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 2wb1_1_N DATA FIRST_RESID 1 DATA SEQUENCE MMIPIRCFTc GSLIADKWQP FITRVNAGEN PGKVLDDLGV KRYCcRRMLL DATA SEQUENCE SHIDIISEVI HYTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 M N -0.094 119.499 119.600 -0.012 0.000 7.319 2 M HA -0.134 4.349 4.480 0.005 0.000 0.156 2 M C -0.709 175.550 176.300 -0.068 0.000 0.480 2 M CA 0.530 55.791 55.300 -0.065 0.000 1.311 2 M CB -1.070 31.491 32.600 -0.065 0.000 0.421 2 M HN 0.447 nan 8.290 nan 0.000 0.210 3 I N 1.012 121.312 120.570 -0.450 0.000 2.519 3 I HA 0.519 4.692 4.170 0.005 0.000 0.287 3 I C -1.774 174.133 176.117 -0.351 0.000 1.047 3 I CA -1.503 59.333 61.300 -0.773 0.000 1.381 3 I CB -0.107 37.340 38.000 -0.922 0.000 1.417 3 I HN 0.318 nan 8.210 nan 0.000 0.540 4 P HA 0.287 nan 4.420 nan 0.000 0.281 4 P C -0.207 176.928 177.300 -0.274 0.000 1.286 4 P CA -0.318 62.649 63.100 -0.221 0.000 0.772 4 P CB 0.897 32.457 31.700 -0.234 0.000 0.862 5 I N 3.356 123.819 120.570 -0.177 0.000 2.710 5 I HA 0.070 4.243 4.170 0.005 0.000 0.286 5 I C 0.287 176.304 176.117 -0.167 0.000 1.181 5 I CA 0.023 61.234 61.300 -0.149 0.000 1.430 5 I CB -0.008 37.940 38.000 -0.086 0.000 1.367 5 I HN 0.462 nan 8.210 nan 0.000 0.577 6 R N 4.244 124.646 120.500 -0.164 0.000 1.282 6 R HA -0.170 4.173 4.340 0.005 0.000 0.415 6 R C -0.630 175.516 176.300 -0.258 0.000 1.333 6 R CA 0.330 56.336 56.100 -0.156 0.000 1.160 6 R CB -1.348 28.897 30.300 -0.092 0.000 3.395 6 R HN 0.912 nan 8.270 nan 0.000 0.494 7 C N 5.085 124.240 119.300 -0.243 0.000 2.634 7 C HA 0.120 4.583 4.460 0.005 0.000 0.418 7 C C 2.050 176.917 174.990 -0.204 0.000 1.373 7 C CA -0.186 58.648 59.018 -0.307 0.000 1.756 7 C CB -0.668 26.957 27.740 -0.192 0.000 2.589 7 C HN 0.647 nan 8.230 nan 0.000 0.602 8 F N 2.962 122.875 119.950 -0.061 0.000 2.065 8 F HA -0.169 4.363 4.527 0.008 0.000 0.298 8 F C 2.445 178.212 175.800 -0.055 0.000 1.112 8 F CA 2.030 59.999 58.000 -0.052 0.000 1.212 8 F CB -0.875 38.096 39.000 -0.048 0.000 0.975 8 F HN 0.669 nan 8.300 nan 0.000 0.476 9 T N 0.414 115.043 114.554 0.125 0.000 2.520 9 T HA -0.268 4.085 4.350 0.005 0.000 0.258 9 T C 2.121 176.816 174.700 -0.008 0.000 1.125 9 T CA 1.846 63.962 62.100 0.026 0.000 1.206 9 T CB -0.974 67.870 68.868 -0.040 0.000 0.864 9 T HN 0.563 nan 8.240 nan 0.000 0.400 10 c N 0.816 119.391 118.600 -0.042 0.000 2.489 10 c HA 0.530 5.103 4.570 0.005 0.000 0.279 10 c C 2.441 176.512 174.090 -0.031 0.000 1.266 10 c CA 0.366 56.669 56.329 -0.043 0.000 1.707 10 c CB -1.273 41.201 42.510 -0.060 0.000 2.059 10 c HN 0.903 nan 8.230 nan 0.000 0.481 11 G N 0.496 109.271 108.800 -0.042 0.000 2.229 11 G HA2 -0.072 3.891 3.960 0.005 0.000 0.189 11 G HA3 -0.072 3.891 3.960 0.005 0.000 0.189 11 G C 0.213 175.083 174.900 -0.050 0.000 1.000 11 G CA 0.413 45.491 45.100 -0.036 0.000 0.663 11 G HN 1.231 nan 8.290 nan 0.000 0.493 12 S N 0.180 115.844 115.700 -0.060 0.000 2.600 12 S HA 0.665 5.138 4.470 0.005 0.000 0.265 12 S C 0.323 174.877 174.600 -0.077 0.000 1.325 12 S CA -0.421 57.743 58.200 -0.059 0.000 1.002 12 S CB 1.550 64.717 63.200 -0.055 0.000 0.921 12 S HN 0.654 nan 8.310 nan 0.000 0.554 13 L N 2.126 123.311 121.223 -0.063 0.000 2.361 13 L HA 0.249 4.592 4.340 0.005 0.000 0.278 13 L C 0.879 177.700 176.870 -0.081 0.000 1.113 13 L CA 0.126 54.924 54.840 -0.069 0.000 0.849 13 L CB 0.466 42.498 42.059 -0.046 0.000 1.155 13 L HN 0.731 nan 8.230 nan 0.000 0.452 14 I N 2.057 122.559 120.570 -0.113 0.000 3.718 14 I HA 0.088 4.261 4.170 0.005 0.000 0.297 14 I C 2.135 178.191 176.117 -0.102 0.000 1.220 14 I CA 0.861 62.081 61.300 -0.133 0.000 1.381 14 I CB -0.774 37.099 38.000 -0.213 0.000 1.238 14 I HN 0.703 nan 8.210 nan 0.000 0.448 15 A N 1.518 124.276 122.820 -0.103 0.000 1.933 15 A HA -0.224 4.099 4.320 0.005 0.000 0.218 15 A C 1.817 179.413 177.584 0.020 0.000 1.175 15 A CA 2.039 54.035 52.037 -0.068 0.000 0.628 15 A CB -0.755 18.198 19.000 -0.079 0.000 0.814 15 A HN 0.581 nan 8.150 nan 0.000 0.444 16 D N -0.659 119.747 120.400 0.010 0.000 2.378 16 D HA -0.090 4.553 4.640 0.005 0.000 0.227 16 D C 1.045 177.375 176.300 0.051 0.000 1.012 16 D CA 0.900 54.920 54.000 0.033 0.000 0.905 16 D CB -0.179 40.630 40.800 0.014 0.000 0.895 16 D HN 0.470 nan 8.370 nan 0.000 0.532 17 K N -1.205 119.230 120.400 0.058 0.000 2.438 17 K HA 0.110 4.433 4.320 0.005 0.000 0.205 17 K C 0.673 177.359 176.600 0.142 0.000 1.033 17 K CA -0.549 55.779 56.287 0.069 0.000 1.089 17 K CB 0.251 32.766 32.500 0.024 0.000 0.857 17 K HN 0.052 nan 8.250 nan 0.000 0.522 18 W N 2.089 123.380 121.300 -0.014 0.000 2.444 18 W HA -0.096 4.566 4.660 0.003 0.000 0.308 18 W C 1.738 178.327 176.519 0.117 0.000 1.183 18 W CA 1.211 58.578 57.345 0.038 0.000 1.340 18 W CB 0.120 29.563 29.460 -0.029 0.000 1.138 18 W HN -0.023 nan 8.180 nan 0.000 0.510 19 Q N 0.431 120.222 119.800 -0.014 0.000 2.028 19 Q HA -0.239 4.104 4.340 0.005 0.000 0.213 19 Q C -0.026 175.857 176.000 -0.195 0.000 1.017 19 Q CA 2.834 58.521 55.803 -0.193 0.000 0.875 19 Q CB -2.652 26.063 28.738 -0.038 0.000 0.962 19 Q HN 0.308 nan 8.270 nan 0.000 0.413 20 P HA -0.118 nan 4.420 nan 0.000 0.229 20 P C 1.295 178.580 177.300 -0.024 0.000 1.160 20 P CA 0.775 63.849 63.100 -0.043 0.000 0.777 20 P CB -0.216 31.489 31.700 0.008 0.000 0.814 21 F N 2.904 122.764 119.950 -0.149 0.000 1.992 21 F HA -0.149 4.378 4.527 -0.000 0.000 0.292 21 F C 2.142 177.839 175.800 -0.172 0.000 1.192 21 F CA 1.476 59.407 58.000 -0.114 0.000 1.157 21 F CB -1.189 37.788 39.000 -0.038 0.000 0.981 21 F HN -0.284 nan 8.300 nan 0.000 0.483 22 I N -0.247 120.138 120.570 -0.309 0.000 2.381 22 I HA -0.263 3.910 4.170 0.005 0.000 0.255 22 I C 1.849 177.762 176.117 -0.340 0.000 1.140 22 I CA 2.121 63.189 61.300 -0.386 0.000 1.404 22 I CB -2.116 35.645 38.000 -0.398 0.000 1.075 22 I HN 0.230 nan 8.210 nan 0.000 0.433 23 T N 0.105 114.472 114.554 -0.311 0.000 2.904 23 T HA 0.001 4.354 4.350 0.005 0.000 0.267 23 T C 1.948 176.537 174.700 -0.185 0.000 1.059 23 T CA 1.236 63.205 62.100 -0.219 0.000 1.137 23 T CB -0.244 68.515 68.868 -0.182 0.000 0.879 23 T HN 0.404 nan 8.240 nan 0.000 0.467 24 R N 0.399 120.772 120.500 -0.211 0.000 2.200 24 R HA 0.128 4.471 4.340 0.005 0.000 0.208 24 R C 2.221 178.392 176.300 -0.216 0.000 1.033 24 R CA 0.344 56.336 56.100 -0.180 0.000 1.000 24 R CB -0.117 30.094 30.300 -0.148 0.000 0.906 24 R HN 0.255 nan 8.270 nan 0.000 0.462 25 V N 1.001 120.722 119.914 -0.322 0.000 2.535 25 V HA -0.097 4.026 4.120 0.005 0.000 0.246 25 V C 0.847 176.832 176.094 -0.182 0.000 1.045 25 V CA 1.061 63.182 62.300 -0.298 0.000 1.058 25 V CB -0.282 31.268 31.823 -0.454 0.000 0.689 25 V HN 0.257 nan 8.190 nan 0.000 0.461 26 N N 0.807 119.404 118.700 -0.171 0.000 2.683 26 N HA 0.315 5.058 4.740 0.005 0.000 0.256 26 N C 0.647 176.102 175.510 -0.092 0.000 1.270 26 N CA 0.842 53.826 53.050 -0.110 0.000 0.954 26 N CB 0.855 39.280 38.487 -0.103 0.000 1.289 26 N HN 0.559 nan 8.380 nan 0.000 0.508 27 A N -1.514 121.252 122.820 -0.090 0.000 1.996 27 A HA 0.513 4.836 4.320 0.005 0.000 0.185 27 A C 1.159 178.708 177.584 -0.057 0.000 1.803 27 A CA 0.552 52.547 52.037 -0.070 0.000 1.335 27 A CB 0.348 19.302 19.000 -0.077 0.000 1.486 27 A HN 0.250 nan 8.150 nan 0.000 0.408 28 G N -0.361 108.401 108.800 -0.063 0.000 2.240 28 G HA2 -0.006 3.957 3.960 0.005 0.000 0.181 28 G HA3 -0.006 3.957 3.960 0.005 0.000 0.181 28 G C -0.304 174.568 174.900 -0.048 0.000 1.028 28 G CA 0.291 45.362 45.100 -0.048 0.000 0.760 28 G HN 