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 2bcc_1_J DATA FIRST_RESID 4 DATA SEQUENCE TLTARLYSLL FRRTSTFALT IVVGALLFER AFDQGADAIY EHINEGKLWK DATA SEQUENCE HIKHKYENK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.694 174.700 -0.010 0.000 1.109 4 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 4 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 5 L N 0.740 121.955 121.223 -0.013 0.000 3.482 5 L HA -0.353 3.987 4.340 0.000 0.000 0.181 5 L C 3.256 180.107 176.870 -0.032 0.000 3.902 5 L CA 4.573 59.400 54.840 -0.021 0.000 1.098 5 L CB -2.422 39.636 42.059 -0.002 0.000 3.139 5 L HN 1.898 nan 8.230 nan 0.000 0.556 6 T N -2.465 112.085 114.554 -0.005 0.000 2.616 6 T HA -0.270 4.080 4.350 0.000 0.000 0.261 6 T C 2.041 176.744 174.700 0.005 0.000 1.105 6 T CA 3.794 65.902 62.100 0.014 0.000 1.159 6 T CB -1.502 67.391 68.868 0.042 0.000 0.856 6 T HN 2.502 nan 8.240 nan 0.000 0.449 7 A N 2.213 125.034 122.820 0.002 0.000 1.902 7 A HA 0.167 4.487 4.320 0.000 0.000 0.217 7 A C 2.867 180.464 177.584 0.021 0.000 1.181 7 A CA 2.876 54.919 52.037 0.010 0.000 0.623 7 A CB -1.368 17.626 19.000 -0.009 0.000 0.818 7 A HN 0.841 nan 8.150 nan 0.000 0.443 8 R N -0.939 119.550 120.500 -0.019 0.000 2.115 8 R HA 0.212 4.552 4.340 0.000 0.000 0.230 8 R C 2.455 178.692 176.300 -0.106 0.000 1.111 8 R CA 1.995 58.072 56.100 -0.038 0.000 0.976 8 R CB -2.071 28.205 30.300 -0.039 0.000 0.870 8 R HN 1.063 nan 8.270 nan 0.000 0.445 9 L N -0.884 120.228 121.223 -0.185 0.000 2.072 9 L HA 0.081 4.421 4.340 0.000 0.000 0.205 9 L C 2.610 179.079 176.870 -0.670 0.000 1.079 9 L CA 2.331 56.899 54.840 -0.453 0.000 0.752 9 L CB -1.564 40.181 42.059 -0.524 0.000 0.906 9 L HN 0.674 nan 8.230 nan 0.000 0.436 10 Y N 0.962 120.975 120.300 -0.478 0.000 2.092 10 Y HA -0.085 4.465 4.550 0.000 0.000 0.282 10 Y C 3.047 178.882 175.900 -0.110 0.000 1.126 10 Y CA 2.305 60.265 58.100 -0.233 0.000 1.111 10 Y CB -0.713 37.739 38.460 -0.014 0.000 0.987 10 Y HN 0.374 nan 8.280 nan 0.000 0.489 11 S N 0.530 116.375 115.700 0.242 0.000 2.400 11 S HA -0.281 4.189 4.470 0.000 0.000 0.234 11 S C 2.059 176.638 174.600 -0.035 0.000 1.049 11 S CA 3.381 61.669 58.200 0.146 0.000 1.039 11 S CB -1.521 61.757 63.200 0.130 0.000 0.856 11 S HN 0.672 nan 8.310 nan 0.000 0.465 12 L N -0.814 120.353 121.223 -0.093 0.000 2.379 12 L HA 0.524 4.864 4.340 0.000 0.000 0.190 12 L C 2.588 179.398 176.870 -0.100 0.000 1.111 12 L CA 1.134 55.922 54.840 -0.087 0.000 0.820 12 L CB -1.511 40.501 42.059 -0.078 0.000 1.046 12 L HN 0.397 nan 8.230 nan 0.000 0.485 13 L N -0.928 120.194 121.223 -0.169 0.000 1.982 13 L HA 0.070 4.410 4.340 0.000 0.000 0.206 13 L C 2.597 179.573 176.870 0.176 0.000 1.078 13 L CA 1.637 56.439 54.840 -0.064 0.000 0.749 13 L CB -1.528 40.425 42.059 -0.176 0.000 0.894 13 L HN 0.367 nan 8.230 nan 0.000 0.436 14 F N -0.003 119.920 119.950 -0.045 0.000 2.234 14 F HA -0.050 4.477 4.527 0.000 0.000 0.299 14 F C 2.591 178.293 175.800 -0.163 0.000 1.087 14 F CA 0.612 58.652 58.000 0.066 0.000 1.340 14 F CB -1.221 37.815 39.000 0.060 0.000 1.031 14 F HN 0.099 nan 8.300 nan 0.000 0.500 15 R N 0.958 121.254 120.500 -0.341 0.000 2.126 15 R HA -0.131 4.209 4.340 0.000 0.000 0.224 15 R C 0.533 176.756 176.300 -0.129 0.000 1.128 15 R CA 1.178 57.016 56.100 -0.436 0.000 0.895 15 R CB -0.300 29.730 30.300 -0.451 0.000 0.817 15 R HN 0.071 nan 8.270 nan 0.000 0.435 16 R N 0.934 121.398 120.500 -0.060 0.000 2.404 16 R HA 0.014 4.354 4.340 0.000 0.000 0.315 16 R C 1.145 177.464 176.300 0.031 0.000 1.032 16 R CA 0.131 56.224 56.100 -0.012 0.000 0.992 16 R CB 0.722 31.022 30.300 0.000 0.000 0.959 16 R HN 0.327 nan 8.270 nan 0.000 0.428 17 T N 0.621 115.168 114.554 -0.012 0.000 2.802 17 T HA -0.266 4.084 4.350 0.000 0.000 0.269 17 T C 1.811 176.548 174.700 0.061 0.000 1.062 17 T CA 1.906 63.991 62.100 -0.026 0.000 1.133 17 T CB -0.064 68.760 68.868 -0.072 0.000 0.852 17 T HN 0.593 nan 8.240 nan 0.000 0.485 18 S N 0.569 116.299 115.700 0.050 0.000 2.361 18 S HA -0.161 4.309 4.470 0.000 0.000 0.214 18 S C 2.295 176.952 174.600 0.094 0.000 1.034 18 S CA 1.994 60.228 58.200 0.057 0.000 1.025 18 S CB -0.944 62.276 63.200 0.033 0.000 0.996 18 S HN 0.556 nan 8.310 nan 0.000 0.422 19 T N 2.059 116.664 114.554 0.084 0.000 2.649 19 T HA -0.206 4.144 4.350 0.000 0.000 0.268 19 T C 1.364 176.146 174.700 0.136 0.000 1.036 19 T CA 1.955 64.106 62.100 0.085 0.000 1.157 19 T CB -0.873 68.033 68.868 0.064 0.000 0.861 19 T HN 0.481 nan 8.240 nan 0.000 0.445 20 F N 2.282 122.251 119.950 0.032 0.000 2.027 20 F HA -0.189 4.338 4.527 0.000 0.000 0.297 20 F C 2.502 178.314 175.800 0.021 0.000 1.129 20 F CA 1.613 59.645 58.000 0.053 0.000 1.195 20 F CB -1.030 37.975 39.000 0.008 0.000 0.960 20 F HN 0.174 nan 8.300 nan 0.000 0.485 21 A N 0.587 123.618 122.820 0.351 0.000 1.849 21 A HA -0.251 4.069 4.320 0.000 0.000 0.217 21 A C 2.130 179.736 177.584 0.037 0.000 1.202 21 A CA 1.972 54.117 52.037 0.179 0.000 0.629 21 A CB -1.613 17.481 19.000 0.156 0.000 0.834 21 A HN 0.589 nan 8.150 nan 0.000 0.447 22 L N 0.518 121.770 121.223 0.048 0.000 2.085 22 L HA -0.260 4.080 4.340 0.000 0.000 0.218 22 L C 2.650 179.515 176.870 -0.008 0.000 1.080 22 L CA 3.352 58.204 54.840 0.020 0.000 0.776 22 L CB -1.101 40.974 42.059 0.026 0.000 0.891 22 L HN 0.664 nan 8.230 nan 0.000 0.437 23 T N -3.858 110.677 114.554 -0.032 0.000 2.942 23 T HA -0.065 4.285 4.350 0.000 0.000 0.265 23 T C 2.004 176.650 174.700 -0.089 0.000 