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 3h1j_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 0.000 177.597 177.584 0.022 0.000 1.274 4 A CA 0.000 52.048 52.037 0.019 0.000 0.836 4 A CB 0.000 19.012 19.000 0.020 0.000 0.831 5 L N 1.822 123.059 121.223 0.023 0.000 2.046 5 L HA -0.177 4.163 4.340 0.000 0.000 0.208 5 L C 2.364 179.257 176.870 0.039 0.000 1.077 5 L CA 1.657 56.509 54.840 0.021 0.000 0.747 5 L CB -0.377 41.698 42.059 0.027 0.000 0.896 5 L HN 0.835 nan 8.230 nan 0.000 0.432 6 L N -0.640 120.622 121.223 0.065 0.000 2.042 6 L HA -0.224 4.116 4.340 0.000 0.000 0.210 6 L C 2.888 179.832 176.870 0.124 0.000 1.076 6 L CA 1.396 56.302 54.840 0.110 0.000 0.749 6 L CB -0.484 41.629 42.059 0.089 0.000 0.893 6 L HN 0.221 nan 8.230 nan 0.000 0.432 7 R N -0.450 120.099 120.500 0.082 0.000 2.062 7 R HA -0.143 4.197 4.340 0.000 0.000 0.231 7 R C 2.343 178.707 176.300 0.107 0.000 1.136 7 R CA 1.322 57.483 56.100 0.101 0.000 0.948 7 R CB -0.359 29.975 30.300 0.056 0.000 0.845 7 R HN 0.459 nan 8.270 nan 0.000 0.430 8 Q N 0.350 120.175 119.800 0.040 0.000 2.061 8 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 8 Q C 2.271 178.228 176.000 -0.071 0.000 0.984 8 Q CA 1.696 57.496 55.803 -0.006 0.000 0.846 8 Q CB -0.254 28.471 28.738 -0.021 0.000 0.902 8 Q HN 0.356 nan 8.270 nan 0.000 0.421 9 A N 0.629 123.384 122.820 -0.109 0.000 1.865 9 A HA -0.255 4.065 4.320 0.000 0.000 0.217 9 A C 1.961 179.254 177.584 -0.485 0.000 1.191 9 A CA 1.684 53.509 52.037 -0.353 0.000 0.623 9 A CB -1.106 17.713 19.000 -0.301 0.000 0.826 9 A HN 0.517 nan 8.150 nan 0.000 0.444 10 Y N 0.747 120.918 120.300 -0.214 0.000 2.049 10 Y HA -0.232 4.318 4.550 0.000 0.000 0.277 10 Y C 2.927 178.805 175.900 -0.037 0.000 1.143 10 Y CA 2.182 60.284 58.100 0.003 0.000 1.115 10 Y CB -0.876 37.659 38.460 0.126 0.000 0.975 10 Y HN 0.293 nan 8.280 nan 0.000 0.487 11 S N -0.380 115.345 115.700 0.041 0.000 2.392 11 S HA -0.276 4.194 4.470 0.000 0.000 0.232 11 S C 1.931 176.439 174.600 -0.152 0.000 1.041 11 S CA 1.756 59.928 58.200 -0.047 0.000 1.026 11 S CB -0.811 62.433 63.200 0.073 0.000 0.845 11 S HN 0.672 nan 8.310 nan 0.000 0.465 12 A N -0.864 121.853 122.820 -0.171 0.000 2.197 12 A HA 0.493 4.813 4.320 0.000 0.000 0.210 12 A C 1.723 179.190 177.584 -0.195 0.000 1.180 12 A CA 0.073 52.014 52.037 -0.159 0.000 0.846 12 A CB 0.082 19.008 19.000 -0.125 0.000 0.884 12 A HN 0.519 nan 8.150 nan 0.000 0.487 13 L N -3.040 117.992 121.223 -0.319 0.000 2.638 13 L HA 0.296 4.636 4.340 0.000 0.000 0.195 13 L C 1.997 178.852 176.870 -0.024 0.000 1.065 13 L CA 0.329 54.999 54.840 -0.283 0.000 0.859 13 L CB -0.507 41.218 42.059 -0.557 0.000 1.269 13 L HN 0.315 nan 8.230 nan 0.000 0.484 14 F N 0.657 120.617 119.950 0.016 0.000 2.456 14 F HA -0.001 4.526 4.527 0.000 0.000 