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 1kxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcHNTQLPF IYKTcPEGKN LcFKATLKKF PLKFPVKRGc ADNcPKNSAL DATA SEQUENCE LKYVccSTDK cN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.827 176.870 -0.072 0.000 1.165 1 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 1 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 2 K N 4.677 124.999 120.400 -0.130 0.000 2.234 2 K HA 0.705 5.025 4.320 -0.001 0.000 0.277 2 K C -0.983 175.490 176.600 -0.212 0.000 1.038 2 K CA -0.474 55.709 56.287 -0.174 0.000 0.888 2 K CB 1.031 33.313 32.500 -0.362 0.000 1.091 2 K HN 0.543 nan 8.250 nan 0.000 0.467 3 c N 1.749 120.258 118.600 -0.151 0.000 2.454 3 c HA 0.332 4.902 4.570 -0.001 0.000 0.336 3 c C 0.177 174.149 174.090 -0.197 0.000 1.189 3 c CA -1.188 55.031 56.329 -0.183 0.000 1.877 3 c CB 0.284 42.726 42.510 -0.114 0.000 2.348 3 c HN 0.794 nan 8.230 nan 0.000 0.508 4 H N 2.349 121.396 119.070 -0.039 0.000 2.815 4 H HA 0.130 4.686 4.556 -0.001 0.000 0.350 4 H C 1.093 176.371 175.328 -0.082 0.000 1.080 4 H CA 0.751 56.785 56.048 -0.023 0.000 1.433 4 H CB 0.592 30.325 29.762 -0.048 0.000 1.432 4 H HN 0.752 nan 8.280 nan 0.000 0.592 5 N N 0.744 119.476 118.700 0.054 0.000 2.118 5 N HA -0.003 4.737 4.740 -0.001 0.000 0.226 5 N C -0.276 175.226 175.510 -0.012 0.000 1.305 5 N CA 0.060 53.094 53.050 -0.028 0.000 0.890 5 N CB 0.706 39.182 38.487 -0.019 0.000 1.118 5 N HN 0.592 nan 8.380 nan 0.000 0.511 6 T N -3.643 110.925 114.554 0.023 0.000 2.773 6 T HA 0.258 4.607 4.350 -0.001 0.000 0.278 6 T C 0.618 175.321 174.700 0.005 0.000 1.011 6 T CA -0.580 61.531 62.100 0.018 0.000 1.014 6 T CB 2.256 71.148 68.868 0.039 0.000 1.293 6 T HN -0.060 nan 8.240 nan 0.000 0.554 7 Q N -0.651 119.157 119.800 0.013 0.000 2.432 7 Q HA 0.223 4.562 4.340 -0.001 0.000 0.205 7 Q C 0.024 176.065 176.000 0.069 0.000 0.945 7 Q CA 0.320 56.131 55.803 0.014 0.000 0.924 7 Q CB -0.265 28.502 28.738 0.048 0.000 1.016 7 Q HN 0.618 nan 8.270 nan 0.000 0.503 8 L N -0.491 120.772 121.223 0.067 0.000 2.331 8 L HA 0.392 4.732 4.340 -0.001 0.000 0.268 8 L C -1.870 175.035 176.870 0.058 0.000 1.015 8 L CA -2.142 52.748 54.840 0.083 0.000 0.807 8 L CB 0.440 42.555 42.059 0.094 0.000 1.293 8 L HN -0.178 nan 8.230 nan 0.000 0.451 9 P HA 0.054 nan 4.420 nan 0.000 0.235 9 P C 0.773 178.079 177.300 0.010 0.000 1.177 9 P CA 0.827 63.913 63.100 -0.023 0.000 0.785 9 P CB 0.251 31.991 31.700 0.066 0.000 0.885 10 F N -0.729 119.289 119.950 0.113 0.000 2.479 10 F HA 0.224 4.751 4.527 -0.000 0.000 0.280 10 F C 0.920 176.888 175.800 0.280 0.000 0.982 10 F CA -0.234 57.900 58.000 0.223 0.000 1.276 10 F CB -0.453 38.614 39.000 0.112 0.000 1.137 10 F HN -0.411 nan 8.300 nan 0.000 0.660 11 I N 2.032 122.757 120.570 0.257 0.000 2.906 