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 3kxy_1_V DATA FIRST_RESID 17 DATA SEQUENCE TEAVGHFEGR SVTRAAVRGE DRSSVAGLAR WLARNVAGDP RSEQALQRLA DATA SEQUENCE DGDGTPLEAR TVRRR 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.704 174.700 0.006 0.000 1.109 17 T CA 0.000 62.103 62.100 0.005 0.000 1.349 17 T CB 0.000 68.871 68.868 0.006 0.000 0.612 18 E N 3.038 123.243 120.200 0.007 0.000 2.349 18 E HA 0.649 4.999 4.350 -0.000 0.000 0.265 18 E C 0.354 176.960 176.600 0.011 0.000 1.064 18 E CA -1.201 55.203 56.400 0.008 0.000 0.886 18 E CB 1.105 30.809 29.700 0.007 0.000 1.036 18 E HN 0.927 nan 8.360 nan 0.000 0.413 19 A N 2.248 125.075 122.820 0.011 0.000 2.401 19 A HA 0.349 4.669 4.320 -0.000 0.000 0.259 19 A C -0.342 177.255 177.584 0.021 0.000 1.103 19 A CA -0.680 51.366 52.037 0.016 0.000 0.789 19 A CB 0.532 19.540 19.000 0.014 0.000 1.035 19 A HN 0.416 nan 8.150 nan 0.000 0.491 20 V N 3.393 123.325 119.914 0.030 0.000 2.350 20 V HA 0.538 4.657 4.120 -0.000 0.000 0.285 20 V C 1.009 177.140 176.094 0.062 0.000 1.014 20 V CA -0.028 62.297 62.300 0.042 0.000 0.831 20 V CB 0.952 32.801 31.823 0.043 0.000 1.000 20 V HN 1.162 nan 8.190 nan 0.000 0.433 21 G N 2.396 111.236 108.800 0.068 0.000 2.588 21 G HA2 0.495 4.455 3.960 -0.000 0.000 0.281 21 G HA3 0.495 4.455 3.960 -0.000 0.000 0.281 21 G C -1.025 173.974 174.900 0.165 0.000 1.236 21 G CA -0.271 44.888 45.100 0.099 0.000 0.969 21 G HN 0.824 nan 8.290 nan 0.000 0.504 22 H N -1.605 117.513 119.070 0.080 0.000 3.017 22 H HA 0.508 5.063 4.556 -0.001 0.000 0.340 22 H C -2.116 173.313 175.328 0.167 0.000 1.014 22 H CA -0.755 55.349 56.048 0.093 0.000 1.341 22 H CB 1.376 31.168 29.762 0.050 0.000 1.739 22 H HN 0.368 nan 8.280 nan 0.000 0.506 23 F N 5.130 124.876 119.950 -0.340 0.000 2.612 23 F HA 0.304 4.831 4.527 -0.000 0.000 0.332 23 F C -0.592 175.046 175.800 -0.271 0.000 1.167 23 F CA -0.628 57.254 58.000 -0.197 0.000 0.970 23 F CB 1.095 40.036 39.000 -0.098 0.000 1.234 23 F HN 0.694 nan 8.300 nan 0.000 0.453 24 E N 4.125 123.885 120.200 -0.732 0.000 2.252 24 E HA -0.218 4.132 4.350 -0.000 0.000 0.218 24 E C 1.029 177.421 176.600 -0.346 0.000 1.253 24 E CA 1.228 57.280 56.400 -0.581 0.000 0.705 24 E CB -1.588 27.633 29.700 -0.797 0.000 1.172 24 E HN 1.378 nan 8.360 nan 0.000 0.369 25 G N -0.009 108.594 108.800 -0.329 0.000 2.155 25 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.257 25 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.257 25 G C 0.225 174.991 174.900 -0.222 0.000 0.983 25 G CA 0.759 45.776 45.100 -0.138 0.000 0.676 25 G HN 0.354 nan 8.290 nan 