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 1cf7_1_A DATA FIRST_RESID 16 DATA SEQUENCE SRHEKSLGLL TTKFVSLLQE AKDGVLDLKL AADTLAVRQK RRIYDITNVL DATA SEQUENCE EGIGLIEKKS KNSIQWK 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.640 174.600 0.067 0.000 1.055 16 S CA 0.000 58.231 58.200 0.051 0.000 1.107 16 S CB 0.000 63.219 63.200 0.032 0.000 0.593 17 R N 0.510 121.045 120.500 0.058 0.000 2.417 17 R HA -0.112 4.228 4.340 -0.000 0.000 0.220 17 R C 1.483 177.820 176.300 0.063 0.000 1.128 17 R CA 1.596 57.724 56.100 0.047 0.000 1.048 17 R CB -0.377 29.944 30.300 0.036 0.000 0.835 17 R HN 0.695 nan 8.270 nan 0.000 0.483 18 H N -0.396 118.677 119.070 0.004 0.000 2.582 18 H HA 0.076 4.632 4.556 -0.000 0.000 0.269 18 H C 1.327 176.658 175.328 0.004 0.000 0.962 18 H CA 0.543 56.593 56.048 0.004 0.000 1.230 18 H CB 0.519 30.283 29.762 0.003 0.000 1.445 18 H HN 0.143 nan 8.280 nan 0.000 0.528 19 E N 0.996 121.254 120.200 0.097 0.000 2.268 19 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 19 E C 0.497 177.086 176.600 -0.019 0.000 0.995 19 E CA 0.772 57.204 56.400 0.054 0.000 0.836 19 E CB 0.035 29.771 29.700 0.059 0.000 0.763 19 E HN 0.486 nan 8.360 nan 0.000 0.491 20 K N 1.740 122.120 120.400 -0.032 0.000 3.101 20 K HA 0.148 4.468 4.320 -0.000 0.000 0.229 20 K C -0.099 176.458 176.600 -0.072 0.000 1.232 20 K CA -0.182 56.082 56.287 -0.038 0.000 1.210 20 K CB 0.511 33.002 32.500 -0.014 0.000 1.284 20 K HN -0.024 nan 8.250 nan 0.000 0.448 21 S N -0.621 114.998 115.700 -0.136 0.000 2.525 21 S HA 0.247 4.716 4.470 -0.000 0.000 0.290 21 S C 1.125 175.661 174.600 -0.106 0.000 1.152 21 S CA -0.906 57.202 58.200 -0.154 0.000 1.072 21 S CB 1.433 64.453 63.200 -0.300 0.000 1.027 21 S HN 0.328 nan 8.310 nan 0.000 0.500 22 L N 2.954 124.131 121.223 -0.076 0.000 2.051 22 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 22 L C 2.540 179.376 176.870 -0.057 0.000 1.076 22 L CA 2.124 56.930 54.840 -0.057 0.000 0.758 22 L CB -1.132 40.898 42.059 -0.048 0.000 0.890 22 L HN 1.044 nan 8.230 nan 0.000 0.433 23 G N -0.377 108.382 108.800 -0.069 0.000 2.469 23 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 23 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 23 G C 1.437 176.311 174.900 -0.043 0.000 1.150 23 G CA 0.775 45.843 45.100 -0.052 0.000 0.763 23 G HN 0.234 nan 8.290 nan 0.000 0.561 24 L N 0.287 121.465 121.223 -0.075 0.000 2.005 24 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 24 L C 2.935 179.800 176.870 -0.008 0.000 1.072 24 L CA 0.995 55.811 54.840 -0.041 0.000 0.744 24 L CB -0.837 41.183 42.059 -0.065 0.000 0.895 24 L HN 0.168 nan 8.230 nan 0.000 0.433 25 L N -1.196 120.019 121.223 -0.013 0.000 2.089 25 L HA -0.319 4.021 4.340 -0.000 0.000 0.213 25 L C 2.375 179.280 176.870 0.057 0.000 1.079 25 L CA 1.720 56.572 54.840 0.020 0.000 0.758 25 L CB -0.970 41.092 42.059 0.004 0.000 0.891 25 L HN 0.350 nan 8.230 nan 0.000 0.433 26 T N -1.233 113.336 114.554 0.024 0.000 2.622 26 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 26 T C 1.854 176.610 174.700 0.093 0.000 1.047 26 T CA 2.067 64.192 62.100 0.041 0.000 1.159 26 T CB -0.444 68.423 68.868 -0.001 0.000 0.863 26 T HN 0.371 nan 8.240 nan 0.000 0.422 27 T N 2.240 116.826 114.554 0.052 0.000 2.685 27 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 27 T C 1.997 176.726 174.700 0.048 0.000 1.034 27 T CA 1.432 63.558 62.100 0.044 0.000 1.149 27 T CB -0.275 68.609 68.868 0.026 0.000 0.860 27 T HN 0.481 nan 8.240 nan 0.000 0.449 28 K N 0.150 120.584 120.400 0.056 0.000 2.025 28 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 28 K C 2.016 178.645 176.600 0.049 0.000 1.049 28 K CA 1.222 57.531 56.287 0.037 0.000 0.933 28 K CB -0.444 32.076 32.500 0.033 0.000 0.714 28 K HN 0.245 nan 8.250 nan 0.000 0.438 29 F N 1.816 121.745 119.950 -0.035 0.000 2.120 29 F HA -0.277 4.250 4.527 -0.000 0.000 0.300 29 F C 2.071 177.844 175.800 -0.044 0.000 1.095 29 F CA 1.206 59.185 58.000 -0.035 0.000 1.249 29 F CB -0.271 38.714 39.000 -0.025 0.000 0.995 29 F HN -0.244 nan 8.300 nan 0.000 0.480 30 V N -0.719 119.308 119.914 0.189 0.000 2.261 30 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 30 V C 2.470 178.514 176.094 -0.084 0.000 1.047 30 V CA 2.262 64.594 62.300 0.054 0.000 1.015 30 V CB -0.733 31.109 31.823 0.032 0.000 0.642 30 V HN 0.378 nan 8.190 nan 0.000 0.446 31 S N -0.304 115.356 115.700 -0.066 0.000 2.359 31 S HA -0.196 4.274 4.470 -0.000 0.000 0.224 31 S C 1.909 176.432 174.600 -0.129 0.000 1.035 31 S CA 1.755 59.900 58.200 -0.092 0.000 1.018 31 S CB -0.457 62.707 63.200 -0.060 0.000 0.876 31 S HN 0.482 nan 8.310 nan 0.000 0.448 32 L N 0.803 121.936 121.223 -0.151 0.000 2.013 32 L HA -0.177 4.162 4.340 -0.000 0.000 0.212 32 L C 2.349 179.076 176.870 -0.237 0.000 1.073 32 L CA 1.318 56.038 54.840 -0.200 0.000 0.753 32 L CB -0.370 41.523 42.059 -0.276 0.000 0.890 32 L HN 0.299 nan 8.230 nan 0.000 0.432 33 L N 0.306 121.352 121.223 -0.296 0.000 1.933 33 L HA -0.318 4.022 4.340 -0.000 0.000 0.220 33 L C 2.708 179.444 176.870 -0.223 0.000 1.078 33 L CA 2.527 57.210 54.840 -0.262 0.000 0.773 33 L CB -1.061 40.876 42.059 -0.204 0.000 0.890 33 L HN 0.522 nan 8.230 nan 0.000 0.434 34 Q N -1.402 118.239 119.800 -0.265 0.000 2.308 34 Q HA -0.278 4.062 4.340 -0.000 0.000 0.209 34 Q C 1.807 177.705 176.000 -0.171 0.000 0.985 34 Q CA 1.767 57.410 55.803 -0.267 0.000 0.881 34 Q CB -0.471 28.102 28.738 -0.276 0.000 0.917 34 Q