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 3cwb_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEAS 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 0.000 177.583 177.584 -0.001 0.000 1.274 4 A CA 0.000 52.038 52.037 0.002 0.000 0.836 4 A CB 0.000 19.003 19.000 0.004 0.000 0.831 5 L N 1.809 123.031 121.223 -0.003 0.000 2.042 5 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 5 L C 2.306 179.166 176.870 -0.016 0.000 1.076 5 L CA 1.796 56.628 54.840 -0.013 0.000 0.749 5 L CB -0.263 41.792 42.059 -0.007 0.000 0.893 5 L HN 0.900 nan 8.230 nan 0.000 0.432 6 L N -0.908 120.322 121.223 0.010 0.000 2.046 6 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 6 L C 2.818 179.715 176.870 0.046 0.000 1.077 6 L CA 1.235 56.096 54.840 0.036 0.000 0.747 6 L CB -0.431 41.664 42.059 0.060 0.000 0.896 6 L HN 0.230 nan 8.230 nan 0.000 0.432 7 R N -0.345 120.176 120.500 0.036 0.000 2.062 7 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 7 R C 2.319 178.650 176.300 0.051 0.000 1.136 7 R CA 1.441 57.577 56.100 0.059 0.000 0.948 7 R CB -0.387 29.930 30.300 0.030 0.000 0.845 7 R HN 0.429 nan 8.270 nan 0.000 0.430 8 Q N 0.155 119.955 119.800 0.000 0.000 2.152 8 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 8 Q C 2.164 178.105 176.000 -0.097 0.000 0.985 8 Q CA 1.703 57.486 55.803 -0.033 0.000 0.863 8 Q CB -0.231 28.482 28.738 -0.042 0.000 0.904 8 Q HN 0.377 nan 8.270 nan 0.000 0.422 9 A N 0.552 123.286 122.820 -0.143 0.000 1.845 9 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 9 A C 1.930 179.241 177.584 -0.454 0.000 1.195 9 A CA 1.571 53.386 52.037 -0.369 0.000 0.616 9 A CB -1.142 17.621 19.000 -0.394 0.000 0.832 9 A HN 0.537 nan 8.150 nan 0.000 0.443 10 Y N 0.539 120.674 120.300 -0.275 0.000 2.256 10 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 10 Y C 2.861 178.725 175.900 -0.059 0.000 1.155 10 Y CA 1.815 59.857 58.100 -0.095 0.000 1.203 10 Y CB -0.264 38.216 38.460 0.034 0.000 0.980 10 Y HN 0.319 nan 8.280 nan 0.000 0.530 11 S N -0.346 115.347 115.700 -0.012 0.000 2.335 11 S HA -0.076 4.394 4.470 -0.000 0.000 0.217 11 S C 2.090 176.612 174.600 -0.130 0.000 1.032 11 S CA 1.093 59.273 58.200 -0.033 0.000 0.985 11 S CB -0.736 62.492 63.200 0.047 0.000 0.896 11 S HN 0.568 nan 8.310 nan 0.000 0.445 12 A N -0.004 122.736 122.820 -0.133 0.000 2.208 12 A HA 0.404 4.724 4.320 -0.000 0.000 0.209 12 A C 1.548 179.037 177.584 -0.159 0.000 1.161 12 A CA 0.381 52.343 52.037 -0.124 0.000 0.782 12 A CB -0.157 18.784 19.000 -0.099 0.000 0.816 12 A HN 0.529 nan 8.150 nan 0.000 0.477 13 L N -3.271 117.797 121.223 -0.258 0.000 3.534 13 L HA 0.284 4.624 4.340 -0.000 0.000 0.174 13 L C 1.591 178.424 176.870 -0.062 0.000 1.215 13 L CA -0.027 54.670 54.840 -0.238 0.000 0.857 13 L CB -0.720 