0.298 14 F C 2.718 178.481 175.800 -0.061 0.000 1.104 14 F CA 0.282 58.391 58.000 0.183 0.000 1.435 14 F CB -0.095 39.037 39.000 0.220 0.000 1.078 14 F HN 0.007 nan 8.300 nan 0.000 0.546 15 R N 1.298 121.650 120.500 -0.247 0.000 2.064 15 R HA -0.036 4.304 4.340 0.000 0.000 0.228 15 R C 0.795 177.029 176.300 -0.111 0.000 1.144 15 R CA 0.887 56.765 56.100 -0.370 0.000 0.932 15 R CB -0.119 29.839 30.300 -0.570 0.000 0.833 15 R HN -0.011 nan 8.270 nan 0.000 0.429 16 R N 0.706 121.167 120.500 -0.067 0.000 2.296 16 R HA 0.029 4.369 4.340 0.000 0.000 0.323 16 R C 0.685 177.012 176.300 0.046 0.000 1.067 16 R CA 0.170 56.261 56.100 -0.014 0.000 0.946 16 R CB 0.982 31.273 30.300 -0.016 0.000 0.991 16 R HN 0.303 nan 8.270 nan 0.000 0.448 17 T N 0.705 115.267 114.554 0.013 0.000 2.760 17 T HA -0.261 4.089 4.350 0.000 0.000 0.269 17 T C 1.825 176.583 174.700 0.096 0.000 1.047 17 T CA 2.054 64.163 62.100 0.014 0.000 1.139 17 T CB -0.076 68.771 68.868 -0.036 0.000 0.855 17 T HN 0.745 nan 8.240 nan 0.000 0.471 18 S N 1.841 117.583 115.700 0.071 0.000 2.335 18 S HA -0.150 4.320 4.470 0.000 0.000 0.217 18 S C 2.393 177.050 174.600 0.096 0.000 1.032 18 S CA 1.616 59.858 58.200 0.071 0.000 0.985 18 S CB -1.328 61.894 63.200 0.036 0.000 0.896 18 S HN 0.676 nan 8.310 nan 0.000 0.445 19 T N -0.647 113.953 114.554 0.077 0.000 2.849 19 T HA -0.125 4.225 4.350 0.000 0.000 0.270 19 T C 1.457 176.221 174.700 0.107 0.000 1.066 19 T CA 1.267 63.401 62.100 0.056 0.000 1.130 19 T CB -0.955 67.920 68.868 0.011 0.000 0.864 19 T HN 0.353 nan 8.240 nan 0.000 0.481 20 F N 2.674 122.646 119.950 0.037 0.000 2.051 20 F HA 0.159 4.686 4.527 0.000 0.000 0.296 20 F C 2.721 178.560 175.800 0.064 0.000 1.122 20 F CA 1.103 59.163 58.000 0.100 0.000 1.201 20 F CB -0.974 38.081 39.000 0.091 0.000 0.978 20 F HN 0.248 nan 8.300 nan 0.000 0.472 21 A N 1.096 124.115 122.820 0.332 0.000 1.873 21 A HA -0.197 4.123 4.320 0.000 0.000 0.218 21 A C 2.323 179.938 177.584 0.052 0.000 1.193 21 A CA 2.028 54.176 52.037 0.185 0.000 0.629 21 A CB -1.339 17.752 19.000 0.151 0.000 0.826 21 A HN 0.500 nan 8.150 nan 0.000 0.447 22 L N -0.653 120.595 121.223 0.042 0.000 2.079 22 L HA -0.184 4.156 4.340 0.000 0.000 0.210 22 L C 2.737 179.593 176.870 -0.023 0.000 1.081 22 L CA 2.133 56.978 54.840 0.009 0.000 0.752 22 L CB -1.556 40.508 42.059 0.009 0.000 0.896 22 L HN 0.400 nan 8.230 nan 0.000 0.433 23 T N -0.246 114.277 114.554 -0.052 0.000 2.788 23 T HA -0.130 4.220 4.350 0.000 0.000 0.268 23 T C 2.078 176.711 174.700 -0.112 0.000 1.044 23 T CA 1.070 63.118 62.100 -0.087 0.000 1.139 23 T CB -0.168 68.631 68.868 -0.115 0.000 0.867 23 T HN 0.080 nan 8.240 nan 0.000 0.454 24 V N 1.028 120.847 119.914 -0.160 0.000 2.358 24 V HA -0.130 3.990 4.120 0.000 0.000 0.246 24 V C 2.624 178.679 176.094 -0.064 