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 1dnu_1_B DATA FIRST_RESID 1 DATA SEQUENCE cPEQDKYRTI TGMcNNRRSP TLGASNRAFV RWLPAEYEDG FSLPYGWTPG DATA SEQUENCE VKRNGFPVAL ARAVSNEIVR FPTDQLTPDQ ERSLMFMQWG QLLDHDLDFT DATA SEQUENCE PEPA 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.092 174.090 0.003 0.000 1.270 1 c CA 0.000 56.332 56.329 0.005 0.000 1.963 1 c CB 0.000 42.513 42.510 0.005 0.000 2.134 2 P HA 0.181 nan 4.420 nan 0.000 0.266 2 P C 0.880 178.179 177.300 -0.002 0.000 1.195 2 P CA 0.139 63.240 63.100 0.001 0.000 0.768 2 P CB 0.666 32.367 31.700 0.002 0.000 0.838 3 E N 1.071 121.269 120.200 -0.003 0.000 2.118 3 E HA -0.215 4.135 4.350 0.001 0.000 0.195 3 E C 0.409 177.003 176.600 -0.009 0.000 0.992 3 E CA 1.086 57.483 56.400 -0.005 0.000 0.804 3 E CB 0.330 30.027 29.700 -0.005 0.000 0.741 3 E HN 0.546 nan 8.360 nan 0.000 0.458 4 Q N 0.165 119.957 119.800 -0.013 0.000 2.389 4 Q HA 0.217 4.558 4.340 0.001 0.000 0.277 4 Q C -1.845 174.138 176.000 -0.028 0.000 1.082 4 Q CA -0.805 54.985 55.803 -0.023 0.000 0.810 4 Q CB 1.784 30.507 28.738 -0.025 0.000 1.374 4 Q HN 0.046 nan 8.270 nan 0.000 0.422 5 D N 0.718 121.092 120.400 -0.044 0.000 2.744 5 D HA 0.364 5.005 4.640 0.001 0.000 0.304 5 D C -0.471 175.751 176.300 -0.129 0.000 1.179 5 D CA -0.608 53.357 54.000 -0.058 0.000 1.024 5 D CB 1.134 41.917 40.800 -0.027 0.000 1.453 5 D HN 0.553 nan 8.370 nan 0.000 0.529 6 K N -1.743 118.529 120.400 -0.214 0.000 2.511 6 K HA 0.243 4.564 4.320 0.001 0.000 0.206 6 K C -0.542 175.605 176.600 -0.756 0.000 1.333 6 K CA 0.143 56.122 56.287 -0.513 0.000 0.957 6 K CB 0.750 32.842 32.500 -0.680 0.000 1.172 6 K HN 0.289 nan 8.250 nan 0.000 0.547 7 Y N 0.499 120.805 120.300 0.010 0.000 2.677 7 Y HA 0.405 4.956 4.550 0.001 0.000 0.334 7 Y C -0.287 175.619 175.900 0.011 0.000 1.154 7 Y CA -1.541 56.565 58.100 0.011 0.000 1.070 7 Y CB 0.824 39.290 38.460 0.010 0.000 1.294 7 Y HN -0.325 nan 8.280 nan 0.000 0.475 8 R N 0.557 121.181 120.500 0.207 0.000 2.643 8 R HA 0.290 4.630 4.340 0.001 0.000 0.270 8 R C 0.028 176.388 176.300 0.100 0.000 1.061 8 R CA 0.007 56.175 56.100 0.113 0.000 1.107 8 R CB 0.307 30.659 30.300 0.087 0.000 0.999 8 R HN 0.781 nan 8.270 nan 0.000 0.460 9 T N -0.768 113.824 114.554 0.065 0.000 2.828 9 T HA 0.118 4.469 4.350 0.001 0.000 0.290 9 T C 1.564 176.285 174.700 0.035 0.000 1.019 9 T CA -0.874 61.255 62.100 0.048 0.000 1.031 9 T CB 0.672 69.560 68.868 0.033 0.000 1.001 9 T HN 0.297 nan 8.240 nan 0.000 0.531 10 I N 1.689 122.273 120.570 0.023 0.000 2.353 10 I HA -0.096 4.075 4.170 0.001 0.000 0.248 10 I C 2.846 178.969 176.117 0.009 0.000 1.119 10 I CA 1.883 63.190 61.300 0.012 0.000 1.417 10 I CB -1.563 36.440 38.000 0.004 0.000 1.078 10 I HN 0.988 nan 8.210 nan 0.000 0.421 11 T N -2.222 112.337 114.554 0.009 0.000 3.067 11 T HA 0.165 4.516 4.350 0.001 0.000 0.261 11 T C 1.634 176.338 174.700 0.006 0.000 1.110 11 T CA 0.864 62.966 62.100 0.003 0.000 1.113 11 T CB 0.147 69.015 68.868 -0.001 0.000 0.917 11 T HN 0.467 nan 8.240 nan 0.000 0.499 12 G N 0.921 109.730 108.800 0.014 0.000 2.195 12 G HA2 -0.276 3.685 3.960 0.001 0.000 0.246 12 G HA3 -0.276 3.685 3.960 0.001 0.000 0.246 12 G C 0.016 174.925 174.900 0.015 0.000 0.984 12 G CA 0.144 45.255 45.100 0.017 0.000 0.633 12 G HN 0.768 nan 8.290 nan 0.000 0.525 13 M N 0.767 120.373 119.600 0.011 0.000 2.250 13 M HA 0.446 4.926 4.480 0.001 0.000 0.337 13 M C 1.599 177.908 176.300 0.014 0.000 1.161 13 M CA 1.325 56.630 55.300 0.009 