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 1o7y_1_B DATA FIRST_RESID 9 DATA SEQUENCE cTcISISNQP VNPRSLEKLE IIPASQFcPR VEIIATMKKK GEKRcLNPES DATA SEQUENCE KAIKNLLKAV SKE 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 9 c HA 0.000 nan 4.570 nan 0.000 0.325 9 c C 0.000 174.105 174.090 0.026 0.000 1.270 9 c CA 0.000 56.351 56.329 0.037 0.000 1.963 9 c CB 0.000 42.529 42.510 0.032 0.000 2.134 10 T N -1.683 112.883 114.554 0.021 0.000 3.031 10 T HA 0.099 4.449 4.350 0.000 0.000 0.254 10 T C 0.495 175.203 174.700 0.012 0.000 1.060 10 T CA 0.703 62.812 62.100 0.015 0.000 1.135 10 T CB -0.545 68.330 68.868 0.012 0.000 0.896 10 T HN 0.703 nan 8.240 nan 0.000 0.472 11 c N 1.887 120.494 118.600 0.012 0.000 2.566 11 c HA 0.488 5.058 4.570 0.000 0.000 0.393 11 c C 1.804 175.900 174.090 0.010 0.000 1.309 11 c CA -0.903 55.431 56.329 0.010 0.000 1.801 11 c CB -1.211 41.304 42.510 0.009 0.000 2.493 11 c HN 0.602 nan 8.230 nan 0.000 0.575 12 I N 2.857 123.432 120.570 0.008 0.000 3.603 12 I HA 0.046 4.216 4.170 0.000 0.000 0.297 12 I C 0.819 176.939 176.117 0.006 0.000 1.269 12 I CA 0.761 62.066 61.300 0.008 0.000 1.361 12 I CB 0.132 38.136 38.000 0.006 0.000 1.063 12 I HN 0.774 nan 8.210 nan 0.000 0.448 13 S N 0.036 115.740 115.700 0.006 0.000 2.583 13 S HA 0.395 4.865 4.470 0.000 0.000 0.294 13 S C -0.826 173.777 174.600 0.005 0.000 1.121 13 S CA -0.919 57.284 58.200 0.005 0.000 0.910 13 S CB 0.371 63.574 63.200 0.004 0.000 1.102 13 S HN 0.080 nan 8.310 nan 0.000 0.451 14 I N 2.766 123.339 120.570 0.004 0.000 2.677 14 I HA 0.567 4.737 4.170 0.000 0.000 0.305 14 I C 0.607 176.726 176.117 0.003 0.000 0.988 14 I CA -0.557 60.745 61.300 0.004 0.000 1.260 14 I CB 1.822 39.824 38.000 0.004 0.000 1.410 14 I HN 0.724 nan 8.210 nan 0.000 0.523 15 S N 2.726 118.428 115.700 0.003 0.000 2.482 15 S HA 0.365 4.835 4.470 0.000 0.000 0.303 15 S C 0.228 174.829 174.600 0.002 0.000 1.091 15 S CA -0.708 57.493 58.200 0.002 0.000 1.057 15 S CB 1.027 64.228 63.200 0.002 0.000 1.031 15 S HN 0.570 nan 8.310 nan 0.000 0.485 16 N N 2.294 120.996 118.700 0.002 0.000 2.280 16 N HA 0.101 4.841 4.740 0.000 0.000 0.192 16 N C -0.326 175.185 175.510 0.001 0.000 1.109 16 N CA 0.092 53.142 53.050 0.002 0.000 0.855 16 N CB 0.221 38.709 38.487 0.001 0.000 0.974 16 N HN 0.608 nan 8.380 nan 0.000 0.482 17 Q N 1.510 121.311 119.800 0.002 0.000 2.311 17 Q HA 0.210 4.550 4.340 0.000 0.000 