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 2gu9_1_A DATA FIRST_RESID 2 DATA SEQUENCE QYATLELNNA FKVLFSLRQV QAAEMVIAPG DREGGPDNRH RGADQWLFVV DATA SEQUENCE DGAGEAIVDG HTQALQAGSL IAIERGQAHE IRNTGDTPLK TVNFYHPPAY DATA SEQUENCE DAQGEPLPAG E 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.749 176.000 -0.419 0.000 1.003 2 Q CA 0.000 55.508 55.803 -0.492 0.000 1.022 2 Q CB 0.000 28.138 28.738 -1.000 0.000 1.108 3 Y N 0.479 120.487 120.300 -0.486 0.000 2.544 3 Y HA 0.848 5.398 4.550 -0.000 0.000 0.342 3 Y C -1.974 173.939 175.900 0.022 0.000 1.062 3 Y CA -0.333 57.682 58.100 -0.140 0.000 1.023 3 Y CB 1.995 40.416 38.460 -0.065 0.000 1.308 3 Y HN 0.804 nan 8.280 nan 0.000 0.457 4 A N 2.365 124.697 122.820 -0.814 0.000 2.589 4 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 4 A C -1.543 175.627 177.584 -0.689 0.000 1.062 4 A CA -0.744 51.034 52.037 -0.432 0.000 0.686 4 A CB 1.414 20.449 19.000 0.058 0.000 1.282 4 A HN 0.621 nan 8.150 nan 0.000 0.404 5 T N 2.483 116.884 114.554 -0.254 0.000 2.770 5 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 5 T C -0.358 174.305 174.700 -0.061 0.000 0.997 5 T CA -0.105 61.936 62.100 -0.098 0.000 0.949 5 T CB -0.001 68.921 68.868 0.090 0.000 0.941 5 T HN 0.392 nan 8.240 nan 0.000 0.457 6 L N 3.817 124.997 121.223 -0.072 0.000 2.360 6 L HA 0.231 4.571 4.340 -0.000 0.000 0.276 6 L C 1.610 178.465 176.870 -0.025 0.000 1.121 6 L CA 0.355 55.160 54.840 -0.058 0.000 0.845 6 L CB 0.492 42.510 42.059 -0.069 0.000 1.143 6 L HN 0.577 nan 8.230 nan 0.000 0.452 7 E N 3.586 123.771 120.200 -0.025 0.000 2.447 7 E HA 0.138 4.488 4.350 -0.000 0.000 0.195 7 E C 0.688 177.280 176.600 -0.013 0.000 1.028 7 E CA -0.038 56.356 56.400 -0.011 0.000 0.876 7 E CB 0.177 29.872 29.700 -0.008 0.000 0.885 7 E HN 0.576 nan 8.360 nan 0.000 0.500 8 L N 1.970 123.178 121.223 -0.026 0.000 3.677 8 L HA -0.272 4.068 4.340 -0.000 0.000 0.464 8 L C -0.020 176.839 176.870 -0.019 0.000 1.278 8 L CA 0.622 55.447 54.840 -0.025 0.000 0.806 8 L CB -1.727 40.326 42.059 -0.011 0.000 1.610 8 L HN 0.253 nan 8.230 nan 0.000 0.867 9 N N -2.530 116.156 118.700 -0.023 0.000 2.184 9 N HA 0.123 4.863 4.740 -0.000 0.000 0.234 9 N C -0.039 175.460 175.510 -0.019 0.000 1.282 9 N CA -0.374 52.666 53.050 -0.016 0.000 0.877 9 N CB 0.402 38.883 38.487 -0.011 0.000 1.184 9 N HN 0.260 nan 8.380 nan 0.000 0.510 10 N N 0.405 119.087 118.700 -0.030 0.000 2.399 10 N HA 0.382 5.122 4.740 -0.000 0.000 0.295 10 N C 0.565 176.068 175.510 -0.010 0.000 1.048 10 N CA -0.095 52.938 53.050 -0.029 0.000 0.886 10 N CB 2.163 40.613 38.487 -0.061 0.000 1.185 10 N HN 0.163 nan 8.380 nan 0.000 0.487 11 A N 1.922 124.752 122.820 0.017 0.000 1.902 11 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 11 A C 0.277 177.945 177.584 0.141 0.000 1.181 11 A CA 1.448 53.517 52.037 0.054 0.000 0.623 11 A CB -0.153 18.873 19.000 0.044 0.000 0.818 11 A HN 0.617 nan 8.150 nan 0.000 0.443 12 F N -1.484 118.414 119.950 -0.088 0.000 2.881 12 F HA 0.456 4.983 4.527 -0.000 0.000 0.348 12 F C -0.835 174.887 175.800 -0.129 0.000 1.240 12 F CA -0.734 57.191 58.000 -0.126 0.000 1.130 12 F CB 1.140 40.031 39.000 -0.181 0.000 1.417 12 F HN -0.013 nan 8.300 nan 0.000 0.585 13 K N 6.391 126.444 120.400 -0.577 0.000 2.545 13 K HA 0.678 4.997 4.320 -0.000 0.000 0.252 13 K C -1.258 175.013 176.600 -0.549 0.000 0.948 13 K CA -0.576 55.462 56.287 -0.414 0.000 0.827 13 K CB 1.758 34.119 32.500 -0.231 0.000 1.128 13 K HN 0.462 nan 8.250 nan 0.000 0.429 14 V N 4.553 124.209 119.914 -0.431 0.000 0.000 14 V HA 0.555 4.674 4.120 -0.000 0.000 0.000 14 V C 0.772 176.737 176.094 -0.216 0.000 0.000 14 V CA 0.404 62.510 62.300 -0.323 0.000 0.000 14 V CB 0.378 32.119 31.823 -0.135 0.000 0.000 14 V HN 0.969 nan 8.190 nan 0.000 0.000 15 L N 0.068 nan 121.223 nan 0.000 0.000 15 L HA 0.777 