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 1bcc_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 0.000 174.699 174.700 -0.002 0.000 1.109 4 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 4 T CB 0.000 68.868 68.868 0.000 0.000 0.612 5 L N 1.087 122.307 121.223 -0.005 0.000 2.131 5 L HA -0.205 4.135 4.340 0.000 0.000 0.247 5 L C 3.246 180.112 176.870 -0.008 0.000 1.112 5 L CA 4.426 59.259 54.840 -0.012 0.000 0.843 5 L CB -2.378 39.679 42.059 -0.002 0.000 0.948 5 L HN 1.351 nan 8.230 nan 0.000 0.444 6 T N -2.219 112.347 114.554 0.020 0.000 2.602 6 T HA -0.307 4.043 4.350 0.000 0.000 0.264 6 T C 2.086 176.820 174.700 0.057 0.000 1.085 6 T CA 3.426 65.558 62.100 0.054 0.000 1.164 6 T CB -1.412 67.491 68.868 0.058 0.000 0.860 6 T HN 1.866 nan 8.240 nan 0.000 0.442 7 A N 2.254 125.095 122.820 0.036 0.000 1.898 7 A HA 0.154 4.474 4.320 0.000 0.000 0.216 7 A C 2.876 180.490 177.584 0.049 0.000 1.181 7 A CA 2.859 54.924 52.037 0.046 0.000 0.620 7 A CB -1.404 17.606 19.000 0.017 0.000 0.819 7 A HN 0.791 nan 8.150 nan 0.000 0.442 8 R N -0.896 119.606 120.500 0.002 0.000 2.083 8 R HA 0.052 4.392 4.340 0.000 0.000 0.237 8 R C 2.638 178.885 176.300 -0.089 0.000 1.137 8 R CA 2.681 58.763 56.100 -0.030 0.000 0.951 8 R CB -2.186 28.090 30.300 -0.041 0.000 0.851 8 R HN 1.177 nan 8.270 nan 0.000 0.434 9 L N -0.371 120.769 121.223 -0.140 0.000 1.963 9 L HA -0.164 4.176 4.340 0.000 0.000 0.220 9 L C 2.646 179.220 176.870 -0.494 0.000 1.076 9 L CA 2.975 57.589 54.840 -0.376 0.000 0.772 9 L CB -1.885 39.974 42.059 -0.334 0.000 0.892 9 L HN 0.718 nan 8.230 nan 0.000 0.435 10 Y N 0.823 120.954 120.300 -0.282 0.000 1.993 10 Y HA -0.297 4.253 4.550 0.000 0.000 0.267 10 Y C 3.073 178.917 175.900 -0.093 0.000 1.155 10 Y CA 3.282 61.331 58.100 -0.086 0.000 1.105 10 Y CB -0.796 37.696 38.460 0.052 0.000 0.960 10 Y HN 0.511 nan 8.280 nan 0.000 0.486 11 S N 0.364 116.120 115.700 0.094 0.000 2.380 11 S HA -0.338 4.132 4.470 0.000 0.000 0.229 11 S C 2.279 176.800 174.600 -0.132 0.000 1.050 11 S CA 3.590 61.792 58.200 0.003 0.000 1.100 11 S CB -1.728 61.513 63.200 0.068 0.000 0.984 11 S HN 0.791 nan 8.310 nan 0.000 0.434 12 L N -1.233 119.899 121.223 -0.151 0.000 2.131 12 L HA 0.472 4.812 4.340 0.000 0.000 0.206 12 L C 2.556 179.300 176.870 -0.212 0.000 1.087 12 L CA 1.854 56.599 54.840 -0.158 0.000 0.767 12 L CB -1.269 40.707 42.059 -0.138 0.000 0.917 12 L HN 0.492 nan 8.230 nan 0.000 0.441 13 L N -2.592 118.408 121.223 -0.372 0.000 2.467 13 L HA 0.311 4.651 4.340 0.000 0.000 0.213 13 L C 1.996 178.759 176.870 -0.178 0.000 1.053 13 L CA 0.841 55.441 54.840 -0.400 0.000 0.847 13 L CB -0.366 41.276 42.059 -0.695 0.000 1.075 13 L HN 0.336 nan 8.230 nan 