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 2guv_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSNAKFDQFS SDFQTFNAKF DQFSNDFNAF RSDFQAFKDD FARFNQRFDN DATA SEQUENCE FATKYR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.057 0.000 1.055 1 S CA 0.000 58.231 58.200 0.053 0.000 1.107 1 S CB 0.000 63.264 63.200 0.107 0.000 0.593 2 S N 1.613 117.352 115.700 0.064 0.000 2.566 2 S HA 0.226 4.706 4.470 0.016 0.000 0.280 2 S C 0.916 175.583 174.600 0.111 0.000 1.343 2 S CA -0.127 58.113 58.200 0.067 0.000 1.036 2 S CB -0.016 63.219 63.200 0.057 0.000 0.866 2 S HN 0.673 nan 8.310 nan 0.000 0.526 3 N N 2.036 120.791 118.700 0.091 0.000 2.166 3 N HA -0.111 4.639 4.740 0.016 0.000 0.186 3 N C 2.038 177.641 175.510 0.154 0.000 1.019 3 N CA 1.593 54.719 53.050 0.126 0.000 0.856 3 N CB -1.200 37.334 38.487 0.078 0.000 0.993 3 N HN 0.844 nan 8.380 nan 0.000 0.426 4 A N 1.415 124.299 122.820 0.106 0.000 1.883 4 A HA -0.161 4.169 4.320 0.016 0.000 0.217 4 A C 2.202 179.848 177.584 0.103 0.000 1.186 4 A CA 1.516 53.607 52.037 0.090 0.000 0.624 4 A CB -0.385 18.652 19.000 0.062 0.000 0.822 4 A HN 0.262 nan 8.150 nan 0.000 0.444 5 K N -1.777 118.692 120.400 0.115 0.000 2.057 5 K HA -0.063 4.267 4.320 0.016 0.000 0.206 5 K C 1.770 178.461 176.600 0.151 0.000 1.050 5 K CA 1.467 57.822 56.287 0.113 0.000 0.935 5 K CB -0.309 32.251 32.500 0.101 0.000 0.715 5 K HN 0.467 nan 8.250 nan 0.000 0.439 6 F N 2.486 122.495 119.950 0.098 0.000 2.134 6 F HA -0.218 4.318 4.527 0.014 0.000 0.299 6 F C 1.682 177.580 175.800 0.163 0.000 1.097 6 F CA 1.559 59.651 58.000 0.153 0.000 1.264 6 F CB -0.045 39.020 39.000 0.109 0.000 1.001 6 F HN 0.024 nan 8.300 nan 0.000 0.479 7 D N -0.166 120.345 120.400 0.186 0.000 2.149 7 D HA -0.226 4.423 4.640 0.016 0.000 0.198 7 D C 2.114 178.407 176.300 -0.012 0.000 0.990 7 D CA 1.280 55.333 54.000 0.087 0.000 0.839 7 D CB -0.450 40.413 40.800 0.105 0.000 0.948 7 D HN 0.351 nan 8.370 nan 0.000 0.460 8 Q N -0.318 119.491 119.800 0.015 0.000 2.084 8 Q HA -0.139 4.210 4.340 0.016 0.000 0.202 8 Q C 2.007 177.990 176.000 -0.028 0.000 0.978 8 Q CA 1.163 56.969 55.803 0.005 0.000 0.844 8 Q CB -0.473 28.288 28.738 0.038 0.000 0.898 8 Q HN 0.395 nan 8.270 nan 0.000 0.426 9 F N 0.121 119.963 119.950 -0.181 0.000 2.113 9 F HA -0.180 4.356 4.527 0.015 0.000 0.297 9 F C 2.241 177.914 175.800 -0.211 0.000 1.103 9 F CA 1.659 59.526 58.000 -0.222 0.000 1.248 9 F CB -0.495 38.294 39.000 -0.350 0.000 0.999 9 F HN 0.221 nan 8.300 nan 0.000 0.475 10 S N 0.127 115.403 115.700 -0.707 0.000 2.382 10 S HA -0.218 4.262 4.470 0.016 0.000 