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_B 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 0.026 0.000 1.140 19 M CA 0.000 55.317 55.300 0.028 0.000 0.988 19 M CB 0.000 32.612 32.600 0.021 0.000 1.302 20 K N 2.038 122.455 120.400 0.027 0.000 1.176 20 K HA 0.077 4.397 4.320 -0.001 0.000 1.054 20 K C -1.195 175.428 176.600 0.038 0.000 0.564 20 K CA 0.068 56.370 56.287 0.025 0.000 0.796 20 K CB -1.079 31.436 32.500 0.026 0.000 3.508 20 K HN 0.825 nan 8.250 nan 0.000 0.110 21 L N 1.609 122.847 121.223 0.026 0.000 3.249 21 L HA -0.050 4.289 4.340 -0.001 0.000 0.268 21 L C 0.885 177.790 176.870 0.058 0.000 1.158 21 L CA 1.150 56.011 54.840 0.035 0.000 0.905 21 L CB -0.356 41.685 42.059 -0.030 0.000 1.211 21 L HN 0.618 nan 8.230 nan 0.000 0.435 22 A N -1.183 121.686 122.820 0.083 0.000 3.113 22 A HA 0.321 4.640 4.320 -0.001 0.000 0.307 22 A C 1.188 178.851 177.584 0.131 0.000 1.025 22 A CA 0.117 52.234 52.037 0.133 0.000 1.012 22 A CB 0.065 19.116 19.000 0.085 0.000 1.085 22 A HN 0.344 nan 8.150 nan 0.000 0.519 23 S N -1.656 114.133 115.700 0.147 0.000 2.520 23 S HA 0.049 4.519 4.470 -0.001 0.000 0.219 23 S C 1.434 176.123 174.600 0.148 0.000 1.028 23 S CA 0.325 58.595 58.200 0.116 0.000 0.921 23 S CB -0.821 62.429 63.200 0.083 0.000 0.844 23 S HN 0.537 nan 8.310 nan 0.000 0.495 24 F N 2.567 122.536 119.950 0.031 0.000 2.141 24 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 24 F C 1.446 177.289 175.800 0.072 0.000 1.079 24 F CA 1.533 59.554 58.000 0.036 0.000 1.264 24 F CB -0.259 38.748 39.000 0.012 0.000 1.011 24 F HN 0.193 nan 8.300 nan 0.000 0.487 25 L N 0.782 122.120 121.223 0.192 0.000 2.127 25 L HA -0.008 4.331 4.340 -0.001 0.000 0.203 25 L C 2.796 179.713 176.870 0.079 0.000 1.080 25 L CA 2.062 56.984 54.840 0.137 0.000 0.768 25 L CB -1.657 40.519 42.059 0.195 0.000 0.924 25 L HN 0.086 nan 8.230 nan 0.000 0.444 26 K N -0.344 120.094 120.400 0.062 0.000 2.160 26 K HA -0.235 4.085 4.320 -0.001 0.000 0.206 26 K C 1.790 178.391 176.600 0.001 0.000 1.047 26 K CA 2.168 58.472 56.287 0.028 0.000 0.930 26 K CB -1.134 31.384 32.500 0.030 0.000 0.720 26 K HN 0.383 nan 8.250 nan 0.000 0.450 27 D N -0.943 119.450 120.400 -0.012 0.000 2.103 27 D HA -0.023 4.616 4.640 -0.001 0.000 0.199 27 D C 1.723 178.009 176.300 -0.023 0.000 0.978 27 D CA 0.912 54.888 54.000 -0.041 0.000 0.829 27 D CB -0.405 40.345 40.800 -0.084 0.000 0.981 27 D HN 0.384 nan 8.370 nan 0.000 0.464 28 F N 2.174 121.981 119.950 -0.238 0.000 2.102 28 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 28 F C 1.982 177.716 175.800 -0.110 0.000 1.105 28 F CA 1.372 59.249 58.000 -0.205 0.000 1.239 28 F CB -0.473 38.382 39.000 -0.242 