 122.820 0.106 0.000 2.356 16 A HA 0.506 4.826 4.320 -0.000 0.000 0.310 16 A C -0.964 176.749 177.584 0.215 0.000 1.075 16 A CA -0.594 51.528 52.037 0.141 0.000 0.746 16 A CB 0.254 19.355 19.000 0.169 0.000 1.221 16 A HN 0.409 nan 8.150 nan 0.000 0.443 17 Y N 1.449 121.783 120.300 0.056 0.000 3.234 17 Y HA -0.244 4.306 4.550 -0.000 0.000 0.207 17 Y C 1.130 177.051 175.900 0.034 0.000 1.316 17 Y CA 1.657 59.787 58.100 0.049 0.000 1.309 17 Y CB -1.364 37.136 38.460 0.066 0.000 1.408 17 Y HN 1.120 nan 8.280 nan 0.000 0.544 18 S N -2.479 113.243 115.700 0.038 0.000 2.323 18 S HA 0.471 4.941 4.470 -0.000 0.000 0.233 18 S C 0.977 175.569 174.600 -0.014 0.000 0.898 18 S CA 0.626 58.845 58.200 0.032 0.000 1.321 18 S CB -0.448 62.788 63.200 0.060 0.000 0.921 18 S HN 0.823 nan 8.310 nan 0.000 0.398 19 A N 0.617 123.425 122.820 -0.019 0.000 2.377 19 A HA 0.602 4.922 4.320 -0.000 0.000 0.209 19 A C 0.474 178.018 177.584 -0.066 0.000 1.359 19 A CA -0.074 51.942 52.037 -0.036 0.000 1.026 19 A CB 0.126 19.119 19.000 -0.011 0.000 1.224 19 A HN 0.404 nan 8.150 nan 0.000 0.528 20 M N 0.608 120.168 119.600 -0.066 0.000 3.106 20 M HA 0.302 4.782 4.480 -0.000 0.000 0.213 20 M C 0.669 176.803 176.300 -0.276 0.000 1.117 20 M CA 0.017 55.261 55.300 -0.094 0.000 0.900 20 M CB 1.003 33.626 32.600 0.037 0.000 1.339 20 M HN 0.308 nan 8.290 nan 0.000 0.542 21 E N 0.640 120.597 120.200 -0.405 0.000 2.367 21 E HA 0.128 4.478 4.350 -0.000 0.000 0.204 21 E C 1.616 177.949 176.600 -0.444 0.000 0.840 21 E CA 0.462 56.416 56.400 -0.743 0.000 1.051 21 E CB 0.553 29.870 29.700 -0.639 0.000 1.051 21 E HN 0.416 nan 8.360 nan 0.000 0.509 22 R N 0.013 120.348 120.500 -0.276 0.000 2.139 22 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 22 R C 1.666 177.848 176.300 -0.196 0.000 1.145 22 R CA 1.587 57.571 56.100 -0.193 0.000 0.976 22 R CB -0.090 30.122 30.300 -0.148 0.000 0.866 22 R HN 0.384 nan 8.270 nan 0.000 0.449 23 G N -0.803 107.837 108.800 -0.267 0.000 3.617 23 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 23 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 23 G C -0.089 174.433 174.900 -0.630 0.000 0.967 23 G CA -0.042 44.854 45.100 -0.341 0.000 0.878 23 G HN 0.172 nan 8.290 nan 0.000 0.439 24 V N 2.079 121.728 119.914 -0.442 0.000 2.788 24 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 24 V C 0.585 176.434 176.094 -0.409 0.000 1.069 24 V CA 0.313 62.357 62.300 -0.427 0.000 1.173 24 V CB 0.255 31.946 31.823 -0.219 0.000 0.925 24 V HN 0.300 nan 8.190 nan 0.000 0.492 25 Y N 3.172 123.426 120.300 -0.077 0.000 3.203 25 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 25 Y C 1.336 177.196 175.900 -0.066 0.000 1.438 25 Y CA -0.298 57.790 58.100 -0.020 0.000 0.937 25 Y CB 