41.048 42.059 -0.484 0.000 1.502 13 L HN 0.292 nan 8.230 nan 0.000 0.614 14 F N 1.005 120.875 119.950 -0.134 0.000 2.605 14 F HA -0.148 4.379 4.527 -0.000 0.000 0.296 14 F C 2.483 178.200 175.800 -0.139 0.000 1.146 14 F CA 0.373 58.372 58.000 -0.002 0.000 1.478 14 F CB -0.342 38.681 39.000 0.037 0.000 1.107 14 F HN 0.199 nan 8.300 nan 0.000 0.600 15 R N 1.233 121.603 120.500 -0.216 0.000 2.023 15 R HA 0.093 4.433 4.340 -0.000 0.000 0.217 15 R C 0.743 177.006 176.300 -0.063 0.000 1.255 15 R CA 0.110 56.027 56.100 -0.305 0.000 0.981 15 R CB 0.034 30.074 30.300 -0.433 0.000 0.853 15 R HN -0.008 nan 8.270 nan 0.000 0.463 16 R N 1.631 122.109 120.500 -0.037 0.000 2.473 16 R HA -0.014 4.326 4.340 -0.000 0.000 0.315 16 R C 0.723 177.059 176.300 0.059 0.000 0.972 16 R CA 0.300 56.404 56.100 0.007 0.000 1.047 16 R CB 0.470 30.773 30.300 0.004 0.000 0.932 16 R HN 0.422 nan 8.270 nan 0.000 0.411 17 T N 1.110 115.683 114.554 0.032 0.000 2.822 17 T HA -0.193 4.157 4.350 -0.000 0.000 0.270 17 T C 1.879 176.626 174.700 0.078 0.000 1.064 17 T CA 1.966 64.082 62.100 0.026 0.000 1.131 17 T CB -0.026 68.819 68.868 -0.039 0.000 0.858 17 T HN 0.660 nan 8.240 nan 0.000 0.483 18 S N 2.013 117.747 115.700 0.056 0.000 2.355 18 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 18 S C 2.415 177.062 174.600 0.079 0.000 1.031 18 S CA 1.585 59.818 58.200 0.055 0.000 0.993 18 S CB -1.140 62.078 63.200 0.030 0.000 0.859 18 S HN 0.764 nan 8.310 nan 0.000 0.453 19 T N -0.938 113.663 114.554 0.078 0.000 3.043 19 T HA 0.103 4.453 4.350 -0.000 0.000 0.263 19 T C 1.418 176.186 174.700 0.112 0.000 1.094 19 T CA 0.340 62.479 62.100 0.065 0.000 1.127 19 T CB -0.656 68.225 68.868 0.022 0.000 0.905 19 T HN 0.254 nan 8.240 nan 0.000 0.490 20 F N 3.045 123.010 119.950 0.025 0.000 2.046 20 F HA 0.063 4.590 4.527 -0.000 0.000 0.297 20 F C 2.597 178.424 175.800 0.044 0.000 1.123 20 F CA 1.239 59.279 58.000 0.068 0.000 1.199 20 F CB -1.064 37.960 39.000 0.041 0.000 0.972 20 F HN 0.265 nan 8.300 nan 0.000 0.474 21 A N 0.759 123.832 122.820 0.423 0.000 1.849 21 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 21 A C 2.134 179.778 177.584 0.099 0.000 1.202 21 A CA 1.928 54.121 52.037 0.259 0.000 0.629 21 A CB -1.632 17.470 19.000 0.170 0.000 0.834 21 A HN 0.563 nan 8.150 nan 0.000 0.447 22 L N -0.055 121.212 121.223 0.073 0.000 2.283 22 L HA -0.208 4.132 4.340 -0.000 0.000 0.217 22 L C 2.211 179.084 176.870 0.005 0.000 1.104 22 L CA 2.792 57.651 54.840 0.033 0.000 0.772 22 L CB -0.831 41.244 42.059 0.026 0.000 0.899 22 L HN 0.458 nan 8.230 nan 0.000 0.439 23 T N -1.876 112.665 114.554 -0.022 0.000 2.814 23 T HA -0.064 4.286 4.350 -0.000 0.000 0.254 23 T C 1.886 176.546 174.700 -0.066 0.000 1.037 23 T CA 1.234 63.298 62.100 -0.060 0.000 