0.272 17 Q C -2.048 173.953 176.000 0.001 0.000 1.012 17 Q CA -1.124 54.680 55.803 0.001 0.000 0.891 17 Q CB 0.147 28.886 28.738 0.001 0.000 1.201 17 Q HN 0.144 nan 8.270 nan 0.000 0.391 18 P HA 0.147 nan 4.420 nan 0.000 0.272 18 P C -0.926 176.374 177.300 0.001 0.000 1.223 18 P CA -0.252 62.849 63.100 0.001 0.000 0.784 18 P CB 0.711 32.411 31.700 0.001 0.000 0.923 19 V N 2.083 121.998 119.914 0.001 0.000 2.577 19 V HA 0.287 4.407 4.120 0.000 0.000 0.303 19 V C -0.026 176.069 176.094 0.001 0.000 1.042 19 V CA -0.801 61.500 62.300 0.001 0.000 0.872 19 V CB 1.573 33.397 31.823 0.002 0.000 0.998 19 V HN 0.500 nan 8.190 nan 0.000 0.423 20 N N 7.444 126.145 118.700 0.001 0.000 2.442 20 N HA 0.249 4.989 4.740 0.000 0.000 0.265 20 N C -0.829 174.682 175.510 0.001 0.000 1.138 20 N CA -1.345 51.705 53.050 0.001 0.000 0.956 20 N CB 1.386 39.874 38.487 0.001 0.000 1.067 20 N HN 0.345 nan 8.380 nan 0.000 0.474 21 P HA -0.256 nan 4.420 nan 0.000 0.216 21 P C 0.454 177.755 177.300 0.001 0.000 1.157 21 P CA 1.559 64.659 63.100 0.001 0.000 0.880 21 P CB 0.142 31.842 31.700 0.001 0.000 0.791 22 R N -0.348 120.152 120.500 0.001 0.000 2.397 22 R HA 0.022 4.362 4.340 0.000 0.000 0.213 22 R C 1.662 177.963 176.300 0.001 0.000 1.102 22 R CA 0.760 56.861 56.100 0.001 0.000 1.040 22 R CB -0.484 29.817 30.300 0.001 0.000 0.844 22 R HN 0.230 nan 8.270 nan 0.000 0.478 23 S N -0.175 115.526 115.700 0.001 0.000 2.559 23 S HA 0.212 4.682 4.470 0.000 0.000 0.226 23 S C 0.155 174.756 174.600 0.001 0.000 1.000 23 S CA -0.381 57.819 58.200 0.001 0.000 0.948 23 S CB 0.559 63.759 63.200 0.001 0.000 0.870 23 S HN 0.131 nan 8.310 nan 0.000 0.497 24 L N 2.254 123.478 121.223 0.001 0.000 2.313 24 L HA 0.269 4.609 4.340 0.000 0.000 0.282 24 L C 1.457 178.328 176.870 0.001 0.000 1.092 24 L CA -0.016 54.825 54.840 0.001 0.000 0.831 24 L CB 1.110 43.170 42.059 0.001 0.000 1.159 24 L HN 0.247 nan 8.230 nan 0.000 0.442 25 E N 4.194 124.395 120.200 0.001 0.000 2.045 25 E HA -0.002 4.348 4.350 0.000 0.000 0.190 25 E C -0.297 176.304 176.600 0.001 0.000 0.968 25 E CA 0.555 56.956 56.400 0.001 0.000 0.813 25 E CB 0.504 30.204 29.700 0.001 0.000 0.780 25 E HN 0.615 nan 8.360 nan 0.000 0.455 26 K N 0.648 121.049 120.400 0.002 0.000 2.553 26 K HA 0.387 4.707 4.320 0.000 0.000 0.250 26 K C -1.439 175.162 176.600 0.002 0.000 0.953 26 K CA -0.855 55.433 56.287 0.002 0.000 0.800 26 K CB 1.797 34.298 32.500 