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 3l72_1_W DATA FIRST_RESID 4 DATA SEQUENCE ALLRQAYSAL FRRTSTFALT VVLGAVLFER AFDQGADAIF EHLNEGKLWK DATA SEQUENCE HIKHKYEASE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.005 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 5 L N 2.158 123.379 121.223 -0.003 0.000 2.056 5 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 5 L C 2.265 179.125 176.870 -0.017 0.000 1.078 5 L CA 1.385 56.218 54.840 -0.012 0.000 0.749 5 L CB -0.316 41.741 42.059 -0.004 0.000 0.901 5 L HN 0.850 nan 8.230 nan 0.000 0.433 6 L N -0.575 120.653 121.223 0.008 0.000 2.046 6 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 6 L C 2.831 179.721 176.870 0.033 0.000 1.077 6 L CA 1.370 56.229 54.840 0.032 0.000 0.747 6 L CB -0.539 41.552 42.059 0.053 0.000 0.896 6 L HN 0.256 nan 8.230 nan 0.000 0.432 7 R N -0.350 120.160 120.500 0.017 0.000 2.062 7 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 7 R C 2.349 178.673 176.300 0.040 0.000 1.128 7 R CA 1.168 57.284 56.100 0.027 0.000 0.960 7 R CB -0.310 29.987 30.300 -0.006 0.000 0.855 7 R HN 0.448 nan 8.270 nan 0.000 0.432 8 Q N 0.305 120.101 119.800 -0.006 0.000 2.077 8 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 8 Q C 2.260 178.204 176.000 -0.093 0.000 0.989 8 Q CA 1.779 57.563 55.803 -0.031 0.000 0.853 8 Q CB -0.249 28.465 28.738 -0.040 0.000 0.907 8 Q HN 0.369 nan 8.270 nan 0.000 0.418 9 A N 0.371 123.092 122.820 -0.165 0.000 1.908 9 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 9 A C 1.893 179.133 177.584 -0.574 0.000 1.181 9 A CA 1.525 53.307 52.037 -0.425 0.000 0.627 9 A CB -0.950 17.758 19.000 -0.487 0.000 0.818 9 A HN 0.520 nan 8.150 nan 0.000 0.445 10 Y N 0.807 120.884 120.300 -0.370 0.000 2.036 10 Y HA -0.228 4.322 4.550 -0.000 0.000 0.273 10 Y C 2.869 178.713 175.900 -0.094 0.000 1.135 10 Y CA 2.252 60.252 58.100 -0.166 0.000 1.106 10 Y CB -0.658 37.798 38.460 -0.007 0.000 0.976 10 Y HN 0.277 nan 8.280 nan 0.000 0.483 11 S N 0.252 116.071 115.700 0.198 0.000 2.365 11 S HA -0.300 4.170 4.470 -0.000 0.000 0.225 11 S C 2.142 176.709 174.600 -0.055 0.000 1.039 11 S CA 1.386 59.642 58.200 0.093 0.000 1.033 11 S CB -0.946 62.332 63.200 0.130 0.000 0.887 11 S HN 0.681 nan 8.310 nan 0.000 0.447 12 A N 0.803 123.570 122.820 -0.087 0.000 1.841 12 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 12 A C 2.034 179.548 177.584 -0.115 0.000 1.195 12 A CA 1.286 53.265 52.037 -0.097 0.000 0.611 12 A CB -0.529 18.408 19.000 -0.105 0.000 0.835 12 A HN 0.459 nan 8.150 nan 0.000 0.443 13 L N -2.603 118.491 121.223 -0.215 0.000 2.327 13 L HA 0.183 4.523 4.340 -0.000 0.000 0.192 13 L C 2.413 179.340 176.870 0.095 0.000 1.158 13 L CA 0.450 55.216 54.840 -0.123 0.000 0.813 13 L CB -1.106 40.800 42.059 -0.255 0.000 1.021 13 L HN 0.367 nan 8.230 nan 0.000 