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 1wdx_1_C DATA FIRST_RESID 5 DATA SEQUENCE PEVPFKVVAQ FPYKSDYEDD LNFEKDQEII VTSVEDAEWY FGEYQDSNGD DATA SEQUENCE VIEGIFPKSF VAV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.242 177.300 -0.097 0.000 1.155 5 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 5 P CB 0.000 31.304 31.700 -0.660 0.000 0.726 6 E N 0.339 120.541 120.200 0.003 0.000 5.927 6 E HA -0.103 4.248 4.350 0.002 0.000 0.230 6 E C 0.176 176.909 176.600 0.222 0.000 1.566 6 E CA 0.566 57.026 56.400 0.099 0.000 1.286 6 E CB -0.442 29.291 29.700 0.055 0.000 0.975 6 E HN 0.179 nan 8.360 nan 0.000 0.314 7 V N 4.797 124.867 119.914 0.260 0.000 2.928 7 V HA 0.023 4.145 4.120 0.002 0.000 0.307 7 V C -1.122 175.031 176.094 0.098 0.000 1.105 7 V CA -0.225 62.195 62.300 0.201 0.000 1.223 7 V CB 0.464 32.348 31.823 0.102 0.000 0.930 7 V HN 0.462 nan 8.190 nan 0.000 0.499 8 P HA 0.475 nan 4.420 nan 0.000 0.288 8 P C -1.182 176.125 177.300 0.012 0.000 1.267 8 P CA -0.261 62.802 63.100 -0.061 0.000 0.815 8 P CB 0.965 32.623 31.700 -0.071 0.000 0.989 9 F N -0.972 118.948 119.950 -0.050 0.000 2.611 9 F HA 0.671 5.199 4.527 0.002 0.000 0.324 9 F C -0.266 175.502 175.800 -0.054 0.000 1.061 9 F CA -1.453 56.514 58.000 -0.053 0.000 0.954 9 F CB 1.467 40.424 39.000 -0.071 0.000 1.301 9 F HN -0.021 nan 8.300 nan 0.000 0.482 10 K N 1.829 122.342 120.400 0.187 0.000 2.172 10 K HA 0.659 4.980 4.320 0.002 0.000 0.276 10 K C -1.042 175.655 176.600 0.163 0.000 1.013 10 K CA -0.916 55.423 56.287 0.088 0.000 0.913 10 K CB 2.117 34.647 32.500 0.050 0.000 1.055 10 K HN 0.706 nan 8.250 nan 0.000 0.461 11 V N -0.852 119.108 119.914 0.076 0.000 2.841 11 V HA 0.548 4.670 4.120 0.002 0.000 0.310 11 V C -0.603 175.471 176.094 -0.032 0.000 1.090 11 V CA -1.046 61.308 62.300 0.090 0.000 0.930 11 V CB 1.837 33.778 31.823 0.196 0.000 1.014 11 V HN 0.379 nan 8.190 nan 0.000 0.425 12 V N 2.784 122.678 119.914 -0.033 0.000 2.435 12 V HA 0.797 4.918 4.120 0.002 0.000 0.290 12 V C 0.919 176.946 176.094 -0.112 0.000 1.030 12 V CA -0.143 62.097 62.300 -0.101 0.000 0.881 12 V CB 1.430 33.208 31.823 -0.074 0.000 0.983 12 V HN 1.403 nan 8.190 nan 0.000 0.445 13 A N 3.686 126.387 122.820 -0.198 0.000 2.491 13 A HA 0.283 4.604 4.320 0.002 0.000 0.261 13 A C 0.925 178.462 177.584 -0.079 0.000 1.101 13 A CA -0.135 51.830 52.037 -0.120 0.000 0.772 13 A CB 0.233 19.154 19.000 -0.132 0.000 1.043 13 A HN 0.833 nan 8.150 nan 