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_Y 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 0.000 176.316 176.300 0.027 0.000 1.140 19 M CA 0.000 55.313 55.300 0.022 0.000 0.988 19 M CB 0.000 32.610 32.600 0.017 0.000 1.302 20 K N 0.908 121.322 120.400 0.024 0.000 6.766 20 K HA -0.121 4.199 4.320 0.001 0.000 0.584 20 K C -1.170 175.453 176.600 0.037 0.000 2.569 20 K CA 0.025 56.327 56.287 0.026 0.000 2.020 20 K CB -0.137 32.380 32.500 0.029 0.000 2.476 20 K HN 0.630 nan 8.250 nan 0.000 0.221 21 L N 2.629 123.871 121.223 0.031 0.000 3.001 21 L HA 0.501 4.841 4.340 0.001 0.000 0.234 21 L C 0.329 177.246 176.870 0.079 0.000 1.321 21 L CA 1.371 56.232 54.840 0.035 0.000 1.138 21 L CB -0.217 41.834 42.059 -0.014 0.000 1.503 21 L HN 0.613 nan 8.230 nan 0.000 0.487 22 A N -1.384 121.501 122.820 0.108 0.000 2.676 22 A HA 0.309 4.629 4.320 0.001 0.000 0.258 22 A C 1.152 178.814 177.584 0.129 0.000 0.898 22 A CA 0.386 52.518 52.037 0.158 0.000 1.087 22 A CB -0.282 18.787 19.000 0.114 0.000 1.214 22 A HN 0.351 nan 8.150 nan 0.000 0.474 23 S N -1.345 114.432 115.700 0.128 0.000 2.575 23 S HA 0.074 4.545 4.470 0.001 0.000 0.215 23 S C 1.294 175.982 174.600 0.146 0.000 0.966 23 S CA 0.289 58.550 58.200 0.103 0.000 0.911 23 S CB -0.696 62.550 63.200 0.077 0.000 0.780 23 S HN 0.575 nan 8.310 nan 0.000 0.514 24 F N 2.480 122.450 119.950 0.032 0.000 2.113 24 F HA 0.075 4.602 4.527 0.001 0.000 0.297 24 F C 1.585 177.429 175.800 0.074 0.000 1.103 24 F CA 0.946 58.969 58.000 0.038 0.000 1.248 24 F CB -0.472 38.535 39.000 0.012 0.000 0.999 24 F HN 0.182 nan 8.300 nan 0.000 0.475 25 L N 1.543 122.735 121.223 -0.051 0.000 2.017 25 L HA -0.126 4.214 4.340 0.001 0.000 0.208 25 L C 2.844 179.709 176.870 -0.008 0.000 1.073 25 L CA 2.536 57.327 54.840 -0.080 0.000 0.745 25 L CB -1.999 40.081 42.059 0.034 0.000 0.894 25 L HN 0.261 nan 8.230 nan 0.000 0.432 26 K N -0.875 119.533 120.400 0.015 0.000 2.160 26 K HA -0.205 4.116 4.320 0.001 0.000 0.206 26 K C 1.855 178.450 176.600 -0.009 0.000 1.047 26 K CA 1.945 58.238 56.287 0.009 0.000 0.930 26 K CB -0.931 31.582 32.500 0.022 0.000 0.720 26 K HN 0.425 nan 8.250 nan 0.000 0.450 27 D N -1.313 119.080 120.400 -0.010 0.000 2.194 27 D HA 0.012 4.653 4.640 0.001 0.000 0.204 27 D C 1.660 177.947 176.300 -0.023 0.000 0.964 27 D CA 0.781 54.774 54.000 -0.011 0.000 0.846 27 D CB -0.080 40.731 40.800 0.017 0.000 0.962 27 D HN 0.465 nan 8.370 nan 0.000 0.490 28 F N 1.737 121.551 119.950 -0.226 0.000 2.187 28 F HA -0.080 4.447 4.527 0.001 0.000 0.295 28 F C 1.889 177.607 175.800 -0.137 0.000 1.091 28 F CA 0.929 58.794 58.000 -0.225 0.000 1.308 28 F CB -0.116 38.664 39.000 -0.366 0.000 1.030 28 F HN -0.195 nan 8.300 nan 0.000 0.487 29 D N 0.420 120.703 120.400 -0.196 0.000 2.149 29 D HA -0.248 4.392 4.640 0.001 0.000 0.194 29 D C 2.313 178.472 176.300 -0.234 0.000 1.001 29 D CA 1.075 54.938 54.000 -0.230 0.000 0.849 29 D CB -0.167 40.582 40.800 -0.085 0.000 0.939 29 D HN 0.204 nan 8.370 nan 0.000 0.449 30 R N 0.777 121.179 120.500 -0.163 0.000 2.062 30 R HA -0.118 4.222 4.340 0.001 0.000 0.231 30 R C 2.280 178.485 176.300 -0.158 0.000 1.136 30 R CA 1.327 57.352 56.100 -0.124 0.000 0.948 30 R CB -0.658 29.599 30.300 -0.072 0.000 0.845 30 R HN 0.424 nan 8.270 nan 0.000 0.430 31 E N -0.004 120.083 120.200 -0.188 0.000 2.019 31 E HA -0.208 4.142 4.350 0.001 0.000 0.208 31 E C 1.922 178.363 176.600 -0.264 0.000 1.030 31 E CA 2.346 58.631 56.400 -0.193 0.000 0.856 31 E CB -0.237 29.360 29.700 -0.173 0.000 0.781 31 E HN 0.055 nan 8.360 nan 0.000 0.471 32 V N 1.147 120.771 119.914 -0.484 0.000 2.311 32 V HA -0.369 3.752 4.120 0.001 0.000 0.256 32 V C 2.493 178.445 176.094 -0.236 0.000 1.077 32 V CA 2.577 64.621 62.300 -0.427 0.000 1.067 32 V CB -0.749 30.702 31.823 -0.620 0.000 0.659 32 V HN 0.463 nan 8.190 nan 0.000 0.451 33 E N -0.391 119.688 120.200 -0.203 0.000 2.051 33 E HA -0.209 4.141 4.350 0.001 0.000 0.192 33 E C 2.131 178.672 176.600 -0.098 0.000 0.991 33 E CA 1.691 58.014 56.400 -0.128 0.000 0.799 33 E CB -0.204 29.433 29.700 -0.105 0.000 0.748 33 E HN 0.644 nan 8.360 nan 0.000 0.449 34 I N 0.278 120.790 120.570 -0.098 0.000 2.208 34 I HA -0.265 3.905 4.170 0.001 0.000 0.245 34 I C 2.683 178.761 176.117 -0.065 0.000 1.097 34 I CA 1.137 62.395 61.300 -0.070 0.000 1.363 34 I CB -0.188 37.775 38.000 -0.062 0.000 1.051 34 I HN 0.062 nan 8.210 nan 0.000 0.413 35 R N 0.229 120.679 120.500 -0.084 0.000 2.235 35 R HA -0.076 4.264 4.340 0.001 0.000 0.213 35 R C 2.048 178.312 176.300 -0.060 0.000 1.059 35 R CA 0.707 56.765 56.100 -0.069 0.000 0.997 35 R CB 0.134 30.383 30.300 -0.084 0.000 0.884 35 R HN 0.263 nan 8.270 nan 0.000 0.462 36 I N 1.099 121.627 120.570 -0.070 0.000 2.188 36 I HA -0.183 3.987 4.170 0.001 0.000 0.237 36 I C 2.822 178.914 176.117 -0.041 0.000 1.073 36 I CA 1.691 62.959 61.300 -0.054 0.000 1.359 36 I CB -1.498 36.466 38.000 -0.059 0.000 1.083 36 I HN 0.116 nan 8.210 nan 0.000 0.412 37 K N 0.522 120.896 120.400 -0.043 0.000 2.127 37 K HA -0.306 4.014 4.320 0.001 0.000 0.212 37 K C 2.064 178.649 176.600 -0.026 0.000 1.050 37 K CA 2.438 58.706 56.287 -0.033 0.000 0.929 37 K CB -1.330 31.150 32.500 -0.033 0.000 0.715 37 K HN 0.387 nan 8.250 nan 0.000 0.457 38 Q N -0.295 119.489 119.800 -0.027 0.000 2.079 38 Q HA 