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 3hry_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQSINFRTAR GNLSEVLNNV EAGEEVEITR RGREPAVIVS KATFEAYKKA DATA SEQUENCE ALDAEFASLF DTLDSTN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 Q N 2.090 121.900 119.800 0.016 0.000 2.361 2 Q HA 0.389 4.729 4.340 0.001 0.000 0.276 2 Q C -0.998 175.010 176.000 0.013 0.000 1.022 2 Q CA 0.486 56.297 55.803 0.012 0.000 0.898 2 Q CB 1.036 29.780 28.738 0.010 0.000 1.246 2 Q HN 0.638 nan 8.270 nan 0.000 0.410 3 S N 4.816 120.523 115.700 0.012 0.000 2.733 3 S HA 0.588 5.058 4.470 0.001 0.000 0.294 3 S C -0.792 173.816 174.600 0.014 0.000 1.149 3 S CA -0.848 57.360 58.200 0.014 0.000 1.034 3 S CB 0.335 63.543 63.200 0.015 0.000 1.015 3 S HN 0.573 nan 8.310 nan 0.000 0.486 4 I N 2.099 122.678 120.570 0.015 0.000 3.002 4 I HA 0.719 4.889 4.170 0.001 0.000 0.310 4 I C -0.305 175.830 176.117 0.031 0.000 1.087 4 I CA -1.287 60.022 61.300 0.016 0.000 1.017 4 I CB 1.998 40.000 38.000 0.004 0.000 1.226 4 I HN 0.672 nan 8.210 nan 0.000 0.443 5 N N 1.277 120.003 118.700 0.044 0.000 2.434 5 N HA 0.184 4.925 4.740 0.001 0.000 0.266 5 N C 0.433 176.010 175.510 0.112 0.000 1.223 5 N CA -0.463 52.638 53.050 0.085 0.000 0.972 5 N CB 0.762 39.301 38.487 0.087 0.000 1.207 5 N HN 0.802 nan 8.380 nan 0.000 0.525 6 F N 0.375 120.323 119.950 -0.004 0.000 2.134 6 F HA -0.001 4.527 4.527 0.001 0.000 0.299 6 F C 1.696 177.493 175.800 -0.005 0.000 1.097 6 F CA 1.132 59.129 58.000 -0.005 0.000 1.264 6 F CB 0.093 39.090 39.000 -0.005 0.000 1.001 6 F HN 0.390 nan 8.300 nan 0.000 0.479 7 R N -0.280 120.378 120.500 0.265 0.000 2.236 7 R HA 0.048 4.388 4.340 0.001 0.000 0.208 7 R C 1.863 178.156 176.300 -0.011 0.000 1.036 7 R CA 1.358 57.537 56.100 0.132 0.000 1.001 7 R CB -1.168 29.282 30.300 0.250 0.000 0.896 7 R HN 0.202 nan 8.270 nan 0.000 0.464 8 T N 0.125 114.674 114.554 -0.009 0.000 3.035 8 T HA 0.150 4.500 4.350 0.001 0.000 0.259 8 T C 1.820 176.479 174.700 -0.069 0.000 1.078 8 T CA 0.888 62.972 62.100 -0.026 0.000 1.132 8 T CB 0.059 68.925 68.868 -0.003 0.000 0.900 8 T HN 0.341 nan 8.240 nan 0.000 0.480 9 A N 1.855 124.608 122.820 -0.112 0.000 1.872 9 A HA -0.006 4.314 4.320 0.001 0.000 0.214 9 A C 2.238 179.694 177.584 -0.215 0.000 1.187 9 A CA 1.375 53.320 52.037 -0.153 0.000 0.614 9 A CB -0.511 18.390 19.000 -0.165 0.000 0.826 9 A HN 0.364 nan 8.150 nan 0.000 0.442 10 R N -0.571 119.720 120.500 -0.348 0.000 2.097 10 R HA -0.165 4.175 4.340 0.001 0.000 0.236 10 R C 2.294 178.498 176.300 -0.159 0.000 1.135 10 R CA 2.017 57.931 56.100 -0.308 0.000 0.934 10 R CB -0.863 29.219 30.300 -0.362 0.000 0.846 10 R HN 0.461 nan 8.270 nan 0.000 0.431 11 G N -0.101 108.627 108.800 -0.120 0.000 2.480 11 G HA2 -0.265 3.695 3.960 0.001 0.000 0.216 11 G HA3 -0.265 3.695 3.960 0.001 0.000 0.216 11 G C 0.668 175.535 174.900 -0.056 0.000 1.200 11 G CA 1.206 46.265 45.100 -0.067 0.000 0.782 11 G HN 0.453 nan 8.290 nan 0.000 0.554 12 N N -0.104 118.562 118.700 -0.057 0.000 2.321 12 N HA 0.289 5.029 4.740 0.001 0.000 0.242 12 N C 1.351 176.833 175.510 -0.047 0.000 1.141 12 N CA -0.310 52.714 53.050 -0.043 0.000 0.864 12 N CB 0.737 39.205 38.487 -0.031 0.000 1.100 12 N HN 0.200 nan 8.380 nan 0.000 0.510 13 L N 0.058 121.243 121.223 -0.063 0.000 2.043 13 L HA -0.251 4.090 4.340 0.001 0.000 0.212 13 L C 2.309 179.152 176.870 -0.045 0.000 1.075 13 L CA 1.483 56.285 54.840 -0.063 0.000 0.752 13 L CB -0.528 41.484 42.059 -0.078 0.000 0.891 13 L HN 0.245 nan 8.230 nan 0.000 0.432 14 S N -0.579 115.098 115.700 -0.039 0.000 2.359 14 S HA -0.289 4.181 4.470 0.001 0.000 0.222 14 S C 2.132 176.717 174.600 -0.025 0.000 1.038 14 S CA 1.832 60.014 58.200 -0.030 0.000 1.051 14 S CB -0.488 62.697 63.200 -0.026 0.000 0.944 14 S HN 0.655 nan 8.310 nan 0.000 0.433 15 E N -0.165 120.021 120.200 -0.023 0.000 2.401 15 E HA 0.012 4.363 4.350 0.001 0.000 0.199 15 E C 1.883 178.472 176.600 -0.018 0.000 1.023 15 E CA 1.245 57.634 56.400 -0.018 0.000 0.859 15 E CB -0.820 28.870 29.700 -0.017 0.000 0.780 15 E HN 0.557 nan 8.360 nan 0.000 0.523 16 V N 0.196 120.096 119.914 -0.024 0.000 2.599 16 V HA -0.011 4.110 4.120 0.001 0.000 0.245 16 V C 2.544 178.626 176.094 -0.020 0.000 1.046 16 V CA 1.028 63.315 62.300 -0.023 0.000 1.065 16 V CB -0.111 31.693 31.823 -0.032 0.000 0.703 16 V HN 0.565 nan 8.190 nan 0.000 0.464 17 L N 0.887 122.096 121.223 -0.024 0.000 2.156 17 L HA -0.083 4.257 4.340 0.001 0.000 0.208 17 L C 2.812 179.673 176.870 -0.015 0.000 1.095 17 L CA 1.549 56.376 54.840 -0.021 0.000 0.770 17 L CB -1.356 40.688 42.059 -0.026 0.000 0.914 17 L HN 0.580 nan 8.230 nan 0.000 0.439 18 N N 0.328 119.020 118.700 -0.013 0.000 2.223 18 N HA -0.204 4.536 4.740 0.001 0.000 0.185 18 N C 1.700 177.206 175.510 -0.006 0.000 1.016 18 N CA 1.621 54.665 53.050 -0.009 0.000 0.863 18 N CB -0.602 37.879 38.487 -0.009 0.000 0.983 18 N HN 0.359 nan 8.380 nan 0.000 0.429 19 N N -0.068 118.628 118.700 -0.006 0.000 2.207 19 N HA -0.017 4.724 4.740 0.001 0.000 0.182 19 N C 1.783 177.294 175.510 0.002 0.000 1.020 19 N CA 1.154 54.203 53.050 -0.002 0.000 0.858 19 N CB -0.208 38.277 38.487 -0.003 0.000 0.991 19 N HN 0.359 nan 8.380 nan 0.000 0.427 20 V N 0.935 120.848 