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 3l73_1_J DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE E 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.595 177.584 0.018 0.000 1.274 4 A CA 0.000 52.046 52.037 0.015 0.000 0.836 4 A CB 0.000 19.009 19.000 0.015 0.000 0.831 5 L N 2.251 123.486 121.223 0.021 0.000 2.056 5 L HA -0.159 4.181 4.340 0.000 0.000 0.207 5 L C 2.342 179.232 176.870 0.034 0.000 1.078 5 L CA 1.434 56.285 54.840 0.018 0.000 0.749 5 L CB -0.448 41.624 42.059 0.022 0.000 0.901 5 L HN 0.830 nan 8.230 nan 0.000 0.433 6 L N -0.377 120.882 121.223 0.060 0.000 2.013 6 L HA -0.259 4.081 4.340 0.000 0.000 0.212 6 L C 2.905 179.844 176.870 0.115 0.000 1.073 6 L CA 1.581 56.483 54.840 0.105 0.000 0.753 6 L CB -0.577 41.538 42.059 0.093 0.000 0.890 6 L HN 0.267 nan 8.230 nan 0.000 0.432 7 R N -0.521 120.022 120.500 0.072 0.000 2.066 7 R HA -0.152 4.188 4.340 0.000 0.000 0.232 7 R C 2.368 178.723 176.300 0.091 0.000 1.131 7 R CA 1.253 57.401 56.100 0.079 0.000 0.955 7 R CB -0.282 30.038 30.300 0.033 0.000 0.851 7 R HN 0.464 nan 8.270 nan 0.000 0.432 8 Q N 0.138 119.958 119.800 0.034 0.000 2.030 8 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 8 Q C 2.268 178.227 176.000 -0.068 0.000 0.986 8 Q CA 1.774 57.573 55.803 -0.006 0.000 0.843 8 Q CB -0.250 28.476 28.738 -0.021 0.000 0.904 8 Q HN 0.368 nan 8.270 nan 0.000 0.420 9 A N 0.571 123.326 122.820 -0.109 0.000 1.865 9 A HA -0.262 4.058 4.320 0.000 0.000 0.217 9 A C 1.943 179.223 177.584 -0.506 0.000 1.191 9 A CA 1.741 53.563 52.037 -0.358 0.000 0.623 9 A CB -1.196 17.639 19.000 -0.275 0.000 0.826 9 A HN 0.548 nan 8.150 nan 0.000 0.444 10 Y N 1.180 121.346 120.300 -0.224 0.000 2.081 10 Y HA -0.265 4.285 4.550 0.000 0.000 0.280 10 Y C 2.802 178.664 175.900 -0.063 0.000 1.163 10 Y CA 2.229 60.313 58.100 -0.026 0.000 1.135 10 Y CB -0.528 37.995 38.460 0.105 0.000 0.970 10 Y HN 0.298 nan 8.280 nan 0.000 0.498 11 S N 0.289 116.058 115.700 0.115 0.000 2.353 11 S HA -0.248 4.222 4.470 0.000 0.000 0.222 11 S C 2.218 176.749 174.600 -0.116 0.000 1.035 11 S CA 1.421 59.638 58.200 0.028 0.000 1.025 11 S CB -0.948 62.312 63.200 0.100 0.000 0.902 11 S HN 0.671 nan 8.310 nan 0.000 0.440 12 A N 0.653 123.390 122.820 -0.138 0.000 1.897 12 A HA 0.122 4.442 4.320 0.000 0.000 0.215 12 A C 2.057 179.522 177.584 -0.200 0.000 1.181 12 A CA 1.050 52.999 52.037 -0.147 0.000 0.620 12 A CB -0.429 18.491 19.000 -0.132 0.000 0.821 12 A HN 0.443 nan 8.150 nan 0.000 0.443 13 L N -2.772 118.236 121.223 -0.359 0.000 2.356 13 L HA 0.184 4.524 4.340 0.000 0.000 0.193 13 L C 2.172 178.947 176.870 -0.159 0.000 1.087 13 L CA 0.543 55.151 54.840 -0.386 0.000 0.817 13 L CB -0.588 41.044 42.059 -0.711 0.000 1.035 13 L HN 0.372 nan 8.230 nan 0.000 0.482 14 F N -0.121 119.787 119.950 -0.071 