0.000 1.088 13 M CB -0.056 32.548 32.600 0.006 0.000 1.639 13 M HN 1.041 nan 8.290 nan 0.000 0.447 14 c N 2.418 121.026 118.600 0.013 0.000 4.784 14 c HA -0.200 4.370 4.570 0.001 0.000 0.261 14 c C 2.107 176.207 174.090 0.016 0.000 1.492 14 c CA 0.699 57.036 56.329 0.013 0.000 1.622 14 c CB -3.238 39.279 42.510 0.013 0.000 1.855 14 c HN 1.050 nan 8.230 nan 0.000 0.662 15 N N 1.797 120.509 118.700 0.020 0.000 2.043 15 N HA -0.130 4.610 4.740 0.001 0.000 0.193 15 N C 0.427 175.949 175.510 0.021 0.000 1.037 15 N CA 1.584 54.648 53.050 0.023 0.000 0.851 15 N CB -0.193 38.311 38.487 0.028 0.000 1.027 15 N HN 0.814 nan 8.380 nan 0.000 0.422 16 N N 0.793 119.506 118.700 0.021 0.000 2.439 16 N HA 0.095 4.836 4.740 0.001 0.000 0.249 16 N C 0.555 176.074 175.510 0.016 0.000 1.003 16 N CA -0.155 52.907 53.050 0.020 0.000 0.942 16 N CB 0.704 39.205 38.487 0.024 0.000 1.115 16 N HN 0.185 nan 8.380 nan 0.000 0.505 17 R N 2.331 122.839 120.500 0.013 0.000 2.115 17 R HA 0.050 4.390 4.340 0.001 0.000 0.226 17 R C 1.714 178.020 176.300 0.010 0.000 1.100 17 R CA 0.933 57.039 56.100 0.010 0.000 0.980 17 R CB 0.268 30.572 30.300 0.007 0.000 0.875 17 R HN 0.509 nan 8.270 nan 0.000 0.445 18 R N -0.493 120.014 120.500 0.011 0.000 2.115 18 R HA 0.030 4.370 4.340 0.001 0.000 0.226 18 R C 0.693 177.001 176.300 0.012 0.000 1.100 18 R CA 0.842 56.949 56.100 0.011 0.000 0.980 18 R CB 0.157 30.464 30.300 0.013 0.000 0.875 18 R HN -0.088 nan 8.270 nan 0.000 0.445 19 S N 0.418 116.127 115.700 0.014 0.000 2.216 19 S HA 0.232 4.703 4.470 0.001 0.000 0.156 19 S C -2.043 172.565 174.600 0.014 0.000 1.665 19 S CA -1.461 56.747 58.200 0.015 0.000 1.262 19 S CB 1.060 64.272 63.200 0.019 0.000 1.207 19 S HN -0.018 nan 8.310 nan 0.000 0.427 20 P HA -0.120 nan 4.420 nan 0.000 0.222 20 P C 1.297 178.602 177.300 0.007 0.000 1.142 20 P CA 1.237 64.343 63.100 0.009 0.000 0.788 20 P CB -0.383 31.321 31.700 0.007 0.000 0.767 21 T N -3.629 110.928 114.554 0.004 0.000 3.100 21 T HA 0.103 4.453 4.350 0.001 0.000 0.253 21 T C 0.900 175.600 174.700 -0.000 0.000 1.118 21 T CA -0.199 61.900 62.100 -0.002 0.000 1.058 21 T CB -0.781 68.082 68.868 -0.009 0.000 0.953 21 T HN -0.027 nan 8.240 nan 0.000 0.515 22 L N 2.054 123.284 121.223 0.010 0.000 2.500 22 L HA 0.398 4.738 4.340 0.001 0.000 0.272 22 L C 1.664 178.546 176.870 0.019 0.000 1.149 22 L CA 0.868 55.719 54.840 0.018 0.000 0.897 22 L CB -0.124 41.953 42.059 0.031 0.000 1.178 22 L HN 0.592 nan 8.230 nan 0.000 0.473 23 G N 2.339 111.148 108.800 0.014 0.000 2.176 23 G HA2 -0.258 3.702 3.960 0.001 0.000 0.253 23 G HA3 -0.258 3.702 3.960 0.001 0.000 0.253 23 G C 0.399 175.301 174.900 0.002 0.000 0.979 23 G CA 0.020 45.130 45.100 0.016 0.000 0.641 23 G HN 0.899 nan 8.290 nan 0.000 0.530 24 A N 0.420 123.235 122.820 -0.008 0.000 2.351 24 A HA 0.759 5.080 4.320 0.001 0.000 0.257 24 A C 1.083 178.646 177.584 -0.035 0.000 1.087 24 A CA 0.913 52.942 52.037 -0.014 0.000 0.798 24 A CB 0.412 19.405 19.000 -0.011 0.000 1.033 24 A HN 1.958 nan 8.150 nan 0.000 0.488 25 S N 1.660 117.342 115.700 -0.031 0.000 2.579 25 S HA 0.208 4.678 4.470 0.001 0.000 0.275 25 S C 0.275 174.839 174.600 -0.060 0.000 1.345 25 S CA -0.040 58.134 58.200 -0.044 0.000 1.031 25 S CB 0.099 63.286 63.200 -0.021 0.000 0.892 25 S HN 0.817 nan 8.310 nan 0.000 0.529 26 N N 1.051 119.701 118.700 -0.084 0.000 2.727 26 N HA -0.126 4.615 4.740 0.001 0.000 0.251 26 N C -0.946 174.500 175.510 -0.106 0.000 1.040 26 N CA 0.734 53.729 53.050 -0.092 0.000 0.712 26 N CB -0.810 37.646 38.487 -0.051 0.000 0.912 26 N HN 0.592 nan 8.380 nan 0.000 0.545 27 R N -0.331 120.075 120.500 -0.157 0.000 2.795 27 R HA 0.685 5.025 4.340 0.001 0.000 0.275 27 R C -0.032 176.130 176.300 -0.230 0.000 0.981 27 R CA -0.597 55.416 56.100 -0.145 0.000 0.917 27 R CB 1.178 31.416 30.300 -0.104 0.000 1.202 27 R HN 0.193 nan 8.270 nan 0.000 0.469 28 A N 2.154 124.879 122.820 -0.158 0.000 2.498 28 A HA 0.338 4.658 4.320 0.001 0.000 0.239 28 A C -0.232 177.258 177.584 -0.156 0.000 1.068 28 A CA -0.008 51.937 52.037 -0.152 0.000 0.766 28 A CB -0.211 18.766 19.000 -0.039 0.000 1.003 28 A HN 0.498 nan 8.150 nan 0.000 0.497 29 F N 1.019 120.938 119.950 -0.052 0.000 2.545 29 F HA 0.237 4.765 4.527 0.001 0.000 0.348 29 F C 1.043 176.799 175.800 -0.073 0.000 1.163 29 F CA 0.589 58.542 58.000 -0.079 0.000 1.331 29 F CB 0.594 39.527 39.000 -0.111 0.000 1.138 29 F HN 0.389 nan 8.300 nan 0.000 0.602 30 V N 4.027 124.010 119.914 0.115 0.000 2.881 30 V HA 0.343 4.463 4.120 0.001 0.000 0.303 30 V C -0.078 175.997 176.094 -0.032 0.000 1.070 30 V CA -0.643 61.687 62.300 0.050 0.000 1.074 30 V CB 1.037 32.901 31.823 0.067 0.000 1.012 30 V HN 0.650 nan 8.190 nan 0.000 0.482 31 R N 4.726 125.236 120.500 0.017 0.000 2.445 31 R HA 0.267 4.607 4.340 0.001 0.000 0.308 31 R C -0.314 176.071 176.300 0.142 0.000 0.961 31 R CA -0.562 55.535 56.100 -0.005 0.000 0.862 31 R CB 1.278 31.599 30.300 0.036 0.000 1.144 31 R HN 0.816 nan 8.270 nan 0.000 0.447 32 W N 2.391 123.697 121.300 0.010 0.000 3.003 32 W HA 0.210 4.870 4.660 -0.001 0.000 0.257 32 W C 0.169 176.690 176.519 0.003 0.000 1.308 32 W CA 0.184 57.533 57.345 0.007 0.000 1.529 32 W CB -0.040 29.421 29.460 0.002 0.000 1.115 32 W HN 0.338 nan 8.180 nan 0.000 0.659 33 L N -0.508 120.833 121.223 0.196 0.000 2.415 33 L HA 0.378 4.718 4.340 0.001 0.000 0.256 33 L C -2.189 174.722 176.870 0.069 0.000 1.010 33 L CA -2.058 52.849 54.840 0.111 0.000 0.826 33 L CB 1.750 43.860 42.059 0.085 0.000 1.405 33 L HN -0.506 nan 8.230 nan 0.000 0.410 34 P HA 0.163 nan 4.420 nan 0.000 0.268 34 P C -0.728 176.578 177.300 0.009 0.000 1.205 34 P CA -0.184 62.942 63.100 0.043 0.000 0.771 34 P CB 0.678 32.406 31.700 0.047 0.000 0.858 35 A N 2.804 125.620 122.820 -0.006 0.000 2.425 35 A HA 0.170 4.490 4.320 0.001 0.000 0.242 35 A C 0.030 177.531 177.584 -0.138 0.000 1.077 35 A CA -0.079 51.884 52.037 -0.123 0.000 0.781 35 A CB 0.026 18.948 19.000 -0.129 0.000 1.020 35 A HN 0.585 nan 8.150 nan 0.000 0.494 36 E N 0.538 120.572 120.200 -0.277 0.000 2.267 36 E HA 0.434 4.784 4.350 0.001 0.000 0.248 36 E C -1.847 174.593 176.600 -0.266 0.000 0.899 36 E CA -0.020 56.315 56.400 -0.110 0.000 0.764 36 E CB 1.226 30.959 29.700 0.054 0.000 1.227 36 E HN 0.604 nan 8.360 nan 0.000 0.421 37 Y N 0.506 120.739 120.300 -0.112 0.000 2.562 37 Y HA 0.132 4.682 4.550 0.000 0.000 0.343 37 Y C 1.553 177.038 175.900 -0.692 0.000 1.025 37 Y CA -0.900 56.964 58.100 -0.392 0.000 1.082 37 Y CB 1.387 39.648 38.460 -0.331 0.000 1.264 37 Y HN 0.473 nan 8.280 nan 0.000 0.478 38 E N 0.638 120.365 120.200 -0.789 0.000 2.097 38 E HA -0.258 4.092 4.350 0.001 0.000 0.196 38 E C 0.548 176.955 176.600 -0.321 0.000 1.000 38 E CA 2.067 58.018 56.400 -0.747 0.000 0.804 38 E CB 0.100 29.534 29.700 -0.444 0.000 0.740 38 E HN 0.841 nan 8.360 nan 0.000 0.454 39 D N -2.269 117.920 120.400 -0.351 0.000 2.363 39 D HA 0.102 4.743 4.640 0.001 0.000 0.214 39 D C 1.200 177.379 176.300 -0.202 0.000 1.093 39 