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 3l73_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 0.000 177.595 177.584 0.018 0.000 1.274 4 A CA 0.000 52.046 52.037 0.014 0.000 0.836 4 A CB 0.000 19.008 19.000 0.014 0.000 0.831 5 L N 2.191 123.426 121.223 0.020 0.000 2.083 5 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 5 L C 2.270 179.159 176.870 0.033 0.000 1.083 5 L CA 1.427 56.278 54.840 0.017 0.000 0.752 5 L CB -0.402 41.670 42.059 0.021 0.000 0.899 5 L HN 0.827 nan 8.230 nan 0.000 0.433 6 L N -0.541 120.717 121.223 0.058 0.000 2.046 6 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 6 L C 2.863 179.801 176.870 0.114 0.000 1.077 6 L CA 1.371 56.273 54.840 0.104 0.000 0.747 6 L CB -0.496 41.619 42.059 0.094 0.000 0.896 6 L HN 0.251 nan 8.230 nan 0.000 0.432 7 R N -0.450 120.093 120.500 0.071 0.000 2.062 7 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 7 R C 2.368 178.721 176.300 0.088 0.000 1.128 7 R CA 1.164 57.310 56.100 0.077 0.000 0.960 7 R CB -0.247 30.073 30.300 0.032 0.000 0.855 7 R HN 0.439 nan 8.270 nan 0.000 0.432 8 Q N 0.175 119.994 119.800 0.031 0.000 2.061 8 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 8 Q C 2.241 178.198 176.000 -0.072 0.000 0.984 8 Q CA 1.742 57.540 55.803 -0.008 0.000 0.846 8 Q CB -0.241 28.484 28.738 -0.022 0.000 0.902 8 Q HN 0.352 nan 8.270 nan 0.000 0.421 9 A N 0.710 123.462 122.820 -0.113 0.000 1.851 9 A HA -0.270 4.050 4.320 -0.000 0.000 0.216 9 A C 1.947 179.233 177.584 -0.496 0.000 1.195 9 A CA 1.760 53.579 52.037 -0.363 0.000 0.622 9 A CB -1.286 17.537 19.000 -0.294 0.000 0.831 9 A HN 0.542 nan 8.150 nan 0.000 0.444 10 Y N 1.225 121.379 120.300 -0.243 0.000 2.069 10 Y HA -0.292 4.258 4.550 -0.000 0.000 0.278 10 Y C 2.803 178.661 175.900 -0.070 0.000 1.175 10 Y CA 2.313 60.387 58.100 -0.043 0.000 1.134 10 Y CB -0.539 37.980 38.460 0.098 0.000 0.965 10 Y HN 0.298 nan 8.280 nan 0.000 0.498 11 S N 0.179 115.939 115.700 0.100 0.000 2.353 11 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 11 S C 2.209 176.736 174.600 -0.121 0.000 1.035 11 S CA 1.363 59.574 58.200 0.019 0.000 1.025 11 S CB -0.906 62.352 63.200 0.097 0.000 0.902 11 S HN 0.672 nan 8.310 nan 0.000 0.440 12 A N 0.725 123.459 122.820 -0.143 0.000 1.897 12 A HA 0.143 4.463 4.320 -0.000 0.000 0.215 12 A C 2.062 179.525 177.584 -0.201 0.000 1.181 12 A CA 0.988 52.937 52.037 -0.147 0.000 0.620 12 A CB -0.440 18.482 19.000 -0.130 0.000 0.821 12 A HN 0.438 nan 8.150 nan 0.000 0.443 13 L N -2.628 118.378 121.223 -0.362 0.000 2.265 13 L HA 0.168 4.508 4.340 -0.000 0.000 0.195 13 L C 2.171 178.940 176.870 -0.168 0.000 1.083 13 L CA 0.614 55.221 54.840 -0.388 0.000 0.798 13 L CB -0.617 41.022 42.059 -0.701 0.000 0.989 13 L HN 0.373 nan 8.230 nan 0.000 0.472 14 F N -0.160 119.743 119.950 -0.079 0.000 2.780 14 F HA 0.090 4.617 4.527 -0.000 0.000 0.299 14 F C 2.587 178.278 175.800 -0.182 0.000 1.146 14 F CA -0.159 57.864 58.000 0.038 0.000 1.428 14 F CB -0.086 38.963 39.000 0.082 0.000 1.115 14 F HN -0.024 nan 8.300 nan 0.000 0.583 15 R N 1.426 121.745 120.500 -0.302 0.000 2.065 15 R HA -0.002 4.338 4.340 -0.000 0.000 0.224 15 R C 1.177 177.415 176.300 -0.103 0.000 1.161 15 R CA 0.489 56.373 56.100 -0.358 0.000 0.923 15 R CB -0.111 29.941 30.300 -0.413 0.000 0.822 15 R HN 0.021 nan 8.270 nan 0.000 0.437 16 R N 0.802 121.268 120.500 -0.058 0.000 2.370 16 R HA -0.002 4.338 4.340 -0.000 0.000 0.309 16 R C 0.245 176.563 176.300 0.031 0.000 1.059 16 R CA 0.318 56.410 56.100 -0.013 0.000 0.981 16 R CB 0.864 31.158 30.300 -0.009 0.000 0.972 16 R HN 0.281 nan 8.270 nan 0.000 0.437 17 T N 1.820 116.380 114.554 0.009 0.000 2.869 17 T HA -0.231 4.119 4.350 -0.000 0.000 0.270 17 T C 1.763 176.507 174.700 0.074 0.000 1.082 17 T CA 1.910 64.018 62.100 0.014 0.000 1.123 17 T CB -0.129 68.709 68.868 -0.049 0.000 0.856 17 T HN 0.801 nan 8.240 nan 0.000 0.499 18 S N 1.868 117.600 115.700 0.054 0.000 2.371 18 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 18 S C 2.332 176.980 174.600 0.081 0.000 1.029 18 S CA 1.523 59.757 58.200 0.056 0.000 0.978 18 S CB -1.122 62.096 63.200 0.030 0.000 0.833 18 S HN 0.685 nan 8.310 nan 0.000 0.466 19 T N -1.050 113.550 114.554 0.076 0.000 2.951 19 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 19 T C 1.467 176.240 174.700 0.123 0.000 1.073 19 T CA 0.836 62.974 62.100 0.063 0.000 1.134 19 T CB -0.811 68.067 68.868 0.016 0.000 0.884 19 T HN 0.340 nan 8.240 nan 0.000 0.479 20 F N 2.757 122.727 119.950 0.032 0.000 2.134 20 F HA 0.184 4.711 4.527 -0.000 0.000 0.299 20 F C 2.580 178.413 175.800 0.055 0.000 1.097 20 F CA 0.752 58.806 58.000 0.089 0.000 1.264 20 F CB -0.784 38.262 39.000 0.076 0.000 1.001 20 F HN 0.248 nan 8.300 nan 0.000 0.479 21 A N 0.137 123.168 122.820 0.351 0.000 1.898 21 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 21 A C 2.119 179.750 177.584 0.078 0.000 1.181 21 A CA 1.576 53.740 52.037 0.212 0.000 0.620 21 A CB -1.235 17.856 19.000 0.151 0.000 0.819 21 A HN 0.463 nan 8.150 nan 0.000 0.442 22 L N -0.291 120.969 121.223 0.061 0.000 2.079 22 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 22 L C 2.565 179.429 176.870 -0.009 0.000 1.081 22 L CA 2.501 57.354 54.840 0.022 0.000 0.752 22 L CB -0.621 41.449 42.059 0.018 0.000 0.896 22 L HN 0.383 nan 8.230 nan 0.000 0.433 23 T N -1.630 112.900 114.554 -0.039 0.000 2.777 23 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 23 T C 1.934 176.573 174.700 -0.102 0.000 1.040 23 T CA 1.486 63.539 62.100 -0.078 0.000 1.141 23 T CB -0.238 68.564 68.868 -0.111 0.000 0.868 23 T HN 0.156 nan 8.240 nan 0.000 0.444 