5.117 4.340 -0.000 0.000 0.000 15 L C -1.126 175.720 176.870 -0.040 0.000 0.000 15 L CA -1.174 53.515 54.840 -0.252 0.000 0.000 15 L CB 1.295 43.004 42.059 -0.584 0.000 0.000 15 L HN 0.660 nan 8.230 nan 0.000 0.000 16 F N -1.628 118.302 119.950 -0.034 0.000 2.807 16 F HA 0.810 5.337 4.527 -0.000 0.000 0.316 16 F C -0.861 174.961 175.800 0.037 0.000 1.162 16 F CA -1.192 56.810 58.000 0.004 0.000 0.910 16 F CB 0.966 39.968 39.000 0.002 0.000 1.314 16 F HN 0.315 nan 8.300 nan 0.000 0.454 17 S N 1.068 116.964 115.700 0.326 0.000 2.600 17 S HA 0.866 5.336 4.470 -0.000 0.000 0.300 17 S C -1.886 172.859 174.600 0.243 0.000 1.087 17 S CA -0.664 57.677 58.200 0.235 0.000 0.965 17 S CB 1.993 65.292 63.200 0.165 0.000 1.089 17 S HN 0.837 nan 8.310 nan 0.000 0.496 18 L N 2.166 123.505 121.223 0.193 0.000 2.562 18 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 18 L C -0.419 176.512 176.870 0.102 0.000 0.949 18 L CA -0.011 54.913 54.840 0.139 0.000 0.879 18 L CB 1.050 43.195 42.059 0.144 0.000 1.278 18 L HN 0.748 nan 8.230 nan 0.000 0.404 19 R N 4.629 125.178 120.500 0.082 0.000 3.109 19 R HA -0.209 4.131 4.340 -0.000 0.000 0.241 19 R C -0.145 176.214 176.300 0.097 0.000 0.882 19 R CA 0.841 56.984 56.100 0.072 0.000 0.604 19 R CB -0.916 29.409 30.300 0.042 0.000 1.040 19 R HN 0.774 nan 8.270 nan 0.000 0.480 20 Q N -3.632 116.249 119.800 0.135 0.000 2.465 20 Q HA -0.173 4.167 4.340 -0.000 0.000 0.248 20 Q C -0.625 175.546 176.000 0.286 0.000 0.819 20 Q CA 1.602 57.531 55.803 0.210 0.000 1.219 20 Q CB -1.419 27.474 28.738 0.258 0.000 1.472 20 Q HN 0.404 nan 8.270 nan 0.000 0.630 21 V N 1.031 121.060 119.914 0.192 0.000 2.588 21 V HA 0.527 4.646 4.120 -0.000 0.000 0.304 21 V C 0.072 176.295 176.094 0.214 0.000 1.042 21 V CA -0.583 61.837 62.300 0.200 0.000 0.877 21 V CB 2.112 33.980 31.823 0.076 0.000 0.996 21 V HN 0.220 nan 8.190 nan 0.000 0.425 22 Q N 3.138 123.096 119.800 0.263 0.000 2.340 22 Q HA 0.804 5.144 4.340 -0.000 0.000 0.268 22 Q C -0.879 175.201 176.000 0.134 0.000 1.031 22 Q CA -0.578 55.348 55.803 0.205 0.000 0.804 22 Q CB 2.139 31.028 28.738 0.251 0.000 1.286 22 Q HN 0.913 nan 8.270 nan 0.000 0.448 23 A N 2.306 125.038 122.820 -0.146 0.000 2.312 23 A HA 0.948 5.268 4.320 -0.000 0.000 0.328 23 A C -1.144 176.195 177.584 -0.409 0.000 1.158 23 A CA -0.016 51.731 52.037 -0.482 0.000 0.821 23 A CB 1.470 20.020 19.000 -0.751 0.000 1.170 23 A HN 0.827 nan 8.150 nan 0.000 0.490 24 A N 1.128 123.683 122.820 -0.442 0.000 2.574 24 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 24 A C -0.741 176.574 177.584 -0.449 0.000 1.062 24 A CA -0.447 51.314 52.037 -0.460 0.000 0.686 24 A CB 1.033 19.740 19.000 -0.487 0.000 1.285 24 A HN 0.922 nan 8.150 nan 0.000 0.403 25 E N 1.708 121.635 120.200 -0.455 0.000 2.216 25 E HA 0.655 5.005 4.350 -0.000 0.000 0.279 25 E C -0.905 175.537 176.600 -0.263 0.000 0.997 25 E CA -0.445 55.779 56.400 -0.293 0.000 0.817 25 E CB 0.977 30.541 29.700 -0.227 0.000 1.096 25 E HN 0.677 nan 8.360 nan 0.000 0.393 26 M N 4.918 124.465 119.600 -0.088 0.000 2.224 26 M HA 0.314 4.794 4.480 -0.000 0.000 0.281 26 M C -2.173 174.148 176.300 0.035 0.000 1.025 26 M CA -0.716 54.615 55.300 0.052 0.000 0.954 26 M CB 1.786 34.522 32.600 0.227 0.000 1.639 26 M HN 0.335 nan 8.290 nan 0.000 0.461 27 V N 6.462 126.396 119.914 0.033 0.000 2.444 27 V HA 0.525 4.645 4.120 -0.000 0.000 0.294 27 V C -0.421 175.687 176.094 0.023 0.000 1.022 27 V CA -0.500 61.809 62.300 0.015 0.000 0.850 27 V CB 1.779 33.602 31.823 -0.000 0.000 0.992 27 V HN 0.768 nan 8.190 nan 0.000 0.426 28 I N 4.304 124.884 120.570 0.016 0.000 2.339 28 I HA 0.627 4.796 4.170 -0.000 0.000 0.290 28 I C 0.771 176.890 176.117 0.002 0.000 0.994 28 I CA -0.437 60.870 61.300 0.012 0.000 1.191 28 I CB 1.666 39.673 38.000 0.012 0.000 1.343 28 I HN 0.676 nan 