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 2h3m_1_A DATA FIRST_RESID 17 DATA SEQUENCE MIWEQHTVTL HRAPGFGFGI AISGGRDNPH FQSGETSIVI SDVLKGGPAE DATA SEQUENCE GQLQENDRVA MVNGVSMDNV EHAFAVQQLR KSGKNAKITI RRKK 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.257 176.300 -0.071 0.000 1.140 17 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 17 M CB 0.000 32.511 32.600 -0.148 0.000 1.302 18 I N 1.699 122.184 120.570 -0.141 0.000 2.607 18 I HA 0.712 4.885 4.170 0.005 0.000 0.290 18 I C -1.677 174.379 176.117 -0.102 0.000 1.129 18 I CA 0.228 61.507 61.300 -0.035 0.000 1.042 18 I CB 2.052 40.053 38.000 0.002 0.000 1.242 18 I HN 0.770 nan 8.210 nan 0.000 0.421 19 W N 3.667 124.958 121.300 -0.015 0.000 2.578 19 W HA 0.706 5.371 4.660 0.008 0.000 0.353 19 W C -0.131 176.382 176.519 -0.010 0.000 1.088 19 W CA -0.653 56.681 57.345 -0.019 0.000 1.235 19 W CB 0.697 30.137 29.460 -0.033 0.000 1.362 19 W HN 0.305 nan 8.180 nan 0.000 0.592 20 E N 1.542 121.882 120.200 0.235 0.000 2.224 20 E HA 0.200 4.553 4.350 0.005 0.000 0.265 20 E C -1.242 175.382 176.600 0.040 0.000 0.878 20 E CA -0.609 55.878 56.400 0.146 0.000 0.759 20 E CB 1.623 31.420 29.700 0.162 0.000 1.164 20 E HN 0.466 nan 8.360 nan 0.000 0.414 21 Q N 3.397 123.211 119.800 0.023 0.000 2.331 21 Q HA 0.318 4.661 4.340 0.005 0.000 0.267 21 Q C -1.632 174.342 176.000 -0.044 0.000 1.006 21 Q CA -0.665 55.079 55.803 -0.098 0.000 0.818 21 Q CB 1.318 30.031 28.738 -0.043 0.000 1.276 21 Q HN 0.740 nan 8.270 nan 0.000 0.450 22 H N -1.074 118.011 119.070 0.024 0.000 3.037 22 H HA 0.554 5.112 4.556 0.004 0.000 0.355 22 H C -1.108 174.223 175.328 0.005 0.000 1.263 22 H CA -0.932 55.124 56.048 0.014 0.000 1.129 22 H CB 1.024 30.797 29.762 0.018 0.000 1.861 22 H HN 0.433 nan 8.280 nan 0.000 0.546 23 T N 0.018 114.654 114.554 0.137 0.000 2.902 23 T HA 0.607 4.960 4.350 0.005 0.000 0.283 23 T C -0.002 174.748 174.700 0.083 0.000 1.009 23 T CA -0.581 61.559 62.100 0.066 0.000 1.051 23 T CB 1.359 70.243 68.868 0.027 0.000 0.999 23 T HN 0.952 nan 8.240 nan 0.000 0.474 24 V N -0.983 118.956 119.914 0.042 0.000 2.789 24 V HA 0.766 4.889 4.120 0.005 0.000 0.311 24 V C -0.453 175.619 176.094 -0.036 0.000 1.073 24 V CA -0.816 61.499 62.300 0.026 0.000 0.921 24 V CB 1.914 33.768 31.823 0.051 0.000 1.009 24 V HN 0.937 nan 8.190 nan 0.000 0.426 25 T N 6.287 120.805 114.554 -0.060 0.000 2.832 25 T HA 0.515 4.868 4.350 0.005 0.000 0.313 25 T C -0.062 174.479 174.700 -0.266 0.000 1.035 25 T CA -0.168 61.830 62.100 -0.170 0.000 0.950 25 T CB 0.198 68.967 68.868 -0.166 0.000 0.984 25 T HN 0.610 nan 8.240 nan 0.000 0.486 26 L N 4.651 125.763 121.223 -0.185 0.000 2.367 26 L HA 0.261 4.604 4.340 0.005 0.000 0.275 26 L C 0.620 177.512 176.870 0.036 0.000 1.129 26 L CA -0.466 54.365 54.840 -0.014 0.000 0.839 26 L CB 0.315 42.435 42.059 0.103 0.000 1.133 26 L HN 0.541 nan 8.230 nan 0.000 0.453 27 H N 4.383 123.603 119.070 0.250 0.000 2.640 27 H HA 0.198 4.757 4.556 0.005 0.000 0.297 27 H C 0.011 175.401 175.328 0.102 0.000 1.073 27 H CA -0.580 55.585 56.048 0.196 0.000 1.305 27 H CB 0.997 30.814 29.762 0.092 0.000 1.404 27 H HN 0.507 nan 8.280 nan 0.000 0.459 28 R N 2.223 122.733 120.500 0.017 0.000 2.585 28 R HA 