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 3h1i_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 0.000 177.573 177.584 -0.018 0.000 1.274 4 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 4 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 5 L N 2.103 123.314 121.223 -0.020 0.000 2.056 5 L HA -0.159 4.181 4.340 0.000 0.000 0.207 5 L C 2.290 179.129 176.870 -0.052 0.000 1.078 5 L CA 1.562 56.381 54.840 -0.034 0.000 0.749 5 L CB -0.349 41.695 42.059 -0.025 0.000 0.901 5 L HN 0.873 nan 8.230 nan 0.000 0.433 6 L N -0.744 120.460 121.223 -0.031 0.000 2.017 6 L HA -0.227 4.113 4.340 0.000 0.000 0.208 6 L C 2.861 179.716 176.870 -0.025 0.000 1.073 6 L CA 1.352 56.175 54.840 -0.029 0.000 0.745 6 L CB -0.558 41.502 42.059 0.000 0.000 0.894 6 L HN 0.245 nan 8.230 nan 0.000 0.432 7 R N -0.130 120.361 120.500 -0.015 0.000 2.075 7 R HA -0.180 4.160 4.340 0.000 0.000 0.230 7 R C 2.316 178.623 176.300 0.011 0.000 1.140 7 R CA 1.566 57.673 56.100 0.011 0.000 0.928 7 R CB -0.493 29.806 30.300 -0.000 0.000 0.834 7 R HN 0.400 nan 8.270 nan 0.000 0.429 8 Q N -0.092 119.694 119.800 -0.023 0.000 2.197 8 Q HA -0.252 4.088 4.340 0.000 0.000 0.211 8 Q C 2.067 178.007 176.000 -0.099 0.000 0.993 8 Q CA 2.003 57.780 55.803 -0.043 0.000 0.883 8 Q CB -0.213 28.498 28.738 -0.044 0.000 0.916 8 Q HN 0.408 nan 8.270 nan 0.000 0.418 9 A N 0.019 122.739 122.820 -0.166 0.000 1.840 9 A HA -0.194 4.126 4.320 0.000 0.000 0.214 9 A C 1.862 179.141 177.584 -0.507 0.000 1.198 9 A CA 1.266 53.075 52.037 -0.380 0.000 0.608 9 A CB -1.077 17.629 19.000 -0.489 0.000 0.839 9 A HN 0.525 nan 8.150 nan 0.000 0.443 10 Y N 0.816 120.836 120.300 -0.467 0.000 2.114 10 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 10 Y C 2.846 178.682 175.900 -0.107 0.000 1.165 10 Y CA 2.193 60.138 58.100 -0.259 0.000 1.148 10 Y CB -0.456 37.965 38.460 -0.066 0.000 0.972 10 Y HN 0.300 nan 8.280 nan 0.000 0.504 11 S N -0.394 115.344 115.700 0.064 0.000 2.382 11 S HA -0.177 4.293 4.470 0.000 0.000 0.228 11 S C 2.021 176.566 174.600 -0.091 0.000 1.027 11 S CA 1.368 59.581 58.200 0.022 0.000 0.991 11 S CB -0.687 62.565 63.200 0.087 0.000 0.823 11 S HN 0.653 nan 8.310 nan 0.000 0.469 12 A N -0.322 122.430 122.820 -0.113 0.000 2.063 12 A HA 0.443 4.763 4.320 0.000 0.000 0.211 12 A C 1.836 179.365 177.584 -0.091 0.000 1.177 12 A CA 0.283 52.265 52.037 -0.091 0.000 0.759 12 A CB -0.054 18.900 19.000 -0.077 0.000 0.857 12 A HN 0.518 nan 8.150 nan 0.000 0.468 13 L N -2.725 118.412 121.223 -0.143 0.000 2.614 13 L HA 0.274 4.614 4.340 0.000 0.000 0.185 13 L C 2.101 179.090 176.870 0.200 0.000 1.098 13 L CA 0.294 55.124 54.840 -0.016 0.000 0.852 13 L CB -0.594 41.434 42.059 -0.051 0.000 1.213 13 L HN 0.335 nan 8.230 nan 0.000 0.491 14 F N 0.594 120.483 119.950 -0.101 0.000 2.502 14 F