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 2qba_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 0.618 120.828 120.200 0.017 0.000 2.075 2 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 2 E C 0.140 176.756 176.600 0.026 0.000 0.969 2 E CA 1.062 57.476 56.400 0.024 0.000 0.815 2 E CB 0.197 29.913 29.700 0.026 0.000 0.776 2 E HN 0.892 nan 8.360 nan 0.000 0.457 3 T N 1.832 116.401 114.554 0.024 0.000 1.015 3 T HA -0.172 4.178 4.350 -0.000 0.000 0.718 3 T C 0.012 174.728 174.700 0.027 0.000 0.983 3 T CA 0.303 62.418 62.100 0.025 0.000 3.802 3 T CB -1.272 67.611 68.868 0.024 0.000 2.145 3 T HN 0.207 nan 8.240 nan 0.000 0.371 4 I N 2.478 123.064 120.570 0.026 0.000 3.205 4 I HA 1.031 5.201 4.170 -0.000 0.000 0.310 4 I C -0.037 176.085 176.117 0.009 0.000 1.089 4 I CA -0.750 60.564 61.300 0.023 0.000 1.023 4 I CB 2.092 40.113 38.000 0.035 0.000 1.269 4 I HN 0.988 nan 8.210 nan 0.000 0.512 5 A N 1.760 124.577 122.820 -0.005 0.000 2.562 5 A HA 0.636 4.956 4.320 -0.000 0.000 0.305 5 A C -1.042 176.520 177.584 -0.036 0.000 1.059 5 A CA -0.841 51.186 52.037 -0.017 0.000 0.835 5 A CB 0.932 19.926 19.000 -0.011 0.000 1.299 5 A HN 0.927 nan 8.150 nan 0.000 0.392 6 K N 1.554 121.930 120.400 -0.040 0.000 2.399 6 K HA 0.725 5.045 4.320 -0.000 0.000 0.260 6 K C -1.506 175.111 176.600 0.028 0.000 1.049 6 K CA -0.732 55.528 56.287 -0.045 0.000 0.890 6 K CB 1.589 34.021 32.500 -0.114 0.000 1.430 6 K HN 0.773 nan 8.250 nan 0.000 0.459 7 H N 0.808 119.838 119.070 -0.066 0.000 2.658 7 H HA 0.454 5.010 4.556 -0.000 0.000 0.337 7 H C -1.097 174.246 175.328 0.024 0.000 1.009 7 H CA -0.634 55.403 56.048 -0.018 0.000 1.231 7 H CB 1.113 30.866 29.762 -0.014 0.000 1.508 7 H HN 0.530 nan 8.280 nan 0.000 0.517 8 R N 3.121 123.911 120.500 0.484 0.000 2.474 8 R HA 0.254 4.594 4.340 -0.000 0.000 0.295 8 R C -0.188 176.280 176.300 0.280 0.000 0.980 8 R CA -0.715 55.578 56.100 0.321 0.000 0.934 8 R CB 0.790 31.136 30.300 0.077 0.000 1.101 8 R HN 0.817 nan 8.270 nan 0.000 0.469 9 H N -0.968 118.181 119.070 0.131 0.000 2.826 9 H HA -0.157 4.399 4.556 -0.000 0.000 0.306 9 H C -0.528 174.713 175.328 -0.145 0.000 1.235 9 H CA 0.427 56.428 56.048 -0.077 0.000 1.150 9 H CB -1.491 28.302 29.762 0.052 0.000 1.409 9 H HN 0.789 nan 8.280 nan 0.000 0.420 10 A N 1.759 124.386 122.820 -0.322 0.000 2.522 10 A HA 0.197 4.517 4.320 -0.000 0.000 0.256 10 A C 1.136 178.606 177.584 -0.191 0.000 1.086 10 A CA -0.285 51.459 52.037 -0.490 0.000 0.763 10 A CB 0.329 18.970 19.000 -0.597 0.000 1.024 10 A HN 0.280 nan 8.150 nan 0.000 0.502 11 R N 2.956 123.401 120.500 -0.092 0.000 4.113 11 R HA 0.105 4.445 4.340 -0.000 0.000 0.179 11 R C 0.497 176.766 176.300 -0.051 0.000 1.781 11 R CA 0.685 56.760 56.100 -0.042 0.000 1.402 11 R CB -0.779 29.520 30.300 -0.001 0.000 1.375 11 R HN 0.781 nan 8.270 nan 0.000 0.786 12 S N -1.158 114.498 115.700 -0.073 0.000 4.238 12 S HA 0.235 4.705 4.470 -0.000 0.000 0.167 12 S C 0.658 175.225 174.600 -0.055 0.000 0.921 12 S CA 0.751 58.915 58.200 -0.059 0.000 1.128 12 S CB 0.272 63.430 63.200 -0.070 0.000 1.636 12 S HN 0.551 nan 8.310 nan 0.000 0.753 13 S N 0.125 115.783 115.700 -0.069 0.000 7.248 13 S HA 0.601 5.071 4.470 -0.000 0.000 0.060 13 S C 0.528 175.090 174.600 -0.063 0.000 1.528 13 S CA 0.747 58.913 58.200 -0.058 0.000 0.935 13 S CB -0.112 63.066 63.200 -0.037 0.000 1.010 13 S HN 1.716 nan 8.310 nan 0.000 0.543 14 A N 1.412 124.206 122.820 -0.043 0.000 2.957 14 A HA 0.321 4.641 4.320 -0.000 0.000 0.114 14 A C 1.454 179.030 177.584 -0.015 0.000 1.422 14 A CA 1.055 53.074 52.037 -0.031 0.000 2.055 14 A CB -1.351 17.635 19.000 -0.024 0.000 2.028 14 A HN 1.047 nan 8.150 nan 0.000 0.884 15 Q N 0.908 120.703 119.800 -0.008 0.000 2.449 15 Q HA -0.070 4.270 4.340 -0.000 0.000 0.214 15 Q C 1.311 177.309 