11 I HA -0.121 4.048 4.170 -0.001 0.000 0.301 11 I C -0.567 175.596 176.117 0.077 0.000 1.221 11 I CA 0.719 62.045 61.300 0.044 0.000 1.435 11 I CB -1.042 36.978 38.000 0.034 0.000 1.345 11 I HN 0.108 nan 8.210 nan 0.000 0.558 12 Y N 4.401 124.704 120.300 0.004 0.000 2.576 12 Y HA 0.833 5.383 4.550 -0.001 0.000 0.346 12 Y C -0.546 175.316 175.900 -0.064 0.000 1.018 12 Y CA -1.776 56.263 58.100 -0.102 0.000 1.050 12 Y CB 1.111 39.421 38.460 -0.250 0.000 1.280 12 Y HN 0.526 nan 8.280 nan 0.000 0.474 13 K N -0.371 120.115 120.400 0.144 0.000 2.267 13 K HA 0.651 4.970 4.320 -0.001 0.000 0.246 13 K C -1.141 175.516 176.600 0.096 0.000 0.954 13 K CA -0.913 55.431 56.287 0.094 0.000 0.824 13 K CB 1.906 34.426 32.500 0.034 0.000 1.167 13 K HN 0.640 nan 8.250 nan 0.000 0.431 14 T N 1.846 116.447 114.554 0.079 0.000 2.752 14 T HA 0.083 4.433 4.350 -0.001 0.000 0.295 14 T C -0.043 174.669 174.700 0.020 0.000 0.923 14 T CA -0.342 61.781 62.100 0.039 0.000 1.112 14 T CB -0.293 68.598 68.868 0.039 0.000 0.884 14 T HN 0.518 nan 8.240 nan 0.000 0.525 15 c N 7.081 125.684 118.600 0.005 0.000 2.634 15 c HA 0.185 4.754 4.570 -0.001 0.000 0.418 15 c C -1.402 172.694 174.090 0.011 0.000 1.373 15 c CA -1.218 55.116 56.329 0.008 0.000 1.756 15 c CB -0.641 41.870 42.510 0.002 0.000 2.589 15 c HN 0.667 nan 8.230 nan 0.000 0.602 16 P HA 0.086 nan 4.420 nan 0.000 0.268 16 P C -0.267 177.040 177.300 0.011 0.000 1.208 16 P CA 0.108 63.217 63.100 0.015 0.000 0.777 16 P CB 0.414 32.125 31.700 0.018 0.000 0.875 17 E N 1.414 121.619 120.200 0.009 0.000 2.585 17 E HA 0.254 4.603 4.350 -0.001 0.000 0.252 17 E C 1.342 177.945 176.600 0.006 0.000 0.981 17 E CA 1.842 58.245 56.400 0.006 0.000 0.943 17 E CB -0.818 28.885 29.700 0.005 0.000 0.923 17 E HN 0.688 nan 8.360 nan 0.000 0.486 18 G N 3.969 112.772 108.800 0.005 0.000 2.132 18 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.234 18 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.234 18 G C -0.045 174.860 174.900 0.008 0.000 0.989 18 G CA 0.151 45.254 45.100 0.005 0.000 0.676 18 G HN 0.442 nan 8.290 nan 0.000 0.522 19 K N 0.580 120.988 120.400 0.013 0.000 2.478 19 K HA 0.317 4.637 4.320 -0.001 0.000 0.236 19 K C -0.114 176.498 176.600 0.020 0.000 1.021 19 K CA -0.644 55.656 56.287 0.022 0.000 1.010 19 K CB 0.442 32.962 32.500 0.034 0.000 1.331 19 K HN 0.048 nan 8.250 nan 0.000 0.470 20 N N 2.441 121.151 118.700 0.017 0.000 2.380 20 N HA 0.126 4.866 4.740 -0.001 0.000 0.255 20 N C -1.164 174.357 175.510 0.018 0.000 1.158 20 N CA -0.082 52.974 53.050 0.011 0.000 0.878 20 N CB 0.379 38.868 38.487 0.003 0.000 1.138 20 N HN 0.284 nan 8.380 nan 0.000 0.509 21 L N 0.555 121.800 121.223 0.036 0.000 2.408 21 L HA 0.440 4.780 4.340 -0.001 0.000 0.268 21 L C -0.548 176.370 176.870 0.079 0.000 0.986 21 L