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 1pbi_1_B DATA FIRST_RESID 5 DATA SEQUENCE KSAccDTcLc TKSNPPTcRc VDVGXETcHS AcLScIcAYS NPPKcQcFDT DATA SEQUENCE QKFcYKQcHN SELEEVIKN 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 5 K HA 0.000 nan 4.320 nan 0.000 0.000 5 K C 0.000 176.594 176.600 -0.010 0.000 0.000 5 K CA 0.000 56.287 56.287 -0.001 0.000 0.000 5 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 6 S N 0.573 116.261 115.700 -0.021 0.000 2.503 6 S HA 0.462 4.935 4.470 0.004 0.000 0.217 6 S C 0.888 175.451 174.600 -0.062 0.000 0.999 6 S CA 0.953 59.139 58.200 -0.024 0.000 0.914 6 S CB -0.096 63.097 63.200 -0.012 0.000 0.782 6 S HN 1.276 nan 8.310 nan 0.000 0.520 7 A N 1.927 124.672 122.820 -0.125 0.000 2.527 7 A HA 0.535 4.858 4.320 0.004 0.000 0.313 7 A C 0.292 177.699 177.584 -0.294 0.000 1.410 7 A CA -0.488 51.339 52.037 -0.351 0.000 1.060 7 A CB -1.162 17.586 19.000 -0.421 0.000 1.137 7 A HN 0.680 nan 8.150 nan 0.000 0.542 8 c N 0.105 118.572 118.600 -0.223 0.000 2.994 8 c HA 0.880 5.453 4.570 0.004 0.000 0.304 8 c C -0.466 173.639 174.090 0.025 0.000 1.273 8 c CA -1.116 55.185 56.329 -0.048 0.000 1.537 8 c CB 0.832 43.347 42.510 0.009 0.000 2.001 8 c HN 1.095 nan 8.230 nan 0.000 0.471 9 c N 2.538 121.207 118.600 0.115 0.000 2.516 9 c HA 0.538 5.111 4.570 0.004 0.000 0.338 9 c C 0.860 175.014 174.090 0.107 0.000 1.132 9 c CA -0.096 56.323 56.329 0.150 0.000 1.310 9 c CB 0.736 43.392 42.510 0.243 0.000 1.898 9 c HN 1.028 nan 8.230 nan 0.000 0.452 10 D N 2.006 122.452 120.400 0.078 0.000 2.110 10 D HA 0.028 4.671 4.640 0.004 0.000 0.202 10 D C 0.561 176.891 176.300 0.049 0.000 0.975 10 D CA 1.500 55.533 54.000 0.055 0.000 0.839 10 D CB 0.297 41.121 40.800 0.040 0.000 0.996 10 D HN 0.635 nan 8.370 nan 0.000 0.464 11 T N 0.770 115.352 114.554 0.047 0.000 2.874 11 T HA 0.278 4.631 4.350 0.004 0.000 0.321 11 T C -0.472 174.251 174.700 0.037 0.000 1.075 11 T CA -0.459 61.660 62.100 0.033 0.000 0.966 11 T CB 1.293 70.172 68.868 0.018 0.000 1.001 11 T HN 0.013 nan 8.240 nan 0.000 0.476 12 c N 6.178 124.801 118.600 0.039 0.000 2.273 12 c HA 0.618 5.191 4.570 0.004 0.000 0.328 12 c C -0.104 173.990 174.090 0.007 0.000 1.275 12 c CA -0.855 55.494 56.329 0.035 0.000 1.704 12 c CB -1.266 41.274 42.510 0.050 0.000 2.326 12 c HN 0.796 nan 8.230 nan 0.000 0.517 13 L N 6.107 127.323 121.223 -0.010 0.000 2.282 13 L HA 0.525 4.867 4.340 0.004 0.000 0.288 13 L C -0.327 176.523 176.870 -0.034 0.000 1.033 13 L CA -0.224 54.602 54.840 -0.024 0.000 0.807 13 L CB 1.192 43.229 42.059 -0.036 0.000 