176.000 -0.004 0.000 0.986 15 Q CA 2.032 57.834 55.803 -0.002 0.000 0.893 15 Q CB -0.413 28.325 28.738 -0.001 0.000 0.940 15 Q HN 0.672 nan 8.270 nan 0.000 0.477 16 K N 0.114 120.508 120.400 -0.011 0.000 2.242 16 K HA 0.053 4.373 4.320 -0.000 0.000 0.200 16 K C 1.876 178.469 176.600 -0.012 0.000 1.050 16 K CA 0.897 57.178 56.287 -0.011 0.000 0.981 16 K CB 0.459 32.950 32.500 -0.015 0.000 0.795 16 K HN 0.093 nan 8.250 nan 0.000 0.477 17 V N 2.296 122.198 119.914 -0.019 0.000 2.331 17 V HA -0.126 3.994 4.120 -0.000 0.000 0.242 17 V C 2.063 178.152 176.094 -0.008 0.000 1.034 17 V CA 1.295 63.582 62.300 -0.022 0.000 1.027 17 V CB -0.615 31.182 31.823 -0.044 0.000 0.667 17 V HN 0.315 nan 8.190 nan 0.000 0.457 18 R N 1.016 121.515 120.500 -0.001 0.000 2.362 18 R HA -0.005 4.334 4.340 -0.000 0.000 0.204 18 R C 1.665 177.975 176.300 0.017 0.000 1.088 18 R CA 0.794 56.904 56.100 0.017 0.000 1.121 18 R CB -0.415 29.903 30.300 0.030 0.000 0.954 18 R HN 0.505 nan 8.270 nan 0.000 0.478 19 L N -0.595 120.634 121.223 0.009 0.000 2.357 19 L HA 0.089 4.429 4.340 -0.000 0.000 0.211 19 L C 1.800 178.677 176.870 0.012 0.000 1.075 19 L CA 0.666 55.512 54.840 0.010 0.000 0.830 19 L CB 0.370 42.432 42.059 0.005 0.000 0.996 19 L HN 0.051 nan 8.230 nan 0.000 0.467 20 V N -0.807 119.113 119.914 0.011 0.000 3.263 20 V HA 0.214 4.334 4.120 -0.000 0.000 0.248 20 V C 2.418 178.523 176.094 0.018 0.000 1.145 20 V CA 1.029 63.338 62.300 0.014 0.000 1.107 20 V CB 0.371 32.201 31.823 0.011 0.000 0.797 20 V HN 0.448 nan 8.190 nan 0.000 0.467 21 A N 0.817 123.647 122.820 0.016 0.000 1.908 21 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 21 A C 1.668 179.270 177.584 0.031 0.000 1.181 21 A CA 2.425 54.475 52.037 0.022 0.000 0.627 21 A CB -0.837 18.177 19.000 0.022 0.000 0.818 21 A HN 0.695 nan 8.150 nan 0.000 0.445 22 D N 0.308 120.726 120.400 0.031 0.000 2.182 22 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 22 D C 1.646 177.962 176.300 0.027 0.000 0.986 22 D CA 0.949 54.968 54.000 0.032 0.000 0.847 22 D CB -0.432 40.384 40.800 0.027 0.000 0.942 22 D HN 0.434 nan 8.370 nan 0.000 0.467 23 L N -0.021 121.217 121.223 0.024 0.000 2.089 23 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 23 L C 1.862 178.746 176.870 0.023 0.000 1.079 23 L CA 1.119 55.973 54.840 0.023 0.000 0.758 23 L CB -0.233 41.841 42.059 0.025 0.000 0.891 23 L HN 0.173 nan 8.230 nan 0.000 0.433 24 I N -1.868 118.717 120.570 0.026 0.000 4.785 24 I HA -0.026 4.144 4.170 -0.000 0.000 0.227 24 I C 0.996 177.130 176.117 0.028 0.000 0.968 24 I CA -0.497 60.819 61.300 0.025 0.000 1.561 24 I CB -0.114 37.902 38.000 0.027 0.000 1.418 24 I HN -0.029 nan 8.210 nan 0.000 0.449 25 R N 1.355 121.876 120.500 0.035 0.000 2.709 25 R HA -0.215 4.125 4.340 -0.000 0.000 0.275 25 R C 0.538 176.857 176.300 0.033 0.000 0.947 25 R CA 0.539 56.664 56.100 0.041 0.000 0.784 25 R CB -1.321 29.006 30.300 0.044 0.000 2.000 25 R HN 1.017 nan 8.270 nan 0.000 0.517 26 G N 1.982 110.801 108.800 0.032 0.000 2.241 26 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 26 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 26 G C 0.208 175.119 174.900 0.019 0.000 0.998 26 G CA 0.371 45.486 45.100 0.025 0.000 0.621 26 G HN 0.496 nan 8.290 nan 0.000 0.519 27 K N 1.359 121.769 120.400 0.018 0.000 2.686 27 K HA 0.253 4.573 4.320 -0.000 0.000 0.244 27 K C 1.131 177.738 176.600 0.011 0.000 1.262 27 K CA 0.384 56.679 56.287 0.012 0.000 1.199 27 K CB 0.077 32.584 32.500 0.011 0.000 1.428 27 K HN 0.364 nan 8.250 nan 0.000 0.247 28 K N -0.776 119.631 120.400 0.012 0.000 1.909 28 K HA -0.282 4.038 4.320 -0.000 0.000 0.242 28 K C 0.733 177.341 176.600 0.013 0.000 1.617 28 K CA 1.624 57.917 56.287 0.011 0.000 0.522 28 K CB -1.163 31.341 32.500 0.006 0.000 0.770 28 K HN 0.181 nan 8.250 