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 1jpx_1_A DATA FIRST_RESID 6 DATA SEQUENCE GIVQQQQQLL DVVKRQQELL RLTVWGTKXX XXXXXXXXXX XXQEWERKVD DATA SEQUENCE FLEENITALL EEAQIQQEKN MYE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.000 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 6 G C 0.000 174.902 174.900 0.004 0.000 0.000 6 G CA 0.000 45.102 45.100 0.002 0.000 0.000 7 I N 1.957 122.529 120.570 0.005 0.000 2.454 7 I HA -0.112 4.058 4.170 0.000 0.000 0.254 7 I C 2.544 178.665 176.117 0.007 0.000 1.156 7 I CA 0.847 62.151 61.300 0.005 0.000 1.433 7 I CB -0.108 37.895 38.000 0.006 0.000 1.082 7 I HN 0.111 nan 8.210 nan 0.000 0.432 8 V N 0.309 120.228 119.914 0.008 0.000 2.667 8 V HA -0.227 3.893 4.120 0.000 0.000 0.252 8 V C 2.345 178.444 176.094 0.009 0.000 1.065 8 V CA 1.494 63.800 62.300 0.010 0.000 1.083 8 V CB -0.545 31.285 31.823 0.013 0.000 0.692 8 V HN 0.411 nan 8.190 nan 0.000 0.468 9 Q N 0.874 120.679 119.800 0.007 0.000 1.994 9 Q HA -0.228 4.113 4.340 0.000 0.000 0.198 9 Q C 2.264 178.268 176.000 0.006 0.000 0.976 9 Q CA 2.160 57.966 55.803 0.006 0.000 0.828 9 Q CB -0.448 28.292 28.738 0.004 0.000 0.894 9 Q HN 0.590 nan 8.270 nan 0.000 0.432 10 Q N -0.179 119.624 119.800 0.005 0.000 2.135 10 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 10 Q C 2.011 178.015 176.000 0.005 0.000 0.981 10 Q CA 2.043 57.849 55.803 0.005 0.000 0.856 10 Q CB -0.288 28.453 28.738 0.004 0.000 0.902 10 Q HN 0.445 nan 8.270 nan 0.000 0.425 11 Q N -0.166 119.638 119.800 0.006 0.000 2.077 11 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 11 Q C 1.906 177.910 176.000 0.007 0.000 0.989 11 Q CA 2.196 58.003 55.803 0.007 0.000 0.853 11 Q CB -0.288 28.455 28.738 0.009 0.000 0.907 11 Q HN 0.491 nan 8.270 nan 0.000 0.418 12 Q N -0.643 119.162 119.800 0.007 0.000 2.230 12 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 12 Q C 1.779 177.782 176.000 0.005 0.000 0.963 12 Q CA 1.392 57.199 55.803 0.007 0.000 0.866 12 Q CB 0.112 28.854 28.738 0.008 0.000 0.931 12 Q HN 0.470 nan 8.270 nan 0.000 0.452 13 Q N -0.301 119.501 119.800 0.005 0.000 2.046 13 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 13 Q C 2.124 178.126 176.000 0.004 0.000 0.975 13 Q CA 1.308 57.114 55.803 0.004 0.000 0.836 13 Q CB -0.120 28.620 28.738 0.004 0.000 0.896 13 Q HN 0.412 nan 8.270 nan 0.000 0.428 14 L N 0.518 121.744 121.223 0.005 0.000 2.083 14 L HA -0.182 4.159 4.340 0.000 0.000 0.209 14 L C 2.336 179.208 176.870 0.005 0.000 1.083 14 L CA 0.471 55.314 54.840 0.005 0.000 0.752 14 L CB -0.415 41.647 42.059 0.005 0.000 0.899 14 L HN 0.203 nan 8.230 nan 0.000 0.433 15 L N -0.613 