CA -0.820 54.053 54.840 0.056 0.000 0.820 21 L CB 1.563 43.664 42.059 0.070 0.000 1.303 21 L HN 0.030 nan 8.230 nan 0.000 0.411 22 c N 3.996 122.632 118.600 0.061 0.000 2.401 22 c HA 0.679 5.249 4.570 -0.001 0.000 0.365 22 c C 0.109 174.286 174.090 0.146 0.000 1.250 22 c CA -0.754 55.604 56.329 0.049 0.000 2.131 22 c CB -0.217 42.286 42.510 -0.011 0.000 2.445 22 c HN 0.613 nan 8.230 nan 0.000 0.550 23 F N 0.758 120.742 119.950 0.057 0.000 2.579 23 F HA 0.803 5.329 4.527 -0.001 0.000 0.324 23 F C -0.578 175.279 175.800 0.094 0.000 1.058 23 F CA -1.352 56.704 58.000 0.092 0.000 0.944 23 F CB 1.247 40.328 39.000 0.136 0.000 1.245 23 F HN 0.515 nan 8.300 nan 0.000 0.477 24 K N 2.423 123.018 120.400 0.325 0.000 2.578 24 K HA 0.752 5.072 4.320 -0.001 0.000 0.250 24 K C -1.763 174.943 176.600 0.176 0.000 0.955 24 K CA -0.739 55.627 56.287 0.133 0.000 0.825 24 K CB 1.608 34.133 32.500 0.042 0.000 1.151 24 K HN 1.072 nan 8.250 nan 0.000 0.432 25 A N 3.172 126.040 122.820 0.080 0.000 2.274 25 A HA 0.541 4.861 4.320 -0.001 0.000 0.309 25 A C -0.538 176.905 177.584 -0.236 0.000 1.226 25 A CA -0.289 51.567 52.037 -0.301 0.000 0.853 25 A CB 0.954 19.615 19.000 -0.564 0.000 1.146 25 A HN 0.695 nan 8.150 nan 0.000 0.518 26 T N 1.985 116.400 114.554 -0.231 0.000 2.932 26 T HA 0.450 4.800 4.350 -0.001 0.000 0.289 26 T C -0.319 174.289 174.700 -0.154 0.000 1.039 26 T CA -0.523 61.483 62.100 -0.157 0.000 1.024 26 T CB 0.997 69.814 68.868 -0.085 0.000 1.090 26 T HN 0.408 nan 8.240 nan 0.000 0.496 27 L N 2.947 124.114 121.223 -0.093 0.000 2.530 27 L HA 0.196 4.536 4.340 -0.001 0.000 0.273 27 L C 1.743 178.528 176.870 -0.142 0.000 1.141 27 L CA 0.463 55.257 54.840 -0.076 0.000 0.905 27 L CB 0.140 42.227 42.059 0.046 0.000 1.202 27 L HN 0.661 nan 8.230 nan 0.000 0.473 28 K N 2.445 122.741 120.400 -0.174 0.000 2.160 28 K HA -0.251 4.069 4.320 -0.001 0.000 0.206 28 K C 1.321 177.752 176.600 -0.281 0.000 1.047 28 K CA 1.822 57.999 56.287 -0.183 0.000 0.930 28 K CB 0.298 32.709 32.500 -0.148 0.000 0.720 28 K HN 0.557 nan 8.250 nan 0.000 0.450 29 K N -0.394 119.687 120.400 -0.532 0.000 1.992 29 K HA 0.041 4.361 4.320 -0.001 0.000 0.210 29 K C 0.698 176.877 176.600 -0.701 0.000 1.036 29 K CA 0.992 56.740 56.287 -0.897 0.000 0.946 29 K CB -0.224 31.082 32.500 -1.990 0.000 0.742 29 K HN -0.060 nan 8.250 nan 0.000 0.442 30 F N 1.159 121.119 119.950 0.016 0.000 2.457 30 F HA 0.306 4.833 4.527 -0.000 0.000 0.330 30 F C -1.772 174.047 175.800 0.030 0.000 1.069 30 F CA -2.911 55.102 58.000 0.022 0.000 1.009 30 F CB -0.267 38.748 39.000 0.025 0.000 1.276 30 F HN -0.025 nan 8.300 nan 0.000 0.492 31 P HA 0.145 nan 4.420 nan 0.000 0.228 31 P C -0.723 176.659 177.300 0.137 0.000 1.748 31 P CA 0.371 63.548 63.100 0.128 0.000 0.909 31 P CB -0.349 31.409 31.700 