D CA 0.739 54.553 54.000 -0.309 0.000 0.837 39 D CB 0.625 41.094 40.800 -0.553 0.000 0.948 39 D HN 0.349 nan 8.370 nan 0.000 0.507 40 G N 0.706 109.438 108.800 -0.113 0.000 2.299 40 G HA2 -0.337 3.624 3.960 0.001 0.000 0.237 40 G HA3 -0.337 3.624 3.960 0.001 0.000 0.237 40 G C 0.630 175.651 174.900 0.202 0.000 1.027 40 G CA 0.375 45.530 45.100 0.091 0.000 0.619 40 G HN 0.521 nan 8.290 nan 0.000 0.513 41 F N -2.177 117.780 119.950 0.012 0.000 2.925 41 F HA 0.713 5.240 4.527 0.001 0.000 0.359 41 F C 1.348 176.918 175.800 -0.383 0.000 1.038 41 F CA 0.910 58.882 58.000 -0.048 0.000 1.130 41 F CB 0.208 39.167 39.000 -0.069 0.000 1.093 41 F HN 0.336 nan 8.300 nan 0.000 0.561 42 S N -0.237 114.789 115.700 -1.123 0.000 3.369 42 S HA 0.415 4.885 4.470 0.001 0.000 0.251 42 S C -0.044 173.864 174.600 -1.153 0.000 1.093 42 S CA -0.196 57.319 58.200 -1.142 0.000 0.952 42 S CB -0.393 62.398 63.200 -0.683 0.000 0.965 42 S HN 0.115 nan 8.310 nan 0.000 0.436 43 L N 4.482 125.161 121.223 -0.906 0.000 2.367 43 L HA 0.419 4.759 4.340 0.001 0.000 0.275 43 L C -2.245 174.423 176.870 -0.336 0.000 1.129 43 L CA -1.894 52.514 54.840 -0.721 0.000 0.839 43 L CB 0.800 42.428 42.059 -0.718 0.000 1.133 43 L HN 0.280 nan 8.230 nan 0.000 0.453 44 P HA 0.008 nan 4.420 nan 0.000 0.275 44 P C -0.968 176.383 177.300 0.085 0.000 1.228 44 P CA -0.254 62.908 63.100 0.104 0.000 0.786 44 P CB 0.460 32.268 31.700 0.180 0.000 0.927 45 Y N 0.682 121.069 120.300 0.144 0.000 2.610 45 Y HA 0.229 4.779 4.550 0.000 0.000 0.332 45 Y C 2.068 178.047 175.900 0.131 0.000 1.201 45 Y CA 1.966 60.136 58.100 0.116 0.000 1.465 45 Y CB -0.019 38.482 38.460 0.068 0.000 1.283 45 Y HN 0.807 nan 8.280 nan 0.000 0.563 46 G N 2.391 111.376 108.800 0.308 0.000 2.213 46 G HA2 -0.282 3.678 3.960 0.001 0.000 0.236 46 G HA3 -0.282 3.678 3.960 0.001 0.000 0.236 46 G C 1.029 176.028 174.900 0.165 0.000 0.991 46 G CA 0.241 45.458 45.100 0.196 0.000 0.629 46 G HN 0.815 nan 8.290 nan 0.000 0.517 47 W N 1.695 123.013 121.300 0.029 0.000 2.378 47 W HA 0.090 4.751 4.660 0.001 0.000 0.313 47 W C 0.163 176.679 176.519 -0.005 0.000 1.197 47 W CA 1.923 59.264 57.345 -0.006 0.000 1.304 47 W CB -0.192 29.239 29.460 -0.048 0.000 1.148 47 W HN 0.206 nan 8.180 nan 0.000 0.494 48 T N 2.760 117.425 114.554 0.186 0.000 2.749 48 T HA 0.265 4.615 4.350 0.001 0.000 0.287 48 T C -2.479 172.247 174.700 0.043 0.000 0.970 48 T CA -1.086 61.071 62.100 0.094 0.000 0.980 48 T CB 1.416 70.385 68.868 0.169 0.000 0.924 48 T HN -0.211 nan 8.240 nan 0.000 0.456 49 P HA 0.172 nan 4.420 nan 0.000 0.258 49 P C 1.111 178.425 177.300 0.024 0.000 1.172 49 P CA 1.041 64.139 63.100 -0.003 0.000 0.762 49 P CB 0.148 31.834 31.700 -0.024 0.000 0.764 50 G N 1.707 110.527 108.800 0.032 0.000 2.225 50 G HA2 -0.239 3.721 3.960 0.001 0.000 0.254 50 G HA3 -0.239 3.721 3.960 0.001 0.000 0.254 50 G C 0.161 175.094 174.900 0.054 0.000 0.988 50 G CA -0.119 45.003 45.100 0.036 0.000 0.625 50 G HN 0.535 nan 8.290 nan 0.000 0.527 51 V N 2.543 122.504 119.914 0.079 0.000 2.427 51 V HA 0.322 4.443 4.120 0.001 0.000 0.268 51 V C 0.948 177.125 176.094 0.139 0.000 1.046 51 V CA 0.058 62.422 62.300 0.107 0.000 0.970 51 V CB 1.028 32.927 31.823 0.126 0.000 1.001 51 V HN 0.367 nan 8.190 nan 0.000 0.476 52 K N 4.212 124.676 120.400 0.108 0.000 2.107 52 K HA 0.489 4.809 4.320 0.001 0.000 0.251 52 K C 0.117 176.781 176.600 0.107 0.000 1.012 52 K CA -0.706 55.632 56.287 0.086 0.000 0.920 52 K CB 1.078 33.591 32.500 0.021 0.000 