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 3l71_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE 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 0.000 177.596 177.584 0.020 0.000 1.274 4 A CA 0.000 52.047 52.037 0.017 0.000 0.836 4 A CB 0.000 19.011 19.000 0.018 0.000 0.831 5 L N 2.178 123.414 121.223 0.022 0.000 2.056 5 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 5 L C 2.250 179.142 176.870 0.036 0.000 1.078 5 L CA 1.442 56.294 54.840 0.021 0.000 0.749 5 L CB -0.357 41.717 42.059 0.024 0.000 0.901 5 L HN 0.854 nan 8.230 nan 0.000 0.433 6 L N -0.636 120.622 121.223 0.060 0.000 2.046 6 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 6 L C 2.822 179.762 176.870 0.117 0.000 1.077 6 L CA 1.316 56.218 54.840 0.102 0.000 0.747 6 L CB -0.532 41.581 42.059 0.090 0.000 0.896 6 L HN 0.231 nan 8.230 nan 0.000 0.432 7 R N -0.300 120.247 120.500 0.078 0.000 2.066 7 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 7 R C 2.384 178.747 176.300 0.104 0.000 1.131 7 R CA 1.273 57.431 56.100 0.098 0.000 0.955 7 R CB -0.249 30.083 30.300 0.053 0.000 0.851 7 R HN 0.459 nan 8.270 nan 0.000 0.432 8 Q N 0.101 119.924 119.800 0.039 0.000 2.050 8 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 8 Q C 2.246 178.201 176.000 -0.076 0.000 0.980 8 Q CA 1.617 57.416 55.803 -0.008 0.000 0.840 8 Q CB -0.210 28.515 28.738 -0.022 0.000 0.898 8 Q HN 0.350 nan 8.270 nan 0.000 0.424 9 A N 0.627 123.383 122.820 -0.107 0.000 1.865 9 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 9 A C 1.958 179.256 177.584 -0.477 0.000 1.191 9 A CA 1.674 53.504 52.037 -0.345 0.000 0.623 9 A CB -1.086 17.765 19.000 -0.248 0.000 0.826 9 A HN 0.521 nan 8.150 nan 0.000 0.444 10 Y N 1.283 121.461 120.300 -0.203 0.000 2.070 10 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 10 Y C 2.807 178.675 175.900 -0.053 0.000 1.148 10 Y CA 2.062 60.150 58.100 -0.020 0.000 1.125 10 Y CB -0.585 37.935 38.460 0.101 0.000 0.975 10 Y HN 0.298 nan 8.280 nan 0.000 0.492 11 S N 0.274 115.951 115.700 -0.037 0.000 2.353 11 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 11 S C 2.222 176.714 174.600 -0.179 0.000 1.035 11 S CA 1.356 59.491 58.200 -0.108 0.000 1.025 11 S CB -0.907 62.308 63.200 0.026 0.000 0.902 11 S HN 0.654 nan 8.310 nan 0.000 0.440 12 A N 0.661 123.375 122.820 -0.176 0.000 1.898 12 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 12 A C 2.022 179.475 177.584 -0.218 0.000 1.183 12 A CA 0.967 52.902 52.037 -0.170 0.000 0.622 12 A CB -0.365 18.546 19.000 -0.148 0.000 0.824 12 A HN 0.446 nan 8.150 nan 0.000 0.444 13 L N -2.978 118.020 121.223 -0.375 0.000 2.347 13 L HA 0.221 4.561 4.340 -0.000 0.000 0.196 13 L C 2.087 178.872 176.870 -0.142 0.000 1.072 13 L CA 0.431 55.039 54.840 -0.387 0.000 0.817 13 L CB -0.555 41.077 42.059 -0.712 0.000 1.029 13 L HN 0.347 