0.481 14 F N 0.513 120.428 119.950 -0.059 0.000 2.373 14 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 14 F C 2.767 178.476 175.800 -0.151 0.000 1.080 14 F CA 0.404 58.438 58.000 0.057 0.000 1.417 14 F CB -0.352 38.678 39.000 0.050 0.000 1.070 14 F HN 0.106 nan 8.300 nan 0.000 0.546 15 R N 1.202 121.552 120.500 -0.250 0.000 2.056 15 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 15 R C 1.136 177.377 176.300 -0.099 0.000 1.149 15 R CA 0.617 56.503 56.100 -0.357 0.000 0.937 15 R CB -0.114 29.950 30.300 -0.393 0.000 0.835 15 R HN 0.004 nan 8.270 nan 0.000 0.430 16 R N 1.201 121.678 120.500 -0.038 0.000 2.309 16 R HA 0.003 4.343 4.340 -0.000 0.000 0.331 16 R C 0.348 176.678 176.300 0.049 0.000 1.116 16 R CA 0.076 56.178 56.100 0.003 0.000 0.970 16 R CB 0.581 30.886 30.300 0.008 0.000 1.024 16 R HN 0.315 nan 8.270 nan 0.000 0.472 17 T N 0.891 115.454 114.554 0.015 0.000 2.795 17 T HA -0.276 4.074 4.350 -0.000 0.000 0.266 17 T C 1.824 176.571 174.700 0.079 0.000 1.056 17 T CA 2.123 64.228 62.100 0.009 0.000 1.141 17 T CB -0.074 68.755 68.868 -0.065 0.000 0.840 17 T HN 0.742 nan 8.240 nan 0.000 0.493 18 S N 1.590 117.327 115.700 0.062 0.000 2.357 18 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 18 S C 2.345 177.000 174.600 0.092 0.000 1.031 18 S CA 1.524 59.763 58.200 0.064 0.000 0.982 18 S CB -1.098 62.124 63.200 0.036 0.000 0.853 18 S HN 0.703 nan 8.310 nan 0.000 0.458 19 T N -1.152 113.457 114.554 0.091 0.000 2.995 19 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 19 T C 1.466 176.245 174.700 0.131 0.000 1.091 19 T CA 0.801 62.950 62.100 0.082 0.000 1.128 19 T CB -0.807 68.091 68.868 0.050 0.000 0.891 19 T HN 0.329 nan 8.240 nan 0.000 0.492 20 F N 2.768 122.741 119.950 0.038 0.000 2.102 20 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 20 F C 2.567 178.381 175.800 0.023 0.000 1.105 20 F CA 0.819 58.858 58.000 0.064 0.000 1.239 20 F CB -0.876 38.136 39.000 0.020 0.000 0.991 20 F HN 0.261 nan 8.300 nan 0.000 0.474 21 A N 0.252 123.278 122.820 0.343 0.000 1.898 21 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 21 A C 2.140 179.761 177.584 0.062 0.000 1.181 21 A CA 1.596 53.754 52.037 0.201 0.000 0.620 21 A CB -1.290 17.800 19.000 0.151 0.000 0.819 21 A HN 0.452 nan 8.150 nan 0.000 0.442 22 L N -0.259 120.997 121.223 0.055 0.000 2.079 22 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 22 L C 2.669 179.535 176.870 -0.007 0.000 1.081 22 L CA 2.418 57.272 54.840 0.023 0.000 0.752 22 L CB -0.583 41.492 42.059 0.026 0.000 0.896 22 L HN 0.407 nan 8.230 nan 0.000 0.433 23 T N -1.698 112.836 114.554 -0.034 0.000 2.737 23 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 23 T C 1.934 176.574 174.700 -0.100 0.000 1.038 23 T CA 1.516 63.576 62.100 -0.066 0.000 1.144 23 T CB -0.269 68.546 68.868 -0.088 0.000 0.866 23 