120.613 121.223 0.005 0.000 2.362 15 L HA -0.129 4.211 4.340 0.000 0.000 0.219 15 L C 1.658 178.530 176.870 0.003 0.000 1.134 15 L CA 1.726 56.568 54.840 0.004 0.000 0.807 15 L CB -0.529 41.532 42.059 0.005 0.000 0.927 15 L HN 0.138 nan 8.230 nan 0.000 0.447 16 D N -1.541 118.861 120.400 0.003 0.000 2.277 16 D HA 0.008 4.648 4.640 0.000 0.000 0.209 16 D C 2.276 178.577 176.300 0.002 0.000 0.970 16 D CA 0.978 54.979 54.000 0.002 0.000 0.874 16 D CB 0.258 41.059 40.800 0.001 0.000 0.982 16 D HN 0.189 nan 8.370 nan 0.000 0.504 17 V N 0.581 120.497 119.914 0.003 0.000 2.343 17 V HA -0.171 3.949 4.120 0.000 0.000 0.247 17 V C 2.507 178.604 176.094 0.004 0.000 1.051 17 V CA 1.059 63.361 62.300 0.003 0.000 1.036 17 V CB -0.378 31.448 31.823 0.004 0.000 0.654 17 V HN 0.061 nan 8.190 nan 0.000 0.451 18 V N -0.516 119.401 119.914 0.004 0.000 2.809 18 V HA -0.170 3.950 4.120 0.000 0.000 0.256 18 V C 2.391 178.487 176.094 0.004 0.000 1.080 18 V CA 1.759 64.062 62.300 0.005 0.000 1.102 18 V CB -0.459 31.367 31.823 0.005 0.000 0.705 18 V HN 0.467 nan 8.190 nan 0.000 0.475 19 K N 0.087 120.488 120.400 0.002 0.000 2.031 19 K HA -0.052 4.268 4.320 0.000 0.000 0.205 19 K C 2.357 178.956 176.600 -0.002 0.000 1.049 19 K CA 1.043 57.329 56.287 -0.000 0.000 0.939 19 K CB -0.118 32.382 32.500 -0.001 0.000 0.717 19 K HN 0.171 nan 8.250 nan 0.000 0.438 20 R N 0.577 121.077 120.500 -0.001 0.000 2.075 20 R HA -0.076 4.265 4.340 0.000 0.000 0.232 20 R C 2.245 178.545 176.300 0.001 0.000 1.126 20 R CA 1.470 57.568 56.100 -0.003 0.000 0.963 20 R CB -0.570 29.729 30.300 -0.002 0.000 0.858 20 R HN 0.456 nan 8.270 nan 0.000 0.435 21 Q N 0.396 120.199 119.800 0.005 0.000 2.226 21 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 21 Q C 2.044 178.050 176.000 0.011 0.000 0.975 21 Q CA 1.191 56.999 55.803 0.010 0.000 0.866 21 Q CB -0.061 28.684 28.738 0.012 0.000 0.915 21 Q HN 0.159 nan 8.270 nan 0.000 0.440 22 Q N 1.380 121.184 119.800 0.007 0.000 2.119 22 Q HA -0.171 4.170 4.340 0.000 0.000 0.201 22 Q C 1.270 177.273 176.000 0.005 0.000 0.972 22 Q CA 1.665 57.472 55.803 0.006 0.000 0.847 22 Q CB 0.114 28.854 28.738 0.002 0.000 0.903 22 Q HN 0.439 nan 8.270 nan 0.000 0.433 23 E N -0.570 119.629 120.200 -0.001 0.000 2.152 23 E HA -0.137 4.214 4.350 0.000 0.000 0.192 23 E C 1.732 178.330 176.600 -0.003 0.000 0.983 23 E CA 0.795 57.190 56.400 -0.009 0.000 0.818 23 E CB -0.117 29.572 29.700 -0.019 0.000 0.758 23 E HN 0.214 nan 8.360 nan 0.000 0.467 24 L N 0.789 122.015 121.223 0.006 0.000 2.156 24 L HA -0.069 4.271 4.340 0.000 0.000 0.208 24 L C 1.915 178.809 176.870 0.039 0.000 1.095 24 L CA 1.319 