0.000 0.528 26 R N 0.359 120.595 120.500 -0.439 0.000 2.599 26 R HA 0.584 4.924 4.340 -0.000 0.000 0.295 26 R C 0.412 176.592 176.300 -0.200 0.000 0.963 26 R CA -0.024 55.956 56.100 -0.201 0.000 0.883 26 R CB 1.651 31.907 30.300 -0.073 0.000 1.171 26 R HN 0.395 nan 8.270 nan 0.000 0.450 27 S N 0.777 116.462 115.700 -0.025 0.000 2.564 27 S HA 0.362 4.832 4.470 -0.000 0.000 0.278 27 S C 0.107 174.724 174.600 0.029 0.000 1.333 27 S CA -0.667 57.561 58.200 0.046 0.000 1.048 27 S CB 1.190 64.432 63.200 0.069 0.000 0.900 27 S HN 0.281 nan 8.310 nan 0.000 0.505 28 V N 3.091 123.032 119.914 0.045 0.000 2.447 28 V HA 0.535 4.655 4.120 -0.000 0.000 0.292 28 V C 0.325 176.433 176.094 0.024 0.000 1.021 28 V CA -0.576 61.741 62.300 0.029 0.000 0.850 28 V CB 1.149 32.990 31.823 0.029 0.000 1.005 28 V HN 1.169 nan 8.190 nan 0.000 0.426 29 T N 1.759 116.320 114.554 0.013 0.000 2.950 29 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 29 T C -0.290 174.408 174.700 -0.003 0.000 1.035 29 T CA -0.879 61.226 62.100 0.008 0.000 1.028 29 T CB 2.130 71.004 68.868 0.010 0.000 1.109 29 T HN 0.574 nan 8.240 nan 0.000 0.514 30 R N 0.278 120.775 120.500 -0.004 0.000 2.349 30 R HA 0.670 5.010 4.340 -0.000 0.000 0.299 30 R C -0.578 175.717 176.300 -0.009 0.000 1.027 30 R CA -0.502 55.592 56.100 -0.010 0.000 0.958 30 R CB 0.626 30.920 30.300 -0.010 0.000 1.047 30 R HN 0.932 nan 8.270 nan 0.000 0.468 31 A N 2.815 125.627 122.820 -0.012 0.000 2.330 31 A HA 0.733 5.053 4.320 -0.000 0.000 0.329 31 A C -0.798 176.780 177.584 -0.011 0.000 1.135 31 A CA -0.698 51.333 52.037 -0.010 0.000 0.817 31 A CB 1.516 20.509 19.000 -0.011 0.000 1.269 31 A HN 0.864 nan 8.150 nan 0.000 0.469 32 A N 0.333 123.148 122.820 -0.008 0.000 2.425 32 A HA 0.455 4.775 4.320 -0.000 0.000 0.249 32 A C 1.355 178.933 177.584 -0.010 0.000 1.084 32 A CA 0.171 52.203 52.037 -0.008 0.000 0.781 32 A CB -0.163 18.833 19.000 -0.006 0.000 1.019 32 A HN 1.898 nan 8.150 nan 0.000 0.490 33 V N 0.830 120.738 119.914 -0.010 0.000 2.270 33 V HA -0.095 4.024 4.120 -0.000 0.000 0.245 33 V C 0.971 177.059 176.094 -0.010 0.000 1.043 33 V CA 1.248 63.541 62.300 -0.011 0.000 1.014 33 V CB -1.441 30.375 31.823 -0.012 0.000 0.645 33 V HN 0.952 nan 8.190 nan 0.000 0.447 34 R N 0.831 121.326 120.500 -0.008 0.000 3.059 34 R HA -0.171 4.169 4.340 -0.000 0.000 0.251 34 R C 1.260 177.556 176.300 -0.007 0.000 0.886 34 R CA 0.255 56.351 56.100 -0.007 0.000 0.634 34 R CB -2.004 28.292 30.300 -0.006 0.000 1.282 34 R HN 0.735 nan 8.270 nan 0.000 0.487 35 G N 1.030 109.826 108.800 -0.007 0.000 2.459 35 