0.000 1.047 24 V CA 1.180 63.393 62.300 -0.146 0.000 1.035 24 V CB -0.627 31.116 31.823 -0.134 0.000 0.658 24 V HN 0.309 nan 8.190 nan 0.000 0.452 25 V N -0.310 119.585 119.914 -0.032 0.000 2.237 25 V HA -0.243 3.877 4.120 0.000 0.000 0.245 25 V C 2.406 178.500 176.094 0.000 0.000 1.046 25 V CA 1.881 64.177 62.300 -0.007 0.000 1.007 25 V CB -0.636 31.189 31.823 0.004 0.000 0.638 25 V HN 0.416 nan 8.190 nan 0.000 0.445 26 L N 0.859 122.079 121.223 -0.005 0.000 2.013 26 L HA -0.144 4.196 4.340 0.000 0.000 0.212 26 L C 2.425 179.305 176.870 0.017 0.000 1.073 26 L CA 2.669 57.512 54.840 0.004 0.000 0.753 26 L CB -1.849 40.206 42.059 -0.007 0.000 0.890 26 L HN 0.407 nan 8.230 nan 0.000 0.432 27 G N -0.729 108.071 108.800 -0.001 0.000 2.587 27 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 27 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 27 G C 1.709 176.652 174.900 0.070 0.000 1.240 27 G CA 1.838 46.947 45.100 0.015 0.000 0.794 27 G HN 0.621 nan 8.290 nan 0.000 0.580 28 A N -0.058 122.785 122.820 0.039 0.000 1.894 28 A HA -0.155 4.165 4.320 0.000 0.000 0.220 28 A C 2.653 180.336 177.584 0.165 0.000 1.237 28 A CA 2.880 54.980 52.037 0.105 0.000 0.660 28 A CB -1.146 17.883 19.000 0.048 0.000 0.835 28 A HN 0.499 nan 8.150 nan 0.000 0.461 29 V N 0.197 120.168 119.914 0.095 0.000 2.233 29 V HA -0.362 3.758 4.120 0.000 0.000 0.252 29 V C 2.609 178.757 176.094 0.089 0.000 1.063 29 V CA 2.449 64.796 62.300 0.079 0.000 1.032 29 V CB -0.932 30.920 31.823 0.048 0.000 0.645 29 V HN 0.613 nan 8.190 nan 0.000 0.446 30 L N -1.443 119.837 121.223 0.096 0.000 2.056 30 L HA -0.139 4.201 4.340 0.000 0.000 0.207 30 L C 2.419 179.362 176.870 0.122 0.000 1.078 30 L CA 1.816 56.709 54.840 0.088 0.000 0.749 30 L CB -0.799 41.307 42.059 0.080 0.000 0.901 30 L HN 0.369 nan 8.230 nan 0.000 0.433 31 F N 1.346 121.313 119.950 0.028 0.000 2.095 31 F HA -0.254 4.273 4.527 0.000 0.000 0.298 31 F C 2.520 178.372 175.800 0.088 0.000 1.104 31 F CA 1.973 59.999 58.000 0.044 0.000 1.232 31 F CB -0.231 38.770 39.000 0.001 0.000 0.987 31 F HN 0.101 nan 8.300 nan 0.000 0.475 32 E N 0.313 120.570 120.200 0.096 0.000 2.013 32 E HA -0.314 4.036 4.350 0.000 0.000 0.202 32 E C 2.517 179.086 176.600 -0.051 0.000 1.018 32 E CA 1.768 58.177 56.400 0.014 0.000 0.834 32 E CB -0.309 29.449 29.700 0.097 0.000 0.770 32 E HN 0.365 nan 8.360 nan 0.000 0.459 33 R N -0.167 120.326 120.500 -0.011 0.000 2.143 33 R HA -0.282 4.058 4.340 0.000 0.000 0.239 33 R C 2.431 178.696 176.300 -0.058 0.000 1.126 33 R CA 1.765 57.852 56.100 -0.021 0.000 0.927 33 R CB -0.644 29.654 30.300 -0.002 0.000 0.860 33 R HN 0.314 nan 8.270 nan 0.000 0.433 34 A N 0.647 123.425 122.820 -0.070 0.000 1.859 34 A HA -0.256 4.064 4.320 0.000 0.000 0.217 34 A C 2.027 179.527 177.584 -0.140 0.000 1.198 34 A