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 5ebx_1_A DATA FIRST_RESID 1 DATA SEQUENCE RIcFNHQSSQ PQTTKTcSPG ESScYNKQWS DFRGTIIERG cGcPTVKPGI DATA SEQUENCE KLSccESEVc NN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.277 176.300 -0.038 0.000 0.893 1 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 1 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 2 I N 4.078 124.609 120.570 -0.065 0.000 2.436 2 I HA 0.558 4.728 4.170 -0.001 0.000 0.289 2 I C -0.479 175.550 176.117 -0.146 0.000 1.010 2 I CA -0.874 60.365 61.300 -0.101 0.000 1.098 2 I CB 1.966 39.893 38.000 -0.122 0.000 1.266 2 I HN 0.565 nan 8.210 nan 0.000 0.434 3 c N 4.370 122.886 118.600 -0.140 0.000 2.848 3 c HA 0.552 5.121 4.570 -0.001 0.000 0.317 3 c C -0.041 173.953 174.090 -0.161 0.000 1.260 3 c CA -0.807 55.433 56.329 -0.149 0.000 1.656 3 c CB 1.730 44.203 42.510 -0.063 0.000 2.174 3 c HN 0.515 nan 8.230 nan 0.000 0.479 4 F N 2.502 122.444 119.950 -0.013 0.000 2.418 4 F HA 0.252 4.781 4.527 0.002 0.000 0.341 4 F C 1.471 177.254 175.800 -0.029 0.000 1.120 4 F CA 0.376 58.401 58.000 0.042 0.000 1.232 4 F CB 0.904 39.961 39.000 0.094 0.000 1.175 4 F HN 0.760 nan 8.300 nan 0.000 0.569 5 N N 0.453 119.304 118.700 0.252 0.000 2.167 5 N HA -0.042 4.697 4.740 -0.001 0.000 0.234 5 N C -0.530 175.020 175.510 0.067 0.000 1.312 5 N CA -0.345 52.744 53.050 0.064 0.000 0.861 5 N CB -0.417 38.098 38.487 0.047 0.000 1.217 5 N HN 0.602 nan 8.380 nan 0.000 0.504 6 H N -0.661 118.430 119.070 0.035 0.000 2.505 6 H HA 0.384 4.939 4.556 -0.002 0.000 0.355 6 H C -0.799 174.505 175.328 -0.039 0.000 1.179 6 H CA -0.422 55.624 56.048 -0.004 0.000 1.343 6 H CB 1.024 30.779 29.762 -0.012 0.000 1.501 6 H HN 0.151 nan 8.280 nan 0.000 0.569 7 Q N 1.290 121.033 119.800 -0.095 0.000 2.243 7 Q HA 0.256 4.595 4.340 -0.001 0.000 0.252 7 Q C 0.110 176.038 176.000 -0.119 0.000 0.909 7 Q CA -0.106 55.615 55.803 -0.137 0.000 0.922 7 Q CB 0.880 29.575 28.738 -0.072 0.000 1.215 7 Q HN 0.947 nan 8.270 nan 0.000 0.427 8 S N 2.212 117.806 115.700 -0.176 0.000 4.149 8 S HA -0.320 4.149 4.470 -0.001 0.000 0.538 8 S C 0.761 175.325 174.600 -0.060 0.000 1.403 8 S CA 1.686 59.802 58.200 -0.140 0.000 3.774 8 S CB -1.343 61.774 63.200 -0.138 0.000 1.805 8 S HN 0.746 nan 8.310 nan 0.000 0.471 9 S N 3.188 118.871 115.700 -0.028 0.000 2.561 9 S HA 0.180 4.649 4.470 -0.001 0.000 0.245 9 S C 0.442 175.055 174.600 0.021 0.000 1.001 9 S CA -0.423 57.779 58.200 0.003 0.000 1.002 9 S CB -0.142 63.038 63.200 -0.033 0.000 0.805 9 S HN 0.491 nan 8.310 nan 0.000 0.458 10 Q N 1.427 121.273 119.800 0.076 0.000 2.407 10 Q HA 0.381 4.720 4.340 -0.001 0.000 0.214 10 Q C -2.733 173.254 176.000 -0.023 0.000 1.043 10 Q CA -2.056 53.769 55.803 0.036 0.000 0.983 10 Q CB -0.796 27.965 28.738 0.038 0.000 1.211 10 Q HN 0.032 nan 8.270 nan 