8.210 nan 0.000 0.458 29 A N 8.178 130.999 122.820 0.001 0.000 2.406 29 A HA 0.444 4.763 4.320 -0.000 0.000 0.243 29 A C -2.390 175.192 177.584 -0.004 0.000 1.082 29 A CA -1.145 50.890 52.037 -0.002 0.000 0.786 29 A CB -0.441 18.557 19.000 -0.003 0.000 1.029 29 A HN 0.439 nan 8.150 nan 0.000 0.495 30 P HA 0.202 nan 4.420 nan 0.000 0.262 30 P C 0.996 178.293 177.300 -0.006 0.000 1.182 30 P CA 2.101 65.198 63.100 -0.006 0.000 0.761 30 P CB 0.494 32.191 31.700 -0.005 0.000 0.795 31 G N 1.853 110.650 108.800 -0.006 0.000 2.205 31 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.261 31 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.261 31 G C 0.122 175.017 174.900 -0.008 0.000 0.980 31 G CA -0.066 45.030 45.100 -0.006 0.000 0.632 31 G HN 0.484 nan 8.290 nan 0.000 0.533 32 D N 0.304 120.700 120.400 -0.008 0.000 2.432 32 D HA 0.730 5.369 4.640 -0.000 0.000 0.258 32 D C 0.996 177.290 176.300 -0.010 0.000 1.146 32 D CA -0.111 53.883 54.000 -0.010 0.000 1.015 32 D CB 0.692 41.486 40.800 -0.009 0.000 1.107 32 D HN 0.722 nan 8.370 nan 0.000 0.529 33 R N -0.558 119.932 120.500 -0.015 0.000 2.739 33 R HA 0.652 4.992 4.340 -0.000 0.000 0.271 33 R C -1.065 175.217 176.300 -0.030 0.000 1.010 33 R CA -0.985 55.104 56.100 -0.018 0.000 0.897 33 R CB 1.932 32.220 30.300 -0.020 0.000 1.236 33 R HN 0.120 nan 8.270 nan 0.000 0.466 34 E N 1.032 121.213 120.200 -0.033 0.000 2.263 34 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 34 E C -0.856 175.698 176.600 -0.077 0.000 0.884 34 E CA -0.700 55.662 56.400 -0.064 0.000 0.766 34 E CB 2.353 32.022 29.700 -0.052 0.000 1.196 34 E HN 0.838 nan 8.360 nan 0.000 0.416 35 G N 1.797 110.528 108.800 -0.115 0.000 2.327 35 G HA2 0.471 4.430 3.960 -0.000 0.000 0.302 35 G HA3 0.471 4.430 3.960 -0.000 0.000 0.302 35 G C 0.425 175.210 174.900 -0.192 0.000 1.113 35 G CA -0.149 44.857 45.100 -0.156 0.000 0.921 35 G HN 0.378 nan 8.290 nan 0.000 0.425 36 G N 2.666 111.276 108.800 -0.316 0.000 2.553 36 G HA2 0.584 4.543 3.960 -0.000 0.000 0.278 36 G HA3 0.584 4.543 3.960 -0.000 0.000 0.278 36 G C -2.016 172.767 174.900 -0.196 0.000 1.349 36 G CA -1.012 43.983 45.100 -0.174 0.000 1.037 36 G HN 0.566 nan 8.290 nan 0.000 0.508 37 P HA 0.119 nan 4.420 nan 0.000 0.265 37 P C -0.942 176.391 177.300 0.055 0.000 1.193 37 P CA 0.175 63.286 63.100 0.017 0.000 0.765 37 P CB 1.441 33.162 31.700 0.035 0.000 0.823 38 D N 2.217 122.631 120.400 0.024 0.000 2.723 38 D HA 0.099 4.739 4.640 -0.000 0.000 0.205 38 D C 0.818 177.137 176.300 0.032 0.000 1.295 38 D CA -0.280 53.743 54.000 0.038 0.000 1.112 38 D CB -0.422 40.380 40.800 0.003 0.000 1.193 38 D HN 0.325 nan 8.370 nan 0.000 0.610 39 N N -0.801 117.904 118.700 0.009 0.000 2.203 39 N HA 0.120 4.860 4.740 -0.000 0.000 0.207 39 N C 1.038 176.517 175.510 -0.052 0.000 1.130 39 N CA -0.235 52.808 53.050 -0.011 0.000 0.861 39 N CB 1.000 39.482 38.487 -0.008 0.000 1.005 39 N HN 0.169 nan 8.380 nan 0.000 0.507 40 R N 0.109 120.564 120.500 -0.076 0.000 2.100 40 R HA 0.091 4.430 4.340 -0.000 0.000 0.220 40 R C 0.304 176.373 176.300 -0.385 0.000 1.091 40 R CA 1.051 57.021 56.100 -0.217 0.000 0.986 40 R CB 0.041 30.195 30.300 -0.243 0.000 0.888 40 R HN 0.358 nan 8.270 nan 0.000 0.444 41 H N -1.038 117.995 119.070 -0.062 0.000 3.424 41 H HA 0.301 4.856 4.556 -0.001 0.000 0.249 41 H C -0.324 174.955 175.328 -0.083 0.000 1.664 41 H CA -0.923 55.079 56.048 -0.077 0.000 1.629 41 H CB 0.466 30.162 29.762 -0.109 0.000 1.444 41 H HN -0.215 nan 8.280 nan 0.000 0.927 42 R N 0.753 121.281 120.500 0.046 0.000 2.484 42 R HA 0.126 4.465 4.340 -0.000 0.000 0.293 42 R C -0.095 176.185 176.300 -0.033 0.000 1.023 42 R CA 0.016 56.104 56.100 -0.020 0.000 1.037 42 R CB -0.148 30.122 30.300 -0.050 0.000 0.951 42 R HN 0.798 nan 8.270 nan 0.000 0.418 43 G N 1.929 110.720 108.800 -0.015 0.000 