0.213 4.556 4.340 0.005 0.000 0.275 28 R C -0.669 175.525 176.300 -0.176 0.000 1.018 28 R CA -0.112 55.671 56.100 -0.528 0.000 1.072 28 R CB 0.302 30.185 30.300 -0.695 0.000 0.953 28 R HN 0.709 nan 8.270 nan 0.000 0.419 29 A N 7.139 129.874 122.820 -0.142 0.000 2.360 29 A HA 0.408 4.731 4.320 0.005 0.000 0.309 29 A C -2.417 175.215 177.584 0.081 0.000 1.311 29 A CA -1.914 50.141 52.037 0.030 0.000 0.805 29 A CB 1.259 20.313 19.000 0.090 0.000 1.144 29 A HN 0.550 nan 8.150 nan 0.000 0.486 30 P HA 0.258 nan 4.420 nan 0.000 0.262 30 P C 1.198 178.450 177.300 -0.078 0.000 1.182 30 P CA 2.070 65.145 63.100 -0.040 0.000 0.761 30 P CB 0.777 32.457 31.700 -0.033 0.000 0.795 31 G N 1.518 110.181 108.800 -0.228 0.000 2.213 31 G HA2 -0.298 3.665 3.960 0.005 0.000 0.236 31 G HA3 -0.298 3.665 3.960 0.005 0.000 0.236 31 G C 0.464 174.857 174.900 -0.845 0.000 0.991 31 G CA -0.085 44.686 45.100 -0.549 0.000 0.629 31 G HN 0.478 nan 8.290 nan 0.000 0.517 32 F N 0.424 120.334 119.950 -0.066 0.000 2.880 32 F HA 0.473 5.003 4.527 0.005 0.000 0.346 32 F C 1.876 177.632 175.800 -0.072 0.000 1.054 32 F CA 0.738 58.706 58.000 -0.053 0.000 1.151 32 F CB 0.611 39.586 39.000 -0.042 0.000 1.066 32 F HN 0.898 nan 8.300 nan 0.000 0.566 33 G N 1.182 109.970 108.800 -0.020 0.000 2.552 33 G HA2 -0.342 3.621 3.960 0.005 0.000 0.265 33 G HA3 -0.342 3.621 3.960 0.005 0.000 0.265 33 G C 0.222 174.985 174.900 -0.228 0.000 1.234 33 G CA 0.259 45.275 45.100 -0.141 0.000 0.944 33 G HN 0.160 nan 8.290 nan 0.000 0.568 34 F N 2.379 122.365 119.950 0.060 0.000 2.765 34 F HA 0.407 4.936 4.527 0.004 0.000 0.302 34 F C 2.176 178.009 175.800 0.054 0.000 1.111 34 F CA 1.278 59.307 58.000 0.048 0.000 1.359 34 F CB 0.435 39.444 39.000 0.016 0.000 1.097 34 F HN 1.637 nan 8.300 nan 0.000 0.577 35 G N 1.845 110.756 108.800 0.185 0.000 2.147 35 G HA2 -0.293 3.670 3.960 0.005 0.000 0.244 35 G HA3 -0.293 3.670 3.960 0.005 0.000 0.244 35 G C 0.087 175.060 174.900 0.122 0.000 1.005 35 G CA 0.367 45.551 45.100 0.140 0.000 0.713 35 G HN 0.500 nan 8.290 nan 0.000 0.515 36 I N -3.209 117.440 120.570 0.132 0.000 2.828 36 I HA 0.936 5.109 4.170 0.005 0.000 0.302 36 I C -0.034 176.135 176.117 0.088 0.000 1.101 36 I CA -1.187 60.171 61.300 0.097 0.000 1.031 36 I CB 2.300 40.349 38.000 0.082 0.000 1.231 36 I HN 0.503 nan 8.210 nan 0.000 0.427 37 A N 5.416 128.279 122.820 0.072 0.000 2.356 37 A HA 0.946 5.269 4.320 0.005 0.000 0.323 37 A C -0.569 177.055 177.584 0.068 0.000 1.119 37 A CA -0.806 51.275 52.037 0.074 0.000 0.790 37 A CB 1.347 20.391 19.000 0.074 0.000 1.273 37 A HN 0.855 nan 8.150 nan 0.000 0.452 38 I N -0.763 119.865 120.570 0.097 0.000 2.647 38 I HA 0.735 4.908 4.170 0.005 0.000 0.295 38 I C -0.057 176.207 176.117 0.244 0.000 1.078 38 I CA -0.603 60.760 61.300 0.106 0.000 1.048 38 I CB 2.280 40.308 38.000 0.046 0.000 1.239 38 I HN 0.554 nan 8.210 nan 0.000 0.421 39 S N 2.964 118.755 115.700 0.152 0.000 2.795 39 S HA 1.028 5.501 4.470 0.005 0.000 0.308 39 S C 0.275 174.978 174.600 0.172 0.000 1.098 39 S CA -0.454 57.842 58.200 0.161 0.000 0.934 39 S CB 1.147 64.420 63.200 0.122 0.000 1.300 39 S HN 1.823 nan 8.310 nan 0.000 0.566 40 G N -1.325 107.549 108.800 0.123 0.000 2.685 40 G HA2 0.438 4.401 