0.000 0.564 11 P HA -0.045 nan 4.420 nan 0.000 0.268 11 P C -0.805 176.308 177.300 -0.311 0.000 1.204 11 P CA 0.282 63.288 63.100 -0.157 0.000 0.768 11 P CB 0.345 31.993 31.700 -0.086 0.000 0.842 12 Q N 1.127 120.634 119.800 -0.488 0.000 2.286 12 Q HA 0.238 4.577 4.340 -0.001 0.000 0.290 12 Q C 0.439 176.346 176.000 -0.156 0.000 1.049 12 Q CA 0.611 56.036 55.803 -0.629 0.000 0.923 12 Q CB -0.128 28.388 28.738 -0.370 0.000 1.183 12 Q HN 0.528 nan 8.270 nan 0.000 0.383 13 T N -1.055 113.515 114.554 0.026 0.000 2.912 13 T HA 0.620 4.969 4.350 -0.001 0.000 0.299 13 T C -0.215 174.629 174.700 0.240 0.000 1.052 13 T CA -0.922 61.257 62.100 0.132 0.000 0.996 13 T CB 1.955 70.885 68.868 0.104 0.000 1.070 13 T HN 0.583 nan 8.240 nan 0.000 0.465 14 T N -0.537 114.077 114.554 0.101 0.000 2.940 14 T HA 0.780 5.129 4.350 -0.001 0.000 0.288 14 T C -0.862 173.840 174.700 0.003 0.000 1.045 14 T CA -0.952 61.154 62.100 0.009 0.000 1.018 14 T CB 2.050 70.839 68.868 -0.132 0.000 1.151 14 T HN 0.908 nan 8.240 nan 0.000 0.529 15 K N 0.354 120.738 120.400 -0.027 0.000 2.501 15 K HA 0.480 4.799 4.320 -0.001 0.000 0.252 15 K C -1.233 175.348 176.600 -0.031 0.000 0.934 15 K CA -0.551 55.728 56.287 -0.014 0.000 0.797 15 K CB 2.175 34.678 32.500 0.004 0.000 1.270 15 K HN 0.746 nan 8.250 nan 0.000 0.431 16 T N 3.099 117.641 114.554 -0.019 0.000 2.743 16 T HA 0.214 4.563 4.350 -0.001 0.000 0.293 16 T C -0.070 174.627 174.700 -0.006 0.000 0.945 16 T CA -0.370 61.718 62.100 -0.020 0.000 1.030 16 T CB -0.060 68.798 68.868 -0.018 0.000 0.912 16 T HN 0.554 nan 8.240 nan 0.000 0.483 17 c N 3.647 122.244 118.600 -0.005 0.000 2.656 17 c HA 0.429 4.998 4.570 -0.001 0.000 0.391 17 c C 1.532 175.627 174.090 0.009 0.000 1.300 17 c CA -0.936 55.398 56.329 0.009 0.000 2.302 17 c CB -0.098 42.420 42.510 0.013 0.000 2.655 17 c HN 1.004 nan 8.230 nan 0.000 0.656 18 S N 1.856 117.565 115.700 0.015 0.000 2.593 18 S HA 0.304 4.773 4.470 -0.001 0.000 0.269 18 S C -2.688 171.918 174.600 0.009 0.000 1.334 18 S CA -0.795 57.412 58.200 0.012 0.000 1.015 18 S CB -0.482 62.727 63.200 0.014 0.000 0.912 18 S HN 0.625 nan 8.310 nan 0.000 0.541 19 P HA 0.210 nan 4.420 nan 0.000 0.263 19 P C 1.145 178.449 177.300 0.006 0.000 1.175 19 P CA 1.467 64.570 63.100 0.005 0.000 0.761 19 P CB -0.142 31.560 31.700 0.004 0.000 0.794 20 G N 1.247 110.050 108.800 0.005 0.000 2.205 20 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.261 20 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.261 20 G C 0.287 175.193 174.900 0.009 0.000 0.980 20 G CA 0.131 45.235 45.100 0.006 0.000 0.632 20 G HN 0.639 nan 8.290 nan 0.000 0.533 21 E N 1.315 121.523 120.200 0.012 0.000 2.299 21 E HA 0.556 4.906 4.350 -0.001 0.000 0.272 21 E C 1.379 177.989 176.600 0.017 0.000 1.043 21 E CA 0.462 56.873 56.400 0.019 0.000 0.895 21 E CB 0.795 