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 1clp_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS XYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXNPKK DRYSYSWKDK TIVcXGENNS cLKELcEcDK DATA SEQUENCE AVAIcLRENL NTYNKKYRYY LKPLcXXKKA DAc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.763 174.600 0.271 0.000 1.055 1 S CA 0.000 58.346 58.200 0.243 0.000 1.107 1 S CB 0.000 63.286 63.200 0.143 0.000 0.593 2 L N 2.641 124.014 121.223 0.249 0.000 2.127 2 L HA 0.195 4.535 4.340 -0.000 0.000 0.211 2 L C 1.747 178.682 176.870 0.108 0.000 1.089 2 L CA 1.773 56.711 54.840 0.163 0.000 0.757 2 L CB -1.619 40.482 42.059 0.069 0.000 0.899 2 L HN 0.821 nan 8.230 nan 0.000 0.434 3 F N 0.414 120.387 119.950 0.037 0.000 2.051 3 F HA -0.229 4.298 4.527 -0.001 0.000 0.296 3 F C 2.436 178.241 175.800 0.008 0.000 1.122 3 F CA 1.734 59.739 58.000 0.008 0.000 1.201 3 F CB -0.443 38.542 39.000 -0.025 0.000 0.978 3 F HN 0.103 nan 8.300 nan 0.000 0.472 4 E N -0.007 120.312 120.200 0.198 0.000 2.204 4 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 4 E C 1.969 178.680 176.600 0.186 0.000 0.989 4 E CA 0.820 57.296 56.400 0.126 0.000 0.824 4 E CB -0.379 29.229 29.700 -0.155 0.000 0.756 4 E HN 0.374 nan 8.360 nan 0.000 0.477 5 L N -0.573 120.767 121.223 0.196 0.000 2.093 5 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 5 L C 2.015 178.923 176.870 0.063 0.000 1.085 5 L CA 2.162 57.100 54.840 0.162 0.000 0.755 5 L CB -0.686 41.491 42.059 0.197 0.000 0.904 5 L HN 0.086 nan 8.230 nan 0.000 0.435 6 G N -0.475 108.354 108.800 0.048 0.000 2.448 6 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 6 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 6 G C 1.603 176.513 174.900 0.017 0.000 1.135 6 G CA 0.707 45.816 45.100 0.014 0.000 0.784 6 G HN 0.480 nan 8.290 nan 0.000 0.543 7 K N 0.201 120.633 120.400 0.054 0.000 2.002 7 K HA 0.027 4.347 4.320 -0.000 0.000 0.209 7 K C 2.471 179.089 176.600 0.031 0.000 1.048 7 K CA 1.335 57.654 56.287 0.052 0.000 0.930 7 K CB -0.336 32.234 32.500 0.118 0.000 0.714 7 K HN 0.274 nan 8.250 nan 0.000 0.438 8 M N 0.480 120.121 119.600 0.068 0.000 2.080 8 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 8 M C 2.004 178.273 176.300 -0.051 0.000 1.068 8 M CA 1.681 56.978 55.300 -0.005 0.000 1.109 8 M CB -0.348 32.208 32.600 -0.073 0.000 1.342 8 M HN 0.166 nan 8.290 nan 0.000 0.405 9 I N -0.234 120.303 120.570 -0.054 0.000 2.657 9 I HA -0.272 3.898 4.170 -0.000 0.000 0.261 9 I C 2.280 178.362 176.117 -0.058 0.000 1.212 9 I CA 0.849 62.096 61.300 -0.088 0.000 1.453 9 I CB -0.555 37.380 38.000 -0.110 0.000 1.092 9 I HN 0.387 nan 8.210 nan 0.000 0.452 10 L N 0.421 121.608 121.223 -0.061 0.000 2.127 10 L HA -0.131 4.209 4.340 -0.000 0.000 0.203 10 L C 2.470 179.264 176.870 -0.127 0.000 1.080 10 L CA 1.362 56.158 54.840 -0.072 0.000 0.768 10 L CB -0.141 41.873 42.059 -0.074 0.000 0.924 10 L HN 0.332 nan 8.230 nan 0.000 0.444 11 Q N -0.792 118.874 119.800 -0.222 0.000 2.297 11 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 11 Q C 1.684 177.599 176.000 -0.142 0.000 0.962 11 Q CA 0.848 56.416 55.803 -0.392 0.000 0.879 11 Q CB 0.235 28.352 28.738 -1.035 0.000 0.947 11 Q HN 0.447 nan 8.270 nan 0.000 0.462 12 E N 0.069 120.248 120.200 -0.036 0.000 2.099 12 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 12 E C 1.856 178.463 176.600 0.013 0.000 0.962 12 E CA 1.008 57.443 56.400 0.058 0.000 0.826 12 E CB -0.102 29.625 29.700 0.045 0.000 0.788 12 E HN 0.120 nan 8.360 nan 0.000 0.461 13 T N -0.717 113.823 114.554 -0.024 0.000 2.942 13 T HA 0.063 4.412 4.350 -0.000 0.000 0.265 13 T C 1.163 175.855 174.700 -0.013 0.000 1.062 13 T CA 1.239 63.331 62.100 -0.014 0.000 1.139 13 T CB -0.152 68.726 68.868 0.015 0.000 0.883 13 T HN 0.460 nan 8.240 nan 0.000 0.468 14 G N 2.011 110.795 108.800 -0.027 0.000 2.153 14 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 