0.002 0.000 1.243 26 K HN -0.003 nan 8.250 nan 0.000 0.435 27 L N 1.671 122.896 121.223 0.002 0.000 2.295 27 L HA 0.458 4.798 4.340 0.000 0.000 0.285 27 L C -0.735 176.137 176.870 0.003 0.000 1.035 27 L CA 0.004 54.846 54.840 0.003 0.000 0.806 27 L CB 1.271 43.331 42.059 0.003 0.000 1.214 27 L HN 0.918 nan 8.230 nan 0.000 0.426 28 E N 4.746 124.948 120.200 0.004 0.000 2.210 28 E HA 0.506 4.856 4.350 0.000 0.000 0.266 28 E C -1.465 175.138 176.600 0.005 0.000 0.883 28 E CA -0.565 55.838 56.400 0.004 0.000 0.761 28 E CB 1.471 31.174 29.700 0.005 0.000 1.156 28 E HN 0.658 nan 8.360 nan 0.000 0.412 29 I N 5.824 126.397 120.570 0.006 0.000 2.389 29 I HA 0.342 4.512 4.170 0.000 0.000 0.288 29 I C -0.490 175.631 176.117 0.008 0.000 0.999 29 I CA -0.639 60.665 61.300 0.006 0.000 1.129 29 I CB 1.482 39.486 38.000 0.005 0.000 1.288 29 I HN 0.486 nan 8.210 nan 0.000 0.444 30 I N 8.601 129.177 120.570 0.009 0.000 2.555 30 I HA 0.266 4.436 4.170 0.000 0.000 0.275 30 I C -2.060 174.065 176.117 0.013 0.000 1.082 30 I CA -1.791 59.516 61.300 0.012 0.000 1.167 30 I CB 0.961 38.970 38.000 0.015 0.000 1.312 30 I HN 0.283 nan 8.210 nan 0.000 0.493 31 P HA -0.052 nan 4.420 nan 0.000 0.267 31 P C 0.050 177.358 177.300 0.014 0.000 1.201 31 P CA -0.207 62.900 63.100 0.010 0.000 0.775 31 P CB 0.707 32.413 31.700 0.009 0.000 0.854 32 A N 2.455 125.281 122.820 0.010 0.000 2.550 32 A HA 0.191 4.511 4.320 0.000 0.000 0.263 32 A C 1.207 178.799 177.584 0.014 0.000 1.065 32 A CA 0.476 52.518 52.037 0.009 0.000 0.786 32 A CB -1.057 17.943 19.000 -0.000 0.000 0.985 32 A HN 0.649 nan 8.150 nan 0.000 0.518 33 S N 2.151 117.868 115.700 0.028 0.000 2.623 33 S HA 0.303 4.774 4.470 0.000 0.000 0.278 33 S C 0.895 175.514 174.600 0.032 0.000 1.148 33 S CA 0.190 58.418 58.200 0.046 0.000 1.028 33 S CB 0.361 63.609 63.200 0.080 0.000 1.145 33 S HN 0.786 nan 8.310 nan 0.000 0.523 34 Q N -1.018 118.825 119.800 0.072 0.000 2.360 34 Q HA 0.352 4.692 4.340 0.000 0.000 0.202 34 Q C -0.706 175.203 176.000 -0.151 0.000 0.915 34 Q CA 0.460 56.260 55.803 -0.004 0.000 0.943 34 Q CB -0.365 28.423 28.738 0.084 0.000 1.064 34 Q HN 0.611 nan 8.270 nan 0.000 0.511 35 F N 0.668 120.618 119.950 -0.000 0.000 2.505 35 F HA 0.340 4.867 4.527 -0.000 0.000 0.383 35 F C -1.071 174.729 175.800 -0.000 0.000 1.509 35 F CA -0.896 57.104 58.000 -0.000 0.000 1.101 35 F CB 1.883 40.883 39.000 -0.000 0.000 1.367 35 F HN 0.160 