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 35 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 35 G C 1.020 175.916 174.900 -0.006 0.000 1.183 35 G CA 0.919 46.015 45.100 -0.007 0.000 0.776 35 G HN 0.625 nan 8.290 nan 0.000 0.552 36 E N 0.308 120.506 120.200 -0.004 0.000 2.338 36 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 36 E C 1.628 178.226 176.600 -0.003 0.000 1.007 36 E CA 0.673 57.072 56.400 -0.002 0.000 0.849 36 E CB -0.121 29.579 29.700 -0.000 0.000 0.774 36 E HN 0.385 nan 8.360 nan 0.000 0.506 37 D N 0.420 120.817 120.400 -0.005 0.000 2.378 37 D HA -0.083 4.557 4.640 -0.000 0.000 0.222 37 D C 0.107 176.402 176.300 -0.008 0.000 0.980 37 D CA 0.546 54.543 54.000 -0.005 0.000 0.907 37 D CB 0.236 41.033 40.800 -0.006 0.000 0.899 37 D HN 0.187 nan 8.370 nan 0.000 0.527 38 R N -1.837 118.657 120.500 -0.010 0.000 2.799 38 R HA 0.483 4.823 4.340 -0.000 0.000 0.270 38 R C -0.480 175.810 176.300 -0.016 0.000 1.010 38 R CA -0.916 55.175 56.100 -0.015 0.000 0.916 38 R CB 0.613 30.903 30.300 -0.017 0.000 1.228 38 R HN -0.168 nan 8.270 nan 0.000 0.469 39 S N 0.823 116.509 115.700 -0.024 0.000 2.593 39 S HA 0.035 4.504 4.470 -0.000 0.000 0.300 39 S C 0.024 174.610 174.600 -0.023 0.000 1.267 39 S CA 0.263 58.445 58.200 -0.030 0.000 1.065 39 S CB -0.022 63.149 63.200 -0.049 0.000 0.807 39 S HN 0.626 nan 8.310 nan 0.000 0.499 40 S N 3.661 119.351 115.700 -0.016 0.000 2.715 40 S HA 0.529 4.999 4.470 -0.000 0.000 0.307 40 S C 1.000 175.597 174.600 -0.005 0.000 1.119 40 S CA -0.766 57.429 58.200 -0.009 0.000 0.937 40 S CB 1.162 64.361 63.200 -0.001 0.000 1.150 40 S HN 0.448 nan 8.310 nan 0.000 0.521 41 V N 1.091 121.004 119.914 -0.001 0.000 2.427 41 V HA -0.054 4.065 4.120 -0.000 0.000 0.248 41 V C 2.928 179.034 176.094 0.020 0.000 1.051 41 V CA 2.207 64.511 62.300 0.006 0.000 1.048 41 V CB -1.609 30.217 31.823 0.006 0.000 0.666 41 V HN 0.994 nan 8.190 nan 0.000 0.456 42 A N 0.667 123.499 122.820 0.019 0.000 1.972 42 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 42 A C 2.385 179.994 177.584 0.042 0.000 1.169 42 A CA 1.776 53.830 52.037 0.028 0.000 0.635 42 A CB -1.045 17.968 19.000 0.021 0.000 0.810 42 A HN 0.524 nan 8.150 nan 0.000 0.446 43 G N -0.540 108.282 108.800 0.037 0.000 2.422 43 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 43 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 43 G C 1.548 176.501 174.900 0.088 0.000 1.140 43 G CA 0.896 46.027 45.100 0.052 0.000 0.775 43 G HN 0.437 nan 8.290 nan 0.000 0.545 44 L N 0.358 121.620 121.223 0.065 0.000 2.109 44 L HA 0.095 4.434 4.340 -0.000 0.000 0.207 