HA -0.064 4.463 4.527 0.000 0.000 0.298 14 F C 2.688 178.443 175.800 -0.075 0.000 1.111 14 F CA 0.221 58.257 58.000 0.059 0.000 1.445 14 F CB -0.135 38.919 39.000 0.090 0.000 1.081 14 F HN 0.083 nan 8.300 nan 0.000 0.558 15 R N 1.400 121.762 120.500 -0.230 0.000 2.070 15 R HA -0.053 4.287 4.340 0.000 0.000 0.227 15 R C 1.015 177.264 176.300 -0.084 0.000 1.147 15 R CA 0.747 56.631 56.100 -0.360 0.000 0.924 15 R CB -0.175 29.829 30.300 -0.492 0.000 0.827 15 R HN -0.035 nan 8.270 nan 0.000 0.431 16 R N 1.046 121.524 120.500 -0.037 0.000 2.402 16 R HA -0.014 4.326 4.340 0.000 0.000 0.331 16 R C 0.386 176.722 176.300 0.059 0.000 1.040 16 R CA 0.184 56.289 56.100 0.008 0.000 0.980 16 R CB 0.568 30.873 30.300 0.009 0.000 0.967 16 R HN 0.338 nan 8.270 nan 0.000 0.440 17 T N 0.734 115.303 114.554 0.024 0.000 2.896 17 T HA -0.202 4.148 4.350 0.000 0.000 0.270 17 T C 1.655 176.391 174.700 0.061 0.000 1.104 17 T CA 1.884 63.989 62.100 0.009 0.000 1.115 17 T CB -0.022 68.807 68.868 -0.065 0.000 0.843 17 T HN 0.686 nan 8.240 nan 0.000 0.523 18 S N 1.101 116.835 115.700 0.055 0.000 2.406 18 S HA -0.084 4.386 4.470 0.000 0.000 0.224 18 S C 2.326 176.974 174.600 0.080 0.000 1.030 18 S CA 1.096 59.329 58.200 0.055 0.000 0.958 18 S CB -0.748 62.470 63.200 0.030 0.000 0.811 18 S HN 0.677 nan 8.310 nan 0.000 0.489 19 T N -0.747 113.860 114.554 0.089 0.000 2.942 19 T HA 0.063 4.413 4.350 0.000 0.000 0.265 19 T C 1.471 176.244 174.700 0.123 0.000 1.062 19 T CA 0.427 62.576 62.100 0.080 0.000 1.139 19 T CB -0.820 68.079 68.868 0.052 0.000 0.883 19 T HN 0.228 nan 8.240 nan 0.000 0.468 20 F N 2.918 122.882 119.950 0.023 0.000 2.063 20 F HA -0.095 4.432 4.527 0.000 0.000 0.298 20 F C 2.634 178.432 175.800 -0.004 0.000 1.109 20 F CA 1.569 59.583 58.000 0.024 0.000 1.212 20 F CB -1.026 37.959 39.000 -0.025 0.000 0.973 20 F HN 0.308 nan 8.300 nan 0.000 0.480 21 A N 0.973 123.962 122.820 0.281 0.000 1.849 21 A HA -0.222 4.098 4.320 0.000 0.000 0.217 21 A C 2.287 179.900 177.584 0.047 0.000 1.202 21 A CA 2.192 54.322 52.037 0.155 0.000 0.629 21 A CB -1.422 17.644 19.000 0.111 0.000 0.834 21 A HN 0.497 nan 8.150 nan 0.000 0.447 22 L N -0.528 120.720 121.223 0.041 0.000 2.151 22 L HA -0.258 4.082 4.340 0.000 0.000 0.215 22 L C 2.691 179.557 176.870 -0.007 0.000 1.084 22 L CA 2.074 56.924 54.840 0.017 0.000 0.764 22 L CB -1.784 40.287 42.059 0.020 0.000 0.891 22 L HN 0.446 nan 8.230 nan 0.000 0.435 23 T N -0.156 114.378 114.554 -0.034 0.000 2.701 23 T HA -0.114 4.236 4.350 0.000 0.000 0.263 23 T C 2.109 176.751 174.700 -0.098 0.000 1.040 23 T CA 1.376 63.436 62.100 -0.067 0.000 1.147 23 T CB -0.347 68.454 68.868 -0.112 0.000 0.865 23 T HN 0.106 nan 8.240 nan 0.000 0.426 24 V N 1.459 121.284 119.914 -0.148 0.000 2.287 24 V HA -0.170 3.950 4.120 0.000 0.000 0.248 24 V C 