0.000 2.710 14 F HA 0.088 4.615 4.527 0.000 0.000 0.298 14 F C 2.613 178.307 175.800 -0.177 0.000 1.137 14 F CA -0.115 57.916 58.000 0.052 0.000 1.444 14 F CB -0.088 38.971 39.000 0.098 0.000 1.111 14 F HN -0.026 nan 8.300 nan 0.000 0.580 15 R N 1.293 121.610 120.500 -0.304 0.000 2.060 15 R HA 0.031 4.372 4.340 0.000 0.000 0.225 15 R C 0.635 176.873 176.300 -0.104 0.000 1.155 15 R CA 0.761 56.640 56.100 -0.367 0.000 0.930 15 R CB -0.015 30.032 30.300 -0.423 0.000 0.829 15 R HN 0.018 nan 8.270 nan 0.000 0.433 16 R N 0.739 121.205 120.500 -0.055 0.000 2.351 16 R HA 0.042 4.382 4.340 0.000 0.000 0.318 16 R C 0.822 177.148 176.300 0.043 0.000 1.055 16 R CA 0.074 56.170 56.100 -0.007 0.000 0.968 16 R CB 1.032 31.329 30.300 -0.006 0.000 0.974 16 R HN 0.292 nan 8.270 nan 0.000 0.439 17 T N 0.464 115.031 114.554 0.022 0.000 2.822 17 T HA -0.232 4.118 4.350 0.000 0.000 0.270 17 T C 1.878 176.631 174.700 0.088 0.000 1.064 17 T CA 1.943 64.063 62.100 0.033 0.000 1.131 17 T CB -0.079 68.772 68.868 -0.029 0.000 0.858 17 T HN 0.721 nan 8.240 nan 0.000 0.483 18 S N 1.778 117.514 115.700 0.061 0.000 2.371 18 S HA -0.133 4.337 4.470 0.000 0.000 0.224 18 S C 2.300 176.947 174.600 0.078 0.000 1.029 18 S CA 1.440 59.675 58.200 0.059 0.000 0.978 18 S CB -1.040 62.178 63.200 0.031 0.000 0.833 18 S HN 0.683 nan 8.310 nan 0.000 0.466 19 T N -1.180 113.419 114.554 0.075 0.000 2.951 19 T HA 0.081 4.431 4.350 0.000 0.000 0.268 19 T C 1.431 176.194 174.700 0.106 0.000 1.073 19 T CA 0.657 62.791 62.100 0.057 0.000 1.134 19 T CB -0.746 68.128 68.868 0.010 0.000 0.884 19 T HN 0.334 nan 8.240 nan 0.000 0.479 20 F N 2.751 122.720 119.950 0.032 0.000 2.113 20 F HA 0.181 4.708 4.527 0.000 0.000 0.297 20 F C 2.622 178.455 175.800 0.055 0.000 1.103 20 F CA 0.867 58.920 58.000 0.088 0.000 1.248 20 F CB -0.797 38.246 39.000 0.072 0.000 0.999 20 F HN 0.236 nan 8.300 nan 0.000 0.475 21 A N 0.238 123.250 122.820 0.319 0.000 1.902 21 A HA -0.184 4.136 4.320 0.000 0.000 0.217 21 A C 2.137 179.757 177.584 0.060 0.000 1.181 21 A CA 1.756 53.905 52.037 0.187 0.000 0.623 21 A CB -1.311 17.773 19.000 0.139 0.000 0.818 21 A HN 0.474 nan 8.150 nan 0.000 0.443 22 L N -0.306 120.944 121.223 0.046 0.000 2.042 22 L HA -0.153 4.187 4.340 0.000 0.000 0.210 22 L C 2.612 179.469 176.870 -0.023 0.000 1.076 22 L CA 2.544 57.391 54.840 0.011 0.000 0.749 22 L CB -0.650 41.414 42.059 0.009 0.000 0.893 22 L HN 0.401 nan 8.230 nan 0.000 0.432 23 T N -1.649 112.870 114.554 -0.059 0.000 2.777 23 T HA -0.151 4.199 4.350 0.000 0.000 0.266 23 T C 1.934 176.562 174.700 -0.119 0.000 1.040 23 T CA 1.490 63.531 62.100 -0.098 0.000 1.141 23 T CB -0.254 68.531 68.868 -0.138 0.000 0.868 23 T HN 0.158 nan 8.240 nan 0.000 0.444 24 V N 1.152 120.967 119.914 -0.164 0.000 2.295 24 V HA -0.146 3.974 4.120 0.000 0.000 