0.228 10 S C 2.159 176.581 174.600 -0.297 0.000 1.027 10 S CA 1.228 59.060 58.200 -0.615 0.000 0.991 10 S CB -1.320 61.702 63.200 -0.297 0.000 0.823 10 S HN 0.590 nan 8.310 nan 0.000 0.469 11 S N 2.168 117.756 115.700 -0.187 0.000 2.383 11 S HA -0.129 4.351 4.470 0.016 0.000 0.227 11 S C 1.462 175.997 174.600 -0.108 0.000 1.026 11 S CA 1.091 59.231 58.200 -0.100 0.000 0.981 11 S CB -0.751 62.418 63.200 -0.051 0.000 0.818 11 S HN 0.417 nan 8.310 nan 0.000 0.472 12 D N 1.073 121.388 120.400 -0.140 0.000 2.123 12 D HA -0.055 4.594 4.640 0.016 0.000 0.196 12 D C 1.493 177.722 176.300 -0.118 0.000 0.992 12 D CA 0.979 54.921 54.000 -0.098 0.000 0.833 12 D CB -0.547 40.226 40.800 -0.046 0.000 0.954 12 D HN 0.467 nan 8.370 nan 0.000 0.455 13 F N 1.599 121.317 119.950 -0.387 0.000 2.134 13 F HA -0.175 4.359 4.527 0.012 0.000 0.299 13 F C 2.376 178.139 175.800 -0.061 0.000 1.097 13 F CA 1.407 59.252 58.000 -0.257 0.000 1.264 13 F CB -0.137 38.530 39.000 -0.555 0.000 1.001 13 F HN -0.072 nan 8.300 nan 0.000 0.479 14 Q N -0.553 119.193 119.800 -0.090 0.000 2.135 14 Q HA -0.217 4.133 4.340 0.016 0.000 0.204 14 Q C 2.286 178.200 176.000 -0.144 0.000 0.981 14 Q CA 2.392 58.139 55.803 -0.093 0.000 0.856 14 Q CB -0.577 28.147 28.738 -0.024 0.000 0.902 14 Q HN 0.606 nan 8.270 nan 0.000 0.425 15 T N -1.053 113.436 114.554 -0.109 0.000 2.746 15 T HA -0.193 4.166 4.350 0.016 0.000 0.267 15 T C 1.594 176.238 174.700 -0.094 0.000 1.039 15 T CA 1.114 63.168 62.100 -0.077 0.000 1.142 15 T CB -0.527 68.321 68.868 -0.033 0.000 0.866 15 T HN 0.298 nan 8.240 nan 0.000 0.444 16 F N 3.150 122.941 119.950 -0.264 0.000 2.134 16 F HA 0.005 4.541 4.527 0.016 0.000 0.299 16 F C 2.170 177.812 175.800 -0.264 0.000 1.097 16 F CA 1.351 59.186 58.000 -0.274 0.000 1.264 16 F CB -0.876 37.892 39.000 -0.387 0.000 1.001 16 F HN 0.091 nan 8.300 nan 0.000 0.479 17 N N 0.932 119.196 118.700 -0.727 0.000 2.104 17 N HA -0.179 4.571 4.740 0.016 0.000 0.190 17 N C 1.953 177.271 175.510 -0.319 0.000 1.024 17 N CA 1.611 54.304 53.050 -0.594 0.000 0.853 17 N CB -0.637 37.638 38.487 -0.354 0.000 1.008 17 N HN 0.451 nan 8.380 nan 0.000 0.424 18 A N 0.852 123.537 122.820 -0.225 0.000 1.902 18 A HA -0.131 4.199 4.320 0.016 0.000 0.217 18 A C 2.177 179.686 177.584 -0.124 0.000 1.181 18 A CA 1.473 53.434 52.037 -0.127 0.000 0.623 18 A CB -0.397 18.550 19.000 -0.087 0.000 0.818 18 A HN 0.349 nan 8.150 nan 0.000 0.443 19 K N -1.620 118.690 120.400 -0.150 0.000 2.057 19 K HA -0.111 4.219 4.320 0.016 0.000 0.207 19 K C 1.758 178.292 176.600 -0.110 0.000 1.049 19 K CA 1.554 57.784 56.287 -0.097 0.000 0.931 19 K CB -0.328 32.146 32.500 -0.043 0.000 0.714 19 K HN 0.486 nan 8.250 nan 0.000 0.440 20 F N 2.550 122.276 119.950 -0.374 0.000 2.146 20 F HA -0.205 4.330 4.527 0.013 0.000 0.298 20 F C 1.615 177.373 175.800 -0.069 0.000 1.096 20 F CA 1.530 59.380 58.000 -0.249 0.000 1.275 20 F CB -0.056 38.607 39.000 -0.561 0.000 1.008 20 F HN 0.005 nan 8.300 nan 0.000 0.480 21 D N -0.063 120.298 120.400 -0.065 0.000 2.104 21 D HA -0.236 4.413 4.640 0.016 0.000 0.194 21 D C 2.114 178.335 176.300 -0.132 0.000 0.994 21 D CA 1.458 55.415 54.000 -0.072 0.000 0.830 21 D CB -0.576 40.206 40.800 -0.030 0.000 0.959 21 D HN 0.308 nan 8.370 nan 0.000 0.452 22 Q N -0.244 119.497 119.800 -0.099 0.000 2.084 22 Q HA -0.141 4.208 4.340 0.016 0.000 0.202 22 Q C 1.935 177.886 176.000 -0.083 0.000 0.978 22 Q CA 1.069 56.829 55.803 -0.072 0.000 0.844 22 Q CB -0.607 28.111 28.738 -0.034 0.000 0.898 22 Q HN 0.351 nan 8.270 nan 0.000 0.426 23 F N -0.122 119.679 119.950 -0.248 0.000 2.146 23 F HA -0.085 4.452 4.527 0.015 0.000 0.298 23 F C 2.323 177.972 175.800 -0.252 0.000 1.096 23 F CA 1.715 59.563 58.000 -0.253 0.000 1.275 23 F CB -0.957 37.826 39.000 -0.361 0.000 1.008 23 F HN 0.136 nan 8.300 nan 0.000 0.480 24 S N 0.231 115.492 115.700 -0.731 0.000 2.368 24 S HA -0.239 4.241 4.470 0.016 0.000 0.225 24 S C 1.811 176.212 174.600 -0.332 0.000 1.030 24 S CA 1.953 59.766 58.200 -0.646 0.000 0.999 24 S CB -0.786 62.186 63.200 -0.379 0.000 0.844 24 S HN 0.686 nan 8.310 nan 0.000 0.459 25 N N 0.591 119.156 118.700 -0.226 0.000 2.142 25 N HA -0.086 4.663 4.740 0.016 0.000 0.186 25 N C 1.257 176.695 175.510 -0.120 0.000 1.023 25 N CA 1.335 54.310 53.050 -0.126 0.000 0.852 25 N CB -0.177 38.259 38.487 -0.085 0.000 0.998 25 N HN 0.399 nan 8.380 nan 0.000 0.424 26 D N 0.719 121.036 120.400 -0.139 0.000 2.123 26 D HA -0.171 4.479 4.640 0.016 0.000 0.196 26 D C 1.579 177.831 176.300 -0.081 0.000 0.992 26 D CA 0.846 54.801 54.000 -0.076 0.000 0.833 26 D CB -0.378 40.417 40.800 -0.009 0.000 0.954 26 D HN 0.210 nan 8.370 nan 0.000 0.455 27 F N 1.797 121.535 119.950 -0.352 0.000 2.146 27 F HA -0.106 4.430 4.527 0.015 0.000 0.298 27 F C 1.903 177.669 175.800 -0.057 0.000 1.096 27 F CA 1.034 58.890 58.000 -0.240 0.000 1.275 27 F CB -0.113 38.541 39.000 -0.576 0.000 1.008 27 F HN -0.159 nan 8.300 nan 0.000 0.480 28 N N 0.663 119.290 118.700 -0.122 0.000 2.309 28 N HA -0.109 4.640 4.740 0.016 0.000 0.182 28 N C 1.976 177.385 175.510 -0.168 0.000 1.018 28 N CA 1.158 54.123 53.050 -0.140 0.000 0.876 28 N CB -0.481 37.982 38.487 -0.040 0.000 0.972 28 N HN 0.429 nan 