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 2ow8_1_o DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRCVRCGRAR SVYRFFGLCR ICLRELAHKG DATA SEQUENCE QLPGVRKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 R N -0.316 120.193 120.500 0.015 0.000 5.157 3 R HA 0.083 4.423 4.340 -0.000 0.000 0.038 3 R C 0.305 176.617 176.300 0.020 0.000 0.793 3 R CA 0.578 56.689 56.100 0.018 0.000 1.875 3 R CB -0.305 30.007 30.300 0.019 0.000 1.170 3 R HN 0.189 nan 8.270 nan 0.000 0.436 4 K N -0.767 119.645 120.400 0.020 0.000 3.528 4 K HA -0.303 4.017 4.320 -0.000 0.000 0.287 4 K C 1.105 177.721 176.600 0.026 0.000 0.947 4 K CA 1.891 58.191 56.287 0.021 0.000 1.184 4 K CB -2.027 30.484 32.500 0.018 0.000 1.474 4 K HN 0.470 nan 8.250 nan 0.000 0.435 5 A N 1.847 124.684 122.820 0.029 0.000 1.903 5 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 5 A C 2.241 179.853 177.584 0.047 0.000 1.191 5 A CA 2.653 54.713 52.037 0.037 0.000 0.638 5 A CB -0.863 18.161 19.000 0.040 0.000 0.823 5 A HN 0.602 nan 8.150 nan 0.000 0.451 6 L N -1.048 120.201 121.223 0.043 0.000 2.502 6 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 6 L C 0.352 177.250 176.870 0.047 0.000 1.131 6 L CA 0.965 55.831 54.840 0.043 0.000 0.789 6 L CB -1.100 40.976 42.059 0.027 0.000 0.907 6 L HN 0.341 nan 8.230 nan 0.000 0.445 7 I N 2.298 122.896 120.570 0.046 0.000 2.347 7 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 7 I C 0.937 177.091 176.117 0.062 0.000 1.090 7 I CA 0.458 61.786 61.300 0.045 0.000 1.314 7 I CB -0.081 37.940 38.000 0.035 0.000 1.423 7 I HN 0.686 nan 8.210 nan 0.000 0.503 8 E N 5.022 125.267 120.200 0.075 0.000 1.471 8 E HA -0.170 4.180 4.350 -0.000 0.000 0.231 8 E C 1.057 177.737 176.600 0.132 0.000 1.060 8 E CA -0.331 56.128 56.400 0.098 0.000 1.360 8 E CB -0.456 29.310 29.700 0.109 0.000 4.400 8 E HN 0.288 nan 8.360 nan 0.000 0.786 9 K N 2.305 122.811 120.400 0.177 0.000 1.987 9 K HA 0.033 4.353 4.320 -0.000 0.000 0.216 9 K C 1.983 178.614 176.600 0.051 0.000 1.051 9 K CA 2.518 58.898 56.287 0.154 0.000 0.942 9 K CB -0.731 31.677 32.500 -0.153 0.000 0.722 9 K HN 0.293 nan 8.250 nan 0.000 0.444 10 A N 1.607 124.431 122.820 0.008 0.000 2.121 10 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 10 A C 2.037 179.633 177.584 0.020 0.000 1.154 10 A CA 1.487 53.525 52.037 0.001 0.000 0.679 10 A CB -0.486 18.513 19.000 -0.001 0.000 0.795 10 A HN 0.555 nan 8.150 nan 0.000 0.458 11 K N -0.776 119.647 120.400 0.039 0.000 2.442 11 K HA -0.180 4.140 4.320 -0.000 0.000 0.200 11 K C -0.330 176.291 176.600 0.035 0.000 1.045 11 K CA 0.552 56.863 56.287 0.040 0.000 0.937 11 K CB -0.110 32.421 32.500 0.052 0.000 0.757 11 K HN 0.278 nan 8.250 nan 0.000 0.474 12 R N -1.388 119.133 120.500 