0.000 0.501 14 Q N 1.055 120.802 119.800 -0.088 0.000 2.408 14 Q HA 0.208 4.550 4.340 0.002 0.000 0.205 14 Q C -0.887 174.619 176.000 -0.823 0.000 0.919 14 Q CA 0.885 56.440 55.803 -0.413 0.000 0.932 14 Q CB 0.178 28.650 28.738 -0.443 0.000 1.058 14 Q HN 0.747 nan 8.270 nan 0.000 0.517 15 F N 0.265 120.277 119.950 0.104 0.000 2.626 15 F HA 0.429 4.957 4.527 0.001 0.000 0.311 15 F C -2.304 173.683 175.800 0.312 0.000 1.088 15 F CA -2.648 55.421 58.000 0.116 0.000 0.949 15 F CB 1.567 40.529 39.000 -0.064 0.000 1.322 15 F HN -0.252 nan 8.300 nan 0.000 0.461 16 P HA 0.120 nan 4.420 nan 0.000 0.279 16 P C -1.572 175.980 177.300 0.420 0.000 1.239 16 P CA -0.079 63.237 63.100 0.360 0.000 0.789 16 P CB 1.029 32.852 31.700 0.205 0.000 0.933 17 Y N 3.009 123.239 120.300 -0.116 0.000 2.338 17 Y HA 0.526 5.077 4.550 0.002 0.000 0.328 17 Y C -0.767 174.919 175.900 -0.356 0.000 0.965 17 Y CA -1.042 56.853 58.100 -0.341 0.000 1.208 17 Y CB 1.247 39.114 38.460 -0.987 0.000 1.132 17 Y HN 0.167 nan 8.280 nan 0.000 0.469 18 K N 3.011 123.082 120.400 -0.547 0.000 2.316 18 K HA 0.807 5.129 4.320 0.002 0.000 0.251 18 K C -1.313 174.975 176.600 -0.519 0.000 0.934 18 K CA -0.595 55.417 56.287 -0.457 0.000 0.802 18 K CB 1.906 34.288 32.500 -0.195 0.000 1.171 18 K HN 0.641 nan 8.250 nan 0.000 0.426 19 S N 0.118 115.583 115.700 -0.391 0.000 2.578 19 S HA 0.322 4.793 4.470 0.002 0.000 0.272 19 S C -0.872 173.623 174.600 -0.174 0.000 1.145 19 S CA -0.848 57.194 58.200 -0.264 0.000 0.835 19 S CB 0.994 64.030 63.200 -0.273 0.000 1.104 19 S HN 0.387 nan 8.310 nan 0.000 0.458 20 D N -0.114 120.151 120.400 -0.225 0.000 2.340 20 D HA 0.203 4.845 4.640 0.002 0.000 0.220 20 D C -0.618 175.518 176.300 -0.273 0.000 1.039 20 D CA 0.589 54.427 54.000 -0.271 0.000 0.866 20 D CB -0.175 40.419 40.800 -0.343 0.000 0.913 20 D HN 0.524 nan 8.370 nan 0.000 0.523 21 Y N 1.482 121.764 120.300 -0.030 0.000 2.335 21 Y HA 0.105 4.656 4.550 0.002 0.000 0.331 21 Y C 1.825 177.727 175.900 0.003 0.000 1.094 21 Y CA -0.609 57.488 58.100 -0.005 0.000 1.253 21 Y CB 0.837 39.306 38.460 0.014 0.000 1.203 21 Y HN -0.020 nan 8.280 nan 0.000 0.508 22 E N -0.049 120.241 120.200 0.151 0.000 2.216 22 E HA -0.166 4.185 4.350 0.002 0.000 0.192 22 E C 0.413 177.077 176.600 0.105 0.000 0.988 22 E CA 1.244 57.699 56.400 0.091 0.000 0.834 22 E CB 0.084 29.819 29.700 0.059 0.000 0.772 22 E HN 0.619 nan 8.360 nan 0.000 0.479 23 D N 1.414 121.890 120.400 0.127 