0.784 39.259 38.460 0.025 0.000 1.296 25 Y HN 0.471 nan 8.280 nan 0.000 0.766 26 S N -1.557 114.255 115.700 0.187 0.000 2.702 26 S HA 0.245 4.715 4.470 -0.000 0.000 0.257 26 S C -0.314 174.434 174.600 0.247 0.000 0.981 26 S CA -0.608 57.661 58.200 0.115 0.000 1.414 26 S CB -0.011 63.276 63.200 0.145 0.000 1.239 26 S HN 0.579 nan 8.310 nan 0.000 0.676 27 F N 0.701 120.781 119.950 0.216 0.000 1.375 27 F HA -0.312 4.215 4.527 -0.000 0.000 0.067 27 F C 0.106 176.099 175.800 0.322 0.000 0.130 27 F CA 0.921 59.050 58.000 0.215 0.000 0.284 27 F CB -0.270 38.828 39.000 0.163 0.000 0.732 27 F HN 0.402 nan 8.300 nan 0.000 0.664 28 W N 1.728 123.163 121.300 0.224 0.000 1.451 28 W HA 0.395 5.055 4.660 -0.000 0.000 0.320 28 W C -0.685 175.855 176.519 0.034 0.000 1.013 28 W CA -0.081 57.321 57.345 0.095 0.000 0.886 28 W CB -0.419 29.072 29.460 0.052 0.000 0.862 28 W HN 0.535 nan 8.180 nan 0.000 0.329 29 V N 0.951 120.992 119.914 0.213 0.000 4.224 29 V HA 0.665 4.785 4.120 -0.000 0.000 0.263 29 V C 0.671 176.819 176.094 0.090 0.000 0.901 29 V CA 0.678 63.050 62.300 0.119 0.000 0.760 29 V CB -0.100 31.788 31.823 0.107 0.000 1.135 29 V HN 0.333 nan 8.190 nan 0.000 0.360 30 S N -1.974 113.754 115.700 0.046 0.000 2.677 30 S HA 0.607 5.077 4.470 -0.000 0.000 0.304 30 S C -2.057 172.553 174.600 0.016 0.000 1.108 30 S CA -1.215 57.003 58.200 0.029 0.000 0.944 30 S CB 1.116 64.321 63.200 0.009 0.000 1.127 30 S HN 0.514 nan 8.310 nan 0.000 0.511 31 P HA -0.063 nan 4.420 nan 0.000 0.222 31 P C -0.451 176.851 177.300 0.003 0.000 1.142 31 P CA 1.038 64.139 63.100 0.002 0.000 0.788 31 P CB -0.113 31.587 31.700 0.001 0.000 0.767 32 K N 0.149 120.552 120.400 0.005 0.000 2.278 32 K HA 0.348 4.668 4.320 -0.000 0.000 0.289 32 K C 0.962 177.569 176.600 0.012 0.000 1.080 32 K CA -0.443 55.847 56.287 0.005 0.000 0.934 32 K CB 0.454 32.954 32.500 0.001 0.000 1.093 32 K HN 0.014 nan 8.250 nan 0.000 0.459 33 A N 3.484 126.310 122.820 0.011 0.000 3.447 33 A HA 0.111 4.431 4.320 -0.000 0.000 0.142 33 A C 0.914 178.511 177.584 0.021 0.000 1.271 33 A CA 0.928 52.975 52.037 0.016 0.000 1.067 33 A CB -0.734 18.272 19.000 0.010 0.000 1.324 33 A HN 0.980 nan 8.150 nan 0.000 0.654 34 T N -2.782 111.783 114.554 0.018 0.000 0.560 34 T HA -0.258 4.092 4.350 -0.000 0.000 0.774 34 T C -0.240 174.478 174.700 0.030 0.000 0.992 34 T CA 1.746 63.858 62.100 0.020 0.000 4.074 34 T CB -1.513 67.365 68.868 0.016 0.000 2.302 34 T HN 2.058 nan 8.240 nan 0.000 0.398 35 K N -0.812 119.607 120.400 0.032 0.000 2.530 35 K HA 0.571 4.891 4.320 -0.000 0.000 0.338 35 K C -0.959 175.665 176.600 0.040 0.000 1.340 35 K CA -0.587 55.727 56.287 0.045 0.000 1.096 35 K CB 0.718 33.248 32.500 0.051 0.000 1.398 35 K HN 0.852 nan 8.250 nan 0.000 