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 2rax_1_F DATA FIRST_RESID 19 DATA SEQUENCE MKLASFLKDF DREVEIRIKQ IESDRQNLLK EVDNLYNIEI LRLPKALREM DATA SEQUENCE NWLDYFAL 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.315 176.300 0.024 0.000 1.140 19 M CA 0.000 55.312 55.300 0.020 0.000 0.988 19 M CB 0.000 32.610 32.600 0.016 0.000 1.302 20 K N 1.232 121.645 120.400 0.022 0.000 5.560 20 K HA -0.048 4.272 4.320 0.000 0.000 0.669 20 K C -0.812 175.809 176.600 0.034 0.000 2.466 20 K CA 0.144 56.446 56.287 0.024 0.000 1.913 20 K CB -0.336 32.180 32.500 0.026 0.000 2.891 20 K HN 0.802 nan 8.250 nan 0.000 0.152 21 L N 1.847 123.086 121.223 0.027 0.000 2.217 21 L HA 0.157 4.497 4.340 0.000 0.000 0.211 21 L C 0.978 177.893 176.870 0.075 0.000 1.107 21 L CA 2.074 56.929 54.840 0.025 0.000 0.783 21 L CB -0.482 41.567 42.059 -0.016 0.000 0.919 21 L HN 0.740 nan 8.230 nan 0.000 0.442 22 A N -0.206 122.667 122.820 0.089 0.000 3.063 22 A HA 0.239 4.559 4.320 0.000 0.000 0.263 22 A C 1.209 178.869 177.584 0.127 0.000 1.736 22 A CA 0.462 52.589 52.037 0.149 0.000 1.408 22 A CB -0.604 18.465 19.000 0.115 0.000 1.108 22 A HN 0.500 nan 8.150 nan 0.000 0.621 23 S N -0.685 115.103 115.700 0.146 0.000 2.666 23 S HA 0.072 4.542 4.470 0.000 0.000 0.239 23 S C 1.214 175.920 174.600 0.177 0.000 1.031 23 S CA 0.038 58.309 58.200 0.118 0.000 1.015 23 S CB -0.565 62.687 63.200 0.086 0.000 0.981 23 S HN 0.503 nan 8.310 nan 0.000 0.547 24 F N 3.228 123.196 119.950 0.030 0.000 2.043 24 F HA -0.095 4.432 4.527 0.000 0.000 0.297 24 F C 1.569 177.413 175.800 0.074 0.000 1.118 24 F CA 1.331 59.352 58.000 0.036 0.000 1.202 24 F CB -0.877 38.128 39.000 0.009 0.000 0.965 24 F HN 0.220 nan 8.300 nan 0.000 0.482 25 L N 1.215 122.433 121.223 -0.008 0.000 1.971 25 L HA -0.224 4.117 4.340 0.000 0.000 0.215 25 L C 2.885 179.761 176.870 0.011 0.000 1.072 25 L CA 3.146 57.944 54.840 -0.070 0.000 0.758 25 L CB -2.039 40.026 42.059 0.011 0.000 0.889 25 L HN 0.269 nan 8.230 nan 0.000 0.433 26 K N -0.621 119.800 120.400 0.036 0.000 2.107 26 K HA -0.271 4.049 4.320 0.000 0.000 0.211 26 K C 1.888 178.499 176.600 0.017 0.000 1.049 26 K CA 2.225 58.528 56.287 0.026 0.000 0.927 26 K CB -1.443 31.078 32.500 0.034 0.000 0.714 26 K HN 0.465 nan 8.250 nan 0.000 0.452 27 D N -0.940 119.483 120.400 0.038 0.000 2.097 27 D HA -0.061 4.579 4.640 0.000 0.000 0.195 27 D C 1.688 178.001 176.300 0.023 0.000 0.989 27 D CA 1.147 55.171 54.000 0.041 0.000 0.827 27 D CB -0.419 40.437 40.800 0.093 0.000 0.966 27 D HN 0.462 nan 8.370 nan 0.000 0.456 28 F N 1.722 121.557 119.950 -0.190 0.000 2.171 28 F HA -0.160 4.367 4.527 0.000 0.000 0.300 28 F C 1.908 177.631 