1.062 23 T CA 0.879 62.948 62.100 -0.051 0.000 1.139 23 T CB -0.504 68.339 68.868 -0.042 0.000 0.883 23 T HN 0.238 nan 8.240 nan 0.000 0.468 24 I N 1.676 122.155 120.570 -0.151 0.000 2.163 24 I HA -0.122 4.048 4.170 0.000 0.000 0.243 24 I C 2.695 178.771 176.117 -0.069 0.000 1.085 24 I CA 0.847 62.055 61.300 -0.153 0.000 1.347 24 I CB -1.369 36.544 38.000 -0.145 0.000 1.044 24 I HN 0.190 nan 8.210 nan 0.000 0.408 25 V N 0.719 120.612 119.914 -0.036 0.000 2.220 25 V HA -0.256 3.864 4.120 0.000 0.000 0.246 25 V C 2.660 178.754 176.094 -0.001 0.000 1.049 25 V CA 1.667 63.961 62.300 -0.010 0.000 1.003 25 V CB -0.784 31.040 31.823 0.002 0.000 0.634 25 V HN 0.190 nan 8.190 nan 0.000 0.444 26 V N 0.983 120.897 119.914 -0.001 0.000 2.546 26 V HA -0.216 3.904 4.120 0.000 0.000 0.254 26 V C 2.501 178.606 176.094 0.019 0.000 1.076 26 V CA 2.124 64.430 62.300 0.010 0.000 1.087 26 V CB -1.424 30.403 31.823 0.007 0.000 0.674 26 V HN 0.650 nan 8.190 nan 0.000 0.470 27 G N -0.711 108.092 108.800 0.004 0.000 2.408 27 G HA2 -0.064 3.896 3.960 0.000 0.000 0.215 27 G HA3 -0.064 3.896 3.960 0.000 0.000 0.215 27 G C 1.756 176.691 174.900 0.059 0.000 1.156 27 G CA 0.802 45.914 45.100 0.019 0.000 0.793 27 G HN 0.585 nan 8.290 nan 0.000 0.535 28 A N 0.871 123.709 122.820 0.030 0.000 1.902 28 A HA 0.060 4.380 4.320 0.000 0.000 0.217 28 A C 2.419 180.081 177.584 0.130 0.000 1.181 28 A CA 1.244 53.321 52.037 0.066 0.000 0.623 28 A CB -0.439 18.572 19.000 0.019 0.000 0.818 28 A HN 0.345 nan 8.150 nan 0.000 0.443 29 L N -0.678 120.595 121.223 0.083 0.000 1.970 29 L HA -0.241 4.099 4.340 0.000 0.000 0.212 29 L C 2.667 179.591 176.870 0.089 0.000 1.071 29 L CA 1.571 56.456 54.840 0.076 0.000 0.751 29 L CB -0.821 41.266 42.059 0.048 0.000 0.889 29 L HN 0.383 nan 8.230 nan 0.000 0.432 30 L N -1.237 120.039 121.223 0.090 0.000 2.017 30 L HA -0.254 4.086 4.340 0.000 0.000 0.208 30 L C 2.627 179.563 176.870 0.111 0.000 1.073 30 L CA 1.297 56.187 54.840 0.083 0.000 0.745 30 L CB -0.678 41.427 42.059 0.076 0.000 0.894 30 L HN 0.146 nan 8.230 nan 0.000 0.432 31 F N 0.944 120.909 119.950 0.025 0.000 2.120 31 F HA -0.269 4.258 4.527 0.000 0.000 0.300 31 F C 2.448 178.301 175.800 0.088 0.000 1.095 31 F CA 1.910 59.932 58.000 0.036 0.000 1.249 31 F CB -0.156 38.835 39.000 -0.015 0.000 0.995 31 F HN 0.108 nan 8.300 nan 0.000 0.480 32 E N 0.059 120.346 120.200 0.146 0.000 1.996 32 E HA -0.286 4.064 4.350 0.000 0.000 0.197 32 E C 2.638 179.239 176.600 0.001 0.000 1.002 32 E CA 1.673 58.127 56.400 0.090 0.000 0.840 32 E CB -0.331 29.449 29.700 0.133 0.000 0.786 32 E HN 0.322 nan 8.360 nan 0.000 0.469 33 R N 0.443 120.953 120.500 0.017 0.000 2.189 33 R HA -0.275 4.065 4.340 0.000 0.000 0.252 33 R C 2.324 