1.209 13 L HN 0.691 nan 8.230 nan 0.000 0.423 14 c N 1.090 119.673 118.600 -0.028 0.000 2.563 14 c HA 0.531 5.104 4.570 0.004 0.000 0.314 14 c C 0.749 174.823 174.090 -0.027 0.000 1.199 14 c CA -0.772 55.538 56.329 -0.032 0.000 1.564 14 c CB 1.941 44.437 42.510 -0.025 0.000 2.173 14 c HN 0.857 nan 8.230 nan 0.000 0.485 15 T N 0.084 114.620 114.554 -0.029 0.000 2.813 15 T HA 0.212 4.565 4.350 0.004 0.000 0.297 15 T C 0.590 175.279 174.700 -0.017 0.000 1.036 15 T CA -0.183 61.902 62.100 -0.024 0.000 1.044 15 T CB 0.630 69.483 68.868 -0.024 0.000 0.993 15 T HN 0.678 nan 8.240 nan 0.000 0.535 16 K N 0.470 120.862 120.400 -0.014 0.000 2.487 16 K HA 0.121 4.444 4.320 0.004 0.000 0.192 16 K C 1.422 178.017 176.600 -0.008 0.000 1.027 16 K CA -0.012 56.270 56.287 -0.010 0.000 1.054 16 K CB 0.004 32.499 32.500 -0.008 0.000 0.824 16 K HN 0.736 nan 8.250 nan 0.000 0.510 17 S N 0.069 115.763 115.700 -0.010 0.000 2.611 17 S HA 0.099 4.571 4.470 0.004 0.000 0.252 17 S C 0.093 174.689 174.600 -0.006 0.000 1.369 17 S CA 0.182 58.377 58.200 -0.008 0.000 0.975 17 S CB 0.386 63.580 63.200 -0.010 0.000 0.937 17 S HN 0.344 nan 8.310 nan 0.000 0.584 18 N N 1.243 119.941 118.700 -0.004 0.000 2.533 18 N HA 0.589 5.332 4.740 0.004 0.000 0.289 18 N C -2.982 172.527 175.510 -0.001 0.000 1.103 18 N CA -1.306 51.743 53.050 -0.002 0.000 0.877 18 N CB 0.554 39.041 38.487 -0.001 0.000 1.419 18 N HN 0.789 nan 8.380 nan 0.000 0.517 19 P HA 0.501 nan 4.420 nan 0.000 0.274 19 P C -2.686 174.612 177.300 -0.004 0.000 1.231 19 P CA -1.144 61.957 63.100 0.001 0.000 0.790 19 P CB 0.710 32.413 31.700 0.005 0.000 0.951 20 P HA 0.146 nan 4.420 nan 0.000 0.281 20 P C -0.715 176.572 177.300 -0.023 0.000 1.249 20 P CA -0.122 62.970 63.100 -0.014 0.000 0.810 20 P CB 0.890 32.583 31.700 -0.012 0.000 1.008 21 T N 1.743 116.277 114.554 -0.033 0.000 2.797 21 T HA 0.456 4.809 4.350 0.004 0.000 0.279 21 T C -0.526 174.134 174.700 -0.066 0.000 0.991 21 T CA -0.071 61.999 62.100 -0.049 0.000 0.979 21 T CB 0.097 68.941 68.868 -0.041 0.000 0.943 21 T HN 0.414 nan 8.240 nan 0.000 0.444 22 c N 3.608 122.148 118.600 -0.100 0.000 2.719 22 c HA 0.934 5.507 4.570 0.004 0.000 0.327 22 c C -0.113 173.908 174.090 -0.116 0.000 1.238 22 c CA -1.068 55.196 56.329 -0.109 0.000 1.727 22 c CB 1.474 43.902 42.510 -0.135 0.000 2.256 22 c HN 1.065 nan 8.230 nan 0.000 0.489 23 R N -0.184 120.267 120.500 -0.081 0.000 2.692 23 R HA 0.686 5.029 4.340 0.004 0.000 0.269 23 R C -1.801 174.493 176.300 -0.010 0.000 1.030 23 R CA -0.386 55.682 56.100 -0.053 0.000 0.882 23 R CB 0.756 