30.511 29.700 0.026 0.000 1.011 21 E HN 0.505 nan 8.360 nan 0.000 0.432 22 S N 1.664 117.376 115.700 0.020 0.000 2.512 22 S HA 0.241 4.710 4.470 -0.001 0.000 0.216 22 S C 0.386 175.001 174.600 0.026 0.000 1.006 22 S CA -0.356 57.854 58.200 0.018 0.000 0.915 22 S CB 0.376 63.585 63.200 0.014 0.000 0.824 22 S HN 0.215 nan 8.310 nan 0.000 0.497 23 S N 0.412 116.136 115.700 0.040 0.000 2.664 23 S HA 0.747 5.216 4.470 -0.001 0.000 0.304 23 S C -0.551 174.094 174.600 0.076 0.000 1.099 23 S CA -0.653 57.581 58.200 0.057 0.000 1.003 23 S CB 1.370 64.612 63.200 0.069 0.000 1.092 23 S HN 0.502 nan 8.310 nan 0.000 0.525 24 c N 1.767 120.418 118.600 0.084 0.000 2.707 24 c HA 0.836 5.405 4.570 -0.001 0.000 0.313 24 c C -0.874 173.303 174.090 0.146 0.000 1.209 24 c CA -0.914 55.462 56.329 0.077 0.000 1.635 24 c CB 0.384 42.910 42.510 0.027 0.000 2.206 24 c HN 0.964 nan 8.230 nan 0.000 0.485 25 Y N 0.532 120.859 120.300 0.044 0.000 2.605 25 Y HA 0.727 5.275 4.550 -0.002 0.000 0.343 25 Y C -0.826 175.103 175.900 0.048 0.000 1.036 25 Y CA -1.071 57.055 58.100 0.043 0.000 1.065 25 Y CB 1.262 39.745 38.460 0.038 0.000 1.288 25 Y HN 0.578 nan 8.280 nan 0.000 0.481 26 N N 2.566 121.379 118.700 0.188 0.000 2.549 26 N HA 0.271 5.011 4.740 -0.001 0.000 0.281 26 N C -1.948 173.704 175.510 0.235 0.000 1.084 26 N CA -0.474 52.634 53.050 0.097 0.000 0.862 26 N CB 1.658 40.165 38.487 0.034 0.000 1.333 26 N HN 0.850 nan 8.380 nan 0.000 0.523 27 K N 1.621 122.209 120.400 0.313 0.000 2.123 27 K HA 0.342 4.662 4.320 -0.001 0.000 0.259 27 K C -0.667 176.100 176.600 0.278 0.000 0.960 27 K CA -0.595 55.899 56.287 0.345 0.000 0.872 27 K CB 2.040 34.831 32.500 0.485 0.000 1.079 27 K HN 0.515 nan 8.250 nan 0.000 0.440 28 Q N 3.055 123.035 119.800 0.300 0.000 2.284 28 Q HA 0.413 4.753 4.340 -0.001 0.000 0.269 28 Q C -2.098 174.101 176.000 0.332 0.000 1.026 28 Q CA -0.760 55.149 55.803 0.177 0.000 0.831 28 Q CB 1.415 30.189 28.738 0.061 0.000 1.322 28 Q HN 0.718 nan 8.270 nan 0.000 0.419 29 W N 1.348 122.650 121.300 0.004 0.000 3.066 29 W HA 0.752 5.411 4.660 -0.002 0.000 0.330 29 W C -1.979 174.537 176.519 -0.004 0.000 1.253 29 W CA -0.719 56.629 57.345 0.005 0.000 1.187 29 W CB 0.727 30.193 29.460 0.010 0.000 1.434 29 W HN 0.403 nan 8.180 nan 0.000 0.572 30 S N 1.806 117.583 115.700 0.127 0.000 2.503 30 S HA 0.653 5.122 4.470 -0.001 0.000 0.301 30 S C -1.025 173.690 174.600 0.192 0.000 1.087 30 S CA -0.680 57.524 58.200 0.006 0.000 1.042 30 S CB 1.688 64.901 63.200 0.021 0.000 1.043 30 S HN 0.538 nan 8.310 nan 0.000 0.489 31 D N -0.024 120.432 120.400 0.094 0.000 2.781 31 D HA 0.344 4.983 4.640 -0.001 0.000 0.295 31 D C 0.663 177.018 176.300 0.092 0.000 1.143 31 D CA -1.031 53.082 54.000 0.188 0.000 1.076 31 D CB -0.329 40.632 40.800 0.268 0.000 1.444 31 D HN 0.390 nan 8.370 nan 0.000 