nan 8.300 nan 0.000 0.523 36 c N 1.447 120.092 118.600 0.075 0.000 2.854 36 c HA 0.202 4.772 4.570 0.000 0.000 0.389 36 c C -2.161 171.935 174.090 0.010 0.000 0.915 36 c CA -0.768 55.591 56.329 0.050 0.000 1.236 36 c CB 0.026 42.574 42.510 0.063 0.000 1.505 36 c HN 0.170 nan 8.230 nan 0.000 0.542 37 P HA -0.058 nan 4.420 nan 0.000 0.240 37 P C 0.050 177.344 177.300 -0.009 0.000 1.186 37 P CA 1.220 64.307 63.100 -0.022 0.000 0.755 37 P CB -0.309 31.375 31.700 -0.027 0.000 0.870 38 R N -3.811 116.690 120.500 0.001 0.000 2.663 38 R HA 0.444 4.784 4.340 0.000 0.000 0.267 38 R C -0.933 175.371 176.300 0.007 0.000 1.038 38 R CA -0.983 55.118 56.100 0.002 0.000 0.886 38 R CB 0.484 30.785 30.300 0.002 0.000 1.249 38 R HN -0.370 nan 8.270 nan 0.000 0.463 39 V N 1.178 121.095 119.914 0.005 0.000 3.388 39 V HA -0.036 4.084 4.120 0.000 0.000 0.301 39 V C 0.243 176.342 176.094 0.008 0.000 1.160 39 V CA 0.766 63.069 62.300 0.007 0.000 1.277 39 V CB 0.453 32.279 31.823 0.004 0.000 1.018 39 V HN 0.781 nan 8.190 nan 0.000 0.504 40 E N 2.148 122.353 120.200 0.009 0.000 2.349 40 E HA 0.315 4.665 4.350 0.000 0.000 0.290 40 E C -1.609 174.996 176.600 0.007 0.000 0.901 40 E CA -0.605 55.801 56.400 0.009 0.000 0.800 40 E CB 1.662 31.369 29.700 0.012 0.000 1.303 40 E HN 0.342 nan 8.360 nan 0.000 0.397 41 I N 4.880 125.453 120.570 0.006 0.000 2.361 41 I HA 0.331 4.501 4.170 0.000 0.000 0.282 41 I C -0.003 176.117 176.117 0.005 0.000 1.075 41 I CA -0.392 60.911 61.300 0.005 0.000 1.205 41 I CB 0.038 38.041 38.000 0.004 0.000 1.406 41 I HN 0.497 nan 8.210 nan 0.000 0.481 42 I N 4.867 125.440 120.570 0.005 0.000 2.301 42 I HA 0.370 4.540 4.170 0.000 0.000 0.292 42 I C 0.825 176.944 176.117 0.004 0.000 1.046 42 I CA -0.230 61.073 61.300 0.005 0.000 1.282 42 I CB 1.121 39.124 38.000 0.005 0.000 1.409 42 I HN 0.541 nan 8.210 nan 0.000 0.484 43 A N 4.835 127.657 122.820 0.003 0.000 2.304 43 A HA 0.720 5.040 4.320 0.000 0.000 0.301 43 A C -0.036 177.550 177.584 0.003 0.000 1.132 43 A CA -0.302 51.737 52.037 0.003 0.000 0.819 43 A CB 0.659 19.660 19.000 0.003 0.000 1.094 43 A HN 0.632 nan 8.150 nan 0.000 0.492 44 T N 4.284 118.839 114.554 0.002 0.000 2.833 44 T HA 0.416 4.766 4.350 0.000 0.000 0.297 44 T C -0.079 174.622 174.700 0.002 0.000 1.015 44 T CA -0.442 61.659 62.100 0.002 0.000 0.963 44 T CB 0.542 69.411 68.868 0.002 0.000 0.955 44 T HN 0.581 nan 8.240 nan 0.000 0.449 45 M N 