1.143 23 T CB -0.315 68.488 68.868 -0.108 0.000 0.866 23 T HN 0.162 nan 8.240 nan 0.000 0.431 24 V N 1.854 121.707 119.914 -0.101 0.000 2.370 24 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 24 V C 2.554 178.636 176.094 -0.020 0.000 1.068 24 V CA 1.403 63.658 62.300 -0.075 0.000 1.061 24 V CB -0.978 30.829 31.823 -0.027 0.000 0.656 24 V HN 0.283 nan 8.190 nan 0.000 0.455 25 V N -0.649 119.267 119.914 0.002 0.000 2.221 25 V HA -0.217 3.903 4.120 -0.000 0.000 0.240 25 V C 2.273 178.378 176.094 0.018 0.000 1.041 25 V CA 2.105 64.415 62.300 0.017 0.000 0.991 25 V CB -0.610 31.226 31.823 0.022 0.000 0.634 25 V HN 0.473 nan 8.190 nan 0.000 0.450 26 L N 0.747 121.978 121.223 0.013 0.000 2.187 26 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 26 L C 2.107 178.992 176.870 0.024 0.000 1.100 26 L CA 2.154 57.004 54.840 0.017 0.000 0.765 26 L CB -1.004 41.059 42.059 0.008 0.000 0.904 26 L HN 0.350 nan 8.230 nan 0.000 0.437 27 G N -1.513 107.295 108.800 0.013 0.000 2.496 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.214 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.214 27 G C 1.625 176.562 174.900 0.062 0.000 1.234 27 G CA 0.781 45.894 45.100 0.021 0.000 0.807 27 G HN 0.545 nan 8.290 nan 0.000 0.543 28 A N 0.098 122.945 122.820 0.044 0.000 1.909 28 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 28 A C 2.611 180.290 177.584 0.157 0.000 1.223 28 A CA 2.610 54.707 52.037 0.100 0.000 0.658 28 A CB -1.138 17.895 19.000 0.056 0.000 0.831 28 A HN 0.431 nan 8.150 nan 0.000 0.462 29 V N -0.138 119.833 119.914 0.094 0.000 2.226 29 V HA -0.400 3.720 4.120 -0.000 0.000 0.254 29 V C 2.603 178.751 176.094 0.090 0.000 1.065 29 V CA 2.578 64.926 62.300 0.079 0.000 1.039 29 V CB -0.941 30.913 31.823 0.052 0.000 0.653 29 V HN 0.633 nan 8.190 nan 0.000 0.450 30 L N -1.489 119.789 121.223 0.091 0.000 2.012 30 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 30 L C 2.346 179.285 176.870 0.114 0.000 1.073 30 L CA 2.148 57.039 54.840 0.086 0.000 0.748 30 L CB -0.767 41.342 42.059 0.083 0.000 0.891 30 L HN 0.384 nan 8.230 nan 0.000 0.431 31 F N 0.942 120.908 119.950 0.026 0.000 2.063 31 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 31 F C 2.542 178.391 175.800 0.082 0.000 1.109 31 F CA 2.188 60.209 58.000 0.034 0.000 1.212 31 F CB -0.386 38.605 39.000 -0.015 0.000 0.973 31 F HN 0.161 nan 8.300 nan 0.000 0.480 32 E N 0.341 120.565 120.200 0.040 0.000 2.002 32 E HA -0.345 4.005 4.350 -0.000 0.000 0.205 32 E C 2.522 179.087 176.600 -0.060 0.000 1.020 32 E CA 1.548 57.937 56.400 -0.018 0.000 0.856 32 E CB -0.565 29.183 29.700 0.079 0.000 0.788 32 E HN 0.365 nan 8.360 nan 0.000 0.477 33 R N -0.102 120.393 120.500 -0.009 0.000 2.224 33 R HA -0.330 4.010 4.340 -0.000 0.000 0.255 33 R C 2.246 