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 3ohx_1_M DATA FIRST_RESID 2 DATA SEQUENCE TSLPTSNEYQ NEKLANELKS LLDELNVNEL ATGSLNTYYK RTIKISGQKA DATA SEQUENCE MYALKSKDFK KMSEAKYQLQ KIYNEIDEAL KSKY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.102 62.100 0.003 0.000 1.349 2 T CB 0.000 68.871 68.868 0.005 0.000 0.612 3 S N 0.118 115.818 115.700 0.001 0.000 3.617 3 S HA 0.854 5.324 4.470 -0.000 0.000 0.220 3 S C -0.352 174.246 174.600 -0.002 0.000 1.040 3 S CA -1.000 57.198 58.200 -0.003 0.000 1.454 3 S CB -0.054 63.142 63.200 -0.006 0.000 1.045 3 S HN 0.873 nan 8.310 nan 0.000 0.658 4 L N 2.057 123.275 121.223 -0.008 0.000 2.334 4 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 4 L C -2.202 174.667 176.870 -0.001 0.000 1.018 4 L CA -2.208 52.624 54.840 -0.012 0.000 0.811 4 L CB 0.992 43.029 42.059 -0.037 0.000 1.271 4 L HN 0.532 nan 8.230 nan 0.000 0.443 5 P HA 0.200 nan 4.420 nan 0.000 0.276 5 P C -0.427 176.889 177.300 0.026 0.000 1.252 5 P CA -0.404 62.719 63.100 0.037 0.000 0.802 5 P CB 0.951 32.706 31.700 0.093 0.000 1.035 6 T N -1.963 112.609 114.554 0.029 0.000 2.771 6 T HA 0.152 4.502 4.350 -0.000 0.000 0.290 6 T C 1.377 176.099 174.700 0.036 0.000 1.005 6 T CA 0.123 62.233 62.100 0.017 0.000 0.944 6 T CB -0.287 68.585 68.868 0.006 0.000 1.147 6 T HN 0.339 nan 8.240 nan 0.000 0.534 7 S N 1.113 116.822 115.700 0.016 0.000 2.380 7 S HA -0.153 4.317 4.470 -0.000 0.000 0.213 7 S C 1.948 176.565 174.600 0.028 0.000 1.037 7 S CA 1.298 59.513 58.200 0.024 0.000 1.034 7 S CB -1.357 61.838 63.200 -0.009 0.000 1.022 7 S HN 0.846 nan 8.310 nan 0.000 0.418 8 N N 1.314 120.000 118.700 -0.024 0.000 2.103 8 N HA -0.259 4.481 4.740 -0.000 0.000 0.200 8 N C 1.743 177.246 175.510 -0.013 0.000 1.016 8 N CA 2.130 55.147 53.050 -0.056 0.000 0.890 8 N CB -0.309 38.148 38.487 -0.050 0.000 1.075 8 N HN 0.499 nan 8.380 nan 0.000 0.506 9 E N -1.278 118.934 120.200 0.020 0.000 2.136 9 E HA -0.300 4.050 4.350 -0.000 0.000 0.202 9 E C 1.700 178.349 176.600 0.082 0.000 1.019 9 E CA 1.568 57.994 56.400 0.043 0.000 0.819 9 E CB -0.239 29.491 29.700 0.050 0.000 0.739 9 E HN 0.547 nan 8.360 nan 0.000 0.458 10 Y N 1.402 121.692 120.300 -0.017 0.000 2.153 10 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 10 Y C 2.389 178.294 175.900 0.007 0.000 1.119 10 Y CA 1.682 59.779 58.100 -0.005 0.000 1.116 10 Y CB -0.285 38.171 38.460 -0.008 0.000 1.004 10 Y HN -0.089 nan 8.280 nan 0.000 0.501 11 Q N 0.621 120.419 119.800 -0.004 0.000 2.014 11 Q HA -0.262 4.078 4.340 -0.000 0.000 0.207 11 Q C 2.040 178.027 176.000 -0.022 0.000 0.993 11 Q CA 2.553 58.316 55.803 -0.066 0.000 0.850 11 Q CB -0.572 28.113 28.738 -0.088 0.000 0.916 11 Q HN 0.562 nan 8.270 nan 0.000 0.417 12 N N -0.172 118.525 118.700 -0.005 0.000 2.091 12 N HA -0.238 4.502 4.740 -0.000 0.000 0.193 12 N C 1.513 177.030 175.510 0.012 0.000 1.021 12 N CA 1.487 54.578 53.050 0.068 0.000 0.862 12 N CB -0.064 38.442 38.487 0.032 0.000 1.018 12 N