0.000 0.479 14 F N -1.018 118.826 119.950 -0.176 0.000 2.721 14 F HA 0.294 4.821 4.527 0.000 0.000 0.301 14 F C 2.334 178.015 175.800 -0.199 0.000 1.096 14 F CA -0.234 57.708 58.000 -0.097 0.000 1.308 14 F CB -0.655 38.335 39.000 -0.016 0.000 1.086 14 F HN -0.027 nan 8.300 nan 0.000 0.587 15 R N 1.079 121.390 120.500 -0.315 0.000 2.057 15 R HA 0.009 4.349 4.340 0.000 0.000 0.229 15 R C 0.454 176.699 176.300 -0.093 0.000 1.136 15 R CA 0.836 56.705 56.100 -0.384 0.000 0.952 15 R CB 0.095 30.121 30.300 -0.456 0.000 0.848 15 R HN 0.063 nan 8.270 nan 0.000 0.430 16 R N 0.520 120.995 120.500 -0.041 0.000 2.234 16 R HA 0.110 4.450 4.340 0.000 0.000 0.324 16 R C 0.959 177.297 176.300 0.064 0.000 1.054 16 R CA -0.078 56.026 56.100 0.008 0.000 0.912 16 R CB 1.305 31.604 30.300 -0.002 0.000 1.030 16 R HN 0.130 nan 8.270 nan 0.000 0.455 17 T N 0.443 115.021 114.554 0.040 0.000 2.760 17 T HA -0.268 4.082 4.350 0.000 0.000 0.269 17 T C 1.862 176.607 174.700 0.075 0.000 1.047 17 T CA 2.037 64.157 62.100 0.034 0.000 1.139 17 T CB -0.087 68.772 68.868 -0.015 0.000 0.855 17 T HN 0.607 nan 8.240 nan 0.000 0.471 18 S N 0.612 116.346 115.700 0.057 0.000 2.343 18 S HA -0.167 4.303 4.470 0.000 0.000 0.219 18 S C 2.260 176.912 174.600 0.086 0.000 1.033 18 S CA 2.003 60.237 58.200 0.057 0.000 1.014 18 S CB -0.864 62.355 63.200 0.031 0.000 0.915 18 S HN 0.578 nan 8.310 nan 0.000 0.435 19 T N 1.705 116.306 114.554 0.079 0.000 2.720 19 T HA -0.094 4.256 4.350 0.000 0.000 0.268 19 T C 1.365 176.147 174.700 0.137 0.000 1.037 19 T CA 1.559 63.701 62.100 0.070 0.000 1.144 19 T CB -0.653 68.229 68.868 0.024 0.000 0.864 19 T HN 0.453 nan 8.240 nan 0.000 0.444 20 F N 2.404 122.389 119.950 0.059 0.000 2.025 20 F HA -0.116 4.411 4.527 0.000 0.000 0.297 20 F C 2.581 178.415 175.800 0.057 0.000 1.132 20 F CA 1.250 59.311 58.000 0.102 0.000 1.191 20 F CB -1.067 37.967 39.000 0.056 0.000 0.963 20 F HN 0.158 nan 8.300 nan 0.000 0.481 21 A N 0.178 123.253 122.820 0.425 0.000 1.892 21 A HA -0.247 4.073 4.320 0.000 0.000 0.218 21 A C 2.138 179.807 177.584 0.141 0.000 1.188 21 A CA 1.962 54.154 52.037 0.257 0.000 0.631 21 A CB -1.462 17.622 19.000 0.140 0.000 0.822 21 A HN 0.523 nan 8.150 nan 0.000 0.447 22 L N 0.474 121.759 121.223 0.102 0.000 2.127 22 L HA -0.128 4.212 4.340 0.000 0.000 0.211 22 L C 2.512 179.404 176.870 0.037 0.000 1.089 22 L CA 2.769 57.643 54.840 0.057 0.000 0.757 22 L CB -0.701 41.382 42.059 0.040 0.000 0.899 22 L HN 0.602 nan 8.230 nan 0.000 0.434 23 T N -4.540 110.028 114.554 0.023 0.000 3.081 23 T HA 0.069 4.419 4.350 0.000 0.000 0.250 23 T C 1.777 176.465 174.700 -0.020 0.000 1.100 23 T CA 0.135 62.229 62.100 -0.011 0.000 1.038 23 T CB -0.278 68.567 68.868 -0.038 0.000 0.962 23 T HN 0.155 nan 8.240 nan 0.000 0.516 24 I N 1.235 121.809 120.570 0.007 0.000 2.617 24 I HA 0.036 4.206 4.170 0.000 0.000 0.256 24 I C 2.332 178.468 176.117 0.031 0.000 1.167 24 I CA 0.506 61.817 61.300 0.020 0.000 1.469 24 I CB -0.622 37.446 38.000 0.114 0.000 1.098 24 I HN 0.209 nan 8.210 nan 0.000 0.436 25 V N 0.225 120.164 119.914 0.041 0.000 2.278 25 V HA -0.133 3.987 4.120 0.000 0.000 0.238 25 V C 2.535 178.654 176.094 0.041 0.000 1.039 25 V CA 0.982 63.307 62.300 0.042 0.000 1.017 25 V CB -0.587 31.261 31.823 0.041 0.000 0.657 25 V HN 0.085 nan 8.190 nan 0.000 0.462 26 V N 1.426 121.360 119.914 0.033 0.000 2.439 26 V HA -0.259 3.861 4.120 0.000 0.000 0.253 26 V C 2.568 178.688 176.094 0.043 0.000 1.074 26 V CA 2.280 64.600 62.300 0.033 0.000 1.076 26 V CB -1.531 30.305 31.823 0.021 0.000 0.664 26 V HN 0.657 nan 8.190 nan 0.000 0.461 27 G N -0.839 107.982 108.800 0.034 0.000 2.422 27 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 27 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 27 G C 1.712 176.664 174.900 0.086 0.000 1.140 27 G CA 0.930 46.055 45.100 0.042 0.000 0.775 27 G HN 0.618 nan 8.290 nan 0.000 0.545 28 A N 0.746 123.613 122.820 0.080 0.000 1.872 28 A HA 0.172 4.492 4.320 0.000 0.000 0.214 28 A C 2.407 180.089 177.584 0.163 0.000 1.187 28 A CA 1.024 53.138 52.037 0.129 0.000 0.614 28 A CB -0.443 18.608 19.000 0.086 0.000 0.826 28 A HN 0.310 nan 8.150 nan 0.000 0.442 29 L N -0.442 120.844 121.223 0.106 0.000 1.990 29 L HA -0.263 4.077 4.340 0.000 0.000 0.213 29 L C 2.635 179.564 176.870 0.097 0.000 1.072 29 L CA 1.620 56.513 54.840 0.088 0.000 0.755 29 L CB -0.823 41.272 42.059 0.060 0.000 0.889 29 L HN 0.380 nan 8.230 nan 0.000 0.432 30 L N -1.478 119.806 121.223 0.103 0.000 2.083 30 L HA -0.241 4.099 4.340 0.000 0.000 0.209 30 L C 2.572 179.527 176.870 0.141 0.000 1.083 30 L CA 1.160 56.060 54.840 0.100 0.000 0.752 30 L CB -0.586 41.528 42.059 0.091 0.000 0.899 30 L HN 0.160 nan 8.230 nan 0.000 0.433 31 F N 0.903 120.880 119.950 0.045 0.000 2.146 31 F HA -0.202 4.325 4.527 0.000 0.000 0.298 31 F C 2.462 178.332 175.800 0.117 0.000 1.096 31 F CA 1.722 59.759 58.000 0.061 0.000 1.275 31 F CB -0.171 38.840 39.000 0.018 0.000 1.008 31 F HN 0.092 nan 8.300 nan 0.000 0.480 32 E N 0.278 120.539 120.200 0.101 0.000 2.000 32 E HA -0.320 4.030 4.350 0.000 0.000 0.199 32 E C 2.617 179.192 176.600 -0.042 0.000 1.011 32 E CA 1.999 58.415 56.400 0.028 0.000 0.836 32 E CB -0.315 29.441 29.700 0.094 0.000 0.778 32 E HN 0.318 nan 8.360 nan 0.000 0.462 33 R N 0.324 120.821 120.500 -0.005 0.000 2.159 33 R HA -0.235 4.105 4.340 0.000 0.000 0.252 33 R C 2.339 178.610 176.300 -0.048 0.000 1.144 33 R CA 2.580 