CA 1.772 53.758 52.037 -0.086 0.000 0.629 34 A CB -0.951 18.015 19.000 -0.057 0.000 0.830 34 A HN 0.437 nan 8.150 nan 0.000 0.446 35 F N 1.178 120.855 119.950 -0.456 0.000 2.046 35 F HA -0.235 4.292 4.527 0.000 0.000 0.297 35 F C 2.099 177.753 175.800 -0.244 0.000 1.123 35 F CA 2.360 60.078 58.000 -0.471 0.000 1.199 35 F CB -0.446 38.005 39.000 -0.916 0.000 0.972 35 F HN 0.293 nan 8.300 nan 0.000 0.474 36 D N 0.006 120.321 120.400 -0.142 0.000 2.133 36 D HA -0.242 4.398 4.640 0.000 0.000 0.192 36 D C 2.230 178.418 176.300 -0.186 0.000 1.001 36 D CA 1.867 55.776 54.000 -0.153 0.000 0.844 36 D CB -0.558 40.224 40.800 -0.031 0.000 0.944 36 D HN 0.529 nan 8.370 nan 0.000 0.447 37 Q N 0.054 119.773 119.800 -0.135 0.000 1.975 37 Q HA -0.114 4.226 4.340 0.000 0.000 0.205 37 Q C 2.447 178.369 176.000 -0.129 0.000 0.990 37 Q CA 1.489 57.232 55.803 -0.100 0.000 0.845 37 Q CB -0.566 28.132 28.738 -0.066 0.000 0.913 37 Q HN 0.295 nan 8.270 nan 0.000 0.420 38 G N 0.891 109.590 108.800 -0.168 0.000 2.469 38 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 38 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 38 G C 1.529 176.301 174.900 -0.213 0.000 1.150 38 G CA 1.191 46.190 45.100 -0.168 0.000 0.763 38 G HN 0.434 nan 8.290 nan 0.000 0.561 39 A N 1.245 123.836 122.820 -0.382 0.000 1.851 39 A HA -0.105 4.215 4.320 0.000 0.000 0.216 39 A C 2.125 179.628 177.584 -0.136 0.000 1.195 39 A CA 2.101 53.912 52.037 -0.376 0.000 0.622 39 A CB -0.619 17.994 19.000 -0.645 0.000 0.831 39 A HN 0.307 nan 8.150 nan 0.000 0.444 40 D N 0.111 120.442 120.400 -0.114 0.000 2.116 40 D HA -0.156 4.484 4.640 0.000 0.000 0.193 40 D C 2.282 178.629 176.300 0.078 0.000 0.998 40 D CA 1.656 55.661 54.000 0.008 0.000 0.836 40 D CB -0.545 40.248 40.800 -0.011 0.000 0.951 40 D HN 0.433 nan 8.370 nan 0.000 0.449 41 A N 1.382 124.213 122.820 0.018 0.000 1.859 41 A HA -0.218 4.102 4.320 0.000 0.000 0.217 41 A C 2.448 180.076 177.584 0.074 0.000 1.198 41 A CA 1.465 53.526 52.037 0.040 0.000 0.629 41 A CB -0.960 18.034 19.000 -0.009 0.000 0.830 41 A HN 0.231 nan 8.150 nan 0.000 0.446 42 I N -2.145 118.445 120.570 0.034 0.000 2.208 42 I HA -0.258 3.912 4.170 0.000 0.000 0.245 42 I C 2.398 178.600 176.117 0.143 0.000 1.097 42 I CA 1.784 63.114 61.300 0.050 0.000 1.363 42 I CB -0.445 37.560 38.000 0.009 0.000 1.051 42 I HN 0.432 nan 8.210 nan 0.000 0.413 43 F N 2.068 122.026 119.950 0.014 0.000 2.051 43 F HA -0.217 4.310 4.527 0.000 0.000 0.296 43 F C 2.553 178.397 175.800 0.073 0.000 1.122 43 F CA 1.809 59.829 58.000 0.033 0.000 1.201 43 F CB -0.384 38.618 39.000 0.004 0.000 0.978 43 F HN 0.033 nan 8.300 nan 0.000 0.472 44 E N -1.119 119.178 120.200 0.163 0.000 2.130 44 E HA -0.316 4.034 4.350 0.000 0.000 0.196 44 E C 2.251 178.901 176.600 0.084 0.000 0.998 44 E CA 1.369 