178.520 176.300 -0.042 0.000 1.130 33 R CA 2.357 58.449 56.100 -0.014 0.000 0.957 33 R CB -0.583 29.721 30.300 0.006 0.000 0.907 33 R HN 0.365 nan 8.270 nan 0.000 0.446 34 A N -0.087 122.698 122.820 -0.059 0.000 1.841 34 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 34 A C 1.975 179.497 177.584 -0.105 0.000 1.195 34 A CA 1.309 53.306 52.037 -0.067 0.000 0.611 34 A CB -0.908 18.068 19.000 -0.039 0.000 0.835 34 A HN 0.491 nan 8.150 nan 0.000 0.443 35 F N 1.628 121.313 119.950 -0.442 0.000 2.043 35 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 35 F C 1.976 177.633 175.800 -0.239 0.000 1.118 35 F CA 2.302 60.025 58.000 -0.461 0.000 1.202 35 F CB -0.557 37.924 39.000 -0.864 0.000 0.965 35 F HN 0.309 nan 8.300 nan 0.000 0.482 36 D N 0.083 120.370 120.400 -0.188 0.000 2.160 36 D HA -0.290 4.350 4.640 -0.000 0.000 0.189 36 D C 2.265 178.433 176.300 -0.219 0.000 1.003 36 D CA 2.082 55.953 54.000 -0.214 0.000 0.846 36 D CB -0.814 39.938 40.800 -0.081 0.000 0.949 36 D HN 0.503 nan 8.370 nan 0.000 0.446 37 Q N 0.028 119.744 119.800 -0.139 0.000 2.062 37 Q HA -0.168 4.172 4.340 -0.000 0.000 0.209 37 Q C 2.308 178.235 176.000 -0.122 0.000 0.996 37 Q CA 1.773 57.518 55.803 -0.097 0.000 0.859 37 Q CB -0.538 28.164 28.738 -0.059 0.000 0.920 37 Q HN 0.362 nan 8.270 nan 0.000 0.415 38 G N 0.515 109.217 108.800 -0.164 0.000 2.587 38 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 38 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 38 G C 1.477 176.259 174.900 -0.196 0.000 1.240 38 G CA 1.344 46.348 45.100 -0.160 0.000 0.794 38 G HN 0.488 nan 8.290 nan 0.000 0.580 39 A N 0.761 123.353 122.820 -0.380 0.000 1.917 39 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 39 A C 2.129 179.636 177.584 -0.129 0.000 1.182 39 A CA 2.388 54.226 52.037 -0.332 0.000 0.633 39 A CB -0.617 18.024 19.000 -0.598 0.000 0.819 39 A HN 0.353 nan 8.150 nan 0.000 0.448 40 D N -0.170 120.156 120.400 -0.124 0.000 2.104 40 D HA -0.088 4.552 4.640 -0.000 0.000 0.194 40 D C 2.323 178.671 176.300 0.080 0.000 0.994 40 D CA 1.679 55.678 54.000 -0.002 0.000 0.830 40 D CB -0.499 40.288 40.800 -0.022 0.000 0.959 40 D HN 0.434 nan 8.370 nan 0.000 0.452 41 A N 0.997 123.832 122.820 0.025 0.000 1.877 41 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 41 A C 2.412 180.044 177.584 0.079 0.000 1.186 41 A CA 0.982 53.052 52.037 0.055 0.000 0.620 41 A CB -0.808 18.201 19.000 0.015 0.000 0.822 41 A HN 0.223 nan 8.150 nan 0.000 0.443 42 I N -1.946 118.642 120.570 0.030 0.000 2.423 42 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 42 I C 2.309 178.503 176.117 0.128 0.000 1.151 42 I CA 1.438 62.751 61.300 0.023 0.000 1.421 42 I CB -0.307 37.691 38.000 -0.004 0.000 1.079 42 I HN 0.443 nan 8.210 nan 0.000 0.431 43 F N 1.799 