14 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 14 G C -0.004 174.873 174.900 -0.037 0.000 0.994 14 G CA 0.343 45.422 45.100 -0.034 0.000 0.698 14 G HN 0.495 nan 8.290 nan 0.000 0.521 15 K N -0.274 120.106 120.400 -0.034 0.000 2.340 15 K HA 0.396 4.715 4.320 -0.000 0.000 0.244 15 K C -0.181 176.390 176.600 -0.049 0.000 0.973 15 K CA -0.913 55.338 56.287 -0.061 0.000 0.828 15 K CB 1.319 33.743 32.500 -0.125 0.000 1.226 15 K HN 0.224 nan 8.250 nan 0.000 0.437 16 N N 2.396 121.058 118.700 -0.064 0.000 2.400 16 N HA 0.022 4.761 4.740 -0.000 0.000 0.267 16 N C -1.780 173.700 175.510 -0.050 0.000 1.208 16 N CA -1.054 51.969 53.050 -0.046 0.000 0.951 16 N CB 0.676 39.139 38.487 -0.039 0.000 1.227 16 N HN 0.169 nan 8.380 nan 0.000 0.488 17 P HA -0.339 nan 4.420 nan 0.000 0.214 17 P C 1.135 178.446 177.300 0.019 0.000 1.172 17 P CA 2.397 65.531 63.100 0.058 0.000 0.925 17 P CB -0.247 31.483 31.700 0.049 0.000 0.793 18 A N 0.351 123.174 122.820 0.006 0.000 1.894 18 A HA -0.346 3.973 4.320 -0.000 0.000 0.220 18 A C 2.385 179.970 177.584 0.000 0.000 1.237 18 A CA 3.347 55.391 52.037 0.012 0.000 0.660 18 A CB -1.656 17.348 19.000 0.007 0.000 0.835 18 A HN 0.341 nan 8.150 nan 0.000 0.461 19 K N -0.318 120.066 120.400 -0.027 0.000 2.026 19 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 19 K C 1.008 177.500 176.600 -0.179 0.000 1.048 19 K CA 1.356 57.622 56.287 -0.036 0.000 0.929 19 K CB -0.204 32.283 32.500 -0.022 0.000 0.713 19 K HN 0.508 nan 8.250 nan 0.000 0.439 23 G N 1.518 110.359 108.800 0.069 0.000 2.507 23 G HA2 0.107 4.067 3.960 -0.000 0.000 0.221 23 G HA3 0.107 4.067 3.960 -0.000 0.000 0.221 23 G C 0.692 175.666 174.900 0.123 0.000 1.119 23 G CA 1.230 46.383 45.100 0.088 0.000 0.751 23 G HN 0.723 nan 8.290 nan 0.000 0.574 24 A N -1.828 121.074 122.820 0.136 0.000 2.601 24 A HA 0.496 4.815 4.320 -0.000 0.000 0.292 24 A C -1.326 176.401 177.584 0.240 0.000 1.284 24 A CA -0.582 51.570 52.037 0.190 0.000 0.893 24 A CB -0.217 18.910 19.000 0.211 0.000 1.440 24 A HN 0.482 nan 8.150 nan 0.000 0.510 25 Y N 1.524 121.897 120.300 0.122 0.000 2.409 25 Y HA 0.598 5.147 4.550 -0.001 0.000 0.343 25 Y C 0.737 176.742 175.900 0.174 0.000 0.973 25 Y CA 0.649 58.843 58.100 0.156 0.000 1.064 25 Y CB 1.593 40.159 38.460 0.177 0.000 1.207 25 Y HN 2.023 nan 8.280 nan 0.000 0.452 26 G N 2.462 111.253 108.800 -0.015 0.000 2.575 26 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 26 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 26 G C 0.344 175.179 174.900 -0.107 0.000 1.264 26 G CA -0.047 44.934 45.100 -0.197 0.000 0.935 26 G HN 1.012 nan 8.290 nan 0.000 0.568 27 c N 0.851 119.352 118.600 -0.165 0.000 2.791 27 c HA 0.323 4.893 4.570 -0.000 0.000 0.270 27 c C 2.025 176.129 174.090 0.023 0.000 1.257 27 c CA 0.569 56.863 56.329 -0.057 0.000 1.699 27 c CB -1.430 41.018 42.510 -0.104 0.000 1.904 27 c HN 0.586 nan 8.230 nan 0.000 0.603 28 N N -0.379 118.355 118.700 0.057 0.000 2.594 28 N HA 0.036 4.776 4.740 -0.000 0.000 0.237 28 N C 0.131 175.688 175.510 0.077 0.000 1.057 28 N CA 0.304 53.385 53.050 0.052 0.000 0.883 28 N CB -0.035 38.495 38.487 0.072 0.000 1.538 28 N HN 0.292 nan 8.380 nan 0.000 0.451 29 c N 2.660 121.336 118.600 0.126 0.000 2.665 29 c HA 0.472 5.042 4.570 -0.000 0.000 0.397 29 c C 1.445 175.620 174.090 0.142 0.000 1.395 29 c CA 0.114 56.523 56.329 0.133 0.000 1.462 29 c CB -1.410 41.238 42.510 0.229 0.000 2.323 29 c HN 0.681 nan 8.230 nan 0.000 0.617 30 G N 2.530 111.391 108.800 0.101 0.000 2.374 30 G HA2 0.331 4.291 3.960 -0.000 0.000 0.067 30 G HA3 0.331 4.291 3.960 -0.000 0.000 0.067 30 G C -1.038 173.914 174.900 0.087 0.000 1.023 30 G CA 0.283 45.448 45.100 0.108 0.000 1.131 30 G HN 0.709 nan 8.290 nan 0.000 0.436 31 V N 0.333 120.298 119.914 0.085 0.000 3.078 31 V HA 0.631 4.751 4.120 -0.000 0.000 0.311 31 V C 0.849 176.979 176.094 0.059 