HN 0.651 nan 8.270 nan 0.000 0.443 35 E N 1.987 122.102 120.200 -0.143 0.000 2.014 35 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 35 E C 0.110 176.655 176.600 -0.091 0.000 0.980 35 E CA 0.993 57.330 56.400 -0.104 0.000 0.807 35 E CB -0.471 29.173 29.700 -0.094 0.000 0.770 35 E HN 0.434 nan 8.360 nan 0.000 0.451 36 A N 2.245 125.006 122.820 -0.098 0.000 2.524 36 A HA -0.026 4.294 4.320 -0.000 0.000 0.271 36 A C 0.475 178.024 177.584 -0.059 0.000 1.097 36 A CA 0.419 52.410 52.037 -0.076 0.000 0.791 36 A CB -0.569 18.380 19.000 -0.086 0.000 1.028 36 A HN 0.237 nan 8.150 nan 0.000 0.518 37 K N 1.270 121.646 120.400 -0.041 0.000 2.332 37 K HA 0.177 4.497 4.320 -0.000 0.000 0.246 37 K C 0.364 176.962 176.600 -0.003 0.000 1.066 37 K CA 0.305 56.578 56.287 -0.024 0.000 0.898 37 K CB 0.158 32.646 32.500 -0.019 0.000 1.192 37 K HN 0.775 nan 8.250 nan 0.000 0.509 38 D N -1.966 118.441 120.400 0.013 0.000 3.000 38 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 38 D C 0.675 177.007 176.300 0.054 0.000 1.381 38 D CA 2.071 56.087 54.000 0.027 0.000 2.051 38 D CB -1.299 39.512 40.800 0.018 0.000 1.331 38 D HN 0.787 nan 8.370 nan 0.000 0.502 39 G N -0.832 108.004 108.800 0.059 0.000 2.192 39 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.193 39 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.193 39 G C 0.033 175.003 174.900 0.116 0.000 0.999 39 G CA 0.311 45.485 45.100 0.123 0.000 0.659 39 G HN 0.724 nan 8.290 nan 0.000 0.503 40 V N 1.652 121.603 119.914 0.061 0.000 2.439 40 V HA 0.749 4.869 4.120 -0.000 0.000 0.282 40 V C 0.444 176.548 176.094 0.016 0.000 1.039 40 V CA -0.567 61.762 62.300 0.049 0.000 0.913 40 V CB 1.837 33.681 31.823 0.035 0.000 0.983 40 V HN 0.338 nan 8.190 nan 0.000 0.460 41 L N 3.255 124.489 121.223 0.019 0.000 2.381 41 L HA 0.588 4.928 4.340 -0.000 0.000 0.268 41 L C -0.992 175.871 176.870 -0.011 0.000 0.997 41 L CA -0.607 54.212 54.840 -0.034 0.000 0.818 41 L CB 2.379 44.383 42.059 -0.090 0.000 1.310 41 L HN 0.679 nan 8.230 nan 0.000 0.416 42 D N 2.857 123.236 120.400 -0.034 0.000 2.373 42 D HA 0.241 4.880 4.640 -0.000 0.000 0.227 42 D C 1.175 177.465 176.300 -0.016 0.000 1.091 42 D CA -0.339 53.654 54.000 -0.011 0.000 0.840 42 D CB 1.100 41.891 40.800 -0.016 0.000 1.060 42 D HN 0.423 nan 8.370 nan 0.000 0.502 43 L N 3.118 124.354 121.223 0.021 0.000 2.263 43 L HA -0.168 4.171 4.340 -0.000 0.000 0.216 43 L C 2.065 178.933 176.870 -0.003 0.000 1.111 43 L CA 0.791 55.646 54.840 0.025 0.000 0.773 43 L CB -0.394 41.688 42.059 0.037 0.000 0.906 43 L HN 0.443 nan 8.230 nan 0.000 0.439 44 K N 0.012 120.412 120.400 0.000 0.000 2.103 44 K HA -0.106 4.213 4.320 -0.000 0.000 0.204 44 K C 2.013 178.603 176.600 -0.017 0.000 