57.841 56.400 0.120 0.000 0.806 44 E CB -0.731 29.090 29.700 0.201 0.000 0.738 44 E HN 0.595 nan 8.360 nan 0.000 0.459 45 H N 1.474 120.540 119.070 -0.006 0.000 2.326 45 H HA -0.053 4.503 4.556 0.000 0.000 0.301 45 H C 2.054 177.337 175.328 -0.074 0.000 1.081 45 H CA 1.122 57.150 56.048 -0.034 0.000 1.334 45 H CB -0.086 29.661 29.762 -0.025 0.000 1.385 45 H HN 0.130 nan 8.280 nan 0.000 0.504 46 L N 0.561 121.798 121.223 0.023 0.000 2.450 46 L HA -0.090 4.250 4.340 0.000 0.000 0.224 46 L C 0.627 177.373 176.870 -0.206 0.000 1.149 46 L CA 0.630 55.423 54.840 -0.079 0.000 0.816 46 L CB -0.196 41.827 42.059 -0.060 0.000 0.932 46 L HN 0.243 nan 8.230 nan 0.000 0.449 47 N N -0.183 118.377 118.700 -0.233 0.000 2.599 47 N HA 0.097 4.837 4.740 0.000 0.000 0.309 47 N C -0.362 175.140 175.510 -0.013 0.000 1.743 47 N CA -0.070 52.868 53.050 -0.187 0.000 0.918 47 N CB 0.695 38.971 38.487 -0.351 0.000 1.339 47 N HN 0.118 nan 8.380 nan 0.000 0.493 48 E N -0.064 120.066 120.200 -0.116 0.000 2.414 48 E HA 0.083 4.433 4.350 0.000 0.000 0.263 48 E C 1.224 177.744 176.600 -0.132 0.000 1.000 48 E CA 0.476 56.737 56.400 -0.232 0.000 0.914 48 E CB 0.641 30.145 29.700 -0.326 0.000 0.948 48 E HN 0.560 nan 8.360 nan 0.000 0.444 49 G N 3.539 112.191 108.800 -0.247 0.000 2.196 49 G HA2 -0.399 3.561 3.960 0.000 0.000 0.268 49 G HA3 -0.399 3.561 3.960 0.000 0.000 0.268 49 G C 0.964 175.976 174.900 0.187 0.000 0.975 49 G CA 1.152 46.267 45.100 0.024 0.000 0.648 49 G HN 0.522 nan 8.290 nan 0.000 0.538 50 K N -0.728 119.831 120.400 0.265 0.000 2.334 50 K HA 0.395 4.715 4.320 0.000 0.000 0.195 50 K C 1.177 177.818 176.600 0.069 0.000 1.045 50 K CA -0.069 56.286 56.287 0.114 0.000 1.004 50 K CB 0.323 32.852 32.500 0.049 0.000 0.837 50 K HN 0.379 nan 8.250 nan 0.000 0.510 51 L N 0.887 122.091 121.223 -0.032 0.000 2.399 51 L HA 0.102 4.442 4.340 0.000 0.000 0.266 51 L C 1.173 177.975 176.870 -0.114 0.000 1.114 51 L CA -0.535 54.196 54.840 -0.181 0.000 0.804 51 L CB 0.604 42.373 42.059 -0.484 0.000 1.146 51 L HN 0.327 nan 8.230 nan 0.000 0.451 52 W N 2.573 123.792 121.300 -0.135 0.000 2.468 52 W HA -0.176 4.484 4.660 0.000 0.000 0.262 52 W C 1.805 178.266 176.519 -0.096 0.000 1.241 52 W CA 1.125 58.419 57.345 -0.087 0.000 1.232 52 W CB 0.200 29.621 29.460 -0.066 0.000 1.124 52 W HN 0.754 nan 8.180 nan 0.000 0.597 53 K N -0.022 120.269 120.400 -0.182 0.000 2.026 53 K HA -0.237 4.083 4.320 0.000 0.000 0.208 53 K C 1.818 178.294 176.600 -0.205 0.000 1.048 53 K CA 2.190 58.355 56.287 -0.203 0.000 0.929 53 K CB -0.585 31.788 32.500 -0.212 0.000 0.713 53 K HN 0.301 nan 8.250 nan 0.000 0.439 54 H N -0.233 118.742 119.070 -0.159 0.000 2.333 54 H HA -0.059 4.497 4.556 0.000 0.000 0.302 54 H C 2.083 177.194 175.328 -0.362 0.000 1.075 54 H CA 0.943 56.888 56.048 -0.172 0.000 