0.000 2.269 23 D HA -0.034 4.607 4.640 0.002 0.000 0.208 23 D C -0.159 176.227 176.300 0.143 0.000 0.963 23 D CA 0.716 54.790 54.000 0.124 0.000 0.864 23 D CB -0.225 40.625 40.800 0.084 0.000 0.936 23 D HN 0.190 nan 8.370 nan 0.000 0.505 24 D N -0.163 120.345 120.400 0.180 0.000 2.362 24 D HA 0.185 4.826 4.640 0.002 0.000 0.242 24 D C -0.109 176.319 176.300 0.214 0.000 1.132 24 D CA -0.353 53.807 54.000 0.268 0.000 0.907 24 D CB 1.071 42.091 40.800 0.366 0.000 1.195 24 D HN -0.080 nan 8.370 nan 0.000 0.429 25 L N 2.497 123.906 121.223 0.310 0.000 2.276 25 L HA 0.329 4.670 4.340 0.002 0.000 0.286 25 L C -0.680 176.347 176.870 0.261 0.000 1.024 25 L CA -0.560 54.434 54.840 0.257 0.000 0.826 25 L CB 0.460 42.693 42.059 0.292 0.000 1.211 25 L HN 0.143 nan 8.230 nan 0.000 0.422 26 N N 4.473 123.222 118.700 0.081 0.000 2.445 26 N HA 0.692 5.433 4.740 0.002 0.000 0.264 26 N C -1.043 174.515 175.510 0.080 0.000 1.227 26 N CA 0.151 53.119 53.050 -0.137 0.000 0.963 26 N CB 0.790 39.197 38.487 -0.135 0.000 1.188 26 N HN 0.497 nan 8.380 nan 0.000 0.491 27 F N -2.958 117.083 119.950 0.151 0.000 2.769 27 F HA 0.434 4.961 4.527 0.001 0.000 0.313 27 F C -0.539 175.273 175.800 0.018 0.000 1.146 27 F CA -1.179 56.853 58.000 0.053 0.000 0.934 27 F CB 0.789 39.694 39.000 -0.158 0.000 1.283 27 F HN 0.092 nan 8.300 nan 0.000 0.443 28 E N 1.101 121.429 120.200 0.214 0.000 2.342 28 E HA 0.204 4.556 4.350 0.002 0.000 0.257 28 E C -0.646 176.065 176.600 0.185 0.000 1.150 28 E CA -0.858 55.634 56.400 0.153 0.000 0.926 28 E CB 1.288 31.026 29.700 0.062 0.000 1.074 28 E HN 0.693 nan 8.360 nan 0.000 0.449 29 K N 0.910 121.389 120.400 0.132 0.000 2.380 29 K HA -0.106 4.215 4.320 0.002 0.000 0.267 29 K C -0.345 176.242 176.600 -0.021 0.000 0.990 29 K CA 0.299 56.625 56.287 0.065 0.000 0.946 29 K CB 0.257 32.772 32.500 0.025 0.000 0.937 29 K HN 0.370 nan 8.250 nan 0.000 0.491 30 D N 0.784 121.142 120.400 -0.070 0.000 3.012 30 D HA -0.199 4.442 4.640 0.002 0.000 0.222 30 D C -0.552 175.669 176.300 -0.131 0.000 1.167 30 D CA 0.959 54.902 54.000 -0.096 0.000 0.854 30 D CB -0.619 40.136 40.800 -0.074 0.000 1.107 30 D HN 0.537 nan 8.370 nan 0.000 0.421 31 Q N 1.258 120.942 119.800 -0.193 0.000 2.261 31 Q HA 0.259 4.601 4.340 0.002 0.000 0.252 31 Q C -0.405 175.389 176.000 -0.343 0.000 0.915 31 Q CA 0.008 55.620 55.803 -0.318 0.000 0.915 31 Q CB 0.930 29.377 28.738 -0.486 0.000 1.204 31 Q HN 0.191 nan 8.270 nan 0.000 0.421 32 E N 