0.246 24 V C 2.633 178.696 176.094 -0.052 0.000 1.049 24 V CA 1.319 63.541 62.300 -0.130 0.000 1.024 24 V CB -0.673 31.098 31.823 -0.086 0.000 0.648 24 V HN 0.303 nan 8.190 nan 0.000 0.447 25 V N -0.367 119.534 119.914 -0.022 0.000 2.237 25 V HA -0.234 3.886 4.120 0.000 0.000 0.245 25 V C 2.353 178.451 176.094 0.006 0.000 1.046 25 V CA 2.212 64.512 62.300 0.001 0.000 1.007 25 V CB -0.584 31.245 31.823 0.010 0.000 0.638 25 V HN 0.511 nan 8.190 nan 0.000 0.445 26 L N 1.073 122.295 121.223 -0.001 0.000 2.201 26 L HA 0.035 4.375 4.340 0.000 0.000 0.212 26 L C 2.197 179.078 176.870 0.018 0.000 1.105 26 L CA 2.142 56.987 54.840 0.008 0.000 0.775 26 L CB -1.089 40.969 42.059 -0.001 0.000 0.913 26 L HN 0.273 nan 8.230 nan 0.000 0.440 27 G N -1.242 107.560 108.800 0.002 0.000 2.403 27 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 27 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 27 G C 1.586 176.523 174.900 0.062 0.000 1.154 27 G CA 0.627 45.736 45.100 0.016 0.000 0.784 27 G HN 0.572 nan 8.290 nan 0.000 0.538 28 A N 0.392 123.236 122.820 0.041 0.000 1.858 28 A HA 0.054 4.374 4.320 0.000 0.000 0.216 28 A C 2.596 180.264 177.584 0.140 0.000 1.190 28 A CA 1.827 53.918 52.037 0.090 0.000 0.617 28 A CB -0.897 18.128 19.000 0.043 0.000 0.827 28 A HN 0.235 nan 8.150 nan 0.000 0.443 29 V N 0.322 120.287 119.914 0.085 0.000 2.250 29 V HA -0.339 3.781 4.120 0.000 0.000 0.250 29 V C 2.633 178.778 176.094 0.084 0.000 1.060 29 V CA 2.351 64.695 62.300 0.074 0.000 1.030 29 V CB -0.850 31.001 31.823 0.046 0.000 0.643 29 V HN 0.586 nan 8.190 nan 0.000 0.445 30 L N -1.462 119.814 121.223 0.090 0.000 2.046 30 L HA -0.191 4.149 4.340 0.000 0.000 0.208 30 L C 2.376 179.318 176.870 0.120 0.000 1.077 30 L CA 1.886 56.778 54.840 0.087 0.000 0.747 30 L CB -0.688 41.420 42.059 0.081 0.000 0.896 30 L HN 0.381 nan 8.230 nan 0.000 0.432 31 F N 0.997 120.965 119.950 0.031 0.000 2.126 31 F HA -0.245 4.282 4.527 0.000 0.000 0.299 31 F C 2.510 178.366 175.800 0.094 0.000 1.096 31 F CA 1.918 59.946 58.000 0.048 0.000 1.255 31 F CB -0.184 38.816 39.000 0.001 0.000 0.997 31 F HN 0.094 nan 8.300 nan 0.000 0.479 32 E N 0.261 120.496 120.200 0.059 0.000 2.007 32 E HA -0.294 4.056 4.350 0.000 0.000 0.194 32 E C 2.558 179.133 176.600 -0.042 0.000 0.999 32 E CA 1.325 57.721 56.400 -0.006 0.000 0.811 32 E CB -0.370 29.379 29.700 0.081 0.000 0.762 32 E HN 0.357 nan 8.360 nan 0.000 0.450 33 R N 0.019 120.514 120.500 -0.008 0.000 2.136 33 R HA -0.274 4.066 4.340 0.000 0.000 0.242 33 R C 2.250 178.522 176.300 -0.047 0.000 1.131 33 R CA 1.964 58.056 56.100 -0.015 0.000 0.937 33 R CB -0.452 29.850 30.300 0.003 0.000 0.863 33 R HN 0.261 nan 8.270 nan 0.000 0.435 34 A N 0.190 122.972 122.820 -0.063 0.000 1.845 34 A HA -0.201 4.120 4.320 0.000 0.000 0.215 34 A C 2.054 179.556 