3.960 0.005 0.000 0.387 40 G HA3 0.438 4.401 3.960 0.005 0.000 0.387 40 G C 0.106 175.110 174.900 0.174 0.000 1.324 40 G CA -0.318 44.845 45.100 0.105 0.000 0.878 40 G HN 2.588 nan 8.290 nan 0.000 0.527 41 G N -1.699 107.179 108.800 0.131 0.000 2.525 41 G HA2 0.442 4.405 3.960 0.005 0.000 0.685 41 G HA3 0.442 4.405 3.960 0.005 0.000 0.685 41 G C 0.517 175.471 174.900 0.090 0.000 1.285 41 G CA 0.693 45.867 45.100 0.125 0.000 0.849 41 G HN 1.846 nan 8.290 nan 0.000 0.653 42 R N 0.234 120.773 120.500 0.065 0.000 2.190 42 R HA -0.268 4.075 4.340 0.005 0.000 0.255 42 R C 2.021 178.347 176.300 0.043 0.000 1.143 42 R CA 3.255 59.380 56.100 0.042 0.000 0.965 42 R CB -0.216 30.093 30.300 0.016 0.000 0.889 42 R HN 0.699 nan 8.270 nan 0.000 0.448 43 D N -2.212 118.220 120.400 0.052 0.000 2.363 43 D HA 0.006 4.649 4.640 0.005 0.000 0.214 43 D C -0.368 175.951 176.300 0.031 0.000 1.093 43 D CA 0.000 54.024 54.000 0.040 0.000 0.837 43 D CB 0.002 40.829 40.800 0.044 0.000 0.948 43 D HN 0.290 nan 8.370 nan 0.000 0.507 44 N N 0.559 119.280 118.700 0.036 0.000 2.679 44 N HA 0.159 4.902 4.740 0.005 0.000 0.240 44 N C -2.937 172.578 175.510 0.009 0.000 1.537 44 N CA -1.024 52.027 53.050 0.001 0.000 0.793 44 N CB 0.955 39.420 38.487 -0.037 0.000 1.391 44 N HN -0.210 nan 8.380 nan 0.000 0.524 45 P HA 0.031 nan 4.420 nan 0.000 0.267 45 P C 0.172 177.456 177.300 -0.027 0.000 1.209 45 P CA 0.235 63.358 63.100 0.039 0.000 0.763 45 P CB 1.110 32.851 31.700 0.068 0.000 0.816 46 H N 2.877 121.806 119.070 -0.235 0.000 2.502 46 H HA 0.136 4.694 4.556 0.003 0.000 0.283 46 H C -0.022 175.032 175.328 -0.456 0.000 1.015 46 H CA 0.703 56.480 56.048 -0.452 0.000 1.298 46 H CB -0.158 29.146 29.762 -0.763 0.000 1.411 46 H HN 0.286 nan 8.280 nan 0.000 0.556 47 F N 1.338 121.365 119.950 0.128 0.000 2.420 47 F HA 0.125 4.653 4.527 0.002 0.000 0.342 47 F C 1.371 177.194 175.800 0.038 0.000 1.113 47 F CA -0.955 57.103 58.000 0.096 0.000 1.059 47 F CB 1.546 40.623 39.000 0.128 0.000 1.128 47 F HN 0.129 nan 8.300 nan 0.000 0.475 48 Q N 1.107 121.034 119.800 0.211 0.000 2.173 48 Q HA -0.239 4.104 4.340 0.005 0.000 0.208 48 Q C 1.723 177.792 176.000 0.116 0.000 0.989 48 Q CA 2.362 58.235 55.803 0.116 0.000 0.872 48 Q CB -1.609 27.182 28.738 0.089 0.000 0.909 48 Q HN 0.730 nan 8.270 nan 0.000 0.420 49 S N -0.248 115.543 115.700 0.152 0.000 2.442 49 S HA 0.155 4.628 4.470 0.005 0.000 0.236 49 S C 1.560 176.225 174.600 0.109 0.000 1.007 49 S CA 1.080 59.343 58.200 0.106 0.000 0.965 49 S CB -0.478 62.768 63.200 0.076 0.000 0.773 49 S HN 0.918 nan 8.310 nan 0.000 0.504 50 G N 0.869 109.761 108.800 0.154 0.000 2.144 50 G HA2 -0.247 3.716 3.960 0.005 0.000 0.218 50 G HA3 -0.247 3.716 3.960 0.005 0.000 0.218 50 G C -0.244 174.749 174.900 0.155 0.000 0.988 50 G CA 0.084 45.260 45.100 0.126 0.000 0.659 50 G HN 0.726 nan 8.290 nan 0.000 0.522 51 E N 0.920 121.265 120.200 0.241 0.000 2.384 51 E HA 0.399 4.752 4.350 0.005 0.000 0.266 51 E C 1.644 178.427 176.600 0.305 0.000 1.012 51 E CA 0.480 57.035 56.400 0.259 0.000 0.901 51 E CB 0.394 30.250 29.700 0.260 0.000 0.967 51 E HN 0.369 nan 8.360 nan 0.000 0.435 52 T N 0.059 114.727 114.554 0.190 0.000 3.086 52 T HA 0.100 4.453 4.350 0.005 0.000 0.250 