4.600 124.636 120.200 -0.275 0.000 2.089 32 E HA 0.308 4.659 4.350 0.002 0.000 0.284 32 E C -0.936 175.546 176.600 -0.197 0.000 1.023 32 E CA -0.266 56.019 56.400 -0.191 0.000 0.819 32 E CB 0.418 30.056 29.700 -0.103 0.000 1.076 32 E HN 0.666 nan 8.360 nan 0.000 0.396 33 I N 4.584 125.029 120.570 -0.207 0.000 2.693 33 I HA 0.359 4.531 4.170 0.002 0.000 0.303 33 I C -0.104 175.968 176.117 -0.076 0.000 1.025 33 I CA -0.964 60.251 61.300 -0.141 0.000 1.086 33 I CB 1.989 39.788 38.000 -0.335 0.000 1.268 33 I HN 0.459 nan 8.210 nan 0.000 0.440 34 I N 5.120 125.666 120.570 -0.040 0.000 2.371 34 I HA 0.203 4.374 4.170 0.002 0.000 0.282 34 I C -0.452 175.580 176.117 -0.141 0.000 1.031 34 I CA -0.716 60.527 61.300 -0.094 0.000 1.180 34 I CB 1.248 39.221 38.000 -0.045 0.000 1.336 34 I HN 0.194 nan 8.210 nan 0.000 0.467 35 V N 5.610 125.301 119.914 -0.372 0.000 2.458 35 V HA -0.037 4.084 4.120 0.002 0.000 0.287 35 V C 1.485 177.324 176.094 -0.425 0.000 1.009 35 V CA 0.552 62.539 62.300 -0.521 0.000 1.091 35 V CB 0.587 31.581 31.823 -1.381 0.000 0.960 35 V HN 0.883 nan 8.190 nan 0.000 0.476 36 T N -0.038 114.454 114.554 -0.104 0.000 3.069 36 T HA 0.270 4.621 4.350 0.002 0.000 0.252 36 T C 0.447 175.156 174.700 0.016 0.000 1.053 36 T CA 0.361 62.449 62.100 -0.020 0.000 0.964 36 T CB 0.085 69.011 68.868 0.095 0.000 1.005 36 T HN 0.764 nan 8.240 nan 0.000 0.532 37 S N -0.433 115.290 115.700 0.040 0.000 2.611 37 S HA 0.575 5.046 4.470 0.002 0.000 0.270 37 S C -1.538 173.164 174.600 0.170 0.000 1.131 37 S CA -1.027 57.223 58.200 0.083 0.000 0.826 37 S CB 1.558 64.786 63.200 0.048 0.000 1.095 37 S HN 0.101 nan 8.310 nan 0.000 0.461 38 V N 2.363 122.396 119.914 0.199 0.000 2.378 38 V HA 0.425 4.546 4.120 0.002 0.000 0.288 38 V C 0.543 176.743 176.094 0.178 0.000 1.016 38 V CA -0.502 61.974 62.300 0.294 0.000 0.840 38 V CB 1.365 33.380 31.823 0.321 0.000 0.994 38 V HN 0.964 nan 8.190 nan 0.000 0.431 39 E N 2.961 123.267 120.200 0.176 0.000 2.051 39 E HA 0.024 4.375 4.350 0.002 0.000 0.189 39 E C 0.285 176.926 176.600 0.068 0.000 0.979 39 E CA 1.255 57.715 56.400 0.101 0.000 0.803 39 E CB 0.344 30.107 29.700 0.105 0.000 0.761 39 E HN 1.025 nan 8.360 nan 0.000 0.451 40 D N -2.605 117.851 120.400 0.092 0.000 3.145 40 D HA 0.277 4.918 4.640 0.002 0.000 0.345 40 D C 0.547 176.886 176.300 0.065 0.000 1.391 40 D CA 0.069 54.112 54.000 0.071 0.000 0.930 40 D CB -0.200 40.633 40.800 0.055 0.000 1.451 40 D HN -0.099 