HN 0.304 nan 8.380 nan 0.000 0.429 13 E N 0.557 120.721 120.200 -0.060 0.000 2.285 13 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 13 E C 1.757 178.270 176.600 -0.145 0.000 0.997 13 E CA 0.542 56.891 56.400 -0.085 0.000 0.845 13 E CB 0.185 29.844 29.700 -0.069 0.000 0.782 13 E HN 0.279 nan 8.360 nan 0.000 0.491 14 K N 0.371 120.631 120.400 -0.235 0.000 1.991 14 K HA -0.154 4.165 4.320 -0.000 0.000 0.207 14 K C 2.167 178.698 176.600 -0.115 0.000 1.045 14 K CA 0.950 57.096 56.287 -0.234 0.000 0.937 14 K CB -0.298 32.000 32.500 -0.338 0.000 0.720 14 K HN 0.085 nan 8.250 nan 0.000 0.438 15 L N 1.613 122.805 121.223 -0.051 0.000 1.976 15 L HA -0.266 4.074 4.340 -0.000 0.000 0.223 15 L C 2.363 179.177 176.870 -0.093 0.000 1.081 15 L CA 2.524 57.325 54.840 -0.065 0.000 0.784 15 L CB -1.250 40.795 42.059 -0.023 0.000 0.896 15 L HN 0.409 nan 8.230 nan 0.000 0.438 16 A N -0.494 122.288 122.820 -0.063 0.000 1.881 16 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 16 A C 2.054 179.596 177.584 -0.071 0.000 1.215 16 A CA 2.507 54.505 52.037 -0.065 0.000 0.648 16 A CB -1.102 17.871 19.000 -0.045 0.000 0.832 16 A HN 0.710 nan 8.150 nan 0.000 0.455 17 N N -0.193 118.466 118.700 -0.069 0.000 2.166 17 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 17 N C 1.629 177.100 175.510 -0.065 0.000 1.019 17 N CA 1.446 54.461 53.050 -0.059 0.000 0.856 17 N CB -0.529 37.925 38.487 -0.055 0.000 0.993 17 N HN 0.709 nan 8.380 nan 0.000 0.426 18 E N 0.512 120.662 120.200 -0.084 0.000 2.049 18 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 18 E C 1.834 178.370 176.600 -0.106 0.000 1.007 18 E CA 0.803 57.145 56.400 -0.097 0.000 0.809 18 E CB -0.206 29.417 29.700 -0.128 0.000 0.749 18 E HN 0.106 nan 8.360 nan 0.000 0.450 19 L N 1.921 123.070 121.223 -0.123 0.000 1.944 19 L HA -0.266 4.074 4.340 -0.000 0.000 0.218 19 L C 2.307 179.128 176.870 -0.081 0.000 1.075 19 L CA 2.185 56.950 54.840 -0.126 0.000 0.767 19 L CB -0.821 41.162 42.059 -0.126 0.000 0.890 19 L HN -0.065 nan 8.230 nan 0.000 0.434 20 K N -0.355 120.009 120.400 -0.061 0.000 2.071 20 K HA -0.243 4.077 4.320 -0.000 0.000 0.217 20 K C 2.196 178.783 176.600 -0.021 0.000 1.054 20 K CA 2.253 58.518 56.287 -0.035 0.000 0.937 20 K CB -1.119 31.362 32.500 -0.032 0.000 0.719 20 K HN 0.398 nan 8.250 nan 0.000 0.454 21 S N -0.165 115.519 115.700 -0.027 0.000 2.413 21 S HA -0.162 4.308 4.470 -0.000 0.000 0.237 21 S C 1.677 176.290 174.600 0.020 0.000 1.044 21 S CA 1.667 59.862 58.200 -0.009 0.000 1.024 21 S CB -0.293 62.895 63.200 -0.019 0.000 0.829 21 S HN 0.330 nan 8.310 nan 0.000 0.475 22 L N 0.181 121.412 121.223 0.014 0.000 2.071 22 L HA 0.061 4.401 4.340 -0.000 0.000 0.201 22 L C 2.232 179.178 176.870 0.126 0.000 1.076 22 L CA 0.706 55.599 54.840 0.088 0.000 0.755 22 L CB -0.533 41.494 42.059 -0.052 0.000 0.915 22 L HN 0.237 nan 8.230 nan 0.000 0.445 23 L N -0.082 121.170 121.223 0.048 0.000 2.089 23 L HA -0.310 4.030 4.340 -0.000 0.000 0.213 