0.000 1.138 31 V CA -0.360 61.982 62.300 0.071 0.000 1.007 31 V CB 1.621 33.485 31.823 0.069 0.000 1.045 31 V HN 1.326 nan 8.190 nan 0.000 0.432 32 L N 1.455 122.708 121.223 0.051 0.000 3.983 32 L HA -0.131 4.208 4.340 -0.000 0.000 0.453 32 L C 0.625 177.513 176.870 0.029 0.000 1.119 32 L CA 2.035 56.898 54.840 0.039 0.000 0.924 32 L CB -1.433 40.649 42.059 0.038 0.000 1.831 32 L HN 1.210 nan 8.230 nan 0.000 1.001 33 G N -1.425 107.388 108.800 0.021 0.000 2.606 33 G HA2 0.722 4.682 3.960 -0.000 0.000 0.300 33 G HA3 0.722 4.682 3.960 -0.000 0.000 0.300 33 G C -1.104 173.772 174.900 -0.040 0.000 1.360 33 G CA -0.541 44.559 45.100 -0.000 0.000 0.783 33 G HN 0.149 nan 8.290 nan 0.000 0.484 34 R N -0.260 120.193 120.500 -0.078 0.000 3.090 34 R HA 0.476 4.816 4.340 -0.000 0.000 0.279 34 R C 0.036 176.240 176.300 -0.159 0.000 1.462 34 R CA 0.311 56.300 56.100 -0.185 0.000 1.044 34 R CB 0.490 30.604 30.300 -0.310 0.000 1.365 34 R HN 1.067 nan 8.270 nan 0.000 0.399 35 G N 1.613 110.370 108.800 -0.072 0.000 3.341 35 G HA2 0.194 4.153 3.960 -0.000 0.000 0.177 35 G HA3 0.194 4.153 3.960 -0.000 0.000 0.177 35 G C -0.928 174.023 174.900 0.086 0.000 1.236 35 G CA -0.431 44.668 45.100 -0.003 0.000 0.888 35 G HN 0.237 nan 8.290 nan 0.000 0.644 36 K N 2.720 123.159 120.400 0.064 0.000 2.183 36 K HA 0.360 4.680 4.320 -0.000 0.000 0.272 36 K C -2.167 174.457 176.600 0.041 0.000 1.113 36 K CA -2.157 54.176 56.287 0.076 0.000 0.949 36 K CB 0.492 33.008 32.500 0.026 0.000 1.365 36 K HN 0.058 nan 8.250 nan 0.000 0.420 37 P HA -0.180 nan 4.420 nan 0.000 0.247 37 P C -0.443 176.801 177.300 -0.094 0.000 1.103 37 P CA 0.388 63.502 63.100 0.022 0.000 0.797 37 P CB 0.537 32.222 31.700 -0.025 0.000 0.710 38 K N 2.155 122.435 120.400 -0.201 0.000 2.432 38 K HA -0.025 4.295 4.320 -0.000 0.000 0.196 38 K C 0.703 177.076 176.600 -0.379 0.000 1.038 38 K CA 0.652 56.757 56.287 -0.304 0.000 0.986 38 K CB 0.231 32.467 32.500 -0.439 0.000 0.782 38 K HN 0.663 nan 8.250 nan 0.000 0.485 39 D N -3.413 116.808 120.400 -0.298 0.000 2.683 39 D HA 0.079 4.719 4.640 -0.000 0.000 0.246 39 D C 0.475 176.728 176.300 -0.078 0.000 1.238 39 D CA 0.142 54.014 54.000 -0.214 0.000 0.759 39 D CB 0.586 41.175 40.800 -0.351 0.000 1.349 39 D HN -0.108 nan 8.370 nan 0.000 0.426 40 A N 1.790 124.585 122.820 -0.042 0.000 1.893 40 A HA -0.313 4.006 4.320 -0.000 0.000 0.222 40 A C 2.032 179.626 177.584 0.017 0.000 1.309 40 A CA 3.665 55.693 52.037 -0.016 0.000 0.681 40 A CB -1.728 17.270 19.000 -0.003 0.000 0.842 40 A HN 0.764 nan 8.150 nan 0.000 0.468 41 T N -0.715 113.882 114.554 0.071 0.000 2.649 41 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 41 T C 1.655 176.421 174.700 0.110 0.000 1.036 41 T CA 2.114 64.273 62.100 0.099 0.000 1.157 41 T CB -0.599 68.394 68.868 0.209 0.000 0.861 41 T HN 0.648 nan 8.240 nan 0.000 0.445 42 D N 0.476 120.978 120.400 0.169 0.000 2.178 42 D HA -0.093 4.546 4.640 -0.000 0.000 0.201 42 D C 2.251 178.606 176.300 0.092 0.000 0.980 42 D CA 0.869 54.953 54.000 0.140 0.000 0.842 42 D CB -0.183 40.635 40.800 0.031 0.000 0.948 42 D HN 0.495 nan 8.370 nan 0.000 0.472 43 R N -0.337 120.185 120.500 0.036 0.000 2.193 43 R HA -0.079 4.260 4.340 -0.000 0.000 0.229 43 R C 1.763 178.084 176.300 0.034 0.000 1.110 43 R CA 1.405 57.508 56.100 0.006 0.000 0.988 43 R CB -0.691 29.564 30.300 -0.075 0.000 0.871 43 R HN 0.220 nan 8.270 nan 0.000 0.458 44 c N 0.076 118.688 118.600 0.021 0.000 2.462 44 c HA -0.035 4.535 4.570 -0.000 0.000 0.278 44 c C 2.910 177.027 174.090 0.045 0.000 1.253 44 c CA 0.345 56.675 56.329 0.002 0.000 1.713 44 c CB -1.049 41.422 42.510 -0.066 0.000 2.049 44 c HN 0.697 nan 8.230 nan 0.000 0.477 45 c N -0.392 118.232 118.600 0.039 0.000 2.425 45 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 45 c C 2.575 176.747 174.090 0.137 0.000 1.280 45 c CA 0.914 57.274 56.329 0.052 0.000 1.744 45 c