nan 8.370 nan 0.000 0.555 41 A N -0.659 122.194 122.820 0.055 0.000 1.969 41 A HA -0.046 4.276 4.320 0.002 0.000 0.218 41 A C 1.516 179.079 177.584 -0.036 0.000 1.169 41 A CA 1.464 53.511 52.037 0.017 0.000 0.635 41 A CB -0.597 18.416 19.000 0.021 0.000 0.810 41 A HN 0.527 nan 8.150 nan 0.000 0.445 42 E N -3.083 117.126 120.200 0.016 0.000 2.511 42 E HA 0.099 4.450 4.350 0.002 0.000 0.209 42 E C -1.081 175.288 176.600 -0.384 0.000 0.986 42 E CA -0.328 55.992 56.400 -0.134 0.000 0.974 42 E CB 0.405 30.081 29.700 -0.041 0.000 1.030 42 E HN 0.695 nan 8.360 nan 0.000 0.490 43 W N -0.274 120.840 121.300 -0.309 0.000 3.022 43 W HA 0.414 5.075 4.660 0.002 0.000 0.335 43 W C -0.643 175.639 176.519 -0.394 0.000 1.133 43 W CA -0.729 56.398 57.345 -0.362 0.000 1.219 43 W CB 0.780 30.125 29.460 -0.193 0.000 1.409 43 W HN -0.152 nan 8.180 nan 0.000 0.507 44 Y N 1.168 121.328 120.300 -0.233 0.000 2.567 44 Y HA 0.586 5.137 4.550 0.001 0.000 0.333 44 Y C -0.631 175.177 175.900 -0.153 0.000 1.106 44 Y CA -2.306 55.615 58.100 -0.298 0.000 1.157 44 Y CB 1.254 39.316 38.460 -0.663 0.000 1.277 44 Y HN 0.268 nan 8.280 nan 0.000 0.490 45 F N 1.176 121.178 119.950 0.087 0.000 2.460 45 F HA 0.744 5.273 4.527 0.003 0.000 0.341 45 F C -0.020 175.873 175.800 0.154 0.000 1.130 45 F CA -0.203 57.883 58.000 0.142 0.000 0.962 45 F CB 0.726 39.785 39.000 0.097 0.000 1.171 45 F HN 0.526 nan 8.300 nan 0.000 0.436 46 G N 4.230 113.088 108.800 0.097 0.000 3.058 46 G HA2 0.650 4.611 3.960 0.002 0.000 0.282 46 G HA3 0.650 4.611 3.960 0.002 0.000 0.282 46 G C -1.779 173.103 174.900 -0.029 0.000 1.248 46 G CA -0.808 44.369 45.100 0.127 0.000 0.822 46 G HN 0.661 nan 8.290 nan 0.000 0.579 47 E N -1.715 118.502 120.200 0.028 0.000 2.380 47 E HA 0.570 4.921 4.350 0.002 0.000 0.281 47 E C -1.840 174.800 176.600 0.067 0.000 0.999 47 E CA -1.037 55.349 56.400 -0.024 0.000 0.800 47 E CB 1.849 31.536 29.700 -0.021 0.000 1.228 47 E HN 0.881 nan 8.360 nan 0.000 0.436 48 Y N -0.961 119.307 120.300 -0.053 0.000 2.644 48 Y HA 0.455 5.006 4.550 0.002 0.000 0.338 48 Y C -0.936 174.951 175.900 -0.021 0.000 1.119 48 Y CA -1.368 56.703 58.100 -0.047 0.000 1.060 48 Y CB 1.473 39.890 38.460 -0.071 0.000 1.294 48 Y HN 0.593 nan 8.280 nan 0.000 0.472 49 Q N 2.954 122.838 119.800 0.140 0.000 2.337 49 Q HA 0.186 4.527 4.340 0.002 0.000 0.255 49 Q C -0.766 175.362 176.000 0.214 0.000 0.997 49 Q CA -0.692 55.156 55.803 0.075 0.000 0.925 49 Q CB 0.623 29.399 