2.773 122.374 119.600 0.002 0.000 2.241 45 M HA 0.360 4.840 4.480 0.000 0.000 0.335 45 M C 1.386 177.687 176.300 0.001 0.000 1.122 45 M CA -0.264 55.037 55.300 0.001 0.000 1.164 45 M CB 0.662 33.263 32.600 0.001 0.000 1.459 45 M HN 0.532 nan 8.290 nan 0.000 0.461 46 K N 1.321 121.722 120.400 0.001 0.000 1.969 46 K HA -0.082 4.238 4.320 0.000 0.000 0.220 46 K C 0.235 176.836 176.600 0.001 0.000 1.040 46 K CA 1.220 57.508 56.287 0.001 0.000 0.981 46 K CB -0.264 32.237 32.500 0.001 0.000 0.746 46 K HN 0.366 nan 8.250 nan 0.000 0.444 47 K N 1.251 121.651 120.400 0.001 0.000 2.580 47 K HA -0.139 4.181 4.320 0.000 0.000 0.278 47 K C 0.940 177.541 176.600 0.001 0.000 0.960 47 K CA 1.435 57.723 56.287 0.001 0.000 0.988 47 K CB -0.254 32.246 32.500 0.001 0.000 0.887 47 K HN 0.395 nan 8.250 nan 0.000 0.509 48 K N 0.917 121.317 120.400 0.001 0.000 3.362 48 K HA -0.287 4.033 4.320 0.000 0.000 0.294 48 K C 1.370 177.971 176.600 0.001 0.000 1.140 48 K CA 2.998 59.286 56.287 0.001 0.000 0.986 48 K CB -2.495 30.005 32.500 0.001 0.000 1.374 48 K HN 1.819 nan 8.250 nan 0.000 0.405 49 G N -0.328 108.473 108.800 0.001 0.000 2.221 49 G HA2 -0.255 3.705 3.960 0.000 0.000 0.265 49 G HA3 -0.255 3.705 3.960 0.000 0.000 0.265 49 G C -0.200 174.701 174.900 0.001 0.000 1.041 49 G CA 0.653 45.753 45.100 0.001 0.000 0.807 49 G HN 1.123 nan 8.290 nan 0.000 0.502 50 E N 0.466 120.666 120.200 0.001 0.000 2.558 50 E HA 0.071 4.421 4.350 0.000 0.000 0.255 50 E C 0.363 176.964 176.600 0.002 0.000 0.968 50 E CA 0.590 56.991 56.400 0.001 0.000 0.939 50 E CB 0.256 29.956 29.700 0.001 0.000 0.921 50 E HN 0.342 nan 8.360 nan 0.000 0.477 51 K N 4.521 124.922 120.400 0.002 0.000 2.293 51 K HA 0.309 4.629 4.320 0.000 0.000 0.267 51 K C 0.057 176.658 176.600 0.003 0.000 1.010 51 K CA -0.511 55.777 56.287 0.002 0.000 0.875 51 K CB 1.740 34.241 32.500 0.002 0.000 1.106 51 K HN 0.515 nan 8.250 nan 0.000 0.450 52 R N 1.078 121.580 120.500 0.003 0.000 2.740 52 R HA 0.453 4.793 4.340 0.000 0.000 0.273 52 R C -0.898 175.404 176.300 0.004 0.000 0.998 52 R CA -0.654 55.448 56.100 0.003 0.000 0.900 52 R CB 0.695 30.997 30.300 0.003 0.000 1.223 52 R HN 0.519 nan 8.270 nan 0.000 0.466 53 c N 1.730 120.333 118.600 0.004 0.000 2.396 53 c HA 0.593 5.163 4.570 0.000 0.000 0.359 53 c C -0.178 173.914 174.090 0.004 0.000 1.307 53 c CA -0.593 55.739 56.329 0.004 0.000 2.392 53 c CB 0.157 42.670 42.510 0.005 0.000 