1.033 52 K HN 0.524 nan 8.250 nan 0.000 0.478 53 R N 1.711 122.195 120.500 -0.025 0.000 2.310 53 R HA 0.067 4.407 4.340 0.001 0.000 0.324 53 R C -0.543 175.690 176.300 -0.112 0.000 0.955 53 R CA -0.027 55.903 56.100 -0.284 0.000 0.830 53 R CB 0.230 30.070 30.300 -0.767 0.000 1.154 53 R HN 0.895 nan 8.270 nan 0.000 0.458 54 N N 3.047 121.713 118.700 -0.055 0.000 2.716 54 N HA -0.256 4.484 4.740 0.001 0.000 0.250 54 N C 0.404 175.935 175.510 0.034 0.000 1.033 54 N CA 0.847 53.904 53.050 0.012 0.000 0.727 54 N CB -0.543 37.953 38.487 0.016 0.000 0.950 54 N HN 1.095 nan 8.380 nan 0.000 0.541 55 G N -2.057 106.696 108.800 -0.079 0.000 2.175 55 G HA2 -0.275 3.685 3.960 0.001 0.000 0.244 55 G HA3 -0.275 3.685 3.960 0.001 0.000 0.244 55 G C -0.125 174.392 174.900 -0.638 0.000 0.982 55 G CA 0.366 45.264 45.100 -0.336 0.000 0.641 55 G HN 0.373 nan 8.290 nan 0.000 0.527 56 F N 0.412 120.340 119.950 -0.036 0.000 2.588 56 F HA 0.622 5.149 4.527 0.000 0.000 0.314 56 F C -2.309 173.473 175.800 -0.031 0.000 1.069 56 F CA -2.502 55.479 58.000 -0.032 0.000 0.931 56 F CB 1.956 40.931 39.000 -0.041 0.000 1.260 56 F HN -0.205 nan 8.300 nan 0.000 0.465 57 P HA 0.101 nan 4.420 nan 0.000 0.268 57 P C -0.792 176.559 177.300 0.085 0.000 1.205 57 P CA -0.177 62.982 63.100 0.098 0.000 0.771 57 P CB 0.541 32.290 31.700 0.081 0.000 0.858 58 V N 2.723 122.678 119.914 0.069 0.000 2.508 58 V HA 0.295 4.415 4.120 0.001 0.000 0.281 58 V C 0.785 176.907 176.094 0.046 0.000 1.041 58 V CA -0.294 62.039 62.300 0.054 0.000 1.016 58 V CB 0.223 32.105 31.823 0.097 0.000 0.984 58 V HN 0.644 nan 8.190 nan 0.000 0.478 59 A N 5.981 128.818 122.820 0.028 0.000 2.409 59 A HA 0.566 4.886 4.320 0.001 0.000 0.262 59 A C -0.260 177.339 177.584 0.025 0.000 1.113 59 A CA -0.527 51.523 52.037 0.021 0.000 0.790 59 A CB 0.028 19.031 19.000 0.005 0.000 1.046 59 A HN 0.708 nan 8.150 nan 0.000 0.496 60 L N 2.298 123.534 121.223 0.022 0.000 2.601 60 L HA 0.043 4.383 4.340 0.001 0.000 0.277 60 L C 1.804 178.685 176.870 0.019 0.000 1.219 60 L CA 1.297 56.149 54.840 0.020 0.000 0.915 60 L CB -0.043 42.024 42.059 0.012 0.000 1.160 60 L HN 0.892 nan 8.230 nan 0.000 0.494 61 A N 4.091 126.925 122.820 0.023 0.000 1.940 61 A HA -0.230 4.091 4.320 0.001 0.000 0.219 61 A C 2.280 179.875 177.584 0.017 0.000 1.176 61 A CA 1.759 53.809 52.037 0.021 0.000 0.631 61 A CB -0.375 18.641 19.000 0.026 0.000 0.814 61 A HN 0.800 nan 8.150 nan 0.000 0.446 62 R N 0.108 120.617 120.500 0.015 0.000 2.115 62 R HA 0.037 4.377 4.340 0.001 0.000 0.230 62 R C 2.059 178.366 176.300 0.012 0.000 1.111 62 R CA 1.778 57.885 56.100 0.013 0.000 0.976 62 R CB -0.815 29.491 30.300 0.009 0.000 0.870 62 R HN 0.392 nan 8.270 nan 0.000 0.445 63 A N -0.324 122.503 122.820 0.011 0.000 1.898 63 A HA -0.045 4.275 4.320 0.001 0.000 0.216 63 A C 2.247 179.837 177.584 0.010 0.000 1.181 63 A CA 1.569 53.611 52.037 0.009 0.000 0.620 63 A CB -0.584 18.421 19.000 0.009 0.000 0.819 63 A HN 0.164 nan 8.150 nan 0.000 0.442 64 V N -0.390 119.530 119.914 0.010 0.000 2.343 64 V HA -0.210 3.911 4.120 0.001 0.000 0.247 64 V C 2.787 178.890 176.094 0.014 0.000 1.051 64 V CA 2.269 64.574 62.300 0.008 0.000 1.036 64 V CB -0.870 30.956 31.823 0.004 0.000 0.654 64 V HN 0.649 nan 8.190 nan 0.000 0.451 65 S N 0.449 116.160 115.700 0.018 0.000 2.356 65 S HA -0.229 4.242 4.470 0.001 0.000 0.223 65 S C 1.962 176.580 174.600 0.029 0.000 1.032 65 S CA 1.925 60.141 58.200 0.026 0.000 1.005 65 S CB -0.457 62.758 63.200 0.024 