nan 0.000 0.792 29 V N -1.547 118.374 119.914 0.012 0.000 3.154 29 V HA -0.031 4.089 4.120 -0.000 0.000 0.221 29 V C 1.956 178.057 176.094 0.012 0.000 1.504 29 V CA 1.057 63.366 62.300 0.014 0.000 1.243 29 V CB 0.413 32.245 31.823 0.015 0.000 1.115 29 V HN 0.656 nan 8.190 nan 0.000 0.481 30 S N 0.442 116.147 115.700 0.008 0.000 2.378 30 S HA -0.284 4.186 4.470 -0.000 0.000 0.221 30 S C 1.806 176.408 174.600 0.002 0.000 1.037 30 S CA 1.964 60.167 58.200 0.005 0.000 1.069 30 S CB -0.330 62.870 63.200 0.000 0.000 1.006 30 S HN 0.491 nan 8.310 nan 0.000 0.423 31 Q N 0.437 120.234 119.800 -0.004 0.000 2.230 31 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 31 Q C 2.013 178.014 176.000 0.001 0.000 0.963 31 Q CA 0.890 56.686 55.803 -0.012 0.000 0.866 31 Q CB -0.348 28.380 28.738 -0.017 0.000 0.931 31 Q HN 0.541 nan 8.270 nan 0.000 0.452 32 A N -0.144 122.681 122.820 0.009 0.000 2.263 32 A HA 0.001 4.321 4.320 -0.000 0.000 0.205 32 A C 1.577 179.175 177.584 0.024 0.000 1.226 32 A CA 0.551 52.598 52.037 0.016 0.000 0.810 32 A CB -0.209 18.801 19.000 0.017 0.000 0.784 32 A HN 0.316 nan 8.150 nan 0.000 0.486 33 L N -2.695 118.544 121.223 0.026 0.000 2.758 33 L HA 0.146 4.486 4.340 -0.000 0.000 0.234 33 L C 1.167 178.075 176.870 0.063 0.000 1.049 33 L CA 0.232 55.096 54.840 0.040 0.000 0.908 33 L CB 0.316 42.396 42.059 0.034 0.000 1.362 33 L HN 0.092 nan 8.230 nan 0.000 0.499 34 D N 0.584 121.009 120.400 0.042 0.000 2.263 34 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 34 D C 2.072 178.422 176.300 0.084 0.000 0.971 34 D CA 1.054 55.076 54.000 0.037 0.000 0.867 34 D CB 0.247 41.001 40.800 -0.078 0.000 0.929 34 D HN 0.209 nan 8.370 nan 0.000 0.492 35 I N 0.662 121.270 120.570 0.064 0.000 2.110 35 I HA -0.199 3.971 4.170 -0.000 0.000 0.236 35 I C 2.349 178.539 176.117 0.121 0.000 1.068 35 I CA 0.616 61.963 61.300 0.079 0.000 1.333 35 I CB -1.079 36.948 38.000 0.045 0.000 1.054 35 I HN 0.036 nan 8.210 nan 0.000 0.402 36 L N 0.907 122.183 121.223 0.088 0.000 1.997 36 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 36 L C 2.775 179.697 176.870 0.086 0.000 1.074 36 L CA 2.701 57.584 54.840 0.072 0.000 0.763 36 L CB -2.635 39.455 42.059 0.050 0.000 0.890 36 L HN 0.422 nan 8.230 nan 0.000 0.434 37 T N -3.745 110.888 114.554 0.132 0.000 2.996 37 T HA -0.225 4.125 4.350 -0.000 0.000 0.271 37 T C 0.769 175.480 174.700 0.018 0.000 1.126 37 T CA 0.975 63.141 62.100 0.110 0.000 1.103 37 T CB -0.447 68.551 68.868 0.216 0.000 0.870 37 T HN 0.248 nan 8.240 nan 0.000 0.528 38 Y N 2.175 122.477 120.300 0.004 0.000 2.480 38 Y HA 0.411 4.961 4.550 -0.000 0.000 0.356 38 Y C 0.134 176.036 175.900 0.003 0.000 0.922 38 Y CA -1.376 56.726 58.100 0.003 0.000 1.146 38 Y CB 0.365 38.827 38.460 0.003 0.000 1.185 38 Y HN 0.315 nan 8.280 nan 0.000 0.624 39 T N -2.192 112.402 114.554 0.068 0.000 3.337 39 T HA 0.132 4.482 4.350 -0.000 0.000 0.321 39 T C -0.730 173.976 174.700 0.010 0.000 0.852 39 T CA -1.147 60.980 62.100 0.046 0.000 1.242 39 T CB -0.565 68.333 68.868 0.051 0.000 0.979 39 T HN 0.316 nan 8.240 nan 0.000 0.508 40 N N 2.365 121.062 118.700 -0.004 0.000 2.526 40 N HA 0.118 4.858 4.740 -0.000 0.000 0.302 40 N C -0.566 174.940 175.510 -0.007 0.000 1.232 40 N CA -0.070 52.971 53.050 -0.016 0.000 1.127 40 N CB -0.221 38.255 38.487 -0.020 0.000 1.476 40 N HN 0.701 nan 8.380 nan 0.000 0.498 41 K N 0.688 121.085 120.400 -0.005 0.000 2.565 41 K HA 0.090 4.410 4.320 -0.000 0.000 0.251 41 K C 0.307 176.905 176.600 -0.004 0.000 0.956 41 K CA -0.892 55.393 56.287 -0.003 0.000 0.809 41 K CB 2.190 34.691 32.500 0.001 0.000 1.267 41 K HN 0.075 nan 8.250 nan 0.000 0.438 42 K N 2.330 122.726 120.400 -0.006 0.000 2.031 42 K HA -0.326 3.994 4.320 -0.000 0.000 0.228 42 K C 1.705 178.302 176.600 -0.004 0.000 1.050 42 K CA 