1.052 44 K CA 0.878 57.164 56.287 -0.002 0.000 0.945 44 K CB -0.380 32.124 32.500 0.006 0.000 0.722 44 K HN 0.165 nan 8.250 nan 0.000 0.443 45 L N 1.391 122.595 121.223 -0.032 0.000 1.961 45 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 45 L C 2.241 179.076 176.870 -0.057 0.000 1.072 45 L CA 2.290 57.102 54.840 -0.046 0.000 0.749 45 L CB -1.146 40.874 42.059 -0.064 0.000 0.889 45 L HN 0.140 nan 8.230 nan 0.000 0.432 46 A N -0.076 122.692 122.820 -0.088 0.000 1.903 46 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 46 A C 2.504 180.074 177.584 -0.025 0.000 1.191 46 A CA 2.815 54.795 52.037 -0.095 0.000 0.638 46 A CB -1.541 17.364 19.000 -0.159 0.000 0.823 46 A HN 0.750 nan 8.150 nan 0.000 0.451 47 A N 0.100 122.912 122.820 -0.014 0.000 1.881 47 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 47 A C 1.824 179.404 177.584 -0.007 0.000 1.215 47 A CA 2.282 54.313 52.037 -0.009 0.000 0.648 47 A CB -0.861 18.130 19.000 -0.015 0.000 0.832 47 A HN 0.607 nan 8.150 nan 0.000 0.455 48 D N -0.927 119.466 120.400 -0.012 0.000 2.075 48 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 48 D C 2.045 178.337 176.300 -0.013 0.000 0.985 48 D CA 1.969 55.963 54.000 -0.010 0.000 0.834 48 D CB -1.186 39.607 40.800 -0.013 0.000 0.987 48 D HN 0.404 nan 8.370 nan 0.000 0.452 49 T N 1.470 116.010 114.554 -0.023 0.000 2.792 49 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 49 T C 1.204 175.894 174.700 -0.017 0.000 1.059 49 T CA 0.604 62.688 62.100 -0.028 0.000 1.136 49 T CB -0.013 68.825 68.868 -0.050 0.000 0.846 49 T HN 0.065 nan 8.240 nan 0.000 0.489 50 L N 0.920 122.140 121.223 -0.005 0.000 2.865 50 L HA 0.441 4.780 4.340 -0.000 0.000 0.233 50 L C 1.431 178.307 176.870 0.010 0.000 1.320 50 L CA 0.252 55.100 54.840 0.013 0.000 1.225 50 L CB -1.482 40.605 42.059 0.047 0.000 1.542 50 L HN 0.353 nan 8.230 nan 0.000 0.432 51 A N 0.574 123.396 122.820 0.004 0.000 4.029 51 A HA -0.315 4.005 4.320 -0.000 0.000 0.268 51 A C 1.572 179.158 177.584 0.003 0.000 0.943 51 A CA 1.732 53.771 52.037 0.003 0.000 1.137 51 A CB -1.927 17.075 19.000 0.005 0.000 1.074 51 A HN 1.524 nan 8.150 nan 0.000 0.854 52 V N -3.832 116.084 119.914 0.003 0.000 4.253 52 V HA -0.021 4.099 4.120 -0.000 0.000 0.233 52 V C 2.095 178.193 176.094 0.006 0.000 0.511 52 V CA 3.789 66.091 62.300 0.004 0.000 0.872 52 V CB -3.206 28.619 31.823 0.003 0.000 0.899 52 V HN 2.471 nan 8.190 nan 0.000 1.196 53 R N -1.501 119.002 120.500 0.005 0.000 2.159 53 R HA 0.280 4.620 4.340 -0.000 0.000 0.237 53 R C 1.080 177.385 176.300 0.009 0.000 1.131 53 R CA 2.466 58.570 56.100 0.006 0.000 0.982 53 R CB -0.065 30.236 30.300 0.003 0.000 0.868 53 R HN 2.136 nan 8.270 nan 0.000 0.453 54 Q N -2.648 