8.380 nan 0.000 0.434 29 A N 0.769 123.518 122.820 -0.118 0.000 1.898 29 A HA -0.122 4.208 4.320 0.016 0.000 0.216 29 A C 2.046 179.574 177.584 -0.094 0.000 1.181 29 A CA 0.785 52.773 52.037 -0.081 0.000 0.620 29 A CB -0.902 18.076 19.000 -0.036 0.000 0.819 29 A HN 0.285 nan 8.150 nan 0.000 0.442 30 F N 1.017 120.834 119.950 -0.222 0.000 2.095 30 F HA -0.207 4.329 4.527 0.015 0.000 0.298 30 F C 2.316 177.980 175.800 -0.227 0.000 1.104 30 F CA 1.975 59.838 58.000 -0.229 0.000 1.232 30 F CB -0.399 38.418 39.000 -0.305 0.000 0.987 30 F HN 0.116 nan 8.300 nan 0.000 0.475 31 R N -0.283 119.740 120.500 -0.795 0.000 2.103 31 R HA -0.199 4.150 4.340 0.016 0.000 0.242 31 R C 2.639 178.726 176.300 -0.356 0.000 1.142 31 R CA 1.588 57.293 56.100 -0.658 0.000 0.960 31 R CB -1.000 29.057 30.300 -0.406 0.000 0.858 31 R HN 0.378 nan 8.270 nan 0.000 0.439 32 S N 0.678 116.229 115.700 -0.249 0.000 2.356 32 S HA -0.154 4.326 4.470 0.016 0.000 0.223 32 S C 1.352 175.869 174.600 -0.138 0.000 1.032 32 S CA 1.565 59.679 58.200 -0.144 0.000 1.005 32 S CB -0.186 62.953 63.200 -0.101 0.000 0.867 32 S HN 0.226 nan 8.310 nan 0.000 0.449 33 D N 0.306 120.611 120.400 -0.159 0.000 2.123 33 D HA -0.096 4.553 4.640 0.016 0.000 0.196 33 D C 1.545 177.776 176.300 -0.116 0.000 0.992 33 D CA 1.015 54.955 54.000 -0.100 0.000 0.833 33 D CB -0.516 40.265 40.800 -0.031 0.000 0.954 33 D HN 0.504 nan 8.370 nan 0.000 0.455 34 F N 1.403 121.122 119.950 -0.384 0.000 2.146 34 F HA -0.150 4.386 4.527 0.016 0.000 0.298 34 F C 2.417 178.176 175.800 -0.070 0.000 1.096 34 F CA 1.353 59.194 58.000 -0.264 0.000 1.275 34 F CB -0.154 38.498 39.000 -0.580 0.000 1.008 34 F HN -0.109 nan 8.300 nan 0.000 0.480 35 Q N -0.036 119.686 119.800 -0.130 0.000 2.084 35 Q HA -0.187 4.162 4.340 0.016 0.000 0.202 35 Q C 2.448 178.347 176.000 -0.168 0.000 0.978 35 Q CA 1.662 57.390 55.803 -0.125 0.000 0.844 35 Q CB -0.482 28.225 28.738 -0.052 0.000 0.898 35 Q HN 0.538 nan 8.270 nan 0.000 0.426 36 A N 0.395 123.141 122.820 -0.124 0.000 1.902 36 A HA -0.199 4.130 4.320 0.016 0.000 0.217 36 A C 1.858 179.385 177.584 -0.095 0.000 1.181 36 A CA 1.254 53.240 52.037 -0.085 0.000 0.623 36 A CB -0.810 18.163 19.000 -0.044 0.000 0.818 36 A HN 0.507 nan 8.150 nan 0.000 0.443 37 F N 0.933 120.735 119.950 -0.246 0.000 2.102 37 F HA -0.162 4.374 4.527 0.015 0.000 0.298 37 F C 2.109 177.763 175.800 -0.244 0.000 1.105 37 F CA 2.264 60.117 58.000 -0.245 0.000 1.239 37 F CB -0.337 38.465 39.000 -0.329 0.000 0.991 37 F HN 0.219 nan 8.300 nan 0.000 0.474 38 K N 0.083 120.026 120.400 -0.762 0.000 2.103 38 K HA -0.210 