56.169 54.840 0.017 0.000 0.770 24 L CB -0.115 41.953 42.059 0.016 0.000 0.914 24 L HN 0.134 nan 8.230 nan 0.000 0.439 25 L N -1.238 120.008 121.223 0.039 0.000 2.095 25 L HA -0.112 4.229 4.340 0.000 0.000 0.204 25 L C 2.645 179.560 176.870 0.075 0.000 1.080 25 L CA 0.786 55.660 54.840 0.056 0.000 0.759 25 L CB -0.305 41.778 42.059 0.040 0.000 0.914 25 L HN 0.174 nan 8.230 nan 0.000 0.439 26 R N -0.268 120.266 120.500 0.055 0.000 2.200 26 R HA -0.153 4.188 4.340 0.000 0.000 0.234 26 R C 2.106 178.489 176.300 0.139 0.000 1.127 26 R CA 1.055 57.200 56.100 0.075 0.000 0.989 26 R CB -0.224 30.099 30.300 0.037 0.000 0.869 26 R HN 0.395 nan 8.270 nan 0.000 0.459 27 L N -0.384 120.902 121.223 0.105 0.000 2.127 27 L HA -0.092 4.248 4.340 0.000 0.000 0.203 27 L C 2.608 179.620 176.870 0.236 0.000 1.080 27 L CA 1.490 56.409 54.840 0.133 0.000 0.768 27 L CB -0.435 41.644 42.059 0.034 0.000 0.924 27 L HN 0.262 nan 8.230 nan 0.000 0.444 28 T N -3.762 110.898 114.554 0.176 0.000 3.055 28 T HA -0.029 4.321 4.350 0.000 0.000 0.265 28 T C 1.601 176.441 174.700 0.232 0.000 1.111 28 T CA 0.609 62.818 62.100 0.181 0.000 1.118 28 T CB -0.119 68.827 68.868 0.130 0.000 0.909 28 T HN 0.060 nan 8.240 nan 0.000 0.501 29 V N -0.684 119.382 119.914 0.254 0.000 2.725 29 V HA 0.122 4.243 4.120 0.000 0.000 0.247 29 V C 2.077 178.368 176.094 0.329 0.000 1.058 29 V CA 0.752 63.243 62.300 0.317 0.000 1.080 29 V CB -0.605 31.319 31.823 0.168 0.000 0.713 29 V HN 0.683 nan 8.190 nan 0.000 0.465 30 W N 1.502 122.868 121.300 0.111 0.000 2.381 30 W HA -0.015 4.646 4.660 0.000 0.000 0.301 30 W C 2.259 178.827 176.519 0.082 0.000 1.205 30 W CA 1.754 59.150 57.345 0.084 0.000 1.285 30 W CB -0.438 29.051 29.460 0.048 0.000 1.133 30 W HN 0.228 nan 8.180 nan 0.000 0.521 31 G N -0.773 108.227 108.800 0.335 0.000 2.394 31 G HA2 -0.215 3.745 3.960 0.000 0.000 0.214 31 G HA3 -0.215 3.745 3.960 0.000 0.000 0.214 31 G C 1.419 176.330 174.900 0.017 0.000 1.176 31 G CA 1.562 46.759 45.100 0.162 0.000 0.786 31 G HN 0.236 nan 8.290 nan 0.000 0.533 32 T N 1.270 115.869 114.554 0.076 0.000 2.652 32 T HA 0.065 4.415 4.350 0.000 0.000 0.267 32 T C 1.904 176.540 174.700 -0.107 0.000 1.039 32 T CA 1.782 63.871 62.100 -0.017 0.000 1.153 32 T CB -0.418 68.481 68.868 0.052 0.000 0.863 32 T HN 0.690 nan 8.240 nan 0.000 0.428 49 E N -0.717 119.564 120.200 0.136 0.000 2.318 49 E HA -0.022 4.328 4.350 0.000 0.000 0.193 49 E C 1.124 177.822 176.600 0.164 0.000 0.998 49 E CA 0.538 57.012 56.400 0.125 0.000 0.859 49 E CB -0.084 29.678 29.700 0.105 0.000 0.812 49 E HN 0.435 nan 8.360 nan 0.000 0.492 50 W N 1.950 123.261 121.300 0.019 0.000 