2.245 53 c HN 0.607 nan 8.230 nan 0.000 0.615 54 L N 1.930 123.155 121.223 0.004 0.000 2.410 54 L HA 0.346 4.686 4.340 0.000 0.000 0.270 54 L C -0.329 176.543 176.870 0.003 0.000 0.983 54 L CA -0.408 54.434 54.840 0.003 0.000 0.822 54 L CB 1.159 43.220 42.059 0.003 0.000 1.285 54 L HN 0.649 nan 8.230 nan 0.000 0.409 55 N N 5.401 124.102 118.700 0.003 0.000 2.429 55 N HA 0.029 4.769 4.740 0.000 0.000 0.271 55 N C -1.460 174.051 175.510 0.002 0.000 1.272 55 N CA -1.103 51.949 53.050 0.002 0.000 0.921 55 N CB 1.215 39.703 38.487 0.002 0.000 1.128 55 N HN 0.396 nan 8.380 nan 0.000 0.481 56 P HA -0.157 nan 4.420 nan 0.000 0.218 56 P C 0.419 177.720 177.300 0.001 0.000 1.146 56 P CA 1.246 64.347 63.100 0.002 0.000 0.813 56 P CB 0.527 32.228 31.700 0.002 0.000 0.778 57 E N 0.413 120.614 120.200 0.001 0.000 2.076 57 E HA -0.033 4.317 4.350 0.000 0.000 0.190 57 E C 1.229 177.830 176.600 0.001 0.000 0.979 57 E CA 0.267 56.668 56.400 0.001 0.000 0.807 57 E CB -1.074 28.627 29.700 0.001 0.000 0.761 57 E HN 0.169 nan 8.360 nan 0.000 0.454 58 S N 1.014 116.715 115.700 0.001 0.000 2.558 58 S HA -0.118 4.353 4.470 0.000 0.000 0.297 58 S C 1.235 175.835 174.600 0.001 0.000 1.283 58 S CA 0.022 58.222 58.200 0.001 0.000 1.044 58 S CB 0.566 63.767 63.200 0.001 0.000 0.789 58 S HN -0.005 nan 8.310 nan 0.000 0.500 59 K N 3.529 123.929 120.400 0.001 0.000 2.116 59 K HA 0.017 4.337 4.320 0.000 0.000 0.203 59 K C 2.329 178.929 176.600 0.001 0.000 1.052 59 K CA 1.315 57.602 56.287 0.001 0.000 0.952 59 K CB -0.979 31.521 32.500 0.001 0.000 0.729 59 K HN 0.727 nan 8.250 nan 0.000 0.446 60 A N 1.758 124.579 122.820 0.001 0.000 2.070 60 A HA -0.120 4.200 4.320 0.000 0.000 0.220 60 A C 1.956 179.541 177.584 0.001 0.000 1.159 60 A CA 1.019 53.057 52.037 0.001 0.000 0.656 60 A CB -0.459 18.542 19.000 0.001 0.000 0.800 60 A HN 0.109 nan 8.150 nan 0.000 0.453 61 I N 0.017 120.587 120.570 0.001 0.000 2.439 61 I HA -0.149 4.022 4.170 0.000 0.000 0.251 61 I C 1.407 177.525 176.117 0.001 0.000 1.139 61 I CA 1.071 62.372 61.300 0.002 0.000 1.438 61 I CB -1.299 36.702 38.000 0.002 0.000 1.085 61 I HN 0.354 nan 8.210 nan 0.000 0.427 62 K N 1.730 122.131 120.400 0.001 0.000 2.665 62 K HA -0.099 4.221 4.320 0.000 0.000 0.196 62 K C 0.945 177.545 176.600 0.001 0.000 1.021 62 K CA 0.446 56.734 56.287 0.001 0.000 1.066 62 K CB -0.294 32.207 32.500 0.001 0.000 0.849 62 K HN 0.294 nan 8.250 nan 0.000 