31.006 30.300 -0.084 0.000 1.250 23 R HN 0.703 nan 8.270 nan 0.000 0.465 24 c N 2.781 121.403 118.600 0.036 0.000 2.264 24 c HA 0.435 5.008 4.570 0.004 0.000 0.324 24 c C 1.292 175.381 174.090 -0.002 0.000 1.267 24 c CA -0.366 56.000 56.329 0.062 0.000 1.618 24 c CB 0.269 42.876 42.510 0.162 0.000 2.278 24 c HN 0.624 nan 8.230 nan 0.000 0.499 25 V N 2.623 122.530 119.914 -0.012 0.000 3.331 25 V HA 0.280 4.403 4.120 0.004 0.000 0.332 25 V C 0.382 176.468 176.094 -0.012 0.000 1.341 25 V CA 0.109 62.388 62.300 -0.034 0.000 1.218 25 V CB -0.990 30.806 31.823 -0.046 0.000 1.152 25 V HN 0.777 nan 8.190 nan 0.000 0.445 26 D N 1.492 121.892 120.400 -0.000 0.000 2.414 26 D HA 0.431 5.074 4.640 0.004 0.000 0.242 26 D C -0.010 176.289 176.300 -0.003 0.000 1.129 26 D CA 0.447 54.450 54.000 0.005 0.000 0.885 26 D CB 1.939 42.749 40.800 0.016 0.000 1.198 26 D HN 0.308 nan 8.370 nan 0.000 0.437 27 V N 0.434 120.350 119.914 0.003 0.000 2.715 27 V HA 0.957 5.080 4.120 0.004 0.000 0.310 27 V C 0.755 176.851 176.094 0.002 0.000 1.054 27 V CA -0.602 61.701 62.300 0.006 0.000 0.928 27 V CB 1.753 33.583 31.823 0.011 0.000 1.007 27 V HN 0.733 nan 8.190 nan 0.000 0.437 31 T N -0.467 114.078 114.554 -0.015 0.000 2.718 31 T HA 0.442 4.795 4.350 0.004 0.000 0.306 31 T C -1.372 173.307 174.700 -0.036 0.000 1.485 31 T CA -0.374 61.713 62.100 -0.022 0.000 0.997 31 T CB 1.444 70.304 68.868 -0.014 0.000 1.504 31 T HN 0.149 nan 8.240 nan 0.000 0.497 32 c N 2.021 120.587 118.600 -0.056 0.000 2.407 32 c HA 0.776 5.349 4.570 0.004 0.000 0.366 32 c C 0.115 174.155 174.090 -0.083 0.000 1.213 32 c CA -0.578 55.678 56.329 -0.122 0.000 2.011 32 c CB 0.254 42.656 42.510 -0.179 0.000 2.306 32 c HN 1.087 nan 8.230 nan 0.000 0.527 33 H N 0.054 119.085 119.070 -0.065 0.000 2.745 33 H HA 0.190 4.748 4.556 0.004 0.000 0.373 33 H C 1.209 176.476 175.328 -0.102 0.000 1.226 33 H CA 0.191 56.177 56.048 -0.103 0.000 1.435 33 H CB -0.040 29.613 29.762 -0.182 0.000 1.461 33 H HN 0.622 nan 8.280 nan 0.000 0.616 34 S N 0.460 116.238 115.700 0.131 0.000 2.400 34 S HA -0.206 4.266 4.470 0.004 0.000 0.232 34 S C 1.971 176.617 174.600 0.076 0.000 1.025 34 S CA 0.740 58.977 58.200 0.061 0.000 0.993 34 S CB -0.847 62.352 63.200 -0.002 0.000 0.808 34 S HN 0.844 nan 8.310 nan 0.000 0.478 35 A N -0.171 122.663 122.820 0.024 0.000 2.251 35 A HA 0.303 4.625 4.320 0.004 0.000 0.209 35 A C 1.033 178.751 177.584 0.224 0.000 1.187 35 A CA 0.033 52.080 52.037 0.016 0.000 0.823 35 A CB -1.044 17.822 19.000 -0.224 0.000 0.846 35 A HN 0.646 nan 8.150 nan 0.000 0.486 36 c N 1.027 