2.664 178.725 176.094 -0.054 0.000 1.053 24 V CA 1.392 63.617 62.300 -0.125 0.000 1.027 24 V CB -0.994 30.777 31.823 -0.087 0.000 0.646 24 V HN 0.293 nan 8.190 nan 0.000 0.447 25 V N -0.328 119.572 119.914 -0.023 0.000 2.214 25 V HA -0.265 3.855 4.120 0.000 0.000 0.244 25 V C 2.413 178.510 176.094 0.005 0.000 1.045 25 V CA 2.059 64.358 62.300 -0.003 0.000 0.993 25 V CB -0.776 31.051 31.823 0.007 0.000 0.633 25 V HN 0.420 nan 8.190 nan 0.000 0.449 26 L N 0.712 121.938 121.223 0.005 0.000 2.089 26 L HA -0.206 4.134 4.340 0.000 0.000 0.213 26 L C 2.347 179.231 176.870 0.024 0.000 1.079 26 L CA 2.648 57.497 54.840 0.014 0.000 0.758 26 L CB -1.745 40.319 42.059 0.010 0.000 0.891 26 L HN 0.498 nan 8.230 nan 0.000 0.433 27 G N -1.231 107.575 108.800 0.010 0.000 2.434 27 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 27 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 27 G C 1.730 176.671 174.900 0.069 0.000 1.202 27 G CA 1.120 46.236 45.100 0.026 0.000 0.788 27 G HN 0.559 nan 8.290 nan 0.000 0.539 28 A N 0.281 123.119 122.820 0.030 0.000 1.884 28 A HA -0.104 4.216 4.320 0.000 0.000 0.219 28 A C 2.630 180.300 177.584 0.142 0.000 1.197 28 A CA 2.463 54.540 52.037 0.067 0.000 0.637 28 A CB -1.029 17.977 19.000 0.009 0.000 0.827 28 A HN 0.388 nan 8.150 nan 0.000 0.450 29 V N 0.153 120.118 119.914 0.086 0.000 2.250 29 V HA -0.368 3.752 4.120 0.000 0.000 0.253 29 V C 2.598 178.746 176.094 0.090 0.000 1.065 29 V CA 2.424 64.770 62.300 0.077 0.000 1.039 29 V CB -0.976 30.877 31.823 0.049 0.000 0.647 29 V HN 0.604 nan 8.190 nan 0.000 0.446 30 L N -1.488 119.791 121.223 0.093 0.000 2.005 30 L HA -0.144 4.196 4.340 0.000 0.000 0.207 30 L C 2.405 179.335 176.870 0.100 0.000 1.072 30 L CA 1.915 56.803 54.840 0.081 0.000 0.744 30 L CB -0.790 41.314 42.059 0.075 0.000 0.895 30 L HN 0.330 nan 8.230 nan 0.000 0.433 31 F N 1.196 121.157 119.950 0.018 0.000 2.115 31 F HA -0.308 4.219 4.527 0.000 0.000 0.300 31 F C 2.554 178.392 175.800 0.063 0.000 1.092 31 F CA 2.110 60.123 58.000 0.022 0.000 1.245 31 F CB -0.150 38.831 39.000 -0.032 0.000 0.995 31 F HN 0.136 nan 8.300 nan 0.000 0.481 32 E N 0.188 120.499 120.200 0.185 0.000 2.012 32 E HA -0.272 4.078 4.350 0.000 0.000 0.197 32 E C 2.477 179.102 176.600 0.042 0.000 1.007 32 E CA 1.582 58.064 56.400 0.137 0.000 0.816 32 E CB -0.202 29.582 29.700 0.140 0.000 0.762 32 E HN 0.391 nan 8.360 nan 0.000 0.451 33 R N 0.045 120.564 120.500 0.031 0.000 2.122 33 R HA -0.238 4.102 4.340 0.000 0.000 0.236 33 R C 2.504 178.788 176.300 -0.027 0.000 1.129 33 R CA 1.535 57.641 56.100 0.009 0.000 0.925 33 R CB -0.733 29.575 30.300 0.014 0.000 0.850 33 R HN 0.272 nan 8.270 nan 0.000 0.431 34 A N 0.962 123.748 122.820 -0.056 0.000 1.892 34 A HA -0.242 4.078 4.320 0.000 0.000 0.218 34 A C 2.019 179.541 177.584 -0.102 