0.500 63 N N -0.107 118.594 118.700 0.001 0.000 1.856 63 N HA -0.063 4.677 4.740 0.000 0.000 0.223 63 N C 0.611 176.122 175.510 0.001 0.000 1.438 63 N CA 0.014 53.064 53.050 0.001 0.000 0.693 63 N CB -0.118 38.369 38.487 0.001 0.000 1.051 63 N HN 0.138 nan 8.380 nan 0.000 0.563 64 L N 0.826 122.050 121.223 0.001 0.000 2.217 64 L HA 0.263 4.603 4.340 0.000 0.000 0.211 64 L C 1.451 178.322 176.870 0.001 0.000 1.107 64 L CA 1.237 56.078 54.840 0.001 0.000 0.783 64 L CB -0.372 41.688 42.059 0.002 0.000 0.919 64 L HN 0.114 nan 8.230 nan 0.000 0.442 65 L N -0.288 120.936 121.223 0.002 0.000 2.044 65 L HA -0.140 4.200 4.340 0.000 0.000 0.205 65 L C 2.437 179.308 176.870 0.001 0.000 1.075 65 L CA 1.655 56.495 54.840 0.002 0.000 0.747 65 L CB -0.947 41.114 42.059 0.002 0.000 0.903 65 L HN 0.235 nan 8.230 nan 0.000 0.435 66 K N -0.501 119.900 120.400 0.001 0.000 2.152 66 K HA -0.172 4.148 4.320 0.000 0.000 0.206 66 K C 2.082 178.683 176.600 0.001 0.000 1.048 66 K CA 1.290 57.578 56.287 0.001 0.000 0.933 66 K CB -0.426 32.075 32.500 0.001 0.000 0.721 66 K HN 0.332 nan 8.250 nan 0.000 0.447 67 A N 1.958 124.779 122.820 0.001 0.000 1.828 67 A HA -0.101 4.219 4.320 0.000 0.000 0.215 67 A C 1.593 179.178 177.584 0.001 0.000 1.203 67 A CA 1.446 53.483 52.037 0.001 0.000 0.614 67 A CB -0.980 18.021 19.000 0.001 0.000 0.844 67 A HN 0.204 nan 8.150 nan 0.000 0.445 68 V N -1.653 118.262 119.914 0.001 0.000 2.357 68 V HA 0.414 4.535 4.120 0.000 0.000 0.239 68 V C 0.365 176.460 176.094 0.001 0.000 1.168 68 V CA 0.988 63.289 62.300 0.001 0.000 1.262 68 V CB -0.699 31.125 31.823 0.001 0.000 1.314 68 V HN 0.379 nan 8.190 nan 0.000 0.486 69 S N 1.783 117.484 115.700 0.001 0.000 4.471 69 S HA 0.273 4.743 4.470 0.000 0.000 0.191 69 S C 0.384 174.985 174.600 0.001 0.000 1.128 69 S CA -0.090 58.110 58.200 0.001 0.000 1.153 69 S CB 0.012 63.213 63.200 0.001 0.000 1.583 69 S HN 0.748 nan 8.310 nan 0.000 0.590 70 K N 1.874 122.275 120.400 0.001 0.000 4.007 70 K HA -0.155 4.165 4.320 0.000 0.000 0.279 70 K C -0.367 176.233 176.600 0.001 0.000 0.919 70 K CA 0.969 57.256 56.287 0.001 0.000 0.800 70 K CB -1.478 31.023 32.500 0.001 0.000 1.572 70 K HN 0.650 nan 8.250 nan 0.000 0.443 71 E N 0.000 120.200 120.200 0.001 0.000 2.725 71 E HA 0.000 4.350 4.350 0.000 0.000 0.291 71 E CA 0.000 nan 56.400 nan 0.000 0.976 71 E CB 0.000 nan 29.700 nan 0.000 0.812 71 E HN 0.000 nan 8.360 nan 0.000 0.440