0.130 4.471 4.340 0.001 0.000 0.200 38 Q C 2.092 178.082 176.000 -0.017 0.000 0.974 38 Q CA 1.558 57.349 55.803 -0.021 0.000 0.840 38 Q CB -0.139 28.587 28.738 -0.020 0.000 0.898 38 Q HN 0.710 nan 8.270 nan 0.000 0.430 39 I N 0.169 120.727 120.570 -0.020 0.000 2.133 39 I HA -0.226 3.944 4.170 0.001 0.000 0.238 39 I C 2.217 178.324 176.117 -0.015 0.000 1.074 39 I CA 1.139 62.429 61.300 -0.016 0.000 1.342 39 I CB -0.307 37.683 38.000 -0.018 0.000 1.053 39 I HN 0.224 nan 8.210 nan 0.000 0.404 40 E N 0.399 120.588 120.200 -0.019 0.000 2.219 40 E HA -0.255 4.095 4.350 0.001 0.000 0.198 40 E C 2.228 178.819 176.600 -0.015 0.000 0.998 40 E CA 1.564 57.954 56.400 -0.017 0.000 0.818 40 E CB -0.160 29.527 29.700 -0.020 0.000 0.741 40 E HN 0.381 nan 8.360 nan 0.000 0.477 41 S N 0.582 116.273 115.700 -0.014 0.000 2.345 41 S HA -0.147 4.323 4.470 0.001 0.000 0.220 41 S C 1.423 176.018 174.600 -0.008 0.000 1.031 41 S CA 1.413 59.606 58.200 -0.011 0.000 0.996 41 S CB -0.053 63.140 63.200 -0.011 0.000 0.882 41 S HN 0.117 nan 8.310 nan 0.000 0.445 42 D N 1.353 121.748 120.400 -0.008 0.000 2.108 42 D HA -0.164 4.477 4.640 0.001 0.000 0.190 42 D C 2.134 178.432 176.300 -0.005 0.000 0.995 42 D CA 1.409 55.406 54.000 -0.005 0.000 0.834 42 D CB -0.666 40.132 40.800 -0.004 0.000 0.967 42 D HN 0.433 nan 8.370 nan 0.000 0.446 43 R N 0.250 120.746 120.500 -0.007 0.000 2.133 43 R HA -0.213 4.127 4.340 0.001 0.000 0.247 43 R C 1.964 178.259 176.300 -0.008 0.000 1.151 43 R CA 1.453 57.548 56.100 -0.007 0.000 0.971 43 R CB 0.072 30.366 30.300 -0.010 0.000 0.866 43 R HN 0.193 nan 8.270 nan 0.000 0.447 44 Q N 0.017 119.812 119.800 -0.009 0.000 2.096 44 Q HA -0.034 4.306 4.340 0.001 0.000 0.197 44 Q C 1.810 177.807 176.000 -0.006 0.000 0.964 44 Q CA 0.957 56.755 55.803 -0.009 0.000 0.838 44 Q CB -0.428 28.304 28.738 -0.010 0.000 0.906 44 Q HN 0.390 nan 8.270 nan 0.000 0.444 45 N N 1.060 119.758 118.700 -0.004 0.000 2.094 45 N HA -0.161 4.580 4.740 0.001 0.000 0.191 45 N C 1.838 177.350 175.510 0.004 0.000 1.023 45 N CA 0.728 53.778 53.050 0.000 0.000 0.857 45 N CB -0.386 38.101 38.487 0.000 0.000 1.013 45 N HN 0.114 nan 8.380 nan 0.000 0.426 46 L N 1.382 122.608 121.223 0.004 0.000 1.990 46 L HA -0.119 4.221 4.340 0.001 0.000 0.213 46 L C 2.105 178.981 176.870 0.009 0.000 1.072 46 L CA 1.427 56.272 54.840 0.008 0.000 0.755 46 L CB -0.827 41.235 42.059 0.006 0.000 0.889 46 L HN 0.129 nan 8.230 nan 0.000 0.432 47 L N -0.490 120.733 121.223 0.000 0.000 2.079 47 L HA -0.231 4.109 4.340 0.001 0.000 0.210 47 L C 2.922 179.792 176.870 -0.000 0.000 1.081 47 L CA 1.861 56.698 54.840 -0.006 0.000 0.752 47 L CB -1.304 40.746 