119.914 -0.001 0.000 2.970 20 V HA -0.078 4.042 4.120 0.001 0.000 0.260 20 V C 1.877 177.975 176.094 0.006 0.000 1.100 20 V CA 0.990 63.293 62.300 0.005 0.000 1.122 20 V CB -0.377 31.445 31.823 -0.001 0.000 0.721 20 V HN 0.341 nan 8.190 nan 0.000 0.483 21 E N 0.326 120.526 120.200 0.000 0.000 2.502 21 E HA 0.064 4.414 4.350 0.001 0.000 0.194 21 E C 1.760 178.361 176.600 0.002 0.000 1.062 21 E CA 0.699 57.098 56.400 -0.000 0.000 0.867 21 E CB 0.082 29.780 29.700 -0.004 0.000 0.888 21 E HN 0.581 nan 8.360 nan 0.000 0.510 22 A N -0.591 122.232 122.820 0.005 0.000 2.324 22 A HA 0.459 4.779 4.320 0.001 0.000 0.220 22 A C 1.531 179.121 177.584 0.011 0.000 1.209 22 A CA 0.480 52.520 52.037 0.006 0.000 0.918 22 A CB 0.540 19.543 19.000 0.005 0.000 0.959 22 A HN 0.367 nan 8.150 nan 0.000 0.507 23 G N -2.503 106.307 108.800 0.016 0.000 2.370 23 G HA2 0.291 4.251 3.960 0.001 0.000 0.174 23 G HA3 0.291 4.251 3.960 0.001 0.000 0.174 23 G C 0.163 175.085 174.900 0.036 0.000 1.002 23 G CA 0.695 45.811 45.100 0.026 0.000 0.730 23 G HN 1.038 nan 8.290 nan 0.000 0.497 24 E N 0.781 120.999 120.200 0.028 0.000 2.349 24 E HA 0.685 5.035 4.350 0.001 0.000 0.265 24 E C -0.183 176.440 176.600 0.038 0.000 1.064 24 E CA 0.018 56.437 56.400 0.030 0.000 0.886 24 E CB 0.456 30.167 29.700 0.018 0.000 1.036 24 E HN 0.574 nan 8.360 nan 0.000 0.413 25 E N 0.217 120.442 120.200 0.042 0.000 2.185 25 E HA 0.468 4.819 4.350 0.001 0.000 0.261 25 E C -1.275 175.342 176.600 0.029 0.000 0.879 25 E CA -0.731 55.697 56.400 0.046 0.000 0.756 25 E CB 2.056 31.797 29.700 0.068 0.000 1.152 25 E HN 0.302 nan 8.360 nan 0.000 0.416 26 V N 3.142 123.067 119.914 0.017 0.000 2.347 26 V HA 0.121 4.241 4.120 0.001 0.000 0.280 26 V C 0.112 176.211 176.094 0.008 0.000 1.021 26 V CA -0.606 61.700 62.300 0.009 0.000 0.847 26 V CB 1.298 33.120 31.823 -0.002 0.000 0.990 26 V HN 0.697 nan 8.190 nan 0.000 0.444 27 E N 6.061 126.270 120.200 0.014 0.000 1.936 27 E HA 0.242 4.592 4.350 0.001 0.000 0.267 27 E C -0.343 176.270 176.600 0.021 0.000 1.076 27 E CA -0.511 55.900 56.400 0.018 0.000 0.870 27 E CB 0.380 30.092 29.700 0.020 0.000 1.093 27 E HN 0.661 nan 8.360 nan 0.000 0.411 28 I N 5.421 126.004 120.570 0.021 0.000 2.483 28 I HA 0.002 4.172 4.170 0.001 0.000 0.291 28 I C 0.881 177.035 176.117 0.061 0.000 1.112 28 I CA -0.073 61.250 61.300 0.038 0.000 1.350 28 I CB -0.392 37.627 38.000 0.031 0.000 1.419 28 I HN 0.438 nan 8.210 nan 0.000 0.523 29 T N 4.936 119.529 114.554 0.064 0.000 2.899 29 T HA 0.653 5.004 4.350 0.001 0.000 0.284 29 T C 0.074 174.825 174.700 0.084 0.000 1.004 29 T CA -0.856 