2.838 59.121 56.287 -0.006 0.000 0.980 42 K CB -0.518 31.976 32.500 -0.009 0.000 0.738 42 K HN 0.748 nan 8.250 nan 0.000 0.451 43 A N 0.255 123.070 122.820 -0.008 0.000 1.958 43 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 43 A C 2.379 179.964 177.584 0.001 0.000 1.178 43 A CA 2.659 54.690 52.037 -0.010 0.000 0.642 43 A CB -1.302 17.689 19.000 -0.015 0.000 0.816 43 A HN 0.633 nan 8.150 nan 0.000 0.453 44 A N -0.469 122.354 122.820 0.005 0.000 2.131 44 A HA 0.037 4.357 4.320 -0.000 0.000 0.220 44 A C 2.144 179.737 177.584 0.014 0.000 1.158 44 A CA 2.046 54.090 52.037 0.012 0.000 0.665 44 A CB -0.850 18.158 19.000 0.014 0.000 0.795 44 A HN 1.340 nan 8.150 nan 0.000 0.460 45 V N -3.668 116.253 119.914 0.012 0.000 3.431 45 V HA 0.166 4.286 4.120 -0.000 0.000 0.253 45 V C 1.892 178.003 176.094 0.028 0.000 1.184 45 V CA 0.933 63.242 62.300 0.015 0.000 1.104 45 V CB -0.396 31.432 31.823 0.008 0.000 0.799 45 V HN 0.368 nan 8.190 nan 0.000 0.462 46 L N 1.056 122.299 121.223 0.033 0.000 2.095 46 L HA 0.029 4.369 4.340 -0.000 0.000 0.204 46 L C 2.757 179.667 176.870 0.066 0.000 1.080 46 L CA 1.600 56.479 54.840 0.066 0.000 0.759 46 L CB -0.538 41.543 42.059 0.037 0.000 0.914 46 L HN 0.444 nan 8.230 nan 0.000 0.439 47 V N -1.917 118.015 119.914 0.031 0.000 2.667 47 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 47 V C 2.567 178.675 176.094 0.023 0.000 1.065 47 V CA 1.549 63.862 62.300 0.020 0.000 1.083 47 V CB -0.589 31.237 31.823 0.005 0.000 0.692 47 V HN 0.334 nan 8.190 nan 0.000 0.468 48 K N 1.510 121.925 120.400 0.025 0.000 2.009 48 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 48 K C 2.136 178.749 176.600 0.022 0.000 1.049 48 K CA 2.241 58.542 56.287 0.024 0.000 0.929 48 K CB -0.634 31.880 32.500 0.024 0.000 0.714 48 K HN 0.503 nan 8.250 nan 0.000 0.440 49 K N -0.049 120.365 120.400 0.024 0.000 1.991 49 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 49 K C 1.997 178.603 176.600 0.009 0.000 1.049 49 K CA 1.861 58.156 56.287 0.014 0.000 0.932 49 K CB -0.448 32.060 32.500 0.013 0.000 0.717 49 K HN 0.030 nan 8.250 nan 0.000 0.441 50 V N 1.931 121.857 119.914 0.019 0.000 2.313 50 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 50 V C 2.271 178.367 176.094 0.003 0.000 1.070 50 V CA 1.858 64.164 62.300 0.010 0.000 1.057 50 V CB -0.618 31.219 31.823 0.023 0.000 0.653 50 V HN 0.303 nan 8.190 nan 0.000 0.450 51 L N 1.320 122.548 121.223 0.008 0.000 1.955 51 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 51 L C 2.511 179.387 176.870 0.009 0.000 1.072 51 L CA 2.536 57.382 54.840 0.010 0.000 0.755 51 L CB -0.891 41.177 42.059 0.015 0.000 0.888 51 L HN 0.667 nan 8.230 nan 0.000 0.432 52 E N -1.786 118.420 120.200 0.010 0.000 2.461 52 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 52 E C 1.074 177.675 176.600 0.001 0.000 1.129 52 E CA 0.726 57.131 56.400 0.008 0.000 0.902 52 E CB -0.177 29.529 29.700 0.010 0.000 0.963 52 E HN 0.396 nan 8.360 nan 0.000 0.503 53 S N -0.558 115.140 115.700 -0.002 0.000 2.559 53 S HA 0.314 4.784 4.470 -0.000 0.000 0.226 53 S C 1.431 176.027 174.600 -0.006 0.000 1.030 53 S CA 0.144 58.337 58.200 -0.011 0.000 0.956 53 S CB 0.923 64.110 63.200 -0.022 0.000 0.900 53 S HN 0.464 nan 8.310 nan 0.000 0.510 54 A N 0.954 123.775 122.820 0.001 0.000 1.963 54 A HA 0.311 4.631 4.320 -0.000 0.000 0.207 54 A C 1.647 179.240 177.584 0.015 0.000 1.243 54 A CA 0.289 52.330 52.037 0.007 0.000 0.728 54 A CB -0.420 18.584 19.000 0.007 0.000 0.895 54 A HN 0.311 nan 8.150 nan 0.000 0.467 55 I N 0.903 121.482 120.570 0.014 0.000 2.264 55 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 55 I C 2.771 178.901 176.117 0.023 0.000 1.111 55 I CA 1.257 62.568 61.300 0.018 0.000 1.382 55 I CB -0.524 37.486 38.000 0.016 0.000 1.060 55 I HN 0.338 nan 8.210 nan 