2.442 43 G HA2 0.467 4.427 3.960 -0.000 0.000 0.249 43 G HA3 0.467 4.427 3.960 -0.000 0.000 0.249 43 G C -1.053 173.853 174.900 0.010 0.000 1.263 43 G CA 0.032 45.134 45.100 0.002 0.000 0.846 43 G HN 0.784 nan 8.290 nan 0.000 0.555 44 A N 2.221 125.075 122.820 0.056 0.000 2.594 44 A HA 0.563 4.883 4.320 -0.000 0.000 0.296 44 A C -0.997 176.693 177.584 0.177 0.000 1.061 44 A CA -0.821 51.282 52.037 0.109 0.000 0.689 44 A CB 1.310 20.398 19.000 0.145 0.000 1.280 44 A HN 0.564 nan 8.150 nan 0.000 0.406 45 D N 1.284 121.794 120.400 0.184 0.000 2.341 45 D HA 0.364 5.004 4.640 -0.000 0.000 0.245 45 D C -0.058 176.384 176.300 0.237 0.000 1.106 45 D CA 0.499 54.590 54.000 0.152 0.000 0.905 45 D CB 1.233 42.147 40.800 0.189 0.000 1.202 45 D HN 0.572 nan 8.370 nan 0.000 0.426 46 Q N 1.550 121.393 119.800 0.071 0.000 2.325 46 Q HA 0.331 4.671 4.340 -0.000 0.000 0.270 46 Q C -1.663 174.304 176.000 -0.054 0.000 1.020 46 Q CA -0.861 54.968 55.803 0.044 0.000 0.785 46 Q CB 0.974 29.802 28.738 0.150 0.000 1.259 46 Q HN 0.383 nan 8.270 nan 0.000 0.452 47 W N 4.723 125.992 121.300 -0.051 0.000 2.376 47 W HA 0.540 5.200 4.660 -0.000 0.000 0.312 47 W C -0.833 175.730 176.519 0.074 0.000 1.060 47 W CA -0.482 56.891 57.345 0.047 0.000 1.221 47 W CB 1.125 30.649 29.460 0.107 0.000 1.281 47 W HN 0.510 nan 8.180 nan 0.000 0.456 48 L N 5.167 126.552 121.223 0.270 0.000 2.381 48 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 48 L C -1.571 175.468 176.870 0.282 0.000 0.988 48 L CA -0.923 54.049 54.840 0.219 0.000 0.824 48 L CB 1.090 43.215 42.059 0.111 0.000 1.263 48 L HN 0.327 nan 8.230 nan 0.000 0.410 49 F N 5.606 125.647 119.950 0.151 0.000 2.444 49 F HA 0.597 5.124 4.527 -0.000 0.000 0.342 49 F C -0.936 174.910 175.800 0.077 0.000 1.121 49 F CA -0.695 57.380 58.000 0.125 0.000 0.997 49 F CB 1.625 40.719 39.000 0.158 0.000 1.130 49 F HN 0.110 nan 8.300 nan 0.000 0.454 50 V N 7.910 127.373 119.914 -0.751 0.000 2.385 50 V HA 0.128 4.248 4.120 -0.000 0.000 0.269 50 V C 0.642 176.239 176.094 -0.828 0.000 1.043 50 V CA -0.234 61.720 62.300 -0.577 0.000 0.906 50 V CB 0.825 32.449 31.823 -0.331 0.000 0.995 50 V HN 0.866 nan 8.190 nan 0.000 0.467 51 V N 3.063 122.737 119.914 -0.399 0.000 2.500 51 V HA 0.096 4.216 4.120 -0.000 0.000 0.243 51 V C 0.541 176.563 176.094 -0.119 0.000 1.039 51 V CA 1.238 63.426 62.300 -0.186 0.000 1.053 51 V CB -0.217 31.611 31.823 0.008 0.000 0.695 51 V HN 0.938 nan 8.190 nan 0.000 0.463 52 D N -1.709 118.630 120.400 -0.102 0.000 2.602 52 D HA 0.522 5.162 4.640 -0.000 0.000 0.236 52 D C -0.083 176.179 176.300 -0.063 0.000 1.209 52 D CA 0.606 54.568 54.000 -0.064 0.000 0.831 52 D CB 2.585 43.367 40.800 -0.031 0.000 1.478 52 D HN 0.370 nan 8.370 nan 0.000 0.438 53 G N -0.234 108.537 108.800 -0.047 0.000 2.710 53 G HA2 0.433 4.393 3.960 -0.000 0.000 0.668 53 G HA3 0.433 4.393 3.960 -0.000 0.000 0.668 53 G C -1.265 173.609 174.900 -0.043 0.000 1.320 53 G CA -0.320 44.757 45.100 -0.039 0.000 0.860 53 G HN 0.876 nan 8.290 nan 0.000 0.538 54 A N -0.846 121.955 122.820 -0.032 0.000 2.498 54 A HA 1.235 5.555 4.320 -0.000 0.000 0.298 54 A C 0.565 178.136 177.584 -0.022 0.000 1.075 54 A CA 0.738 52.758 52.037 -0.029 0.000 0.714 54 A CB 1.577 20.564 19.000 -0.021 0.000 1.299 54 A HN 2.824 nan 8.150 nan 0.000 0.407 55 G N -0.053 108.735 108.800 -0.020 0.000 2.450 55 G HA2 0.618 4.578 3.960 -0.000 0.000 0.273 55 G HA3 0.618 4.578 3.960 -0.000 0.000 0.273 55 G C -1.392 173.501 174.900 -0.011 0.000 1.221 55 G CA 0.148 45.239 45.100 -0.014 0.000 0.900 55 G HN 1.404 nan 8.290 nan 0.000 0.483 56 E N -1.435 118.760 120.200 -0.008 0.000 2.390 56 E HA 0.636 4.986 4.350 -0.000 0.000 0.280 56 E C -0.896 175.701 176.600 -0.004 0.000 0.992 56 E CA -0.918 55.477 56.400 -0.008 0.000 0.790 56 E CB 1.764 31.459 29.700 -0.008 0.000 1.248 56 E