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 2g5z_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.637 176.600 0.062 0.000 0.988 3 K CA 0.000 56.310 56.287 0.039 0.000 0.838 3 K CB 0.000 32.517 32.500 0.029 0.000 1.064 4 G N 1.421 110.270 108.800 0.082 0.000 2.422 4 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 4 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 4 G C 1.185 176.227 174.900 0.237 0.000 1.140 4 G CA 0.964 46.150 45.100 0.144 0.000 0.775 4 G HN 0.335 nan 8.290 nan 0.000 0.545 5 E N 0.810 121.110 120.200 0.167 0.000 2.160 5 E HA -0.137 4.213 4.350 0.000 0.000 0.195 5 E C 2.273 178.992 176.600 0.198 0.000 0.991 5 E CA 0.909 57.421 56.400 0.186 0.000 0.810 5 E CB -0.063 29.682 29.700 0.075 0.000 0.742 5 E HN 0.535 nan 8.360 nan 0.000 0.466 6 E N -0.034 120.235 120.200 0.115 0.000 2.265 6 E HA -0.120 4.230 4.350 0.000 0.000 0.196 6 E C 1.884 178.504 176.600 0.034 0.000 0.996 6 E CA 0.561 56.999 56.400 0.064 0.000 0.832 6 E CB -0.061 29.659 29.700 0.032 0.000 0.756 6 E HN 0.272 nan 8.360 nan 0.000 0.491 7 L N -0.713 120.519 121.223 0.014 0.000 2.610 7 L HA 0.040 4.380 4.340 0.000 0.000 0.232 7 L C 0.734 177.371 176.870 -0.387 0.000 1.149 7 L CA 0.316 55.031 54.840 -0.209 0.000 0.872 7 L CB 0.073 41.925 42.059 -0.345 0.000 0.992 7 L HN 0.105 nan 8.230 nan 0.000 0.447 8 F N -1.171 118.776 119.950 -0.005 0.000 2.654 8 F HA 0.060 4.587 4.527 -0.000 0.000 0.303 8 F C 2.102 177.893 175.800 -0.016 0.000 1.099 8 F CA 0.040 58.036 58.000 -0.006 0.000 1.270 8 F CB 0.042 39.038 39.000 -0.007 0.000 1.024 8 F HN -0.003 nan 8.300 nan 0.000 0.548 9 T N -2.773 111.836 114.554 0.091 0.000 3.085 9 T HA 0.298 4.648 4.350 0.000 0.000 0.263 9 T C 1.128 175.848 174.700 0.033 0.000 1.127 9 T CA 0.593 62.722 62.100 0.048 0.000 1.103 9 T CB -0.066 68.817 68.868 0.025 0.000 0.921 9 T HN 0.184 nan 8.240 nan 0.000 0.510 10 G N 0.480 109.300 108.800 0.034 0.000 3.175 10 G HA2 0.567 4.527 3.960 0.000 0.000 0.255 10 G HA3 0.567 4.527 3.960 0.000 0.000 0.255 10 G C -1.134 173.798 174.900 0.054 0.000 1.352 10 G CA -0.799 44.324 45.100 0.039 0.000 1.037 10 G HN 0.189 nan 8.290 nan 0.000 0.556 11 V N 0.275 120.220 119.914 0.050 0.000 2.508 11 V HA 0.351 4.471 4.120 0.000 0.000 0.281 11 V C -0.047 176.055 176.094 0.014 0.000 1.041 11 V CA -0.231 62.099 62.300 0.050 0.000 1.016 11 V CB 0.979 32.827 31.823 0.043 0.000 0.984 11 V HN 0.378 nan 8.190 nan 0.000 0.478 12 V N 7.718 127.643 119.914 0.018 0.000 2.448 12 V HA 0.398 4.519 4.120 0.000 0.000 0.295 12 V C -2.301 173.791 176.094 -0.003 0.000 1.025 12 V CA -1.999 60.289 62.300 -0.019 0.000 0.859 12 V CB 1.941 33.732 31.823 -0.054 0.000 0.988 12 V HN 0.743 nan 8.190 nan 0.000 0.431 13 P HA 0.405 nan 4.420 nan 0.000 0.271 13 P C -0.809 176.486 177.300 -0.009 