0.000 0.867 65 S HN 0.645 nan 8.310 nan 0.000 0.449 66 N N 1.239 119.952 118.700 0.021 0.000 2.120 66 N HA -0.052 4.688 4.740 0.001 0.000 0.188 66 N C 1.667 177.192 175.510 0.024 0.000 1.024 66 N CA 1.309 54.371 53.050 0.020 0.000 0.852 66 N CB -0.409 38.086 38.487 0.013 0.000 1.003 66 N HN 0.492 nan 8.380 nan 0.000 0.424 67 E N -0.159 120.053 120.200 0.020 0.000 2.250 67 E HA 0.144 4.494 4.350 0.001 0.000 0.192 67 E C 1.804 178.418 176.600 0.024 0.000 0.986 67 E CA 0.335 56.746 56.400 0.019 0.000 0.849 67 E CB 0.475 30.182 29.700 0.011 0.000 0.797 67 E HN 0.451 nan 8.360 nan 0.000 0.482 68 I N -0.655 119.931 120.570 0.026 0.000 3.971 68 I HA -0.021 4.149 4.170 0.001 0.000 0.303 68 I C 1.915 178.059 176.117 0.044 0.000 1.233 68 I CA 0.235 61.550 61.300 0.025 0.000 1.346 68 I CB 0.429 38.435 38.000 0.010 0.000 1.273 68 I HN -0.148 nan 8.210 nan 0.000 0.448 69 V N 0.672 120.621 119.914 0.057 0.000 2.426 69 V HA 0.011 4.131 4.120 0.001 0.000 0.242 69 V C 1.461 177.654 176.094 0.166 0.000 1.036 69 V CA 0.376 62.730 62.300 0.090 0.000 1.044 69 V CB -0.462 31.405 31.823 0.073 0.000 0.688 69 V HN 0.304 nan 8.190 nan 0.000 0.462 70 R N 1.344 121.918 120.500 0.123 0.000 2.523 70 R HA 0.069 4.409 4.340 0.001 0.000 0.281 70 R C -0.798 175.629 176.300 0.211 0.000 0.969 70 R CA 0.397 56.568 56.100 0.117 0.000 1.093 70 R CB -0.015 30.314 30.300 0.050 0.000 0.917 70 R HN 0.427 nan 8.270 nan 0.000 0.408 71 F N 2.665 122.617 119.950 0.005 0.000 2.654 71 F HA 0.544 5.071 4.527 0.000 0.000 0.308 71 F C -2.821 172.982 175.800 0.005 0.000 1.108 71 F CA -2.968 55.034 58.000 0.005 0.000 0.957 71 F CB 0.738 39.741 39.000 0.005 0.000 1.309 71 F HN 0.392 nan 8.300 nan 0.000 0.446 72 P HA 0.248 nan 4.420 nan 0.000 0.271 72 P C 0.547 177.673 177.300 -0.289 0.000 1.233 72 P CA -0.115 62.889 63.100 -0.159 0.000 0.764 72 P CB 1.142 32.840 31.700 -0.003 0.000 0.825 73 T N 0.466 114.785 114.554 -0.391 0.000 2.897 73 T HA -0.173 4.177 4.350 0.001 0.000 0.271 73 T C 1.285 175.962 174.700 -0.040 0.000 1.084 73 T CA 1.622 63.523 62.100 -0.331 0.000 1.123 73 T CB -0.472 68.254 68.868 -0.237 0.000 0.865 73 T HN 0.615 nan 8.240 nan 0.000 0.496 74 D N 1.010 121.405 120.400 -0.008 0.000 2.350 74 D HA -0.122 4.518 4.640 0.001 0.000 0.216 74 D C 1.715 178.071 176.300 0.094 0.000 0.968 74 D CA 0.667 54.691 54.000 0.039 0.000 0.894 74 D CB -0.175 40.637 40.800 0.020 0.000 0.909 74 D HN 0.258 nan 8.370 nan 0.000 0.520 75 Q N 0.144 120.049 119.800 0.175 0.000 2.425 75 Q HA 0.161 4.502 4.340 0.001 0.000 0.204 75 Q C 1.011 177.146 176.000 0.225 0.000 0.933 75 Q CA -0.344 55.580 55.803 0.201 0.000 0.939 75 Q CB 0.442 29.332 28.738 0.253 0.000 1.044 75 Q HN 0.427 nan 8.270 nan 0.000 0.513 76 L N 2.268 123.691 121.223 0.334 0.000 2.615 76 L HA -0.053 4.288 4.340 0.001 0.000 0.284 76 L C -0.528 176.409 176.870 0.111 0.000 1.237 76 L CA 0.731 55.739 54.840 0.279 0.000 0.905 76 L CB 0.524 42.752 42.059 0.281 0.000 1.149 76 L HN -0.063 nan 8.230 nan 0.000 0.499 77 T N 6.306 120.887 114.554 0.046 0.000 2.753 77 T HA 0.408 4.758 4.350 0.001 0.000 0.297 77 T C -2.206 172.508 174.700 0.025 0.000 0.981 77 T CA -0.905 61.207 62.100 0.019 0.000 0.956 77 T CB 0.904 69.761 68.868 -0.018 0.000 0.936 77 T HN 0.485 nan 8.240 nan 0.000 0.463 78 P HA 0.200 nan 4.420 nan 0.000 0.276 78 P C -0.397 176.912 177.300 0.015 0.000 1.235 78 P CA -0.527 62.591 63.100 0.030 0.000 0.772 78 P CB 0.457 32.174 31.700 0.028 0.000 0.871 79 D N 2.297 122.707 120.400 0.017 