44 L C 3.248 180.225 176.870 0.177 0.000 1.086 44 L CA 1.120 56.018 54.840 0.097 0.000 0.760 44 L CB -0.225 41.850 42.059 0.027 0.000 0.910 44 L HN 0.301 nan 8.230 nan 0.000 0.437 45 A N 0.109 122.996 122.820 0.112 0.000 1.940 45 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 45 A C 2.246 179.893 177.584 0.105 0.000 1.176 45 A CA 1.611 53.707 52.037 0.098 0.000 0.631 45 A CB -0.487 18.548 19.000 0.059 0.000 0.814 45 A HN 0.427 nan 8.150 nan 0.000 0.446 46 R N -2.626 117.940 120.500 0.110 0.000 2.148 46 R HA -0.129 4.211 4.340 -0.000 0.000 0.223 46 R C 1.936 178.309 176.300 0.121 0.000 1.088 46 R CA 1.208 57.362 56.100 0.091 0.000 0.985 46 R CB -0.266 30.081 30.300 0.078 0.000 0.880 46 R HN 0.805 nan 8.270 nan 0.000 0.451 47 W N 1.148 122.447 121.300 -0.001 0.000 2.453 47 W HA -0.011 4.649 4.660 -0.000 0.000 0.289 47 W C 1.383 177.902 176.519 -0.001 0.000 1.215 47 W CA 0.869 58.214 57.345 -0.001 0.000 1.297 47 W CB 0.016 29.476 29.460 -0.001 0.000 1.113 47 W HN -0.081 nan 8.180 nan 0.000 0.551 48 L N 0.392 121.741 121.223 0.211 0.000 2.023 48 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 48 L C 2.729 179.543 176.870 -0.093 0.000 1.073 48 L CA 1.359 56.228 54.840 0.048 0.000 0.745 48 L CB -1.462 40.691 42.059 0.157 0.000 0.900 48 L HN 0.021 nan 8.230 nan 0.000 0.435 49 A N -0.122 122.676 122.820 -0.037 0.000 2.024 49 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 49 A C 2.428 179.950 177.584 -0.104 0.000 1.164 49 A CA 1.757 53.762 52.037 -0.053 0.000 0.643 49 A CB -0.604 18.385 19.000 -0.019 0.000 0.806 49 A HN 0.368 nan 8.150 nan 0.000 0.451 50 R N -0.161 120.242 120.500 -0.163 0.000 2.055 50 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 50 R C 1.640 177.780 176.300 -0.267 0.000 1.135 50 R CA 1.417 57.396 56.100 -0.202 0.000 0.959 50 R CB -0.347 29.814 30.300 -0.231 0.000 0.854 50 R HN 0.635 nan 8.270 nan 0.000 0.431 51 N N 0.105 118.545 118.700 -0.432 0.000 2.457 51 N HA -0.102 4.637 4.740 -0.000 0.000 0.180 51 N C 1.370 176.734 175.510 -0.243 0.000 1.050 51 N CA 0.626 53.428 53.050 -0.413 0.000 0.906 51 N CB 0.456 38.525 38.487 -0.696 0.000 0.968 51 N HN 0.099 nan 8.380 nan 0.000 0.445 52 V N 0.903 120.702 119.914 -0.191 0.000 3.590 52 V HA 0.251 4.371 4.120 -0.000 0.000 0.265 52 V C 0.639 176.682 176.094 -0.084 0.000 1.239 52 V CA 0.001 62.234 62.300 -0.112 0.000 1.117 52 V CB -0.234 31.542 31.823 -0.078 0.000 0.818 52 V HN 0.120 nan 8.190 nan 0.000 0.451 53 A N 0.203 122.966 122.820 -0.094 0.000 2.524 53 A HA 0.490 4.809 4.320 -0.000 0.000 0.250 53 A C 1.388 178.937 177.584 -0.059 0.000 1.078 