0.567 32 F N -0.677 119.309 119.950 0.061 0.000 2.333 32 F HA 0.183 4.709 4.527 -0.001 0.000 0.300 32 F C 1.828 177.638 175.800 0.017 0.000 1.083 32 F CA 0.566 58.587 58.000 0.034 0.000 1.395 32 F CB -0.423 38.597 39.000 0.035 0.000 1.056 32 F HN 0.036 nan 8.300 nan 0.000 0.529 33 R N 0.822 120.938 120.500 -0.639 0.000 2.075 33 R HA 0.378 4.718 4.340 -0.001 0.000 0.226 33 R C 1.114 177.268 176.300 -0.243 0.000 1.114 33 R CA 0.909 56.716 56.100 -0.488 0.000 0.972 33 R CB -0.432 29.526 30.300 -0.570 0.000 0.869 33 R HN 0.565 nan 8.270 nan 0.000 0.437 34 G N -0.973 107.699 108.800 -0.214 0.000 2.351 34 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.279 34 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.279 34 G C -1.307 173.471 174.900 -0.203 0.000 1.297 34 G CA -0.867 44.135 45.100 -0.164 0.000 0.886 34 G HN -0.035 nan 8.290 nan 0.000 0.493 35 T N 1.322 115.759 114.554 -0.196 0.000 2.743 35 T HA 0.583 4.932 4.350 -0.001 0.000 0.293 35 T C 0.294 174.788 174.700 -0.343 0.000 0.945 35 T CA 0.183 62.142 62.100 -0.234 0.000 1.030 35 T CB 0.299 69.078 68.868 -0.149 0.000 0.912 35 T HN 0.459 nan 8.240 nan 0.000 0.483 36 I N 4.001 124.228 120.570 -0.570 0.000 2.412 36 I HA 0.509 4.678 4.170 -0.001 0.000 0.296 36 I C -0.248 175.511 176.117 -0.597 0.000 0.987 36 I CA -0.881 59.979 61.300 -0.733 0.000 1.180 36 I CB 1.665 38.822 38.000 -1.405 0.000 1.340 36 I HN 0.436 nan 8.210 nan 0.000 0.455 37 I N 5.323 125.662 120.570 -0.385 0.000 2.439 37 I HA 0.288 4.457 4.170 -0.001 0.000 0.283 37 I C -0.285 175.727 176.117 -0.174 0.000 1.023 37 I CA -0.330 60.837 61.300 -0.221 0.000 1.100 37 I CB 1.655 39.552 38.000 -0.172 0.000 1.238 37 I HN 0.623 nan 8.210 nan 0.000 0.445 38 E N 7.029 127.211 120.200 -0.030 0.000 2.179 38 E HA 0.570 4.919 4.350 -0.001 0.000 0.275 38 E C -0.978 175.581 176.600 -0.069 0.000 0.945 38 E CA -0.720 55.712 56.400 0.053 0.000 0.792 38 E CB 1.522 31.432 29.700 0.351 0.000 1.125 38 E HN 0.506 nan 8.360 nan 0.000 0.397 39 R N 1.671 122.019 120.500 -0.253 0.000 2.744 39 R HA 0.790 5.129 4.340 -0.001 0.000 0.279 39 R C -0.230 175.730 176.300 -0.567 0.000 0.977 39 R CA -0.958 54.851 56.100 -0.486 0.000 0.906 39 R CB 2.251 32.367 30.300 -0.306 0.000 1.197 39 R HN 0.652 nan 8.270 nan 0.000 0.463 40 G N 0.290 108.597 108.800 -0.822 0.000 2.348 40 G HA2 0.278 4.237 3.960 -0.001 0.000 0.296 40 G HA3 0.278 4.237 3.960 -0.001 0.000 0.296 40 G C -1.347 173.429 174.900 -0.207 0.000 1.258 40 G CA -0.633 44.229 45.100 -0.396 0.000 0.868 40 G HN 0.608 nan 8.290 nan 0.000 0.488 41 c N 0.414 119.053 118.600 0.065 0.000 2.398 41 c HA 0.920 5.489 4.570 -0.001 0.000 0.364 41 c C 1.229 175.496 174.090 0.295 0.000 1.219 41 c CA 1.211 57.621 56.329 0.134 0.000 2.312 41 c CB 0.084 42.644 42.510 0.084 0.000 2.428 41 c HN 2.347 nan 8.230 nan 0.000 0.564 42 G