T HN 0.133 nan 8.240 nan 0.000 0.434 24 V N 1.398 121.215 119.914 -0.163 0.000 2.324 24 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 24 V C 2.587 178.644 176.094 -0.061 0.000 1.060 24 V CA 1.430 63.646 62.300 -0.141 0.000 1.042 24 V CB -0.850 30.910 31.823 -0.105 0.000 0.650 24 V HN 0.301 nan 8.190 nan 0.000 0.450 25 V N -0.411 119.486 119.914 -0.027 0.000 2.221 25 V HA -0.233 3.887 4.120 -0.000 0.000 0.242 25 V C 2.349 178.445 176.094 0.002 0.000 1.041 25 V CA 2.191 64.487 62.300 -0.005 0.000 0.995 25 V CB -0.658 31.168 31.823 0.006 0.000 0.635 25 V HN 0.523 nan 8.190 nan 0.000 0.448 26 L N 1.313 122.537 121.223 0.002 0.000 2.081 26 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 26 L C 2.239 179.122 176.870 0.022 0.000 1.080 26 L CA 2.539 57.386 54.840 0.012 0.000 0.754 26 L CB -1.226 40.838 42.059 0.008 0.000 0.893 26 L HN 0.313 nan 8.230 nan 0.000 0.433 27 G N -1.329 107.475 108.800 0.006 0.000 2.422 27 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 27 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 27 G C 1.583 176.516 174.900 0.056 0.000 1.146 27 G CA 0.721 45.832 45.100 0.018 0.000 0.769 27 G HN 0.649 nan 8.290 nan 0.000 0.547 28 A N 0.120 122.957 122.820 0.028 0.000 1.898 28 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 28 A C 2.590 180.253 177.584 0.131 0.000 1.181 28 A CA 1.600 53.674 52.037 0.063 0.000 0.620 28 A CB -0.613 18.394 19.000 0.011 0.000 0.819 28 A HN 0.220 nan 8.150 nan 0.000 0.442 29 V N 0.412 120.376 119.914 0.082 0.000 2.231 29 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 29 V C 2.628 178.775 176.094 0.089 0.000 1.054 29 V CA 2.325 64.669 62.300 0.074 0.000 1.015 29 V CB -0.872 30.980 31.823 0.047 0.000 0.638 29 V HN 0.605 nan 8.190 nan 0.000 0.444 30 L N -1.203 120.073 121.223 0.090 0.000 2.012 30 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 30 L C 2.407 179.344 176.870 0.111 0.000 1.073 30 L CA 2.115 57.005 54.840 0.083 0.000 0.748 30 L CB -0.832 41.273 42.059 0.077 0.000 0.891 30 L HN 0.373 nan 8.230 nan 0.000 0.431 31 F N 1.018 120.984 119.950 0.026 0.000 2.091 31 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 31 F C 2.515 178.366 175.800 0.085 0.000 1.103 31 F CA 2.114 60.140 58.000 0.042 0.000 1.228 31 F CB -0.234 38.763 39.000 -0.004 0.000 0.984 31 F HN 0.132 nan 8.300 nan 0.000 0.477 32 E N 0.482 120.766 120.200 0.140 0.000 2.002 32 E HA -0.348 4.002 4.350 -0.000 0.000 0.205 32 E C 2.518 179.104 176.600 -0.025 0.000 1.020 32 E CA 1.536 57.972 56.400 0.061 0.000 0.856 32 E CB -0.545 29.229 29.700 0.122 0.000 0.788 32 E HN 0.390 nan 8.360 nan 0.000 0.477 33 R N 0.005 120.509 120.500 0.008 0.000 2.227 33 R HA -0.309 4.031 4.340 -0.000 0.000 0.259 33 R C 2.050 178.325 176.300 -0.042 0.000 1.139 33 R CA 2.182 58.279 56.100 -0.006 0.000 0.969 33 R CB -0.472 29.832 