61.279 62.100 0.060 0.000 1.043 29 T CB 2.031 70.924 68.868 0.041 0.000 1.013 29 T HN 0.589 nan 8.240 nan 0.000 0.518 30 R N -0.870 119.659 120.500 0.049 0.000 2.817 30 R HA 0.733 5.074 4.340 0.001 0.000 0.268 30 R C -0.441 175.851 176.300 -0.013 0.000 1.027 30 R CA -1.237 54.873 56.100 0.016 0.000 0.928 30 R CB 1.202 31.493 30.300 -0.016 0.000 1.228 30 R HN 0.786 nan 8.270 nan 0.000 0.469 31 R N 0.614 121.088 120.500 -0.043 0.000 2.316 31 R HA 0.377 4.717 4.340 0.001 0.000 0.314 31 R C 1.110 177.388 176.300 -0.037 0.000 1.069 31 R CA 0.531 56.609 56.100 -0.036 0.000 0.959 31 R CB -0.909 nan 30.300 nan 0.000 0.987 31 R HN 1.004 nan 8.270 nan 0.000 0.446 32 G N 1.407 110.193 108.800 -0.023 0.000 2.196 32 G HA2 -0.278 3.683 3.960 0.001 0.000 0.268 32 G HA3 -0.278 3.683 3.960 0.001 0.000 0.268 32 G C 0.446 175.335 174.900 -0.018 0.000 0.975 32 G CA 0.804 45.892 45.100 -0.019 0.000 0.648 32 G HN 0.804 nan 8.290 nan 0.000 0.538 33 R N 0.397 120.885 120.500 -0.019 0.000 2.598 33 R HA 0.533 4.874 4.340 0.001 0.000 0.279 33 R C -0.283 176.017 176.300 -0.000 0.000 0.984 33 R CA -0.835 55.257 56.100 -0.013 0.000 0.999 33 R CB 0.984 31.270 30.300 -0.023 0.000 1.114 33 R HN 0.208 nan 8.270 nan 0.000 0.493 34 E N 3.042 123.244 120.200 0.005 0.000 2.331 34 E HA 0.221 4.572 4.350 0.001 0.000 0.272 34 E C -1.887 174.724 176.600 0.019 0.000 1.036 34 E CA -1.840 54.567 56.400 0.011 0.000 0.864 34 E CB 0.515 30.222 29.700 0.011 0.000 1.035 34 E HN 0.292 nan 8.360 nan 0.000 0.408 35 P HA 0.110 nan 4.420 nan 0.000 0.267 35 P C -1.052 176.264 177.300 0.028 0.000 1.205 35 P CA -0.103 63.013 63.100 0.027 0.000 0.765 35 P CB 0.605 32.320 31.700 0.024 0.000 0.828 36 A N 3.413 126.252 122.820 0.032 0.000 2.292 36 A HA 0.537 4.857 4.320 0.001 0.000 0.319 36 A C -0.377 177.216 177.584 0.014 0.000 1.206 36 A CA -0.648 51.401 52.037 0.021 0.000 0.835 36 A CB 1.113 20.127 19.000 0.024 0.000 1.164 36 A HN 0.458 nan 8.150 nan 0.000 0.505 37 V N 3.204 123.122 119.914 0.007 0.000 2.919 37 V HA 0.723 4.843 4.120 0.001 0.000 0.316 37 V C -0.935 175.148 176.094 -0.019 0.000 1.077 37 V CA -0.786 61.518 62.300 0.007 0.000 0.977 37 V CB 1.858 33.698 31.823 0.028 0.000 1.039 37 V HN 0.723 nan 8.190 nan 0.000 0.441 38 I N 4.970 125.531 120.570 -0.014 0.000 2.468 38 I HA 0.530 4.700 4.170 0.001 0.000 0.284 38 I C -0.720 175.392 176.117 -0.008 0.000 1.038 38 I CA -0.574 60.703 61.300 -0.039 0.000 1.083 38 I CB 1.769 39.745 38.000 -0.040 0.000 1.223 38 I HN 0.373 nan 8.210 nan 0.000 0.443 39 V N 5.429 125.337 119.914 -0.010 0.000 2.864 39 V HA 0.607 4.727 4.120 0.001 0.000 0.314 39 