0.000 1.188 34 A CA 1.612 53.601 52.037 -0.080 0.000 0.631 34 A CB -0.771 18.175 19.000 -0.090 0.000 0.822 34 A HN 0.374 nan 8.150 nan 0.000 0.447 35 F N 1.210 120.922 119.950 -0.395 0.000 2.010 35 F HA -0.199 4.328 4.527 0.000 0.000 0.296 35 F C 2.078 177.769 175.800 -0.182 0.000 1.146 35 F CA 2.217 59.981 58.000 -0.392 0.000 1.181 35 F CB -0.573 38.047 39.000 -0.633 0.000 0.965 35 F HN 0.278 nan 8.300 nan 0.000 0.480 36 D N 0.071 120.436 120.400 -0.057 0.000 2.157 36 D HA -0.264 4.376 4.640 0.000 0.000 0.191 36 D C 2.235 178.447 176.300 -0.148 0.000 1.004 36 D CA 1.935 55.864 54.000 -0.117 0.000 0.854 36 D CB -0.613 40.190 40.800 0.006 0.000 0.936 36 D HN 0.529 nan 8.370 nan 0.000 0.446 37 Q N -0.112 119.630 119.800 -0.097 0.000 2.030 37 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 37 Q C 2.403 178.347 176.000 -0.093 0.000 0.986 37 Q CA 1.545 57.305 55.803 -0.071 0.000 0.843 37 Q CB -0.439 28.272 28.738 -0.044 0.000 0.904 37 Q HN 0.323 nan 8.270 nan 0.000 0.420 38 G N 0.620 109.340 108.800 -0.134 0.000 2.418 38 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 38 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 38 G C 1.511 176.307 174.900 -0.174 0.000 1.158 38 G CA 0.966 45.987 45.100 -0.132 0.000 0.771 38 G HN 0.426 nan 8.290 nan 0.000 0.545 39 A N 1.428 124.046 122.820 -0.336 0.000 1.859 39 A HA -0.149 4.171 4.320 0.000 0.000 0.217 39 A C 2.116 179.621 177.584 -0.131 0.000 1.198 39 A CA 2.224 54.046 52.037 -0.359 0.000 0.629 39 A CB -0.723 17.888 19.000 -0.648 0.000 0.830 39 A HN 0.296 nan 8.150 nan 0.000 0.446 40 D N -0.055 120.287 120.400 -0.098 0.000 2.116 40 D HA -0.143 4.497 4.640 0.000 0.000 0.193 40 D C 2.276 178.629 176.300 0.089 0.000 0.998 40 D CA 1.688 55.704 54.000 0.028 0.000 0.836 40 D CB -0.555 40.254 40.800 0.015 0.000 0.951 40 D HN 0.445 nan 8.370 nan 0.000 0.449 41 A N 1.254 124.092 122.820 0.029 0.000 1.851 41 A HA -0.192 4.128 4.320 0.000 0.000 0.216 41 A C 2.462 180.090 177.584 0.073 0.000 1.195 41 A CA 1.335 53.401 52.037 0.049 0.000 0.622 41 A CB -0.947 18.059 19.000 0.010 0.000 0.831 41 A HN 0.216 nan 8.150 nan 0.000 0.444 42 I N -1.889 118.699 120.570 0.030 0.000 2.185 42 I HA -0.292 3.878 4.170 0.000 0.000 0.246 42 I C 2.403 178.599 176.117 0.130 0.000 1.088 42 I CA 1.963 63.284 61.300 0.035 0.000 1.347 42 I CB -0.464 37.537 38.000 0.002 0.000 1.041 42 I HN 0.451 nan 8.210 nan 0.000 0.415 43 F N 1.953 121.900 119.950 -0.006 0.000 2.022 43 F HA -0.198 4.329 4.527 0.000 0.000 0.293 43 F C 2.553 178.395 175.800 0.069 0.000 1.142 43 F CA 1.724 59.737 58.000 0.021 0.000 1.177 43 F CB -0.614 38.383 39.000 -0.005 0.000 0.982 43 F HN 0.019 nan 8.300 nan 0.000 0.473 44 E N -0.790 119.439 120.200 0.049 0.000 2.108 44 E HA -0.374 3.976 4.350 0.000 0.000 0.203 44 E C 2.317 178.919 176.600 0.003 