2.353 50 W HA -0.213 4.447 4.660 0.000 0.000 0.319 50 W C 2.176 178.708 176.519 0.021 0.000 1.207 50 W CA 2.854 60.211 57.345 0.019 0.000 1.291 50 W CB -0.584 28.880 29.460 0.008 0.000 1.159 50 W HN 0.110 nan 8.180 nan 0.000 0.478 51 E N 0.762 121.030 120.200 0.112 0.000 2.505 51 E HA -0.041 4.309 4.350 0.000 0.000 0.197 51 E C 1.612 178.147 176.600 -0.110 0.000 1.111 51 E CA 1.233 57.574 56.400 -0.098 0.000 0.887 51 E CB -0.713 nan 29.700 nan 0.000 0.913 51 E HN 0.524 nan 8.360 nan 0.000 0.517 52 R N -0.896 119.570 120.500 -0.056 0.000 2.221 52 R HA 0.170 4.510 4.340 0.000 0.000 0.195 52 R C 2.068 178.407 176.300 0.065 0.000 0.956 52 R CA 0.689 56.792 56.100 0.004 0.000 1.064 52 R CB 0.313 30.660 30.300 0.078 0.000 1.049 52 R HN 0.250 nan 8.270 nan 0.000 0.534 53 K N -0.319 120.075 120.400 -0.011 0.000 2.044 53 K HA 0.071 4.391 4.320 0.000 0.000 0.204 53 K C 1.745 178.280 176.600 -0.108 0.000 1.045 53 K CA 1.094 57.383 56.287 0.004 0.000 0.951 53 K CB 0.076 32.553 32.500 -0.039 0.000 0.738 53 K HN -0.080 nan 8.250 nan 0.000 0.443 54 V N 2.412 122.113 119.914 -0.354 0.000 2.660 54 V HA -0.257 3.863 4.120 0.000 0.000 0.257 54 V C 1.349 177.281 176.094 -0.270 0.000 1.088 54 V CA 1.838 63.878 62.300 -0.433 0.000 1.106 54 V CB -0.538 30.737 31.823 -0.912 0.000 0.686 54 V HN 0.277 nan 8.190 nan 0.000 0.481 55 D N -0.633 119.626 120.400 -0.236 0.000 2.120 55 D HA -0.049 4.592 4.640 0.000 0.000 0.202 55 D C 1.943 178.114 176.300 -0.216 0.000 0.972 55 D CA 1.067 54.922 54.000 -0.242 0.000 0.837 55 D CB -0.212 40.395 40.800 -0.322 0.000 0.989 55 D HN 0.446 nan 8.370 nan 0.000 0.469 56 F N 0.445 120.343 119.950 -0.087 0.000 2.234 56 F HA -0.035 4.492 4.527 0.000 0.000 0.299 56 F C 2.232 177.996 175.800 -0.060 0.000 1.087 56 F CA 0.506 58.469 58.000 -0.061 0.000 1.340 56 F CB -0.058 38.911 39.000 -0.053 0.000 1.031 56 F HN -0.056 nan 8.300 nan 0.000 0.500 57 L N -0.379 120.898 121.223 0.090 0.000 2.141 57 L HA -0.181 4.159 4.340 0.000 0.000 0.209 57 L C 2.138 179.010 176.870 0.003 0.000 1.094 57 L CA 1.275 56.134 54.840 0.032 0.000 0.763 57 L CB -0.477 41.576 42.059 -0.011 0.000 0.908 57 L HN 0.145 nan 8.230 nan 0.000 0.437 58 E N -0.131 120.050 120.200 -0.031 0.000 2.268 58 E HA -0.191 4.159 4.350 0.000 0.000 0.195 58 E C 1.774 178.361 176.600 -0.021 0.000 0.995 58 E CA 0.965 57.343 56.400 -0.035 0.000 0.836 58 E CB 0.159 29.823 29.700 -0.060 0.000 0.763 58 E HN 0.655 nan 8.360 nan 0.000 0.491 59 E N 0.055 120.249 120.200 -0.010 0.000 2.102 59 E HA -0.067 4.284 4.350 0.000 0.000 0.190 59 E C 2.175 178.792 176.600 0.028 0.000 0.971 59 E CA 0.799 57.201 56.400 0.004 0.000 0.821 59 E