nan 8.230 nan 0.000 0.478 14 F N 0.021 119.944 119.950 -0.044 0.000 2.780 14 F HA 0.109 4.636 4.527 -0.000 0.000 0.299 14 F C 2.604 178.347 175.800 -0.094 0.000 1.146 14 F CA -0.120 57.941 58.000 0.102 0.000 1.428 14 F CB -0.058 39.053 39.000 0.184 0.000 1.115 14 F HN -0.030 nan 8.300 nan 0.000 0.583 15 R N 1.366 121.722 120.500 -0.241 0.000 2.060 15 R HA -0.009 4.331 4.340 -0.000 0.000 0.225 15 R C 1.207 177.454 176.300 -0.089 0.000 1.155 15 R CA 0.576 56.474 56.100 -0.337 0.000 0.930 15 R CB -0.052 29.960 30.300 -0.481 0.000 0.829 15 R HN 0.037 nan 8.270 nan 0.000 0.433 16 R N 0.628 121.096 120.500 -0.053 0.000 2.347 16 R HA 0.024 4.364 4.340 -0.000 0.000 0.304 16 R C 0.317 176.647 176.300 0.049 0.000 1.072 16 R CA 0.219 56.316 56.100 -0.006 0.000 0.980 16 R CB 1.033 31.326 30.300 -0.011 0.000 0.986 16 R HN 0.225 nan 8.270 nan 0.000 0.448 17 T N 1.777 116.350 114.554 0.032 0.000 2.760 17 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 17 T C 1.825 176.585 174.700 0.100 0.000 1.047 17 T CA 2.017 64.144 62.100 0.045 0.000 1.139 17 T CB -0.180 68.678 68.868 -0.016 0.000 0.855 17 T HN 0.811 nan 8.240 nan 0.000 0.471 18 S N 2.102 117.841 115.700 0.065 0.000 2.356 18 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 18 S C 2.337 176.986 174.600 0.081 0.000 1.032 18 S CA 1.790 60.027 58.200 0.061 0.000 1.005 18 S CB -1.303 61.916 63.200 0.031 0.000 0.867 18 S HN 0.712 nan 8.310 nan 0.000 0.449 19 T N -1.331 113.268 114.554 0.075 0.000 2.915 19 T HA 0.024 4.374 4.350 -0.000 0.000 0.269 19 T C 1.470 176.237 174.700 0.112 0.000 1.071 19 T CA 0.877 63.011 62.100 0.057 0.000 1.132 19 T CB -0.805 68.068 68.868 0.008 0.000 0.878 19 T HN 0.349 nan 8.240 nan 0.000 0.479 20 F N 2.554 122.531 119.950 0.045 0.000 2.186 20 F HA 0.266 4.793 4.527 -0.000 0.000 0.299 20 F C 2.510 178.350 175.800 0.067 0.000 1.090 20 F CA 0.509 58.573 58.000 0.107 0.000 1.307 20 F CB -0.661 38.397 39.000 0.096 0.000 1.019 20 F HN 0.258 nan 8.300 nan 0.000 0.489 21 A N -0.018 122.986 122.820 0.308 0.000 1.929 21 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 21 A C 2.087 179.712 177.584 0.068 0.000 1.176 21 A CA 1.351 53.502 52.037 0.190 0.000 0.628 21 A CB -1.130 17.956 19.000 0.143 0.000 0.816 21 A HN 0.446 nan 8.150 nan 0.000 0.444 22 L N -0.333 120.920 121.223 0.050 0.000 2.131 22 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 22 L C 2.466 179.327 176.870 -0.015 0.000 1.092 22 L CA 2.353 57.202 54.840 0.015 0.000 0.759 22 L CB -0.480 41.585 42.059 0.011 0.000 0.903 22 L HN 0.354 nan 8.230 nan 0.000 0.435 23 T N -1.631 112.895 114.554 -0.046 0.000 2.821 23 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 23 T C 1.892 176.531 174.700 -0.102 0.000 1.046 23 T CA 1.427 63.477 62.100 -0.083 0.000 1.139 23 T CB -0.130 68.667 68.868 -0.119 0.000 0.871 23 T HN 0.159 nan 8.240 