0.000 0.418 56 A N 0.096 122.928 122.820 0.019 0.000 1.841 56 A HA -0.242 4.078 4.320 -0.000 0.000 0.214 56 A C 2.168 179.780 177.584 0.046 0.000 1.195 56 A CA 2.116 54.168 52.037 0.025 0.000 0.611 56 A CB -1.154 17.849 19.000 0.005 0.000 0.835 56 A HN 0.526 nan 8.150 nan 0.000 0.443 57 N N 0.006 118.727 118.700 0.036 0.000 2.334 57 N HA -0.133 4.607 4.740 -0.000 0.000 0.187 57 N C 1.795 177.339 175.510 0.057 0.000 1.016 57 N CA 0.804 53.885 53.050 0.053 0.000 0.879 57 N CB -0.194 38.312 38.487 0.031 0.000 0.965 57 N HN 0.553 nan 8.380 nan 0.000 0.438 58 A N 1.266 124.111 122.820 0.041 0.000 1.873 58 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 58 A C 2.057 179.662 177.584 0.035 0.000 1.186 58 A CA 1.108 53.165 52.037 0.033 0.000 0.616 58 A CB -0.141 18.875 19.000 0.025 0.000 0.823 58 A HN 0.115 nan 8.150 nan 0.000 0.442 59 E N -0.041 120.188 120.200 0.047 0.000 1.998 59 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 59 E C 1.088 177.722 176.600 0.058 0.000 0.994 59 E CA 0.415 56.844 56.400 0.047 0.000 0.835 59 E CB -1.011 28.723 29.700 0.056 0.000 0.786 59 E HN 0.703 nan 8.360 nan 0.000 0.467 60 H N 1.280 120.351 119.070 0.001 0.000 2.711 60 H HA -0.059 4.497 4.556 -0.000 0.000 0.381 60 H C 0.933 176.261 175.328 0.000 0.000 1.535 60 H CA 1.410 57.458 56.048 -0.000 0.000 1.470 60 H CB 0.292 30.053 29.762 -0.001 0.000 1.551 60 H HN 0.274 nan 8.280 nan 0.000 0.613 61 N N -0.691 117.915 118.700 -0.156 0.000 3.267 61 N HA -0.285 4.455 4.740 -0.000 0.000 0.194 61 N C -0.486 174.992 175.510 -0.053 0.000 0.368 61 N CA 2.093 55.144 53.050 0.002 0.000 2.017 61 N CB -0.961 37.611 38.487 0.141 0.000 1.401 61 N HN 0.673 nan 8.380 nan 0.000 0.383 62 D N 0.255 120.652 120.400 -0.006 0.000 2.668 62 D HA 0.495 5.135 4.640 -0.000 0.000 0.249 62 D C 1.185 177.480 176.300 -0.007 0.000 1.150 62 D CA 0.248 54.240 54.000 -0.012 0.000 1.090 62 D CB -0.408 40.394 40.800 0.003 0.000 1.244 62 D HN 0.693 nan 8.370 nan 0.000 0.636 63 G N -0.218 108.580 108.800 -0.003 0.000 2.586 63 G HA2 0.292 4.252 3.960 -0.000 0.000 0.308 63 G HA3 0.292 4.252 3.960 -0.000 0.000 0.308 63 G C -0.352 174.546 174.900 -0.004 0.000 1.317 63 G CA 0.756 45.856 45.100 0.001 0.000 0.922 63 G HN 1.315 nan 8.290 nan 0.000 0.551 64 A N -1.430 121.391 122.820 0.002 0.000 2.571 64 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 64 A C -0.301 177.287 177.584 0.006 0.000 1.005 64 A CA 1.122 53.160 52.037 0.001 0.000 0.682 64 A CB 0.813 19.809 19.000 -0.006 0.000 1.292 64 A HN 2.813 nan 8.150 nan 0.000 0.420 65 D N -0.080 120.325 120.400 0.007 0.000 10.050 65 D HA -0.152 4.488 4.640 -0.000 0.000 0.307 65 D C 0.612 176.919 176.300 0.011 0.000 2.837 65 D CA 1.053 55.058 54.000 0.008 0.000 2.563 65 D CB 0.055 40.859 40.800 0.005 0.000 1.087 65 D HN 1.441 nan 8.370 nan 0.000 0.825 66 I N 0.398 120.975 120.570 0.012 0.000 3.645 66 I HA 0.030 4.200 4.170 -0.000 0.000 0.300 66 I C 1.470 177.593 176.117 0.010 0.000 1.260 66 I CA 0.486 61.794 61.300 0.013 0.000 1.365 66 I CB -0.532 37.476 38.000 0.014 0.000 1.077 66 I HN 0.211 nan 8.210 nan 0.000 0.439 67 D N 2.843 123.248 120.400 0.009 0.000 2.221 67 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 67 D C 0.599 176.903 176.300 0.006 0.000 0.982 67 D CA 1.594 55.598 54.000 0.007 0.000 0.857 67 D CB -0.026 40.778 40.800 0.005 0.000 0.934 67 D HN 0.639 nan 8.370 nan 0.000 0.475 68 D N 0.159 120.563 120.400 0.007 0.000 2.643 68 D HA 0.088 4.728 4.640 -0.000 0.000 0.244 68 D C 0.009 176.314 176.300 0.009 0.000 1.257 68 D CA -0.427 53.577 54.000 0.007 0.000 0.831 68 D CB -0.012 40.791 40.800 0.005 0.000 1.043 68 D HN -0.039 nan 8.370 nan 0.000 0.488 69 L N 1.271 122.501 121.223 0.010 0.000 2.322 69 L HA 0.442 4.782 4.340 -0.000 0.000 0.279 69 L C 0.205 177.083 176.870 0.013 0.000 1.036 