42.059 -0.016 0.000 0.896 47 L HN 0.333 nan 8.230 nan 0.000 0.433 48 K N 0.587 120.989 120.400 0.003 0.000 2.026 48 K HA -0.222 4.098 4.320 0.001 0.000 0.208 48 K C 1.940 178.551 176.600 0.019 0.000 1.048 48 K CA 1.941 58.233 56.287 0.007 0.000 0.929 48 K CB -1.013 31.490 32.500 0.004 0.000 0.713 48 K HN 0.456 nan 8.250 nan 0.000 0.439 49 E N 0.031 120.245 120.200 0.023 0.000 2.110 49 E HA -0.097 4.253 4.350 0.001 0.000 0.193 49 E C 2.110 178.749 176.600 0.065 0.000 0.988 49 E CA 1.180 57.602 56.400 0.036 0.000 0.804 49 E CB -0.220 29.498 29.700 0.030 0.000 0.745 49 E HN 0.314 nan 8.360 nan 0.000 0.458 50 V N 1.472 121.427 119.914 0.069 0.000 2.237 50 V HA -0.300 3.820 4.120 0.001 0.000 0.245 50 V C 1.919 178.100 176.094 0.145 0.000 1.046 50 V CA 1.993 64.365 62.300 0.120 0.000 1.007 50 V CB -0.487 31.361 31.823 0.043 0.000 0.638 50 V HN 0.298 nan 8.190 nan 0.000 0.445 51 D N 0.072 120.503 120.400 0.052 0.000 2.127 51 D HA -0.236 4.404 4.640 0.001 0.000 0.190 51 D C 2.002 178.352 176.300 0.082 0.000 1.000 51 D CA 2.173 56.197 54.000 0.041 0.000 0.839 51 D CB -0.413 40.392 40.800 0.007 0.000 0.955 51 D HN 0.566 nan 8.370 nan 0.000 0.446 52 N N 0.082 118.819 118.700 0.062 0.000 2.037 52 N HA -0.208 4.532 4.740 0.001 0.000 0.196 52 N C 1.816 177.365 175.510 0.065 0.000 1.034 52 N CA 0.802 53.883 53.050 0.052 0.000 0.861 52 N CB -0.187 38.320 38.487 0.034 0.000 1.039 52 N HN 0.040 nan 8.380 nan 0.000 0.427 53 L N 0.420 121.694 121.223 0.085 0.000 1.970 53 L HA -0.198 4.142 4.340 0.001 0.000 0.212 53 L C 1.634 178.512 176.870 0.013 0.000 1.071 53 L CA 1.745 56.608 54.840 0.039 0.000 0.751 53 L CB -1.132 40.944 42.059 0.030 0.000 0.889 53 L HN 0.230 nan 8.230 nan 0.000 0.432 54 Y N 0.232 120.524 120.300 -0.014 0.000 2.181 54 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 54 Y C 2.509 178.396 175.900 -0.021 0.000 1.146 54 Y CA 2.005 60.092 58.100 -0.020 0.000 1.164 54 Y CB -0.833 37.609 38.460 -0.029 0.000 0.982 54 Y HN 0.420 nan 8.280 nan 0.000 0.515 55 N N -0.424 118.360 118.700 0.140 0.000 2.223 55 N HA -0.174 4.566 4.740 0.001 0.000 0.185 55 N C 1.480 177.011 175.510 0.035 0.000 1.016 55 N CA 0.852 53.943 53.050 0.068 0.000 0.863 55 N CB -0.060 38.455 38.487 0.047 0.000 0.983 55 N HN 0.150 nan 8.380 nan 0.000 0.429 56 I N 1.562 122.147 120.570 0.024 0.000 2.163 56 I HA -0.165 4.005 4.170 0.001 0.000 0.240 56 I C 2.247 178.359 176.117 -0.009 0.000 1.081 56 I CA 1.355 62.658 61.300 0.004 0.000 1.353 56 I CB -1.021 36.977 38.000 -0.003 0.000 1.054 56 I HN 0.132 nan 8.210 nan 0.000 0.407 57 E N 0.638 120.820 120.200 -0.030 0.000 2.110 57 E HA -0.142 4.208 4.350 0.001 0.000 