V C 0.331 176.443 176.094 0.030 0.000 1.073 39 V CA -0.314 62.020 62.300 0.057 0.000 0.956 39 V CB 2.542 34.468 31.823 0.172 0.000 1.023 39 V HN 0.878 nan 8.190 nan 0.000 0.435 40 S N 4.502 120.229 115.700 0.045 0.000 2.587 40 S HA 0.148 4.619 4.470 0.001 0.000 0.260 40 S C 1.046 175.689 174.600 0.071 0.000 1.353 40 S CA 0.440 58.658 58.200 0.030 0.000 0.995 40 S CB 0.536 63.748 63.200 0.020 0.000 0.912 40 S HN 0.886 nan 8.310 nan 0.000 0.568 41 K N 0.512 120.945 120.400 0.054 0.000 2.057 41 K HA -0.053 4.267 4.320 0.001 0.000 0.206 41 K C 2.330 178.991 176.600 0.102 0.000 1.050 41 K CA 1.080 57.431 56.287 0.107 0.000 0.935 41 K CB -0.807 31.731 32.500 0.063 0.000 0.715 41 K HN 0.750 nan 8.250 nan 0.000 0.439 42 A N 0.782 123.621 122.820 0.032 0.000 1.851 42 A HA -0.195 4.125 4.320 0.001 0.000 0.216 42 A C 2.430 179.969 177.584 -0.076 0.000 1.195 42 A CA 2.766 54.792 52.037 -0.019 0.000 0.622 42 A CB -1.686 17.294 19.000 -0.032 0.000 0.831 42 A HN 0.583 nan 8.150 nan 0.000 0.444 43 T N -2.153 112.347 114.554 -0.089 0.000 2.929 43 T HA -0.043 4.308 4.350 0.001 0.000 0.271 43 T C 1.652 176.215 174.700 -0.228 0.000 1.085 43 T CA 1.667 63.618 62.100 -0.249 0.000 1.125 43 T CB -0.432 68.345 68.868 -0.152 0.000 0.874 43 T HN 0.418 nan 8.240 nan 0.000 0.494 44 F N 2.162 122.040 119.950 -0.120 0.000 2.179 44 F HA 0.250 4.777 4.527 0.000 0.000 0.292 44 F C 2.421 178.213 175.800 -0.014 0.000 1.089 44 F CA 1.637 59.625 58.000 -0.020 0.000 1.295 44 F CB -0.292 38.716 39.000 0.013 0.000 1.041 44 F HN 0.211 nan 8.300 nan 0.000 0.487 45 E N 0.422 120.487 120.200 -0.225 0.000 2.476 45 E HA 0.407 4.758 4.350 0.001 0.000 0.191 45 E C 1.565 178.038 176.600 -0.212 0.000 1.064 45 E CA 0.664 56.887 56.400 -0.295 0.000 0.866 45 E CB -0.941 28.720 29.700 -0.064 0.000 0.952 45 E HN 0.590 nan 8.360 nan 0.000 0.492 46 A N -0.749 121.933 122.820 -0.231 0.000 1.973 46 A HA 0.252 4.573 4.320 0.001 0.000 0.210 46 A C 1.902 179.392 177.584 -0.156 0.000 1.200 46 A CA 0.684 52.595 52.037 -0.210 0.000 0.707 46 A CB -0.201 nan 19.000 nan 0.000 0.862 46 A HN 0.451 nan 8.150 nan 0.000 0.461 47 Y N 0.397 120.621 120.300 -0.127 0.000 2.516 47 Y HA 0.052 4.602 4.550 0.000 0.000 0.291 47 Y C 2.192 177.991 175.900 -0.168 0.000 1.131 47 Y CA 0.941 58.971 58.100 -0.117 0.000 1.281 47 Y CB -0.255 38.151 38.460 -0.089 0.000 1.013 47 Y HN 0.338 nan 8.280 nan 0.000 0.554 48 K N 0.718 121.035 120.400 -0.139 0.000 2.044 48 K HA -0.089 4.231 4.320 0.001 0.000 0.204 48 K C 2.608 179.141 176.600 -0.111 0.000 1.045 48 K CA 1.407 57.575 56.287 -0.199 0.000 0.951 48 K CB -0.044 32.215 32.500 -0.400 0.000 0.738 48 K HN 0.049 nan 8.250 nan 0.000 0.443 49 K N 0.618 120.954 120.400 -0.105 0.000 2.020 49 K HA -0.071 4.250 4.320 0.001 0.000 0.212 49 K C 1.860 178.439 176.600 -0.034 0.000 1.050 49 K CA 1.902 58.152 56.287 -0.061 0.000 0.929 49 K CB -1.342 31.123 32.500 -0.057 0.000 0.714 49 K HN 0.404 nan 8.250 nan 0.000 0.443 50 A N -0.116 122.692 122.820 -0.020 0.000 2.291 50 A HA 0.597 4.917 4.320 0.001 0.000 0.220 50 A C 2.135 179.726 177.584 0.012 0.000 1.262 50 A CA 0.942 52.982 52.037 0.005 0.000 0.867 50 A CB -0.518 18.498 19.000 0.027 0.000 0.888 50 A HN 0.798 nan 8.150 nan 0.000 0.487 51 A N -0.803 122.014 122.820 -0.005 0.000 2.063 51 A HA 0.331 4.651 4.320 0.001 0.000 0.211 51 A C 1.312 178.888 177.584 -0.013 0.000 1.177 51 A CA 0.335 52.366 52.037 -0.008 0.000 0.759 51 A CB 0.024 nan 19.000 nan 0.000 0.857 51 A HN 0.384 nan 8.150 nan 0.000 0.468 52 L N 0.858 122.071 121.223 -0.016 0.000 2.783 52 L HA 0.126 4.467 4.340 0.001 0.000 0.236 52 L C -0.817 176.047 176.870 -0.009 0.000 1.225 52 L CA -0.026 54.806 54.840 -0.013 0.000 1.026 52 L CB -1.018 41.032 42.059 -0.015 0.000 1.314 52 L HN 0.348 nan 8.230 nan 0.000 0.489 53 D N 0.036 120.432 120.400 -0.007 0.000 2.737 53 D HA -0.182 4.458 4.640 0.001 0.000 0.238 53 D C 0.760 177.056 176.300 -0.006 0.000 1.157 53 D CA 0.946 54.943 54.000 -0.005 0.000 0.694 53 D CB -1.166 39.632 40.800 -0.004 0.000 1.021 53 D HN 0.393 nan 8.370 nan 0.000 0.420 54 A N -0.311 122.504 122.820 -0.009 0.000 2.587 54 A HA 0.416 4.737 4.320 0.001 0.000 0.233 54 A C 0.958 178.536 177.584 -0.010 0.000 1.049 54 A CA 1.248 53.278 52.037 -0.013 0.000 0.754 54 A CB 0.230 nan 19.000 nan 0.000 0.977 54 A HN 1.051 nan 8.150 nan 0.000 0.509 55 E N -1.886 118.308 120.200 -0.011 0.000 2.429 55 E HA 0.702 5.052 4.350 0.001 0.000 0.280 55 E C -0.397 176.197 176.600 -0.010 0.000 1.068 55 E CA 0.053 56.446 56.400 -0.013 0.000 0.837 55 E CB 0.365 nan 29.700 nan 0.000 1.357 55 E HN 2.197 nan 8.360 nan 0.000 0.455 56 F N -1.396 118.548 119.950 -0.010 0.000 2.801 56 F HA 0.765 5.293 4.527 0.001 0.000 0.381 56 F C 1.776 177.573 175.800 -0.005 0.000 0.861 56 F CA 1.878 59.874 58.000 -0.007 0.000 1.039 56 F CB -0.777 38.220 39.000 -0.005 0.000 1.041 56 F HN 2.572 nan 8.300 nan 0.000 0.596 57 A N -0.322 122.494 122.820 -0.007 0.000 5.255 57 A HA 0.027 4.347 4.320 0.001 0.000 0.295 57 A C 1.074 178.659 177.584 0.002 0.000 2.040 57 A CA 2.922 54.957 52.037 -0.003 0.000 0.716 57 A CB -2.204 16.797 19.000 0.000 0.000 1.229 57 A HN 2.465 nan 8.150 nan 0.000 0.358 58 S N -5.174 110.530 115.700 0.006 0.000 5.893 58 S HA 0.546 5.016 