177.584 -0.137 0.000 1.195 34 A CA 1.440 53.429 52.037 -0.079 0.000 0.616 34 A CB -0.942 18.030 19.000 -0.047 0.000 0.832 34 A HN 0.537 nan 8.150 nan 0.000 0.443 35 F N 1.369 121.059 119.950 -0.433 0.000 2.120 35 F HA -0.240 4.287 4.527 0.000 0.000 0.300 35 F C 1.894 177.546 175.800 -0.246 0.000 1.095 35 F CA 2.215 59.932 58.000 -0.473 0.000 1.249 35 F CB -0.190 38.232 39.000 -0.963 0.000 0.995 35 F HN 0.271 nan 8.300 nan 0.000 0.480 36 D N -0.072 120.227 120.400 -0.169 0.000 2.084 36 D HA -0.204 4.436 4.640 0.000 0.000 0.194 36 D C 2.256 178.439 176.300 -0.196 0.000 0.990 36 D CA 1.550 55.446 54.000 -0.175 0.000 0.826 36 D CB -0.678 40.096 40.800 -0.045 0.000 0.971 36 D HN 0.446 nan 8.370 nan 0.000 0.453 37 Q N 0.192 119.913 119.800 -0.132 0.000 2.096 37 Q HA -0.148 4.192 4.340 0.000 0.000 0.208 37 Q C 2.260 178.187 176.000 -0.121 0.000 0.993 37 Q CA 1.664 57.410 55.803 -0.095 0.000 0.862 37 Q CB -0.405 28.295 28.738 -0.064 0.000 0.915 37 Q HN 0.306 nan 8.270 nan 0.000 0.416 38 G N 0.370 109.063 108.800 -0.179 0.000 2.433 38 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 38 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 38 G C 1.466 176.240 174.900 -0.211 0.000 1.186 38 G CA 0.968 45.960 45.100 -0.180 0.000 0.779 38 G HN 0.451 nan 8.290 nan 0.000 0.543 39 A N 1.173 123.766 122.820 -0.378 0.000 1.865 39 A HA -0.120 4.200 4.320 0.000 0.000 0.217 39 A C 2.095 179.615 177.584 -0.107 0.000 1.191 39 A CA 2.108 53.950 52.037 -0.325 0.000 0.623 39 A CB -0.674 18.000 19.000 -0.545 0.000 0.826 39 A HN 0.347 nan 8.150 nan 0.000 0.444 40 D N -0.069 120.272 120.400 -0.098 0.000 2.133 40 D HA -0.148 4.492 4.640 0.000 0.000 0.195 40 D C 2.267 178.618 176.300 0.086 0.000 0.997 40 D CA 1.575 55.584 54.000 0.016 0.000 0.840 40 D CB -0.256 40.540 40.800 -0.007 0.000 0.947 40 D HN 0.458 nan 8.370 nan 0.000 0.452 41 A N 1.202 124.038 122.820 0.026 0.000 1.883 41 A HA -0.167 4.153 4.320 0.000 0.000 0.217 41 A C 2.358 179.989 177.584 0.078 0.000 1.186 41 A CA 1.014 53.078 52.037 0.045 0.000 0.624 41 A CB -0.760 18.237 19.000 -0.006 0.000 0.822 41 A HN 0.182 nan 8.150 nan 0.000 0.444 42 I N -2.088 118.513 120.570 0.051 0.000 2.286 42 I HA -0.227 3.943 4.170 0.000 0.000 0.248 42 I C 2.346 178.550 176.117 0.146 0.000 1.115 42 I CA 1.477 62.822 61.300 0.076 0.000 1.392 42 I CB -0.341 37.683 38.000 0.039 0.000 1.065 42 I HN 0.412 nan 8.210 nan 0.000 0.418 43 F N 1.883 121.845 119.950 0.021 0.000 2.113 43 F HA -0.180 4.347 4.527 0.000 0.000 0.297 43 F C 2.484 178.322 175.800 0.063 0.000 1.103 43 F CA 1.698 59.717 58.000 0.031 0.000 1.248 43 F CB -0.199 38.805 39.000 0.006 0.000 0.999 43 F HN 0.023 nan 8.300 nan 0.000 0.475 44 E N -1.237 119.052 120.200 0.150 0.000 2.106 44 E HA -0.264 4.086 4.350 0.000 0.000 0.192 44 E C 2.215 178.859 176.600 0.073 0.000 