CB -0.507 29.198 29.700 0.007 0.000 0.777 59 E HN 0.230 nan 8.360 nan 0.000 0.460 60 N N 2.290 121.020 118.700 0.050 0.000 2.120 60 N HA -0.116 4.625 4.740 0.000 0.000 0.188 60 N C 1.996 177.518 175.510 0.021 0.000 1.024 60 N CA 1.598 54.673 53.050 0.042 0.000 0.852 60 N CB -0.849 37.667 38.487 0.047 0.000 1.003 60 N HN 0.084 nan 8.380 nan 0.000 0.424 61 I N 0.426 121.005 120.570 0.015 0.000 2.493 61 I HA -0.144 4.027 4.170 0.000 0.000 0.254 61 I C 2.178 178.298 176.117 0.005 0.000 1.160 61 I CA 1.204 62.508 61.300 0.008 0.000 1.445 61 I CB -0.248 37.755 38.000 0.005 0.000 1.086 61 I HN 0.322 nan 8.210 nan 0.000 0.433 62 T N 0.599 115.155 114.554 0.003 0.000 2.896 62 T HA -0.011 4.339 4.350 0.000 0.000 0.263 62 T C 2.102 176.804 174.700 0.002 0.000 1.050 62 T CA 1.220 63.320 62.100 0.000 0.000 1.140 62 T CB -0.103 68.763 68.868 -0.004 0.000 0.877 62 T HN 0.436 nan 8.240 nan 0.000 0.457 63 A N 1.416 124.240 122.820 0.006 0.000 1.855 63 A HA 0.073 4.393 4.320 0.000 0.000 0.215 63 A C 2.258 179.845 177.584 0.005 0.000 1.191 63 A CA 1.071 53.112 52.037 0.007 0.000 0.613 63 A CB -0.910 18.097 19.000 0.012 0.000 0.829 63 A HN 0.440 nan 8.150 nan 0.000 0.442 64 L N -0.530 120.697 121.223 0.006 0.000 2.127 64 L HA -0.180 4.160 4.340 0.000 0.000 0.211 64 L C 2.457 179.329 176.870 0.003 0.000 1.089 64 L CA 0.877 55.720 54.840 0.005 0.000 0.757 64 L CB -0.406 41.657 42.059 0.006 0.000 0.899 64 L HN 0.390 nan 8.230 nan 0.000 0.434 65 L N -0.925 120.299 121.223 0.002 0.000 2.156 65 L HA -0.157 4.183 4.340 0.000 0.000 0.208 65 L C 2.635 179.505 176.870 0.000 0.000 1.095 65 L CA 0.917 55.758 54.840 0.001 0.000 0.770 65 L CB -0.354 41.706 42.059 0.000 0.000 0.914 65 L HN 0.303 nan 8.230 nan 0.000 0.439 66 E N 0.445 120.645 120.200 -0.000 0.000 2.076 66 E HA -0.170 4.180 4.350 0.000 0.000 0.190 66 E C 1.857 178.456 176.600 -0.002 0.000 0.979 66 E CA 0.834 57.233 56.400 -0.001 0.000 0.807 66 E CB 0.236 29.934 29.700 -0.002 0.000 0.761 66 E HN 0.562 nan 8.360 nan 0.000 0.454 67 E N 0.601 120.800 120.200 -0.001 0.000 2.077 67 E HA -0.162 4.188 4.350 0.000 0.000 0.193 67 E C 2.040 178.639 176.600 -0.001 0.000 0.989 67 E CA 1.014 57.413 56.400 -0.002 0.000 0.800 67 E CB -0.166 29.534 29.700 -0.001 0.000 0.746 67 E HN 0.202 nan 8.360 nan 0.000 0.452 68 A N 1.255 124.075 122.820 0.000 0.000 2.015 68 A HA -0.228 4.092 4.320 0.000 0.000 0.219 68 A C 2.172 179.758 177.584 0.002 0.000 1.163 68 A CA 1.566 53.604 52.037 0.002 0.000 0.646 68 A CB -0.285 18.717 19.000 0.003 0.000 0.806 68 A HN 0.111 nan 8.150 nan 0.000 0.448 69 Q N 0.340 120.141 119.800 0.001 0.000 2.008 69 Q HA 0.020 4.360 4.340 