0.193 57 E C 2.345 178.927 176.600 -0.030 0.000 0.988 57 E CA 0.957 57.327 56.400 -0.049 0.000 0.804 57 E CB -0.179 29.451 29.700 -0.117 0.000 0.745 57 E HN 0.489 nan 8.360 nan 0.000 0.458 58 I N 0.280 120.846 120.570 -0.006 0.000 2.163 58 I HA -0.268 3.902 4.170 0.001 0.000 0.240 58 I C 2.442 178.557 176.117 -0.004 0.000 1.081 58 I CA 0.566 61.865 61.300 -0.002 0.000 1.353 58 I CB -0.225 37.787 38.000 0.020 0.000 1.054 58 I HN 0.075 nan 8.210 nan 0.000 0.407 59 L N 0.794 122.018 121.223 0.002 0.000 2.042 59 L HA -0.211 4.129 4.340 0.001 0.000 0.210 59 L C 2.613 179.484 176.870 0.001 0.000 1.076 59 L CA 1.800 56.642 54.840 0.002 0.000 0.749 59 L CB -0.540 41.522 42.059 0.005 0.000 0.893 59 L HN 0.079 nan 8.230 nan 0.000 0.432 60 R N -0.868 119.631 120.500 -0.001 0.000 2.159 60 R HA -0.063 4.278 4.340 0.001 0.000 0.237 60 R C 0.531 176.834 176.300 0.005 0.000 1.131 60 R CA 0.268 56.369 56.100 0.002 0.000 0.982 60 R CB -0.448 29.852 30.300 -0.000 0.000 0.868 60 R HN 0.303 nan 8.270 nan 0.000 0.453 61 L N 2.417 123.640 121.223 -0.000 0.000 2.485 61 L HA 0.085 4.426 4.340 0.001 0.000 0.275 61 L C -1.918 174.959 176.870 0.012 0.000 1.207 61 L CA -1.692 53.150 54.840 0.003 0.000 0.855 61 L CB -0.045 42.003 42.059 -0.018 0.000 1.114 61 L HN -0.085 nan 8.230 nan 0.000 0.485 62 P HA 0.132 nan 4.420 nan 0.000 0.274 62 P C 0.218 177.532 177.300 0.024 0.000 1.237 62 P CA -0.630 62.485 63.100 0.025 0.000 0.793 62 P CB 0.837 32.557 31.700 0.035 0.000 0.977 63 K N 1.337 121.750 120.400 0.022 0.000 2.001 63 K HA -0.240 4.080 4.320 0.001 0.000 0.214 63 K C 1.898 178.516 176.600 0.030 0.000 1.050 63 K CA 2.156 58.456 56.287 0.021 0.000 0.934 63 K CB -0.844 31.667 32.500 0.019 0.000 0.718 63 K HN 0.491 nan 8.250 nan 0.000 0.443 64 A N 0.374 123.216 122.820 0.036 0.000 2.024 64 A HA -0.150 4.170 4.320 0.001 0.000 0.220 64 A C 1.987 179.611 177.584 0.067 0.000 1.164 64 A CA 1.305 53.369 52.037 0.046 0.000 0.643 64 A CB -0.410 18.616 19.000 0.044 0.000 0.806 64 A HN 0.266 nan 8.150 nan 0.000 0.451 65 L N 0.049 121.316 121.223 0.073 0.000 2.068 65 L HA -0.108 4.232 4.340 0.001 0.000 0.204 65 L C 2.786 179.680 176.870 0.040 0.000 1.076 65 L CA 2.124 57.026 54.840 0.103 0.000 0.753 65 L CB -0.585 41.547 42.059 0.122 0.000 0.910 65 L HN 0.558 nan 8.230 nan 0.000 0.439 66 R N -0.215 120.291 120.500 0.009 0.000 2.081 66 R HA -0.121 4.219 4.340 0.001 0.000 0.235 66 R C 1.953 178.264 176.300 0.018 0.000 1.131 66 R CA 1.582 57.675 56.100 -0.012 0.000 0.960 66 R CB -1.314 28.979 30.300 -0.012 0.000 0.856 66 R HN 0.364 nan 8.270 nan 0.000 0.436 67 E N 2.420 122.640 120.200 0.033 0.000 2.338 67 E HA -0.020 4.330 