28.738 0.063 0.000 1.212 49 Q HN 0.831 nan 8.270 nan 0.000 0.436 50 D N 1.507 121.975 120.400 0.114 0.000 2.346 50 D HA -0.020 4.621 4.640 0.002 0.000 0.249 50 D C 0.309 176.694 176.300 0.141 0.000 1.308 50 D CA -0.185 53.957 54.000 0.236 0.000 0.987 50 D CB 0.482 41.358 40.800 0.127 0.000 1.114 50 D HN 0.347 nan 8.370 nan 0.000 0.529 51 S N -0.949 114.824 115.700 0.122 0.000 2.481 51 S HA -0.058 4.413 4.470 0.002 0.000 0.231 51 S C 1.131 175.760 174.600 0.047 0.000 0.996 51 S CA 0.173 58.416 58.200 0.072 0.000 0.942 51 S CB -0.374 62.863 63.200 0.061 0.000 0.768 51 S HN 0.432 nan 8.310 nan 0.000 0.520 52 N N 1.034 119.760 118.700 0.043 0.000 2.398 52 N HA 0.121 4.862 4.740 0.002 0.000 0.188 52 N C 0.935 176.456 175.510 0.019 0.000 1.122 52 N CA 0.593 53.658 53.050 0.025 0.000 0.866 52 N CB 0.303 38.801 38.487 0.019 0.000 0.970 52 N HN 0.462 nan 8.380 nan 0.000 0.462 53 G N 1.530 110.344 108.800 0.024 0.000 2.326 53 G HA2 -0.189 3.772 3.960 0.002 0.000 0.286 53 G HA3 -0.189 3.772 3.960 0.002 0.000 0.286 53 G C -1.151 173.750 174.900 0.002 0.000 1.096 53 G CA -0.225 44.885 45.100 0.016 0.000 1.003 53 G HN 0.192 nan 8.290 nan 0.000 0.503 54 D N -0.578 119.815 120.400 -0.011 0.000 2.629 54 D HA 0.423 5.064 4.640 0.002 0.000 0.250 54 D C 0.223 176.479 176.300 -0.073 0.000 1.126 54 D CA -0.424 53.556 54.000 -0.034 0.000 0.852 54 D CB 2.090 42.868 40.800 -0.036 0.000 1.335 54 D HN 0.073 nan 8.370 nan 0.000 0.518 55 V N 3.863 123.736 119.914 -0.068 0.000 2.352 55 V HA 0.175 4.296 4.120 0.002 0.000 0.253 55 V C 0.605 176.617 176.094 -0.138 0.000 1.083 55 V CA -0.368 61.871 62.300 -0.101 0.000 0.993 55 V CB -0.741 31.052 31.823 -0.049 0.000 1.111 55 V HN 0.336 nan 8.190 nan 0.000 0.490 56 I N 2.896 123.308 120.570 -0.262 0.000 2.428 56 I HA 0.825 4.996 4.170 0.002 0.000 0.296 56 I C 0.079 176.031 176.117 -0.274 0.000 0.985 56 I CA -0.412 60.736 61.300 -0.253 0.000 1.260 56 I CB 1.437 39.262 38.000 -0.291 0.000 1.389 56 I HN 0.673 nan 8.210 nan 0.000 0.484 57 E N 3.651 123.747 120.200 -0.174 0.000 2.393 57 E HA 0.899 5.250 4.350 0.002 0.000 0.273 57 E C -0.582 175.840 176.600 -0.297 0.000 0.918 57 E CA -1.292 54.963 56.400 -0.242 0.000 0.773 57 E CB 2.528 32.140 29.700 -0.145 0.000 1.275 57 E HN 1.058 nan 8.360 nan 0.000 0.451 58 G N 0.642 109.060 108.800 -0.636 0.000 2.320 58 G HA2 0.296 4.257 3.960 0.002 0.000 0.297 58 G HA3 0.296 4.257 3.960 0.002 0.000 0.297 58 G C -1.162 173.631 174.900 -0.179 