69 L CA -0.569 54.278 54.840 0.013 0.000 0.807 69 L CB 1.671 43.738 42.059 0.014 0.000 1.226 69 L HN 0.094 nan 8.230 nan 0.000 0.433 70 K N 1.404 121.813 120.400 0.015 0.000 2.464 70 K HA 0.512 4.832 4.320 -0.000 0.000 0.253 70 K C -0.863 175.750 176.600 0.022 0.000 0.933 70 K CA -0.840 55.456 56.287 0.017 0.000 0.801 70 K CB 2.093 34.601 32.500 0.015 0.000 1.271 70 K HN 0.178 nan 8.250 nan 0.000 0.430 71 V N 4.506 124.435 119.914 0.024 0.000 2.070 71 V HA -0.061 4.059 4.120 -0.000 0.000 0.239 71 V C 1.139 177.255 176.094 0.038 0.000 1.472 71 V CA 0.836 63.155 62.300 0.032 0.000 1.453 71 V CB -1.284 30.558 31.823 0.031 0.000 1.503 71 V HN 1.033 nan 8.190 nan 0.000 0.501 72 T N 1.967 116.543 114.554 0.037 0.000 2.760 72 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 72 T C 0.820 175.551 174.700 0.052 0.000 1.047 72 T CA 1.554 63.677 62.100 0.038 0.000 1.139 72 T CB -0.007 68.882 68.868 0.034 0.000 0.855 72 T HN 0.557 nan 8.240 nan 0.000 0.471 73 K N -0.520 119.927 120.400 0.078 0.000 2.551 73 K HA 0.712 5.032 4.320 -0.000 0.000 0.269 73 K C -2.166 174.537 176.600 0.173 0.000 0.949 73 K CA -1.132 55.229 56.287 0.123 0.000 0.849 73 K CB 2.111 34.692 32.500 0.136 0.000 1.411 73 K HN 0.175 nan 8.250 nan 0.000 0.432 74 I N 3.413 124.129 120.570 0.244 0.000 2.842 74 I HA 0.809 4.979 4.170 -0.000 0.000 0.297 74 I C -2.116 174.229 176.117 0.380 0.000 1.380 74 I CA -0.401 61.025 61.300 0.210 0.000 1.018 74 I CB 1.623 39.677 38.000 0.090 0.000 1.311 74 I HN 0.600 nan 8.210 nan 0.000 0.439 75 F N 5.750 125.707 119.950 0.012 0.000 2.843 75 F HA 0.678 5.205 4.527 -0.000 0.000 0.323 75 F C -1.807 174.002 175.800 0.015 0.000 1.142 75 F CA -0.955 57.051 58.000 0.011 0.000 0.925 75 F CB 0.243 39.248 39.000 0.008 0.000 1.277 75 F HN 0.498 nan 8.300 nan 0.000 0.446 76 V N -0.813 119.150 119.914 0.082 0.000 2.876 76 V HA 0.930 5.050 4.120 -0.000 0.000 0.312 76 V C -1.532 174.633 176.094 0.118 0.000 1.085 76 V CA -0.472 61.829 62.300 0.002 0.000 0.945 76 V CB 1.846 33.655 31.823 -0.024 0.000 1.017 76 V HN 0.896 nan 8.190 nan 0.000 0.428 77 D N 1.313 121.782 120.400 0.116 0.000 2.419 77 D HA 0.426 5.066 4.640 -0.000 0.000 0.234 77 D C -0.748 175.586 176.300 0.056 0.000 1.014 77 D CA -0.650 53.428 54.000 0.130 0.000 0.919 77 D CB 1.543 42.458 40.800 0.192 0.000 1.366 77 D HN 0.763 nan 8.370 nan 0.000 0.490 78 E N 0.434 120.656 120.200 0.036 0.000 2.493 78 E HA 0.340 4.690 4.350 -0.000 0.000 0.255 78 E C 0.069 176.628 176.600 -0.068 0.000 0.999 78 E CA -0.002 56.386 56.400 -0.020 0.000 0.934 78 E CB 0.601 30.302 29.700 0.002 0.000 0.940 78 E HN 0.453 nan 8.360 nan 0.000 0.473 79 G N 3.853 112.524 108.800 -0.216 0.000 2.461 79 G HA2 0.329 4.289 3.960 -0.000 0.000 0.329 79 G HA3 0.329 4.289 3.960 -0.000 0.000 0.329 79 G C -2.511 172.314 174.900 -0.124 0.000 1.170 79 G CA -1.582 43.286 45.100 -0.387 0.000 0.935 79 G HN 0.287 nan 8.290 nan 0.000 0.492 80 P HA 0.049 nan 4.420 nan 0.000 0.252 80 P C 0.321 177.634 177.300 0.021 0.000 1.183 80 P CA 0.086 63.218 63.100 0.052 0.000 0.973 80 P CB -0.008 31.773 31.700 0.134 0.000 0.990 81 S N 4.080 119.779 115.700 -0.001 0.000 2.533 81 S HA 0.262 4.732 4.470 -0.000 0.000 0.282 81 S C 0.354 174.952 174.600 -0.002 0.000 1.304 81 S CA -0.680 57.514 58.200 -0.009 0.000 1.063 81 S CB 0.152 63.345 63.200 -0.012 0.000 0.881 81 S HN 0.234 nan 8.310 nan 0.000 0.493 82 M N 3.556 123.152 119.600 -0.006 0.000 2.200 82 M HA 0.262 4.742 4.480 -0.000 0.000 0.355 82 M C 0.391 176.688 176.300 -0.006 0.000 1.283 82 M CA -0.215 55.081 55.300 -0.007 0.000 1.124 82 M CB 0.434 33.028 32.600 -0.010 0.000 1.625 82 M HN 0.494 nan 8.290 nan 0.000 0.463 83 K N 2.955 123.352 120.400 -0.005 0.000 2.144 83 K HA 0.633 4.953 4.320 -0.000 0.000 0.270 83 K C -0.427 176.170 176.600 -0.005 0.000 1.005 83 