175.800 -0.129 0.000 1.090 28 F CA 1.255 59.128 58.000 -0.211 0.000 1.293 28 F CB -0.202 38.577 39.000 -0.368 0.000 1.013 28 F HN -0.111 nan 8.300 nan 0.000 0.486 29 D N 0.170 120.482 120.400 -0.145 0.000 2.133 29 D HA -0.246 4.394 4.640 0.000 0.000 0.195 29 D C 2.336 178.506 176.300 -0.216 0.000 0.997 29 D CA 1.105 54.985 54.000 -0.200 0.000 0.840 29 D CB -0.179 40.574 40.800 -0.078 0.000 0.947 29 D HN 0.181 nan 8.370 nan 0.000 0.452 30 R N 0.787 121.204 120.500 -0.139 0.000 2.092 30 R HA -0.108 4.232 4.340 0.000 0.000 0.231 30 R C 2.249 178.464 176.300 -0.141 0.000 1.119 30 R CA 1.059 57.094 56.100 -0.108 0.000 0.970 30 R CB -0.502 29.765 30.300 -0.053 0.000 0.864 30 R HN 0.452 nan 8.270 nan 0.000 0.440 31 E N -0.175 119.916 120.200 -0.183 0.000 2.038 31 E HA -0.161 4.189 4.350 0.000 0.000 0.195 31 E C 1.932 178.378 176.600 -0.256 0.000 1.000 31 E CA 1.811 58.101 56.400 -0.182 0.000 0.803 31 E CB 0.034 29.645 29.700 -0.149 0.000 0.750 31 E HN 0.047 nan 8.360 nan 0.000 0.448 32 V N 1.147 120.787 119.914 -0.457 0.000 2.252 32 V HA -0.315 3.805 4.120 0.000 0.000 0.249 32 V C 2.431 178.396 176.094 -0.215 0.000 1.056 32 V CA 2.413 64.481 62.300 -0.387 0.000 1.022 32 V CB -0.774 30.744 31.823 -0.509 0.000 0.641 32 V HN 0.405 nan 8.190 nan 0.000 0.445 33 E N -0.159 119.928 120.200 -0.189 0.000 2.065 33 E HA -0.280 4.070 4.350 0.000 0.000 0.201 33 E C 2.086 178.631 176.600 -0.092 0.000 1.016 33 E CA 2.287 58.617 56.400 -0.118 0.000 0.818 33 E CB -0.262 29.380 29.700 -0.097 0.000 0.749 33 E HN 0.606 nan 8.360 nan 0.000 0.453 34 I N 0.058 120.573 120.570 -0.091 0.000 2.099 34 I HA -0.328 3.842 4.170 0.000 0.000 0.239 34 I C 2.717 178.797 176.117 -0.062 0.000 1.066 34 I CA 1.529 62.790 61.300 -0.065 0.000 1.324 34 I CB -0.241 37.725 38.000 -0.056 0.000 1.037 34 I HN 0.084 nan 8.210 nan 0.000 0.401 35 R N 0.368 120.822 120.500 -0.078 0.000 2.096 35 R HA -0.123 4.217 4.340 0.000 0.000 0.235 35 R C 2.292 178.560 176.300 -0.054 0.000 1.127 35 R CA 1.222 57.285 56.100 -0.061 0.000 0.968 35 R CB -0.238 30.021 30.300 -0.069 0.000 0.861 35 R HN 0.333 nan 8.270 nan 0.000 0.440 36 I N 1.226 121.756 120.570 -0.067 0.000 2.099 36 I HA -0.347 3.823 4.170 0.000 0.000 0.239 36 I C 2.464 178.557 176.117 -0.040 0.000 1.066 36 I CA 1.520 62.788 61.300 -0.052 0.000 1.324 36 I CB -0.877 37.088 38.000 -0.058 0.000 1.037 36 I HN 0.246 nan 8.210 nan 0.000 0.401 37 K N 0.557 120.932 120.400 -0.041 0.000 2.089 37 K HA -0.317 4.004 4.320 0.000 0.000 0.210 37 K C 2.204 178.789 176.600 -0.025 0.000 1.048 37 K CA 2.109 58.378 56.287 -0.031 0.000 0.926 37 K CB -0.072 32.409 32.500 -0.031 0.000 0.714 37 K HN 0.169 nan 8.250 nan 0.000 0.448 38 Q