52 T C 0.445 175.235 174.700 0.149 0.000 1.074 52 T CA -0.432 61.755 62.100 0.145 0.000 0.988 52 T CB 0.185 69.103 68.868 0.084 0.000 0.988 52 T HN 0.214 nan 8.240 nan 0.000 0.530 53 S N 2.872 118.692 115.700 0.199 0.000 2.593 53 S HA 0.128 4.601 4.470 0.005 0.000 0.300 53 S C 0.632 175.320 174.600 0.146 0.000 1.267 53 S CA -0.349 57.953 58.200 0.170 0.000 1.065 53 S CB -0.088 63.252 63.200 0.233 0.000 0.807 53 S HN 0.366 nan 8.310 nan 0.000 0.499 54 I N 3.565 124.190 120.570 0.092 0.000 2.618 54 I HA 0.104 4.277 4.170 0.005 0.000 0.284 54 I C 0.226 176.372 176.117 0.048 0.000 1.146 54 I CA 0.263 61.604 61.300 0.068 0.000 1.425 54 I CB -0.212 37.815 38.000 0.044 0.000 1.383 54 I HN 0.266 nan 8.210 nan 0.000 0.562 55 V N 6.863 126.778 119.914 0.002 0.000 2.656 55 V HA 0.341 4.464 4.120 0.005 0.000 0.307 55 V C 0.249 176.311 176.094 -0.053 0.000 1.051 55 V CA -0.834 61.431 62.300 -0.058 0.000 0.893 55 V CB 2.523 34.169 31.823 -0.294 0.000 0.999 55 V HN 0.356 nan 8.190 nan 0.000 0.426 56 I N 4.366 124.921 120.570 -0.026 0.000 2.483 56 I HA 0.087 4.260 4.170 0.005 0.000 0.291 56 I C 1.473 177.572 176.117 -0.030 0.000 1.112 56 I CA 0.691 61.985 61.300 -0.009 0.000 1.350 56 I CB 0.673 38.682 38.000 0.014 0.000 1.419 56 I HN 0.847 nan 8.210 nan 0.000 0.523 57 S N 3.194 118.885 115.700 -0.014 0.000 2.492 57 S HA 0.138 4.611 4.470 0.005 0.000 0.218 57 S C 0.406 175.024 174.600 0.030 0.000 1.016 57 S CA -0.197 58.000 58.200 -0.005 0.000 0.916 57 S CB 0.500 63.716 63.200 0.027 0.000 0.791 57 S HN 0.673 nan 8.310 nan 0.000 0.513 58 D N -0.142 120.280 120.400 0.037 0.000 2.769 58 D HA 0.464 5.107 4.640 0.005 0.000 0.219 58 D C -1.874 174.455 176.300 0.049 0.000 1.245 58 D CA -0.412 53.614 54.000 0.044 0.000 0.801 58 D CB 2.332 43.161 40.800 0.049 0.000 1.598 58 D HN -0.036 nan 8.370 nan 0.000 0.485 59 V N 3.041 122.983 119.914 0.048 0.000 2.444 59 V HA 0.364 4.487 4.120 0.005 0.000 0.294 59 V C -0.001 176.123 176.094 0.049 0.000 1.022 59 V CA -0.892 61.439 62.300 0.052 0.000 0.850 59 V CB 1.440 33.291 31.823 0.047 0.000 0.992 59 V HN 0.548 nan 8.190 nan 0.000 0.426 60 L N 5.509 126.766 121.223 0.057 0.000 2.534 60 L HA 0.182 4.525 4.340 0.005 0.000 0.271 60 L C 0.756 177.644 176.870 0.030 0.000 1.178 60 L CA 0.464 55.336 54.840 0.054 0.000 0.907 60 L CB -0.005 42.101 42.059 0.077 0.000 1.164 60 L HN 0.559 nan 8.230 nan 0.000 0.482 61 K N 4.731 125.145 120.400 0.023 0.000 2.437 61 K HA 0.200 4.523 4.320 0.005 0.000 0.277 61 K C 1.146 177.735 176.600 -0.017 0.000 1.073 61 K CA 0.994 57.286 56.287 0.007 0.000 1.105 61 K CB -0.158 32.348 32.500 0.010 0.000 0.881 61 K HN 0.962 nan 8.250 nan 0.000 0.475 62 G N 2.373 111.158 108.800 -0.024 0.000 2.184 62 G HA2 -0.274 3.689 3.960 0.005 0.000 0.264 62 G HA3 -0.274 3.689 3.960 0.005 0.000 0.264 62 G C 0.564 175.413 174.900 -0.085 0.000 0.975 62 G CA 0.016 45.084 45.100 -0.054 0.000 0.642 62 G HN 0.860 nan 8.290 nan 0.000 0.536 63 G N 0.092 108.858 108.800 -0.057 0.000 2.611 63 G HA2 0.500 4.463 3.960 0.005 0.000 0.273 63 G HA3 0.500 4.463 3.960 0.005 0.000 0.273 63 G C -0.425 174.465 174.900 -0.017 0.000 1.305 63 G CA -0.039 45.025 45.100 -0.059 0.000 1.010 63 G HN 0.113 nan 8.290 nan 0.000 0.509 64 P HA -0.050 