119.827 118.600 0.332 0.000 2.627 36 c HA 0.345 4.917 4.570 0.004 0.000 0.404 36 c C 1.665 175.807 174.090 0.087 0.000 1.340 36 c CA -0.618 55.803 56.329 0.152 0.000 1.758 36 c CB -0.828 41.589 42.510 -0.156 0.000 2.501 36 c HN 0.527 nan 8.230 nan 0.000 0.588 37 L N 4.605 125.884 121.223 0.094 0.000 2.084 37 L HA 0.152 4.495 4.340 0.004 0.000 0.202 37 L C 1.762 178.652 176.870 0.035 0.000 1.074 37 L CA 1.541 56.420 54.840 0.065 0.000 0.757 37 L CB -1.299 40.805 42.059 0.076 0.000 0.918 37 L HN 0.769 nan 8.230 nan 0.000 0.444 38 S N -0.492 115.232 115.700 0.039 0.000 2.505 38 S HA 0.188 4.660 4.470 0.004 0.000 0.280 38 S C -0.485 174.112 174.600 -0.005 0.000 1.197 38 S CA -0.685 57.523 58.200 0.012 0.000 1.138 38 S CB 0.075 63.300 63.200 0.041 0.000 1.010 38 S HN 0.277 nan 8.310 nan 0.000 0.480 39 c N 8.378 126.949 118.600 -0.048 0.000 2.225 39 c HA 0.602 5.174 4.570 0.004 0.000 0.328 39 c C -0.303 173.712 174.090 -0.123 0.000 1.187 39 c CA -0.928 55.362 56.329 -0.064 0.000 1.665 39 c CB -1.586 40.888 42.510 -0.060 0.000 2.253 39 c HN 0.760 nan 8.230 nan 0.000 0.497 40 I N 6.359 126.816 120.570 -0.189 0.000 2.336 40 I HA 0.384 4.556 4.170 0.004 0.000 0.292 40 I C 0.357 176.387 176.117 -0.145 0.000 0.991 40 I CA -0.084 61.034 61.300 -0.303 0.000 1.227 40 I CB 0.702 38.218 38.000 -0.807 0.000 1.366 40 I HN 0.601 nan 8.210 nan 0.000 0.466 41 c N 4.306 122.838 118.600 -0.114 0.000 2.562 41 c HA 0.860 5.433 4.570 0.004 0.000 0.332 41 c C 0.745 174.805 174.090 -0.050 0.000 1.201 41 c CA -0.635 55.660 56.329 -0.057 0.000 1.803 41 c CB 1.589 44.072 42.510 -0.045 0.000 2.328 41 c HN 0.892 nan 8.230 nan 0.000 0.500 42 A N -0.217 122.589 122.820 -0.023 0.000 2.279 42 A HA 0.675 4.997 4.320 0.004 0.000 0.303 42 A C -0.154 177.419 177.584 -0.018 0.000 1.108 42 A CA -0.225 51.802 52.037 -0.016 0.000 0.830 42 A CB -0.019 18.980 19.000 -0.001 0.000 1.106 42 A HN 1.676 nan 8.150 nan 0.000 0.493 43 Y N 1.138 121.428 120.300 -0.017 0.000 2.826 43 Y HA 0.512 5.065 4.550 0.004 0.000 0.371 43 Y C 0.660 176.554 175.900 -0.010 0.000 1.252 43 Y CA -0.435 57.656 58.100 -0.015 0.000 1.813 43 Y CB -1.208 37.242 38.460 -0.017 0.000 1.913 43 Y HN 0.968 nan 8.280 nan 0.000 0.447 44 S N 0.012 115.708 115.700 -0.008 0.000 2.671 44 S HA 0.523 4.995 4.470 0.004 0.000 0.299 44 S C -0.899 173.698 174.600 -0.005 0.000 1.116 44 S CA -1.029 57.168 58.200 -0.005 0.000 0.912 44 S CB 2.099 65.297 63.200 -0.003 0.000 1.130 44 S HN 0.712 nan 8.310 nan 0.000 0.501 45 N N 1.642 120.339 118.700 -0.004 0.000 2.407 45 N HA 0.407 5.150 4.740 0.004 