N 0.965 120.750 119.800 -0.025 0.000 2.020 38 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 38 Q C 1.959 177.949 176.000 -0.016 0.000 0.982 38 Q CA 1.793 57.585 55.803 -0.019 0.000 0.838 38 Q CB -0.252 28.476 28.738 -0.018 0.000 0.899 38 Q HN 0.410 nan 8.270 nan 0.000 0.423 39 I N 0.538 121.097 120.570 -0.018 0.000 2.118 39 I HA -0.290 3.880 4.170 0.000 0.000 0.241 39 I C 2.302 178.411 176.117 -0.014 0.000 1.070 39 I CA 1.478 62.769 61.300 -0.015 0.000 1.327 39 I CB -0.380 37.610 38.000 -0.017 0.000 1.034 39 I HN 0.261 nan 8.210 nan 0.000 0.405 40 E N 0.628 120.818 120.200 -0.017 0.000 2.153 40 E HA -0.193 4.158 4.350 0.000 0.000 0.194 40 E C 2.369 178.962 176.600 -0.012 0.000 0.988 40 E CA 1.694 58.085 56.400 -0.015 0.000 0.811 40 E CB -0.130 29.559 29.700 -0.017 0.000 0.746 40 E HN 0.593 nan 8.360 nan 0.000 0.466 41 S N 0.763 116.456 115.700 -0.012 0.000 2.371 41 S HA -0.140 4.330 4.470 0.000 0.000 0.224 41 S C 1.584 176.180 174.600 -0.006 0.000 1.029 41 S CA 1.222 59.417 58.200 -0.009 0.000 0.978 41 S CB -0.189 63.006 63.200 -0.009 0.000 0.833 41 S HN 0.011 nan 8.310 nan 0.000 0.466 42 D N 1.646 122.042 120.400 -0.006 0.000 2.104 42 D HA -0.095 4.545 4.640 0.000 0.000 0.194 42 D C 2.117 178.416 176.300 -0.002 0.000 0.994 42 D CA 1.312 55.310 54.000 -0.003 0.000 0.830 42 D CB -0.386 40.412 40.800 -0.003 0.000 0.959 42 D HN 0.477 nan 8.370 nan 0.000 0.452 43 R N 0.191 120.689 120.500 -0.004 0.000 2.115 43 R HA -0.111 4.230 4.340 0.000 0.000 0.230 43 R C 1.774 178.072 176.300 -0.003 0.000 1.111 43 R CA 0.956 57.054 56.100 -0.003 0.000 0.976 43 R CB 0.150 30.446 30.300 -0.006 0.000 0.870 43 R HN 0.117 nan 8.270 nan 0.000 0.445 44 Q N 0.480 120.277 119.800 -0.004 0.000 2.049 44 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 44 Q C 1.733 177.733 176.000 -0.000 0.000 0.971 44 Q CA 1.190 56.991 55.803 -0.004 0.000 0.833 44 Q CB -0.412 28.322 28.738 -0.006 0.000 0.896 44 Q HN 0.345 nan 8.270 nan 0.000 0.434 45 N N 0.886 119.586 118.700 0.001 0.000 2.149 45 N HA -0.143 4.597 4.740 0.000 0.000 0.188 45 N C 1.720 177.235 175.510 0.008 0.000 1.019 45 N CA 0.568 53.620 53.050 0.004 0.000 0.857 45 N CB -0.343 38.145 38.487 0.003 0.000 0.997 45 N HN 0.119 nan 8.380 nan 0.000 0.426 46 L N 1.089 122.317 121.223 0.008 0.000 1.994 46 L HA -0.020 4.320 4.340 0.000 0.000 0.208 46 L C 1.971 178.851 176.870 0.017 0.000 1.071 46 L CA 1.364 56.212 54.840 0.013 0.000 0.745 46 L CB -0.928 41.137 42.059 0.010 0.000 0.892 46 L HN 0.112 nan 8.230 nan 0.000 0.431 47 L N -0.150 121.079 121.223 0.010 0.000 2.083 47 L HA -0.236 4.104 4.340 0.000 0.000 0.209 47 L C 2.929 179.807 176.870 0.013 0.000 1.083 47 L CA 1.859 