30.300 0.007 0.000 0.903 33 R HN 0.310 nan 8.270 nan 0.000 0.452 34 A N -0.377 122.396 122.820 -0.078 0.000 1.903 34 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 34 A C 1.933 179.420 177.584 -0.161 0.000 1.185 34 A CA 0.773 52.749 52.037 -0.102 0.000 0.628 34 A CB -0.617 18.333 19.000 -0.082 0.000 0.830 34 A HN 0.522 nan 8.150 nan 0.000 0.446 35 F N 1.299 120.969 119.950 -0.467 0.000 2.171 35 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 35 F C 1.779 177.433 175.800 -0.244 0.000 1.090 35 F CA 1.923 59.624 58.000 -0.497 0.000 1.293 35 F CB -0.041 38.378 39.000 -0.968 0.000 1.013 35 F HN 0.224 nan 8.300 nan 0.000 0.486 36 D N 0.086 120.419 120.400 -0.112 0.000 2.075 36 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 36 D C 2.224 178.424 176.300 -0.167 0.000 0.985 36 D CA 1.496 55.427 54.000 -0.116 0.000 0.834 36 D CB -0.720 40.077 40.800 -0.005 0.000 0.987 36 D HN 0.396 nan 8.370 nan 0.000 0.452 37 Q N 0.163 119.898 119.800 -0.108 0.000 2.082 37 Q HA -0.198 4.142 4.340 -0.000 0.000 0.211 37 Q C 2.224 178.158 176.000 -0.110 0.000 1.002 37 Q CA 1.871 57.624 55.803 -0.083 0.000 0.868 37 Q CB -0.521 28.181 28.738 -0.060 0.000 0.931 37 Q HN 0.321 nan 8.270 nan 0.000 0.414 38 G N 0.140 108.843 108.800 -0.162 0.000 2.446 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 38 G C 1.456 176.240 174.900 -0.193 0.000 1.168 38 G CA 1.039 46.038 45.100 -0.167 0.000 0.771 38 G HN 0.470 nan 8.290 nan 0.000 0.551 39 A N 1.057 123.676 122.820 -0.335 0.000 1.902 39 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 39 A C 2.104 179.632 177.584 -0.094 0.000 1.181 39 A CA 2.072 53.928 52.037 -0.303 0.000 0.623 39 A CB -0.429 18.237 19.000 -0.557 0.000 0.818 39 A HN 0.316 nan 8.150 nan 0.000 0.443 40 D N 0.243 120.599 120.400 -0.073 0.000 2.097 40 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 40 D C 2.290 178.650 176.300 0.100 0.000 0.989 40 D CA 1.533 55.560 54.000 0.045 0.000 0.827 40 D CB -0.512 40.301 40.800 0.023 0.000 0.966 40 D HN 0.423 nan 8.370 nan 0.000 0.456 41 A N 1.267 124.107 122.820 0.033 0.000 1.892 41 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 41 A C 2.415 180.040 177.584 0.069 0.000 1.188 41 A CA 1.183 53.245 52.037 0.041 0.000 0.631 41 A CB -0.828 18.165 19.000 -0.013 0.000 0.822 41 A HN 0.197 nan 8.150 nan 0.000 0.447 42 I N -2.205 118.390 120.570 0.042 0.000 2.142 42 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 42 I C 2.382 178.587 176.117 0.146 0.000 1.078 42 I CA 1.708 63.048 61.300 0.068 0.000 1.343 42 I CB -0.458 37.559 38.000 0.029 0.000 1.046 42 I HN 0.415 nan 8.210 nan 0.000 0.405 43 F N 2.074 122.031 119.950 0.013 0.000 2.069 43 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 43 F C 2.525 178.358 175.800 0.054 0.000 1.113 43 F CA 1.839 59.853 58.000 0.024 0.000 1.214 43 F CB -0.357 