0.000 0.277 45 N C -2.568 172.941 175.510 -0.003 0.000 0.995 45 N CA -1.224 51.824 53.050 -0.004 0.000 0.903 45 N CB 1.029 39.513 38.487 -0.004 0.000 1.218 45 N HN 0.572 nan 8.380 nan 0.000 0.487 46 P HA 0.433 nan 4.420 nan 0.000 0.276 46 P C -2.828 174.469 177.300 -0.004 0.000 1.261 46 P CA -1.036 62.062 63.100 -0.003 0.000 0.800 46 P CB -0.196 31.503 31.700 -0.002 0.000 1.066 47 P HA 0.217 nan 4.420 nan 0.000 0.272 47 P C -0.420 176.877 177.300 -0.005 0.000 1.230 47 P CA 0.081 63.176 63.100 -0.008 0.000 0.788 47 P CB 0.502 32.195 31.700 -0.012 0.000 0.949 48 K N 1.373 121.771 120.400 -0.004 0.000 2.535 48 K HA 0.453 4.775 4.320 0.004 0.000 0.253 48 K C -1.379 175.223 176.600 0.004 0.000 0.953 48 K CA -0.366 55.923 56.287 0.003 0.000 0.863 48 K CB 1.024 33.529 32.500 0.009 0.000 1.111 48 K HN 0.501 nan 8.250 nan 0.000 0.431 49 c N 1.769 120.371 118.600 0.003 0.000 2.634 49 c HA 0.540 5.113 4.570 0.004 0.000 0.313 49 c C -0.396 173.708 174.090 0.025 0.000 1.198 49 c CA -0.855 55.476 56.329 0.004 0.000 1.605 49 c CB 1.690 44.188 42.510 -0.020 0.000 2.196 49 c HN 0.772 nan 8.230 nan 0.000 0.486 50 Q N 0.305 120.148 119.800 0.070 0.000 2.379 50 Q HA 0.479 4.821 4.340 0.004 0.000 0.278 50 Q C -1.413 174.691 176.000 0.173 0.000 1.068 50 Q CA -0.354 55.515 55.803 0.110 0.000 0.816 50 Q CB 2.131 30.974 28.738 0.176 0.000 1.387 50 Q HN 0.912 nan 8.270 nan 0.000 0.413 51 c N 4.107 122.745 118.600 0.063 0.000 2.373 51 c HA 0.372 4.945 4.570 0.004 0.000 0.354 51 c C 0.721 174.927 174.090 0.193 0.000 1.249 51 c CA -0.351 56.007 56.329 0.048 0.000 1.784 51 c CB -1.107 41.275 42.510 -0.214 0.000 2.408 51 c HN 0.892 nan 8.230 nan 0.000 0.542 52 F N 2.210 122.128 119.950 -0.054 0.000 2.811 52 F HA 0.157 4.686 4.527 0.003 0.000 0.301 52 F C 1.409 177.199 175.800 -0.017 0.000 1.151 52 F CA 0.171 58.153 58.000 -0.030 0.000 1.412 52 F CB -0.632 38.353 39.000 -0.024 0.000 1.113 52 F HN 0.584 nan 8.300 nan 0.000 0.579 53 D N 0.104 120.586 120.400 0.136 0.000 2.419 53 D HA 0.036 4.678 4.640 0.004 0.000 0.236 53 D C 0.406 176.725 176.300 0.031 0.000 1.165 53 D CA 0.820 54.875 54.000 0.091 0.000 0.882 53 D CB 0.749 41.621 40.800 0.121 0.000 1.201 53 D HN -0.075 nan 8.370 nan 0.000 0.443 54 T N 1.780 116.336 114.554 0.004 0.000 2.886 54 T HA 0.427 4.780 4.350 0.004 0.000 0.292 54 T C -0.770 173.874 174.700 -0.093 0.000 1.012 54 T CA -0.768 61.302 62.100 -0.050 0.000 0.982 54 T CB 1.351 70.197 68.868 -0.036 0.000 1.018 54 T HN 0.246 nan 8.240 nan 0.000 0.451 55 Q N 0.940 120.622 119.800 -0.197 0.000 2.565 55 Q HA 0.570 4.913 4.340 