nan 0.000 0.454 24 V N 1.053 120.888 119.914 -0.132 0.000 2.358 24 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 24 V C 2.576 178.644 176.094 -0.044 0.000 1.047 24 V CA 1.163 63.398 62.300 -0.109 0.000 1.035 24 V CB -0.553 31.229 31.823 -0.067 0.000 0.658 24 V HN 0.297 nan 8.190 nan 0.000 0.452 25 V N -0.354 119.551 119.914 -0.016 0.000 2.229 25 V HA -0.223 3.897 4.120 -0.000 0.000 0.243 25 V C 2.367 178.466 176.094 0.008 0.000 1.042 25 V CA 2.093 64.395 62.300 0.003 0.000 1.000 25 V CB -0.602 31.228 31.823 0.012 0.000 0.637 25 V HN 0.491 nan 8.190 nan 0.000 0.446 26 L N 1.269 122.494 121.223 0.002 0.000 2.127 26 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 26 L C 2.251 179.134 176.870 0.020 0.000 1.089 26 L CA 2.355 57.201 54.840 0.010 0.000 0.757 26 L CB -1.211 40.848 42.059 0.000 0.000 0.899 26 L HN 0.312 nan 8.230 nan 0.000 0.434 27 G N -1.486 107.317 108.800 0.006 0.000 2.408 27 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 27 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 27 G C 1.576 176.514 174.900 0.065 0.000 1.150 27 G CA 0.669 45.782 45.100 0.021 0.000 0.776 27 G HN 0.602 nan 8.290 nan 0.000 0.542 28 A N 0.229 123.073 122.820 0.041 0.000 1.897 28 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 28 A C 2.573 180.238 177.584 0.134 0.000 1.181 28 A CA 1.582 53.669 52.037 0.082 0.000 0.620 28 A CB -0.612 18.406 19.000 0.030 0.000 0.821 28 A HN 0.217 nan 8.150 nan 0.000 0.443 29 V N 0.305 120.269 119.914 0.084 0.000 2.332 29 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 29 V C 2.540 178.685 176.094 0.085 0.000 1.055 29 V CA 2.103 64.448 62.300 0.074 0.000 1.038 29 V CB -0.755 31.096 31.823 0.047 0.000 0.651 29 V HN 0.563 nan 8.190 nan 0.000 0.450 30 L N -1.627 119.652 121.223 0.095 0.000 2.131 30 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 30 L C 2.337 179.283 176.870 0.126 0.000 1.087 30 L CA 1.419 56.313 54.840 0.090 0.000 0.767 30 L CB -0.575 41.532 42.059 0.079 0.000 0.917 30 L HN 0.355 nan 8.230 nan 0.000 0.441 31 F N 1.156 121.123 119.950 0.029 0.000 2.134 31 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 31 F C 2.498 178.353 175.800 0.091 0.000 1.097 31 F CA 1.798 59.825 58.000 0.044 0.000 1.264 31 F CB -0.076 38.921 39.000 -0.005 0.000 1.001 31 F HN 0.070 nan 8.300 nan 0.000 0.479 32 E N 0.385 120.675 120.200 0.150 0.000 2.012 32 E HA -0.303 4.047 4.350 -0.000 0.000 0.197 32 E C 2.550 179.150 176.600 0.001 0.000 1.007 32 E CA 1.373 57.820 56.400 0.077 0.000 0.816 32 E CB -0.376 29.401 29.700 0.129 0.000 0.762 32 E HN 0.368 nan 8.360 nan 0.000 0.451 33 R N 0.020 120.529 120.500 0.016 0.000 2.133 33 R HA -0.262 4.078 4.340 -0.000 0.000 0.245 33 R C 2.213 178.491 176.300 -0.037 0.000 1.137 33 R CA 1.910 58.010 56.100 -0.001 0.000 0.947 33 R CB -0.413 29.893 30.300 0.011 0.000 0.865 33 R