0.036 0.000 0.993 12 R HA -0.126 4.214 4.340 -0.000 0.000 0.431 12 R C -0.299 176.026 176.300 0.042 0.000 1.365 12 R CA 1.178 57.293 56.100 0.025 0.000 1.251 12 R CB -2.093 28.212 30.300 0.008 0.000 3.538 12 R HN 0.463 nan 8.270 nan 0.000 0.512 13 T N 1.338 115.913 114.554 0.036 0.000 3.622 13 T HA -0.153 4.197 4.350 -0.000 0.000 0.380 13 T C -0.904 173.860 174.700 0.106 0.000 0.764 13 T CA 0.947 63.088 62.100 0.069 0.000 1.908 13 T CB -0.550 68.353 68.868 0.058 0.000 1.771 13 T HN 0.448 nan 8.240 nan 0.000 0.706 14 P HA -0.117 nan 4.420 nan 0.000 0.217 14 P C 1.075 178.432 177.300 0.094 0.000 1.148 14 P CA 1.816 64.978 63.100 0.104 0.000 0.834 14 P CB 0.209 31.995 31.700 0.143 0.000 0.783 15 K N -5.117 115.365 120.400 0.136 0.000 2.398 15 K HA 0.248 4.568 4.320 -0.000 0.000 0.176 15 K C -0.349 176.465 176.600 0.357 0.000 1.870 15 K CA -0.024 56.349 56.287 0.144 0.000 1.038 15 K CB 0.699 33.224 32.500 0.043 0.000 1.717 15 K HN -0.048 nan 8.250 nan 0.000 0.546 16 F N -1.003 118.951 119.950 0.007 0.000 2.891 16 F HA 0.053 4.580 4.527 -0.000 0.000 0.311 16 F C 0.087 175.892 175.800 0.009 0.000 0.867 16 F CA -0.196 57.806 58.000 0.004 0.000 0.858 16 F CB 0.003 39.002 39.000 -0.002 0.000 3.438 16 F HN -0.233 nan 8.300 nan 0.000 0.269 17 K N 0.576 121.031 120.400 0.090 0.000 2.001 17 K HA 0.028 4.348 4.320 -0.000 0.000 0.208 17 K C 1.446 178.094 176.600 0.080 0.000 1.048 17 K CA 1.888 58.194 56.287 0.032 0.000 0.932 17 K CB -0.884 31.603 32.500 -0.021 0.000 0.715 17 K HN 0.458 nan 8.250 nan 0.000 0.437 18 V N -0.728 119.257 119.914 0.117 0.000 3.078 18 V HA -0.031 4.089 4.120 -0.000 0.000 0.265 18 V C 0.748 176.885 176.094 0.072 0.000 1.122 18 V CA 0.906 63.257 62.300 0.084 0.000 1.141 18 V CB -0.697 31.174 31.823 0.081 0.000 0.735 18 V HN 0.075 nan 8.190 nan 0.000 0.498 19 R N 1.582 122.139 120.500 0.094 0.000 4.031 19 R HA 0.680 5.020 4.340 -0.000 0.000 0.269 19 R C 0.373 176.719 176.300 0.077 0.000 1.668 19 R CA 0.676 56.806 56.100 0.050 0.000 1.432 19 R CB -0.152 30.179 30.300 0.051 0.000 1.374 19 R HN 0.669 nan 8.270 nan 0.000 0.681 20 A N -0.078 122.814 122.820 0.119 0.000 2.284 20 A HA 0.653 4.973 4.320 -0.000 0.000 0.317 20 A C -0.303 177.526 177.584 0.409 0.000 1.120 20 A CA -0.383 51.808 52.037 0.257 0.000 0.900 20 A CB 0.555 19.636 19.000 0.136 0.000 1.319 20 A HN 0.505 nan 8.150 nan 0.000 0.494 21 Y N -4.369 115.928 120.300 -0.005 0.000 2.919 21 Y HA 0.201 4.751 4.550 -0.000 0.000 0.339 21 Y C -0.016 175.883 175.900 -0.003 0.000 0.897 21 Y CA -0.012 58.087 58.100 -0.001 0.000 0.902 21 Y CB -1.355 37.110 38.460 0.008 0.000 1.387 21 Y HN 1.254 nan 8.280 nan 0.000 0.528 22 T N 2.352 116.682 114.554 -0.374 0.000 0.544 22 T HA 0.094 4.444 4.350 -0.000 0.000 0.774 22 T C -1.175 173.206 174.700 -0.532 0.000 0.992 22 T CA 0.644 62.522 62.100 -0.371 0.000 4.075 22 T CB -0.121 68.644 68.868 -0.171 0.000 2.302 22 T HN 0.795 nan 8.240 nan 0.000 0.398 23 R N 1.253 121.515 120.500 -0.397 0.000 2.566 23 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 23 R C -0.330 175.906 176.300 -0.107 0.000 1.071 23 R CA -0.656 55.276 56.100 -0.280 0.000 0.915 23 R CB 1.486 31.559 30.300 -0.379 0.000 1.228 23 R HN 0.922 nan 8.270 nan 0.000 0.449 24 C N 3.357 122.635 119.300 -0.037 0.000 2.634 24 C HA 0.105 4.565 4.460 -0.000 0.000 0.418 24 C C 2.045 177.042 174.990 0.011 0.000 1.373 24 C CA 0.037 59.063 59.018 0.014 0.000 1.756 24 C CB -0.381 27.373 27.740 0.025 0.000 2.589 24 C HN 0.605 nan 8.230 nan 0.000 0.602 25 V N 6.749 126.682 119.914 0.031 0.000 3.174 25 V HA 0.056 4.176 4.120 -0.000 0.000 0.254 25 V C 2.289 178.399 176.094 0.027 0.000 1.120 25 V CA 1.330 63.647 62.300 0.028 0.000 1.114 25 V CB -0.826 31.020 31.823 0.038 0.000 0.756 25 V HN 0.963 nan 8.190 nan 0.000 0.467 26 R N 0.905 121.422 120.500 0.028 0.000 2.072 26 R HA -0.083 4.257 4.340 -0.000 0.000 0.221 26 R C 2.169 178.475 176.300 0.011 0.000 1.166 26 R CA 2.453 58.562 56.100 0.016 0.000 0.917 26 R CB -1.082 29.221 30.300 0.004 0.000 0.815 26 R HN 0.662 nan 8.270 nan 0.000 0.444 27 C N -1.007 118.299 119.300 0.010 0.000 3.183 27 C HA 0.514 4.974 4.460 -0.000 0.000 0.285 27 C C 0.857 175.856 174.990 0.014 0.000 1.313 27 C CA -0.044 58.980 59.018 0.010 0.000 1.711 27 C CB -0.611 27.133 27.740 0.006 0.000 2.135 27 C HN 0.742 nan 8.230 nan 0.000 0.651 28 G N 1.963 110.772 108.800 0.015 0.000 2.402 28 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.241 28 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.241 28 G C -0.431 174.478 174.900 0.016 0.000 0.871 28 G CA 0.312 45.419 45.100 0.012 0.000 1.232 28 G HN 0.882 nan 8.290 nan 0.000 0.369 29 R N 1.204 121.714 120.500 0.016 0.000 2.674 29 R HA 0.879 5.219 4.340 -0.000 0.000 0.266 29 R C 1.052 177.364 176.300 0.020 0.000 1.016 29 R CA 0.338 56.452 56.100 0.024 0.000 1.062 29 R CB 1.432 31.749 30.300 0.028 0.000 1.142 29 R HN 0.860 nan 8.270 nan 0.000 0.517 30 A N 1.467 124.310 122.820 0.038 0.000 1.977 30 A HA 0.162 4.482 4.320 -0.000 0.000 0.197 30 A C 1.649 179.271 177.584 0.064 0.000 1.554 30 A CA 0.120 52.189 52.037 0.054 0.000 1.037 30 A CB -0.137 18.921 19.000 0.097 0.000 1.083 30 A HN 0.541 nan 8.150 nan 0.000 0.471 31 R N 1.852 122.386 120.500 0.057 0.000 2.066 31 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 31 R C 1.280 177.613 176.300 0.055 0.000 1.131 31 R CA 2.221 58.353 56.100 0.054 0.000 0.955 31 R CB -0.393 29.933 30.300 0.043 0.000 0.851 31 R HN 0.498 nan 8.270 nan 0.000 0.432 32 S N 0.300 116.033 115.700 