0.000 1.022 44 E CA 1.812 58.198 56.400 -0.022 0.000 0.823 44 E CB -0.831 28.933 29.700 0.106 0.000 0.744 44 E HN 0.555 nan 8.360 nan 0.000 0.456 45 H N 1.114 120.160 119.070 -0.040 0.000 2.321 45 H HA -0.079 4.477 4.556 0.000 0.000 0.300 45 H C 2.089 177.365 175.328 -0.087 0.000 1.087 45 H CA 1.277 57.295 56.048 -0.049 0.000 1.319 45 H CB -0.268 29.477 29.762 -0.029 0.000 1.379 45 H HN 0.121 nan 8.280 nan 0.000 0.501 46 L N 0.584 121.904 121.223 0.160 0.000 2.642 46 L HA -0.108 4.232 4.340 0.000 0.000 0.236 46 L C 0.516 177.326 176.870 -0.100 0.000 1.169 46 L CA 0.701 55.580 54.840 0.065 0.000 0.851 46 L CB -0.182 41.893 42.059 0.026 0.000 0.968 46 L HN 0.242 nan 8.230 nan 0.000 0.453 47 N N -0.615 117.975 118.700 -0.183 0.000 2.588 47 N HA 0.091 4.831 4.740 0.000 0.000 0.298 47 N C -0.363 175.115 175.510 -0.053 0.000 1.718 47 N CA -0.085 52.855 53.050 -0.182 0.000 0.888 47 N CB 0.711 38.971 38.487 -0.380 0.000 1.389 47 N HN 0.120 nan 8.380 nan 0.000 0.491 48 E N -0.034 120.076 120.200 -0.150 0.000 2.442 48 E HA 0.095 4.445 4.350 0.000 0.000 0.262 48 E C 1.162 177.607 176.600 -0.260 0.000 1.004 48 E CA 0.654 56.856 56.400 -0.329 0.000 0.928 48 E CB 0.659 30.098 29.700 -0.436 0.000 0.937 48 E HN 0.543 nan 8.360 nan 0.000 0.446 49 G N 3.279 111.772 108.800 -0.512 0.000 2.196 49 G HA2 -0.381 3.579 3.960 0.000 0.000 0.268 49 G HA3 -0.381 3.579 3.960 0.000 0.000 0.268 49 G C 0.880 175.882 174.900 0.169 0.000 0.975 49 G CA 1.118 46.172 45.100 -0.077 0.000 0.648 49 G HN 0.523 nan 8.290 nan 0.000 0.538 50 K N -0.747 119.810 120.400 0.262 0.000 2.360 50 K HA 0.401 4.721 4.320 0.000 0.000 0.196 50 K C 0.982 177.626 176.600 0.074 0.000 1.049 50 K CA -0.061 56.294 56.287 0.113 0.000 1.049 50 K CB 0.429 32.955 32.500 0.042 0.000 0.881 50 K HN 0.398 nan 8.250 nan 0.000 0.542 51 L N 0.565 121.790 121.223 0.003 0.000 2.357 51 L HA 0.196 4.536 4.340 0.000 0.000 0.273 51 L C 1.044 177.831 176.870 -0.139 0.000 1.080 51 L CA -0.770 53.975 54.840 -0.158 0.000 0.803 51 L CB 0.756 42.588 42.059 -0.379 0.000 1.174 51 L HN 0.248 nan 8.230 nan 0.000 0.443 52 W N 2.325 123.522 121.300 -0.171 0.000 2.436 52 W HA -0.180 4.480 4.660 0.000 0.000 0.261 52 W C 1.637 178.062 176.519 -0.157 0.000 1.222 52 W CA 1.202 58.464 57.345 -0.138 0.000 1.191 52 W CB 0.248 29.643 29.460 -0.109 0.000 1.132 52 W HN 0.750 nan 8.180 nan 0.000 0.596 53 K N -0.480 119.773 120.400 -0.245 0.000 2.228 53 K HA -0.157 4.163 4.320 0.000 0.000 0.202 53 K C 1.525 177.971 176.600 -0.258 0.000 1.051 53 K CA 1.509 57.632 56.287 -0.273 0.000 0.960 53 K CB -0.207 32.138 32.500 -0.259 0.000 0.743 53 K HN 0.317 nan 8.250 nan 0.000 0.458 54 H N -0.708 118.255 119.070 -0.177 0.000 2.388 54 H HA 0.049 4.605 4.556 0.000 0.000 0.304 54 H C 1.846 176.947 175.328 -0.379 0.000 1.049 54 H CA 0.458 56.395 