nan 4.420 nan 0.000 0.220 64 P C 1.236 178.598 177.300 0.103 0.000 1.144 64 P CA 1.901 65.046 63.100 0.074 0.000 0.800 64 P CB 0.265 32.033 31.700 0.114 0.000 0.772 65 A N -1.475 121.397 122.820 0.088 0.000 2.382 65 A HA 0.112 4.435 4.320 0.005 0.000 0.228 65 A C 0.851 178.469 177.584 0.058 0.000 1.217 65 A CA -0.104 51.982 52.037 0.082 0.000 0.923 65 A CB -0.549 18.504 19.000 0.089 0.000 0.979 65 A HN 0.054 nan 8.150 nan 0.000 0.515 66 E N 0.291 120.515 120.200 0.041 0.000 2.608 66 E HA 0.277 4.630 4.350 0.005 0.000 0.259 66 E C 1.160 177.776 176.600 0.027 0.000 0.951 66 E CA 1.297 57.713 56.400 0.027 0.000 0.945 66 E CB -0.252 29.453 29.700 0.008 0.000 0.916 66 E HN 0.992 nan 8.360 nan 0.000 0.477 67 G N 3.662 112.479 108.800 0.027 0.000 2.176 67 G HA2 -0.316 3.647 3.960 0.005 0.000 0.252 67 G HA3 -0.316 3.647 3.960 0.005 0.000 0.252 67 G C 0.525 175.442 174.900 0.028 0.000 1.024 67 G CA 0.669 45.782 45.100 0.023 0.000 0.755 67 G HN 0.586 nan 8.290 nan 0.000 0.507 68 Q N -1.860 117.965 119.800 0.043 0.000 2.398 68 Q HA 0.367 4.710 4.340 0.005 0.000 0.238 68 Q C 0.844 176.893 176.000 0.082 0.000 0.761 68 Q CA 0.183 56.019 55.803 0.054 0.000 0.960 68 Q CB 0.881 29.654 28.738 0.059 0.000 1.288 68 Q HN 0.498 nan 8.270 nan 0.000 0.503 69 L N 0.815 122.082 121.223 0.075 0.000 2.323 69 L HA 0.540 4.883 4.340 0.005 0.000 0.265 69 L C -0.899 176.010 176.870 0.066 0.000 1.012 69 L CA -0.740 54.148 54.840 0.080 0.000 0.820 69 L CB 2.177 44.274 42.059 0.064 0.000 1.334 69 L HN -0.055 nan 8.230 nan 0.000 0.427 70 Q N 0.001 119.840 119.800 0.065 0.000 2.451 70 Q HA 0.365 4.708 4.340 0.005 0.000 0.281 70 Q C -1.214 174.815 176.000 0.047 0.000 1.099 70 Q CA -0.772 55.064 55.803 0.054 0.000 0.806 70 Q CB 2.701 31.474 28.738 0.057 0.000 1.419 70 Q HN 0.391 nan 8.270 nan 0.000 0.427 71 E N 0.799 121.024 120.200 0.041 0.000 2.418 71 E HA -0.070 4.283 4.350 0.005 0.000 0.261 71 E C -0.183 176.440 176.600 0.039 0.000 1.070 71 E CA 0.230 56.651 56.400 0.034 0.000 0.931 71 E CB 0.237 29.960 29.700 0.038 0.000 0.954 71 E HN 0.590 nan 8.360 nan 0.000 0.439 72 N N 1.222 119.931 118.700 0.015 0.000 2.713 72 N HA -0.179 4.564 4.740 0.005 0.000 0.251 72 N C -1.272 174.293 175.510 0.092 0.000 1.117 72 N CA 0.965 54.041 53.050 0.043 0.000 0.770 72 N CB -0.651 37.903 38.487 0.111 0.000 1.137 72 N HN 0.385 nan 8.380 nan 0.000 0.566 73 D N -0.003 120.435 120.400 0.064 0.000 2.362 73 D HA 0.265 4.908 4.640 0.005 0.000 0.242 73 D C 0.527 176.877 176.300 0.084 0.000 1.132 73 D CA 0.328 54.374 54.000 0.076 0.000 0.907 73 D CB 0.569 41.399 40.800 0.050 0.000 1.195 73 D HN 0.164 nan 8.370 nan 0.000 0.429 74 R N 0.577 121.136 120.500 0.100 0.000 2.445 74 R HA 0.493 4.836 4.340 0.005 0.000 0.308 74 R C -1.015 175.301 176.300 0.026 0.000 0.961 74 R CA -0.864 55.292 56.100 0.094 0.000 0.862 74 R CB 1.643 32.025 30.300 0.137 0.000 1.144 74 R HN 0.135 nan 8.270 nan 0.000 0.447 75 V N 3.088 123.011 119.914 0.016 0.000 2.383 75 V HA 0.228 4.351 4.120 0.005 0.000 0.275 75 V C 0.753 176.835 176.094 -0.021 0.000 1.036 75 V CA 0.010 62.303 62.300 -0.012 0.000 0.889 75 V CB 1.130 32.945 31.823 -0.013 0.000 0.985 75 V HN 1.034 nan 8.190 nan 0.000 0.459 76 A N 4.852 127.647 122.820 -0.042 0.000 