HN 1.247 nan 8.360 nan 0.000 0.447 57 A N 2.064 124.877 122.820 -0.011 0.000 2.292 57 A HA 0.621 4.941 4.320 -0.000 0.000 0.319 57 A C -0.904 176.655 177.584 -0.042 0.000 1.206 57 A CA -0.713 51.319 52.037 -0.009 0.000 0.835 57 A CB 0.203 19.190 19.000 -0.022 0.000 1.164 57 A HN 0.433 nan 8.150 nan 0.000 0.505 58 I N 2.625 123.177 120.570 -0.029 0.000 2.354 58 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 58 I C -0.219 175.846 176.117 -0.086 0.000 1.007 58 I CA -0.379 60.878 61.300 -0.070 0.000 1.167 58 I CB 1.650 39.630 38.000 -0.034 0.000 1.320 58 I HN 0.298 nan 8.210 nan 0.000 0.458 59 V N 6.958 126.710 119.914 -0.269 0.000 2.376 59 V HA 0.538 4.658 4.120 -0.000 0.000 0.287 59 V C -0.296 175.604 176.094 -0.323 0.000 1.015 59 V CA -0.027 62.119 62.300 -0.257 0.000 0.834 59 V CB 0.643 32.282 31.823 -0.308 0.000 1.001 59 V HN 0.888 nan 8.190 nan 0.000 0.428 60 D N 4.924 125.284 120.400 -0.068 0.000 4.100 60 D HA -0.206 4.434 4.640 -0.000 0.000 0.138 60 D C 1.167 177.485 176.300 0.030 0.000 0.819 60 D CA 1.960 55.974 54.000 0.023 0.000 1.117 60 D CB -1.249 39.628 40.800 0.128 0.000 0.537 60 D HN 0.954 nan 8.370 nan 0.000 0.539 61 G N 0.725 109.617 108.800 0.153 0.000 3.434 61 G HA2 0.293 4.252 3.960 -0.000 0.000 0.258 61 G HA3 0.293 4.252 3.960 -0.000 0.000 0.258 61 G C 0.069 175.087 174.900 0.197 0.000 1.128 61 G CA 0.418 45.602 45.100 0.140 0.000 0.792 61 G HN 0.702 nan 8.290 nan 0.000 0.539 62 H N -1.474 117.599 119.070 0.005 0.000 2.949 62 H HA 0.727 5.282 4.556 -0.000 0.000 0.356 62 H C -0.873 174.457 175.328 0.004 0.000 1.212 62 H CA -0.483 55.566 56.048 0.002 0.000 1.136 62 H CB 0.985 30.745 29.762 -0.004 0.000 1.869 62 H HN 0.044 nan 8.280 nan 0.000 0.556 63 T N -1.237 113.339 114.554 0.037 0.000 2.916 63 T HA 0.487 4.837 4.350 -0.000 0.000 0.292 63 T C -0.578 174.131 174.700 0.016 0.000 1.055 63 T CA -0.941 61.145 62.100 -0.022 0.000 1.009 63 T CB 2.688 71.554 68.868 -0.004 0.000 1.118 63 T HN 0.596 nan 8.240 nan 0.000 0.497 64 Q N 0.998 120.794 119.800 -0.007 0.000 2.275 64 Q HA 0.655 4.994 4.340 -0.000 0.000 0.266 64 Q C -0.746 175.253 176.000 -0.002 0.000 1.002 64 Q CA -0.433 55.374 55.803 0.007 0.000 0.761 64 Q CB 1.545 30.284 28.738 0.001 0.000 1.255 64 Q HN 1.164 nan 8.270 nan 0.000 0.446 65 A N 4.640 127.461 122.820 0.003 0.000 2.498 65 A HA 0.551 4.870 4.320 -0.000 0.000 0.239 65 A C -0.760 176.820 177.584 -0.007 0.000 1.068 65 A CA 0.021 52.056 52.037 -0.003 0.000 0.766 65 A CB 0.169 19.169 19.000 -0.000 0.000 1.003 65 A HN 0.757 nan 8.150 nan 0.000 0.497 66 L N 2.053 123.267 121.223 -0.014 0.000 2.365 66 L HA 0.588 4.927 4.340 -0.000 0.000 0.273 66 L C 0.174 177.023 176.870 -0.035 0.000 1.000 66 L CA -0.593 54.232 54.840 -0.026 0.000 0.819 66 L CB 1.884 43.926 42.059 -0.029 0.000 1.284 66 L HN 1.034 nan 8.230 nan 0.000 0.418 67 Q N 2.014 121.784 119.800 -0.049 0.000 2.615 67 Q HA 0.770 5.110 4.340 -0.000 0.000 0.298 67 Q C -1.007 174.936 176.000 -0.095 0.000 1.023 67 Q CA -1.094 54.676 55.803 -0.054 0.000 0.768 67 Q CB 2.061 30.780 28.738 -0.032 0.000 1.500 67 Q HN 0.598 nan 8.270 nan 0.000 0.441 68 A N 0.005 122.770 122.820 -0.091 0.000 2.548 68 A HA 0.444 4.764 4.320 -0.000 0.000 0.247 68 A C 1.186 178.696 177.584 -0.125 0.000 1.067 68 A CA 1.065 53.023 52.037 -0.132 0.000 0.757 68 A CB -1.157 17.800 19.000 -0.073 0.000 0.996 68 A HN 1.628 nan 8.150 nan 0.000 0.504 69 G N 1.825 110.470 108.800 -0.257 0.000 2.194 69 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 69 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 69 G C 0.524 175.418 174.900 -0.010 0.000 0.987 69 G CA 0.239 45.301 45.100 -0.063 0.000 0.635 69 G HN 1.176 nan 8.290 nan 0.000 0.520 70 S N 0.161 115.784 115.700 -0.129 0.000 2.549 70 S HA 0.534 5.003 4.470 -0.000 0.000 0.283 70 S C -0.145 174.491 174.600 0.060 0.000 