0.054 0.000 2.489 32 S HA 0.248 4.718 4.470 -0.000 0.000 0.237 32 S C -0.006 174.644 174.600 0.084 0.000 1.220 32 S CA -0.437 57.802 58.200 0.065 0.000 1.231 32 S CB -0.208 63.022 63.200 0.051 0.000 0.900 32 S HN 0.164 nan 8.310 nan 0.000 0.492 33 V N 0.680 120.637 119.914 0.073 0.000 2.485 33 V HA 0.407 4.527 4.120 -0.000 0.000 0.287 33 V C 0.406 176.583 176.094 0.139 0.000 1.022 33 V CA -0.595 61.747 62.300 0.070 0.000 1.067 33 V CB -0.769 31.046 31.823 -0.013 0.000 0.967 33 V HN 0.510 nan 8.190 nan 0.000 0.479 34 Y N 5.826 126.153 120.300 0.044 0.000 2.561 34 Y HA 0.546 5.096 4.550 0.000 0.000 0.422 34 Y C 1.495 177.415 175.900 0.032 0.000 1.402 34 Y CA -0.654 57.496 58.100 0.083 0.000 1.876 34 Y CB 0.755 39.327 38.460 0.187 0.000 1.768 34 Y HN 0.638 nan 8.280 nan 0.000 0.631 35 R N -0.924 118.952 120.500 -1.040 0.000 2.428 35 R HA 0.104 4.444 4.340 -0.000 0.000 0.193 35 R C 1.430 177.166 176.300 -0.940 0.000 0.852 35 R CA 0.301 55.861 56.100 -0.900 0.000 1.055 35 R CB -0.733 29.033 30.300 -0.891 0.000 1.343 35 R HN 0.560 nan 8.270 nan 0.000 0.655 36 F N 0.387 119.641 119.950 -1.159 0.000 2.795 36 F HA 0.197 4.724 4.527 -0.000 0.000 0.303 36 F C 0.549 175.762 175.800 -0.978 0.000 1.186 36 F CA 0.698 58.251 58.000 -0.744 0.000 1.415 36 F CB 0.020 38.732 39.000 -0.480 0.000 1.106 36 F HN -0.051 nan 8.300 nan 0.000 0.558 37 F N -2.958 117.062 119.950 0.118 0.000 2.720 37 F HA 0.234 4.761 4.527 -0.000 0.000 0.405 37 F C 1.861 177.693 175.800 0.053 0.000 0.853 37 F CA 0.215 58.305 58.000 0.151 0.000 0.962 37 F CB -0.234 38.923 39.000 0.262 0.000 1.135 37 F HN -0.189 nan 8.300 nan 0.000 0.587 38 G N 1.866 110.770 108.800 0.173 0.000 2.284 38 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 38 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 38 G C 0.308 175.274 174.900 0.111 0.000 0.997 38 G CA 0.456 45.588 45.100 0.054 0.000 0.621 38 G HN 0.259 nan 8.290 nan 0.000 0.534 39 L N 1.808 123.159 121.223 0.214 0.000 2.461 39 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 39 L C 2.077 179.016 176.870 0.115 0.000 1.197 39 L CA -0.498 54.424 54.840 0.137 0.000 0.836 39 L CB 0.245 42.371 42.059 0.111 0.000 1.105 39 L HN 0.549 nan 8.230 nan 0.000 0.477 40 C N 1.473 120.807 119.300 0.056 0.000 2.502 40 C HA 0.015 4.475 4.460 -0.000 0.000 0.404 40 C C 1.969 176.976 174.990 0.028 0.000 1.409 40 C CA -0.616 58.427 59.018 0.042 0.000 1.648 40 C CB -0.562 27.191 27.740 0.021 0.000 2.571 40 C HN 1.084 nan 8.230 nan 0.000 0.601 41 R N 2.734 123.254 120.500 0.034 0.000 2.261 41 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 41 R C 1.343 177.627 176.300 -0.026 0.000 1.141 41 R CA 1.599 57.694 56.100 -0.007 0.000 1.001 41 R CB -0.433 29.871 30.300 0.006 0.000 0.866 41 R