1.956 76 A HA 0.470 4.793 4.320 0.005 0.000 0.212 76 A C 0.664 178.228 177.584 -0.032 0.000 1.188 76 A CA 0.537 52.545 52.037 -0.049 0.000 0.675 76 A CB 0.200 19.156 19.000 -0.074 0.000 0.845 76 A HN 0.687 nan 8.150 nan 0.000 0.455 77 M N -0.760 118.819 119.600 -0.035 0.000 2.470 77 M HA 0.561 5.044 4.480 0.005 0.000 0.285 77 M C -2.326 173.944 176.300 -0.049 0.000 1.213 77 M CA -0.363 54.919 55.300 -0.031 0.000 0.901 77 M CB 2.559 35.138 32.600 -0.034 0.000 1.718 77 M HN -0.138 nan 8.290 nan 0.000 0.469 78 V N 4.912 124.793 119.914 -0.055 0.000 2.524 78 V HA 0.425 4.548 4.120 0.005 0.000 0.297 78 V C -0.570 175.465 176.094 -0.099 0.000 1.035 78 V CA -0.699 61.542 62.300 -0.099 0.000 0.867 78 V CB 1.706 33.453 31.823 -0.126 0.000 1.004 78 V HN 1.015 nan 8.190 nan 0.000 0.426 79 N N 4.075 122.711 118.700 -0.107 0.000 2.738 79 N HA -0.195 4.548 4.740 0.005 0.000 0.249 79 N C 1.177 176.653 175.510 -0.056 0.000 1.047 79 N CA 1.515 54.511 53.050 -0.091 0.000 0.707 79 N CB -0.901 37.523 38.487 -0.106 0.000 0.937 79 N HN 1.578 nan 8.380 nan 0.000 0.545 80 G N -2.504 106.270 108.800 -0.044 0.000 2.168 80 G HA2 -0.330 3.633 3.960 0.005 0.000 0.263 80 G HA3 -0.330 3.633 3.960 0.005 0.000 0.263 80 G C 0.040 174.934 174.900 -0.011 0.000 0.977 80 G CA 0.535 45.620 45.100 -0.025 0.000 0.659 80 G HN 0.539 nan 8.290 nan 0.000 0.533 81 V N 1.129 121.038 119.914 -0.008 0.000 2.384 81 V HA 0.643 4.766 4.120 0.005 0.000 0.287 81 V C 0.892 177.014 176.094 0.048 0.000 1.020 81 V CA -0.094 62.226 62.300 0.033 0.000 0.850 81 V CB 1.614 33.467 31.823 0.050 0.000 0.987 81 V HN 0.649 nan 8.190 nan 0.000 0.436 82 S N 6.254 121.984 115.700 0.050 0.000 2.525 82 S HA 0.153 4.626 4.470 0.005 0.000 0.285 82 S C 0.713 175.356 174.600 0.071 0.000 1.283 82 S CA -0.302 57.917 58.200 0.032 0.000 1.072 82 S CB 0.186 63.389 63.200 0.005 0.000 0.867 82 S HN 0.599 nan 8.310 nan 0.000 0.492 83 M N 3.244 122.873 119.600 0.049 0.000 2.637 83 M HA 0.191 4.674 4.480 0.005 0.000 0.286 83 M C 0.055 176.372 176.300 0.028 0.000 1.246 83 M CA -0.247 55.096 55.300 0.072 0.000 0.978 83 M CB -1.100 31.533 32.600 0.055 0.000 1.417 83 M HN 0.606 nan 8.290 nan 0.000 0.487 84 D N 2.565 122.963 120.400 -0.003 0.000 2.363 84 D HA -0.036 4.607 4.640 0.005 0.000 0.263 84 D C 0.707 176.988 176.300 -0.031 0.000 1.258 84 D CA 0.807 54.792 54.000 -0.024 0.000 0.907 84 D CB 0.140 40.916 40.800 -0.039 0.000 1.107 84 D HN 0.382 nan 8.370 nan 0.000 0.495 85 N N 2.829 121.521 118.700 -0.013 0.000 2.725 85 N HA -0.208 4.535 4.740 0.005 0.000 0.251 85 N C -0.404 175.081 175.510 -0.041 0.000 1.031 85 N CA 0.633 53.675 53.050 -0.015 0.000 0.720 85 N CB -0.679 37.794 38.487 -0.024 0.000 0.930 85 N HN 0.273 nan 8.380 nan 0.000 0.543 86 V N -1.846 118.053 119.914 -0.026 0.000 3.096 86 V HA 0.568 4.691 4.120 0.005 0.000 0.319 86 V C 0.636 176.740 176.094 0.018 0.000 1.082 86 V CA -0.912 61.349 62.300 -0.065 0.000 1.022 86 V CB 1.802 33.608 31.823 -0.029 0.000 1.103 86 V HN 0.085 nan 8.190 nan 0.000 0.455 87 E N 0.318 120.534 120.200 0.025 0.000 2.373 87 E HA 0.099 4.452 4.350 0.005 0.000 0.263 87 E C 0.585 177.279 176.600 0.157 0.000 1.073 87 E CA -0.084 56.371 56.400 0.092 0.000 0.894 87 E CB 1.032 30.780 29.700 0.079 