38.642 39.000 -0.001 0.000 0.978 43 F HN 0.061 nan 8.300 nan 0.000 0.474 44 E N -1.050 119.203 120.200 0.089 0.000 2.038 44 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 44 E C 2.317 178.940 176.600 0.038 0.000 1.000 44 E CA 1.441 57.863 56.400 0.037 0.000 0.803 44 E CB -0.901 28.901 29.700 0.170 0.000 0.750 44 E HN 0.581 nan 8.360 nan 0.000 0.448 45 H N 1.447 120.513 119.070 -0.007 0.000 2.353 45 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 45 H C 2.108 177.402 175.328 -0.057 0.000 1.103 45 H CA 1.301 57.336 56.048 -0.023 0.000 1.293 45 H CB -0.148 29.602 29.762 -0.020 0.000 1.372 45 H HN 0.124 nan 8.280 nan 0.000 0.501 46 L N 0.605 121.798 121.223 -0.050 0.000 2.450 46 L HA -0.119 4.221 4.340 -0.000 0.000 0.224 46 L C 0.424 177.157 176.870 -0.228 0.000 1.149 46 L CA 0.735 55.492 54.840 -0.137 0.000 0.816 46 L CB -0.132 41.868 42.059 -0.099 0.000 0.932 46 L HN 0.281 nan 8.230 nan 0.000 0.449 47 N N -0.195 118.358 118.700 -0.244 0.000 2.679 47 N HA 0.104 4.843 4.740 -0.000 0.000 0.302 47 N C -0.589 174.910 175.510 -0.017 0.000 1.941 47 N CA -0.145 52.787 53.050 -0.197 0.000 0.875 47 N CB 0.734 39.014 38.487 -0.347 0.000 1.278 47 N HN 0.067 nan 8.380 nan 0.000 0.490 48 E N 0.073 120.247 120.200 -0.042 0.000 2.414 48 E HA 0.085 4.435 4.350 -0.000 0.000 0.263 48 E C 1.255 177.921 176.600 0.111 0.000 1.000 48 E CA 0.470 56.871 56.400 0.001 0.000 0.914 48 E CB 0.604 30.203 29.700 -0.168 0.000 0.948 48 E HN 0.622 nan 8.360 nan 0.000 0.444 49 G N 3.705 112.712 108.800 0.345 0.000 2.186 49 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.266 49 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.266 49 G C 1.010 176.030 174.900 0.200 0.000 0.982 49 G CA 1.173 46.452 45.100 0.297 0.000 0.670 49 G HN 0.524 nan 8.290 nan 0.000 0.533 50 K N -0.822 119.659 120.400 0.136 0.000 2.308 50 K HA 0.367 4.687 4.320 -0.000 0.000 0.197 50 K C 1.353 177.907 176.600 -0.076 0.000 1.049 50 K CA -0.008 56.278 56.287 -0.001 0.000 0.991 50 K CB 0.182 32.661 32.500 -0.034 0.000 0.836 50 K HN 0.402 nan 8.250 nan 0.000 0.500 51 L N 0.720 121.771 121.223 -0.287 0.000 2.439 51 L HA 0.044 4.384 4.340 -0.000 0.000 0.261 51 L C 1.314 178.088 176.870 -0.161 0.000 1.153 51 L CA -0.423 54.239 54.840 -0.296 0.000 0.808 51 L CB 0.398 42.126 42.059 -0.551 0.000 1.126 51 L HN 0.326 nan 8.230 nan 0.000 0.460 52 W N 2.173 123.378 121.300 -0.159 0.000 2.388 52 W HA -0.171 4.489 4.660 -0.000 0.000 0.294 52 W C 2.024 178.501 176.519 -0.071 0.000 1.212 52 W CA 1.267 58.558 57.345 -0.089 0.000 1.271 52 W CB 0.117 29.539 29.460 -0.064 0.000 1.126 52 W HN 0.762 nan 8.180 nan 0.000 0.535 53 K N 0.010 120.393 120.400 -0.028 0.000 2.127 53 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 53 K C 1.671 178.243 176.600 -0.045 0.000 1.047 53 K CA 2.286 58.555 56.287 -0.029 0.000 0.927 