56.704 54.840 0.008 0.000 0.752 47 L CB -0.998 41.060 42.059 -0.002 0.000 0.899 47 L HN 0.372 nan 8.230 nan 0.000 0.433 48 K N 0.157 120.564 120.400 0.012 0.000 2.097 48 K HA -0.212 4.108 4.320 0.000 0.000 0.206 48 K C 1.882 178.498 176.600 0.027 0.000 1.049 48 K CA 1.771 58.067 56.287 0.015 0.000 0.933 48 K CB -0.809 31.697 32.500 0.009 0.000 0.717 48 K HN 0.432 nan 8.250 nan 0.000 0.442 49 E N -0.054 120.163 120.200 0.029 0.000 2.110 49 E HA -0.101 4.249 4.350 0.000 0.000 0.193 49 E C 2.081 178.720 176.600 0.065 0.000 0.988 49 E CA 1.140 57.562 56.400 0.037 0.000 0.804 49 E CB -0.183 29.534 29.700 0.029 0.000 0.745 49 E HN 0.310 nan 8.360 nan 0.000 0.458 50 V N 1.418 121.380 119.914 0.080 0.000 2.237 50 V HA -0.282 3.838 4.120 0.000 0.000 0.245 50 V C 1.794 177.993 176.094 0.175 0.000 1.046 50 V CA 2.067 64.457 62.300 0.151 0.000 1.007 50 V CB -0.476 31.409 31.823 0.103 0.000 0.638 50 V HN 0.258 nan 8.190 nan 0.000 0.445 51 D N 0.039 120.487 120.400 0.080 0.000 2.172 51 D HA -0.187 4.453 4.640 0.000 0.000 0.196 51 D C 2.029 178.379 176.300 0.083 0.000 0.999 51 D CA 1.853 55.887 54.000 0.058 0.000 0.856 51 D CB -0.386 40.426 40.800 0.020 0.000 0.934 51 D HN 0.608 nan 8.370 nan 0.000 0.453 52 N N -0.607 118.136 118.700 0.072 0.000 2.148 52 N HA -0.085 4.655 4.740 0.000 0.000 0.186 52 N C 1.644 177.193 175.510 0.065 0.000 1.031 52 N CA 0.168 53.251 53.050 0.056 0.000 0.848 52 N CB -0.035 38.473 38.487 0.035 0.000 1.005 52 N HN -0.005 nan 8.380 nan 0.000 0.427 53 L N 0.602 121.868 121.223 0.071 0.000 1.990 53 L HA -0.205 4.136 4.340 0.000 0.000 0.213 53 L C 1.577 178.440 176.870 -0.012 0.000 1.072 53 L CA 1.777 56.626 54.840 0.014 0.000 0.755 53 L CB -0.999 41.048 42.059 -0.020 0.000 0.889 53 L HN 0.235 nan 8.230 nan 0.000 0.432 54 Y N -0.046 120.256 120.300 0.003 0.000 2.181 54 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 54 Y C 2.528 178.425 175.900 -0.005 0.000 1.146 54 Y CA 1.775 59.875 58.100 0.001 0.000 1.164 54 Y CB -0.560 37.897 38.460 -0.006 0.000 0.982 54 Y HN 0.354 nan 8.280 nan 0.000 0.515 55 N N 0.145 118.942 118.700 0.161 0.000 2.043 55 N HA -0.192 4.548 4.740 0.000 0.000 0.193 55 N C 1.811 177.349 175.510 0.046 0.000 1.037 55 N CA 1.425 54.524 53.050 0.081 0.000 0.851 55 N CB -0.555 37.965 38.487 0.055 0.000 1.027 55 N HN 0.198 nan 8.380 nan 0.000 0.422 56 I N 1.522 122.112 120.570 0.033 0.000 2.185 56 I HA -0.230 3.940 4.170 0.000 0.000 0.246 56 I C 1.977 178.096 176.117 0.004 0.000 1.088 56 I CA 1.419 62.726 61.300 0.012 0.000 1.347 56 I CB -0.884 37.118 38.000 0.002 0.000 1.041 56 I HN 0.167 nan 8.210 nan 0.000 0.415 57 E N 0.639 120.837 120.200 -0.004 0.000 2.047 57 E HA -0.123 