0.004 0.000 0.294 55 Q C -0.332 175.500 176.000 -0.280 0.000 1.005 55 Q CA -1.111 54.508 55.803 -0.307 0.000 0.771 55 Q CB 1.197 29.485 28.738 -0.751 0.000 1.486 55 Q HN 0.526 nan 8.270 nan 0.000 0.422 56 K N 0.331 120.634 120.400 -0.161 0.000 2.596 56 K HA 0.402 4.725 4.320 0.004 0.000 0.211 56 K C -0.300 176.326 176.600 0.043 0.000 1.046 56 K CA 0.356 56.622 56.287 -0.034 0.000 1.202 56 K CB -0.451 32.078 32.500 0.049 0.000 0.925 56 K HN 0.411 nan 8.250 nan 0.000 0.486 57 F N -4.137 115.751 119.950 -0.104 0.000 2.779 57 F HA 0.686 5.215 4.527 0.003 0.000 0.316 57 F C -1.044 174.652 175.800 -0.173 0.000 1.164 57 F CA -2.230 55.691 58.000 -0.133 0.000 0.924 57 F CB 0.462 39.362 39.000 -0.167 0.000 1.348 57 F HN -0.196 nan 8.300 nan 0.000 0.467 58 c N 1.800 120.475 118.600 0.126 0.000 2.382 58 c HA 0.648 5.220 4.570 0.004 0.000 0.327 58 c C -0.252 173.938 174.090 0.167 0.000 1.250 58 c CA -0.509 55.848 56.329 0.047 0.000 1.707 58 c CB 0.360 42.910 42.510 0.066 0.000 2.272 58 c HN 0.699 nan 8.230 nan 0.000 0.506 59 Y N 1.593 122.014 120.300 0.202 0.000 2.240 59 Y HA 0.337 4.889 4.550 0.003 0.000 0.341 59 Y C 1.010 176.965 175.900 0.091 0.000 1.326 59 Y CA -0.112 58.090 58.100 0.170 0.000 1.569 59 Y CB 0.662 39.155 38.460 0.056 0.000 1.426 59 Y HN 0.566 nan 8.280 nan 0.000 0.587 60 K N -0.341 120.200 120.400 0.235 0.000 2.154 60 K HA 0.567 4.889 4.320 0.004 0.000 0.264 60 K C -0.213 176.453 176.600 0.110 0.000 1.008 60 K CA -0.740 55.623 56.287 0.128 0.000 0.937 60 K CB 0.196 32.746 32.500 0.084 0.000 1.002 60 K HN 0.604 nan 8.250 nan 0.000 0.469 61 Q N 1.114 120.961 119.800 0.078 0.000 2.474 61 Q HA 0.100 4.443 4.340 0.004 0.000 0.256 61 Q C 0.756 176.786 176.000 0.050 0.000 1.048 61 Q CA 0.454 56.294 55.803 0.063 0.000 0.922 61 Q CB -0.050 28.716 28.738 0.047 0.000 1.288 61 Q HN 0.815 nan 8.270 nan 0.000 0.484 62 c N -0.336 118.291 118.600 0.044 0.000 2.541 62 c HA 0.371 4.943 4.570 0.004 0.000 0.284 62 c C 2.061 176.166 174.090 0.025 0.000 1.341 62 c CA 1.301 57.649 56.329 0.033 0.000 1.732 62 c CB -0.581 41.949 42.510 0.032 0.000 2.126 62 c HN 1.068 nan 8.230 nan 0.000 0.505 63 H N -1.266 117.819 119.070 0.025 0.000 2.662 63 H HA 0.484 5.042 4.556 0.004 0.000 0.268 63 H C 1.227 176.566 175.328 0.019 0.000 1.152 63 H CA 1.507 57.567 56.048 0.020 0.000 1.072 63 H CB -1.476 28.297 29.762 0.017 0.000 1.660 63 H HN 0.648 nan 8.280 nan 0.000 0.584 64 N N -0.818 117.896 118.700 0.023 0.000 2.666 64 N HA -0.015 4.727 4.740 0.004 0.000 0.248 64 N C 0.712 176.233 175.510 0.019 0.000 1.118 64 N CA 1.630 54.693 