53 K CB -0.626 31.896 32.500 0.036 0.000 0.716 53 K HN 0.368 nan 8.250 nan 0.000 0.450 54 H N 0.361 119.330 119.070 -0.169 0.000 2.266 54 H HA -0.034 4.522 4.556 -0.000 0.000 0.309 54 H C 2.341 177.404 175.328 -0.441 0.000 1.054 54 H CA 1.211 57.142 56.048 -0.195 0.000 1.328 54 H CB -0.299 29.397 29.762 -0.110 0.000 1.407 54 H HN 0.287 nan 8.280 nan 0.000 0.508 55 I N 0.803 121.191 120.570 -0.303 0.000 2.800 55 I HA -0.218 3.952 4.170 -0.000 0.000 0.266 55 I C 2.219 177.854 176.117 -0.803 0.000 1.249 55 I CA 1.275 62.273 61.300 -0.502 0.000 1.458 55 I CB -0.331 37.560 38.000 -0.181 0.000 1.093 55 I HN 0.168 nan 8.210 nan 0.000 0.466 56 K N 2.151 121.951 120.400 -1.001 0.000 2.077 56 K HA -0.321 3.999 4.320 -0.000 0.000 0.213 56 K C 2.203 178.503 176.600 -0.500 0.000 1.051 56 K CA 2.642 58.274 56.287 -1.091 0.000 0.929 56 K CB -0.501 31.480 32.500 -0.866 0.000 0.715 56 K HN 0.798 nan 8.250 nan 0.000 0.451 57 H N -0.140 118.790 119.070 -0.232 0.000 2.460 57 H HA -0.069 4.487 4.556 -0.000 0.000 0.297 57 H C 1.272 176.474 175.328 -0.210 0.000 1.103 57 H CA 1.699 57.651 56.048 -0.159 0.000 1.292 57 H CB -0.407 29.277 29.762 -0.130 0.000 1.376 57 H HN 0.265 nan 8.280 nan 0.000 0.531 58 K N -0.218 120.079 120.400 -0.171 0.000 2.362 58 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 58 K C 0.243 176.356 176.600 -0.812 0.000 1.046 58 K CA 1.317 57.294 56.287 -0.517 0.000 0.952 58 K CB 0.077 32.007 32.500 -0.951 0.000 0.753 58 K HN 0.523 nan 8.250 nan 0.000 0.466 59 Y N 0.226 120.512 120.300 -0.024 0.000 2.610 59 Y HA 0.135 4.685 4.550 -0.000 0.000 0.254 59 Y C -0.242 175.697 175.900 0.064 0.000 1.110 59 Y CA -0.948 57.176 58.100 0.041 0.000 1.238 59 Y CB 0.170 38.689 38.460 0.099 0.000 1.322 59 Y HN -0.017 nan 8.280 nan 0.000 0.547 60 E N 1.856 122.147 120.200 0.152 0.000 2.146 60 E HA 0.733 5.083 4.350 -0.000 0.000 0.282 60 E C -0.448 176.198 176.600 0.078 0.000 0.989 60 E CA -0.804 55.674 56.400 0.130 0.000 0.799 60 E CB 1.608 31.376 29.700 0.114 0.000 1.088 60 E HN 0.156 nan 8.360 nan 0.000 0.397 61 A N 2.829 125.694 122.820 0.075 0.000 1.042 61 A HA 0.110 4.430 4.320 -0.000 0.000 0.198 61 A C 0.291 177.904 177.584 0.048 0.000 0.907 61 A CA -0.157 51.909 52.037 0.049 0.000 0.561 61 A CB -0.496 18.521 19.000 0.029 0.000 0.427 61 A HN 0.794 nan 8.150 nan 0.000 0.322 62 S N 0.276 116.002 115.700 0.043 0.000 2.489 62 S HA 0.529 4.999 4.470 -0.000 0.000 0.228 62 S C 0.789 175.406 174.600 0.029 0.000 0.995 62 S CA 2.083 60.307 58.200 0.039 0.000 0.934 62 S CB 0.018 63.239 63.200 0.036 0.000 0.771 62 S HN 2.499 nan 8.310 nan 0.000 0.522 63 E N 0.000 120.214 120.200 0.023 0.000 2.725 63 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 63 E CA 0.000 nan 56.400 nan 0.000 0.976 63 E CB 0.000 nan 29.700 nan 0.000 0.812 63 E HN 0.000 nan 8.360 nan 0.000 0.440