121.747 119.950 -0.003 0.000 2.123 43 F HA -0.056 4.471 4.527 -0.000 0.000 0.289 43 F C 2.439 178.272 175.800 0.055 0.000 1.099 43 F CA 1.245 59.254 58.000 0.015 0.000 1.234 43 F CB -0.243 38.745 39.000 -0.021 0.000 1.034 43 F HN -0.053 nan 8.300 nan 0.000 0.479 44 E N -0.918 119.340 120.200 0.096 0.000 2.267 44 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 44 E C 1.980 178.616 176.600 0.061 0.000 0.998 44 E CA 1.120 57.528 56.400 0.014 0.000 0.830 44 E CB -0.524 29.249 29.700 0.121 0.000 0.751 44 E HN 0.544 nan 8.360 nan 0.000 0.491 45 H N 0.883 119.940 119.070 -0.022 0.000 2.384 45 H HA 0.053 4.609 4.556 -0.000 0.000 0.300 45 H C 2.009 177.302 175.328 -0.058 0.000 1.057 45 H CA 0.715 56.753 56.048 -0.018 0.000 1.370 45 H CB -0.007 29.751 29.762 -0.006 0.000 1.417 45 H HN 0.143 nan 8.280 nan 0.000 0.527 46 L N 0.760 122.058 121.223 0.125 0.000 2.456 46 L HA -0.068 4.272 4.340 -0.000 0.000 0.224 46 L C 0.342 177.142 176.870 -0.115 0.000 1.148 46 L CA 0.598 55.458 54.840 0.032 0.000 0.825 46 L CB 0.038 42.096 42.059 -0.001 0.000 0.937 46 L HN 0.195 nan 8.230 nan 0.000 0.450 47 N N -0.111 118.466 118.700 -0.204 0.000 2.599 47 N HA 0.094 4.834 4.740 -0.000 0.000 0.309 47 N C -0.509 174.970 175.510 -0.051 0.000 1.743 47 N CA -0.088 52.840 53.050 -0.204 0.000 0.918 47 N CB 0.586 38.822 38.487 -0.419 0.000 1.339 47 N HN 0.105 nan 8.380 nan 0.000 0.493 48 E N -0.029 120.156 120.200 -0.025 0.000 2.413 48 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 48 E C 1.066 177.715 176.600 0.082 0.000 1.015 48 E CA 0.363 56.778 56.400 0.026 0.000 0.916 48 E CB 0.664 30.261 29.700 -0.172 0.000 0.947 48 E HN 0.556 nan 8.360 nan 0.000 0.440 49 G N 3.357 112.296 108.800 0.231 0.000 2.187 49 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 49 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 49 G C 0.762 175.753 174.900 0.153 0.000 1.000 49 G CA 1.138 46.337 45.100 0.163 0.000 0.718 49 G HN 0.531 nan 8.290 nan 0.000 0.519 50 K N -1.190 119.299 120.400 0.148 0.000 2.412 50 K HA 0.383 4.703 4.320 -0.000 0.000 0.202 50 K C 0.964 177.551 176.600 -0.022 0.000 1.102 50 K CA -0.222 56.083 56.287 0.030 0.000 1.027 50 K CB 0.639 33.133 32.500 -0.010 0.000 0.931 50 K HN 0.356 nan 8.250 nan 0.000 0.557 51 L N 1.130 122.258 121.223 -0.158 0.000 2.357 51 L HA 0.166 4.506 4.340 -0.000 0.000 0.273 51 L C 1.131 177.943 176.870 -0.097 0.000 1.080 51 L CA -0.618 54.101 54.840 -0.202 0.000 0.803 51 L CB 0.780 42.569 42.059 -0.450 0.000 1.174 51 L HN 0.310 nan 8.230 nan 0.000 0.443 52 W N 2.905 124.118 121.300 -0.146 0.000 2.341 52 W HA -0.213 4.447 4.660 -0.000 0.000 0.283 52 W C 1.771 178.232 176.519 -0.097 0.000 1.215 52 W CA 1.371 58.652 57.345 -0.107 0.000 1.211 52 W CB 0.224 29.629 29.460 -0.092 0.000 1.131 52 W