4.119 4.320 0.016 0.000 0.207 38 K C 1.669 178.055 176.600 -0.356 0.000 1.048 38 K CA 2.027 57.908 56.287 -0.675 0.000 0.930 38 K CB -0.358 31.867 32.500 -0.459 0.000 0.716 38 K HN 0.279 nan 8.250 nan 0.000 0.444 39 D N 0.607 120.857 120.400 -0.250 0.000 2.183 39 D HA -0.138 4.512 4.640 0.016 0.000 0.203 39 D C 1.532 177.753 176.300 -0.132 0.000 0.969 39 D CA 1.041 54.956 54.000 -0.140 0.000 0.842 39 D CB -0.269 40.472 40.800 -0.098 0.000 0.957 39 D HN 0.316 nan 8.370 nan 0.000 0.484 40 D N -0.460 119.840 120.400 -0.167 0.000 2.144 40 D HA -0.142 4.508 4.640 0.016 0.000 0.200 40 D C 1.734 177.965 176.300 -0.115 0.000 0.978 40 D CA 0.396 54.333 54.000 -0.106 0.000 0.833 40 D CB -0.192 40.574 40.800 -0.055 0.000 0.961 40 D HN 0.080 nan 8.370 nan 0.000 0.470 41 F N 0.855 120.579 119.950 -0.376 0.000 2.186 41 F HA -0.022 4.515 4.527 0.016 0.000 0.299 41 F C 2.132 177.895 175.800 -0.062 0.000 1.090 41 F CA 1.444 59.296 58.000 -0.246 0.000 1.307 41 F CB -0.368 38.312 39.000 -0.534 0.000 1.019 41 F HN 0.003 nan 8.300 nan 0.000 0.489 42 A N 0.629 123.408 122.820 -0.068 0.000 1.902 42 A HA -0.229 4.101 4.320 0.016 0.000 0.217 42 A C 2.401 179.908 177.584 -0.130 0.000 1.181 42 A CA 1.767 53.758 52.037 -0.075 0.000 0.623 42 A CB -0.901 18.080 19.000 -0.032 0.000 0.818 42 A HN 0.460 nan 8.150 nan 0.000 0.443 43 R N -1.541 118.899 120.500 -0.100 0.000 2.083 43 R HA -0.189 4.161 4.340 0.016 0.000 0.237 43 R C 2.002 178.251 176.300 -0.084 0.000 1.137 43 R CA 2.005 58.060 56.100 -0.074 0.000 0.951 43 R CB -0.517 29.759 30.300 -0.040 0.000 0.851 43 R HN 0.511 nan 8.270 nan 0.000 0.434 44 F N 2.109 121.907 119.950 -0.253 0.000 2.095 44 F HA -0.242 4.295 4.527 0.015 0.000 0.298 44 F C 2.049 177.695 175.800 -0.257 0.000 1.104 44 F CA 1.937 59.773 58.000 -0.272 0.000 1.232 44 F CB -0.727 38.027 39.000 -0.410 0.000 0.987 44 F HN 0.086 nan 8.300 nan 0.000 0.475 45 N N 0.505 118.794 118.700 -0.686 0.000 2.104 45 N HA -0.235 4.515 4.740 0.016 0.000 0.190 45 N C 2.027 177.344 175.510 -0.322 0.000 1.024 45 N CA 1.537 54.230 53.050 -0.595 0.000 0.853 45 N CB -0.636 37.648 38.487 -0.338 0.000 1.008 45 N HN 0.539 nan 8.380 nan 0.000 0.424 46 Q N 0.678 120.346 119.800 -0.221 0.000 2.079 46 Q HA -0.091 4.259 4.340 0.016 0.000 0.200 46 Q C 1.944 177.866 176.000 -0.130 0.000 0.974 46 Q CA 1.152 56.877 55.803 -0.131 0.000 0.840 46 Q CB -0.021 28.664 28.738 -0.088 0.000 0.898 46 Q HN 0.367 nan 8.270 nan 0.000 0.430 47 R N -0.654 119.753 120.500 -0.154 0.000 2.081 47 R HA -0.142 4.207 4.340 0.016 0.000 0.235 47 R C 2.247 178.485 176.300 -0.104 0.000 1.131 47 R