0.096 0.000 1.882 32 L N 1.277 122.612 121.223 0.187 0.000 2.358 32 L HA 0.227 4.567 4.340 -0.001 0.000 0.274 32 L C 1.155 178.180 176.870 0.257 0.000 1.136 32 L CA -0.478 54.510 54.840 0.247 0.000 0.970 32 L CB 0.416 42.702 42.059 0.379 0.000 1.314 32 L HN -0.188 nan 8.230 nan 0.000 0.427 33 K N 4.758 125.264 120.400 0.176 0.000 2.449 33 K HA 0.214 4.534 4.320 -0.001 0.000 0.237 33 K C -1.084 175.667 176.600 0.253 0.000 1.265 33 K CA -0.032 56.346 56.287 0.151 0.000 1.193 33 K CB -0.628 31.921 32.500 0.081 0.000 1.515 33 K HN 0.319 nan 8.250 nan 0.000 0.259 34 F N -0.205 119.742 119.950 -0.004 0.000 2.725 34 F HA 0.551 5.078 4.527 -0.000 0.000 0.311 34 F C -3.282 172.510 175.800 -0.013 0.000 1.121 34 F CA -2.468 55.525 58.000 -0.013 0.000 0.978 34 F CB 0.774 39.769 39.000 -0.008 0.000 1.274 34 F HN 0.006 nan 8.300 nan 0.000 0.440 35 P HA 0.456 nan 4.420 nan 0.000 0.288 35 P C 0.194 177.140 177.300 -0.590 0.000 1.267 35 P CA -0.500 62.373 63.100 -0.378 0.000 0.815 35 P CB 2.078 33.660 31.700 -0.196 0.000 0.989 36 V N 1.782 121.451 119.914 -0.410 0.000 2.878 36 V HA 0.052 4.172 4.120 -0.001 0.000 0.250 36 V C 0.626 176.621 176.094 -0.164 0.000 1.075 36 V CA 1.425 63.531 62.300 -0.323 0.000 1.096 36 V CB -0.587 31.105 31.823 -0.218 0.000 0.724 36 V HN 0.562 nan 8.190 nan 0.000 0.467 37 K N -0.111 120.227 120.400 -0.103 0.000 2.550 37 K HA 0.671 4.990 4.320 -0.001 0.000 0.252 37 K C -1.097 175.466 176.600 -0.063 0.000 0.943 37 K CA -0.580 55.716 56.287 0.015 0.000 0.806 37 K CB 2.781 35.419 32.500 0.230 0.000 1.289 37 K HN 0.080 nan 8.250 nan 0.000 0.435 38 R N 0.226 120.594 120.500 -0.221 0.000 2.867 38 R HA 0.822 5.161 4.340 -0.001 0.000 0.268 38 R C -0.343 175.555 176.300 -0.671 0.000 1.014 38 R CA -0.870 54.898 56.100 -0.553 0.000 0.946 38 R CB 2.190 32.329 30.300 -0.268 0.000 1.208 38 R HN 0.801 nan 8.270 nan 0.000 0.477 39 G N -0.264 107.969 108.800 -0.944 0.000 2.356 39 G HA2 0.265 4.225 3.960 -0.001 0.000 0.281 39 G HA3 0.265 4.225 3.960 -0.001 0.000 0.281 39 G C -1.432 173.283 174.900 -0.308 0.000 1.246 39 G CA -0.667 44.158 45.100 -0.458 0.000 0.889 39 G HN 0.637 nan 8.290 nan 0.000 0.486 40 c N 0.294 118.893 118.600 -0.002 0.000 2.397 40 c HA 0.970 5.539 4.570 -0.001 0.000 0.343 40 c C 0.729 174.991 174.090 0.285 0.000 1.188 40 c CA 0.273 56.667 56.329 0.109 0.000 1.992 40 c CB 0.573 43.119 42.510 0.060 0.000 2.358 40 c HN 1.329 nan 8.230 nan 0.000 0.518 41 A N 1.549 124.512 122.820 0.238 0.000 2.414 41 A HA 0.627 4.946 4.320 -0.001 0.000 0.306 41 A C 0.517 178.142 177.584 0.069 0.000 1.054 41 A CA -0.436 51.707 52.037 0.176 0.000 0.724 41 A CB 0.920 20.037 19.000 0.196 0.000 1.267 41 A HN 0.905 nan 8.150 nan 0.000 0.418 42 D N 1.574 121.985 120.400 0.019 0.000 2.113 42 D HA -0.051 4.589 4.640 -0.001 0.000 0.206 42 