0.503 36 T N 1.223 115.800 114.554 0.038 0.000 4.645 36 T HA 0.138 4.488 4.350 -0.000 0.000 0.311 36 T C -0.135 174.582 174.700 0.028 0.000 0.904 36 T CA -0.408 61.712 62.100 0.033 0.000 0.907 36 T CB -0.012 68.869 68.868 0.022 0.000 0.959 36 T HN 0.622 nan 8.240 nan 0.000 0.417 37 E N 0.413 120.636 120.200 0.038 0.000 2.932 37 E HA 0.178 4.528 4.350 -0.000 0.000 0.275 37 E C 0.160 176.788 176.600 0.045 0.000 1.151 37 E CA -0.295 56.121 56.400 0.027 0.000 1.978 37 E CB 0.057 29.761 29.700 0.006 0.000 2.499 37 E HN 0.297 nan 8.360 nan 0.000 1.028 38 I N 3.161 123.767 120.570 0.060 0.000 2.755 38 I HA -0.002 4.168 4.170 -0.000 0.000 0.303 38 I C 0.662 176.878 176.117 0.166 0.000 1.168 38 I CA 1.356 62.713 61.300 0.095 0.000 1.588 38 I CB -0.589 37.492 38.000 0.135 0.000 1.509 38 I HN 0.313 nan 8.210 nan 0.000 0.734 39 K N 3.306 123.795 120.400 0.148 0.000 2.906 39 K HA -0.084 4.236 4.320 -0.000 0.000 0.253 39 K C 0.923 177.620 176.600 0.161 0.000 2.741 39 K CA 0.056 56.457 56.287 0.191 0.000 1.527 39 K CB -0.568 32.024 32.500 0.154 0.000 2.983 39 K HN 0.277 nan 8.250 nan 0.000 0.405 40 D N 1.528 122.010 120.400 0.137 0.000 2.384 40 D HA 0.064 4.704 4.640 -0.000 0.000 0.222 40 D C 1.237 177.637 176.300 0.167 0.000 0.976 40 D CA 1.057 55.149 54.000 0.153 0.000 0.915 40 D CB 0.270 41.174 40.800 0.173 0.000 0.896 40 D HN 0.425 nan 8.370 nan 0.000 0.523 41 A N -0.062 122.837 122.820 0.132 0.000 1.872 41 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 41 A C 1.434 179.128 177.584 0.184 0.000 1.187 41 A CA 0.596 52.712 52.037 0.133 0.000 0.614 41 A CB -0.234 18.761 19.000 -0.008 0.000 0.826 41 A HN 0.227 nan 8.150 nan 0.000 0.442 42 I N 0.593 121.241 120.570 0.131 0.000 2.664 42 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 42 I C -0.329 175.901 176.117 0.189 0.000 1.120 42 I CA 0.512 61.905 61.300 0.156 0.000 1.503 42 I CB -0.000 38.106 38.000 0.177 0.000 1.506 42 I HN 0.141 nan 8.210 nan 0.000 0.621 43 Q N 2.504 122.400 119.800 0.161 0.000 3.550 43 Q HA 0.466 4.806 4.340 -0.000 0.000 0.206 43 Q C -0.724 175.328 176.000 0.087 0.000 0.891 43 Q CA -0.153 55.728 55.803 0.130 0.000 0.737 43 Q CB 1.979 30.790 28.738 0.122 0.000 1.417 43 Q HN 0.441 nan 8.270 nan 0.000 0.460 44 Q N -0.098 119.756 119.800 0.089 0.000 2.694 44 Q HA 0.574 4.914 4.340 -0.000 0.000 0.353 44 Q C -1.462 174.577 176.000 0.066 0.000 0.704 44 Q CA -0.207 55.621 55.803 0.042 0.000 0.917 44 Q CB 0.685 29.424 28.738 0.002 0.000 1.208 44 Q HN 0.444 nan 8.270 nan 0.000 0.503 45 A N 1.190 124.030 122.820 0.032 0.000 2.898 45 A HA 0.394 4.714 4.320 -0.000 0.000 0.288 45 A C -0.395 177.285 177.584 0.159 0.000 1.771 45 A CA 0.826 52.895 52.037 0.055 0.000 1.383 45 A CB -1.298 17.708 19.000 0.010 0.000 