0.000 0.000 0.196 69 Q C 1.747 177.748 176.000 0.000 0.000 0.973 69 Q CA 1.650 57.454 55.803 0.001 0.000 0.826 69 Q CB -0.564 28.174 28.738 0.000 0.000 0.894 69 Q HN 0.611 nan 8.270 nan 0.000 0.439 70 I N 0.836 121.404 120.570 -0.004 0.000 2.236 70 I HA -0.331 3.839 4.170 0.000 0.000 0.249 70 I C 2.365 178.477 176.117 -0.007 0.000 1.102 70 I CA 1.663 62.958 61.300 -0.008 0.000 1.365 70 I CB -0.297 37.696 38.000 -0.012 0.000 1.051 70 I HN 0.354 nan 8.210 nan 0.000 0.420 71 Q N 0.575 120.373 119.800 -0.003 0.000 2.119 71 Q HA -0.230 4.110 4.340 0.000 0.000 0.201 71 Q C 2.204 178.208 176.000 0.007 0.000 0.972 71 Q CA 1.515 57.318 55.803 0.000 0.000 0.847 71 Q CB -0.183 28.556 28.738 0.002 0.000 0.903 71 Q HN 0.305 nan 8.270 nan 0.000 0.433 72 Q N -0.054 119.752 119.800 0.009 0.000 2.135 72 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 72 Q C 2.042 178.057 176.000 0.025 0.000 0.981 72 Q CA 2.110 57.922 55.803 0.016 0.000 0.856 72 Q CB -0.324 28.421 28.738 0.013 0.000 0.902 72 Q HN 0.731 nan 8.270 nan 0.000 0.425 73 E N 0.496 120.708 120.200 0.019 0.000 2.204 73 E HA -0.143 4.207 4.350 0.000 0.000 0.194 73 E C 1.959 178.581 176.600 0.037 0.000 0.989 73 E CA 1.868 58.285 56.400 0.028 0.000 0.824 73 E CB -0.764 28.940 29.700 0.007 0.000 0.756 73 E HN 0.566 nan 8.360 nan 0.000 0.477 74 K N 1.048 121.459 120.400 0.018 0.000 2.044 74 K HA -0.018 4.302 4.320 0.000 0.000 0.204 74 K C 2.079 178.719 176.600 0.066 0.000 1.045 74 K CA 1.165 57.462 56.287 0.017 0.000 0.951 74 K CB -1.014 31.482 32.500 -0.007 0.000 0.738 74 K HN 0.611 nan 8.250 nan 0.000 0.443 75 N N 0.221 118.950 118.700 0.049 0.000 2.272 75 N HA -0.136 4.604 4.740 0.000 0.000 0.185 75 N C 2.191 177.741 175.510 0.067 0.000 1.014 75 N CA 1.663 54.744 53.050 0.051 0.000 0.870 75 N CB -0.351 38.155 38.487 0.031 0.000 0.975 75 N HN 0.482 nan 8.380 nan 0.000 0.433 76 M N -0.460 119.186 119.600 0.077 0.000 2.619 76 M HA 0.065 4.545 4.480 0.000 0.000 0.251 76 M C 1.716 178.089 176.300 0.121 0.000 1.106 76 M CA 1.102 56.449 55.300 0.078 0.000 1.086 76 M CB -1.376 31.263 32.600 0.066 0.000 1.465 76 M HN 0.236 nan 8.290 nan 0.000 0.506 77 Y N 0.736 121.035 120.300 -0.001 0.000 2.365 77 Y HA 0.278 4.828 4.550 0.000 0.000 0.293 77 Y C 1.510 177.409 175.900 -0.001 0.000 1.119 77 Y CA 1.169 59.269 58.100 -0.001 0.000 1.203 77 Y CB 0.132 38.592 38.460 -0.001 0.000 1.026 77 Y HN 0.594 nan 8.280 nan 0.000 0.549 78 E N 0.000 120.258 120.200 0.096 0.000 2.725 78 E HA 0.000 4.350 4.350 0.000 0.000 0.291 78 E CA 0.000 56.417 56.400 0.028 0.000 0.976 78 E CB 0.000 29.730 29.700 0.051 0.000 0.812 78 E HN 0.000 nan 8.360 nan 0.000 0.440