K CA -0.363 55.922 56.287 -0.004 0.000 0.932 83 K CB 1.617 34.115 32.500 -0.002 0.000 1.021 83 K HN 0.601 nan 8.250 nan 0.000 0.462 84 R N 0.331 120.828 120.500 -0.004 0.000 2.829 84 R HA 0.577 4.917 4.340 -0.000 0.000 0.267 84 R C -1.208 175.090 176.300 -0.004 0.000 1.051 84 R CA -0.577 55.521 56.100 -0.004 0.000 0.927 84 R CB 1.297 31.594 30.300 -0.005 0.000 1.292 84 R HN 0.584 nan 8.270 nan 0.000 0.445 85 I N 1.310 121.878 120.570 -0.003 0.000 2.619 85 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 85 I C -0.951 175.164 176.117 -0.003 0.000 1.100 85 I CA -0.738 60.560 61.300 -0.003 0.000 1.043 85 I CB 2.199 40.197 38.000 -0.003 0.000 1.239 85 I HN 0.311 nan 8.210 nan 0.000 0.420 86 M N 6.549 126.147 119.600 -0.003 0.000 2.142 86 M HA 0.435 4.915 4.480 -0.000 0.000 0.299 86 M C -2.717 173.581 176.300 -0.002 0.000 0.960 86 M CA -1.752 53.547 55.300 -0.003 0.000 0.920 86 M CB 2.408 35.007 32.600 -0.003 0.000 1.541 86 M HN 0.076 nan 8.290 nan 0.000 0.429 87 P HA 0.209 nan 4.420 nan 0.000 0.265 87 P C -0.770 176.529 177.300 -0.002 0.000 1.193 87 P CA 0.064 63.163 63.100 -0.002 0.000 0.765 87 P CB 0.641 32.339 31.700 -0.002 0.000 0.823 88 R N 1.886 122.385 120.500 -0.002 0.000 2.888 88 R HA 0.768 5.108 4.340 -0.000 0.000 0.264 88 R C -0.807 175.492 176.300 -0.001 0.000 1.045 88 R CA -1.268 54.831 56.100 -0.001 0.000 0.962 88 R CB 0.823 31.122 30.300 -0.001 0.000 1.210 88 R HN 0.439 nan 8.270 nan 0.000 0.479 89 A N 1.585 124.405 122.820 -0.001 0.000 2.511 89 A HA 0.248 4.568 4.320 -0.000 0.000 0.242 89 A C -0.485 177.098 177.584 -0.001 0.000 1.069 89 A CA 0.472 52.509 52.037 -0.001 0.000 0.763 89 A CB -0.265 18.735 19.000 -0.001 0.000 1.001 89 A HN 0.699 nan 8.150 nan 0.000 0.498 90 K N 1.000 121.399 120.400 -0.001 0.000 3.218 90 K HA -0.165 4.155 4.320 -0.000 0.000 0.276 90 K C 0.771 177.371 176.600 -0.001 0.000 1.173 90 K CA 0.702 56.989 56.287 -0.001 0.000 0.812 90 K CB -2.239 30.261 32.500 -0.001 0.000 1.275 90 K HN 2.446 nan 8.250 nan 0.000 0.504 91 G N 0.369 109.168 108.800 -0.001 0.000 2.198 91 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.260 91 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.260 91 G C -0.025 174.875 174.900 -0.001 0.000 1.025 91 G CA 0.833 45.933 45.100 -0.001 0.000 0.769 91 G HN 0.394 nan 8.290 nan 0.000 0.507 92 R N -0.215 120.284 120.500 -0.001 0.000 2.536 92 R HA 0.786 5.126 4.340 -0.000 0.000 0.279 92 R C 0.449 176.748 176.300 -0.001 0.000 1.001 92 R CA 0.243 56.342 56.100 -0.001 0.000 1.027 92 R CB 1.395 31.695 30.300 -0.001 0.000 1.096 92 R HN 0.556 nan 8.270 nan 0.000 0.502 93 A N 1.245 124.064 122.820 -0.001 0.000 2.435 93 A HA 0.619 4.939 4.320 -0.000 0.000 0.296 93 A C -1.394 176.189 177.584 -0.001 0.000 1.147 93 A CA -0.734 51.302 52.037 -0.001 0.000 0.775 93 A CB 1.424 20.423 19.000 -0.001 0.000 1.340 93 A HN 0.616 nan 8.150 nan 0.000 0.427 94 D N -0.631 119.768 120.400 -0.002 0.000 2.819 94 D HA 0.375 5.015 4.640 -0.000 0.000 0.232 94 D C 0.730 177.029 176.300 -0.002 0.000 1.160 94 D CA -0.553 53.446 54.000 -0.002 0.000 0.858 94 D CB 2.262 43.061 40.800 -0.002 0.000 1.610 94 D HN 0.486 nan 8.370 nan 0.000 0.481 95 R N 1.982 122.480 120.500 -0.002 0.000 2.115 95 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 95 R C 0.725 177.024 176.300 -0.003 0.000 1.133 95 R CA 1.051 57.150 56.100 -0.002 0.000 0.935 95 R CB -0.659 29.640 30.300 -0.002 0.000 0.853 95 R HN 0.747 nan 8.270 nan 0.000 0.433 96 I N 0.717 121.285 120.570 -0.003 0.000 7.683 96 I HA -0.239 3.931 4.170 -0.000 0.000 0.126 96 I C -1.470 174.644 176.117 -0.005 0.000 1.653 96 I CA -0.004 61.293 61.300 -0.004 0.000 2.302 96 I CB 0.119 38.116 38.000 -0.004 0.000 3.342 96 I HN 0.073 nan 8.210 nan 0.000 0.243 97 L N 9.116 130.336 121.223 -0.006 0.000 2.295 97 L HA 0.384 4.724 