23 L C 2.262 179.167 176.870 0.057 0.000 1.079 23 L CA 1.098 55.971 54.840 0.054 0.000 0.758 23 L CB -0.673 41.394 42.059 0.013 0.000 0.891 23 L HN 0.371 nan 8.230 nan 0.000 0.433 24 D N 0.729 121.153 120.400 0.040 0.000 2.242 24 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 24 D C 1.239 177.557 176.300 0.031 0.000 1.005 24 D CA 1.878 55.895 54.000 0.028 0.000 0.856 24 D CB -0.248 40.564 40.800 0.019 0.000 1.001 24 D HN 0.560 nan 8.370 nan 0.000 0.452 25 E N 0.721 120.946 120.200 0.040 0.000 2.422 25 E HA 0.126 4.476 4.350 -0.000 0.000 0.267 25 E C 1.257 177.848 176.600 -0.014 0.000 1.466 25 E CA -0.214 56.186 56.400 -0.001 0.000 1.767 25 E CB 0.172 29.854 29.700 -0.029 0.000 1.471 25 E HN 0.143 nan 8.360 nan 0.000 0.446 26 L N 0.915 122.175 121.223 0.062 0.000 2.022 26 L HA 0.021 4.361 4.340 -0.000 0.000 0.204 26 L C 1.834 178.699 176.870 -0.008 0.000 1.076 26 L CA 2.039 56.936 54.840 0.094 0.000 0.749 26 L CB -1.114 41.031 42.059 0.144 0.000 0.903 26 L HN 0.295 nan 8.230 nan 0.000 0.439 27 N N -0.177 118.523 118.700 0.001 0.000 2.069 27 N HA -0.240 4.500 4.740 -0.000 0.000 0.196 27 N C 1.751 177.235 175.510 -0.043 0.000 1.024 27 N CA 2.321 55.362 53.050 -0.015 0.000 0.869 27 N CB -0.545 37.938 38.487 -0.008 0.000 1.035 27 N HN 0.299 nan 8.380 nan 0.000 0.434 28 V N 0.314 120.189 119.914 -0.064 0.000 2.282 28 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 28 V C 1.943 177.966 176.094 -0.118 0.000 1.057 28 V CA 2.213 64.462 62.300 -0.085 0.000 1.032 28 V CB -0.898 30.865 31.823 -0.099 0.000 0.645 28 V HN 0.447 nan 8.190 nan 0.000 0.447 29 N N -0.142 118.448 118.700 -0.184 0.000 2.022 29 N HA -0.235 4.505 4.740 -0.000 0.000 0.194 29 N C 1.919 177.363 175.510 -0.110 0.000 1.057 29 N CA 1.489 54.403 53.050 -0.226 0.000 0.849 29 N CB -0.290 37.935 38.487 -0.438 0.000 1.044 29 N HN 0.561 nan 8.380 nan 0.000 0.424 30 E N 0.246 120.412 120.200 -0.057 0.000 2.233 30 E HA -0.282 4.068 4.350 -0.000 0.000 0.210 30 E C 1.666 178.251 176.600 -0.024 0.000 1.046 30 E CA 1.190 57.579 56.400 -0.017 0.000 0.844 30 E CB -0.101 29.598 29.700 -0.001 0.000 0.741 30 E HN 0.222 nan 8.360 nan 0.000 0.465 31 L N -0.343 120.858 121.223 -0.038 0.000 2.179 31 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 31 L C 2.135 178.984 176.870 -0.035 0.000 1.096 31 L CA 1.482 56.304 54.840 -0.031 0.000 0.779 31 L CB -0.342 41.698 42.059 -0.033 0.000 0.922 31 L HN 0.226 nan 8.230 nan 0.000 0.443 32 A N -1.453 121.333 122.820 -0.057 0.000 2.119 32 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 32 A C 2.343 179.897 177.584 -0.049 0.000 1.153 32 A CA 1.560 53.560 52.037 -0.062 0.000 0.692 32 A CB -0.964 17.980 19.000 -0.095 0.000 0.799 32 A HN 0.527 nan 8.150 nan 0.000 0.458 33 T N -2.739 111.798 114.554 -0.030 0.000 2.867 33 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 33 T C 1.935 176.656 174.700 0.035 0.000 1.057 33 T CA 1.592 63.699 62.100 0.012 0.000 1.136 33 T CB -0.882 68.010 68.868 