HN 0.255 nan 8.270 nan 0.000 0.437 34 A N 0.018 122.802 122.820 -0.060 0.000 1.873 34 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 34 A C 2.018 179.519 177.584 -0.138 0.000 1.186 34 A CA 1.229 53.215 52.037 -0.084 0.000 0.616 34 A CB -0.797 18.165 19.000 -0.064 0.000 0.823 34 A HN 0.525 nan 8.150 nan 0.000 0.442 35 F N 1.377 121.060 119.950 -0.445 0.000 2.134 35 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 35 F C 1.841 177.499 175.800 -0.237 0.000 1.097 35 F CA 2.002 59.714 58.000 -0.481 0.000 1.264 35 F CB -0.136 38.299 39.000 -0.942 0.000 1.001 35 F HN 0.256 nan 8.300 nan 0.000 0.479 36 D N -0.030 120.275 120.400 -0.158 0.000 2.077 36 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 36 D C 2.232 178.421 176.300 -0.185 0.000 0.986 36 D CA 1.502 55.403 54.000 -0.167 0.000 0.829 36 D CB -0.751 40.027 40.800 -0.036 0.000 0.983 36 D HN 0.417 nan 8.370 nan 0.000 0.453 37 Q N 0.282 120.011 119.800 -0.120 0.000 2.133 37 Q HA -0.161 4.179 4.340 -0.000 0.000 0.208 37 Q C 2.245 178.175 176.000 -0.115 0.000 0.991 37 Q CA 1.676 57.427 55.803 -0.088 0.000 0.867 37 Q CB -0.417 28.286 28.738 -0.059 0.000 0.911 37 Q HN 0.316 nan 8.270 nan 0.000 0.417 38 G N 0.370 109.064 108.800 -0.177 0.000 2.433 38 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 38 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 38 G C 1.474 176.248 174.900 -0.210 0.000 1.186 38 G CA 0.930 45.920 45.100 -0.183 0.000 0.779 38 G HN 0.450 nan 8.290 nan 0.000 0.543 39 A N 1.114 123.709 122.820 -0.374 0.000 1.877 39 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 39 A C 2.090 179.616 177.584 -0.096 0.000 1.186 39 A CA 2.087 53.937 52.037 -0.311 0.000 0.620 39 A CB -0.498 18.183 19.000 -0.531 0.000 0.822 39 A HN 0.334 nan 8.150 nan 0.000 0.443 40 D N 0.151 120.497 120.400 -0.089 0.000 2.117 40 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 40 D C 2.271 178.622 176.300 0.085 0.000 0.987 40 D CA 1.439 55.453 54.000 0.023 0.000 0.829 40 D CB -0.362 40.434 40.800 -0.007 0.000 0.961 40 D HN 0.446 nan 8.370 nan 0.000 0.460 41 A N 1.360 124.194 122.820 0.024 0.000 1.865 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 41 A C 2.392 180.020 177.584 0.072 0.000 1.191 41 A CA 1.106 53.166 52.037 0.038 0.000 0.623 41 A CB -0.826 18.167 19.000 -0.011 0.000 0.826 41 A HN 0.167 nan 8.150 nan 0.000 0.444 42 I N -2.169 118.429 120.570 0.048 0.000 2.179 42 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 42 I C 2.371 178.566 176.117 0.130 0.000 1.088 42 I CA 1.661 63.004 61.300 0.071 0.000 1.357 42 I CB -0.384 37.638 38.000 0.036 0.000 1.051 42 I HN 0.412 nan 8.210 nan 0.000 0.409 43 F N 1.916 121.876 119.950 0.016 0.000 2.126 43 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 43 F C 2.468 178.303 175.800 0.058 0.000 1.096 43 F CA 1.810 59.826 58.000 0.027 0.000 1.255 