4.340 -0.000 0.000 0.285 97 L C 0.572 177.436 176.870 -0.010 0.000 1.035 97 L CA -0.122 54.713 54.840 -0.007 0.000 0.806 97 L CB 1.338 43.392 42.059 -0.007 0.000 1.214 97 L HN 0.534 nan 8.230 nan 0.000 0.426 98 K N 4.423 124.816 120.400 -0.011 0.000 2.559 98 K HA 0.247 4.567 4.320 -0.000 0.000 0.236 98 K C -0.037 176.552 176.600 -0.018 0.000 1.185 98 K CA -0.458 55.820 56.287 -0.014 0.000 1.157 98 K CB 0.358 32.851 32.500 -0.012 0.000 1.782 98 K HN 0.509 nan 8.250 nan 0.000 0.419 99 R N 0.601 121.087 120.500 -0.023 0.000 2.697 99 R HA 0.018 4.358 4.340 -0.000 0.000 0.265 99 R C 0.517 176.787 176.300 -0.050 0.000 1.009 99 R CA 0.251 56.331 56.100 -0.033 0.000 1.099 99 R CB -0.364 29.916 30.300 -0.033 0.000 0.965 99 R HN 0.216 nan 8.270 nan 0.000 0.428 100 T N -1.376 113.134 114.554 -0.074 0.000 2.927 100 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 100 T C -0.137 174.444 174.700 -0.198 0.000 1.040 100 T CA -0.983 61.049 62.100 -0.114 0.000 1.010 100 T CB 1.842 70.664 68.868 -0.077 0.000 1.177 100 T HN 0.552 nan 8.240 nan 0.000 0.546 101 S N -0.217 115.330 115.700 -0.254 0.000 2.638 101 S HA 0.576 5.046 4.470 -0.000 0.000 0.302 101 S C -1.131 173.258 174.600 -0.352 0.000 1.096 101 S CA -0.920 57.122 58.200 -0.263 0.000 0.953 101 S CB 0.972 64.067 63.200 -0.175 0.000 1.107 101 S HN 0.796 nan 8.310 nan 0.000 0.503 102 H N 0.998 119.971 119.070 -0.161 0.000 2.348 102 H HA 0.434 4.990 4.556 -0.000 0.000 0.232 102 H C -0.353 174.856 175.328 -0.198 0.000 1.419 102 H CA -0.621 55.317 56.048 -0.183 0.000 1.416 102 H CB -0.235 29.434 29.762 -0.153 0.000 1.510 102 H HN 0.461 nan 8.280 nan 0.000 0.507 103 I N 1.390 121.911 120.570 -0.081 0.000 2.813 103 I HA 0.004 4.174 4.170 -0.000 0.000 0.287 103 I C 0.258 176.237 176.117 -0.230 0.000 1.196 103 I CA 0.917 62.131 61.300 -0.144 0.000 1.421 103 I CB 0.552 38.501 38.000 -0.085 0.000 1.365 103 I HN 0.274 nan 8.210 nan 0.000 0.591 104 T N 4.561 118.873 114.554 -0.405 0.000 3.348 104 T HA 0.300 4.650 4.350 -0.000 0.000 0.328 104 T C -0.465 174.015 174.700 -0.368 0.000 0.913 104 T CA -0.484 61.313 62.100 -0.506 0.000 1.043 104 T CB 1.050 69.287 68.868 -1.051 0.000 1.021 104 T HN 0.183 nan 8.240 nan 0.000 0.461 105 V N 3.109 122.931 119.914 -0.153 0.000 2.567 105 V HA 0.618 4.738 4.120 -0.000 0.000 0.289 105 V C -0.055 176.035 176.094 -0.006 0.000 1.049 105 V CA -0.612 61.656 62.300 -0.054 0.000 0.969 105 V CB 1.844 33.653 31.823 -0.023 0.000 0.995 105 V HN 0.690 nan 8.190 nan 0.000 0.471 106 V N 5.022 124.960 119.914 0.041 0.000 2.443 106 V HA 0.276 4.396 4.120 -0.000 0.000 0.272 106 V C -0.243 175.880 176.094 0.048 0.000 1.002 106 V CA -0.435 61.901 62.300 0.060 0.000 0.840 106 V CB 1.515 33.404 31.823 0.110 0.000 1.042 106 V HN 0.618 nan 8.190 nan 0.000 0.446 107 V N 4.028 123.962 119.914 0.034 0.000 2.607 107 V HA 0.853 4.973 4.120 -0.000 0.000 0.289 107 V C 0.228 176.338 176.094 0.027 0.000 1.053 107 V CA 0.845 63.162 62.300 0.029 0.000 0.996 107 V CB 1.918 33.755 31.823 0.023 0.000 0.995 107 V HN 0.927 nan 8.190 nan 0.000 0.476 108 S N 2.876 118.590 115.700 0.024 0.000 2.880 108 S HA 0.501 4.971 4.470 -0.000 0.000 0.308 108 S C -0.059 174.550 174.600 0.016 0.000 1.195 108 S CA 0.151 58.364 58.200 0.021 0.000 0.866 108 S CB 1.683 64.896 63.200 0.022 0.000 1.254 108 S HN 0.835 nan 8.310 nan 0.000 0.571 109 D N 0.564 120.972 120.400 0.013 0.000 2.527 109 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 109 D C 0.885 177.190 176.300 0.010 0.000 1.029 109 D CA 0.177 54.184 54.000 0.010 0.000 0.951 109 D CB -0.270 40.535 40.800 0.008 0.000 1.093 109 D HN 0.350 nan 8.370 nan 0.000 0.464 110 R N 0.000 120.505 120.500 0.009 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.304 30.300 0.007 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535