1.320 70 S CA 0.291 58.476 58.200 -0.024 0.000 1.058 70 S CB 1.618 64.788 63.200 -0.051 0.000 0.882 70 S HN 1.042 nan 8.310 nan 0.000 0.498 71 L N 5.015 126.338 121.223 0.166 0.000 2.376 71 L HA 0.732 5.071 4.340 -0.000 0.000 0.275 71 L C -1.004 175.950 176.870 0.139 0.000 0.987 71 L CA -0.295 54.699 54.840 0.256 0.000 0.828 71 L CB 1.250 43.507 42.059 0.331 0.000 1.249 71 L HN 0.717 nan 8.230 nan 0.000 0.409 72 I N 4.085 124.719 120.570 0.106 0.000 2.647 72 I HA 0.852 5.021 4.170 -0.000 0.000 0.295 72 I C -1.084 174.958 176.117 -0.124 0.000 1.078 72 I CA -0.560 60.732 61.300 -0.014 0.000 1.048 72 I CB 2.043 40.026 38.000 -0.029 0.000 1.239 72 I HN 0.816 nan 8.210 nan 0.000 0.421 73 A N 8.366 130.984 122.820 -0.336 0.000 2.310 73 A HA 0.693 5.013 4.320 -0.000 0.000 0.304 73 A C -1.021 176.269 177.584 -0.490 0.000 1.231 73 A CA -0.430 51.174 52.037 -0.722 0.000 0.799 73 A CB 0.530 18.689 19.000 -1.401 0.000 1.162 73 A HN 0.619 nan 8.150 nan 0.000 0.486 74 I N 2.270 122.588 120.570 -0.421 0.000 2.328 74 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 74 I C 0.555 176.504 176.117 -0.279 0.000 1.012 74 I CA -0.306 60.783 61.300 -0.352 0.000 1.195 74 I CB 1.490 39.182 38.000 -0.513 0.000 1.350 74 I HN 0.793 nan 8.210 nan 0.000 0.464 75 E N 6.908 126.989 120.200 -0.198 0.000 2.415 75 E HA 0.057 4.407 4.350 -0.000 0.000 0.262 75 E C 0.188 176.760 176.600 -0.047 0.000 1.038 75 E CA -0.573 55.764 56.400 -0.106 0.000 0.921 75 E CB 0.773 30.431 29.700 -0.070 0.000 0.950 75 E HN 0.508 nan 8.360 nan 0.000 0.438 76 R N 2.280 122.781 120.500 0.002 0.000 2.756 76 R HA 0.125 4.465 4.340 -0.000 0.000 0.264 76 R C 0.726 177.045 176.300 0.033 0.000 1.026 76 R CA 0.388 56.511 56.100 0.038 0.000 1.121 76 R CB 0.041 30.359 30.300 0.031 0.000 0.999 76 R HN 0.739 nan 8.270 nan 0.000 0.449 77 G N 0.580 109.411 108.800 0.051 0.000 2.141 77 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 77 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 77 G C -0.399 174.534 174.900 0.056 0.000 0.982 77 G CA 0.313 45.438 45.100 0.041 0.000 0.662 77 G HN 0.655 nan 8.290 nan 0.000 0.527 78 Q N -0.167 119.691 119.800 0.095 0.000 2.330 78 Q HA 0.690 5.029 4.340 -0.000 0.000 0.269 78 Q C 0.173 176.297 176.000 0.206 0.000 1.022 78 Q CA -0.217 55.655 55.803 0.115 0.000 0.796 78 Q CB 2.119 30.899 28.738 0.071 0.000 1.271 78 Q HN 0.738 nan 8.270 nan 0.000 0.450 79 A N 2.855 125.745 122.820 0.117 0.000 2.488 79 A HA 0.438 4.758 4.320 -0.000 0.000 0.249 79 A C -0.622 177.037 177.584 0.125 0.000 1.083 79 A CA 0.352 52.431 52.037 0.070 0.000 0.768 79 A CB -0.347 18.668 19.000 0.025 0.000 1.017 79 A HN 0.886 nan 8.150 nan 0.000 0.496 80 H N -0.625 118.440 119.070 -0.009 0.000 3.003 80 H HA 0.753 5.308 4.556 -0.000 0.000 0.327 80 H C -1.001 174.321 175.328 -0.010 0.000 1.353 80 H CA -0.393 55.640 56.048 -0.025 0.000 1.142 80 H CB 0.923 30.666 29.762 -0.032 0.000 1.864 80 H HN 0.667 nan 8.280 nan 0.000 0.529 81 E N 1.544 121.765 120.200 0.035 0.000 2.430 81 E HA 0.489 4.839 4.350 -0.000 0.000 0.279 81 E C -1.521 175.117 176.600 0.063 0.000 1.003 81 E CA -1.179 55.215 56.400 -0.010 0.000 0.801 81 E CB 2.267 31.943 29.700 -0.040 0.000 1.313 81 E HN 0.437 nan 8.360 nan 0.000 0.459 82 I N 1.840 122.438 120.570 0.048 0.000 2.433 82 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 82 I C -0.191 175.936 176.117 0.017 0.000 1.001 82 I CA -0.657 60.670 61.300 0.047 0.000 1.119 82 I CB 1.233 39.274 38.000 0.067 0.000 1.289 82 I HN 0.693 nan 8.210 nan 0.000 0.438 83 R N 3.466 123.971 120.500 0.009 0.000 2.686 83 R HA 0.481 4.821 4.340 -0.000 0.000 0.283 83 R C -0.952 175.347 176.300 -0.002 0.000 0.978 83 R CA -0.771 55.329 56.100 0.000 0.000 0.897 83 R CB 1.809 32.106 30.300 -0.004 0.000 1.192 83 R HN 0.611 nan 8.270 nan 0.000 0.457 84 N N 1.580 120.277 118.700 -0.004 0.000 2.469 84 N HA 0.030 4.770 4.740 -0.000 0.000 0.239 84 N C -0.080 175.426 175.510 -0.007 0.000 1.053 84 N CA -0.402 52.645 53.050 -0.006 0.000 0.937 84 N CB 1.001 39.484 38.487 -0.006 0.000 1.163 84 N HN 0.783 nan 8.380 nan 0.000 0.509 85 T N -0.062 114.488 114.554 -0.007 0.000 3.145 85 T HA 0.269 4.619 4.350 -0.000 0.000 0.255 85 T C 0.892 175.587 174.700 -0.007 0.000 1.039 85 T CA -0.649 61.447 62.100 -0.007 0.000 0.928 85 T CB 0.448 69.312 68.868 -0.006 0.000 1.029 85 T HN 0.354 nan 8.240 nan 0.000 0.554 86 G N -0.015 108.780 108.800 -0.008 0.000 2.642 86 G HA2 0.479 4.439 3.960 -0.000 0.000 0.291 86 G HA3 0.479 4.439 3.960 -0.000 0.000 0.291 86 G C -0.364 174.531 174.900 -0.007 0.000 1.345 86 G CA -0.609 44.486 45.100 -0.008 0.000 1.043 86 G HN 0.203 nan 8.290 nan 0.000 0.528 87 D N -0.260 120.136 120.400 -0.007 0.000 2.440 87 D HA 0.147 4.787 4.640 -0.000 0.000 0.216 87 D C 0.699 176.996 176.300 -0.006 0.000 1.150 87 D CA 0.329 54.325 54.000 -0.006 0.000 0.832 87 D CB 0.772 41.569 40.800 -0.005 0.000 0.992 87 D HN 0.437 nan 8.370 nan 0.000 0.502 88 T N -2.401 112.148 114.554 -0.008 0.000 2.901 88 T HA 0.539 4.889 4.350 -0.000 0.000 0.293 88 T C -3.044 171.651 174.700 -0.009 0.000 1.084 88 T CA -2.319 59.777 62.100 -0.008 0.000 1.008 88 T CB 2.270 71.133 68.868 -0.009 0.000 1.170 88 T HN -0.361 nan 8.240 nan 0.000 0.509 89 P HA 0.207 nan 4.420 nan 0.000 0.265 89 P C -0.899 176.392 177.300 -0.014 0.000 1.193 89 P CA -0.474 62.620 63.100 -0.009 0.000 0.765 89 P CB 0.229 31.924 31.700 -0.008 0.000 0.823 90 L N 4.643 125.858 121.223 -0.013 0.000 2.288 90 L HA 0.265 4.605 4.340 -0.000 0.000 0.283 90 L C -0.239 176.620 176.870 -0.019 0.000 1.072 90 L CA -0.043 54.785 54.840 -0.020 0.000 0.862 90 L CB -0.321 41.729 42.059 -0.015 0.000 1.245 90 L HN 0.166 nan 8.230 nan 0.000 0.432 91 K N 3.565 123.947 120.400 -0.029 0.000 2.248 91 K HA 0.584 4.904 4.320 -0.000 0.000 0.281 91 K C -0.125 176.453 176.600 -0.037 0.000 1.054 91 K CA -0.347 55.925 56.287 -0.025 0.000 0.903 91 K CB 1.037 33.525 32.500 -0.021 0.000 1.077 91 K HN 0.703 nan 8.250 nan 0.000 0.474 92 T N -1.442 113.102 114.554 -0.017 0.000 2.896 92 T HA 0.490 4.840 4.350 -0.000 0.000 0.297 92 T C -1.088 173.615 174.700 0.005 0.000 1.108 92 T CA -0.879 61.218 62.100 -0.005 0.000 1.004 92 T CB 1.703 70.577 68.868 0.010 0.000 1.159 92 T HN 0.259 nan 8.240 nan 0.000 0.499 93 V N 2.067 122.013 119.914 0.054 0.000 2.604 93 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 93 V C -1.226 174.809 176.094 -0.099 0.000 1.043 93 V CA -0.768 61.499 62.300 -0.055 0.000 0.888 93 V CB 1.557 33.392 31.823 0.021 0.000 0.995 93 V HN 1.017 nan 8.190 nan 0.000 0.429 94 N N 5.220 123.704 118.700 -0.360 0.000 2.240 94 N HA 0.593 5.333 4.740 -0.000 0.000 0.302 94 N C -1.807 173.235 175.510 -0.780 0.000 1.106 94 N CA -0.222 52.609 53.050 -0.366 0.000 0.778 94 N CB 2.399 40.760 38.487 -0.210 0.000 1.431 94 N HN 0.503 nan 8.380 nan 0.000 0.479 95 F N 1.304 121.113 119.950 -0.235 0.000 2.518 95 F HA 0.427 4.954 4.527 -0.000 0.000 0.323 95 F C -0.709 174.988 175.800 -0.172 0.000 1.129 95 F CA -0.703 57.209 58.000 -0.147 0.000 0.920 95 F CB 1.074 40.000 39.000 -0.124 0.000 1.160 95 F HN 0.324 nan 8.300 nan 0.000 0.440 96 Y N 1.907 122.425 120.300 0.363 0.000 2.364 96 Y HA 0.431 4.980 4.550 -0.001 0.000 0.340 96 Y C -0.244 175.874 175.900 0.363 0.000 0.975 96 Y CA -0.840 57.473 58.100 0.356 0.000 1.089 96 Y CB 1.553 40.181 38.460 0.281 0.000 1.192 96 Y HN 0.579 nan 8.280 nan 0.000 0.454 97 H N 5.076 124.370 119.070 0.374 0.000 3.013 97 H HA 0.318 4.874 4.556 -0.000 0.000 0.326 97 H C -3.010 172.444 175.328 0.209 0.000 0.973 97 H CA -2.447 53.758 56.048 0.261 0.000 1.369 97 H CB 2.384 32.299 29.762 0.256 0.000 1.598 97 H HN 0.447 nan 8.280 nan 0.000 0.518 98 P HA 0.221 nan 4.420 