53 A CA 0.687 52.683 52.037 -0.068 0.000 0.761 53 A CB -0.624 18.334 19.000 -0.070 0.000 1.012 53 A HN 1.660 nan 8.150 nan 0.000 0.500 54 G N 1.350 110.124 108.800 -0.043 0.000 2.130 54 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 54 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 54 G C -0.341 174.539 174.900 -0.033 0.000 0.999 54 G CA 0.502 45.580 45.100 -0.036 0.000 0.686 54 G HN 1.414 nan 8.290 nan 0.000 0.515 55 D N -0.227 120.154 120.400 -0.033 0.000 2.333 55 D HA 0.487 5.127 4.640 -0.000 0.000 0.225 55 D C -2.701 173.585 176.300 -0.023 0.000 1.345 55 D CA -0.978 53.006 54.000 -0.028 0.000 0.971 55 D CB 1.900 42.681 40.800 -0.032 0.000 1.451 55 D HN 0.092 nan 8.370 nan 0.000 0.561 56 P HA 0.261 nan 4.420 nan 0.000 0.276 56 P C -0.046 177.247 177.300 -0.011 0.000 1.244 56 P CA -0.616 62.476 63.100 -0.014 0.000 0.801 56 P CB 0.642 32.335 31.700 -0.011 0.000 1.006 57 R N 0.226 120.721 120.500 -0.008 0.000 2.552 57 R HA 0.113 4.452 4.340 -0.000 0.000 0.314 57 R C 0.575 176.871 176.300 -0.006 0.000 1.041 57 R CA 0.217 56.313 56.100 -0.007 0.000 1.076 57 R CB -1.318 28.980 30.300 -0.004 0.000 1.290 57 R HN 0.412 nan 8.270 nan 0.000 0.563 58 S N 0.316 116.010 115.700 -0.009 0.000 2.442 58 S HA -0.121 4.348 4.470 -0.000 0.000 0.236 58 S C 1.341 175.935 174.600 -0.009 0.000 1.007 58 S CA 0.874 59.069 58.200 -0.008 0.000 0.965 58 S CB -0.052 63.141 63.200 -0.012 0.000 0.773 58 S HN 0.490 nan 8.310 nan 0.000 0.504 59 E N 0.911 121.102 120.200 -0.014 0.000 2.072 59 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 59 E C 2.222 178.818 176.600 -0.007 0.000 0.982 59 E CA 1.101 57.493 56.400 -0.014 0.000 0.803 59 E CB -0.199 29.490 29.700 -0.018 0.000 0.755 59 E HN 0.468 nan 8.360 nan 0.000 0.453 60 Q N 0.752 120.548 119.800 -0.005 0.000 2.167 60 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 60 Q C 1.862 177.862 176.000 0.001 0.000 0.970 60 Q CA 1.461 57.262 55.803 -0.002 0.000 0.855 60 Q CB -0.159 28.577 28.738 -0.003 0.000 0.911 60 Q HN 0.248 nan 8.270 nan 0.000 0.438 61 A N -0.030 122.791 122.820 0.001 0.000 2.015 61 A HA -0.087 4.232 4.320 -0.000 0.000 0.219 61 A C 2.003 179.592 177.584 0.008 0.000 1.163 61 A CA 1.030 53.070 52.037 0.005 0.000 0.646 61 A CB -0.627 18.377 19.000 0.006 0.000 0.806 61 A HN 0.495 nan 8.150 nan 0.000 0.448 62 L N -1.286 119.942 121.223 0.008 0.000 2.027 62 L HA -0.167 4.172 4.340 -0.000 0.000 0.206 62 L C 2.689 179.565 176.870 0.011 0.000 1.074 62 L CA 1.428 56.275 54.840 0.012 0.000 0.745 62 L CB -0.309 41.756 42.059 0.009 0.000 0.898 62 L HN 0.325 nan 8.230 nan 0.000 0.433 