0.040 0.000 0.874 33 T HN 0.424 nan 8.240 nan 0.000 0.466 34 G N 2.158 110.968 108.800 0.017 0.000 2.649 34 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.220 34 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.220 34 G C 2.000 176.920 174.900 0.033 0.000 1.189 34 G CA 2.191 47.304 45.100 0.022 0.000 0.777 34 G HN 0.776 nan 8.290 nan 0.000 0.602 35 S N 0.471 116.185 115.700 0.024 0.000 2.382 35 S HA 0.093 4.562 4.470 -0.000 0.000 0.228 35 S C 1.324 175.961 174.600 0.062 0.000 1.027 35 S CA 0.399 58.619 58.200 0.033 0.000 0.991 35 S CB -0.432 62.778 63.200 0.017 0.000 0.823 35 S HN 0.290 nan 8.310 nan 0.000 0.469 36 L N 2.140 123.411 121.223 0.079 0.000 2.473 36 L HA 0.223 4.563 4.340 -0.000 0.000 0.268 36 L C 0.552 177.585 176.870 0.272 0.000 1.215 36 L CA -0.529 54.423 54.840 0.188 0.000 0.823 36 L CB -0.211 41.938 42.059 0.150 0.000 1.099 36 L HN 0.178 nan 8.230 nan 0.000 0.483 37 N N 0.683 119.599 118.700 0.361 0.000 2.441 37 N HA -0.059 4.680 4.740 -0.000 0.000 0.251 37 N C 1.305 176.893 175.510 0.131 0.000 1.242 37 N CA 0.396 53.559 53.050 0.189 0.000 0.898 37 N CB 1.042 39.600 38.487 0.119 0.000 1.100 37 N HN 0.739 nan 8.380 nan 0.000 0.443 38 T N 0.465 115.060 114.554 0.070 0.000 2.802 38 T HA -0.277 4.073 4.350 -0.000 0.000 0.269 38 T C 1.799 176.509 174.700 0.016 0.000 1.062 38 T CA 1.441 63.569 62.100 0.046 0.000 1.133 38 T CB -0.559 68.328 68.868 0.032 0.000 0.852 38 T HN 0.627 nan 8.240 nan 0.000 0.485 39 Y N 0.860 121.059 120.300 -0.168 0.000 2.207 39 Y HA -0.149 4.400 4.550 -0.000 0.000 0.287 39 Y C 1.888 177.673 175.900 -0.193 0.000 1.156 39 Y CA 1.225 59.186 58.100 -0.232 0.000 1.182 39 Y CB -0.682 37.552 38.460 -0.376 0.000 0.979 39 Y HN 0.271 nan 8.280 nan 0.000 0.521 40 Y N 0.990 121.188 120.300 -0.170 0.000 2.114 40 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 40 Y C 2.731 178.506 175.900 -0.210 0.000 1.143 40 Y CA 1.886 59.830 58.100 -0.260 0.000 1.135 40 Y CB -1.023 37.421 38.460 -0.027 0.000 0.980 40 Y HN 0.103 nan 8.280 nan 0.000 0.499 41 K N 0.721 121.145 120.400 0.040 0.000 1.991 41 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 41 K C 2.412 178.983 176.600 -0.048 0.000 1.049 41 K CA 1.767 58.058 56.287 0.007 0.000 0.932 41 K CB -0.278 32.236 32.500 0.023 0.000 0.717 41 K HN 0.186 nan 8.250 nan 0.000 0.441 42 R N 0.004 120.460 120.500 -0.074 0.000 2.154 42 R HA -0.155 4.184 4.340 -0.000 0.000 0.248 42 R C 1.629 177.861 176.300 -0.113 0.000 1.155 42 R CA 2.161 58.214 56.100 -0.078 0.000 0.979 42 R CB -0.280 29.981 30.300 -0.066 0.000 0.869 42 R HN 0.271 nan 8.270 nan 0.000 0.452 43 T N 0.862 115.287 114.554 -0.216 0.000 2.781 43 T HA -0.013 4.336 4.350 -0.000 0.000 0.252 43 T C 1.752 176.391 174.700 -0.101 0.000 1.039 43 T CA 1.033 62.997 62.100 -0.225 0.000 1.147 43 T CB -0.171 68.411 68.868 -0.477 0.000 0.865 43 T HN 0.255 nan 8.240 nan 0.000 0.423 44 I N 1.060 121.591 120.570 -0.064 0.000 2.264 44 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 