117.158 119.800 0.011 0.000 3.515 54 Q HA 0.047 4.387 4.340 -0.000 0.000 0.132 54 Q C -0.103 175.910 176.000 0.021 0.000 0.976 54 Q CA -0.022 55.792 55.803 0.020 0.000 1.256 54 Q CB 0.024 28.776 28.738 0.025 0.000 1.625 54 Q HN 0.181 nan 8.270 nan 0.000 0.594 55 K N 1.427 121.845 120.400 0.030 0.000 2.071 55 K HA -0.288 4.032 4.320 -0.000 0.000 0.217 55 K C 1.448 178.073 176.600 0.043 0.000 1.054 55 K CA 2.197 58.498 56.287 0.023 0.000 0.937 55 K CB 0.021 32.579 32.500 0.096 0.000 0.719 55 K HN 0.571 nan 8.250 nan 0.000 0.454 56 R N 1.234 121.822 120.500 0.147 0.000 2.189 56 R HA -0.206 4.134 4.340 -0.000 0.000 0.252 56 R C 2.105 178.490 176.300 0.141 0.000 1.134 56 R CA 2.014 58.241 56.100 0.211 0.000 0.954 56 R CB -0.504 29.865 30.300 0.115 0.000 0.890 56 R HN 0.175 nan 8.270 nan 0.000 0.443 57 R N 0.045 120.569 120.500 0.040 0.000 2.117 57 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 57 R C 2.223 178.479 176.300 -0.073 0.000 1.143 57 R CA 1.521 57.617 56.100 -0.007 0.000 0.968 57 R CB -0.827 29.465 30.300 -0.015 0.000 0.863 57 R HN 0.352 nan 8.270 nan 0.000 0.444 58 I N 0.265 120.738 120.570 -0.161 0.000 2.208 58 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 58 I C 2.076 177.995 176.117 -0.330 0.000 1.097 58 I CA 1.389 62.523 61.300 -0.277 0.000 1.363 58 I CB -1.171 36.607 38.000 -0.370 0.000 1.051 58 I HN 0.083 nan 8.210 nan 0.000 0.413 59 Y N 1.125 121.402 120.300 -0.038 0.000 2.333 59 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 59 Y C 2.389 178.244 175.900 -0.075 0.000 1.144 59 Y CA 0.813 58.885 58.100 -0.048 0.000 1.228 59 Y CB -0.790 37.657 38.460 -0.022 0.000 0.985 59 Y HN 0.242 nan 8.280 nan 0.000 0.542 60 D N 0.171 120.594 120.400 0.038 0.000 2.117 60 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 60 D C 2.200 178.451 176.300 -0.082 0.000 0.987 60 D CA 1.411 55.404 54.000 -0.010 0.000 0.829 60 D CB -0.275 40.511 40.800 -0.023 0.000 0.961 60 D HN 0.333 nan 8.370 nan 0.000 0.460 61 I N 1.097 121.557 120.570 -0.183 0.000 2.133 61 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 61 I C 2.723 178.669 176.117 -0.285 0.000 1.074 61 I CA 1.600 62.718 61.300 -0.304 0.000 1.342 61 I CB -0.679 36.953 38.000 -0.612 0.000 1.053 61 I HN 0.069 nan 8.210 nan 0.000 0.404 62 T N -0.630 113.745 114.554 -0.299 0.000 2.699 62 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 62 T C 1.722 176.398 174.700 -0.041 0.000 1.036 62 T CA 1.697 63.711 62.100 -0.143 0.000 1.147 62 T CB -0.660 68.193 68.868 -0.024 0.000 0.862 62 T HN 0.223 nan 8.240 nan 0.000 0.446 63 N N 1.317 120.012 118.700 -0.008 0.000 2.149 63 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 63 N C 2.086 177.587 175.510 -0.015 0.000 1.019 63 N CA 1.425 