CB -1.692 40.839 42.510 0.034 0.000 1.989 45 c HN 0.687 nan 8.230 nan 0.000 0.491 46 Y N 1.707 122.010 120.300 0.005 0.000 2.097 46 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 46 Y C 2.432 178.330 175.900 -0.004 0.000 1.152 46 Y CA 1.693 59.794 58.100 0.000 0.000 1.136 46 Y CB -0.759 37.695 38.460 -0.010 0.000 0.975 46 Y HN 0.129 nan 8.280 nan 0.000 0.498 47 V N 0.462 120.586 119.914 0.350 0.000 2.490 47 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 47 V C 2.514 178.666 176.094 0.096 0.000 1.061 47 V CA 2.234 64.656 62.300 0.203 0.000 1.064 47 V CB -0.896 30.976 31.823 0.080 0.000 0.670 47 V HN 0.586 nan 8.190 nan 0.000 0.461 48 H N 1.037 120.087 119.070 -0.035 0.000 2.267 48 H HA -0.167 4.389 4.556 -0.001 0.000 0.297 48 H C 2.386 177.568 175.328 -0.243 0.000 1.080 48 H CA 2.082 58.023 56.048 -0.179 0.000 1.278 48 H CB 0.091 29.706 29.762 -0.246 0.000 1.365 48 H HN 0.349 nan 8.280 nan 0.000 0.489 49 K N 0.120 120.438 120.400 -0.137 0.000 2.089 49 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 49 K C 2.609 179.172 176.600 -0.062 0.000 1.048 49 K CA 1.455 57.664 56.287 -0.131 0.000 0.926 49 K CB -0.697 31.747 32.500 -0.092 0.000 0.714 49 K HN 0.348 nan 8.250 nan 0.000 0.448 50 c N 0.802 119.384 118.600 -0.029 0.000 2.432 50 c HA -0.137 4.432 4.570 -0.000 0.000 0.277 50 c C 3.126 177.227 174.090 0.018 0.000 1.249 50 c CA 0.345 56.686 56.329 0.020 0.000 1.725 50 c CB -1.054 41.507 42.510 0.085 0.000 2.028 50 c HN 0.668 nan 8.230 nan 0.000 0.477 51 c N -0.010 118.576 118.600 -0.024 0.000 2.396 51 c HA -0.190 4.380 4.570 -0.000 0.000 0.277 51 c C 2.608 176.744 174.090 0.077 0.000 1.231 51 c CA 1.166 57.487 56.329 -0.014 0.000 1.775 51 c CB -1.587 40.871 42.510 -0.087 0.000 2.036 51 c HN 0.660 nan 8.230 nan 0.000 0.484 52 Y N 1.268 121.469 120.300 -0.164 0.000 2.242 52 Y HA 0.077 4.626 4.550 -0.001 0.000 0.291 52 Y C 1.923 177.782 175.900 -0.069 0.000 1.137 52 Y CA 0.728 58.750 58.100 -0.129 0.000 1.181 52 Y CB -0.820 37.562 38.460 -0.129 0.000 0.989 52 Y HN 0.449 nan 8.280 nan 0.000 0.527 58 L N 2.845 124.055 121.223 -0.022 0.000 2.769 58 L HA -0.203 4.136 4.340 -0.000 0.000 0.293 58 L C 0.716 177.559 176.870 -0.046 0.000 1.224 58 L CA 0.832 55.640 54.840 -0.054 0.000 0.906 58 L CB 0.281 42.273 42.059 -0.113 0.000 1.193 58 L HN 0.585 nan 8.230 nan 0.000 0.488 59 T N 1.355 115.885 114.554 -0.040 0.000 3.499 59 T HA 0.051 4.401 4.350 -0.000 0.000 0.227 59 T C 1.449 176.130 174.700 -0.031 0.000 0.946 59 T CA 0.488 62.570 62.100 -0.029 0.000 1.368 59 T CB -0.102 68.754 68.868 -0.019 0.000 1.227 59 T HN 0.778 nan 8.240 nan 0.000 0.398 60 G N 1.274 110.058 108.800 -0.026 0.000 2.625 60 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.214 60 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.214 60 G C 0.822 175.707 174.900 -0.025 0.000 1.132 60 G CA 0.873 45.961 45.100 -0.021 0.000 0.782 60 G HN 0.722 nan 8.290 nan 0.000 0.538 68 P HA 0.002 nan 4.420 nan 0.000 0.223 68 P C 0.802 178.036 177.300 -0.111 0.000 1.151 68 P CA 1.052 63.870 63.100 -0.470 0.000 0.787 68 P CB 0.731 31.494 31.700 -1.562 0.000 0.788 69 K N -0.033 120.362 120.400 -0.009 0.000 2.190 69 K HA 0.059 4.379 4.320 -0.000 0.000 0.202 69 K C 2.365 179.038 176.600 0.122 0.000 1.045 69 K CA 1.324 57.679 56.287 0.113 0.000 0.976 69 K CB -0.020 32.546 32.500 0.111 0.000 0.849 69 K HN -0.134 nan 8.250 nan 0.000 0.468 70 K N 0.721 121.172 120.400 0.085 0.000 2.276 70 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 70 K C 0.317 176.970 176.600 0.087 0.000 1.052 70 K CA 0.824 57.169 56.287 0.098 0.000 0.984 70 K CB -0.367 32.174 32.500 0.068 0.000 0.836 70 K HN 0.108 nan 8.250 nan 0.000 0.490 71 D N 0.669 121.108 120.400 0.064 0.000 2.419 71 D HA 0.178 4.817 4.640 -0.000 0.000 0.236 71 D C -0.152 176.213 176.300 0.108 0.000 1.165 71 D CA 0.342 54.382 54.000 0.067 0.000 0.882 71 D CB 0.597 