44 I C 2.242 178.366 176.117 0.011 0.000 1.111 44 I CA 1.520 62.827 61.300 0.011 0.000 1.382 44 I CB -0.081 37.950 38.000 0.052 0.000 1.060 44 I HN 0.188 nan 8.210 nan 0.000 0.418 45 K N 0.584 120.981 120.400 -0.006 0.000 2.063 45 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 45 K C 1.974 178.571 176.600 -0.006 0.000 1.048 45 K CA 1.737 58.023 56.287 -0.002 0.000 0.928 45 K CB -0.254 32.241 32.500 -0.008 0.000 0.713 45 K HN 0.441 nan 8.250 nan 0.000 0.442 46 I N 0.875 121.435 120.570 -0.017 0.000 2.353 46 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 46 I C 2.122 178.231 176.117 -0.012 0.000 1.119 46 I CA 0.849 62.139 61.300 -0.017 0.000 1.417 46 I CB -0.238 37.749 38.000 -0.023 0.000 1.078 46 I HN 0.014 nan 8.210 nan 0.000 0.421 47 S N 1.135 116.828 115.700 -0.012 0.000 2.383 47 S HA -0.074 4.396 4.470 -0.000 0.000 0.227 47 S C 2.182 176.776 174.600 -0.010 0.000 1.026 47 S CA 1.236 59.427 58.200 -0.015 0.000 0.981 47 S CB -0.689 62.499 63.200 -0.020 0.000 0.818 47 S HN 0.619 nan 8.310 nan 0.000 0.472 48 G N 1.280 110.087 108.800 0.011 0.000 2.480 48 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 48 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 48 G C 1.316 176.227 174.900 0.019 0.000 1.200 48 G CA 0.749 45.862 45.100 0.023 0.000 0.782 48 G HN 0.425 nan 8.290 nan 0.000 0.554 49 Q N -0.141 119.669 119.800 0.017 0.000 2.077 49 Q HA -0.156 4.184 4.340 -0.000 0.000 0.206 49 Q C 2.593 178.620 176.000 0.046 0.000 0.989 49 Q CA 1.595 57.413 55.803 0.026 0.000 0.853 49 Q CB -0.204 28.536 28.738 0.004 0.000 0.907 49 Q HN 0.469 nan 8.270 nan 0.000 0.418 50 K N -0.028 120.388 120.400 0.027 0.000 2.032 50 K HA -0.279 4.041 4.320 -0.000 0.000 0.218 50 K C 1.953 178.590 176.600 0.063 0.000 1.054 50 K CA 1.477 57.791 56.287 0.045 0.000 0.941 50 K CB -0.294 32.214 32.500 0.014 0.000 0.720 50 K HN 0.217 nan 8.250 nan 0.000 0.449 51 A N 1.377 124.205 122.820 0.013 0.000 1.862 51 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 51 A C 2.169 179.762 177.584 0.016 0.000 1.251 51 A CA 2.713 54.743 52.037 -0.011 0.000 0.673 51 A CB -0.973 18.006 19.000 -0.037 0.000 0.843 51 A HN 0.435 nan 8.150 nan 0.000 0.458 52 M N -2.402 117.215 119.600 0.028 0.000 2.153 52 M HA -0.262 4.218 4.480 -0.000 0.000 0.253 52 M C 2.225 178.566 176.300 0.068 0.000 1.081 52 M CA 2.582 57.904 55.300 0.037 0.000 1.076 52 M CB -0.673 31.953 32.600 0.044 0.000 1.350 52 M HN 0.669 nan 8.290 nan 0.000 0.401 53 Y N 0.614 120.902 120.300 -0.020 0.000 2.184 53 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 53 Y C 2.449 178.337 175.900 -0.020 0.000 1.129 53 Y CA 1.382 59.472 58.100 -0.016 0.000 1.144 53 Y CB -0.516 37.936 38.460 -0.014 0.000 0.995 53 Y HN 0.140 nan 8.280 nan 0.000 0.513 54 A N 0.552 123.392 122.820 0.034 0.000 1.873 54 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 54 A C 2.188 179.695 177.584 -0.128 0.000 1.193 54 A CA 1.985 53.981 52.037 -0.069 0.000 0.629 