D C -0.004 176.288 176.300 -0.013 0.000 0.979 42 D CA 0.761 54.761 54.000 0.001 0.000 0.862 42 D CB -0.107 40.685 40.800 -0.013 0.000 1.013 42 D HN 0.516 nan 8.370 nan 0.000 0.455 43 N N -0.517 118.159 118.700 -0.041 0.000 2.384 43 N HA 0.213 4.952 4.740 -0.001 0.000 0.301 43 N C -0.961 174.499 175.510 -0.083 0.000 1.133 43 N CA -0.625 52.395 53.050 -0.051 0.000 0.853 43 N CB 2.749 41.200 38.487 -0.060 0.000 1.241 43 N HN 0.161 nan 8.380 nan 0.000 0.502 44 c N 2.715 121.273 118.600 -0.070 0.000 2.566 44 c HA 0.272 4.842 4.570 -0.001 0.000 0.393 44 c C -1.921 172.058 174.090 -0.184 0.000 1.309 44 c CA -1.168 55.105 56.329 -0.093 0.000 1.801 44 c CB -0.867 41.627 42.510 -0.027 0.000 2.493 44 c HN 0.508 nan 8.230 nan 0.000 0.575 45 P HA 0.167 nan 4.420 nan 0.000 0.266 45 P C -0.547 176.540 177.300 -0.354 0.000 1.195 45 P CA 0.188 62.965 63.100 -0.538 0.000 0.768 45 P CB 0.437 31.415 31.700 -1.202 0.000 0.838 46 K N 1.650 121.894 120.400 -0.260 0.000 2.219 46 K HA 0.125 4.445 4.320 -0.001 0.000 0.258 46 K C 0.698 177.281 176.600 -0.028 0.000 1.008 46 K CA 0.015 56.234 56.287 -0.114 0.000 0.928 46 K CB 0.001 32.450 32.500 -0.086 0.000 0.983 46 K HN 0.379 nan 8.250 nan 0.000 0.484 47 N N 0.304 119.039 118.700 0.057 0.000 2.441 47 N HA -0.012 4.727 4.740 -0.001 0.000 0.251 47 N C -0.403 175.166 175.510 0.099 0.000 1.242 47 N CA 0.224 53.351 53.050 0.129 0.000 0.898 47 N CB 0.601 39.125 38.487 0.061 0.000 1.100 47 N HN 0.598 nan 8.380 nan 0.000 0.443 48 S N 0.794 116.575 115.700 0.135 0.000 2.739 48 S HA 0.523 4.993 4.470 -0.001 0.000 0.306 48 S C 1.131 175.752 174.600 0.035 0.000 1.115 48 S CA -0.252 58.000 58.200 0.087 0.000 0.985 48 S CB 1.534 64.821 63.200 0.144 0.000 1.133 48 S HN 0.579 nan 8.310 nan 0.000 0.541 49 A N 0.635 123.469 122.820 0.024 0.000 1.940 49 A HA -0.116 4.203 4.320 -0.001 0.000 0.221 49 A C 2.024 179.604 177.584 -0.007 0.000 1.190 49 A CA 2.444 54.486 52.037 0.008 0.000 0.647 49 A CB -1.189 17.819 19.000 0.013 0.000 0.821 49 A HN 1.541 nan 8.150 nan 0.000 0.457 50 L N -4.314 116.905 121.223 -0.007 0.000 2.948 50 L HA 0.534 4.873 4.340 -0.001 0.000 0.259 50 L C 0.045 176.874 176.870 -0.067 0.000 1.136 50 L CA -0.050 54.772 54.840 -0.031 0.000 0.959 50 L CB 0.267 42.326 42.059 0.001 0.000 1.370 50 L HN 0.096 nan 8.230 nan 0.000 0.552 51 L N 2.178 123.358 121.223 -0.073 0.000 2.331 51 L HA 0.525 4.865 4.340 -0.001 0.000 0.275 51 L C -0.437 176.342 176.870 -0.151 0.000 1.022 51 L CA -0.679 54.054 54.840 -0.178 0.000 0.812 51 L CB 1.794 43.652 42.059 -0.335 0.000 1.257 51 L HN 0.106 nan 8.230 nan 0.000 0.435 52 K N 2.364 122.652 120.400 -0.188 0.000 2.274 52 K HA 0.396 4.716 4.320 -0.001 0.000 0.262 52 K C -1.683 174.835 176.600 -0.137 0.000 0.961 52 K CA -0.432 55.801 56.287 -0.091 0.000 0.833 52 K CB 1.295 