178.601 176.300 -0.039 0.000 1.134 33 R CA 2.675 58.773 56.100 -0.003 0.000 0.954 33 R CB -1.948 28.357 30.300 0.008 0.000 0.890 33 R HN 0.435 nan 8.270 nan 0.000 0.443 34 A N -0.558 122.227 122.820 -0.059 0.000 1.858 34 A HA 0.091 4.411 4.320 0.000 0.000 0.216 34 A C 2.297 179.802 177.584 -0.131 0.000 1.190 34 A CA 1.612 53.598 52.037 -0.085 0.000 0.617 34 A CB -0.622 18.333 19.000 -0.075 0.000 0.827 34 A HN 0.740 nan 8.150 nan 0.000 0.443 35 F N 1.363 121.046 119.950 -0.445 0.000 2.095 35 F HA -0.189 4.338 4.527 0.000 0.000 0.298 35 F C 1.927 177.587 175.800 -0.233 0.000 1.104 35 F CA 1.971 59.686 58.000 -0.475 0.000 1.232 35 F CB -0.305 38.158 39.000 -0.894 0.000 0.987 35 F HN 0.264 nan 8.300 nan 0.000 0.475 36 D N 0.140 120.432 120.400 -0.180 0.000 2.095 36 D HA -0.231 4.409 4.640 0.000 0.000 0.192 36 D C 2.245 178.425 176.300 -0.201 0.000 0.990 36 D CA 1.822 55.702 54.000 -0.199 0.000 0.836 36 D CB -0.799 39.966 40.800 -0.058 0.000 0.979 36 D HN 0.434 nan 8.370 nan 0.000 0.447 37 Q N 0.252 119.980 119.800 -0.121 0.000 2.082 37 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 37 Q C 2.287 178.220 176.000 -0.111 0.000 1.002 37 Q CA 1.769 57.520 55.803 -0.086 0.000 0.868 37 Q CB -0.595 28.110 28.738 -0.055 0.000 0.931 37 Q HN 0.333 nan 8.270 nan 0.000 0.414 38 G N 0.705 109.411 108.800 -0.156 0.000 2.480 38 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 38 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 38 G C 1.539 176.323 174.900 -0.194 0.000 1.200 38 G CA 1.350 46.355 45.100 -0.158 0.000 0.782 38 G HN 0.475 nan 8.290 nan 0.000 0.554 39 A N 1.091 123.686 122.820 -0.375 0.000 1.903 39 A HA -0.178 4.142 4.320 0.000 0.000 0.219 39 A C 2.110 179.618 177.584 -0.126 0.000 1.191 39 A CA 2.334 54.161 52.037 -0.349 0.000 0.638 39 A CB -0.691 17.930 19.000 -0.631 0.000 0.823 39 A HN 0.378 nan 8.150 nan 0.000 0.451 40 D N -0.034 120.297 120.400 -0.114 0.000 2.106 40 D HA -0.150 4.490 4.640 0.000 0.000 0.191 40 D C 2.340 178.690 176.300 0.084 0.000 0.997 40 D CA 1.688 55.697 54.000 0.016 0.000 0.834 40 D CB -0.587 40.206 40.800 -0.010 0.000 0.956 40 D HN 0.446 nan 8.370 nan 0.000 0.448 41 A N 1.564 124.400 122.820 0.027 0.000 1.859 41 A HA -0.234 4.086 4.320 0.000 0.000 0.218 41 A C 2.459 180.091 177.584 0.080 0.000 1.209 41 A CA 1.723 53.790 52.037 0.051 0.000 0.639 41 A CB -1.109 17.897 19.000 0.010 0.000 0.835 41 A HN 0.230 nan 8.150 nan 0.000 0.450 42 I N -2.111 118.477 120.570 0.030 0.000 2.091 42 I HA -0.366 3.804 4.170 0.000 0.000 0.240 42 I C 2.491 178.673 176.117 0.108 0.000 1.046 42 I CA 2.453 63.767 61.300 0.024 0.000 1.306 42 I CB -0.732 37.267 38.000 -0.002 0.000 1.018 42 I HN 0.556 nan 8.210 nan 0.000 0.404 43 Y N 1.871 122.172 120.300 