54 A CB -1.406 17.585 19.000 -0.014 0.000 0.826 54 A HN 0.539 nan 8.150 nan 0.000 0.447 55 L N 0.733 121.904 121.223 -0.088 0.000 1.990 55 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 55 L C 2.424 179.232 176.870 -0.104 0.000 1.072 55 L CA 2.957 57.746 54.840 -0.085 0.000 0.755 55 L CB -0.799 41.225 42.059 -0.058 0.000 0.889 55 L HN 0.619 nan 8.230 nan 0.000 0.432 56 K N -0.957 119.368 120.400 -0.124 0.000 2.362 56 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 56 K C 1.707 178.191 176.600 -0.193 0.000 1.046 56 K CA 1.345 57.552 56.287 -0.133 0.000 0.952 56 K CB -0.430 32.004 32.500 -0.110 0.000 0.753 56 K HN 0.483 nan 8.250 nan 0.000 0.466 57 S N 0.054 115.582 115.700 -0.287 0.000 2.527 57 S HA 0.093 4.563 4.470 -0.000 0.000 0.222 57 S C 0.336 174.846 174.600 -0.151 0.000 0.985 57 S CA -0.179 57.839 58.200 -0.303 0.000 0.921 57 S CB -0.057 62.863 63.200 -0.467 0.000 0.772 57 S HN 0.246 nan 8.310 nan 0.000 0.529 58 K N 1.500 121.835 120.400 -0.108 0.000 3.020 58 K HA -0.161 4.159 4.320 -0.000 0.000 0.266 58 K C -0.550 176.042 176.600 -0.013 0.000 1.067 58 K CA 1.270 57.527 56.287 -0.050 0.000 0.780 58 K CB -2.302 30.172 32.500 -0.043 0.000 1.220 58 K HN 0.790 nan 8.250 nan 0.000 0.483 59 D N -0.659 119.729 120.400 -0.020 0.000 2.256 59 D HA 0.181 4.821 4.640 -0.000 0.000 0.240 59 D C 0.971 177.315 176.300 0.073 0.000 1.062 59 D CA -0.615 53.404 54.000 0.033 0.000 0.832 59 D CB 0.588 41.392 40.800 0.006 0.000 1.135 59 D HN -0.098 nan 8.370 nan 0.000 0.484 60 F N 4.435 124.369 119.950 -0.026 0.000 2.043 60 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 60 F C 2.227 178.022 175.800 -0.007 0.000 1.121 60 F CA 1.855 59.843 58.000 -0.019 0.000 1.199 60 F CB -0.117 38.878 39.000 -0.009 0.000 0.968 60 F HN 0.471 nan 8.300 nan 0.000 0.478 61 K N 0.462 120.903 120.400 0.069 0.000 1.975 61 K HA -0.275 4.045 4.320 -0.000 0.000 0.225 61 K C 2.086 178.639 176.600 -0.078 0.000 1.050 61 K CA 2.487 58.767 56.287 -0.012 0.000 0.992 61 K CB -0.325 32.212 32.500 0.061 0.000 0.738 61 K HN 0.144 nan 8.250 nan 0.000 0.446 62 K N -0.001 120.385 120.400 -0.024 0.000 2.163 62 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 62 K C 2.255 178.814 176.600 -0.067 0.000 1.048 62 K CA 2.193 58.470 56.287 -0.016 0.000 0.928 62 K CB -0.275 32.231 32.500 0.010 0.000 0.716 62 K HN 0.354 nan 8.250 nan 0.000 0.459 63 M N 0.053 119.578 119.600 -0.125 0.000 2.156 63 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 63 M C 2.571 178.725 176.300 -0.244 0.000 1.067 63 M CA 1.274 56.471 55.300 -0.171 0.000 1.131 63 M CB -0.077 32.421 32.600 -0.171 0.000 1.368 63 M HN 0.170 nan 8.290 nan 0.000 0.416 64 S N 0.028 115.519 115.700 -0.348 0.000 2.348 64 S HA -0.166 4.304 4.470 -0.000 0.000 0.219 64 S C 1.673 176.197 174.600 -0.127 0.000 1.033 64 S CA 1.435 59.433 58.200 -0.337 0.000 0.974 64 S CB -0.229 62.701 63.200 -0.450 0.000 0.868 64 S HN 0.457 nan 8.310 nan 0.000 0.459 65 E N 0.635 120.796 120.200 -0.064 0.000 2.113 65 E HA -0.259 4.091 4.350 -0.000 0.000 0.210 65 E C 2.052 178.661 176.600 0.015 0.000 1.040 65 E CA 1.673 58.087 56.400 0.022 0.000 0.847 65 E CB -0.524 29.175 29.700 -0.000 0.000 0.755 65 E HN 0.601 nan 8.360 nan 0.000 0.459 66 A N 1.005 123.799 122.820 -0.043 0.000 1.902 66 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 66 A C 2.091 179.601 177.584 -0.124 0.000 1.181 66 A CA 1.919 53.920 52.037 -0.061 0.000 0.623 66 A CB -0.647 18.319 19.000 -0.057 0.000 0.818 66 A HN 0.329 nan 8.150 nan 0.000 0.443 67 K N -1.792 118.488 120.400 -0.200 0.000 2.107 67 K HA -0.268 4.052 4.320 -0.000 0.000 0.211 67 K C 1.716 178.101 176.600 -0.359 0.000 1.049 67 K CA 2.312 58.400 56.287 -0.332 0.000 0.927 67 K CB -0.386 31.819 32.500 -0.491 0.000 0.714 67 K HN 0.535 nan 8.250 nan 0.000 0.452 68 Y N 0.795 121.022 120.300 -0.121 0.000 2.231 68 Y HA -0.040 4.510 4.550 -0.000 0.000 0.294 68 Y C 2.652 178.493 175.900 -0.099 0.000 1.120 68 Y CA 0.802 58.842 58.100 -0.100 0.000 1.141 68 Y CB -0.438 37.977 38.460 -0.074 0.000 1.022 68 Y HN 0.088 nan 8.280 nan 0.000 0.523 69 Q N 0.032 119.870 119.800 0.064 0.000 2.045 69 Q HA -0.316 4.024 4.340 -0.000 0.000 0.215 69 Q C 2.347 178.311 176.000 -0.061 0.000 1.026 69 Q CA 2.416 58.222 55.803 0.006 0.000 0.885 69 Q CB -1.016 27.713 28.738 -0.016 0.000 0.984 69 Q HN 0.433 nan 8.270 nan 0.000 0.414 70 L N 0.875 122.001 121.223 -0.162 0.000 2.131 70 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 70 L C 2.446 178.998 176.870 -0.529 0.000 1.092 70 L CA 1.766 56.391 54.840 -0.359 0.000 0.759 70 L CB -0.434 41.359 42.059 -0.443 0.000 0.903 70 L HN 0.219 nan 8.230 nan 0.000 0.435 71 Q N 0.161 119.773 119.800 -0.312 0.000 2.020 71 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 71 Q C 2.292 178.277 176.000 -0.024 0.000 0.982 71 Q CA 2.147 57.838 55.803 -0.186 0.000 0.838 71 Q CB -0.295 28.409 28.738 -0.057 0.000 0.899 71 Q HN 0.491 nan 8.270 nan 0.000 0.423 72 K N -0.366 120.050 120.400 0.028 0.000 1.987 72 K HA -0.214 4.106 4.320 -0.000 0.000 0.216 72 K C 2.052 178.720 176.600 0.114 0.000 1.051 72 K CA 1.798 58.133 56.287 0.081 0.000 0.942 72 K CB -0.575 31.974 32.500 0.080 0.000 0.722 72 K HN 0.338 nan 8.250 nan 0.000 0.444 73 I N 0.883 121.515 120.570 0.104 0.000 2.264 73 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 73 I C 1.760 178.029 176.117 0.254 0.000 1.111 73 I CA 1.491 62.891 61.300 0.167 0.000 1.382 73 I CB -0.357 37.715 38.000 0.120 0.000 1.060 73 I HN 0.265 nan 8.210 nan 0.000 0.418 74 Y N 1.211 121.524 120.300 0.021 0.000 2.207 74 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 74 Y C 2.443 178.343 175.900 -0.001 0.000 1.156 74 Y CA 1.573 59.672 58.100 -0.000 0.000 1.182 74 Y CB -1.327 37.131 38.460 -0.003 0.000 0.979 74 Y HN 0.362 nan 8.280 nan 0.000 0.521 75 N N -0.177 118.638 118.700 0.192 0.000 2.300 75 N HA -0.094 4.645 4.740 -0.000 0.000 0.179 75 N C 1.548 177.108 175.510 0.085 0.000 1.016 75 N CA 1.104 