0.551 nan 8.290 nan 0.000 0.508 29 E N 0.350 120.511 120.200 -0.065 0.000 2.221 29 E HA 0.389 4.742 4.350 0.005 0.000 0.268 29 E C -0.365 176.196 176.600 -0.065 0.000 0.933 29 E CA -0.972 55.393 56.400 -0.058 0.000 0.809 29 E CB 0.877 30.540 29.700 -0.063 0.000 1.190 29 E HN 0.069 nan 8.360 nan 0.000 0.406 30 N N 3.057 121.734 118.700 -0.038 0.000 2.447 30 N HA -0.001 4.742 4.740 0.005 0.000 0.263 30 N C -1.733 173.760 175.510 -0.028 0.000 1.226 30 N CA -0.877 52.161 53.050 -0.021 0.000 0.906 30 N CB 1.019 39.508 38.487 0.003 0.000 1.060 30 N HN 0.341 nan 8.380 nan 0.000 0.468 31 P HA 0.012 nan 4.420 nan 0.000 0.237 31 P C 0.987 178.398 177.300 0.184 0.000 1.178 31 P CA 0.510 63.617 63.100 0.011 0.000 0.766 31 P CB 0.184 31.913 31.700 0.049 0.000 0.876 32 G N 0.731 109.598 108.800 0.113 0.000 2.396 32 G HA2 -0.135 3.828 3.960 0.005 0.000 0.214 32 G HA3 -0.135 3.828 3.960 0.005 0.000 0.214 32 G C 1.705 176.659 174.900 0.091 0.000 1.166 32 G CA 0.291 45.456 45.100 0.108 0.000 0.793 32 G HN 0.203 nan 8.290 nan 0.000 0.533 33 K N 0.140 120.577 120.400 0.062 0.000 2.062 33 K HA 0.017 4.340 4.320 0.005 0.000 0.205 33 K C 2.621 179.259 176.600 0.063 0.000 1.051 33 K CA 0.851 57.167 56.287 0.048 0.000 0.941 33 K CB -0.351 32.163 32.500 0.024 0.000 0.719 33 K HN 0.164 nan 8.250 nan 0.000 0.440 34 V N 2.304 122.259 119.914 0.068 0.000 2.277 34 V HA -0.307 3.815 4.120 0.005 0.000 0.253 34 V C 2.263 178.445 176.094 0.148 0.000 1.067 34 V CA 1.867 64.221 62.300 0.090 0.000 1.047 34 V CB -0.535 31.325 31.823 0.063 0.000 0.649 34 V HN 0.289 nan 8.190 nan 0.000 0.447 35 L N -0.677 120.660 121.223 0.191 0.000 2.156 35 L HA -0.117 4.226 4.340 0.005 0.000 0.208 35 L C 2.353 179.273 176.870 0.082 0.000 1.095 35 L CA 1.235 56.162 54.840 0.145 0.000 0.770 35 L CB -0.716 41.422 42.059 0.132 0.000 0.914 35 L HN 0.321 nan 8.230 nan 0.000 0.439 36 D N 0.215 120.659 120.400 0.073 0.000 2.104 36 D HA -0.238 4.404 4.640 0.005 0.000 0.194 36 D C 1.692 178.017 176.300 0.041 0.000 0.994 36 D CA 1.674 55.704 54.000 0.049 0.000 0.830 36 D CB -0.018 40.807 40.800 0.042 0.000 0.959 36 D HN 0.303 nan 8.370 nan 0.000 0.452 37 D N -0.635 119.791 120.400 0.044 0.000 2.234 37 D HA 0.004 4.647 4.640 0.005 0.000 0.205 37 D C 0.730 177.050 176.300 0.035 0.000 0.962 37 D CA 0.191 54.211 54.000 0.033 0.000 0.855 37 D CB 0.249 41.066 40.800 0.028 0.000 0.951 37 D HN 0.063 nan 8.370 nan 0.000 0.500 38 L N -0.471 120.782 121.223 0.049 0.000 2.466 38 L HA 0.338 4.681 4.340 0.005 