41.428 40.800 0.050 0.000 1.201 71 D HN 0.315 nan 8.370 nan 0.000 0.443 72 R N 1.039 121.590 120.500 0.086 0.000 2.621 72 R HA 0.451 4.791 4.340 -0.000 0.000 0.292 72 R C -0.800 175.580 176.300 0.133 0.000 0.969 72 R CA -0.925 55.209 56.100 0.057 0.000 0.887 72 R CB 1.499 31.766 30.300 -0.054 0.000 1.180 72 R HN 0.489 nan 8.270 nan 0.000 0.450 73 Y N -1.224 119.111 120.300 0.059 0.000 2.686 73 Y HA 0.733 5.283 4.550 -0.000 0.000 0.330 73 Y C -0.424 175.523 175.900 0.078 0.000 1.082 73 Y CA -1.389 56.752 58.100 0.068 0.000 1.158 73 Y CB 1.439 39.955 38.460 0.094 0.000 1.333 73 Y HN 0.460 nan 8.280 nan 0.000 0.519 74 S N 0.978 116.851 115.700 0.289 0.000 2.756 74 S HA 0.571 5.040 4.470 -0.000 0.000 0.303 74 S C -1.420 173.345 174.600 0.276 0.000 1.135 74 S CA -0.608 57.672 58.200 0.133 0.000 1.066 74 S CB -0.080 63.145 63.200 0.042 0.000 1.008 74 S HN 0.957 nan 8.310 nan 0.000 0.482 75 Y N 1.507 121.937 120.300 0.218 0.000 2.650 75 Y HA 0.889 5.439 4.550 -0.001 0.000 0.331 75 Y C -0.101 175.892 175.900 0.156 0.000 1.082 75 Y CA -0.746 57.487 58.100 0.221 0.000 1.171 75 Y CB 1.061 39.719 38.460 0.330 0.000 1.326 75 Y HN 0.769 nan 8.280 nan 0.000 0.513 76 S N 1.025 116.951 115.700 0.376 0.000 2.810 76 S HA 0.530 5.000 4.470 -0.000 0.000 0.315 76 S C -1.795 173.122 174.600 0.529 0.000 1.138 76 S CA -0.625 57.678 58.200 0.172 0.000 0.889 76 S CB 1.814 65.085 63.200 0.119 0.000 1.236 76 S HN 1.175 nan 8.310 nan 0.000 0.548 77 W N 3.315 124.711 121.300 0.161 0.000 2.162 77 W HA 0.356 5.016 4.660 0.000 0.000 0.292 77 W C -1.087 175.489 176.519 0.095 0.000 0.998 77 W CA -0.604 56.854 57.345 0.189 0.000 1.570 77 W CB 0.725 30.309 29.460 0.206 0.000 1.644 77 W HN 0.993 nan 8.180 nan 0.000 0.360 78 K N 2.024 122.323 120.400 -0.168 0.000 2.177 78 K HA 0.221 4.541 4.320 -0.000 0.000 0.238 78 K C 0.605 176.990 176.600 -0.358 0.000 1.015 78 K CA -0.698 55.471 56.287 -0.197 0.000 0.922 78 K CB 0.654 33.111 32.500 -0.070 0.000 1.127 78 K HN 0.196 nan 8.250 nan 0.000 0.469 79 D N 1.017 121.286 120.400 -0.219 0.000 2.808 79 D HA -0.215 4.424 4.640 -0.000 0.000 0.220 79 D C -0.574 175.524 176.300 -0.338 0.000 1.215 79 D CA 1.280 55.157 54.000 -0.206 0.000 0.608 79 D CB -0.417 40.301 40.800 -0.136 0.000 1.005 79 D HN 0.761 nan 8.370 nan 0.000 0.403 80 K N -0.810 119.248 120.400 -0.570 0.000 3.117 80 K HA -0.209 4.110 4.320 -0.000 0.000 0.269 80 K C -0.596 175.305 176.600 -1.165 0.000 1.098 80 K CA 1.336 57.129 56.287 -0.825 0.000 0.785 80 K CB -1.200 31.135 32.500 -0.274 0.000 1.242 80 K HN 0.459 nan 8.250 nan 0.000 0.491 81 T N -1.361 112.414 114.554 -1.299 0.000 2.853 81 T HA 0.547 4.897 4.350 -0.000 0.000 0.311 81 T C -0.885 173.590 174.700 -0.374 0.000 1.307 81 T CA -0.913 60.749 62.100 -0.730 0.000 1.019 81 T CB 0.896 69.565 68.868 -0.332 0.000 1.264 81 T HN 0.159 nan 8.240 nan 0.000 0.497 82 I N 3.574 124.142 120.570 -0.004 0.000 2.363 82 I HA 0.349 4.518 4.170 -0.000 0.000 0.292 82 I C 0.239 176.417 176.117 0.101 0.000 1.075 82 I CA -0.316 61.080 61.300 0.161 0.000 1.333 82 I CB 0.954 38.978 38.000 0.040 0.000 1.415 82 I HN 0.489 nan 8.210 nan 0.000 0.502 83 V N 5.133 125.174 119.914 0.210 0.000 2.378 83 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 83 V C 0.226 176.459 176.094 0.233 0.000 1.016 83 V CA -0.736 61.653 62.300 0.148 0.000 0.840 83 V CB 0.763 32.637 31.823 0.085 0.000 0.994 83 V HN 0.788 nan 8.190 nan 0.000 0.431 87 E N 0.806 121.065 120.200 0.099 0.000 2.318 87 E HA 0.095 4.445 4.350 -0.000 0.000 0.193 87 E C 1.618 178.249 176.600 0.051 0.000 0.998 87 E CA 0.663 57.117 56.400 0.090 0.000 0.859 87 E CB -0.335 29.442 29.700 0.129 0.000 0.812 87 E HN 0.455 nan 8.360 nan 0.000 0.492 88 N N -0.208 118.514 118.700 0.036 0.000 2.758 88 N HA -0.325 4.415 4.740 -0.000 0.000 0.245 88 N C 0.284 175.803 175.510 0.014 0.000 1.059 88 N CA 0.679 53.741 53.050 0.020 0.000 0.900 88 N CB -1.178 37.321 38.487 0.020 0.000 1.145 88 N HN 0.245 nan 8.380 nan 0.000 0.590 89 N N 0.140 118.851 118.700 0.018 0.000 2.571 89 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 89 N C 0.569 176.079 175.510 -0.000 0.000 1.154 89 N CA 0.973 54.030 53.050 0.013 0.000 0.907 89 N CB 0.195 38.696 38.487 0.022 0.000 0.977 89 N HN 0.280 nan 8.380 nan 0.000 0.449 90 S N -2.114 113.581 115.700 -0.007 0.000 1.539 90 S HA -0.331 4.139 4.470 -0.000 0.000 0.239 90 S C 1.386 175.971 174.600 -0.026 0.000 0.755 90 S CA 1.343 59.535 58.200 -0.014 0.000 1.322 90 S CB -1.706 61.488 63.200 -0.010 0.000 1.628 90 S HN 0.601 nan 8.310 nan 0.000 0.515 91 c N 1.440 120.025 118.600 -0.025 0.000 2.520 91 c HA 0.340 4.910 4.570 -0.000 0.000 0.291 91 c C 2.335 176.391 174.090 -0.058 0.000 1.364 91 c CA 0.824 57.128 56.329 -0.041 0.000 1.781 91 c CB -1.129 41.360 42.510 -0.035 0.000 2.171 91 c HN 0.597 nan 8.230 nan 0.000 0.516 92 L N 1.840 123.046 121.223 -0.029 0.000 2.046 92 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 92 L C 2.392 179.200 176.870 -0.104 0.000 1.077 92 L CA 1.914 56.737 54.840 -0.028 0.000 0.747 92 L CB -1.324 40.775 42.059 0.067 0.000 0.896 92 L HN 0.370 nan 8.230 nan 0.000 0.432 93 K N -0.258 120.108 120.400 -0.057 0.000 2.097 93 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 93 K C 2.049 178.584 176.600 -0.108 0.000 1.049 93 K CA 1.188 57.436 56.287 -0.066 0.000 0.933 93 K CB -0.042 32.444 32.500 -0.022 0.000 0.717 93 K HN 0.004 nan 8.250 nan 0.000 0.442 94 E N 0.091 120.234 120.200 -0.095 0.000 2.208 94 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 94 E C 1.629 178.152 176.600 -0.130 0.000 0.988 94 E CA 0.392 56.739 56.400 -0.089 0.000 0.828 94 E CB -0.214 29.450 29.700 -0.061 0.000 0.763 94 E HN 0.276 nan 8.360 nan 0.000 0.478 95 L N 0.252 121.356 121.223 -0.198 0.000 2.056 95 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 95 L C 2.478 179.098 176.870 -0.415 0.000 1.078 95 L CA 1.598 56.284 54.840 -0.255 0.000 0.749 95 L CB -1.242 40.656 42.059 -0.268 0.000 0.901 95 L HN 0.298 nan 8.230 nan 0.000 0.433 96 c N -0.053 118.099 118.600 -0.747 0.000 2.419 96 c HA -0.112 4.458 4.570 -0.000 0.000 0.281 96 c C 2.635 176.557 174.090 -0.280 0.000 1.336 96 c CA 0.773 56.580 56.329 -0.869 0.000 1.770 96 c CB -0.799 41.334 42.510 -0.628 0.000 1.929 96 c HN 0.576 nan 8.230 nan 0.000 0.509 97 E N -0.105 119.985 120.200 -0.183 0.000 2.046 97 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 97 E C 2.343 178.919 176.600 -0.040 0.000 0.982 97 E CA 1.504 57.853 56.400 -0.085 0.000 0.800 97 E CB -0.905 28.756 29.700 -0.065 0.000 0.756 97 E HN 0.740 nan 8.360 nan 0.000 0.449 98 c N 1.737 120.322 118.600 -0.024 0.000 2.401 98 c HA -0.154 4.416 4.570 -0.000 0.000 0.276 98 c C 2.207 176.362 174.090 0.108 0.000 1.233 98 c CA 1.001 57.340 56.329 0.017 0.000 1.753 98 c CB -0.774 41.780 42.510 0.074 0.000 2.029 98 c HN 0.401 nan 8.230 nan 0.000 0.478 99 D N 0.205 120.709 120.400 0.174 0.000 2.194 99 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 99 D C 2.118 178.467 176.300 0.080 0.000 0.964 99 D CA 0.961 55.115 54.000 0.257 0.000 0.846 99 D CB -0.485 40.512 40.800 0.329 0.000 0.962 99 D HN 0.629 nan 8.370 nan 0.000 0.490 100 K N 0.982 121.384 120.400 0.003 0.000 2.217 100 K HA 0.056 4.375 4.320 -0.000 0.000 0.202 100 K C 1.845 178.430 176.600 -0.025 0.000 1.051 100 K CA 1.098 57.354 56.287 -0.052 0.000 0.952 100 K CB 0.067 32.515 32.500 -0.087 0.000 0.736 100 K HN -0.019 nan 8.250 nan 0.000 0.453 101 A N 0.734 123.552 122.820 -0.003 0.000 1.970 101 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 101 A C 2.178 179.757 177.584 -0.009 0.000 1.170 101 A CA 1.108 53.142 52.037 -0.005 0.000 0.645 101 A CB -0.406 18.595 19.000 0.002 0.000 0.816 101 A HN 0.199 nan 8.150 nan 0.000 0.447 102 V N -0.397 119.525 119.914 0.015 0.000 2.649 102 V HA 0.010 4.130 4.120 -0.000 0.000 0.248 102 V C 2.677 178.686 176.094 -0.142 0.000 1.054 102 V CA 1.578 63.847 62.300 -0.052 0.000 1.073 102 V CB -0.354 31.433 31.823 -0.060 0.000 0.699 102 V HN 0.550 nan 8.190 nan 0.000 0.463 103 A N -0.146 122.608 122.820 -0.110 0.000 2.131 103 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 103 A C 2.014 179.530 177.584 -0.114 0.000 1.158 103 A CA 1.933 53.889 52.037 -0.135 0.000 0.665 103 A CB -0.420 18.535 19.000 -0.076 0.000 0.795 103 A HN 0.599 nan 8.150 nan 0.000 0.460 104 I N -1.726 118.798 120.570 -0.077 0.000 2.364 104 I HA -0.152 4.018 4.170 -0.000 0.000 0.241 104 I C 2.544 178.614 176.117 -0.078 0.000 1.082 104 I CA 0.807 62.074 61.300 -0.056 0.000 1.401 104 I CB -0.944 37.039 38.000 -0.029 0.000 1.126 104 I HN 0.455 nan 8.210 nan 0.000 0.429 105 c N 1.570 120.122 118.600 -0.079 0.000 2.397 105 c HA -0.176 4.394 4.570 -0.000 0.000 0.286 105 c C 2.694 176.715 174.090 -0.115 0.000 1.308 105 c CA 0.774 57.056 56.329 -0.077 0.000 1.805 105 c CB -1.058 41.414 42.510 -0.064 0.000 1.952 105 c HN 0.339 nan 8.230 nan 0.000 0.518 106 L N 1.810 122.915 121.223 -0.196 0.000 1.982 106 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 106 L C 2.825 179.591 176.870 -0.174 0.000 1.078 106 L CA 2.559 57.217 54.840 -0.304 0.000 0.749 106 L CB -1.554 40.128 42.059 -0.629 0.000 0.894 106 L HN 0.488 nan 8.230 nan 0.000 0.436 107 R N 0.077 120.495 120.500 -0.138 0.000 2.103 107 R HA -0.213 4.126 4.340 -0.000 0.000 0.242 107 R C 1.998 178.278 176.300 -0.033 0.000 1.142 107 R CA 1.975 58.039 56.100 -0.060 0.000 0.960 107 R CB -0.905 29.376 30.300 -0.032 0.000 0.858 107 R HN 0.419 nan 8.270 nan 0.000 0.439 108 E N 0.083 120.260 120.200 -0.038 0.000 2.171 108 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 108 E C 0.920 177.514 176.600 -0.011 0.000 0.997 108 E CA 1.446 57.834 56.400 -0.021 0.000 0.810 108 E CB 0.020 29.703 29.700 -0.027 0.000 0.738 108 E HN 0.452 nan 8.360 nan 0.000 0.467 109 N N -0.092 118.599 118.700 -0.015 0.000 2.236 109 N HA 0.019 4.758 4.740 -0.000 0.000 0.196 109 N C 1.415 176.952 175.510 0.045 0.000 1.114 109 N CA -0.063 52.996 53.050 0.014 0.000 0.859 109 N CB 0.186 38.681 38.487 0.013 0.000 0.982 109 N HN 0.220 nan 8.380 nan 0.000 0.493 110 L N 1.455 122.690 121.223 0.020 0.000 2.211 110 L HA -0.285 4.054 4.340 -0.000 0.000 0.216 110 L C 1.797 178.706 176.870 0.065 0.000 1.092 110 L CA 1.653 56.508 54.840 0.024 0.000 0.767 110 L CB -0.174 41.881 42.059 -0.006 0.000 0.894 110 L HN 0.318 nan 8.230 nan 0.000 0.437 111 N N -2.577 116.158 118.700 0.058 0.000 2.331 111 N HA -0.174 4.566 4.740 -0.000 0.000 0.180 111 N C 1.298 176.862 175.510 0.090 0.000 1.019 111 N CA 1.497 54.586 53.050 0.064 0.000 0.881 111 N CB -0.050 38.462 38.487 0.042 0.000 0.972 111 N HN -0.013 nan 8.380 nan 0.000 0.435 112 T N -0.919 113.699 114.554 0.105 0.000 3.182 112 T HA 0.089 4.439 4.350 -0.000 0.000 0.277 112 T C -0.980 173.816 174.700 0.161 0.000 1.013 112 T CA -0.674 61.490 62.100 0.107 0.000 0.900 112 T CB -0.658 68.250 68.868 0.066 0.000 1.098 112 T HN 0.367 nan 8.240 nan 0.000 0.543 113 Y N 3.902 124.236 120.300 0.055 0.000 2.677 113 Y HA 0.220 4.769 4.550 -0.001 0.000 0.335 113 Y C 0.363 176.360 175.900 0.163 0.000 1.162 113 Y CA -0.520 57.627 58.100 0.080 0.000 1.483 113 Y CB 0.164 38.602 38.460 -0.038 0.000 1.209 113 Y HN 0.206 nan 8.280 nan 0.000 0.528 114 N N 6.437 125.064 118.700 -0.123 0.000 2.444 114 N HA 0.075 4.814 4.740 -0.000 0.000 0.262 114 N C 0.466 175.863 175.510 -0.189 0.000 0.974 114 N CA -0.511 52.482 53.050 -0.096 0.000 0.933 114 N CB 1.478 40.008 38.487 0.072 0.000 1.137 114 N HN 0.930 nan 8.380 nan 0.000 0.498 115 K N 2.841 123.098 120.400 -0.238 0.000 2.385 115 K HA -0.176 4.144 4.320 -0.000 0.000 0.202 115 K C 1.379 177.955 176.600 -0.041 0.000 1.044 115 K CA 1.280 57.493 56.287 -0.123 0.000 0.933 115 K CB 0.184 32.696 32.500 0.020 