N 0.452 109.378 108.800 0.210 0.000 2.728 42 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.294 42 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.294 42 G C -0.673 174.355 174.900 0.213 0.000 1.342 42 G CA -0.094 45.105 45.100 0.165 0.000 0.866 42 G HN 1.279 nan 8.290 nan 0.000 0.534 43 c N 3.109 121.746 118.600 0.061 0.000 2.978 43 c HA 0.666 5.235 4.570 -0.001 0.000 0.274 43 c C -1.286 172.740 174.090 -0.107 0.000 1.087 43 c CA -0.873 55.457 56.329 0.001 0.000 1.453 43 c CB -0.581 41.949 42.510 0.032 0.000 1.838 43 c HN 0.853 nan 8.230 nan 0.000 0.470 44 P HA 0.236 nan 4.420 nan 0.000 0.273 44 P C -0.073 177.124 177.300 -0.172 0.000 1.250 44 P CA 0.268 63.210 63.100 -0.262 0.000 0.793 44 P CB 0.462 31.892 31.700 -0.450 0.000 1.011 45 T N 0.409 114.881 114.554 -0.136 0.000 2.901 45 T HA 0.163 4.512 4.350 -0.001 0.000 0.301 45 T C 0.291 174.932 174.700 -0.099 0.000 1.012 45 T CA -0.429 61.613 62.100 -0.096 0.000 1.135 45 T CB 0.031 68.853 68.868 -0.076 0.000 0.936 45 T HN 0.153 nan 8.240 nan 0.000 0.539 46 V N 4.402 124.273 119.914 -0.071 0.000 2.493 46 V HA 0.181 4.300 4.120 -0.001 0.000 0.292 46 V C 0.529 176.586 176.094 -0.062 0.000 1.016 46 V CA 0.036 62.302 62.300 -0.057 0.000 1.097 46 V CB -0.277 31.526 31.823 -0.034 0.000 0.947 46 V HN 0.726 nan 8.190 nan 0.000 0.479 47 K N 7.089 127.445 120.400 -0.073 0.000 2.324 47 K HA 0.492 4.811 4.320 -0.001 0.000 0.253 47 K C -2.709 173.850 176.600 -0.068 0.000 0.932 47 K CA -2.211 54.026 56.287 -0.083 0.000 0.799 47 K CB 2.403 34.829 32.500 -0.124 0.000 1.154 47 K HN 0.437 nan 8.250 nan 0.000 0.425 48 P HA -0.025 nan 4.420 nan 0.000 0.260 48 P C 0.394 177.673 177.300 -0.035 0.000 1.172 48 P CA 0.963 64.042 63.100 -0.036 0.000 0.760 48 P CB 0.266 31.948 31.700 -0.031 0.000 0.773 49 G N 2.636 111.432 108.800 -0.008 0.000 2.143 49 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.248 49 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.248 49 G C 0.027 174.952 174.900 0.042 0.000 0.991 49 G CA 0.178 45.289 45.100 0.018 0.000 0.689 49 G HN 0.781 nan 8.290 nan 0.000 0.522 50 I N -1.190 119.393 120.570 0.022 0.000 2.465 50 I HA 0.655 4.825 4.170 -0.001 0.000 0.291 50 I C -0.286 175.877 176.117 0.076 0.000 1.014 50 I CA -1.467 59.874 61.300 0.069 0.000 1.093 50 I CB 1.301 39.286 38.000 -0.025 0.000 1.267 50 I HN 0.059 nan 8.210 nan 0.000 0.431 51 K N 7.255 127.730 120.400 0.125 0.000 2.276 51 K HA 0.541 4.860 4.320 -0.001 0.000 0.283 51 K C -0.910 175.756 176.600 0.110 0.000 1.044 51 K CA -0.527 55.819 56.287 0.098 0.000 0.944 51 K CB 1.818 34.374 32.500 0.093 0.000 1.012 51 K HN 0.603 nan 8.250 nan 0.000 0.472 52 L N 1.648 122.919 121.223 0.080 0.000 2.409 52 L HA 0.290 4.630 4.340 -0.001 0.000 0.272 52 L C -1.147 175.771 176.870 0.080 0.000 0.980 52 L CA -0.407 54.487 54.840 0.089 0.000 