54.221 53.050 0.112 0.000 0.876 75 N CB -0.383 38.165 38.487 0.102 0.000 0.979 75 N HN 0.436 nan 8.380 nan 0.000 0.432 76 E N 0.160 120.434 120.200 0.123 0.000 2.347 76 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 76 E C 1.483 178.082 176.600 -0.002 0.000 1.008 76 E CA 0.328 56.819 56.400 0.151 0.000 0.852 76 E CB 0.045 29.936 29.700 0.319 0.000 0.783 76 E HN 0.403 nan 8.360 nan 0.000 0.505 77 I N 0.761 121.294 120.570 -0.063 0.000 2.277 77 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 77 I C 1.970 177.987 176.117 -0.167 0.000 1.094 77 I CA 0.881 62.046 61.300 -0.225 0.000 1.393 77 I CB -0.097 37.808 38.000 -0.159 0.000 1.078 77 I HN -0.009 nan 8.210 nan 0.000 0.417 78 D N 0.981 121.333 120.400 -0.079 0.000 2.108 78 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 78 D C 2.130 178.395 176.300 -0.059 0.000 0.995 78 D CA 1.267 55.230 54.000 -0.061 0.000 0.834 78 D CB -0.048 40.737 40.800 -0.025 0.000 0.967 78 D HN 0.076 nan 8.370 nan 0.000 0.446 79 E N 0.039 120.220 120.200 -0.031 0.000 2.169 79 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 79 E C 1.913 178.489 176.600 -0.039 0.000 1.016 79 E CA 1.156 57.545 56.400 -0.018 0.000 0.817 79 E CB -0.463 29.248 29.700 0.018 0.000 0.736 79 E HN 0.336 nan 8.360 nan 0.000 0.462 80 A N 0.619 123.384 122.820 -0.091 0.000 1.841 80 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 80 A C 2.348 179.872 177.584 -0.100 0.000 1.195 80 A CA 1.227 53.189 52.037 -0.125 0.000 0.611 80 A CB -0.739 18.021 19.000 -0.399 0.000 0.835 80 A HN 0.236 nan 8.150 nan 0.000 0.443 81 L N -0.608 120.546 121.223 -0.115 0.000 2.549 81 L HA -0.085 4.255 4.340 -0.000 0.000 0.229 81 L C 2.250 179.085 176.870 -0.059 0.000 1.158 81 L CA 0.799 55.593 54.840 -0.078 0.000 0.842 81 L CB -0.193 41.820 42.059 -0.077 0.000 0.952 81 L HN 0.345 nan 8.230 nan 0.000 0.452 82 K N -0.250 120.111 120.400 -0.066 0.000 2.137 82 K HA -0.007 4.312 4.320 -0.000 0.000 0.202 82 K C 1.946 178.470 176.600 -0.126 0.000 1.052 82 K CA 1.189 57.430 56.287 -0.076 0.000 0.961 82 K CB 0.037 32.502 32.500 -0.059 0.000 0.741 82 K HN 0.311 nan 8.250 nan 0.000 0.452 83 S N 1.173 116.809 115.700 -0.107 0.000 2.803 83 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 83 S C 1.170 175.671 174.600 -0.164 0.000 0.962 83 S CA 0.731 58.852 58.200 -0.133 0.000 0.968 83 S CB 0.017 63.177 63.200 -0.067 0.000 0.786 83 S HN 0.150 nan 8.310 nan 0.000 0.527 84 K N -0.614 119.684 120.400 -0.170 0.000 2.585 84 K HA 0.329 4.649 4.320 -0.000 0.000 0.210 84 K C -0.811 175.827 176.600 0.064 0.000 1.294 84 K CA -0.474 55.776 56.287 -0.062 0.000 1.025 84 K CB 0.181 32.688 32.500 0.013 0.000 1.076 84 K HN 0.199 nan 8.250 nan 0.000 0.613 85 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 85 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 85 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 85 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 85 Y HN 0.000 nan 8.280 nan 0.000 0.758