0.000 0.991 28 F HN -0.079 nan 8.300 nan 0.000 0.474 29 D N 0.070 120.383 120.400 -0.145 0.000 2.149 29 D HA -0.259 4.380 4.640 -0.001 0.000 0.194 29 D C 2.364 178.544 176.300 -0.201 0.000 1.001 29 D CA 1.213 55.087 54.000 -0.209 0.000 0.849 29 D CB -0.187 40.565 40.800 -0.081 0.000 0.939 29 D HN 0.205 nan 8.370 nan 0.000 0.449 30 R N 0.692 121.115 120.500 -0.129 0.000 2.066 30 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 30 R C 2.316 178.544 176.300 -0.120 0.000 1.131 30 R CA 1.256 57.297 56.100 -0.099 0.000 0.955 30 R CB -0.596 29.670 30.300 -0.057 0.000 0.851 30 R HN 0.441 nan 8.270 nan 0.000 0.432 31 E N -0.023 120.100 120.200 -0.129 0.000 2.021 31 E HA -0.181 4.168 4.350 -0.001 0.000 0.200 31 E C 1.927 178.400 176.600 -0.212 0.000 1.015 31 E CA 2.060 58.386 56.400 -0.122 0.000 0.824 31 E CB -0.106 29.576 29.700 -0.030 0.000 0.762 31 E HN 0.048 nan 8.360 nan 0.000 0.454 32 V N 1.351 121.002 119.914 -0.439 0.000 2.363 32 V HA -0.323 3.796 4.120 -0.001 0.000 0.254 32 V C 2.462 178.416 176.094 -0.233 0.000 1.074 32 V CA 2.452 64.496 62.300 -0.427 0.000 1.069 32 V CB -0.681 30.752 31.823 -0.650 0.000 0.659 32 V HN 0.423 nan 8.190 nan 0.000 0.455 33 E N -0.381 119.701 120.200 -0.196 0.000 2.072 33 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 33 E C 2.236 178.781 176.600 -0.091 0.000 0.985 33 E CA 1.339 57.665 56.400 -0.124 0.000 0.801 33 E CB -0.121 29.517 29.700 -0.103 0.000 0.750 33 E HN 0.616 nan 8.360 nan 0.000 0.452 34 I N 0.446 120.964 120.570 -0.087 0.000 2.127 34 I HA -0.306 3.863 4.170 -0.001 0.000 0.241 34 I C 2.796 178.880 176.117 -0.055 0.000 1.075 34 I CA 1.253 62.517 61.300 -0.060 0.000 1.334 34 I CB -0.209 37.760 38.000 -0.051 0.000 1.040 34 I HN 0.064 nan 8.210 nan 0.000 0.405 35 R N 0.464 120.924 120.500 -0.068 0.000 2.091 35 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 35 R C 2.223 178.493 176.300 -0.050 0.000 1.136 35 R CA 1.380 57.448 56.100 -0.054 0.000 0.959 35 R CB -0.110 30.153 30.300 -0.063 0.000 0.856 35 R HN 0.223 nan 8.270 nan 0.000 0.437 36 I N 1.393 121.925 120.570 -0.064 0.000 2.069 36 I HA -0.325 3.844 4.170 -0.001 0.000 0.237 36 I C 2.793 178.887 176.117 -0.038 0.000 1.053 36 I CA 2.252 63.521 61.300 -0.052 0.000 1.311 36 I CB -1.720 36.244 38.000 -0.059 0.000 1.030 36 I HN 0.262 nan 8.210 nan 0.000 0.398 37 K N 0.321 120.697 120.400 -0.039 0.000 2.077 37 K HA -0.285 4.035 4.320 -0.001 0.000 0.213 37 K C 2.084 178.670 176.600 -0.023 0.000 1.051 37 K CA 2.208 58.477 56.287 -0.029 0.000 0.929 37 K CB -1.285 31.198 32.500 -0.029 0.000 0.715 37 K HN 0.358 nan 8.250 nan 0.000 0.451 38 Q N -0.083 119.703 119.800 -0.024 0.000 2.124 38 Q HA 0.042 4.381 4.340 -0.001 