4.227 4.350 0.000 0.000 0.191 57 E C 2.321 178.920 176.600 -0.002 0.000 0.987 57 E CA 1.028 57.420 56.400 -0.013 0.000 0.799 57 E CB -0.360 29.312 29.700 -0.045 0.000 0.752 57 E HN 0.492 nan 8.360 nan 0.000 0.449 58 I N 0.479 121.060 120.570 0.019 0.000 2.361 58 I HA -0.245 3.925 4.170 0.000 0.000 0.251 58 I C 2.285 178.400 176.117 -0.003 0.000 1.133 58 I CA 0.441 61.747 61.300 0.009 0.000 1.413 58 I CB -0.085 37.932 38.000 0.029 0.000 1.073 58 I HN 0.073 nan 8.210 nan 0.000 0.424 59 L N 0.549 121.774 121.223 0.003 0.000 2.109 59 L HA -0.082 4.258 4.340 0.000 0.000 0.207 59 L C 2.524 179.391 176.870 -0.005 0.000 1.086 59 L CA 1.615 56.454 54.840 -0.001 0.000 0.760 59 L CB -0.502 41.559 42.059 0.004 0.000 0.910 59 L HN 0.039 nan 8.230 nan 0.000 0.437 60 R N -0.786 119.711 120.500 -0.005 0.000 2.092 60 R HA 0.014 4.354 4.340 0.000 0.000 0.231 60 R C 0.492 176.786 176.300 -0.009 0.000 1.119 60 R CA 0.270 56.368 56.100 -0.004 0.000 0.970 60 R CB -0.370 29.929 30.300 -0.000 0.000 0.864 60 R HN 0.267 nan 8.270 nan 0.000 0.440 61 L N 2.881 124.091 121.223 -0.022 0.000 2.490 61 L HA 0.073 4.413 4.340 0.000 0.000 0.274 61 L C -2.030 174.823 176.870 -0.029 0.000 1.201 61 L CA -1.649 53.168 54.840 -0.039 0.000 0.869 61 L CB -0.059 41.951 42.059 -0.083 0.000 1.123 61 L HN -0.090 nan 8.230 nan 0.000 0.484 62 P HA 0.093 nan 4.420 nan 0.000 0.274 62 P C 0.314 177.601 177.300 -0.022 0.000 1.237 62 P CA -0.601 62.491 63.100 -0.013 0.000 0.793 62 P CB 0.770 32.469 31.700 -0.001 0.000 0.977 63 K N 1.740 122.131 120.400 -0.015 0.000 2.059 63 K HA -0.281 4.039 4.320 0.000 0.000 0.212 63 K C 1.840 178.430 176.600 -0.017 0.000 1.050 63 K CA 2.110 58.388 56.287 -0.016 0.000 0.927 63 K CB -0.812 31.682 32.500 -0.009 0.000 0.714 63 K HN 0.495 nan 8.250 nan 0.000 0.447 64 A N 0.495 123.309 122.820 -0.009 0.000 1.971 64 A HA -0.207 4.113 4.320 0.000 0.000 0.222 64 A C 1.971 179.550 177.584 -0.008 0.000 1.182 64 A CA 1.797 53.833 52.037 -0.002 0.000 0.649 64 A CB -0.399 18.606 19.000 0.008 0.000 0.818 64 A HN 0.305 nan 8.150 nan 0.000 0.458 65 L N -1.248 119.957 121.223 -0.030 0.000 2.286 65 L HA 0.055 4.395 4.340 0.000 0.000 0.203 65 L C 2.500 179.279 176.870 -0.152 0.000 1.068 65 L CA 1.179 55.972 54.840 -0.079 0.000 0.811 65 L CB -0.361 41.643 42.059 -0.091 0.000 0.989 65 L HN 0.411 nan 8.230 nan 0.000 0.467 66 R N 0.061 120.490 120.500 -0.118 0.000 2.193 66 R HA -0.102 4.238 4.340 0.000 0.000 0.229 66 R C 1.591 177.852 176.300 -0.066 0.000 1.110 66 R CA 1.216 57.251 56.100 -0.108 0.000 0.988 66 R CB -0.537 29.719 30.300 -0.073 0.000 0.871 66 R HN 0.424 nan 8.270 nan 0.000 0.458 67 E N 1.009 121.182 120.200 -0.044 0.000 2.190 