54.478 53.050 0.004 0.000 0.857 63 N CB -0.796 37.701 38.487 0.016 0.000 0.997 63 N HN 0.474 nan 8.380 nan 0.000 0.426 64 V N 0.811 120.707 119.914 -0.031 0.000 2.591 64 V HA 0.025 4.145 4.120 -0.000 0.000 0.249 64 V C 1.942 178.024 176.094 -0.021 0.000 1.053 64 V CA 0.808 63.093 62.300 -0.025 0.000 1.068 64 V CB -0.263 31.545 31.823 -0.026 0.000 0.689 64 V HN 0.170 nan 8.190 nan 0.000 0.462 65 L N 0.047 121.254 121.223 -0.027 0.000 2.141 65 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 65 L C 2.651 179.512 176.870 -0.016 0.000 1.094 65 L CA 2.023 56.864 54.840 0.001 0.000 0.763 65 L CB -0.491 41.589 42.059 0.036 0.000 0.908 65 L HN 0.441 nan 8.230 nan 0.000 0.437 66 E N -0.179 120.012 120.200 -0.015 0.000 2.112 66 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 66 E C 2.242 178.827 176.600 -0.025 0.000 0.979 66 E CA 0.864 57.253 56.400 -0.019 0.000 0.814 66 E CB -0.251 29.448 29.700 -0.002 0.000 0.762 66 E HN 0.496 nan 8.360 nan 0.000 0.460 67 G N 1.386 110.174 108.800 -0.019 0.000 2.432 67 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 67 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 67 G C 1.461 176.346 174.900 -0.024 0.000 1.135 67 G CA 0.451 45.539 45.100 -0.019 0.000 0.767 67 G HN 0.089 nan 8.290 nan 0.000 0.550 68 I N 0.722 121.276 120.570 -0.027 0.000 2.716 68 I HA 0.153 4.323 4.170 -0.000 0.000 0.259 68 I C 2.213 178.297 176.117 -0.054 0.000 1.172 68 I CA 1.035 62.317 61.300 -0.031 0.000 1.478 68 I CB -0.924 37.064 38.000 -0.020 0.000 1.104 68 I HN 0.386 nan 8.210 nan 0.000 0.439 69 G N 0.640 109.398 108.800 -0.071 0.000 2.131 69 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.223 69 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.223 69 G C 0.851 175.642 174.900 -0.183 0.000 0.990 69 G CA 0.143 45.182 45.100 -0.102 0.000 0.671 69 G HN 0.344 nan 8.290 nan 0.000 0.521 70 L N -0.644 120.450 121.223 -0.214 0.000 2.591 70 L HA 0.557 4.897 4.340 -0.000 0.000 0.228 70 L C 1.261 177.778 176.870 -0.590 0.000 1.133 70 L CA 0.588 55.152 54.840 -0.460 0.000 0.880 70 L CB 0.076 41.934 42.059 -0.334 0.000 1.033 70 L HN 0.425 nan 8.230 nan 0.000 0.450 71 I N -0.879 119.531 120.570 -0.267 0.000 3.298 71 I HA 0.210 4.380 4.170 -0.000 0.000 0.315 71 I C -1.588 174.488 176.117 -0.067 0.000 1.293 71 I CA -0.626 60.592 61.300 -0.137 0.000 0.926 71 I CB 2.896 40.924 38.000 0.048 0.000 1.321 71 I HN 0.025 nan 8.210 nan 0.000 0.487 72 E N 1.534 121.730 120.200 -0.007 0.000 2.388 72 E HA 0.350 4.700 4.350 -0.000 0.000 0.280 72 E C -1.893 174.729 176.600 0.037 0.000 1.019 72 E CA -1.133 55.269 56.400 0.003 0.000 0.806 72 E CB 1.526 31.213 29.700 -0.021 0.000 1.246 72 E HN 0.266 nan 8.360 nan 0.000 0.443 73 K N 1.398 