nan 0.000 0.289 98 P C -2.842 174.568 177.300 0.184 0.000 1.299 98 P CA -1.841 61.321 63.100 0.104 0.000 0.766 98 P CB 0.237 31.941 31.700 0.006 0.000 1.226 99 P HA 0.001 nan 4.420 nan 0.000 0.264 99 P C 0.062 177.373 177.300 0.018 0.000 1.183 99 P CA 0.773 63.960 63.100 0.146 0.000 0.763 99 P CB -0.056 31.716 31.700 0.119 0.000 0.807 100 A N 2.311 125.059 122.820 -0.120 0.000 2.324 100 A HA 0.241 4.561 4.320 -0.000 0.000 0.220 100 A C -0.284 176.838 177.584 -0.770 0.000 1.209 100 A CA 0.719 52.463 52.037 -0.487 0.000 0.918 100 A CB -0.107 18.439 19.000 -0.758 0.000 0.959 100 A HN 0.514 nan 8.150 nan 0.000 0.507 101 Y N -0.102 120.128 120.300 -0.117 0.000 2.605 101 Y HA 0.478 5.028 4.550 -0.001 0.000 0.343 101 Y C -0.298 175.588 175.900 -0.023 0.000 1.036 101 Y CA -1.715 56.338 58.100 -0.078 0.000 1.065 101 Y CB 1.058 39.496 38.460 -0.037 0.000 1.288 101 Y HN 0.271 nan 8.280 nan 0.000 0.481 102 D N -0.058 120.439 120.400 0.160 0.000 2.451 102 D HA 0.397 5.037 4.640 -0.000 0.000 0.259 102 D C 0.972 177.332 176.300 0.099 0.000 1.201 102 D CA -0.251 53.807 54.000 0.097 0.000 1.028 102 D CB 0.673 41.511 40.800 0.063 0.000 1.095 102 D HN 0.615 nan 8.370 nan 0.000 0.539 103 A N -0.611 122.248 122.820 0.066 0.000 2.076 103 A HA -0.210 4.109 4.320 -0.000 0.000 0.220 103 A C 1.812 179.416 177.584 0.033 0.000 1.160 103 A CA 1.433 53.498 52.037 0.046 0.000 0.653 103 A CB -0.689 18.335 19.000 0.040 0.000 0.801 103 A HN 0.466 nan 8.150 nan 0.000 0.455 104 Q N -1.733 118.092 119.800 0.042 0.000 2.360 104 Q HA 0.330 4.670 4.340 -0.000 0.000 0.202 104 Q C 1.151 177.182 176.000 0.051 0.000 0.915 104 Q CA 0.784 56.607 55.803 0.033 0.000 0.943 104 Q CB 0.225 28.979 28.738 0.027 0.000 1.064 104 Q HN 0.923 nan 8.270 nan 0.000 0.511 105 G N 0.307 109.159 108.800 0.088 0.000 2.141 105 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.231 105 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.231 105 G C -0.109 174.838 174.900 0.077 0.000 0.984 105 G CA 0.180 45.355 45.100 0.125 0.000 0.660 105 G HN 0.284 nan 8.290 nan 0.000 0.525 106 E N 1.131 121.393 120.200 0.104 0.000 2.266 106 E HA 0.604 4.954 4.350 -0.000 0.000 0.277 106 E C -2.219 174.447 176.600 0.110 0.000 1.018 106 E CA -2.191 54.243 56.400 0.057 0.000 0.840 106 E CB 1.091 30.796 29.700 0.009 0.000 1.082 106 E HN 0.150 nan 8.360 nan 0.000 0.395 107 P HA 0.009 nan 4.420 nan 0.000 0.266 107 P C -0.682 176.515 177.300 -0.171 0.000 1.195 107 P CA 0.238 63.174 63.100 -0.274 0.000 0.768 107 P CB 0.415 31.695 31.700 -0.700 0.000 0.838 108 L N 4.837 125.965 121.223 -0.158 0.000 2.436 108 L HA 0.324 4.664 4.340 -0.000 0.000 0.265 108 L C -1.645 175.234 176.870 0.014 0.000 1.168 108 L CA -1.988 52.821 54.840 -0.051 0.000 0.815 108 L CB 0.173 42.197 42.059 -0.058 0.000 1.109 108 L HN 0.267 nan 8.230 nan 0.000 0.462 109 P HA 0.062 nan 4.420 nan 0.000 0.272 109 P C -0.895 176.421 177.300 0.028 0.000 1.230 109 P CA -0.459 62.680 63.100 0.065 0.000 0.788 109 P CB 0.747 32.470 31.700 0.039 0.000 0.949 110 A N 1.408 124.230 122.820 0.004 0.000 2.511 110 A HA 0.447 4.767 4.320 -0.000 0.000 0.242 110 A C 1.251 178.827 177.584 -0.014 0.000 1.069 110 A CA 0.592 52.617 52.037 -0.019 0.000 0.763 110 A CB -1.391 17.577 19.000 -0.054 0.000 1.001 110 A HN 0.925 nan 8.150 nan 0.000 0.498 111 G N 1.653 110.445 108.800 -0.012 0.000 2.325 111 G HA2 0.056 4.016 3.960 -0.000 0.000 0.248 111 G HA3 0.056 4.016 3.960 -0.000 0.000 0.248 111 G C -0.103 174.795 174.900 -0.003 0.000 1.108 111 G CA 0.270 45.365 45.100 -0.008 0.000 0.881 111 G HN 1.563 nan 8.290 nan 0.000 0.494 112 E N 0.000 120.198 120.200 -0.003 0.000 2.725 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 112 E CA 0.000 56.401 56.400 0.001 0.000 0.976 112 E CB 0.000 29.704 29.700 0.006 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440