4.470 0.001 0.000 0.145 58 S C 1.634 176.239 174.600 0.009 0.000 1.424 58 S CA 1.619 59.824 58.200 0.008 0.000 0.940 58 S CB -0.845 62.362 63.200 0.012 0.000 1.861 58 S HN 2.324 nan 8.310 nan 0.000 0.596 59 L N 1.474 122.704 121.223 0.012 0.000 2.201 59 L HA 0.333 4.673 4.340 0.001 0.000 0.212 59 L C 2.462 179.339 176.870 0.012 0.000 1.105 59 L CA 2.604 57.451 54.840 0.012 0.000 0.775 59 L CB -1.859 40.206 42.059 0.009 0.000 0.913 59 L HN 0.809 nan 8.230 nan 0.000 0.440 60 F N 0.527 120.486 119.950 0.014 0.000 2.732 60 F HA 0.394 4.921 4.527 0.001 0.000 0.303 60 F C 1.314 177.120 175.800 0.010 0.000 1.110 60 F CA 0.150 58.159 58.000 0.014 0.000 1.355 60 F CB -1.136 37.877 39.000 0.020 0.000 1.081 60 F HN 0.674 nan 8.300 nan 0.000 0.565 61 D N 0.093 120.498 120.400 0.008 0.000 3.134 61 D HA 0.404 5.044 4.640 0.001 0.000 0.248 61 D C 0.724 177.026 176.300 0.005 0.000 1.273 61 D CA 0.537 54.539 54.000 0.005 0.000 0.904 61 D CB -1.128 39.674 40.800 0.003 0.000 1.089 61 D HN 0.765 nan 8.370 nan 0.000 0.478 62 T N -6.325 108.232 114.554 0.006 0.000 5.407 62 T HA 0.350 4.701 4.350 0.001 0.000 0.173 62 T C 1.464 176.168 174.700 0.006 0.000 0.770 62 T CA 0.577 62.680 62.100 0.005 0.000 0.397 62 T CB -2.329 66.551 68.868 0.020 0.000 0.473 62 T HN 1.983 nan 8.240 nan 0.000 0.194 63 L N -2.146 119.082 121.223 0.007 0.000 5.081 63 L HA 0.013 4.353 4.340 0.001 0.000 0.423 63 L C 0.831 177.705 176.870 0.006 0.000 1.019 63 L CA 2.665 57.510 54.840 0.008 0.000 1.223 63 L CB -2.849 39.214 42.059 0.005 0.000 1.940 63 L HN 1.225 nan 8.230 nan 0.000 0.675 64 D N -5.196 115.207 120.400 0.005 0.000 5.160 64 D HA 0.568 5.208 4.640 0.001 0.000 0.155 64 D C 0.834 177.135 176.300 0.003 0.000 0.820 64 D CA 1.681 55.683 54.000 0.004 0.000 0.950 64 D CB -0.947 39.855 40.800 0.003 0.000 0.871 64 D HN 2.040 nan 8.370 nan 0.000 0.598 65 S N -1.504 114.198 115.700 0.002 0.000 4.019 65 S HA 0.757 5.227 4.470 0.001 0.000 0.199 65 S C 0.059 174.660 174.600 0.001 0.000 1.177 65 S CA 1.179 59.380 58.200 0.002 0.000 1.478 65 S CB 0.679 63.885 63.200 0.011 0.000 1.580 65 S HN 1.489 nan 8.310 nan 0.000 0.766 66 T N 2.081 116.636 114.554 0.001 0.000 3.970 66 T HA 0.492 4.843 4.350 0.001 0.000 0.160 66 T C -0.370 174.330 174.700 0.000 0.000 0.529 66 T CA -0.552 61.548 62.100 0.001 0.000 1.005 66 T CB -1.152 nan 68.868 nan 0.000 1.287 66 T HN 0.408 nan 8.240 nan 0.000 0.532 67 N N 0.000 118.700 118.700 -0.000 0.000 1.763 67 N HA 0.000 4.740 4.740 0.001 0.000 0.220 67 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 67 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667