HN 0.794 nan 8.270 nan 0.000 0.468 42 I N 1.907 122.471 120.570 -0.009 0.000 2.032 42 I HA -0.356 3.814 4.170 -0.000 0.000 0.228 42 I C 2.644 178.743 176.117 -0.029 0.000 1.030 42 I CA 1.015 62.309 61.300 -0.011 0.000 1.318 42 I CB -1.875 36.124 38.000 -0.002 0.000 1.049 42 I HN 0.288 nan 8.210 nan 0.000 0.387 43 C N 1.203 120.480 119.300 -0.039 0.000 2.294 43 C HA -0.271 4.189 4.460 -0.000 0.000 0.265 43 C C 2.914 177.838 174.990 -0.110 0.000 1.115 43 C CA 1.363 60.337 59.018 -0.074 0.000 1.809 43 C CB -1.656 26.026 27.740 -0.096 0.000 2.010 43 C HN 0.491 nan 8.230 nan 0.000 0.425 44 L N 0.485 121.621 121.223 -0.144 0.000 1.980 44 L HA -0.342 3.998 4.340 -0.000 0.000 0.232 44 L C 2.766 179.569 176.870 -0.112 0.000 1.092 44 L CA 2.529 57.256 54.840 -0.188 0.000 0.808 44 L CB -1.160 40.780 42.059 -0.198 0.000 0.908 44 L HN 0.458 nan 8.230 nan 0.000 0.442 45 R N 0.243 120.712 120.500 -0.052 0.000 2.162 45 R HA -0.274 4.066 4.340 -0.000 0.000 0.245 45 R C 2.079 178.458 176.300 0.131 0.000 1.129 45 R CA 2.505 58.616 56.100 0.019 0.000 0.940 45 R CB -0.264 30.047 30.300 0.017 0.000 0.875 45 R HN 0.405 nan 8.270 nan 0.000 0.437 46 E N 0.948 121.222 120.200 0.123 0.000 2.002 46 E HA -0.188 4.162 4.350 -0.000 0.000 0.205 46 E C 2.018 178.467 176.600 -0.252 0.000 1.020 46 E CA 1.568 58.104 56.400 0.226 0.000 0.856 46 E CB -0.551 29.216 29.700 0.112 0.000 0.788 46 E HN 0.236 nan 8.360 nan 0.000 0.477 47 L N 0.608 121.707 121.223 -0.207 0.000 2.211 47 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 47 L C 2.123 178.822 176.870 -0.285 0.000 1.092 47 L CA 1.854 56.540 54.840 -0.256 0.000 0.767 47 L CB -1.753 40.187 42.059 -0.198 0.000 0.894 47 L HN 0.180 nan 8.230 nan 0.000 0.437 48 A N 0.604 123.296 122.820 -0.214 0.000 1.827 48 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 48 A C 2.208 179.703 177.584 -0.149 0.000 1.212 48 A CA 1.681 53.636 52.037 -0.137 0.000 0.624 48 A CB -1.224 17.745 19.000 -0.051 0.000 0.853 48 A HN 0.655 nan 8.150 nan 0.000 0.450 49 H N 0.096 119.130 119.070 -0.060 0.000 2.400 49 H HA -0.224 4.332 4.556 -0.000 0.000 0.295 49 H C 1.773 177.075 175.328 -0.044 0.000 1.118 49 H CA 1.745 57.764 56.048 -0.048 0.000 1.256 49 H CB -0.743 28.995 29.762 -0.040 0.000 1.365 49 H HN 0.574 nan 8.280 nan 0.000 0.502 50 K N 1.494 121.560 120.400 -0.556 0.000 1.980 50 K HA -0.148 4.172 4.320 -0.000 0.000 0.229 50 K C 1.161 177.669 176.600 -0.153 0.000 1.026 50 K CA 2.520 58.613 56.287 -0.324 0.000 1.055 50 K CB -0.489 31.799 32.500 -0.355 0.000 0.741 50 K HN 0.594 nan 8.250 nan 0.000 0.448 51 G N 0.412 109.126 108.800 -0.145 0.000 2.598 51 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.221 51 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.221 51 G