0.002 0.000 2.030 43 Y HA -0.317 4.233 4.550 0.000 0.000 0.274 43 Y C 2.627 178.568 175.900 0.067 0.000 1.153 43 Y CA 2.005 60.118 58.100 0.022 0.000 1.115 43 Y CB -0.564 37.889 38.460 -0.013 0.000 0.969 43 Y HN 0.177 nan 8.280 nan 0.000 0.488 44 E N -1.241 118.971 120.200 0.021 0.000 2.130 44 E HA -0.330 4.020 4.350 0.000 0.000 0.196 44 E C 2.238 178.871 176.600 0.056 0.000 0.998 44 E CA 1.294 57.689 56.400 -0.008 0.000 0.806 44 E CB -0.547 29.235 29.700 0.136 0.000 0.738 44 E HN 0.626 nan 8.360 nan 0.000 0.459 45 H N 1.576 120.639 119.070 -0.011 0.000 2.293 45 H HA -0.090 4.466 4.556 0.000 0.000 0.300 45 H C 1.910 177.211 175.328 -0.044 0.000 1.082 45 H CA 1.407 57.447 56.048 -0.013 0.000 1.308 45 H CB -0.204 29.550 29.762 -0.012 0.000 1.375 45 H HN 0.129 nan 8.280 nan 0.000 0.495 46 I N 1.034 121.728 120.570 0.205 0.000 3.164 46 I HA -0.171 3.999 4.170 0.000 0.000 0.278 46 I C 0.482 176.555 176.117 -0.073 0.000 1.320 46 I CA 0.768 62.126 61.300 0.097 0.000 1.422 46 I CB -0.272 37.752 38.000 0.040 0.000 1.066 46 I HN 0.235 nan 8.210 nan 0.000 0.503 47 N N 0.488 119.114 118.700 -0.124 0.000 2.387 47 N HA 0.082 4.822 4.740 0.000 0.000 0.259 47 N C -0.321 175.204 175.510 0.025 0.000 1.369 47 N CA -0.076 52.905 53.050 -0.115 0.000 0.867 47 N CB 0.610 38.934 38.487 -0.271 0.000 1.341 47 N HN 0.155 nan 8.380 nan 0.000 0.495 48 E N 0.526 120.732 120.200 0.010 0.000 2.608 48 E HA -0.019 4.331 4.350 0.000 0.000 0.259 48 E C 1.182 177.835 176.600 0.089 0.000 0.951 48 E CA 0.858 57.262 56.400 0.006 0.000 0.945 48 E CB 0.334 29.909 29.700 -0.208 0.000 0.916 48 E HN 0.541 nan 8.360 nan 0.000 0.477 49 G N 3.647 112.587 108.800 0.233 0.000 2.155 49 G HA2 -0.376 3.584 3.960 0.000 0.000 0.257 49 G HA3 -0.376 3.584 3.960 0.000 0.000 0.257 49 G C 0.869 175.880 174.900 0.185 0.000 0.983 49 G CA 0.966 46.174 45.100 0.180 0.000 0.676 49 G HN 0.526 nan 8.290 nan 0.000 0.528 50 K N -1.307 119.208 120.400 0.192 0.000 2.399 50 K HA 0.359 4.679 4.320 0.000 0.000 0.196 50 K C 0.704 177.309 176.600 0.009 0.000 1.103 50 K CA -0.243 56.082 56.287 0.064 0.000 0.986 50 K CB 0.507 33.021 32.500 0.022 0.000 0.952 50 K HN 0.261 nan 8.250 nan 0.000 0.541 51 L N 0.752 121.896 121.223 -0.131 0.000 2.418 51 L HA 0.062 4.402 4.340 0.000 0.000 0.265 51 L C 1.192 178.031 176.870 -0.052 0.000 1.143 51 L CA 0.064 54.782 54.840 -0.202 0.000 0.809 51 L CB 0.163 41.882 42.059 -0.567 0.000 1.124 51 L HN 0.217 nan 8.230 nan 0.000 0.456 52 W N 2.384 123.616 121.300 -0.113 0.000 2.425 52 W HA -0.168 4.492 4.660 0.000 0.000 0.277 52 W C 1.834 178.326 176.519 -0.045 0.000 1.231 52 W CA 1.291 58.594 57.345 -0.069 0.000 1.248 52 W CB 0.203 29.623 29.460 -0.067 0.000 1.117 52 W HN 0.798 nan 8.180 nan 0.000 0.568 