0.000 1.216 13 P CA 0.026 63.115 63.100 -0.018 0.000 0.776 13 P CB 0.694 32.379 31.700 -0.026 0.000 0.881 14 I N 2.696 123.261 120.570 -0.010 0.000 2.509 14 I HA 0.395 4.565 4.170 0.000 0.000 0.293 14 I C -0.208 175.896 176.117 -0.022 0.000 1.020 14 I CA -0.838 60.464 61.300 0.003 0.000 1.088 14 I CB 1.602 39.616 38.000 0.023 0.000 1.267 14 I HN 0.036 nan 8.210 nan 0.000 0.430 15 L N 6.258 127.481 121.223 -0.001 0.000 2.346 15 L HA 0.691 5.032 4.340 0.000 0.000 0.276 15 L C -0.914 175.976 176.870 0.034 0.000 1.006 15 L CA -0.954 53.883 54.840 -0.006 0.000 0.817 15 L CB 2.153 44.212 42.059 0.000 0.000 1.272 15 L HN 0.244 nan 8.230 nan 0.000 0.421 16 V N 2.136 122.069 119.914 0.032 0.000 2.588 16 V HA 0.513 4.633 4.120 0.000 0.000 0.304 16 V C -0.621 175.535 176.094 0.104 0.000 1.042 16 V CA -0.625 61.742 62.300 0.112 0.000 0.877 16 V CB 2.138 34.090 31.823 0.216 0.000 0.996 16 V HN 0.645 nan 8.190 nan 0.000 0.425 17 E N 4.412 124.687 120.200 0.125 0.000 2.260 17 E HA 0.542 4.892 4.350 0.000 0.000 0.266 17 E C -1.357 175.326 176.600 0.139 0.000 0.887 17 E CA -0.427 56.040 56.400 0.111 0.000 0.777 17 E CB 3.127 32.870 29.700 0.071 0.000 1.205 17 E HN 0.624 nan 8.360 nan 0.000 0.414 18 L N 2.205 123.526 121.223 0.164 0.000 2.386 18 L HA 0.548 4.888 4.340 0.000 0.000 0.271 18 L C -1.298 175.594 176.870 0.037 0.000 0.993 18 L CA -0.588 54.342 54.840 0.150 0.000 0.819 18 L CB 1.725 43.980 42.059 0.326 0.000 1.294 18 L HN 0.201 nan 8.230 nan 0.000 0.414 19 D N 3.294 123.659 120.400 -0.059 0.000 2.391 19 D HA 0.670 5.310 4.640 0.000 0.000 0.245 19 D C -0.424 175.665 176.300 -0.353 0.000 1.069 19 D CA 0.004 53.898 54.000 -0.176 0.000 0.831 19 D CB 2.216 42.952 40.800 -0.107 0.000 1.204 19 D HN 0.749 nan 8.370 nan 0.000 0.503 20 G N 0.578 108.933 108.800 -0.743 0.000 2.533 20 G HA2 0.507 4.467 3.960 0.000 0.000 0.304 20 G HA3 0.507 4.467 3.960 0.000 0.000 0.304 20 G C -1.432 173.075 174.900 -0.654 0.000 1.263 20 G CA -0.498 44.014 45.100 -0.980 0.000 0.964 20 G HN 0.287 nan 8.290 nan 0.000 0.479 21 D N 0.366 120.596 120.400 -0.284 0.000 2.602 21 D HA 0.390 5.030 4.640 0.000 0.000 0.245 21 D C -1.249 175.100 176.300 0.082 0.000 1.325 21 D CA -0.259 53.715 54.000 -0.043 0.000 0.952 21 D CB 1.937 42.710 40.800 -0.046 0.000 1.317 21 D HN 0.157 nan 8.370 nan 0.000 0.577 22 V N 4.695 124.746 119.914 0.229 0.000 2.376 22 V HA 0.301 4.421 4.120 0.000 0.000 0.287 22 V C 0.275 176.483 176.094 0.190 0.000 1.015 22 V CA -0.788 61.630 62.300 0.198 0.000 0.834 22 V CB 1.060 33.018 31.823 0.224 0.000 1.001 22 V HN 0.670 nan 8.190 nan 0.000 0.428 23 N N 4.071 122.832 118.700 0.102 0.000 2.735 23 N HA -0.214 4.526 4.740 0.000 0.000 0.248 23 N C 1.201 176.698 175.510 -0.022 0.000 1.083 23 N CA 1.845 54.932 53.050 0.062 0.000 0.703 23 N