53.050 0.022 0.000 0.722 64 N CB -2.240 36.258 38.487 0.019 0.000 1.050 64 N HN 1.906 nan 8.380 nan 0.000 0.550 65 S N -0.447 115.265 115.700 0.019 0.000 2.513 65 S HA 0.658 5.130 4.470 0.004 0.000 0.299 65 S C -0.039 174.570 174.600 0.016 0.000 1.087 65 S CA 0.016 58.225 58.200 0.015 0.000 1.012 65 S CB 0.705 63.913 63.200 0.013 0.000 1.044 65 S HN 0.933 nan 8.310 nan 0.000 0.485 66 E N 1.582 121.791 120.200 0.014 0.000 2.046 66 E HA 0.425 4.777 4.350 0.004 0.000 0.279 66 E C -0.203 176.404 176.600 0.011 0.000 0.989 66 E CA -0.832 55.576 56.400 0.013 0.000 0.798 66 E CB 0.174 29.881 29.700 0.011 0.000 1.086 66 E HN 0.446 nan 8.360 nan 0.000 0.399 67 L N 0.235 121.465 121.223 0.011 0.000 2.607 67 L HA 0.415 4.758 4.340 0.004 0.000 0.228 67 L C 0.122 176.996 176.870 0.007 0.000 1.123 67 L CA 0.113 54.959 54.840 0.009 0.000 0.890 67 L CB -0.806 41.258 42.059 0.010 0.000 1.103 67 L HN 0.458 nan 8.230 nan 0.000 0.468 68 E N 0.075 120.279 120.200 0.007 0.000 2.390 68 E HA 0.574 4.927 4.350 0.004 0.000 0.277 68 E C -1.107 175.495 176.600 0.004 0.000 0.939 68 E CA -0.620 55.783 56.400 0.004 0.000 0.769 68 E CB 2.323 32.025 29.700 0.003 0.000 1.251 68 E HN 0.371 nan 8.360 nan 0.000 0.450 69 E N 0.013 120.214 120.200 0.001 0.000 2.367 69 E HA 0.490 4.842 4.350 0.004 0.000 0.273 69 E C -1.149 175.450 176.600 -0.002 0.000 0.903 69 E CA -0.967 55.434 56.400 0.001 0.000 0.764 69 E CB 1.946 31.647 29.700 0.001 0.000 1.252 69 E HN 0.043 nan 8.360 nan 0.000 0.446 70 V N 2.903 122.815 119.914 -0.003 0.000 2.408 70 V HA 0.150 4.273 4.120 0.004 0.000 0.267 70 V C -0.157 175.934 176.094 -0.004 0.000 1.047 70 V CA -0.437 61.860 62.300 -0.005 0.000 0.937 70 V CB 0.409 32.227 31.823 -0.007 0.000 0.999 70 V HN 0.584 nan 8.190 nan 0.000 0.472 71 I N 5.122 125.689 120.570 -0.005 0.000 2.312 71 I HA 0.230 4.402 4.170 0.004 0.000 0.291 71 I C 0.879 176.993 176.117 -0.004 0.000 1.031 71 I CA -0.492 60.806 61.300 -0.004 0.000 1.293 71 I CB 0.684 38.682 38.000 -0.003 0.000 1.403 71 I HN 0.699 nan 8.210 nan 0.000 0.484 72 K N 6.453 126.850 120.400 -0.004 0.000 2.021 72 K HA 0.059 4.381 4.320 0.004 0.000 0.238 72 K C 0.267 176.865 176.600 -0.004 0.000 1.149 72 K CA -0.280 56.005 56.287 -0.004 0.000 1.105 72 K CB -1.210 31.288 32.500 -0.003 0.000 1.246 72 K HN 0.766 nan 8.250 nan 0.000 0.307 73 N N 0.000 118.697 118.700 -0.004 0.000 1.763 73 N HA 0.000 4.743 4.740 0.004 0.000 0.220 73 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 73 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 73 N HN 0.000 nan 8.380 nan 0.000 0.667