4.350 0.001 0.000 0.197 67 E C 1.044 177.683 176.600 0.066 0.000 1.007 67 E CA 0.964 57.390 56.400 0.044 0.000 0.849 67 E CB -0.460 29.263 29.700 0.037 0.000 0.774 67 E HN 0.543 nan 8.360 nan 0.000 0.506 68 M N 1.336 120.986 119.600 0.083 0.000 2.239 68 M HA 0.121 4.602 4.480 0.001 0.000 0.348 68 M C 0.022 176.408 176.300 0.143 0.000 1.239 68 M CA -0.206 55.164 55.300 0.116 0.000 1.114 68 M CB 0.458 33.159 32.600 0.167 0.000 1.641 68 M HN 0.177 nan 8.290 nan 0.000 0.453 69 N N 5.593 124.373 118.700 0.133 0.000 2.411 69 N HA -0.109 4.631 4.740 0.001 0.000 0.261 69 N C 0.819 176.445 175.510 0.193 0.000 1.248 69 N CA 0.271 53.413 53.050 0.153 0.000 0.885 69 N CB 0.484 39.017 38.487 0.078 0.000 1.062 69 N HN 0.797 nan 8.380 nan 0.000 0.471 70 W N 4.921 126.267 121.300 0.077 0.000 2.338 70 W HA -0.174 4.486 4.660 0.000 0.000 0.304 70 W C 0.638 177.256 176.519 0.166 0.000 1.212 70 W CA 0.668 58.074 57.345 0.101 0.000 1.264 70 W CB -1.002 28.486 29.460 0.046 0.000 1.142 70 W HN 0.490 nan 8.180 nan 0.000 0.512 71 L N 1.072 121.802 121.223 -0.822 0.000 2.083 71 L HA -0.219 4.121 4.340 0.001 0.000 0.209 71 L C 2.487 179.232 176.870 -0.207 0.000 1.083 71 L CA 1.817 56.211 54.840 -0.744 0.000 0.752 71 L CB -0.889 40.704 42.059 -0.777 0.000 0.899 71 L HN -0.115 nan 8.230 nan 0.000 0.433 72 D N -0.789 119.561 120.400 -0.084 0.000 2.144 72 D HA -0.232 4.408 4.640 0.001 0.000 0.200 72 D C 1.894 178.243 176.300 0.081 0.000 0.978 72 D CA 1.092 55.097 54.000 0.008 0.000 0.833 72 D CB -0.253 40.562 40.800 0.024 0.000 0.961 72 D HN 0.301 nan 8.370 nan 0.000 0.470 73 Y N 0.451 120.775 120.300 0.040 0.000 2.365 73 Y HA -0.214 4.336 4.550 0.000 0.000 0.287 73 Y C 0.897 176.867 175.900 0.118 0.000 1.162 73 Y CA 0.664 58.815 58.100 0.085 0.000 1.260 73 Y CB -0.360 38.184 38.460 0.140 0.000 0.976 73 Y HN -0.166 nan 8.280 nan 0.000 0.548 74 F N 1.511 121.464 119.950 0.005 0.000 2.625 74 F HA 0.285 4.812 4.527 0.000 0.000 0.373 74 F C 1.010 176.737 175.800 -0.122 0.000 1.158 74 F CA -0.450 57.505 58.000 -0.075 0.000 1.354 74 F CB -0.841 38.137 39.000 -0.035 0.000 1.692 74 F HN 0.094 nan 8.300 nan 0.000 0.634 75 A N 4.392 127.032 122.820 -0.299 0.000 3.046 75 A HA 0.250 4.571 4.320 0.001 0.000 0.259 75 A C 1.000 178.327 177.584 -0.427 0.000 1.843 75 A CA -0.205 51.658 52.037 -0.289 0.000 1.451 75 A CB -1.386 17.457 19.000 -0.261 0.000 1.025 75 A HN 0.733 nan 8.150 nan 0.000 0.625 76 L N 0.000 120.872 121.223 -0.585 0.000 2.949 76 L HA 0.000 4.340 4.340 0.001 0.000 0.249 76 L CA 0.000 54.396 54.840 -0.739 0.000 0.813 76 L CB 0.000 41.868 42.059 -0.318 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502