0.000 0.202 38 Q C 2.056 178.047 176.000 -0.014 0.000 0.977 38 Q CA 1.628 57.421 55.803 -0.018 0.000 0.850 38 Q CB -0.269 28.459 28.738 -0.017 0.000 0.901 38 Q HN 0.738 nan 8.270 nan 0.000 0.429 39 I N -0.134 120.426 120.570 -0.017 0.000 2.162 39 I HA -0.206 3.964 4.170 -0.001 0.000 0.238 39 I C 2.218 178.328 176.117 -0.012 0.000 1.076 39 I CA 0.952 62.245 61.300 -0.013 0.000 1.353 39 I CB -0.359 37.633 38.000 -0.015 0.000 1.063 39 I HN 0.180 nan 8.210 nan 0.000 0.408 40 E N 0.764 120.954 120.200 -0.016 0.000 2.187 40 E HA -0.283 4.066 4.350 -0.001 0.000 0.199 40 E C 2.288 178.882 176.600 -0.011 0.000 1.004 40 E CA 1.969 58.361 56.400 -0.014 0.000 0.813 40 E CB -0.158 29.532 29.700 -0.017 0.000 0.736 40 E HN 0.491 nan 8.360 nan 0.000 0.468 41 S N 0.606 116.299 115.700 -0.011 0.000 2.357 41 S HA -0.154 4.316 4.470 -0.001 0.000 0.221 41 S C 1.563 176.160 174.600 -0.005 0.000 1.031 41 S CA 1.408 59.603 58.200 -0.008 0.000 0.982 41 S CB -0.128 63.067 63.200 -0.008 0.000 0.853 41 S HN 0.045 nan 8.310 nan 0.000 0.458 42 D N 1.475 121.872 120.400 -0.005 0.000 2.127 42 D HA -0.171 4.468 4.640 -0.001 0.000 0.190 42 D C 2.161 178.460 176.300 -0.001 0.000 1.000 42 D CA 1.701 55.700 54.000 -0.003 0.000 0.839 42 D CB -0.458 40.341 40.800 -0.003 0.000 0.955 42 D HN 0.508 nan 8.370 nan 0.000 0.446 43 R N 0.121 120.619 120.500 -0.003 0.000 2.081 43 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 43 R C 2.043 178.342 176.300 -0.002 0.000 1.131 43 R CA 1.193 57.292 56.100 -0.002 0.000 0.960 43 R CB 0.030 30.327 30.300 -0.005 0.000 0.856 43 R HN 0.149 nan 8.270 nan 0.000 0.436 44 Q N 0.422 120.220 119.800 -0.004 0.000 2.079 44 Q HA -0.100 4.239 4.340 -0.001 0.000 0.200 44 Q C 1.777 177.776 176.000 -0.000 0.000 0.974 44 Q CA 1.237 57.038 55.803 -0.003 0.000 0.840 44 Q CB -0.380 28.355 28.738 -0.006 0.000 0.898 44 Q HN 0.395 nan 8.270 nan 0.000 0.430 45 N N 0.789 119.490 118.700 0.001 0.000 2.043 45 N HA -0.153 4.586 4.740 -0.001 0.000 0.193 45 N C 1.806 177.321 175.510 0.008 0.000 1.037 45 N CA 0.694 53.746 53.050 0.003 0.000 0.851 45 N CB -0.598 37.891 38.487 0.003 0.000 1.027 45 N HN 0.123 nan 8.380 nan 0.000 0.422 46 L N 1.614 122.842 121.223 0.008 0.000 1.997 46 L HA -0.149 4.191 4.340 -0.001 0.000 0.216 46 L C 2.114 178.995 176.870 0.018 0.000 1.074 46 L CA 1.440 56.288 54.840 0.013 0.000 0.763 46 L CB -1.093 40.972 42.059 0.011 0.000 0.890 46 L HN 0.169 nan 8.230 nan 0.000 0.434 47 L N -0.559 120.671 121.223 0.012 0.000 2.013 47 L HA -0.296 4.043 4.340 -0.001 0.000 0.212 47 L C 2.652 179.532 176.870 0.017 0.000 1.073 47 L CA 2.047 56.894 54.840 0.011 0.000 0.753 47 L CB -0.769 41.290 42.059 0.001 0.000 0.890 47 L HN 0.339 