0.000 2.346 79 D HA -0.016 4.624 4.640 0.001 0.000 0.260 79 D C 0.793 177.085 176.300 -0.013 0.000 1.252 79 D CA 0.298 54.298 54.000 -0.001 0.000 0.895 79 D CB 0.648 41.451 40.800 0.005 0.000 1.097 79 D HN 0.308 nan 8.370 nan 0.000 0.489 80 Q N 2.271 122.058 119.800 -0.021 0.000 2.437 80 Q HA -0.082 4.258 4.340 0.001 0.000 0.210 80 Q C 0.407 176.383 176.000 -0.039 0.000 0.972 80 Q CA 0.868 56.657 55.803 -0.023 0.000 0.903 80 Q CB 0.402 29.128 28.738 -0.021 0.000 0.967 80 Q HN 0.581 nan 8.270 nan 0.000 0.486 81 E N -0.255 119.908 120.200 -0.062 0.000 2.812 81 E HA 0.156 4.507 4.350 0.001 0.000 0.211 81 E C -0.626 175.885 176.600 -0.149 0.000 0.986 81 E CA -0.115 56.230 56.400 -0.092 0.000 1.119 81 E CB 0.819 30.463 29.700 -0.093 0.000 1.046 81 E HN -0.049 nan 8.360 nan 0.000 0.474 82 R N 0.594 121.018 120.500 -0.126 0.000 2.604 82 R HA 0.338 4.679 4.340 0.001 0.000 0.281 82 R C -0.350 175.935 176.300 -0.025 0.000 1.020 82 R CA -0.568 55.433 56.100 -0.166 0.000 0.899 82 R CB 1.766 31.914 30.300 -0.254 0.000 1.205 82 R HN 0.096 nan 8.270 nan 0.000 0.450 83 S N 0.946 116.660 115.700 0.023 0.000 2.672 83 S HA 0.212 4.682 4.470 0.001 0.000 0.276 83 S C 1.068 175.754 174.600 0.142 0.000 1.207 83 S CA -0.735 57.508 58.200 0.072 0.000 1.002 83 S CB 1.032 64.270 63.200 0.064 0.000 0.998 83 S HN 0.485 nan 8.310 nan 0.000 0.542 84 L N 0.625 121.915 121.223 0.111 0.000 2.275 84 L HA 0.115 4.455 4.340 0.001 0.000 0.215 84 L C 2.176 179.126 176.870 0.133 0.000 1.119 84 L CA 1.521 56.431 54.840 0.116 0.000 0.790 84 L CB -1.285 40.821 42.059 0.078 0.000 0.919 84 L HN 0.920 nan 8.230 nan 0.000 0.443 85 M N -1.867 117.818 119.600 0.140 0.000 2.279 85 M HA -0.211 4.269 4.480 0.001 0.000 0.264 85 M C 1.926 178.363 176.300 0.228 0.000 1.062 85 M CA 1.440 56.835 55.300 0.158 0.000 1.099 85 M CB -0.650 32.029 32.600 0.133 0.000 1.394 85 M HN 0.294 nan 8.290 nan 0.000 0.426 86 F N 0.089 120.085 119.950 0.077 0.000 2.134 86 F HA -0.222 4.305 4.527 0.001 0.000 0.299 86 F C 2.183 178.046 175.800 0.105 0.000 1.097 86 F CA 1.869 59.921 58.000 0.087 0.000 1.264 86 F CB -0.492 38.536 39.000 0.048 0.000 1.001 86 F HN 0.249 nan 8.300 nan 0.000 0.479 87 M N 0.125 119.751 119.600 0.044 0.000 2.099 87 M HA -0.199 4.281 4.480 0.001 0.000 0.262 87 M C 2.175 178.438 176.300 -0.061 0.000 1.067 87 M CA 1.806 57.065 55.300 -0.068 0.000 1.124 87 M CB -0.900 31.714 32.600 0.023 0.000 1.353 87 M HN 0.284 nan 8.290 nan 0.000 0.410 88 Q N -0.041 119.769 119.800 0.017 0.000 2.084 88 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 88 Q C 1.861 177.848 176.000 -0.021 0.000 0.978 88 Q CA 2.094 57.896 55.803 -0.002 0.000 0.844 88 Q CB -0.935 27.829 28.738 0.042 0.000 0.898 88 Q HN 0.705 nan 8.270 nan 0.000 0.426 89 W N 0.204 121.453 121.300 -0.086 0.000 2.374 89 W HA -0.101 4.559 4.660 0.000 0.000 0.288 89 W C 1.573 178.013 176.519 -0.132 0.000 1.218 89 W CA 1.639 58.933 57.345 -0.084 0.000 1.245 89 W CB -0.481 28.953 29.460 -0.044 0.000 1.126 89 W HN 0.304 nan 8.180 nan 0.000 0.545 90 G N 0.327 109.067 108.800 -0.100 0.000 2.421 90 G HA2 -0.361 3.599 3.960 0.001 0.000 0.216 90 G HA3 -0.361 3.599 3.960 0.001 0.000 0.216 90 G C 1.436 176.184 174.900 -0.253 0.000 1.171 90 G CA 1.151 46.141 45.100 -0.183 0.000 0.775 90 G HN 0.403 nan 8.290 nan 0.000 0.543 91 Q N -0.563 119.068 119.800 -0.281 0.000 2.079 91 Q HA -0.062 4.278 4.340 0.001 0.000 0.200 91 Q C 2.496 178.112 176.000 -0.640 0.000 0.974 91 Q CA 1.226 56.778 55.803 -0.420 0.000 0.840 