24 V N 1.202 121.030 119.914 -0.143 0.000 2.343 24 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 24 V C 2.616 178.681 176.094 -0.047 0.000 1.051 24 V CA 1.331 63.559 62.300 -0.120 0.000 1.036 24 V CB -0.686 31.091 31.823 -0.077 0.000 0.654 24 V HN 0.302 nan 8.190 nan 0.000 0.451 25 V N -0.431 119.473 119.914 -0.016 0.000 2.237 25 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 25 V C 2.352 178.451 176.094 0.008 0.000 1.046 25 V CA 2.151 64.454 62.300 0.004 0.000 1.007 25 V CB -0.598 31.233 31.823 0.013 0.000 0.638 25 V HN 0.503 nan 8.190 nan 0.000 0.445 26 L N 1.148 122.373 121.223 0.003 0.000 2.191 26 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 26 L C 2.194 179.075 176.870 0.019 0.000 1.103 26 L CA 2.222 57.068 54.840 0.010 0.000 0.769 26 L CB -1.160 40.900 42.059 0.002 0.000 0.908 26 L HN 0.289 nan 8.230 nan 0.000 0.438 27 G N -1.384 107.418 108.800 0.004 0.000 2.394 27 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 27 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 27 G C 1.599 176.535 174.900 0.060 0.000 1.165 27 G CA 0.611 45.720 45.100 0.016 0.000 0.784 27 G HN 0.576 nan 8.290 nan 0.000 0.535 28 A N 0.339 123.182 122.820 0.038 0.000 1.877 28 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 28 A C 2.600 180.267 177.584 0.139 0.000 1.186 28 A CA 1.796 53.885 52.037 0.086 0.000 0.620 28 A CB -0.814 18.209 19.000 0.039 0.000 0.822 28 A HN 0.230 nan 8.150 nan 0.000 0.443 29 V N 0.272 120.237 119.914 0.085 0.000 2.252 29 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 29 V C 2.630 178.775 176.094 0.086 0.000 1.056 29 V CA 2.305 64.649 62.300 0.074 0.000 1.022 29 V CB -0.811 31.041 31.823 0.047 0.000 0.641 29 V HN 0.594 nan 8.190 nan 0.000 0.445 30 L N -1.385 119.892 121.223 0.091 0.000 2.046 30 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 30 L C 2.380 179.327 176.870 0.128 0.000 1.077 30 L CA 1.898 56.792 54.840 0.090 0.000 0.747 30 L CB -0.711 41.397 42.059 0.083 0.000 0.896 30 L HN 0.377 nan 8.230 nan 0.000 0.432 31 F N 0.989 120.956 119.950 0.030 0.000 2.126 31 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 31 F C 2.512 178.368 175.800 0.092 0.000 1.096 31 F CA 1.944 59.972 58.000 0.047 0.000 1.255 31 F CB -0.198 38.801 39.000 -0.001 0.000 0.997 31 F HN 0.098 nan 8.300 nan 0.000 0.479 32 E N 0.299 120.540 120.200 0.068 0.000 2.012 32 E HA -0.302 4.048 4.350 -0.000 0.000 0.197 32 E C 2.557 179.133 176.600 -0.039 0.000 1.007 32 E CA 1.356 57.752 56.400 -0.007 0.000 0.816 32 E CB -0.404 29.344 29.700 0.079 0.000 0.762 32 E HN 0.356 nan 8.360 nan 0.000 0.451 33 R N 0.008 120.506 120.500 -0.003 0.000 2.159 33 R HA -0.285 4.055 4.340 -0.000 0.000 0.249 33 R C 2.226 178.501 176.300 -0.041 0.000 1.136 33 R CA 2.026 58.120 56.100 -0.010 0.000 0.951 33 R CB -0.458 