1.028 45 A HN 0.548 nan 8.150 nan 0.000 0.595 46 F N 0.366 120.295 119.950 -0.034 0.000 3.250 46 F HA 0.285 4.812 4.527 -0.000 0.000 0.380 46 F C 1.178 176.977 175.800 -0.002 0.000 1.184 46 F CA 0.434 58.417 58.000 -0.028 0.000 0.890 46 F CB -0.254 38.723 39.000 -0.038 0.000 1.634 46 F HN 0.861 nan 8.300 nan 0.000 0.499 47 G N 2.451 111.254 108.800 0.005 0.000 2.258 47 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.274 47 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.274 47 G C -0.353 174.502 174.900 -0.074 0.000 1.021 47 G CA 0.633 45.699 45.100 -0.057 0.000 0.798 47 G HN 0.607 nan 8.290 nan 0.000 0.507 48 V N -0.207 119.704 119.914 -0.005 0.000 2.540 48 V HA 0.688 4.808 4.120 -0.000 0.000 0.302 48 V C 0.379 176.557 176.094 0.140 0.000 1.035 48 V CA -0.978 61.357 62.300 0.058 0.000 0.873 48 V CB 1.815 33.693 31.823 0.092 0.000 0.992 48 V HN 0.401 nan 8.190 nan 0.000 0.428 49 R N 2.617 123.199 120.500 0.137 0.000 2.562 49 R HA 0.834 5.174 4.340 -0.000 0.000 0.298 49 R C -1.067 175.340 176.300 0.178 0.000 0.961 49 R CA -0.742 55.442 56.100 0.141 0.000 0.881 49 R CB 2.369 32.724 30.300 0.091 0.000 1.159 49 R HN 0.658 nan 8.270 nan 0.000 0.450 50 V N 0.246 120.277 119.914 0.195 0.000 2.735 50 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 50 V C -0.585 175.599 176.094 0.149 0.000 1.061 50 V CA -0.876 61.553 62.300 0.215 0.000 0.913 50 V CB 1.725 33.767 31.823 0.364 0.000 1.005 50 V HN 0.758 nan 8.190 nan 0.000 0.428 51 I N 2.251 122.881 120.570 0.101 0.000 2.842 51 I HA 0.789 4.959 4.170 -0.000 0.000 0.296 51 I C 0.300 176.432 176.117 0.025 0.000 1.538 51 I CA 1.062 62.401 61.300 0.067 0.000 0.994 51 I CB 2.119 40.150 38.000 0.052 0.000 1.372 51 I HN 1.741 nan 8.210 nan 0.000 0.478 52 G N 4.963 113.774 108.800 0.018 0.000 2.165 52 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.226 52 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.226 52 G C 0.090 174.976 174.900 -0.024 0.000 1.035 52 G CA 0.058 45.153 45.100 -0.008 0.000 0.744 52 G HN 1.013 nan 8.290 nan 0.000 0.501 53 I N 0.285 120.857 120.570 0.002 0.000 3.205 53 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 53 I C 1.319 177.426 176.117 -0.016 0.000 1.266 53 I CA 1.753 63.050 61.300 -0.005 0.000 1.378 53 I CB 0.978 39.023 38.000 0.076 0.000 1.347 53 I HN 0.136 nan 8.210 nan 0.000 0.603 54 S N 1.499 117.185 115.700 -0.023 0.000 3.148 54 S HA 0.164 4.634 4.470 -0.000 0.000 0.246 54 S C -0.098 174.506 174.600 0.008 0.000 1.041 54 S CA 0.601 58.791 58.200 -0.016 0.000 0.813 54 S CB -0.143 63.034 63.200 -0.039 0.000 0.813 54 S HN 1.171 nan 8.310 nan 0.000 0.546 55 T N 0.481 115.049 114.554 0.023 0.000 0.547 55 T HA -0.221 4.129 4.350 -0.000 0.000 0.773 55 T C -0.248 174.457 