0.826 52 L CB 2.158 44.244 42.059 0.045 0.000 1.268 52 L HN 0.628 nan 8.230 nan 0.000 0.407 53 S N 3.320 119.084 115.700 0.106 0.000 2.532 53 S HA 0.652 5.121 4.470 -0.001 0.000 0.299 53 S C -1.040 173.629 174.600 0.115 0.000 1.105 53 S CA -0.392 57.861 58.200 0.088 0.000 1.018 53 S CB 1.029 64.272 63.200 0.071 0.000 1.021 53 S HN 0.676 nan 8.310 nan 0.000 0.483 54 c N 3.952 122.607 118.600 0.091 0.000 2.507 54 c HA 0.887 5.456 4.570 -0.001 0.000 0.319 54 c C 0.042 174.175 174.090 0.071 0.000 1.208 54 c CA -0.853 55.535 56.329 0.099 0.000 1.619 54 c CB -0.126 42.434 42.510 0.084 0.000 2.230 54 c HN 1.052 nan 8.230 nan 0.000 0.492 55 c N 0.889 119.533 118.600 0.072 0.000 3.090 55 c HA 0.776 5.345 4.570 -0.001 0.000 0.305 55 c C -0.716 173.401 174.090 0.046 0.000 1.292 55 c CA -0.627 55.733 56.329 0.052 0.000 1.482 55 c CB 1.141 43.682 42.510 0.052 0.000 1.897 55 c HN 0.920 nan 8.230 nan 0.000 0.469 56 E N 1.701 121.921 120.200 0.034 0.000 3.786 56 E HA 0.492 4.841 4.350 -0.001 0.000 0.215 56 E C -0.342 176.268 176.600 0.017 0.000 1.188 56 E CA 0.150 56.565 56.400 0.025 0.000 1.248 56 E CB 0.929 30.643 29.700 0.022 0.000 1.260 56 E HN 0.898 nan 8.360 nan 0.000 0.426 57 S N -0.223 115.486 115.700 0.014 0.000 2.565 57 S HA 0.302 4.771 4.470 -0.001 0.000 0.269 57 S C -0.499 174.096 174.600 -0.007 0.000 1.153 57 S CA -1.170 57.033 58.200 0.005 0.000 0.835 57 S CB 1.590 64.797 63.200 0.011 0.000 1.122 57 S HN -0.020 nan 8.310 nan 0.000 0.462 58 E N 1.744 121.931 120.200 -0.022 0.000 2.502 58 E HA 0.115 4.464 4.350 -0.001 0.000 0.261 58 E C 1.000 177.560 176.600 -0.067 0.000 0.974 58 E CA 0.935 57.302 56.400 -0.055 0.000 0.936 58 E CB 0.421 30.086 29.700 -0.059 0.000 0.926 58 E HN 1.655 nan 8.360 nan 0.000 0.459 59 V N 0.901 120.727 119.914 -0.147 0.000 5.404 59 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 59 V C 1.116 177.238 176.094 0.046 0.000 0.682 59 V CA 1.315 63.469 62.300 -0.243 0.000 0.608 59 V CB -2.952 28.531 31.823 -0.567 0.000 0.311 59 V HN 0.793 nan 8.190 nan 0.000 0.680 60 c N -0.481 118.157 118.600 0.064 0.000 2.594 60 c HA 0.262 4.831 4.570 -0.001 0.000 0.265 60 c C 1.725 175.892 174.090 0.128 0.000 1.351 60 c CA 0.417 56.804 56.329 0.097 0.000 1.744 60 c CB -1.149 41.393 42.510 0.053 0.000 1.890 60 c HN 1.019 nan 8.230 nan 0.000 0.551 61 N N 1.379 120.179 118.700 0.167 0.000 2.455 61 N HA 0.062 4.801 4.740 -0.001 0.000 0.258 61 N C -0.273 175.314 175.510 0.127 0.000 1.158 61 N CA -0.082 53.041 53.050 0.123 0.000 0.893 61 N CB -0.854 37.662 38.487 0.049 0.000 1.173 61 N HN 0.464 nan 8.380 nan 0.000 0.503 62 N N 0.000 118.786 118.700 0.143 0.000 0.000 62 N HA 0.000 4.739 4.740 -0.001 0.000 0.000 62 N CA 0.000 52.996 53.050 -0.089 0.000 0.000 62 N CB 0.000 38.403 38.487 -0.140 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000