C 0.448 175.301 174.900 -0.079 0.000 1.019 51 G CA 0.445 45.490 45.100 -0.092 0.000 0.912 51 G HN 0.545 nan 8.290 nan 0.000 0.574 52 Q N -0.149 119.597 119.800 -0.091 0.000 2.172 52 Q HA 0.118 4.458 4.340 -0.000 0.000 0.200 52 Q C 0.967 176.933 176.000 -0.058 0.000 0.964 52 Q CA 0.354 56.115 55.803 -0.069 0.000 0.855 52 Q CB -0.092 28.601 28.738 -0.075 0.000 0.918 52 Q HN 0.320 nan 8.270 nan 0.000 0.444 53 L N 4.227 125.409 121.223 -0.068 0.000 2.615 53 L HA 0.025 4.365 4.340 -0.000 0.000 0.271 53 L C -1.806 175.039 176.870 -0.042 0.000 1.183 53 L CA -0.325 54.483 54.840 -0.054 0.000 0.933 53 L CB -0.219 41.800 42.059 -0.067 0.000 1.199 53 L HN 0.251 nan 8.230 nan 0.000 0.487 54 P HA 0.153 nan 4.420 nan 0.000 0.238 54 P C 0.290 177.571 177.300 -0.032 0.000 1.714 54 P CA 0.168 63.251 63.100 -0.028 0.000 0.908 54 P CB 0.171 31.860 31.700 -0.019 0.000 1.893 55 G N -0.990 107.786 108.800 -0.040 0.000 2.145 55 G HA2 0.275 4.235 3.960 -0.000 0.000 0.174 55 G HA3 0.275 4.235 3.960 -0.000 0.000 0.174 55 G C -1.577 173.290 174.900 -0.054 0.000 1.726 55 G CA -0.266 44.807 45.100 -0.045 0.000 1.080 55 G HN 0.364 nan 8.290 nan 0.000 0.606 56 V N 2.268 122.146 119.914 -0.061 0.000 3.199 56 V HA 0.557 4.677 4.120 -0.000 0.000 0.232 56 V C -0.742 175.308 176.094 -0.074 0.000 1.830 56 V CA -0.242 62.015 62.300 -0.072 0.000 0.838 56 V CB 0.663 32.444 31.823 -0.069 0.000 1.171 56 V HN 1.315 nan 8.190 nan 0.000 0.535 57 R N 4.619 125.066 120.500 -0.089 0.000 2.837 57 R HA 0.608 4.948 4.340 -0.000 0.000 0.271 57 R C -0.653 175.574 176.300 -0.122 0.000 0.993 57 R CA -1.060 54.988 56.100 -0.088 0.000 0.931 57 R CB 1.702 31.956 30.300 -0.077 0.000 1.206 57 R HN 0.489 nan 8.270 nan 0.000 0.474 58 K N 2.174 122.510 120.400 -0.106 0.000 2.163 58 K HA 0.036 4.356 4.320 -0.000 0.000 0.267 58 K C 0.098 176.568 176.600 -0.215 0.000 1.098 58 K CA 0.260 56.466 56.287 -0.136 0.000 1.062 58 K CB 0.334 32.791 32.500 -0.072 0.000 1.033 58 K HN 0.655 nan 8.250 nan 0.000 0.396 59 A N 2.824 125.415 122.820 -0.382 0.000 2.215 59 A HA -0.073 4.247 4.320 -0.000 0.000 0.208 59 A C 1.001 178.141 177.584 -0.739 0.000 1.296 59 A CA 0.287 51.966 52.037 -0.598 0.000 0.918 59 A CB -0.354 18.142 19.000 -0.841 0.000 0.806 59 A HN 0.519 nan 8.150 nan 0.000 0.490 60 S N 1.511 117.028 115.700 -0.305 0.000 3.068 60 S HA 0.046 4.516 4.470 -0.000 0.000 0.358 60 S C 0.334 175.158 174.600 0.372 0.000 1.007 60 S CA 0.059 58.323 58.200 0.107 0.000 1.853 60 S CB -0.855 62.402 63.200 0.094 0.000 1.250 60 S HN 0.559 nan 8.310 nan 0.000 0.639 61 W N 0.000 121.300 121.300 0.000 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.345 57.345 0.000 0.000 1.226 61 W CB 0.000 29.460 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535