0.000 1.008 87 E HN 0.960 nan 8.360 nan 0.000 0.420 88 H N 2.011 121.127 119.070 0.077 0.000 2.387 88 H HA -0.088 4.471 4.556 0.005 0.000 0.299 88 H C 1.766 177.143 175.328 0.082 0.000 1.090 88 H CA 2.204 58.296 56.048 0.072 0.000 1.332 88 H CB 0.111 29.900 29.762 0.045 0.000 1.386 88 H HN 0.594 nan 8.280 nan 0.000 0.516 89 A N -0.399 122.486 122.820 0.108 0.000 2.067 89 A HA -0.097 4.226 4.320 0.005 0.000 0.219 89 A C 2.153 179.755 177.584 0.030 0.000 1.158 89 A CA 1.119 53.191 52.037 0.059 0.000 0.661 89 A CB -1.021 18.044 19.000 0.109 0.000 0.801 89 A HN 0.598 nan 8.150 nan 0.000 0.452 90 F N 0.563 120.474 119.950 -0.064 0.000 2.234 90 F HA 0.115 4.645 4.527 0.004 0.000 0.296 90 F C 2.428 178.175 175.800 -0.088 0.000 1.089 90 F CA 0.886 58.851 58.000 -0.059 0.000 1.343 90 F CB -0.266 38.712 39.000 -0.037 0.000 1.040 90 F HN 0.238 nan 8.300 nan 0.000 0.498 91 A N -0.011 122.781 122.820 -0.047 0.000 1.855 91 A HA -0.111 4.212 4.320 0.005 0.000 0.215 91 A C 2.283 179.726 177.584 -0.234 0.000 1.191 91 A CA 1.953 53.901 52.037 -0.149 0.000 0.613 91 A CB -1.384 17.549 19.000 -0.111 0.000 0.829 91 A HN 0.223 nan 8.150 nan 0.000 0.442 92 V N 0.483 120.236 119.914 -0.267 0.000 2.252 92 V HA -0.391 3.732 4.120 0.005 0.000 0.249 92 V C 2.813 178.809 176.094 -0.163 0.000 1.056 92 V CA 2.650 64.831 62.300 -0.198 0.000 1.022 92 V CB -1.045 30.671 31.823 -0.178 0.000 0.641 92 V HN 0.829 nan 8.190 nan 0.000 0.445 93 Q N -0.211 119.472 119.800 -0.195 0.000 2.173 93 Q HA -0.282 4.061 4.340 0.005 0.000 0.208 93 Q C 2.155 178.006 176.000 -0.247 0.000 0.989 93 Q CA 2.202 57.879 55.803 -0.210 0.000 0.872 93 Q CB -0.291 28.285 28.738 -0.271 0.000 0.909 93 Q HN 0.629 nan 8.270 nan 0.000 0.420 94 Q N -0.352 119.251 119.800 -0.329 0.000 2.137 94 Q HA -0.014 4.329 4.340 0.005 0.000 0.198 94 Q C 2.252 178.134 176.000 -0.197 0.000 0.960 94 Q CA 0.988 56.615 55.803 -0.294 0.000 0.847 94 Q CB -0.100 28.435 28.738 -0.339 0.000 0.915 94 Q HN 0.467 nan 8.270 nan 0.000 0.448 95 L N 0.454 121.575 121.223 -0.171 0.000 2.005 95 L HA -0.191 4.152 4.340 0.005 0.000 0.207 95 L C 2.790 179.659 176.870 -0.002 0.000 1.072 95 L CA 1.415 56.177 54.840 -0.130 0.000 0.744 95 L CB -0.383 41.631 42.059 -0.075 0.000 0.895 95 L HN 0.175 nan 8.230 nan 0.000 0.433 96 R N 0.460 120.961 120.500 0.002 0.000 2.119 96 R HA -0.214 4.129 4.340 0.005 0.000 0.246 96 R C 1.963 178.284 176.300 0.036 0.000 1.146 96 R CA 1.695 57.816 56.100 0.036 0.000 0.962 96 R CB -0.113 30.184 30.300 -0.005 0.000 0.863 96 R HN 0.205 nan 8.270 nan 0.000 0.442 97 K N 0.786 121.175 120.400 -0.018 0.000 2.487 97 K HA 0.089 4.412 4.320 0.005 0.000 0.192 97 K C 0.253 176.853 176.600 -0.000 0.000 1.027 97 K CA 0.176 56.451 56.287 -0.020 0.000 1.054 97 K CB 0.432 32.895 32.500 -0.061 0.000 0.824 97 K HN 0.180 nan 8.250 nan 0.000 0.510 98 S N 0.275 115.985 115.700 0.017 0.000 2.587 98 S HA 0.148 4.621 4.470 0.005 0.000 0.260 98 S C 1.097 175.771 174.600 0.123 0.000 1.353 98 S CA -0.260 57.961 58.200 0.035 0.000 0.995 98 S CB 1.043 64.215 63.200 -0.046 0.000 0.912 98 S HN 0.386 nan 8.310 nan 0.000 0.568 99 G N 0.552 109.423 108.800 0.117 0.000 3.086 99 G HA2 0.178 4.141 3.960 0.005 0.000 0.159 99 G HA3 0.178 4.141 3.960 0.005 