0.000 0.744 115 K HN 0.467 nan 8.250 nan 0.000 0.479 116 K N -0.200 120.181 120.400 -0.032 0.000 2.103 116 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 116 K C 1.054 177.490 176.600 -0.272 0.000 1.048 116 K CA 1.444 57.648 56.287 -0.139 0.000 0.930 116 K CB -0.115 32.264 32.500 -0.202 0.000 0.716 116 K HN 0.339 nan 8.250 nan 0.000 0.444 117 Y N 0.315 120.465 120.300 -0.249 0.000 2.495 117 Y HA 0.176 4.725 4.550 -0.001 0.000 0.293 117 Y C 1.768 177.601 175.900 -0.111 0.000 1.186 117 Y CA -0.203 57.706 58.100 -0.317 0.000 1.266 117 Y CB -0.159 37.652 38.460 -1.082 0.000 1.101 117 Y HN -0.052 nan 8.280 nan 0.000 0.517 118 R N -0.069 120.473 120.500 0.071 0.000 2.200 118 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 118 R C -0.543 175.473 176.300 -0.475 0.000 1.127 118 R CA 1.356 57.389 56.100 -0.111 0.000 0.989 118 R CB 0.046 30.156 30.300 -0.317 0.000 0.869 118 R HN 0.378 nan 8.270 nan 0.000 0.459 119 Y N -1.854 118.525 120.300 0.131 0.000 2.712 119 Y HA 0.146 4.696 4.550 0.000 0.000 0.287 119 Y C -0.936 174.983 175.900 0.032 0.000 0.944 119 Y CA -1.153 56.999 58.100 0.087 0.000 1.122 119 Y CB -0.337 38.142 38.460 0.031 0.000 1.182 119 Y HN -0.078 nan 8.280 nan 0.000 0.632 120 Y N 1.160 121.514 120.300 0.090 0.000 2.903 120 Y HA -0.049 4.500 4.550 -0.000 0.000 0.338 120 Y C 0.453 176.379 175.900 0.044 0.000 1.265 120 Y CA 0.002 58.119 58.100 0.029 0.000 1.532 120 Y CB 0.556 39.040 38.460 0.041 0.000 1.293 120 Y HN 0.361 nan 8.280 nan 0.000 0.609 121 L N 6.835 127.406 121.223 -1.086 0.000 2.574 121 L HA -0.030 4.310 4.340 -0.000 0.000 0.281 121 L C 1.174 177.989 176.870 -0.092 0.000 1.212 121 L CA 0.386 54.905 54.840 -0.534 0.000 1.082 121 L CB -0.303 41.385 42.059 -0.618 0.000 1.362 121 L HN 0.675 nan 8.230 nan 0.000 0.451 122 K N 3.933 124.374 120.400 0.068 0.000 2.013 122 K HA -0.212 4.108 4.320 -0.000 0.000 0.225 122 K C -0.466 176.213 176.600 0.132 0.000 1.056 122 K CA 2.350 58.727 56.287 0.149 0.000 0.971 122 K CB -1.383 31.173 32.500 0.093 0.000 0.731 122 K HN 0.440 nan 8.250 nan 0.000 0.450 123 P HA -0.082 nan 4.420 nan 0.000 0.223 123 P C 0.525 177.870 177.300 0.075 0.000 1.144 123 P CA 1.306 64.440 63.100 0.057 0.000 0.783 123 P CB -0.313 31.402 31.700 0.026 0.000 0.771 124 L N -0.719 120.561 121.223 0.094 0.000 2.873 124 L HA 0.371 4.711 4.340 -0.000 0.000 0.236 124 L C 0.707 177.735 176.870 0.264 0.000 1.375 124 L CA -0.145 54.775 54.840 0.134 0.000 1.239 124 L CB -1.797 nan 42.059 nan 0.000 1.603 124 L HN 0.039 nan 8.230 nan 0.000 0.430 129 K N 0.127 120.548 120.400 0.035 0.000 2.090 129 K HA 0.868 5.188 4.320 -0.000 0.000 0.249 129 K C 0.081 176.711 176.600 0.051 0.000 0.995 129 K CA 0.346 56.652 56.287 0.032 0.000 0.914 129 K CB 1.735 34.250 32.500 0.024 0.000 1.057 129 K HN 1.158 nan 8.250 nan 0.000 0.462 130 A N 1.738 124.584 122.820 0.042 0.000 2.282 130 A HA 0.364 4.684 4.320 -0.000 0.000 0.319 130 A C -0.632 177.018 177.584 0.111 0.000 1.121 130 A CA -0.675 51.431 52.037 0.115 0.000 0.836 130 A CB 0.176 19.194 19.000 0.030 0.000 1.146 130 A HN 0.846 nan 8.150 nan 0.000 0.494 131 D N 0.482 120.990 120.400 0.179 0.000 2.372 131 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 131 D C 0.814 177.189 176.300 0.124 0.000 1.297 131 D CA 0.532 54.607 54.000 0.124 0.000 0.958 131 D CB 0.477 41.341 40.800 0.107 0.000 1.114 131 D HN 0.692 nan 8.370 nan 0.000 0.496 132 A N -0.043 122.827 122.820 0.083 0.000 2.346 132 A HA 0.131 4.451 4.320 -0.000 0.000 0.255 132 A C 0.556 178.207 177.584 0.112 0.000 1.113 132 A CA -0.375 51.705 52.037 0.070 0.000 0.798 132 A CB 0.090 19.117 19.000 0.046 0.000 1.073 132 A HN 0.696 nan 8.150 nan 0.000 0.502 133 c N 0.000 118.655 118.600 0.091 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.408 56.329 0.132 0.000 1.963 133 c CB 0.000 42.559 42.510 0.082 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568