29.846 30.300 0.007 0.000 0.876 33 R HN 0.271 nan 8.270 nan 0.000 0.440 34 A N 0.063 122.849 122.820 -0.056 0.000 1.855 34 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 34 A C 2.046 179.551 177.584 -0.132 0.000 1.191 34 A CA 1.353 53.346 52.037 -0.073 0.000 0.613 34 A CB -0.888 18.089 19.000 -0.038 0.000 0.829 34 A HN 0.537 nan 8.150 nan 0.000 0.442 35 F N 1.265 120.957 119.950 -0.430 0.000 2.161 35 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 35 F C 1.844 177.492 175.800 -0.253 0.000 1.089 35 F CA 2.117 59.831 58.000 -0.478 0.000 1.282 35 F CB -0.110 38.298 39.000 -0.987 0.000 1.010 35 F HN 0.257 nan 8.300 nan 0.000 0.485 36 D N -0.126 120.185 120.400 -0.148 0.000 2.084 36 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 36 D C 2.246 178.440 176.300 -0.177 0.000 0.985 36 D CA 1.384 55.295 54.000 -0.149 0.000 0.826 36 D CB -0.597 40.183 40.800 -0.033 0.000 0.978 36 D HN 0.432 nan 8.370 nan 0.000 0.456 37 Q N 0.242 119.969 119.800 -0.122 0.000 2.077 37 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 37 Q C 2.236 178.165 176.000 -0.119 0.000 0.989 37 Q CA 1.634 57.383 55.803 -0.090 0.000 0.853 37 Q CB -0.384 28.318 28.738 -0.060 0.000 0.907 37 Q HN 0.289 nan 8.270 nan 0.000 0.418 38 G N 0.467 109.159 108.800 -0.179 0.000 2.433 38 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 38 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 38 G C 1.474 176.245 174.900 -0.216 0.000 1.186 38 G CA 1.028 46.016 45.100 -0.187 0.000 0.779 38 G HN 0.455 nan 8.290 nan 0.000 0.543 39 A N 1.152 123.743 122.820 -0.382 0.000 1.873 39 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 39 A C 2.102 179.623 177.584 -0.104 0.000 1.193 39 A CA 2.185 54.027 52.037 -0.326 0.000 0.629 39 A CB -0.707 17.975 19.000 -0.530 0.000 0.826 39 A HN 0.360 nan 8.150 nan 0.000 0.447 40 D N -0.128 120.219 120.400 -0.088 0.000 2.123 40 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 40 D C 2.292 178.645 176.300 0.089 0.000 0.992 40 D CA 1.570 55.584 54.000 0.023 0.000 0.833 40 D CB -0.294 40.505 40.800 -0.000 0.000 0.954 40 D HN 0.457 nan 8.370 nan 0.000 0.455 41 A N 1.307 124.144 122.820 0.027 0.000 1.865 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 41 A C 2.378 180.007 177.584 0.075 0.000 1.191 41 A CA 1.117 53.179 52.037 0.043 0.000 0.623 41 A CB -0.833 18.162 19.000 -0.008 0.000 0.826 41 A HN 0.186 nan 8.150 nan 0.000 0.444 42 I N -2.099 118.496 120.570 0.043 0.000 2.208 42 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 42 I C 2.371 178.569 176.117 0.135 0.000 1.097 42 I CA 1.668 63.006 61.300 0.063 0.000 1.363 42 I CB -0.367 37.649 38.000 0.027 0.000 1.051 42 I HN 0.420 nan 8.210 nan 0.000 0.413 43 F N 1.826 121.787 119.950 0.019 0.000 2.113 43 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 43 F