63 Q N 0.102 119.906 119.800 0.006 0.000 2.135 63 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 63 Q C 2.274 178.278 176.000 0.007 0.000 0.981 63 Q CA 1.739 57.545 55.803 0.006 0.000 0.856 63 Q CB -0.216 28.524 28.738 0.003 0.000 0.902 63 Q HN 0.475 nan 8.270 nan 0.000 0.425 64 R N -0.335 120.169 120.500 0.006 0.000 2.148 64 R HA -0.122 4.217 4.340 -0.000 0.000 0.227 64 R C 1.949 178.254 176.300 0.008 0.000 1.103 64 R CA 0.682 56.785 56.100 0.006 0.000 0.983 64 R CB 0.064 30.367 30.300 0.006 0.000 0.874 64 R HN 0.110 nan 8.270 nan 0.000 0.451 65 L N -0.030 121.199 121.223 0.011 0.000 2.095 65 L HA 0.105 4.445 4.340 -0.000 0.000 0.204 65 L C 2.379 179.257 176.870 0.013 0.000 1.080 65 L CA 1.735 56.583 54.840 0.013 0.000 0.759 65 L CB -0.720 41.350 42.059 0.018 0.000 0.914 65 L HN 0.195 nan 8.230 nan 0.000 0.439 66 A N -0.540 122.288 122.820 0.013 0.000 1.972 66 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 66 A C 1.893 179.483 177.584 0.009 0.000 1.169 66 A CA 1.961 54.005 52.037 0.013 0.000 0.635 66 A CB -0.554 18.453 19.000 0.013 0.000 0.810 66 A HN 0.405 nan 8.150 nan 0.000 0.446 67 D N -1.593 118.811 120.400 0.008 0.000 2.234 67 D HA 0.194 4.833 4.640 -0.000 0.000 0.205 67 D C 1.625 177.928 176.300 0.006 0.000 0.962 67 D CA 1.389 55.392 54.000 0.006 0.000 0.855 67 D CB -0.196 40.607 40.800 0.005 0.000 0.951 67 D HN 0.625 nan 8.370 nan 0.000 0.500 68 G N 0.727 109.531 108.800 0.007 0.000 2.199 68 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.254 68 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.254 68 G C -0.323 174.580 174.900 0.005 0.000 0.982 68 G CA 0.092 45.195 45.100 0.006 0.000 0.632 68 G HN 0.268 nan 8.290 nan 0.000 0.529 69 D N 1.716 122.119 120.400 0.005 0.000 2.494 69 D HA 0.530 5.170 4.640 -0.000 0.000 0.217 69 D C 1.090 177.393 176.300 0.004 0.000 1.153 69 D CA 0.778 54.781 54.000 0.004 0.000 0.954 69 D CB 0.449 41.251 40.800 0.003 0.000 1.034 69 D HN 0.515 nan 8.370 nan 0.000 0.518 70 G N 0.611 109.414 108.800 0.005 0.000 2.535 70 G HA2 0.268 4.228 3.960 -0.000 0.000 0.282 70 G HA3 0.268 4.228 3.960 -0.000 0.000 0.282 70 G C 0.129 175.032 174.900 0.004 0.000 1.350 70 G CA -0.529 44.574 45.100 0.005 0.000 1.039 70 G HN 0.241 nan 8.290 nan 0.000 0.509 71 T N 2.358 116.914 114.554 0.004 0.000 2.814 71 T HA 0.371 4.721 4.350 -0.000 0.000 0.297 71 T C -1.973 172.729 174.700 0.003 0.000 0.956 71 T CA -0.349 61.754 62.100 0.004 0.000 1.123 71 T CB 1.015 69.885 68.868 0.004 0.000 0.902 71 T HN 0.223 nan 8.240 nan 0.000 0.528 72 P HA 0.070 nan 4.420 nan 0.000 0.265 72 P C 0.777 178.079 