174.700 0.008 0.000 0.992 55 T CA 0.980 63.099 62.100 0.032 0.000 4.073 55 T CB -1.265 67.627 68.868 0.040 0.000 2.301 55 T HN 0.409 nan 8.240 nan 0.000 0.397 56 M N 3.170 122.769 119.600 -0.001 0.000 2.630 56 M HA 0.434 4.914 4.480 -0.000 0.000 0.221 56 M C 1.055 177.341 176.300 -0.023 0.000 2.115 56 M CA 0.260 55.552 55.300 -0.014 0.000 1.630 56 M CB 0.690 33.277 32.600 -0.022 0.000 1.514 56 M HN 1.018 nan 8.290 nan 0.000 0.782 57 N N -1.796 116.880 118.700 -0.039 0.000 2.691 57 N HA 0.246 4.986 4.740 -0.000 0.000 0.263 57 N C -1.089 174.378 175.510 -0.072 0.000 1.559 57 N CA -0.493 52.529 53.050 -0.047 0.000 1.479 57 N CB 1.986 40.453 38.487 -0.033 0.000 1.936 57 N HN 0.299 nan 8.380 nan 0.000 1.158 58 V N 2.122 122.000 119.914 -0.060 0.000 3.346 58 V HA -0.108 4.012 4.120 -0.000 0.000 0.477 58 V C -2.173 173.881 176.094 -0.067 0.000 0.682 58 V CA 0.008 62.268 62.300 -0.067 0.000 2.016 58 V CB -0.838 30.928 31.823 -0.095 0.000 2.468 58 V HN 0.663 nan 8.190 nan 0.000 0.500 59 P HA 0.422 nan 4.420 nan 0.000 0.331 59 P C 0.824 178.104 177.300 -0.033 0.000 1.426 59 P CA 1.434 64.513 63.100 -0.034 0.000 0.880 59 P CB 0.980 32.669 31.700 -0.019 0.000 2.175 60 G N -2.104 106.687 108.800 -0.015 0.000 2.509 60 G HA2 0.186 4.146 3.960 -0.000 0.000 0.168 60 G HA3 0.186 4.146 3.960 -0.000 0.000 0.168 60 G C -0.355 174.548 174.900 0.006 0.000 1.415 60 G CA 0.084 45.181 45.100 -0.006 0.000 0.686 60 G HN 0.602 nan 8.290 nan 0.000 0.677 61 K N 0.015 120.425 120.400 0.017 0.000 6.399 61 K HA -0.134 4.186 4.320 -0.000 0.000 0.786 61 K C -0.980 175.638 176.600 0.029 0.000 1.948 61 K CA 0.192 56.496 56.287 0.029 0.000 1.668 61 K CB -0.397 32.119 32.500 0.026 0.000 2.091 61 K HN 0.374 nan 8.250 nan 0.000 0.304 62 R N 2.877 123.400 120.500 0.039 0.000 2.886 62 R HA 0.138 4.478 4.340 -0.000 0.000 0.306 62 R C -0.469 175.852 176.300 0.035 0.000 1.300 62 R CA -0.633 55.486 56.100 0.031 0.000 1.441 62 R CB 0.866 31.184 30.300 0.030 0.000 1.328 62 R HN 0.187 nan 8.270 nan 0.000 0.629 63 K N 1.786 122.203 120.400 0.029 0.000 2.110 63 K HA 0.143 4.463 4.320 -0.000 0.000 0.260 63 K C 0.117 176.681 176.600 -0.060 0.000 1.126 63 K CA 0.292 56.575 56.287 -0.006 0.000 1.005 63 K CB 0.155 32.633 32.500 -0.037 0.000 1.336 63 K HN 0.346 nan 8.250 nan 0.000 0.369 64 R N 1.380 121.856 120.500 -0.041 0.000 2.098 64 R HA 0.129 4.469 4.340 -0.000 0.000 0.203 64 R C 0.445 176.709 176.300 -0.060 0.000 1.166 64 R CA 0.121 56.195 56.100 -0.044 0.000 1.090 64 R CB 0.188 30.479 30.300 -0.016 0.000 0.992 64 R HN 0.239 nan 8.270 nan 0.000 0.477 65 V N 0.768 120.655 119.914 -0.044 0.000 3.139 65 V HA -0.035 4.085 4.120 -0.000 0.000 0.307 65 V C 1.853 177.897 176.094 -0.085 0.000 1.095 65 V CA 0.755 63.029 62.300 -0.043 0.000 1.160 65 V CB 1.030 32.846 31.823 -0.012 0.000 1.003 65 V HN 0.613 nan 8.190 nan 0.000 0.489 66 G N 2.596 111.356 108.800 -0.067 0.000 2.469 66 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 66 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 66 G C 1.485 176.322 174.900 -0.105 0.000 1.150 66 G CA 1.037 46.086 45.100 -0.085 0.000 0.763 66 G HN 0.759 nan 8.290 nan 0.000 0.561 67 R N -1.280 119.194 120.500 -0.043 0.000 2.190 67 R HA 0.283 4.623 4.340 -0.000 0.000 0.209 67 R C 1.232 177.545 176.300 0.021 0.000 1.100 67 R CA 1.411 57.527 56.100 0.026 0.000 0.887 67 R CB -0.326 30.018 30.300 0.073 0.000 0.767 67 R HN 0.314 nan 8.270 nan 0.000 0.466 68 F N -2.240 117.711 119.950 0.002 0.000 3.110 68 F HA 0.236 4.763 4.527 -0.000 0.000 0.415 68 F C -0.707 175.095 175.800 0.002 0.000 1.036 68 F CA -0.522 57.479 58.000 0.002 0.000 0.860 68 F CB 0.679 39.680 39.000 0.001 0.000 1.568 68 F HN -0.091 nan 8.300 nan 0.000 0.517 69 I N 2.559 123.233 120.570 0.174 0.000 2.691 69 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 69 I C 0.717 176.881 176.117 0.078 0.000 1.143 69 I CA 0.882 62.246 61.300 0.106 0.000 1.364 69 I CB -1.113 36.927 38.000 0.066 0.000 1.435 69 I HN 0.347 nan 8.210 nan 0.000 0.551 70 G N 5.021 113.872 108.800 0.084 0.000 2.249 70 G HA2 0.321 4.281 3.960 -0.000 0.000 0.252 70 G HA3 0.321 4.281 3.960 -0.000 0.000 0.252 70 G C -1.269 173.674 174.900 0.072 0.000 1.697 70 G CA -0.635 44.502 45.100 0.060 0.000 0.916 70 G HN 0.472 nan 8.290 nan 0.000 0.725 71 Q N -0.471 119.361 119.800 0.053 0.000 2.776 71 Q HA 0.627 4.967 4.340 -0.000 0.000 0.347 71 Q C 0.689 176.710 176.000 0.036 0.000 0.749 71 Q CA -0.818 55.016 55.803 0.052 0.000 0.866 71 Q CB 0.658 29.430 28.738 0.057 0.000 1.270 71 Q HN 0.722 nan 8.270 nan 0.000 0.512 72 R N 0.556 121.075 120.500 0.031 0.000 2.718 72 R HA -0.197 4.143 4.340 -0.000 0.000 0.292 72 R C 0.061 176.372 176.300 0.018 0.000 0.959 72 R CA 1.650 57.762 56.100 0.020 0.000 1.117 72 R CB -0.389 29.920 30.300 0.015 0.000 1.001 72 R HN 0.927 nan 8.270 nan 0.000 0.451 73 N N -1.618 117.088 118.700 0.010 0.000 1.844 73 N HA -0.088 4.652 4.740 -0.000 0.000 0.232 73 N C -0.676 174.832 175.510 -0.003 0.000 1.452 73 N CA 0.521 53.578 53.050 0.011 0.000 0.701 73 N CB 0.468 38.966 38.487 0.019 0.000 1.038 73 N HN 0.413 nan 8.380 nan 0.000 0.573 74 D N 0.721 121.114 120.400 -0.011 0.000 4.317 74 D HA -0.291 4.349 4.640 -0.000 0.000 0.206 74 D C 0.027 176.297 176.300 -0.050 0.000 0.647 74 D CA 2.344 56.329 54.000 -0.025 0.000 1.051 74 D CB -0.495 40.295 40.800 -0.017 0.000 0.501 74 D HN 0.483 nan 8.370 nan 0.000 0.419 75 R N -0.796 119.673 120.500 -0.052 0.000 3.286 75 R HA -0.105 4.235 4.340 -0.000 0.000 0.524 75 R C -0.091 176.127 176.300 -0.135 0.000 0.855 75 R CA 1.449 57.492 56.100 -0.094 0.000 1.580 75 R CB -0.150 30.070 30.300 -0.132 0.000 2.083 75 R HN 0.385 nan 8.270 nan 0.000 0.541 76 K N 1.598 121.894 120.400 -0.174 0.000 1.884 76 K HA 0.689 5.009 4.320 -0.000 0.000 0.250 76 K C -0.720 175.740 176.600 -0.234 0.000 1.009 76 K CA -0.354 55.840 56.287 -0.155 0.000 0.925 76 K CB 0.947 33.408 32.500 -0.064 0.000 1.839 76 K HN 0.750 nan 8.250 nan 0.000 0.735 77 K N -1.407 118.935 120.400 -0.098 0.000 2.870 77 K HA 0.604 4.924 4.320 -0.000 0.000 0.290 77 K C -1.814 174.834 176.600 0.079 0.000 1.070 77 K CA -0.970 55.306 56.287 -0.017 0.000 0.843 77 K CB 0.982 33.434 32.500 -0.080 0.000 1.475 77 K HN 0.461 nan 8.250 nan 0.000 0.359 78 A N 2.411 125.341 122.820 0.183 0.000 2.702 78 A HA 0.416 4.736 4.320 -0.000 0.000 0.305 78 A C 0.763 178.323 177.584 -0.041 0.000 1.213 78 A CA -0.836 51.288 52.037 0.145 0.000 0.745 78 A CB 0.050 19.252 19.000 0.336 0.000 1.161 78 A HN 0.645 nan 8.150 nan 0.000 0.445 79 I N 1.356 121.889 120.570 -0.062 0.000 2.151 79 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 79 I C 1.651 177.629 176.117 -0.232 0.000 1.080 79 I CA 2.152 63.384 61.300 -0.114 0.000 1.339 79 I CB -1.773 36.189 38.000 -0.063 0.000 1.039 79 I HN 0.642 nan 8.210 nan 0.000 0.409 80 V N -0.616 119.164 119.914 -0.222 0.000 0.691 80 V HA -0.415 3.705 4.120 -0.000 0.000 0.092 80 V C 1.214 177.214 176.094 -0.156 0.000 0.771 80 V CA 1.942 64.112 62.300 -0.216 0.000 3.097 80 V CB -1.198 30.411 31.823 -0.355 0.000 0.183 80 V HN 0.473 nan 8.190 nan 0.000 0.070 81 R N -1.610 118.791 120.500 -0.165 0.000 4.335 81 R HA 0.497 4.837 4.340 -0.000 0.000 0.050 81 R C -0.140 176.057 176.300 -0.172 0.000 0.766 81 R CA 0.457 56.468 56.100 -0.147 0.000 2.101 81 R CB -0.091 30.153 30.300 -0.093 0.000 1.383 81 R HN 1.666 nan 8.270 nan 0.000 0.441 82 L N 0.849 121.994 121.223 -0.130 0.000 2.975 82 L HA -0.139 4.201 4.340 -0.000 0.000 0.550 82 L C -0.619 176.189 176.870 -0.103 0.000 1.001 82 L CA 0.236 55.005 54.840 -0.119 0.000 1.291 82 L CB -0.234 41.700 42.059 -0.210 0.000 1.434 82 L HN 0.501 nan 8.230 nan 0.000 0.696 83 A N 4.423 127.205 122.820 -0.063 0.000 2.450 83 A HA 0.467 4.787 4.320 -0.000 0.000 0.281 83 A C 0.147 177.704 177.584 -0.045 0.000 1.372 83 A CA 0.179 52.185 52.037 -0.052 0.000 0.886 83 A CB 0.414 19.393 19.000 -0.034 0.000 1.462 83 A HN 0.807 nan 8.150 nan 0.000 0.514 84 E N -0.978 119.201 120.200 -0.035 0.000 2.328 84 E HA 0.377 4.727 4.350 -0.000 0.000 0.265 84 E C 0.687 177.277 176.600 -0.017 0.000 1.057 84 E CA 0.780 57.163 56.400 -0.027 0.000 0.916 84 E CB -0.108 29.578 29.700 -0.023 0.000 0.993 84 E HN 0.936 nan 8.360 nan 0.000 0.446 85 G N 3.880 112.672 108.800 -0.013 