33.761 32.500 -0.057 0.000 1.102 52 K HN 0.357 nan 8.250 nan 0.000 0.436 53 Y N 1.515 121.808 120.300 -0.012 0.000 2.432 53 Y HA 0.550 5.099 4.550 -0.000 0.000 0.322 53 Y C -0.080 175.837 175.900 0.028 0.000 1.246 53 Y CA -0.621 57.486 58.100 0.012 0.000 1.268 53 Y CB 2.113 40.536 38.460 -0.062 0.000 1.276 53 Y HN 0.260 nan 8.280 nan 0.000 0.499 54 V N 1.308 121.378 119.914 0.259 0.000 2.823 54 V HA 0.292 4.412 4.120 -0.001 0.000 0.296 54 V C -1.303 174.904 176.094 0.188 0.000 1.250 54 V CA -1.049 61.347 62.300 0.159 0.000 0.939 54 V CB 1.567 33.449 31.823 0.098 0.000 1.062 54 V HN 0.899 nan 8.190 nan 0.000 0.433 55 c N 4.171 122.854 118.600 0.137 0.000 2.614 55 c HA 0.970 5.540 4.570 -0.001 0.000 0.320 55 c C 0.219 174.357 174.090 0.080 0.000 1.200 55 c CA -0.801 55.607 56.329 0.133 0.000 1.700 55 c CB 0.927 43.506 42.510 0.114 0.000 2.275 55 c HN 1.158 nan 8.230 nan 0.000 0.492 56 c N 0.096 118.736 118.600 0.067 0.000 3.291 56 c HA 0.883 5.452 4.570 -0.001 0.000 0.316 56 c C 0.320 174.425 174.090 0.026 0.000 1.391 56 c CA -0.481 55.871 56.329 0.038 0.000 1.394 56 c CB 1.039 43.567 42.510 0.030 0.000 1.744 56 c HN 0.915 nan 8.230 nan 0.000 0.461 57 S N -1.137 114.570 115.700 0.011 0.000 2.941 57 S HA 0.425 4.895 4.470 -0.001 0.000 0.251 57 S C 0.010 174.602 174.600 -0.013 0.000 1.029 57 S CA -0.005 58.196 58.200 0.002 0.000 1.062 57 S CB -0.606 62.596 63.200 0.004 0.000 0.977 57 S HN 1.204 nan 8.310 nan 0.000 0.552 58 T N -0.626 113.915 114.554 -0.021 0.000 2.942 58 T HA 0.525 4.874 4.350 -0.001 0.000 0.289 58 T C -1.040 173.622 174.700 -0.064 0.000 1.044 58 T CA -0.850 61.227 62.100 -0.038 0.000 1.023 58 T CB 0.773 69.620 68.868 -0.034 0.000 1.123 58 T HN -0.005 nan 8.240 nan 0.000 0.512 59 D N 1.821 122.167 120.400 -0.090 0.000 2.520 59 D HA 0.082 4.722 4.640 -0.001 0.000 0.243 59 D C 0.464 176.662 176.300 -0.170 0.000 1.160 59 D CA 0.686 54.598 54.000 -0.147 0.000 0.877 59 D CB 0.256 40.953 40.800 -0.172 0.000 1.150 59 D HN 0.666 nan 8.370 nan 0.000 0.494 60 K N 0.353 120.619 120.400 -0.223 0.000 3.192 60 K HA -0.203 4.116 4.320 -0.001 0.000 0.278 60 K C 0.937 177.510 176.600 -0.044 0.000 1.164 60 K CA 0.663 56.780 56.287 -0.282 0.000 0.816 60 K CB -2.337 29.929 32.500 -0.390 0.000 1.256 60 K HN 0.695 nan 8.250 nan 0.000 0.497 61 c N -0.027 118.558 118.600 -0.026 0.000 2.576 61 c HA 0.097 4.667 4.570 -0.001 0.000 0.267 61 c C 1.073 175.194 174.090 0.052 0.000 1.364 61 c CA -0.109 56.229 56.329 0.015 0.000 1.723 61 c CB -1.317 41.192 42.510 -0.002 0.000 1.778 61 c HN 0.506 nan 8.230 nan 0.000 0.572 62 N N 0.000 118.764 118.700 0.106 0.000 0.000 62 N HA 0.000 4.740 4.740 -0.001 0.000 0.000 62 N CA 0.000 53.099 53.050 0.082 0.000 0.000 62 N CB 0.000 38.508 38.487 0.035 0.000 0.000 62 N HN 0.000 nan 8.380 nan 0.000 0.000