CB -1.049 37.504 38.487 0.110 0.000 1.005 23 N HN 1.447 nan 8.380 nan 0.000 0.550 24 G N -1.843 106.945 108.800 -0.019 0.000 2.179 24 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 24 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 24 G C -0.226 174.607 174.900 -0.111 0.000 0.977 24 G CA 0.426 45.476 45.100 -0.083 0.000 0.641 24 G HN 0.678 nan 8.290 nan 0.000 0.533 25 H N 1.388 120.496 119.070 0.064 0.000 2.864 25 H HA 0.346 4.902 4.556 0.000 0.000 0.281 25 H C 0.501 175.937 175.328 0.180 0.000 1.093 25 H CA 0.237 56.342 56.048 0.096 0.000 1.453 25 H CB 0.614 30.422 29.762 0.077 0.000 1.462 25 H HN 0.312 nan 8.280 nan 0.000 0.480 26 K N 3.781 124.310 120.400 0.215 0.000 2.172 26 K HA 0.358 4.678 4.320 0.000 0.000 0.276 26 K C -0.423 176.327 176.600 0.251 0.000 1.013 26 K CA -0.354 56.018 56.287 0.141 0.000 0.913 26 K CB 0.938 33.463 32.500 0.042 0.000 1.055 26 K HN 0.414 nan 8.250 nan 0.000 0.461 27 F N -2.077 117.887 119.950 0.023 0.000 2.713 27 F HA 0.642 5.169 4.527 0.001 0.000 0.311 27 F C -1.191 174.627 175.800 0.029 0.000 1.141 27 F CA -0.959 57.050 58.000 0.016 0.000 0.939 27 F CB 1.461 40.450 39.000 -0.018 0.000 1.325 27 F HN 0.263 nan 8.300 nan 0.000 0.453 28 S N 0.873 116.682 115.700 0.180 0.000 2.540 28 S HA 0.814 5.284 4.470 0.000 0.000 0.275 28 S C -1.550 173.199 174.600 0.248 0.000 1.123 28 S CA -0.765 57.510 58.200 0.126 0.000 0.907 28 S CB 2.029 65.275 63.200 0.076 0.000 1.081 28 S HN 0.674 nan 8.310 nan 0.000 0.476 29 V N 1.971 122.033 119.914 0.247 0.000 2.709 29 V HA 0.661 4.781 4.120 0.000 0.000 0.308 29 V C -0.570 175.637 176.094 0.188 0.000 1.062 29 V CA -0.571 61.899 62.300 0.282 0.000 0.901 29 V CB 2.205 34.265 31.823 0.396 0.000 1.003 29 V HN 0.881 nan 8.190 nan 0.000 0.425 30 S N 2.096 117.890 115.700 0.157 0.000 2.500 30 S HA 0.874 5.344 4.470 0.000 0.000 0.301 30 S C 0.101 174.716 174.600 0.026 0.000 1.092 30 S CA -0.507 57.742 58.200 0.082 0.000 1.030 30 S CB 1.900 65.130 63.200 0.050 0.000 1.031 30 S HN 1.154 nan 8.310 nan 0.000 0.483 31 G N 1.427 110.192 108.800 -0.058 0.000 2.563 31 G HA2 0.713 4.673 3.960 0.000 0.000 0.302 31 G HA3 0.713 4.673 3.960 0.000 0.000 0.302 31 G C -1.613 173.117 174.900 -0.284 0.000 1.301 31 G CA -0.695 44.200 45.100 -0.341 0.000 0.965 31 G HN 0.582 nan 8.290 nan 0.000 0.480 32 E N -0.543 119.445 120.200 -0.354 0.000 2.340 32 E HA 0.716 5.066 4.350 0.000 0.000 0.273 32 E C 0.026 176.475 176.600 -0.252 0.000 0.891 32 E CA -0.696 55.567 56.400 -0.228 0.000 0.757 32 E CB 2.724 32.334 29.700 -0.150 0.000 1.231 32 E HN 0.943 nan 8.360 nan 0.000 0.439 33 G N 1.397 110.101 108.800 -0.160 0.000 2.498 33 G HA2 0.332 4.292 3.960 0.000 0.000 0.181 33 G HA3 0.332 4.292 3.960 0.000 0.000 0.181 33 G C -1.628 173.235 174.900 -0.063 0.000 1.169 33 G CA -0.518 44.508 45.100 -0.123 0.000 0.992 33 G HN 0.596 nan 8.290 nan 0.000 0.490 34 E N -1.467 118.712 120.200 -0.034 0.000 2.407 34 E HA 0.610 4.961 4.350 0.000 0.000 0.279 34 E C -0.596 176.026 176.600 0.035 0.000 1.012 34 E CA -0.862 55.539 56.400 0.002 0.000 0.800 34 E CB 1.729 31.428 29.700 -0.001 0.000 1.276 34 E HN 1.316 nan 8.360 nan 0.000 0.452 35 G N 0.302 109.142 108.800 0.066 0.000 2.571 35 G HA2 0.497 4.457 3.960 0.000 0.000 0.304 35 G HA3 0.497 4.457 3.960 0.000 0.000 0.304 35 G C -1.684 173.292 174.900 0.126 0.000 1.314 35 G CA -0.494 44.668 45.100 0.103 0.000 0.975 35 G HN 0.427 nan 8.290 nan 0.000 0.485 36 D N 1.110 121.597 120.400 0.145 0.000 2.346 36 D HA 0.458 5.098 4.640 0.000 0.000 0.255 36 D C 1.119 177.508 176.300 0.148 0.000 1.276 36 D CA -0.072 54.032 54.000 0.173 0.000 0.941 36 D CB 1.291 42.235 40.800 0.239 0.000 1.199 36 D HN 0.391 nan 8.370 nan 0.000 0.537 37 A N 2.098 124.991 122.820 0.120 0.000 2.070 37 A HA -0.113 4.207 4.320 0.000 0.000 0.220 37 A C 1.974 179.525 177.584 -0.055 0.000 1.159 37 A CA 1.458 53.521 52.037 0.043 0.000 0.656 37 A CB -0.342 18.675 19.000 0.027 0.000 0.800 37 A HN 0.525 nan 8.150 nan 0.000 0.453 38 T N -1.144 113.323 114.554 -0.145 0.000 2.803 38 T HA -0.167 4.183 4.350 0.000 0.000 0.269 38 T C 0.907 175.238 174.700 -0.616 0.000 1.052 38 T CA 1.833 63.670 62.100 -0.438 0.000 1.136 38 T CB -0.393 68.065 68.868 -0.684 0.000 0.864 38 T HN 0.700 nan 8.240 nan 0.000 0.467 39 Y N -0.392 119.923 120.300 0.025 0.000 2.531 39 Y HA 0.461 5.011 4.550 0.000 0.000 0.249 39 Y C 1.637 177.548 175.900 0.017 0.000 1.168 39 Y CA -0.852 57.259 58.100 0.019 0.000 1.226 39 Y CB -0.096 38.376 38.460 0.019 0.000 1.177 39 Y HN 0.180 nan 8.280 nan 0.000 0.527 40 G N 1.678 110.533 108.800 0.093 0.000 2.341 40 G HA2 -0.360 3.600 3.960 0.000 0.000 0.292 40 G HA3 -0.360 3.600 3.960 0.000 0.000 0.292 40 G C 0.139 175.093 174.900 0.090 0.000 1.021 40 G CA 0.572 45.711 45.100 0.064 0.000 0.905 40 G HN 0.379 nan 8.290 nan 0.000 0.508 41 K N -0.351 120.124 120.400 0.125 0.000 2.274 41 K HA 0.724 5.044 4.320 0.000 0.000 0.262 41 K C -0.176 176.480 176.600 0.095 0.000 0.961 41 K CA -0.917 55.436 56.287 0.111 0.000 0.833 41 K CB 0.693 33.270 32.500 0.130 0.000 1.102 41 K HN 0.161 nan 8.250 nan 0.000 0.436 42 L N 3.018 124.288 121.223 0.078 0.000 2.385 42 L HA 0.478 4.818 4.340 0.000 0.000 0.273 42 L C -0.606 176.295 176.870 0.053 0.000 0.990 42 L CA -0.783 54.101 54.840 0.074 0.000 0.821 42 L CB 2.277 44.392 42.059 0.094 0.000 1.279 42 L HN 0.722 nan 8.230 nan 0.000 0.412 43 T N 1.212 115.781 114.554 0.025 0.000 2.881 43 T HA 0.834 5.184 4.350 0.000 0.000 0.291 43 T C -0.747 173.916 174.700 -0.062 0.000 0.990 43 T CA -0.619 61.476 62.100 -0.008 0.000 0.976 43 T CB 1.158 70.015 68.868 -0.018 0.000 0.970 43 T HN 0.336 nan 8.240 nan 0.000 0.438 44 L N 1.916 123.076 121.223 -0.104 0.000 2.434 44 L HA 0.671 5.011 4.340 0.000 0.000 0.260 44 L C -0.572 176.057 176.870 -0.402 0.000 0.983 44 L CA -0.938 53.714 54.840 -0.313 0.000 0.820 44 L CB 2.801 44.609 42.059 -0.418 0.000 1.361 44 L HN 0.646 nan 8.230 nan 0.000 0.410 45 K N 2.045 122.124 120.400 -0.535 0.000 2.376 45 K HA 0.616 4.936 4.320 0.000 0.000 0.257 45 K C -1.770 174.449 176.600 -0.636 0.000 0.939 45 K CA -0.428 55.592 56.287 -0.444 0.000 0.809 45 K CB 1.198 33.551 32.500 -0.245 0.000 1.121 45 K HN 0.333 nan 8.250 nan 0.000 0.425 46 F N 4.405 124.210 119.950 -0.242 0.000 2.443 46 F HA 0.505 5.032 4.527 -0.000 0.000 0.335 46 F C 0.067 175.771 175.800 -0.160 0.000 1.104 46 F CA -0.856 57.001 58.000 -0.239 0.000 1.013 46 F CB 1.328 40.133 39.000 -0.325 0.000 1.136 46 F HN 0.253 nan 8.300 nan 0.000 0.470 47 I N 2.418 123.098 120.570 0.184 0.000 2.498 47 I HA 0.252 4.422 4.170 0.000 0.000 0.290 47 I C -0.888 175.447 176.117 0.363 0.000 1.032 47 I CA -0.636 60.795 61.300 0.218 0.000 1.073 47 I CB 1.862 39.921 38.000 0.097 0.000 1.251 47 I HN 0.603 nan 8.210 nan 0.000 0.426 48 C N 5.108 124.678 119.300 0.450 0.000 2.442 48 C HA 0.255 4.715 4.460 0.000 0.000 0.362 48 C C 1.788 176.902 174.990 0.207 0.000 1.242 48 C CA -0.018 59.195 59.018 0.325 0.000 1.741 48 C CB -0.761 27.119 27.740 0.234 0.000 2.378 48 C HN 0.970 nan 8.230 nan 0.000 0.549 49 T N 0.804 115.463 114.554 0.175 0.000 3.129 49 T HA -0.037 4.313 4.350 0.000 0.000 0.251 49 T C 1.198 175.962 174.700 0.106 0.000 1.117 49 T CA 1.116 63.289 62.100 0.122 0.000 1.034 49 T CB -0.351 68.577 68.868 0.099 0.000 0.968 49 T HN 0.845 nan 8.240 nan 0.000 0.526 50 T N -2.503 112.125 114.554 0.123 0.000 3.069 50 T HA 0.629 4.979 4.350 0.000 0.000 0.252 50 T C 1.277 176.030 174.700 0.088 0.000 1.053 50 T CA 0.215 62.378 62.100 0.104 0.000 0.964 50 T CB 0.332 69.276 68.868 0.127 0.000 1.005 50 T HN 0.771 nan 8.240 nan 0.000 0.532 51 G N 1.413 110.266 108.800 0.088 0.000 2.178 51 G HA2 0.031 3.991 3.960 0.000 0.000 0.147 51 G HA3 0.031 3.991 3.960 0.000 0.000 0.147 51 G C -1.381 173.554 174.900 0.058 0.000 1.245 51 G CA -0.576 44.564 45.100 0.068 0.000 1.275 51 G HN 0.497 nan 8.290 nan 0.000 0.491 52 K N 0.468 120.881 120.400 0.022 0.000 2.205 52 K HA 0.598 4.918 4.320 0.000 0.000 0.279 52 K C -0.264 176.263 176.600 -0.121 0.000 1.027 52 K CA -0.685 55.591 56.287 -0.019 0.000 0.932 52 K CB 1.125 33.608 32.500 -0.029 0.000 1.032 52 K HN 0.442 nan 8.250 nan 0.000 0.466 53 L N 7.312 128.398 121.223 -0.228 0.000 2.477 53 L HA 0.134 4.474 4.340 0.000 0.000 0.272 53 L C -1.718 174.834 176.870 -0.530 0.000 1.157 53 L CA -1.007 53.511 54.840 -0.537 0.000 0.889 53 L CB 0.881 42.382 42.059 -0.931 0.000 1.158 