0.000 3.743 85 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 85 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 85 G C -0.280 174.622 174.900 0.004 0.000 0.914 85 G CA -0.427 44.671 45.100 -0.003 0.000 0.851 85 G HN 0.481 nan 8.290 nan 0.000 0.573 86 Q N 0.823 120.625 119.800 0.004 0.000 3.147 86 Q HA 0.586 4.926 4.340 -0.000 0.000 0.224 86 Q C 0.524 176.538 176.000 0.024 0.000 0.901 86 Q CA 0.241 56.055 55.803 0.019 0.000 0.729 86 Q CB 1.525 30.289 28.738 0.043 0.000 1.363 86 Q HN 0.159 nan 8.270 nan 0.000 0.467 87 S N 1.726 117.439 115.700 0.023 0.000 2.317 87 S HA 0.242 4.712 4.470 -0.000 0.000 0.212 87 S C 1.034 175.684 174.600 0.084 0.000 1.030 87 S CA 1.599 59.821 58.200 0.037 0.000 0.970 87 S CB 0.205 63.420 63.200 0.026 0.000 0.928 87 S HN 0.720 nan 8.310 nan 0.000 0.451 88 I N -1.599 119.013 120.570 0.069 0.000 3.527 88 I HA 0.197 4.367 4.170 -0.000 0.000 0.264 88 I C -0.389 175.741 176.117 0.023 0.000 1.042 88 I CA 0.764 62.115 61.300 0.084 0.000 1.433 88 I CB -0.517 37.562 38.000 0.131 0.000 2.059 88 I HN 0.356 nan 8.210 nan 0.000 0.354 89 E N 2.153 122.363 120.200 0.017 0.000 2.403 89 E HA -0.221 4.129 4.350 -0.000 0.000 0.241 89 E C 0.167 176.758 176.600 -0.016 0.000 1.201 89 E CA 0.588 56.984 56.400 -0.005 0.000 0.721 89 E CB -1.195 28.492 29.700 -0.023 0.000 1.245 89 E HN 1.354 nan 8.360 nan 0.000 0.392 90 A N -1.494 121.323 122.820 -0.005 0.000 2.435 90 A HA -0.070 4.250 4.320 -0.000 0.000 0.686 90 A C 0.081 177.650 177.584 -0.026 0.000 0.139 90 A CA 0.874 52.902 52.037 -0.015 0.000 0.032 90 A CB -0.592 18.399 19.000 -0.014 0.000 3.974 90 A HN 0.718 nan 8.150 nan 0.000 0.548 91 L N 0.084 121.297 121.223 -0.016 0.000 2.624 91 L HA 0.732 5.072 4.340 -0.000 0.000 0.165 91 L C 0.519 177.405 176.870 0.027 0.000 1.554 91 L CA 1.135 55.978 54.840 0.005 0.000 1.041 91 L CB -0.163 41.896 42.059 0.001 0.000 1.806 91 L HN 2.508 nan 8.230 nan 0.000 0.491 92 A N 0.092 122.929 122.820 0.029 0.000 3.124 92 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 92 A C -0.300 177.278 177.584 -0.011 0.000 1.199 92 A CA 0.414 52.458 52.037 0.012 0.000 0.845 92 A CB 0.055 19.076 19.000 0.035 0.000 1.381 92 A HN 0.995 nan 8.150 nan 0.000 0.537 93 G N 0.957 109.722 108.800 -0.057 0.000 2.802 93 G HA2 0.540 4.500 3.960 -0.000 0.000 0.273 93 G HA3 0.540 4.500 3.960 -0.000 0.000 0.273 93 G C -0.485 174.278 174.900 -0.228 0.000 3.313 93 G CA 0.551 45.591 45.100 -0.099 0.000 0.606 93 G HN 1.318 nan 8.290 nan 0.000 0.377 94 Q N 0.000 119.697 119.800 -0.172 0.000 2.315 94 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 94 Q CA 0.000 55.687 55.803 -0.193 0.000 1.022 94 Q CB 0.000 28.558 28.738 -0.300 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481