43 F CB -0.216 38.783 39.000 -0.001 0.000 0.997 43 F HN 0.075 nan 8.300 nan 0.000 0.479 44 E N -1.544 118.731 120.200 0.125 0.000 2.152 44 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 44 E C 2.163 178.815 176.600 0.087 0.000 0.983 44 E CA 0.983 57.447 56.400 0.107 0.000 0.818 44 E CB -0.592 29.238 29.700 0.218 0.000 0.758 44 E HN 0.567 nan 8.360 nan 0.000 0.467 45 H N 1.424 120.492 119.070 -0.003 0.000 2.326 45 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 45 H C 1.999 177.289 175.328 -0.064 0.000 1.081 45 H CA 0.978 57.010 56.048 -0.027 0.000 1.334 45 H CB 0.011 29.759 29.762 -0.024 0.000 1.385 45 H HN 0.123 nan 8.280 nan 0.000 0.504 46 L N 0.746 121.933 121.223 -0.061 0.000 2.549 46 L HA -0.088 4.251 4.340 -0.000 0.000 0.230 46 L C 0.524 177.247 176.870 -0.245 0.000 1.162 46 L CA 0.626 55.376 54.840 -0.151 0.000 0.834 46 L CB -0.087 41.901 42.059 -0.119 0.000 0.947 46 L HN 0.257 nan 8.230 nan 0.000 0.452 47 N N -0.457 118.096 118.700 -0.246 0.000 2.588 47 N HA 0.079 4.819 4.740 -0.000 0.000 0.298 47 N C -0.497 175.021 175.510 0.014 0.000 1.718 47 N CA -0.108 52.829 53.050 -0.189 0.000 0.888 47 N CB 0.690 38.963 38.487 -0.357 0.000 1.389 47 N HN 0.090 nan 8.380 nan 0.000 0.491 48 E N 0.152 120.323 120.200 -0.048 0.000 2.452 48 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 48 E C 1.166 177.800 176.600 0.056 0.000 0.987 48 E CA 0.551 56.913 56.400 -0.063 0.000 0.926 48 E CB 0.509 30.081 29.700 -0.212 0.000 0.934 48 E HN 0.567 nan 8.360 nan 0.000 0.452 49 G N 3.651 112.544 108.800 0.155 0.000 2.180 49 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.263 49 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.263 49 G C 0.880 175.910 174.900 0.216 0.000 0.989 49 G CA 1.195 46.417 45.100 0.203 0.000 0.692 49 G HN 0.534 nan 8.290 nan 0.000 0.526 50 K N -0.986 119.554 120.400 0.233 0.000 2.365 50 K HA 0.353 4.673 4.320 -0.000 0.000 0.195 50 K C 1.217 177.822 176.600 0.009 0.000 1.079 50 K CA 0.001 56.330 56.287 0.071 0.000 0.979 50 K CB 0.350 32.862 32.500 0.019 0.000 0.929 50 K HN 0.396 nan 8.250 nan 0.000 0.523 51 L N 1.090 122.215 121.223 -0.163 0.000 2.418 51 L HA 0.106 4.446 4.340 -0.000 0.000 0.265 51 L C 1.303 178.119 176.870 -0.089 0.000 1.143 51 L CA -0.589 54.125 54.840 -0.210 0.000 0.809 51 L CB 0.523 42.308 42.059 -0.458 0.000 1.124 51 L HN 0.299 nan 8.230 nan 0.000 0.456 52 W N 2.908 124.132 121.300 -0.127 0.000 2.325 52 W HA -0.251 4.409 4.660 -0.000 0.000 0.299 52 W C 2.045 178.533 176.519 -0.053 0.000 1.215 52 W CA 1.760 59.063 57.345 -0.071 0.000 1.244 52 W CB 0.137 29.562 29.460 -0.057 0.000 1.140 52 W HN 0.792 nan 8.180 nan 0.000 0.523 53 K N -0.127 120.247 120.400 -0.044 0.000 2.089 53 K HA -0.285 4.035 4.320 -0.000 0.000 0.210 53 K C 1.794 178.374 176.600 -0.033 0.000 1.048 53 K CA 2.361 58.610 56.287 -0.064 0.000 