67 E HA 0.008 4.358 4.350 0.000 0.000 0.191 67 E C 0.769 177.367 176.600 -0.005 0.000 0.978 67 E CA -0.126 56.264 56.400 -0.018 0.000 0.839 67 E CB 0.104 29.798 29.700 -0.010 0.000 0.787 67 E HN 0.196 nan 8.360 nan 0.000 0.473 68 M N 2.084 121.677 119.600 -0.012 0.000 2.234 68 M HA -0.088 4.392 4.480 0.000 0.000 0.326 68 M C 0.097 176.418 176.300 0.034 0.000 1.077 68 M CA 0.361 55.669 55.300 0.014 0.000 1.052 68 M CB 0.338 32.958 32.600 0.033 0.000 1.607 68 M HN -0.173 nan 8.290 nan 0.000 0.445 69 N N 4.633 123.362 118.700 0.049 0.000 2.468 69 N HA -0.035 4.706 4.740 0.000 0.000 0.265 69 N C 0.845 176.408 175.510 0.089 0.000 1.199 69 N CA -0.129 52.971 53.050 0.083 0.000 0.928 69 N CB 0.527 39.040 38.487 0.044 0.000 1.059 69 N HN 0.761 nan 8.380 nan 0.000 0.467 70 W N 5.163 126.450 121.300 -0.022 0.000 2.338 70 W HA -0.189 4.471 4.660 0.000 0.000 0.304 70 W C 0.476 176.989 176.519 -0.011 0.000 1.212 70 W CA 0.801 58.119 57.345 -0.046 0.000 1.264 70 W CB -0.944 28.532 29.460 0.027 0.000 1.142 70 W HN 0.498 nan 8.180 nan 0.000 0.512 71 L N 1.092 121.826 121.223 -0.816 0.000 2.046 71 L HA -0.222 4.119 4.340 0.000 0.000 0.208 71 L C 2.469 179.177 176.870 -0.270 0.000 1.077 71 L CA 1.918 56.363 54.840 -0.659 0.000 0.747 71 L CB -1.074 40.605 42.059 -0.634 0.000 0.896 71 L HN -0.131 nan 8.230 nan 0.000 0.432 72 D N -0.890 119.402 120.400 -0.180 0.000 2.218 72 D HA -0.229 4.411 4.640 0.000 0.000 0.204 72 D C 1.863 178.099 176.300 -0.108 0.000 0.976 72 D CA 1.095 55.033 54.000 -0.103 0.000 0.853 72 D CB -0.152 40.617 40.800 -0.051 0.000 0.939 72 D HN 0.345 nan 8.370 nan 0.000 0.481 73 Y N 0.361 120.494 120.300 -0.278 0.000 2.373 73 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 73 Y C 0.664 176.307 175.900 -0.429 0.000 1.129 73 Y CA 0.751 58.625 58.100 -0.377 0.000 1.226 73 Y CB -0.288 37.867 38.460 -0.508 0.000 1.000 73 Y HN -0.216 nan 8.280 nan 0.000 0.549 74 F N 1.438 121.293 119.950 -0.159 0.000 2.783 74 F HA 0.350 4.877 4.527 0.000 0.000 0.338 74 F C 1.148 176.824 175.800 -0.207 0.000 1.178 74 F CA -0.466 57.395 58.000 -0.231 0.000 1.343 74 F CB -1.193 37.751 39.000 -0.093 0.000 1.496 74 F HN 0.081 nan 8.300 nan 0.000 0.583 75 A N 1.719 124.438 122.820 -0.168 0.000 3.227 75 A HA 0.079 4.400 4.320 0.000 0.000 0.283 75 A C 1.068 178.598 177.584 -0.089 0.000 2.055 75 A CA -0.057 51.904 52.037 -0.126 0.000 1.475 75 A CB -1.402 17.502 19.000 -0.160 0.000 0.905 75 A HN 0.620 nan 8.150 nan 0.000 0.593 76 L N 0.000 121.197 121.223 -0.043 0.000 2.949 76 L HA 0.000 4.340 4.340 0.000 0.000 0.249 76 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 76 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502