53 L HN 0.658 nan 8.230 nan 0.000 0.473 54 P HA 0.034 nan 4.420 nan 0.000 0.249 54 P C -0.427 176.575 177.300 -0.497 0.000 1.229 54 P CA 0.380 63.168 63.100 -0.520 0.000 0.788 54 P CB 0.101 31.514 31.700 -0.480 0.000 1.072 55 V N -4.699 114.872 119.914 -0.572 0.000 3.074 55 V HA 0.724 4.844 4.120 0.000 0.000 0.314 55 V C -3.110 172.742 176.094 -0.403 0.000 1.117 55 V CA -3.293 58.758 62.300 -0.414 0.000 1.014 55 V CB 1.195 32.799 31.823 -0.365 0.000 1.057 55 V HN -0.337 nan 8.190 nan 0.000 0.438 56 P HA 0.214 nan 4.420 nan 0.000 0.271 56 P C -0.154 177.058 177.300 -0.148 0.000 1.216 56 P CA 0.156 63.159 63.100 -0.162 0.000 0.771 56 P CB 0.386 32.044 31.700 -0.070 0.000 0.864 57 W N 4.222 125.482 121.300 -0.067 0.000 2.321 57 W HA -0.151 4.509 4.660 0.000 0.000 0.306 57 W C -0.634 175.852 176.519 -0.054 0.000 1.217 57 W CA 1.440 58.764 57.345 -0.035 0.000 1.257 57 W CB -2.422 27.046 29.460 0.014 0.000 1.145 57 W HN 0.548 nan 8.180 nan 0.000 0.509 58 P HA -0.177 nan 4.420 nan 0.000 0.221 58 P C 1.543 178.844 177.300 0.002 0.000 1.145 58 P CA 2.530 65.680 63.100 0.083 0.000 0.795 58 P CB -0.492 31.241 31.700 0.056 0.000 0.775 59 T N -3.960 110.569 114.554 -0.043 0.000 3.072 59 T HA 0.008 4.358 4.350 0.000 0.000 0.266 59 T C 1.426 176.031 174.700 -0.159 0.000 1.127 59 T CA 0.736 62.782 62.100 -0.091 0.000 1.107 59 T CB -0.852 67.954 68.868 -0.103 0.000 0.910 59 T HN 0.087 nan 8.240 nan 0.000 0.513 60 L N 0.331 121.417 121.223 -0.229 0.000 2.616 60 L HA 0.268 4.608 4.340 0.000 0.000 0.229 60 L C 2.393 178.906 176.870 -0.595 0.000 1.110 60 L CA -0.145 54.380 54.840 -0.524 0.000 0.884 60 L CB -0.050 41.514 42.059 -0.824 0.000 1.115 60 L HN 0.104 nan 8.230 nan 0.000 0.481 61 V N 0.604 120.387 119.914 -0.219 0.000 2.287 61 V HA -0.315 3.805 4.120 0.000 0.000 0.248 61 V C 2.737 178.788 176.094 -0.072 0.000 1.053 61 V CA 2.749 65.004 62.300 -0.075 0.000 1.027 61 V CB -0.883 30.952 31.823 0.020 0.000 0.646 61 V HN 0.667 nan 8.190 nan 0.000 0.447 62 T N -3.515 110.985 114.554 -0.090 0.000 2.951 62 T HA -0.162 4.188 4.350 0.000 0.000 0.268 62 T C 1.737 176.401 174.700 -0.059 0.000 1.073 62 T CA 1.689 63.762 62.100 -0.045 0.000 1.134 62 T CB -0.528 68.316 68.868 -0.040 0.000 0.884 62 T HN 0.450 nan 8.240 nan 0.000 0.479 63 T N 1.253 115.705 114.554 -0.170 0.000 2.857 63 T HA 0.209 4.559 4.350 0.000 0.000 0.266 63 T C 0.559 175.246 174.700 -0.021 0.000 1.048 63 T CA 0.596 62.602 62.100 -0.156 0.000 1.139 63 T CB -0.402 68.290 68.868 -0.294 0.000 0.874 63 T HN 0.446 nan 8.240 nan 0.000 0.455 64 F N 0.000 119.942 119.950 -0.013 0.000 0.000 64 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 64 F CA 0.000 58.017 58.000 0.029 0.000 0.000 64 F CB 0.000 38.836 39.000 -0.273 0.000 0.000 64 F HN 0.000 nan 8.300 nan 0.000 0.000