53 K N 0.093 120.463 120.400 -0.051 0.000 2.103 53 K HA -0.252 4.068 4.320 0.000 0.000 0.207 53 K C 1.725 178.313 176.600 -0.019 0.000 1.048 53 K CA 2.026 58.277 56.287 -0.060 0.000 0.930 53 K CB -0.663 31.835 32.500 -0.003 0.000 0.716 53 K HN 0.338 nan 8.250 nan 0.000 0.444 54 H N -0.964 118.042 119.070 -0.108 0.000 2.470 54 H HA 0.021 4.577 4.556 0.000 0.000 0.289 54 H C 1.542 176.772 175.328 -0.163 0.000 1.033 54 H CA 0.454 56.466 56.048 -0.060 0.000 1.331 54 H CB 0.451 30.201 29.762 -0.020 0.000 1.414 54 H HN 0.151 nan 8.280 nan 0.000 0.545 55 I N 0.742 121.119 120.570 -0.322 0.000 3.462 55 I HA -0.102 4.068 4.170 0.000 0.000 0.290 55 I C 2.095 177.567 176.117 -1.076 0.000 1.236 55 I CA 0.425 61.299 61.300 -0.711 0.000 1.418 55 I CB -0.462 37.359 38.000 -0.299 0.000 1.102 55 I HN 0.141 nan 8.210 nan 0.000 0.441 56 K N 1.638 121.317 120.400 -1.201 0.000 2.385 56 K HA -0.264 4.056 4.320 0.000 0.000 0.202 56 K C 1.879 178.180 176.600 -0.498 0.000 1.044 56 K CA 2.155 57.670 56.287 -1.287 0.000 0.933 56 K CB -0.149 31.861 32.500 -0.816 0.000 0.744 56 K HN 0.578 nan 8.250 nan 0.000 0.479 57 H N -1.718 117.213 119.070 -0.233 0.000 2.544 57 H HA 0.140 4.696 4.556 0.000 0.000 0.269 57 H C 0.883 176.093 175.328 -0.196 0.000 0.970 57 H CA 0.481 56.447 56.048 -0.137 0.000 1.219 57 H CB 0.010 29.694 29.762 -0.130 0.000 1.421 57 H HN 0.078 nan 8.280 nan 0.000 0.555 58 K N 0.231 120.396 120.400 -0.392 0.000 2.616 58 K HA -0.031 4.289 4.320 0.000 0.000 0.192 58 K C -0.456 175.415 176.600 -1.216 0.000 1.031 58 K CA 0.605 56.487 56.287 -0.675 0.000 1.004 58 K CB 0.065 32.097 32.500 -0.780 0.000 0.810 58 K HN 0.524 nan 8.250 nan 0.000 0.497 59 Y N -1.053 119.224 120.300 -0.038 0.000 2.890 59 Y HA 0.280 4.830 4.550 0.000 0.000 0.266 59 Y C -0.469 175.434 175.900 0.005 0.000 1.090 59 Y CA -0.750 57.355 58.100 0.008 0.000 1.258 59 Y CB 0.524 39.014 38.460 0.049 0.000 1.346 59 Y HN -0.060 nan 8.280 nan 0.000 0.578 60 E N 0.557 120.800 120.200 0.072 0.000 3.733 60 E HA 0.199 4.550 4.350 0.000 0.000 0.172 60 E C -0.102 176.549 176.600 0.085 0.000 1.032 60 E CA 0.123 56.563 56.400 0.067 0.000 1.532 60 E CB -0.194 29.545 29.700 0.065 0.000 1.149 60 E HN 0.437 nan 8.360 nan 0.000 0.373 61 N N 0.811 119.548 118.700 0.061 0.000 3.655 61 N HA 0.107 4.847 4.740 0.000 0.000 0.307 61 N C -0.101 175.306 175.510 -0.172 0.000 1.864 61 N CA 1.819 54.867 53.050 -0.004 0.000 2.853 61 N CB -0.936 37.522 38.487 -0.048 0.000 0.534 61 N HN 0.788 nan 8.380 nan 0.000 0.835 62 K N 0.000 120.031 120.400 -0.615 0.000 0.000 62 K HA 0.000 4.320 4.320 0.000 0.000 0.000 62 K CA 0.000 55.642 56.287 -1.075 0.000 0.000 62 K CB 0.000 31.979 32.500 -0.868 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000