0.000 0.159 99 G C 0.421 175.434 174.900 0.188 0.000 1.654 99 G CA -0.386 44.785 45.100 0.118 0.000 1.078 99 G HN 0.594 nan 8.290 nan 0.000 0.558 100 K N 0.118 120.602 120.400 0.141 0.000 2.365 100 K HA 0.097 4.420 4.320 0.005 0.000 0.199 100 K C -0.060 176.698 176.600 0.263 0.000 1.045 100 K CA 0.626 57.001 56.287 0.146 0.000 0.962 100 K CB 0.075 32.641 32.500 0.110 0.000 0.759 100 K HN 0.092 nan 8.250 nan 0.000 0.469 101 N N -0.213 118.633 118.700 0.243 0.000 2.295 101 N HA 0.380 5.123 4.740 0.005 0.000 0.293 101 N C -1.786 173.712 175.510 -0.020 0.000 1.040 101 N CA -0.486 52.646 53.050 0.137 0.000 0.840 101 N CB 2.102 40.596 38.487 0.011 0.000 1.468 101 N HN 0.009 nan 8.380 nan 0.000 0.478 102 A N 2.047 124.705 122.820 -0.271 0.000 2.323 102 A HA 0.338 4.661 4.320 0.005 0.000 0.305 102 A C -0.079 177.303 177.584 -0.337 0.000 1.275 102 A CA -0.696 51.032 52.037 -0.514 0.000 0.804 102 A CB 0.394 18.665 19.000 -1.214 0.000 1.152 102 A HN 0.485 nan 8.150 nan 0.000 0.487 103 K N 3.062 123.333 120.400 -0.215 0.000 2.349 103 K HA 0.474 4.797 4.320 0.005 0.000 0.289 103 K C -1.266 175.253 176.600 -0.134 0.000 1.064 103 K CA 0.075 56.276 56.287 -0.145 0.000 0.947 103 K CB 0.192 32.636 32.500 -0.095 0.000 1.007 103 K HN 0.655 nan 8.250 nan 0.000 0.478 104 I N 3.493 123.997 120.570 -0.110 0.000 2.418 104 I HA 0.131 4.305 4.170 0.005 0.000 0.287 104 I C -0.430 175.655 176.117 -0.053 0.000 1.008 104 I CA -0.442 60.803 61.300 -0.092 0.000 1.104 104 I CB 2.278 40.216 38.000 -0.103 0.000 1.264 104 I HN 0.494 nan 8.210 nan 0.000 0.438 105 T N 7.195 121.716 114.554 -0.053 0.000 2.799 105 T HA 0.707 5.060 4.350 0.005 0.000 0.286 105 T C -0.208 174.450 174.700 -0.069 0.000 0.973 105 T CA -0.358 61.711 62.100 -0.052 0.000 1.035 105 T CB 0.871 69.709 68.868 -0.049 0.000 0.932 105 T HN 0.460 nan 8.240 nan 0.000 0.469 106 I N -0.165 120.340 120.570 -0.109 0.000 3.108 106 I HA 0.840 5.013 4.170 0.005 0.000 0.312 106 I C -0.644 175.376 176.117 -0.161 0.000 1.095 106 I CA -1.488 59.740 61.300 -0.120 0.000 1.000 106 I CB 2.120 40.059 38.000 -0.101 0.000 1.229 106 I HN 0.337 nan 8.210 nan 0.000 0.454 107 R N 1.884 122.340 120.500 -0.073 0.000 2.502 107 R HA 0.538 4.881 4.340 0.005 0.000 0.300 107 R C -1.092 175.298 176.300 0.150 0.000 0.984 107 R CA -0.748 55.357 56.100 0.008 0.000 0.882 107 R CB 2.068 32.358 30.300 -0.016 0.000 1.180 107 R HN 0.611 nan 8.270 nan 0.000 0.444 108 R N 2.243 122.831 120.500 0.147 0.000 2.343 108 R HA 0.204 4.547 4.340 0.005 0.000 0.320 108 R C 0.513 176.876 176.300 0.106 0.000 0.956 108 R CA -0.498 55.682 56.100 0.134 0.000 0.836 108 R CB 1.027 31.381 30.300 0.089 0.000 1.151 108 R HN 0.459 nan 8.270 nan 0.000 0.450 109 K N 2.393 122.781 120.400 -0.020 0.000 2.589 109 K HA -0.141 4.182 4.320 0.005 0.000 0.195 109 K C 0.244 176.693 176.600 -0.252 0.000 1.040 109 K CA 0.928 57.007 56.287 -0.347 0.000 0.950 109 K CB -0.012 32.265 32.500 -0.372 0.000 0.781 109 K HN 0.462 nan 8.250 nan 0.000 0.486 110 K N 0.000 120.341 120.400 -0.098 0.000 2.780 110 K HA 0.000 4.323 4.320 0.005 0.000 0.191 110 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 110 K CB 0.000 32.501 32.500 0.002 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543