C 2.492 178.330 175.800 0.063 0.000 1.103 43 F CA 1.717 59.736 58.000 0.031 0.000 1.248 43 F CB -0.197 38.806 39.000 0.005 0.000 0.999 43 F HN 0.034 nan 8.300 nan 0.000 0.475 44 E N -1.279 119.005 120.200 0.139 0.000 2.106 44 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 44 E C 2.214 178.859 176.600 0.075 0.000 0.984 44 E CA 1.109 57.577 56.400 0.114 0.000 0.806 44 E CB -0.654 29.179 29.700 0.222 0.000 0.750 44 E HN 0.559 nan 8.360 nan 0.000 0.458 45 H N 1.518 120.585 119.070 -0.005 0.000 2.321 45 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 45 H C 2.106 177.395 175.328 -0.065 0.000 1.087 45 H CA 1.165 57.194 56.048 -0.031 0.000 1.319 45 H CB -0.123 29.624 29.762 -0.026 0.000 1.379 45 H HN 0.122 nan 8.280 nan 0.000 0.501 46 L N 0.706 121.906 121.223 -0.039 0.000 2.447 46 L HA -0.126 4.214 4.340 -0.000 0.000 0.225 46 L C 0.664 177.394 176.870 -0.233 0.000 1.148 46 L CA 0.800 55.560 54.840 -0.133 0.000 0.808 46 L CB -0.121 41.874 42.059 -0.106 0.000 0.928 46 L HN 0.278 nan 8.230 nan 0.000 0.448 47 N N -0.387 118.166 118.700 -0.244 0.000 2.599 47 N HA 0.082 4.822 4.740 -0.000 0.000 0.309 47 N C -0.472 175.041 175.510 0.005 0.000 1.743 47 N CA -0.100 52.836 53.050 -0.190 0.000 0.918 47 N CB 0.619 38.897 38.487 -0.349 0.000 1.339 47 N HN 0.100 nan 8.380 nan 0.000 0.493 48 E N 0.093 120.264 120.200 -0.048 0.000 2.452 48 E HA 0.049 4.399 4.350 -0.000 0.000 0.261 48 E C 1.148 177.796 176.600 0.079 0.000 0.987 48 E CA 0.507 56.882 56.400 -0.042 0.000 0.926 48 E CB 0.533 30.114 29.700 -0.197 0.000 0.934 48 E HN 0.573 nan 8.360 nan 0.000 0.452 49 G N 3.591 112.536 108.800 0.241 0.000 2.187 49 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.261 49 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.261 49 G C 0.895 175.916 174.900 0.203 0.000 1.000 49 G CA 1.181 46.428 45.100 0.244 0.000 0.718 49 G HN 0.532 nan 8.290 nan 0.000 0.519 50 K N -1.051 119.463 120.400 0.189 0.000 2.365 50 K HA 0.360 4.680 4.320 -0.000 0.000 0.195 50 K C 1.236 177.816 176.600 -0.033 0.000 1.079 50 K CA -0.015 56.294 56.287 0.038 0.000 0.979 50 K CB 0.329 32.830 32.500 0.001 0.000 0.929 50 K HN 0.396 nan 8.250 nan 0.000 0.523 51 L N 0.918 122.004 121.223 -0.229 0.000 2.418 51 L HA 0.109 4.449 4.340 -0.000 0.000 0.265 51 L C 1.237 178.019 176.870 -0.147 0.000 1.143 51 L CA -0.565 54.129 54.840 -0.244 0.000 0.809 51 L CB 0.517 42.319 42.059 -0.429 0.000 1.124 51 L HN 0.303 nan 8.230 nan 0.000 0.456 52 W N 2.465 123.673 121.300 -0.154 0.000 2.350 52 W HA -0.213 4.447 4.660 -0.000 0.000 0.289 52 W C 1.982 178.454 176.519 -0.078 0.000 1.215 52 W CA 1.500 58.790 57.345 -0.093 0.000 1.236 52 W CB 0.162 29.581 29.460 -0.069 0.000 1.130 52 W HN 0.776 nan 8.180 nan 0.000 0.541 53 K N -0.103 120.257 120.400 -0.066 0.000 2.044 53 