nan 8.230 nan 0.000 0.432 48 K N 0.249 120.656 120.400 0.013 0.000 2.097 48 K HA -0.194 4.125 4.320 -0.001 0.000 0.206 48 K C 1.910 178.525 176.600 0.026 0.000 1.049 48 K CA 1.467 57.763 56.287 0.015 0.000 0.933 48 K CB 0.043 32.548 32.500 0.009 0.000 0.717 48 K HN 0.427 nan 8.250 nan 0.000 0.442 49 E N 0.084 120.300 120.200 0.028 0.000 2.152 49 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 49 E C 2.033 178.669 176.600 0.060 0.000 0.983 49 E CA 0.985 57.405 56.400 0.033 0.000 0.818 49 E CB 0.064 29.779 29.700 0.024 0.000 0.758 49 E HN 0.092 nan 8.360 nan 0.000 0.467 50 V N 2.232 122.193 119.914 0.079 0.000 2.261 50 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 50 V C 2.052 178.255 176.094 0.182 0.000 1.047 50 V CA 1.929 64.322 62.300 0.155 0.000 1.015 50 V CB -0.446 31.446 31.823 0.115 0.000 0.642 50 V HN 0.233 nan 8.190 nan 0.000 0.446 51 D N -0.026 120.428 120.400 0.090 0.000 2.108 51 D HA -0.203 4.436 4.640 -0.001 0.000 0.190 51 D C 1.960 178.313 176.300 0.088 0.000 0.995 51 D CA 1.989 56.030 54.000 0.069 0.000 0.834 51 D CB -0.406 40.411 40.800 0.029 0.000 0.967 51 D HN 0.543 nan 8.370 nan 0.000 0.446 52 N N 0.084 118.819 118.700 0.060 0.000 2.055 52 N HA -0.245 4.494 4.740 -0.001 0.000 0.200 52 N C 1.791 177.331 175.510 0.051 0.000 1.037 52 N CA 1.384 54.460 53.050 0.044 0.000 0.881 52 N CB -0.297 38.208 38.487 0.029 0.000 1.075 52 N HN 0.026 nan 8.380 nan 0.000 0.470 53 L N 0.505 121.757 121.223 0.048 0.000 1.951 53 L HA -0.248 4.091 4.340 -0.001 0.000 0.222 53 L C 1.774 178.635 176.870 -0.015 0.000 1.078 53 L CA 1.779 56.615 54.840 -0.007 0.000 0.778 53 L CB -1.279 40.748 42.059 -0.053 0.000 0.893 53 L HN 0.287 nan 8.230 nan 0.000 0.436 54 Y N 0.425 120.723 120.300 -0.003 0.000 2.102 54 Y HA -0.336 4.213 4.550 -0.001 0.000 0.280 54 Y C 2.485 178.378 175.900 -0.012 0.000 1.178 54 Y CA 2.465 60.561 58.100 -0.007 0.000 1.146 54 Y CB -0.829 37.623 38.460 -0.014 0.000 0.968 54 Y HN 0.487 nan 8.280 nan 0.000 0.504 55 N N -0.583 118.206 118.700 0.148 0.000 2.244 55 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 55 N C 1.537 177.070 175.510 0.038 0.000 1.016 55 N CA 0.804 53.899 53.050 0.075 0.000 0.866 55 N CB -0.067 38.452 38.487 0.053 0.000 0.980 55 N HN 0.166 nan 8.380 nan 0.000 0.430 56 I N 1.703 122.288 120.570 0.026 0.000 2.099 56 I HA -0.210 3.959 4.170 -0.001 0.000 0.239 56 I C 2.187 178.303 176.117 -0.002 0.000 1.066 56 I CA 1.500 62.804 61.300 0.005 0.000 1.324 56 I CB -1.052 36.945 38.000 -0.006 0.000 1.037 56 I HN 0.159 nan 8.210 nan 0.000 0.401 57 E N 0.802 120.994 120.200 -0.014 0.000 2.058 57 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 57 E C 2.291 178.885 176.600 -0.010 0.000 0.997 57 E CA 1.161 57.546 56.400 -0.024 0.000 0.801 57 E CB -0.521 29.142 29.700 -0.062 0.000 0.746 57 E HN 0.517 nan 8.360 nan 0.000 0.450 58 I N 0.368 120.947 120.570 0.016 0.000 2.208 58 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 58 I C 2.406 178.520 176.117 -0.005 0.000 1.097 58 I CA 0.757 62.062 61.300 0.009 0.000 1.363 58 I CB -0.244 37.774 38.000 0.029 0.000 1.051 58 I HN 0.044 nan 8.210 nan 0.000 0.413 59 L N 0.367 121.591 121.223 0.001 0.000 2.056 59 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 59 L C 2.535 179.402 176.870 -0.006 0.000 1.078 59 L CA 1.563 56.402 54.840 -0.002 0.000 0.749 59 L CB -0.459 41.601 42.059 0.002 0.000 0.901 59 L HN 0.033 nan 8.230 nan 0.000 0.433 60 R N -0.702 119.794 120.500 -0.007 0.000 2.316 60 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 60 R C 0.143 176.438 176.300 -0.009 0.000 1.137 60 R CA 0.373 56.469 56.100 -0.006 0.000 1.012 60 R CB -0.425 29.871 30.300 -0.006 0.000 0.859 60 R HN 0.272 nan 8.270 nan 0.000 0.474 61 L N 1.851 123.063 121.223 -0.018 0.000 2.349 61 L HA 0.264 4.604 4.340 -0.001 0.000 0.275 61 L C -2.031 174.831 176.870 -0.014 0.000 1.115 61 L CA -2.230 52.594 54.840 -0.026 0.000 0.820 61 L CB 0.692 42.717 42.059 -0.056 0.000 1.135 61 L HN -0.163 nan 8.230 nan 0.000 0.445 62 P HA 0.118 nan 4.420 nan 0.000 0.275 62 P C 0.224 177.522 177.300 -0.003 0.000 1.227 62 P CA -0.584 62.516 63.100 0.000 0.000 0.781 62 P CB 0.900 32.606 31.700 0.010 0.000 0.906 63 K N 2.572 122.971 120.400 -0.001 0.000 2.089 63 K HA -0.278 4.041 4.320 -0.001 0.000 0.210 63 K C 1.795 178.396 176.600 0.001 0.000 1.048 63 K CA 2.077 58.363 56.287 -0.002 0.000 0.926 63 K CB -0.689 31.812 32.500 0.001 0.000 0.714 63 K HN 0.504 nan 8.250 nan 0.000 0.448 64 A N 0.149 122.973 122.820 0.007 0.000 1.978 64 A HA -0.149 4.170 4.320 -0.001 0.000 0.220 64 A C 1.917 179.513 177.584 0.020 0.000 1.170 64 A CA 1.526 53.572 52.037 0.014 0.000 0.636 64 A CB -0.331 18.679 19.000 0.017 0.000 0.810 64 A HN 0.275 nan 8.150 nan 0.000 0.448 65 L N -0.788 120.444 121.223 0.015 0.000 2.221 65 L HA 0.037 4.376 4.340 -0.001 0.000 0.202 65 L C 2.502 179.343 176.870 -0.048 0.000 1.074 65 L CA 1.498 56.347 54.840 0.016 0.000 0.795 65 L CB -0.531 41.549 42.059 0.035 0.000 0.960 65 L HN 0.476 nan 8.230 nan 0.000 0.458 66 R N 0.061 120.527 120.500 -0.057 0.000 2.200 66 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 66 R C 1.616 177.898 176.300 -0.031 0.000 1.127 66 R CA 1.477 57.537 56.100 -0.067 0.000 0.989 66 R CB -0.651 29.620 30.300 -0.049 0.000 0.869 66 R HN 0.399 nan 8.270 nan 0.000 0.459 67 E N 0.737 120.932 120.200 -0.009 0.000 2.318 67 E HA 0.032 4.381 4.350 -0.001 0.000 0.193 67 E C 0.683 177.299 176.600 0.028 0.000 0.998 67 E CA -0.151 56.255 56.400 0.010 0.000 0.859 67 E CB 0.139 29.845 29.700 0.010 0.000 0.812 67 E HN 0.283 nan 8.360 nan 0.000 0.492 68 M N 1.986 121.604 119.600 0.031 0.000 2.252 68 M HA -0.025 4.455 4.480 -0.001 0.000 0.333 68 M C 0.064 176.414 176.300 0.083 0.000 1.111 68 M CA 0.143 55.477 55.300 0.057 0.000 1.140 68 M CB 0.434 33.084 32.600 0.083 0.000 1.538 68 M HN -0.182 nan 8.290 nan 0.000 0.448 69 N N 4.773 123.528 118.700 0.091 0.000 2.454 69 N HA -0.068 4.671 4.740 -0.001 0.000 0.260 69 N C 0.891 176.503 175.510 0.170 0.000 1.218 69 N CA 0.032 53.160 53.050 0.131 0.000 0.904 69 N CB 0.527 39.060 38.487 0.077 0.000 1.065 69 N HN 0.772 nan 8.380 nan 0.000 0.462 70 W N 5.197 126.538 121.300 0.068 0.000 2.333 70 W HA -0.193 4.466 4.660 -0.000 0.000 0.316 70 W C 0.678 177.341 176.519 0.239 0.000 1.215 70 W CA 0.810 58.223 57.345 0.114 0.000 1.278 70 W CB -1.118 28.437 29.460 0.158 0.000 1.154 70 W HN 0.497 nan 8.180 nan 0.000 0.486 71 L N 1.187 122.001 121.223 -0.683 0.000 1.989 71 L HA -0.261 4.078 4.340 -0.001 0.000 0.211 71 L C 2.603 179.376 176.870 -0.160 0.000 1.071 71 L CA 2.078 56.579 54.840 -0.566 0.000 0.749 71 L CB -1.278 40.407 42.059 -0.623 0.000 0.890 71 L HN -0.099 nan 8.230 nan 0.000 0.431 72 D N -0.745 119.588 120.400 -0.111 0.000 2.158 72 D HA -0.264 4.375 4.640 -0.001 0.000 0.197 72 D C 1.912 178.179 176.300 -0.056 0.000 0.995 72 D CA 1.437 55.403 54.000 -0.055 0.000 0.846 72 D CB -0.296 40.491 40.800 -0.022 0.000 0.941 72 D HN 0.377 nan 8.370 nan 0.000 0.456 73 Y N 0.511 120.706 120.300 -0.174 0.000 2.224 73 Y HA -0.154 4.395 4.550 -0.000 0.000 0.289 73 Y C 0.690 176.351 175.900 -0.399 0.000 1.146 73 Y CA 0.946 58.859 58.100 -0.311 0.000 1.182 73 Y CB -0.373 37.814 38.460 -0.455 0.000 0.983 73 Y HN -0.201 nan 8.280 nan 0.000 0.524 74 F N 1.594 121.520 119.950 -0.040 0.000 2.659 74 F HA 0.324 4.850 4.527 -0.002 0.000 0.360 74 F C 0.840 176.544 175.800 -0.161 0.000 1.218 74 F CA -0.222 57.704 58.000 -0.124 0.000 1.317 74 F CB -0.734 38.270 39.000 0.008 0.000 1.697 74 F HN 0.087 nan 8.300 nan 0.000 0.637 75 A N 3.429 126.147 122.820 -0.170 0.000 2.981 75 A HA 0.278 4.597 4.320 -0.001 0.000 0.280 75 A C 0.923 178.456 177.584 -0.085 0.000 1.797 75 A CA -0.279 51.680 52.037 -0.129 0.000 1.456 75 A CB -0.994 17.896 19.000 -0.184 0.000 1.057 75 A HN 0.722 nan 8.150 nan 0.000 0.602 76 L N 0.000 121.206 121.223 -0.028 0.000 2.949 76 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 76 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 76 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 76 L HN 0.000 nan 8.230 nan 0.000 0.502