177.300 0.002 0.000 1.193 72 P CA -0.437 62.665 63.100 0.002 0.000 0.765 72 P CB 0.459 32.160 31.700 0.002 0.000 0.823 73 L N 2.987 124.212 121.223 0.002 0.000 2.265 73 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 73 L C 1.805 178.677 176.870 0.002 0.000 1.117 73 L CA 1.786 56.628 54.840 0.002 0.000 0.782 73 L CB -0.672 41.388 42.059 0.002 0.000 0.914 73 L HN 0.327 nan 8.230 nan 0.000 0.441 74 E N -0.468 119.733 120.200 0.002 0.000 2.208 74 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 74 E C 2.104 178.705 176.600 0.002 0.000 0.988 74 E CA 1.059 57.460 56.400 0.002 0.000 0.828 74 E CB -0.452 29.249 29.700 0.001 0.000 0.763 74 E HN 0.542 nan 8.360 nan 0.000 0.478 75 A N 1.621 124.442 122.820 0.002 0.000 2.167 75 A HA -0.027 4.292 4.320 -0.000 0.000 0.214 75 A C 1.119 178.704 177.584 0.002 0.000 1.151 75 A CA 0.120 52.158 52.037 0.002 0.000 0.735 75 A CB -0.031 18.970 19.000 0.002 0.000 0.802 75 A HN -0.075 nan 8.150 nan 0.000 0.467 76 R N 1.111 121.612 120.500 0.002 0.000 2.441 76 R HA 0.302 4.642 4.340 -0.000 0.000 0.284 76 R C 0.008 176.309 176.300 0.002 0.000 1.070 76 R CA 0.356 56.457 56.100 0.002 0.000 1.047 76 R CB 0.397 30.699 30.300 0.003 0.000 1.016 76 R HN 0.395 nan 8.270 nan 0.000 0.477 77 T N -1.786 112.769 114.554 0.002 0.000 2.875 77 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 77 T C -0.084 174.617 174.700 0.002 0.000 0.995 77 T CA -0.731 61.370 62.100 0.002 0.000 1.060 77 T CB 1.475 70.344 68.868 0.002 0.000 0.967 77 T HN 0.266 nan 8.240 nan 0.000 0.476 78 V N 3.839 123.754 119.914 0.002 0.000 2.841 78 V HA 0.816 4.936 4.120 -0.000 0.000 0.310 78 V C -0.990 175.105 176.094 0.002 0.000 1.090 78 V CA -1.063 61.238 62.300 0.002 0.000 0.930 78 V CB 2.004 33.829 31.823 0.002 0.000 1.014 78 V HN 1.248 nan 8.190 nan 0.000 0.425 79 R N 4.905 125.406 120.500 0.002 0.000 2.686 79 R HA 0.664 5.004 4.340 -0.000 0.000 0.283 79 R C -0.637 175.664 176.300 0.002 0.000 0.978 79 R CA -0.947 55.154 56.100 0.002 0.000 0.897 79 R CB 2.003 32.304 30.300 0.002 0.000 1.192 79 R HN 0.741 nan 8.270 nan 0.000 0.457 80 R N 1.623 122.124 120.500 0.002 0.000 2.643 80 R HA 0.196 4.535 4.340 -0.000 0.000 0.270 80 R C -0.424 175.877 176.300 0.002 0.000 1.061 80 R CA 0.089 56.190 56.100 0.002 0.000 1.107 80 R CB 0.804 31.104 30.300 0.001 0.000 0.999 80 R HN 0.798 nan 8.270 nan 0.000 0.460 81 R N 0.000 120.501 120.500 0.002 0.000 0.000 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 81 R CA 0.000 56.101 56.100 0.002 0.000 0.000 81 R CB 0.000 30.301 30.300 0.002 0.000 0.000 81 R HN 0.000 nan 8.270 nan 0.000 0.000