58.670 56.100 -0.018 0.000 0.961 33 R CB -1.874 28.430 30.300 0.006 0.000 0.877 33 R HN 0.452 nan 8.270 nan 0.000 0.444 34 A N -0.868 121.920 122.820 -0.054 0.000 1.897 34 A HA 0.177 4.497 4.320 0.000 0.000 0.215 34 A C 2.243 179.763 177.584 -0.106 0.000 1.181 34 A CA 1.355 53.357 52.037 -0.058 0.000 0.620 34 A CB -0.431 18.560 19.000 -0.015 0.000 0.821 34 A HN 0.682 nan 8.150 nan 0.000 0.443 35 F N 1.419 121.114 119.950 -0.425 0.000 2.234 35 F HA -0.123 4.404 4.527 0.000 0.000 0.299 35 F C 1.720 177.367 175.800 -0.255 0.000 1.087 35 F CA 1.534 59.243 58.000 -0.485 0.000 1.340 35 F CB -0.161 38.223 39.000 -1.027 0.000 1.031 35 F HN 0.248 nan 8.300 nan 0.000 0.500 36 D N 0.069 120.268 120.400 -0.333 0.000 2.077 36 D HA -0.188 4.452 4.640 0.000 0.000 0.197 36 D C 2.211 178.352 176.300 -0.264 0.000 0.983 36 D CA 1.453 55.252 54.000 -0.334 0.000 0.841 36 D CB -0.769 39.938 40.800 -0.154 0.000 0.992 36 D HN 0.378 nan 8.370 nan 0.000 0.450 37 Q N 0.497 120.205 119.800 -0.153 0.000 2.028 37 Q HA -0.215 4.125 4.340 0.000 0.000 0.213 37 Q C 2.321 178.252 176.000 -0.115 0.000 1.017 37 Q CA 1.856 57.600 55.803 -0.098 0.000 0.875 37 Q CB -0.774 27.927 28.738 -0.060 0.000 0.962 37 Q HN 0.332 nan 8.270 nan 0.000 0.413 38 G N 0.658 109.377 108.800 -0.134 0.000 2.529 38 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 38 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 38 G C 1.524 176.332 174.900 -0.155 0.000 1.177 38 G CA 1.602 46.632 45.100 -0.117 0.000 0.773 38 G HN 0.494 nan 8.290 nan 0.000 0.573 39 A N 0.878 123.504 122.820 -0.323 0.000 1.858 39 A HA -0.079 4.241 4.320 0.000 0.000 0.216 39 A C 2.122 179.641 177.584 -0.108 0.000 1.190 39 A CA 2.092 53.949 52.037 -0.300 0.000 0.617 39 A CB -0.636 18.005 19.000 -0.599 0.000 0.827 39 A HN 0.342 nan 8.150 nan 0.000 0.443 40 D N 0.155 120.488 120.400 -0.112 0.000 2.127 40 D HA -0.208 4.432 4.640 0.000 0.000 0.190 40 D C 2.309 178.661 176.300 0.087 0.000 1.000 40 D CA 1.807 55.816 54.000 0.014 0.000 0.839 40 D CB -0.568 40.225 40.800 -0.012 0.000 0.955 40 D HN 0.418 nan 8.370 nan 0.000 0.446 41 A N 1.493 124.331 122.820 0.031 0.000 1.870 41 A HA -0.247 4.073 4.320 0.000 0.000 0.219 41 A C 2.470 180.102 177.584 0.080 0.000 1.224 41 A CA 1.800 53.866 52.037 0.049 0.000 0.650 41 A CB -1.117 17.886 19.000 0.005 0.000 0.836 41 A HN 0.256 nan 8.150 nan 0.000 0.454 42 I N -2.174 118.425 120.570 0.048 0.000 2.194 42 I HA -0.318 3.852 4.170 0.000 0.000 0.246 42 I C 2.479 178.671 176.117 0.125 0.000 1.093 42 I CA 2.169 63.507 61.300 0.063 0.000 1.355 42 I CB -0.540 37.485 38.000 0.041 0.000 1.046 42 I HN 0.582 nan 8.210 nan 0.000 0.413 43 Y N 1.984 122.294 120.300 0.018 0.000 2.062 43 Y HA -0.300 4.250 