0.000 1.344 58 G CA -0.636 44.233 45.100 -0.384 0.000 0.851 58 G HN 0.768 nan 8.290 nan 0.000 0.567 59 I N -1.117 119.554 120.570 0.168 0.000 2.499 59 I HA 0.908 5.079 4.170 0.002 0.000 0.296 59 I C -0.319 176.206 176.117 0.680 0.000 0.992 59 I CA -0.894 60.632 61.300 0.377 0.000 1.297 59 I CB 1.247 39.421 38.000 0.289 0.000 1.410 59 I HN 0.663 nan 8.210 nan 0.000 0.507 60 F N 3.052 123.268 119.950 0.445 0.000 2.645 60 F HA 0.827 5.356 4.527 0.004 0.000 0.310 60 F C -3.141 172.409 175.800 -0.416 0.000 1.102 60 F CA -2.857 55.142 58.000 -0.002 0.000 0.952 60 F CB 0.861 39.945 39.000 0.139 0.000 1.326 60 F HN 0.193 nan 8.300 nan 0.000 0.456 61 P HA 0.273 nan 4.420 nan 0.000 0.274 61 P C -0.320 176.737 177.300 -0.405 0.000 1.231 61 P CA -0.428 62.011 63.100 -1.102 0.000 0.790 61 P CB 1.263 32.297 31.700 -1.110 0.000 0.951 62 K N 0.646 120.774 120.400 -0.453 0.000 2.103 62 K HA -0.057 4.264 4.320 0.002 0.000 0.204 62 K C 1.817 178.437 176.600 0.034 0.000 1.052 62 K CA 1.642 57.757 56.287 -0.287 0.000 0.945 62 K CB -0.395 31.804 32.500 -0.502 0.000 0.722 62 K HN 0.496 nan 8.250 nan 0.000 0.443 63 S N 0.567 116.279 115.700 0.019 0.000 2.474 63 S HA -0.068 4.403 4.470 0.002 0.000 0.235 63 S C 1.571 176.273 174.600 0.170 0.000 0.997 63 S CA 0.637 58.879 58.200 0.071 0.000 0.949 63 S CB -0.393 62.794 63.200 -0.022 0.000 0.766 63 S HN 0.111 nan 8.310 nan 0.000 0.517 64 F N 2.304 122.310 119.950 0.094 0.000 2.558 64 F HA 0.252 4.780 4.527 0.001 0.000 0.298 64 F C 1.198 177.200 175.800 0.336 0.000 1.119 64 F CA -0.086 58.087 58.000 0.289 0.000 1.451 64 F CB -0.071 39.089 39.000 0.268 0.000 1.091 64 F HN 0.195 nan 8.300 nan 0.000 0.563 65 V N -3.069 117.092 119.914 0.412 0.000 3.126 65 V HA 0.965 5.086 4.120 0.002 0.000 0.314 65 V C -0.462 175.759 176.094 0.211 0.000 1.138 65 V CA -1.181 61.281 62.300 0.271 0.000 1.034 65 V CB 1.216 33.227 31.823 0.314 0.000 1.075 65 V HN -0.084 nan 8.190 nan 0.000 0.442 66 A N 1.048 123.951 122.820 0.138 0.000 2.387 66 A HA 0.967 5.288 4.320 0.002 0.000 0.303 66 A C -0.513 177.140 177.584 0.115 0.000 1.145 66 A CA -0.682 51.420 52.037 0.108 0.000 0.801 66 A CB 1.816 20.843 19.000 0.045 0.000 1.342 66 A HN 1.330 nan 8.150 nan 0.000 0.440 67 V N 0.000 119.962 119.914 0.080 0.000 2.409 67 V HA 0.000 4.121 4.120 0.002 0.000 0.244 67 V CA 0.000 62.333 62.300 0.055 0.000 1.235 67 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 67 V HN 0.000 nan 8.190 nan 0.000 0.556