HN 0.722 nan 8.180 nan 0.000 0.552 53 K N -0.428 119.897 120.400 -0.124 0.000 2.283 53 K HA -0.195 4.125 4.320 -0.000 0.000 0.202 53 K C 1.568 178.096 176.600 -0.120 0.000 1.048 53 K CA 1.488 57.680 56.287 -0.160 0.000 0.948 53 K CB -0.310 32.143 32.500 -0.078 0.000 0.742 53 K HN 0.387 nan 8.250 nan 0.000 0.458 54 H N -1.089 117.856 119.070 -0.209 0.000 2.451 54 H HA 0.056 4.612 4.556 -0.000 0.000 0.294 54 H C 1.719 176.803 175.328 -0.406 0.000 1.028 54 H CA 0.222 56.133 56.048 -0.227 0.000 1.349 54 H CB 0.493 30.173 29.762 -0.136 0.000 1.444 54 H HN 0.066 nan 8.280 nan 0.000 0.538 55 I N 1.431 121.831 120.570 -0.284 0.000 2.500 55 I HA -0.161 4.009 4.170 -0.000 0.000 0.252 55 I C 2.213 177.947 176.117 -0.639 0.000 1.142 55 I CA 0.848 61.925 61.300 -0.371 0.000 1.451 55 I CB -0.714 37.191 38.000 -0.157 0.000 1.093 55 I HN 0.186 nan 8.210 nan 0.000 0.430 56 K N 1.185 121.018 120.400 -0.944 0.000 2.108 56 K HA -0.312 4.008 4.320 -0.000 0.000 0.219 56 K C 2.068 178.424 176.600 -0.407 0.000 1.054 56 K CA 2.669 58.361 56.287 -0.991 0.000 0.945 56 K CB -0.344 31.701 32.500 -0.759 0.000 0.728 56 K HN 0.561 nan 8.250 nan 0.000 0.462 57 H N -0.691 118.274 119.070 -0.175 0.000 2.545 57 H HA 0.042 4.598 4.556 -0.000 0.000 0.282 57 H C 1.085 176.377 175.328 -0.060 0.000 1.020 57 H CA 1.130 57.128 56.048 -0.085 0.000 1.243 57 H CB -0.136 29.581 29.762 -0.076 0.000 1.377 57 H HN 0.191 nan 8.280 nan 0.000 0.581 58 K N -0.417 120.065 120.400 0.136 0.000 2.486 58 K HA -0.018 4.302 4.320 -0.000 0.000 0.194 58 K C 0.097 176.441 176.600 -0.428 0.000 1.033 58 K CA 0.785 57.011 56.287 -0.100 0.000 1.004 58 K CB 0.201 32.524 32.500 -0.295 0.000 0.798 58 K HN 0.439 nan 8.250 nan 0.000 0.495 59 Y N -0.529 119.772 120.300 0.000 0.000 2.460 59 Y HA 0.164 4.714 4.550 -0.000 0.000 0.276 59 Y C 0.154 176.083 175.900 0.047 0.000 1.119 59 Y CA -0.768 57.358 58.100 0.043 0.000 1.181 59 Y CB 0.362 38.881 38.460 0.097 0.000 1.304 59 Y HN -0.170 nan 8.280 nan 0.000 0.536 60 E N 2.715 123.032 120.200 0.196 0.000 1.833 60 E HA 0.238 4.588 4.350 -0.000 0.000 0.258 60 E C 0.159 176.812 176.600 0.089 0.000 1.257 60 E CA 0.011 56.487 56.400 0.127 0.000 1.003 60 E CB 0.174 29.920 29.700 0.076 0.000 1.068 60 E HN 0.293 nan 8.360 nan 0.000 0.422 61 A N 3.332 126.203 122.820 0.084 0.000 2.526 61 A HA 0.184 4.504 4.320 -0.000 0.000 0.267 61 A C 0.527 178.135 177.584 0.040 0.000 1.095 61 A CA 0.216 52.284 52.037 0.051 0.000 0.775 61 A CB -0.084 18.946 19.000 0.050 0.000 1.036 61 A HN 0.524 nan 8.150 nan 0.000 0.510 62 S N 0.000 115.715 115.700 0.025 0.000 0.000 62 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 62 S CA 0.000 58.211 58.200 0.017 0.000 0.000 62 S CB 0.000 63.213 63.200 0.021 0.000 0.000 62 S HN 0.000 nan 8.310 nan 0.000 0.000