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 53 K C 1.805 178.371 176.600 -0.057 0.000 1.049 53 K CA 2.342 58.592 56.287 -0.062 0.000 0.927 53 K CB -0.658 31.846 32.500 0.007 0.000 0.713 53 K HN 0.343 nan 8.250 nan 0.000 0.443 54 H N 0.093 119.086 119.070 -0.129 0.000 2.284 54 H HA -0.064 4.492 4.556 -0.000 0.000 0.304 54 H C 2.301 177.419 175.328 -0.351 0.000 1.069 54 H CA 1.418 57.383 56.048 -0.138 0.000 1.327 54 H CB -0.217 29.504 29.762 -0.067 0.000 1.387 54 H HN 0.348 nan 8.280 nan 0.000 0.498 55 I N 0.209 120.607 120.570 -0.286 0.000 3.111 55 I HA -0.075 4.095 4.170 -0.000 0.000 0.272 55 I C 2.231 177.856 176.117 -0.820 0.000 1.268 55 I CA 0.846 61.843 61.300 -0.506 0.000 1.467 55 I CB -0.189 37.708 38.000 -0.171 0.000 1.087 55 I HN 0.085 nan 8.210 nan 0.000 0.467 56 K N 2.250 122.031 120.400 -1.032 0.000 2.144 56 K HA -0.309 4.011 4.320 -0.000 0.000 0.209 56 K C 2.150 178.440 176.600 -0.516 0.000 1.047 56 K CA 2.592 58.184 56.287 -1.160 0.000 0.927 56 K CB -0.510 31.349 32.500 -1.068 0.000 0.716 56 K HN 0.766 nan 8.250 nan 0.000 0.454 57 H N -0.200 118.726 119.070 -0.240 0.000 2.457 57 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 57 H C 1.375 176.586 175.328 -0.195 0.000 1.092 57 H CA 1.545 57.499 56.048 -0.156 0.000 1.309 57 H CB -0.323 29.364 29.762 -0.126 0.000 1.382 57 H HN 0.264 nan 8.280 nan 0.000 0.535 58 K N -0.078 120.192 120.400 -0.217 0.000 2.147 58 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 58 K C 0.679 176.898 176.600 -0.636 0.000 1.049 58 K CA 1.641 57.645 56.287 -0.471 0.000 0.936 58 K CB -0.037 31.899 32.500 -0.940 0.000 0.722 58 K HN 0.490 nan 8.250 nan 0.000 0.446 59 Y N 0.410 120.688 120.300 -0.036 0.000 2.430 59 Y HA 0.142 4.692 4.550 -0.000 0.000 0.248 59 Y C 0.404 176.333 175.900 0.049 0.000 1.108 59 Y CA -0.739 57.379 58.100 0.031 0.000 1.264 59 Y CB 0.077 38.590 38.460 0.089 0.000 1.172 59 Y HN -0.006 nan 8.280 nan 0.000 0.520 60 E N 2.327 122.616 120.200 0.149 0.000 2.003 60 E HA 0.528 4.878 4.350 -0.000 0.000 0.279 60 E C -0.599 176.045 176.600 0.074 0.000 1.132 60 E CA -0.191 56.282 56.400 0.121 0.000 0.888 60 E CB 0.229 29.982 29.700 0.087 0.000 1.056 60 E HN 0.241 nan 8.360 nan 0.000 0.399 61 A N 3.847 126.711 122.820 0.074 0.000 1.677 61 A HA 0.122 4.442 4.320 -0.000 0.000 0.266 61 A C 0.519 178.131 177.584 0.047 0.000 1.270 61 A CA -0.049 52.016 52.037 0.046 0.000 0.989 61 A CB -0.384 18.631 19.000 0.026 0.000 1.101 61 A HN 0.689 nan 8.150 nan 0.000 0.456 62 S N 0.429 116.157 115.700 0.046 0.000 2.363 62 S HA 0.405 4.875 4.470 -0.000 0.000 0.218 62 S C 0.960 175.578 174.600 0.030 0.000 1.035 62 S CA 2.428 60.652 58.200 0.041 0.000 1.043 62 S CB -0.230 62.992 63.200 0.038 0.000 0.986 62 S HN 2.451 nan 8.310 nan 0.000 0.423 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