91 Q CB -0.216 28.301 28.738 -0.369 0.000 0.898 91 Q HN 0.400 nan 8.270 nan 0.000 0.430 92 L N 0.651 121.558 121.223 -0.527 0.000 2.012 92 L HA -0.192 4.148 4.340 0.001 0.000 0.210 92 L C 2.211 178.786 176.870 -0.491 0.000 1.073 92 L CA 1.551 56.075 54.840 -0.527 0.000 0.748 92 L CB -0.698 41.003 42.059 -0.596 0.000 0.891 92 L HN 0.382 nan 8.230 nan 0.000 0.431 93 L N -0.298 120.566 121.223 -0.597 0.000 2.046 93 L HA -0.223 4.118 4.340 0.001 0.000 0.208 93 L C 2.277 179.050 176.870 -0.161 0.000 1.077 93 L CA 2.206 56.808 54.840 -0.397 0.000 0.747 93 L CB -1.171 40.680 42.059 -0.345 0.000 0.896 93 L HN 0.538 nan 8.230 nan 0.000 0.432 94 D N -1.053 119.262 120.400 -0.140 0.000 2.149 94 D HA -0.279 4.362 4.640 0.001 0.000 0.198 94 D C 1.676 178.069 176.300 0.155 0.000 0.990 94 D CA 1.639 55.646 54.000 0.012 0.000 0.839 94 D CB -0.145 40.666 40.800 0.019 0.000 0.948 94 D HN 0.684 nan 8.370 nan 0.000 0.460 95 H N -0.879 118.145 119.070 -0.076 0.000 2.556 95 H HA -0.039 4.518 4.556 0.000 0.000 0.268 95 H C 1.106 176.398 175.328 -0.060 0.000 0.996 95 H CA 0.211 56.226 56.048 -0.056 0.000 1.157 95 H CB 0.498 30.205 29.762 -0.092 0.000 1.355 95 H HN 0.118 nan 8.280 nan 0.000 0.597 96 D N 0.320 120.743 120.400 0.038 0.000 2.327 96 D HA -0.021 4.619 4.640 0.001 0.000 0.205 96 D C 1.879 178.202 176.300 0.037 0.000 0.989 96 D CA 0.341 54.345 54.000 0.006 0.000 0.873 96 D CB 0.479 41.257 40.800 -0.037 0.000 0.955 96 D HN 0.342 nan 8.370 nan 0.000 0.515 97 L N -0.072 121.186 121.223 0.058 0.000 2.269 97 L HA 0.206 4.546 4.340 0.001 0.000 0.200 97 L C 0.333 177.268 176.870 0.107 0.000 1.069 97 L CA 0.473 55.357 54.840 0.074 0.000 0.804 97 L CB 0.062 42.162 42.059 0.067 0.000 0.987 97 L HN -0.015 nan 8.230 nan 0.000 0.468 98 D N -1.312 119.172 120.400 0.141 0.000 2.859 98 D HA 0.313 4.954 4.640 0.001 0.000 0.223 98 D C -1.579 174.864 176.300 0.238 0.000 1.218 98 D CA -0.359 53.759 54.000 0.197 0.000 0.850 98 D CB 2.982 43.941 40.800 0.265 0.000 1.656 98 D HN -0.172 nan 8.370 nan 0.000 0.484 99 F N 0.893 120.875 119.950 0.055 0.000 2.585 99 F HA 0.358 4.885 4.527 0.000 0.000 0.319 99 F C -1.194 174.643 175.800 0.061 0.000 1.165 99 F CA -0.306 57.701 58.000 0.011 0.000 0.949 99 F CB 2.269 41.230 39.000 -0.065 0.000 1.218 99 F HN 0.214 nan 8.300 nan 0.000 0.453 100 T N 7.857 122.042 114.554 -0.616 0.000 2.832 100 T HA 0.349 4.700 4.350 0.001 0.000 0.313 100 T C -2.455 171.787 174.700 -0.762 0.000 1.035 100 T CA -1.082 60.776 62.100 -0.403 0.000 0.950 100 T CB 0.526 69.350 68.868 -0.074 0.000 0.984 100 T HN 0.351 nan 8.240 nan 0.000 0.486 101 P HA 0.304 nan 4.420 nan 0.000 0.269 101 P C -0.398 176.784 177.300 -0.195 0.000 1.209 101 P CA -0.248 62.620 63.100 -0.386 0.000 0.776 101 P CB 1.249 32.863 31.700 -0.144 0.000 0.876 102 E N 1.085 121.224 120.200 -0.102 0.000 2.369 102 E HA 0.450 4.800 4.350 0.001 0.000 0.270 102 E C -2.071 174.528 176.600 -0.003 0.000 0.909 102 E CA -1.725 54.650 56.400 -0.042 0.000 0.775 102 E CB 0.977 30.662 29.700 -0.024 0.000 1.270 102 E HN 0.487 nan 8.360 nan 0.000 0.445 103 P HA 0.267 nan 4.420 nan 0.000 0.274 103 P C -1.000 176.313 177.300 0.022 0.000 1.231 103 P CA -0.371 62.736 63.100 0.012 0.000 0.790 103 P CB 0.913 32.618 31.700 0.009 0.000 0.951 104 A N 0.000 122.834 122.820 0.023 0.000 2.254 104 A HA 0.000 4.320 4.320 0.001 0.000 0.244 104 A CA 0.000 52.052 52.037 0.025 0.000 0.836 104 A CB 0.000 19.014 19.000 0.023 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486