121.820 120.400 0.037 0.000 2.379 73 K HA 0.117 4.437 4.320 -0.000 0.000 0.284 73 K C 0.280 176.904 176.600 0.040 0.000 1.044 73 K CA -0.119 56.199 56.287 0.051 0.000 0.974 73 K CB 1.201 33.729 32.500 0.047 0.000 0.962 73 K HN 0.464 nan 8.250 nan 0.000 0.474 74 K N 0.775 121.204 120.400 0.047 0.000 2.313 74 K HA 0.074 4.394 4.320 -0.000 0.000 0.197 74 K C -0.293 176.328 176.600 0.034 0.000 1.061 74 K CA 0.453 56.762 56.287 0.037 0.000 0.980 74 K CB 0.624 33.148 32.500 0.041 0.000 0.888 74 K HN 0.491 nan 8.250 nan 0.000 0.502 75 S N 0.397 116.122 115.700 0.041 0.000 2.580 75 S HA 0.072 4.542 4.470 -0.000 0.000 0.281 75 S C -2.000 172.629 174.600 0.048 0.000 1.129 75 S CA -1.091 57.131 58.200 0.038 0.000 0.862 75 S CB 1.453 64.671 63.200 0.031 0.000 1.090 75 S HN 0.352 nan 8.310 nan 0.000 0.451 76 K N 1.667 122.095 120.400 0.046 0.000 2.548 76 K HA -0.058 4.262 4.320 -0.000 0.000 0.277 76 K C -0.050 176.589 176.600 0.065 0.000 1.001 76 K CA 1.373 57.694 56.287 0.057 0.000 1.102 76 K CB -0.706 31.821 32.500 0.045 0.000 0.848 76 K HN 0.740 nan 8.250 nan 0.000 0.487 77 N N -0.276 118.478 118.700 0.090 0.000 2.753 77 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 77 N C -1.101 174.451 175.510 0.070 0.000 1.097 77 N CA 1.023 54.124 53.050 0.086 0.000 0.786 77 N CB -0.678 37.848 38.487 0.064 0.000 1.137 77 N HN 0.681 nan 8.380 nan 0.000 0.566 78 S N -0.365 115.380 115.700 0.075 0.000 2.536 78 S HA 0.786 5.256 4.470 -0.000 0.000 0.271 78 S C -1.618 173.031 174.600 0.082 0.000 1.134 78 S CA -0.842 57.399 58.200 0.067 0.000 0.897 78 S CB 1.067 64.296 63.200 0.048 0.000 1.094 78 S HN 0.353 nan 8.310 nan 0.000 0.473 79 I N 1.282 121.908 120.570 0.094 0.000 2.894 79 I HA 0.736 4.906 4.170 -0.000 0.000 0.302 79 I C -0.957 175.230 176.117 0.115 0.000 1.188 79 I CA -0.797 60.569 61.300 0.111 0.000 1.014 79 I CB 1.860 39.953 38.000 0.156 0.000 1.242 79 I HN 0.598 nan 8.210 nan 0.000 0.430 80 Q N 4.693 124.556 119.800 0.104 0.000 2.307 80 Q HA 0.314 4.653 4.340 -0.000 0.000 0.262 80 Q C -1.395 174.693 176.000 0.146 0.000 0.961 80 Q CA -0.549 55.322 55.803 0.113 0.000 0.882 80 Q CB 1.569 30.345 28.738 0.063 0.000 1.264 80 Q HN 0.839 nan 8.270 nan 0.000 0.446 81 W N 6.367 127.689 121.300 0.036 0.000 2.251 81 W HA 0.269 4.929 4.660 0.000 0.000 0.327 81 W C -0.158 176.379 176.519 0.030 0.000 1.361 81 W CA 0.302 57.670 57.345 0.040 0.000 1.234 81 W CB 0.448 29.927 29.460 0.032 0.000 1.212 81 W HN 0.902 nan 8.180 nan 0.000 0.557 82 K N 0.000 119.785 120.400 -1.025 0.000 2.780 82 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 82 K CA 0.000 55.764 56.287 -0.872 0.000 0.838 82 K CB 0.000 31.996 32.500 -0.840 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543