56.048 -0.185 0.000 1.371 54 H CB 0.325 30.019 29.762 -0.113 0.000 1.436 54 H HN 0.028 nan 8.280 nan 0.000 0.544 55 I N 1.791 122.189 120.570 -0.288 0.000 2.286 55 I HA -0.228 3.942 4.170 0.000 0.000 0.248 55 I C 2.237 177.908 176.117 -0.744 0.000 1.115 55 I CA 1.066 62.115 61.300 -0.419 0.000 1.392 55 I CB -0.855 37.021 38.000 -0.207 0.000 1.065 55 I HN 0.270 nan 8.210 nan 0.000 0.418 56 K N 1.455 121.247 120.400 -1.013 0.000 2.032 56 K HA -0.396 3.924 4.320 0.000 0.000 0.225 56 K C 2.112 178.419 176.600 -0.488 0.000 0.881 56 K CA 3.037 58.694 56.287 -1.051 0.000 1.002 56 K CB -0.778 31.305 32.500 -0.695 0.000 0.748 56 K HN 0.525 nan 8.250 nan 0.000 0.569 57 H N 0.000 118.955 119.070 -0.191 0.000 2.483 57 H HA -0.167 4.389 4.556 0.000 0.000 0.292 57 H C 1.397 176.666 175.328 -0.097 0.000 1.128 57 H CA 2.326 58.313 56.048 -0.101 0.000 1.197 57 H CB -0.575 29.133 29.762 -0.089 0.000 1.353 57 H HN 0.401 nan 8.280 nan 0.000 0.514 58 K N -0.509 119.902 120.400 0.018 0.000 2.442 58 K HA -0.080 4.240 4.320 0.000 0.000 0.198 58 K C 0.354 176.635 176.600 -0.532 0.000 1.042 58 K CA 1.342 57.481 56.287 -0.247 0.000 0.958 58 K CB 0.121 32.252 32.500 -0.615 0.000 0.766 58 K HN 0.526 nan 8.250 nan 0.000 0.474 59 Y N -1.201 119.080 120.300 -0.031 0.000 2.449 59 Y HA 0.185 4.735 4.550 0.000 0.000 0.278 59 Y C 0.097 176.025 175.900 0.046 0.000 1.066 59 Y CA -0.877 57.239 58.100 0.028 0.000 1.166 59 Y CB 0.144 38.652 38.460 0.081 0.000 1.346 59 Y HN -0.167 nan 8.280 nan 0.000 0.562 60 E N 2.372 122.696 120.200 0.207 0.000 1.791 60 E HA 0.485 4.835 4.350 0.000 0.000 0.263 60 E C 0.509 177.168 176.600 0.098 0.000 1.213 60 E CA 0.650 57.138 56.400 0.147 0.000 0.991 60 E CB -0.446 29.313 29.700 0.099 0.000 1.068 60 E HN 0.368 nan 8.360 nan 0.000 0.417 61 A N 2.875 125.750 122.820 0.092 0.000 3.002 61 A HA -0.207 4.113 4.320 0.000 0.000 0.272 61 A C 1.283 178.892 177.584 0.041 0.000 1.421 61 A CA 0.939 53.011 52.037 0.059 0.000 0.766 61 A CB -2.058 16.971 19.000 0.049 0.000 1.034 61 A HN 0.518 nan 8.150 nan 0.000 0.541 62 S N -1.075 114.649 115.700 0.040 0.000 2.665 62 S HA 0.255 4.725 4.470 0.000 0.000 0.240 62 S C 0.379 174.979 174.600 -0.000 0.000 1.081 62 S CA 0.922 59.126 58.200 0.008 0.000 0.887 62 S CB 0.217 63.409 63.200 -0.015 0.000 0.805 62 S HN 0.704 nan 8.310 nan 0.000 0.486 63 E N 1.790 121.999 120.200 0.016 0.000 2.176 63 E HA 0.592 4.942 4.350 0.000 0.000 0.267 63 E C -0.725 175.892 176.600 0.030 0.000 0.893 63 E CA -0.566 55.843 56.400 0.015 0.000 0.761 63 E CB 1.561 31.270 29.700 0.016 0.000 1.133 63 E HN 0.358 nan 8.360 nan 0.000 0.409 64 E N 0.000 120.212 120.200 0.021 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.414 56.400 0.023 0.000 0.976 64 E CB 0.000 29.718 29.700 0.029 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440