CA 1.597 57.638 56.100 -0.097 0.000 0.960 47 R CB -0.470 29.796 30.300 -0.057 0.000 0.856 47 R HN 0.239 nan 8.270 nan 0.000 0.436 48 F N 1.930 121.635 119.950 -0.408 0.000 2.095 48 F HA -0.251 4.286 4.527 0.016 0.000 0.298 48 F C 1.967 177.715 175.800 -0.086 0.000 1.104 48 F CA 2.090 59.911 58.000 -0.299 0.000 1.232 48 F CB -0.383 38.230 39.000 -0.645 0.000 0.987 48 F HN -0.006 nan 8.300 nan 0.000 0.475 49 D N -0.253 120.060 120.400 -0.145 0.000 2.144 49 D HA -0.251 4.398 4.640 0.016 0.000 0.199 49 D C 2.127 178.320 176.300 -0.179 0.000 0.984 49 D CA 1.588 55.498 54.000 -0.149 0.000 0.834 49 D CB -0.618 40.151 40.800 -0.052 0.000 0.955 49 D HN 0.389 nan 8.370 nan 0.000 0.465 50 N N -0.872 117.755 118.700 -0.122 0.000 2.058 50 N HA -0.213 4.537 4.740 0.016 0.000 0.191 50 N C 1.962 177.426 175.510 -0.075 0.000 1.037 50 N CA 1.102 54.105 53.050 -0.079 0.000 0.848 50 N CB -0.423 38.045 38.487 -0.032 0.000 1.021 50 N HN 0.254 nan 8.380 nan 0.000 0.422 51 F N 1.847 121.679 119.950 -0.197 0.000 2.095 51 F HA -0.086 4.450 4.527 0.016 0.000 0.298 51 F C 2.376 178.075 175.800 -0.168 0.000 1.104 51 F CA 1.762 59.676 58.000 -0.143 0.000 1.232 51 F CB -0.726 38.144 39.000 -0.217 0.000 0.987 51 F HN 0.111 nan 8.300 nan 0.000 0.475 52 A N -0.688 121.762 122.820 -0.617 0.000 2.015 52 A HA -0.109 4.221 4.320 0.016 0.000 0.219 52 A C 2.148 179.501 177.584 -0.385 0.000 1.163 52 A CA 1.991 53.652 52.037 -0.627 0.000 0.646 52 A CB -1.347 17.255 19.000 -0.662 0.000 0.806 52 A HN 0.471 nan 8.150 nan 0.000 0.448 53 T N 0.157 114.534 114.554 -0.294 0.000 2.737 53 T HA -0.108 4.252 4.350 0.016 0.000 0.265 53 T C 1.883 176.438 174.700 -0.240 0.000 1.038 53 T CA 1.795 63.770 62.100 -0.208 0.000 1.144 53 T CB -0.179 68.598 68.868 -0.151 0.000 0.866 53 T HN 0.563 nan 8.240 nan 0.000 0.434 54 K N 0.016 120.251 120.400 -0.275 0.000 2.217 54 K HA 0.007 4.336 4.320 0.016 0.000 0.202 54 K C 0.831 177.067 176.600 -0.606 0.000 1.051 54 K CA 0.983 57.053 56.287 -0.361 0.000 0.952 54 K CB -0.019 32.309 32.500 -0.288 0.000 0.736 54 K HN 0.411 nan 8.250 nan 0.000 0.453 55 Y N 1.072 121.085 120.300 -0.479 0.000 2.681 55 Y HA 0.141 4.700 4.550 0.016 0.000 0.267 55 Y C 0.515 176.219 175.900 -0.326 0.000 1.166 55 Y CA -0.938 56.892 58.100 -0.450 0.000 1.209 55 Y CB 0.079 38.084 38.460 -0.759 0.000 1.161 55 Y HN -0.014 nan 8.280 nan 0.000 0.534 56 R N 0.000 120.380 120.500 -0.200 0.000 0.000 56 R HA 0.000 4.350 4.340 0.016 0.000 0.000 56 R CA 0.000 56.022 56.100 -0.130 0.000 0.000 56 R CB 0.000 30.227 30.300 -0.122 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000