1.348 54 H CB 0.161 29.867 29.762 -0.093 0.000 1.393 54 H HN 0.121 nan 8.280 nan 0.000 0.509 55 I N 1.490 121.878 120.570 -0.304 0.000 2.202 55 I HA -0.231 3.939 4.170 0.000 0.000 0.242 55 I C 2.332 177.937 176.117 -0.853 0.000 1.091 55 I CA 1.011 62.037 61.300 -0.457 0.000 1.368 55 I CB -0.963 36.911 38.000 -0.210 0.000 1.058 55 I HN 0.268 nan 8.210 nan 0.000 0.410 56 K N 1.504 121.195 120.400 -1.181 0.000 2.170 56 K HA -0.395 3.925 4.320 0.000 0.000 0.217 56 K C 2.114 178.377 176.600 -0.562 0.000 0.877 56 K CA 3.107 58.664 56.287 -1.216 0.000 0.997 56 K CB -0.856 31.152 32.500 -0.819 0.000 0.964 56 K HN 0.561 nan 8.250 nan 0.000 0.519 57 H N -0.008 118.909 119.070 -0.255 0.000 2.472 57 H HA -0.125 4.431 4.556 0.000 0.000 0.296 57 H C 1.429 176.630 175.328 -0.213 0.000 1.120 57 H CA 2.192 58.141 56.048 -0.165 0.000 1.250 57 H CB -0.504 29.177 29.762 -0.135 0.000 1.366 57 H HN 0.431 nan 8.280 nan 0.000 0.524 58 K N -0.364 119.887 120.400 -0.248 0.000 2.362 58 K HA -0.086 4.234 4.320 0.000 0.000 0.200 58 K C 0.398 176.546 176.600 -0.753 0.000 1.046 58 K CA 1.436 57.420 56.287 -0.505 0.000 0.952 58 K CB 0.088 32.007 32.500 -0.968 0.000 0.753 58 K HN 0.538 nan 8.250 nan 0.000 0.466 59 Y N -0.821 119.477 120.300 -0.003 0.000 2.476 59 Y HA 0.220 4.770 4.550 0.000 0.000 0.261 59 Y C 0.012 175.966 175.900 0.090 0.000 1.077 59 Y CA -0.889 57.252 58.100 0.068 0.000 1.240 59 Y CB 0.222 38.766 38.460 0.140 0.000 1.317 59 Y HN -0.158 nan 8.280 nan 0.000 0.540 60 E N 2.315 122.644 120.200 0.215 0.000 1.932 60 E HA 0.502 4.853 4.350 0.000 0.000 0.275 60 E C 0.722 177.387 176.600 0.109 0.000 1.159 60 E CA 0.541 57.049 56.400 0.179 0.000 0.905 60 E CB -0.039 29.750 29.700 0.148 0.000 1.059 60 E HN 0.359 nan 8.360 nan 0.000 0.400 61 A N 3.372 126.253 122.820 0.102 0.000 2.822 61 A HA -0.262 4.058 4.320 0.000 0.000 0.287 61 A C 1.466 179.078 177.584 0.046 0.000 1.479 61 A CA 1.187 53.264 52.037 0.066 0.000 0.779 61 A CB -2.126 16.908 19.000 0.056 0.000 1.022 61 A HN 0.517 nan 8.150 nan 0.000 0.532 62 S N -1.347 114.381 115.700 0.047 0.000 2.514 62 S HA 0.266 4.736 4.470 0.000 0.000 0.223 62 S C 0.472 175.077 174.600 0.008 0.000 1.046 62 S CA 0.970 59.177 58.200 0.012 0.000 0.914 62 S CB 0.144 63.333 63.200 -0.020 0.000 0.807 62 S HN 0.731 nan 8.310 nan 0.000 0.497 63 E N 1.000 121.219 120.200 0.033 0.000 2.317 63 E HA 0.590 4.940 4.350 0.000 0.000 0.270 63 E C -0.813 175.811 176.600 0.040 0.000 0.885 63 E CA -0.766 55.653 56.400 0.032 0.000 0.760 63 E CB 1.753 31.480 29.700 0.044 0.000 1.227 63 E HN 0.315 nan 8.360 nan 0.000 0.434 64 E N 0.000 120.218 120.200 0.030 0.000 2.725 64 E HA 0.000 4.350 4.350 0.000 0.000 0.291 64 E CA 0.000 56.417 56.400 0.028 0.000 0.976 64 E CB 0.000 29.721 29.700 0.035 0.000 0.812 64 E HN 0.000 nan 8.360 nan 0.000 0.440