0.926 53 K CB -0.717 31.778 32.500 -0.009 0.000 0.714 53 K HN 0.370 nan 8.250 nan 0.000 0.448 54 H N -0.127 118.880 119.070 -0.104 0.000 2.307 54 H HA -0.040 4.516 4.556 -0.000 0.000 0.303 54 H C 2.254 177.428 175.328 -0.256 0.000 1.073 54 H CA 1.388 57.377 56.048 -0.099 0.000 1.338 54 H CB -0.088 29.648 29.762 -0.043 0.000 1.389 54 H HN 0.372 nan 8.280 nan 0.000 0.503 55 I N -0.242 120.189 120.570 -0.232 0.000 3.226 55 I HA -0.012 4.158 4.170 -0.000 0.000 0.277 55 I C 2.201 177.832 176.117 -0.809 0.000 1.243 55 I CA 0.566 61.587 61.300 -0.465 0.000 1.459 55 I CB -0.095 37.821 38.000 -0.140 0.000 1.093 55 I HN 0.034 nan 8.210 nan 0.000 0.453 56 K N 2.304 122.105 120.400 -0.997 0.000 2.127 56 K HA -0.331 3.989 4.320 -0.000 0.000 0.212 56 K C 2.187 178.454 176.600 -0.556 0.000 1.050 56 K CA 2.787 58.369 56.287 -1.175 0.000 0.929 56 K CB -0.556 31.300 32.500 -1.073 0.000 0.715 56 K HN 0.768 nan 8.250 nan 0.000 0.457 57 H N -0.198 118.719 119.070 -0.255 0.000 2.426 57 H HA -0.084 4.472 4.556 -0.000 0.000 0.298 57 H C 1.446 176.652 175.328 -0.204 0.000 1.107 57 H CA 1.782 57.728 56.048 -0.169 0.000 1.298 57 H CB -0.390 29.292 29.762 -0.134 0.000 1.377 57 H HN 0.284 nan 8.280 nan 0.000 0.519 58 K N -0.085 120.121 120.400 -0.324 0.000 2.152 58 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 58 K C 0.735 176.907 176.600 -0.715 0.000 1.048 58 K CA 1.733 57.705 56.287 -0.525 0.000 0.933 58 K CB -0.074 31.861 32.500 -0.942 0.000 0.721 58 K HN 0.500 nan 8.250 nan 0.000 0.447 59 Y N 0.145 120.409 120.300 -0.059 0.000 2.445 59 Y HA 0.174 4.724 4.550 -0.000 0.000 0.247 59 Y C 0.357 176.281 175.900 0.040 0.000 1.129 59 Y CA -0.652 57.462 58.100 0.023 0.000 1.251 59 Y CB 0.291 38.807 38.460 0.094 0.000 1.176 59 Y HN -0.021 nan 8.280 nan 0.000 0.522 60 E N 2.227 122.495 120.200 0.113 0.000 1.996 60 E HA 0.534 4.884 4.350 -0.000 0.000 0.280 60 E C -0.610 176.024 176.600 0.056 0.000 1.092 60 E CA -0.215 56.242 56.400 0.096 0.000 0.862 60 E CB 0.073 29.806 29.700 0.054 0.000 1.066 60 E HN 0.259 nan 8.360 nan 0.000 0.396 61 A N 3.902 126.759 122.820 0.062 0.000 2.001 61 A HA 0.103 4.423 4.320 -0.000 0.000 0.259 61 A C 0.572 178.181 177.584 0.043 0.000 1.410 61 A CA -0.025 52.034 52.037 0.037 0.000 1.208 61 A CB -0.544 18.465 19.000 0.015 0.000 1.163 61 A HN 0.661 nan 8.150 nan 0.000 0.651 62 S N 0.241 115.968 115.700 0.045 0.000 2.380 62 S HA 0.410 4.880 4.470 -0.000 0.000 0.217 62 S C 0.968 175.586 174.600 0.030 0.000 1.036 62 S CA 2.349 60.574 58.200 0.042 0.000 1.050 62 S CB -0.253 62.971 63.200 0.039 0.000 1.016 62 S HN 2.408 nan 8.310 nan 0.000 0.419 63 E N 0.000 120.214 120.200 0.024 0.000 2.725 63 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 63 E CA 0.000 nan 56.400 nan 0.000 0.976 63 E CB 0.000 nan 29.700 nan 0.000 0.812 63 E HN 0.000 nan 8.360 nan 0.000 0.440