0.984 44 E CA 1.139 57.609 56.400 0.117 0.000 0.806 44 E CB -0.652 29.183 29.700 0.225 0.000 0.750 44 E HN 0.571 nan 8.360 nan 0.000 0.458 45 H N 1.464 120.530 119.070 -0.006 0.000 2.321 45 H HA -0.074 4.482 4.556 0.000 0.000 0.300 45 H C 2.117 177.406 175.328 -0.065 0.000 1.087 45 H CA 1.149 57.178 56.048 -0.032 0.000 1.319 45 H CB -0.104 29.642 29.762 -0.026 0.000 1.379 45 H HN 0.121 nan 8.280 nan 0.000 0.501 46 L N 0.745 121.921 121.223 -0.077 0.000 2.447 46 L HA -0.128 4.212 4.340 0.000 0.000 0.225 46 L C 0.723 177.442 176.870 -0.251 0.000 1.148 46 L CA 0.786 55.526 54.840 -0.166 0.000 0.808 46 L CB -0.128 41.862 42.059 -0.114 0.000 0.928 46 L HN 0.281 nan 8.230 nan 0.000 0.448 47 N N -0.387 118.160 118.700 -0.255 0.000 2.553 47 N HA 0.078 4.818 4.740 0.000 0.000 0.298 47 N C -0.437 175.076 175.510 0.006 0.000 1.596 47 N CA -0.091 52.841 53.050 -0.197 0.000 0.910 47 N CB 0.581 38.849 38.487 -0.365 0.000 1.336 47 N HN 0.106 nan 8.380 nan 0.000 0.497 48 E N 0.091 120.260 120.200 -0.052 0.000 2.452 48 E HA 0.047 4.397 4.350 0.000 0.000 0.261 48 E C 1.177 177.824 176.600 0.078 0.000 0.987 48 E CA 0.532 56.904 56.400 -0.046 0.000 0.926 48 E CB 0.524 30.108 29.700 -0.193 0.000 0.934 48 E HN 0.571 nan 8.360 nan 0.000 0.452 49 G N 3.647 112.593 108.800 0.244 0.000 2.175 49 G HA2 -0.385 3.575 3.960 0.000 0.000 0.265 49 G HA3 -0.385 3.575 3.960 0.000 0.000 0.265 49 G C 0.941 175.965 174.900 0.207 0.000 0.979 49 G CA 1.111 46.354 45.100 0.238 0.000 0.663 49 G HN 0.529 nan 8.290 nan 0.000 0.533 50 K N -0.921 119.596 120.400 0.196 0.000 2.313 50 K HA 0.369 4.689 4.320 0.000 0.000 0.197 50 K C 1.263 177.844 176.600 -0.031 0.000 1.061 50 K CA 0.029 56.341 56.287 0.041 0.000 0.980 50 K CB 0.279 32.780 32.500 0.002 0.000 0.888 50 K HN 0.399 nan 8.250 nan 0.000 0.502 51 L N 0.786 121.870 121.223 -0.232 0.000 2.439 51 L HA 0.101 4.441 4.340 0.000 0.000 0.261 51 L C 1.254 178.038 176.870 -0.143 0.000 1.153 51 L CA -0.558 54.136 54.840 -0.244 0.000 0.808 51 L CB 0.495 42.296 42.059 -0.430 0.000 1.126 51 L HN 0.301 nan 8.230 nan 0.000 0.460 52 W N 2.261 123.469 121.300 -0.154 0.000 2.350 52 W HA -0.205 4.455 4.660 0.000 0.000 0.289 52 W C 2.006 178.479 176.519 -0.077 0.000 1.215 52 W CA 1.458 58.748 57.345 -0.091 0.000 1.236 52 W CB 0.166 29.586 29.460 -0.067 0.000 1.130 52 W HN 0.772 nan 8.180 nan 0.000 0.541 53 K N -0.044 120.310 120.400 -0.077 0.000 2.044 53 K HA -0.275 4.045 4.320 0.000 0.000 0.210 53 K C 1.792 178.352 176.600 -0.067 0.000 1.049 53 K CA 2.386 58.626 56.287 -0.078 0.000 0.927 53 K CB -0.678 31.818 32.500 -0.008 0.000 0.713 53 K HN 0.346 nan 8.250 nan 0.000 0.443 54 H N -0.026 118.975 119.070 -0.115 0.000 2.307 54 H HA -0.050 4.506 4.556 0.000 0.000 0.303 54 H C 2.269 177.421 175.328 -0.294 0.000 1.073 54 H CA 1.379 57.358 56.048 -0.115 0.000 1.338 54 H CB -0.174 29.556 29.762 -0.053 0.000 1.389 54 H HN 0.359 nan 8.280 nan 0.000 0.503 55 I N 0.005 120.419 120.570 -0.259 0.000 3.251 55 I HA -0.043 4.127 4.170 0.000 0.000 0.277 55 I C 2.217 177.854 176.117 -0.801 0.000 1.268 55 I CA 0.706 61.719 61.300 -0.479 0.000 1.449 55 I CB -0.144 37.763 38.000 -0.156 0.000 1.083 55 I HN 0.057 nan 8.210 nan 0.000 0.464 56 K N 2.304 122.097 120.400 -1.012 0.000 2.144 56 K HA -0.315 4.006 4.320 0.000 0.000 0.209 56 K C 2.161 178.448 176.600 -0.523 0.000 1.047 56 K CA 2.646 58.238 56.287 -1.158 0.000 0.927 56 K CB -0.526 31.317 32.500 -1.096 0.000 0.716 56 K HN 0.764 nan 8.250 nan 0.000 0.454 57 H N -0.204 118.717 119.070 -0.247 0.000 2.457 57 H HA -0.052 4.504 4.556 0.000 0.000 0.297 57 H C 1.414 176.622 175.328 -0.200 0.000 1.092 57 H CA 1.611 57.561 56.048 -0.163 0.000 1.309 57 H CB -0.328 29.357 29.762 -0.130 0.000 1.382 57 H HN 0.267 nan 8.280 nan 0.000 0.535 58 K N -0.063 120.162 120.400 -0.292 0.000 2.147 58 K HA -0.127 4.193 4.320 0.000 0.000 0.205 58 K C 0.667 176.883 176.600 -0.640 0.000 1.049 58 K CA 1.674 57.660 56.287 -0.501 0.000 0.936 58 K CB -0.043 31.872 32.500 -0.975 0.000 0.722 58 K HN 0.499 nan 8.250 nan 0.000 0.446 59 Y N -0.140 120.135 120.300 -0.042 0.000 2.453 59 Y HA 0.221 4.771 4.550 0.000 0.000 0.247 59 Y C 0.241 176.168 175.900 0.045 0.000 1.124 59 Y CA -0.690 57.427 58.100 0.029 0.000 1.243 59 Y CB 0.164 38.679 38.460 0.091 0.000 1.213 59 Y HN -0.152 nan 8.280 nan 0.000 0.523 60 E N 2.010 122.294 120.200 0.140 0.000 1.775 60 E HA 0.433 4.783 4.350 0.000 0.000 0.266 60 E C 0.853 177.498 176.600 0.074 0.000 1.191 60 E CA 0.553 57.021 56.400 0.113 0.000 1.048 60 E CB -0.548 29.189 29.700 0.062 0.000 1.081 60 E HN 0.372 nan 8.360 nan 0.000 0.434 61 A N 2.889 125.757 122.820 0.080 0.000 3.021 61 A HA -0.224 4.096 4.320 0.000 0.000 0.257 61 A C 1.243 178.846 177.584 0.031 0.000 1.277 61 A CA 1.284 53.353 52.037 0.052 0.000 1.012 61 A CB -1.978 17.047 19.000 0.043 0.000 1.147 61 A HN 0.387 nan 8.150 nan 0.000 0.861 62 S N -0.828 114.886 115.700 0.024 0.000 2.664 62 S HA 0.380 4.850 4.470 0.000 0.000 0.245 62 S C -0.010 174.588 174.600 -0.005 0.000 1.019 62 S CA 0.458 58.656 58.200 -0.004 0.000 0.996 62 S CB 0.283 63.464 63.200 -0.031 0.000 0.878 62 S HN 0.730 nan 8.310 nan 0.000 0.493 63 E N 1.640 121.856 120.200 0.026 0.000 2.356 63 E HA 0.397 4.747 4.350 0.000 0.000 0.275 63 E C -0.709 175.919 176.600 0.046 0.000 0.904 63 E CA -0.432 55.990 56.400 0.037 0.000 0.757 63 E CB 1.434 31.177 29.700 0.070 0.000 1.232 63 E HN 0.239 nan 8.360 nan 0.000 0.442 64 E N 0.000 120.223 120.200 0.038 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.420 56.400 0.034 0.000 0.976 64 E CB 0.000 29.725 29.700 0.042 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440