4.550 0.000 0.000 0.272 43 Y C 2.550 178.488 175.900 0.064 0.000 1.117 43 Y CA 1.876 59.993 58.100 0.028 0.000 1.095 43 Y CB -0.634 37.824 38.460 -0.004 0.000 0.985 43 Y HN 0.129 nan 8.280 nan 0.000 0.479 44 E N -0.984 119.235 120.200 0.032 0.000 2.108 44 E HA -0.370 3.980 4.350 0.000 0.000 0.203 44 E C 2.288 178.896 176.600 0.014 0.000 1.022 44 E CA 1.576 57.978 56.400 0.003 0.000 0.823 44 E CB -0.605 29.201 29.700 0.178 0.000 0.744 44 E HN 0.611 nan 8.360 nan 0.000 0.456 45 H N 1.085 120.145 119.070 -0.018 0.000 2.387 45 H HA -0.101 4.455 4.556 0.000 0.000 0.299 45 H C 1.836 177.135 175.328 -0.048 0.000 1.099 45 H CA 1.312 57.349 56.048 -0.019 0.000 1.315 45 H CB -0.070 29.682 29.762 -0.015 0.000 1.380 45 H HN 0.178 nan 8.280 nan 0.000 0.513 46 I N 0.770 121.353 120.570 0.022 0.000 3.334 46 I HA -0.133 4.037 4.170 0.000 0.000 0.282 46 I C 0.330 176.345 176.117 -0.169 0.000 1.313 46 I CA 0.552 61.826 61.300 -0.042 0.000 1.396 46 I CB -0.174 37.810 38.000 -0.026 0.000 1.054 46 I HN 0.163 nan 8.210 nan 0.000 0.495 47 N N 1.170 119.743 118.700 -0.212 0.000 2.610 47 N HA 0.126 4.866 4.740 0.000 0.000 0.307 47 N C -0.353 175.120 175.510 -0.062 0.000 1.813 47 N CA -0.068 52.869 53.050 -0.189 0.000 0.901 47 N CB 0.642 38.935 38.487 -0.323 0.000 1.354 47 N HN 0.154 nan 8.380 nan 0.000 0.491 48 E N -0.010 120.160 120.200 -0.051 0.000 2.442 48 E HA 0.069 4.419 4.350 0.000 0.000 0.262 48 E C 1.170 177.858 176.600 0.147 0.000 1.004 48 E CA 0.523 56.964 56.400 0.069 0.000 0.928 48 E CB 0.620 30.250 29.700 -0.116 0.000 0.937 48 E HN 0.547 nan 8.360 nan 0.000 0.446 49 G N 3.170 112.218 108.800 0.413 0.000 2.186 49 G HA2 -0.387 3.573 3.960 0.000 0.000 0.266 49 G HA3 -0.387 3.573 3.960 0.000 0.000 0.266 49 G C 0.915 175.857 174.900 0.071 0.000 0.982 49 G CA 1.251 46.482 45.100 0.218 0.000 0.670 49 G HN 0.524 nan 8.290 nan 0.000 0.533 50 K N -1.371 119.004 120.400 -0.042 0.000 2.287 50 K HA 0.339 4.659 4.320 0.000 0.000 0.199 50 K C 0.830 177.327 176.600 -0.171 0.000 1.061 50 K CA -0.168 56.059 56.287 -0.099 0.000 0.976 50 K CB 0.338 32.781 32.500 -0.096 0.000 0.898 50 K HN 0.238 nan 8.250 nan 0.000 0.492 51 L N 1.401 122.361 121.223 -0.438 0.000 2.439 51 L HA -0.025 4.315 4.340 0.000 0.000 0.269 51 L C 1.212 177.972 176.870 -0.184 0.000 1.179 51 L CA 0.289 54.908 54.840 -0.368 0.000 0.828 51 L CB 0.130 41.830 42.059 -0.598 0.000 1.106 51 L HN 0.286 nan 8.230 nan 0.000 0.467 52 W N 3.168 124.368 121.300 -0.166 0.000 2.342 52 W HA -0.226 4.434 4.660 0.000 0.000 0.297 52 W C 1.836 178.329 176.519 -0.043 0.000 1.213 52 W CA 1.608 58.896 57.345 -0.095 0.000 1.251 52 W CB 0.105 29.517 29.460 -0.080 0.000 1.136 52 W HN 0.797 nan 8.180 nan 0.000 0.526 53 K N -0.090 120.367 120.400 0.096 0.000 2.293 53 K HA -0.260 4.060 4.320 0.000 0.000 0.204 53 K C 1.645 178.300 176.600 0.092 0.000 1.045 53 K CA 2.052 58.396 56.287 0.096 0.000 0.933 53 K CB -0.527 32.108 32.500 0.225 0.000 0.736 53 K HN 0.431 nan 8.250 nan 0.000 0.463 54 H N -1.158 117.814 119.070 -0.164 0.000 2.451 54 H HA 0.049 4.605 4.556 0.000 0.000 0.294 54 H C 1.699 176.801 175.328 -0.377 0.000 1.028 54 H CA 0.246 56.186 56.048 -0.180 0.000 1.349 54 H CB 0.419 30.127 29.762 -0.091 0.000 1.444 54 H HN 0.106 nan 8.280 nan 0.000 0.538 55 I N 1.592 121.989 120.570 -0.288 0.000 3.059 55 I HA -0.117 4.053 4.170 0.000 0.000 0.270 55 I C 2.223 177.921 176.117 -0.699 0.000 1.238 55 I CA 0.642 61.703 61.300 -0.397 0.000 1.478 55 I CB -0.678 37.233 38.000 -0.149 0.000 1.097 55 I HN 0.196 nan 8.210 nan 0.000 0.455 56 K N 1.621 121.424 120.400 -0.995 0.000 2.030 56 K HA -0.314 4.006 4.320 0.000 0.000 0.222 56 K C 2.272 178.574 176.600 -0.496 0.000 1.056 56 K CA 2.759 58.406 56.287 -1.067 0.000 0.957 56 K CB -0.347 31.687 32.500 -0.777 0.000 0.727 56 K HN 0.484 nan 8.250 nan 0.000 0.452 57 H N 0.051 119.001 119.070 -0.200 0.000 2.357 57 H HA -0.130 4.426 4.556 0.000 0.000 0.296 57 H C 1.602 176.842 175.328 -0.146 0.000 1.108 57 H CA 2.001 57.974 56.048 -0.125 0.000 1.273 57 H CB -0.582 29.116 29.762 -0.106 0.000 1.367 57 H HN 0.287 nan 8.280 nan 0.000 0.498 58 K N -0.080 120.329 120.400 0.014 0.000 2.127 58 K HA -0.213 4.107 4.320 0.000 0.000 0.208 58 K C 1.401 177.693 176.600 -0.513 0.000 1.047 58 K CA 2.137 58.250 56.287 -0.289 0.000 0.927 58 K CB -0.257 31.823 32.500 -0.699 0.000 0.716 58 K HN 0.478 nan 8.250 nan 0.000 0.450 59 Y N -0.214 120.052 120.300 -0.056 0.000 2.507 59 Y HA 0.133 4.683 4.550 0.000 0.000 0.263 59 Y C 1.080 176.993 175.900 0.022 0.000 1.093 59 Y CA -0.149 57.952 58.100 0.002 0.000 1.285 59 Y CB 0.375 38.861 38.460 0.045 0.000 1.115 59 Y HN -0.105 nan 8.280 nan 0.000 0.533 60 E N 2.114 122.391 120.200 0.129 0.000 2.127 60 E HA 0.258 4.608 4.350 0.000 0.000 0.262 60 E C 0.708 177.342 176.600 0.057 0.000 1.144 60 E CA 0.761 57.221 56.400 0.100 0.000 1.144 60 E CB -1.038 28.713 29.700 0.085 0.000 1.297 60 E HN 0.608 nan 8.360 nan 0.000 0.469 61 N N 0.338 119.062 118.700 0.039 0.000 2.565 61 N HA -0.373 4.367 4.740 0.000 0.000 0.211 61 N C 0.952 176.449 175.510 -0.022 0.000 0.643 61 N CA 2.506 55.561 53.050 0.008 0.000 1.644 61 N CB -1.941 36.553 38.487 0.010 0.000 1.614 61 N HN 0.887 nan 8.380 nan 0.000 0.371 62 K N 0.000 120.388 120.400 -0.020 0.000 0.000 62 K HA 0.000 4.320 4.320 0.000 0.000 0.000 62 K CA 0.000 56.252 56.287 -0.058 0.000 0.000 62 K CB 0.000 32.447 32.500 -0.088 0.000 0.000 62 K HN 0.000 nan 8.250 nan 0.000 0.000