0.000 0.257 38 L C 1.611 178.499 176.870 0.028 0.000 1.189 38 L CA -0.200 54.666 54.840 0.043 0.000 0.813 38 L CB 0.897 42.995 42.059 0.066 0.000 1.118 38 L HN -0.015 nan 8.230 nan 0.000 0.471 39 G N 1.169 109.979 108.800 0.017 0.000 3.352 39 G HA2 0.197 4.160 3.960 0.005 0.000 0.236 39 G HA3 0.197 4.160 3.960 0.005 0.000 0.236 39 G C -0.093 174.806 174.900 -0.000 0.000 1.324 39 G CA -0.225 44.880 45.100 0.008 0.000 1.404 39 G HN 0.222 nan 8.290 nan 0.000 0.542 40 V N 1.473 121.389 119.914 0.003 0.000 2.368 40 V HA 0.179 4.302 4.120 0.005 0.000 0.266 40 V C 0.790 176.886 176.094 0.003 0.000 1.045 40 V CA -0.693 61.602 62.300 -0.009 0.000 0.899 40 V CB 1.125 32.937 31.823 -0.018 0.000 1.006 40 V HN 0.255 nan 8.190 nan 0.000 0.470 41 K N 4.107 124.505 120.400 -0.004 0.000 2.051 41 K HA 0.226 4.549 4.320 0.005 0.000 0.212 41 K C 0.649 177.266 176.600 0.028 0.000 1.032 41 K CA 0.457 56.750 56.287 0.009 0.000 0.982 41 K CB 0.089 32.588 32.500 -0.001 0.000 1.002 41 K HN 0.431 nan 8.250 nan 0.000 0.452 42 R N 1.075 121.586 120.500 0.018 0.000 2.500 42 R HA 0.082 4.425 4.340 0.005 0.000 0.275 42 R C 1.111 177.433 176.300 0.036 0.000 1.051 42 R CA -0.165 55.969 56.100 0.056 0.000 1.088 42 R CB 0.259 30.572 30.300 0.021 0.000 1.063 42 R HN 0.456 nan 8.270 nan 0.000 0.511 43 Y N 0.057 120.356 120.300 -0.001 0.000 2.736 43 Y HA -0.187 4.365 4.550 0.003 0.000 0.298 43 Y C 1.338 177.238 175.900 0.000 0.000 1.156 43 Y CA 0.208 58.309 58.100 0.001 0.000 1.384 43 Y CB -0.756 37.709 38.460 0.009 0.000 0.976 43 Y HN 0.569 nan 8.280 nan 0.000 0.556 44 C N -1.818 117.204 119.300 -0.464 0.000 2.602 44 C HA 0.011 4.474 4.460 0.005 0.000 0.282 44 C C 2.375 177.255 174.990 -0.184 0.000 1.313 44 C CA 0.370 59.157 59.018 -0.385 0.000 1.699 44 C CB -1.061 26.464 27.740 -0.358 0.000 2.124 44 C HN 0.653 nan 8.230 nan 0.000 0.509 45 c N 1.011 119.526 118.600 -0.142 0.000 2.539 45 c HA 0.150 4.723 4.570 0.005 0.000 0.271 45 c C 2.763 176.787 174.090 -0.110 0.000 1.412 45 c CA 0.591 56.847 56.329 -0.121 0.000 1.729 45 c CB -2.205 40.246 42.510 -0.099 0.000 1.739 45 c HN 0.746 nan 8.230 nan 0.000 0.570 46 R N 1.678 122.130 120.500 -0.080 0.000 2.055 46 R HA 0.013 4.356 4.340 0.005 0.000 0.221 46 R C 2.586 178.843 176.300 -0.070 0.000 1.154 46 R CA 0.473 56.539 56.100 -0.058 0.000 0.975 46 R CB -0.470 29.843 30.300 0.022 0.000 0.869 46 R HN 0.390 nan 8.270 nan 0.000 0.437 47 R N 0.538 121.021 120.500 -0.029 0.000 2.174 47 R HA -0.221 4.122 4.340 0.005 0.000 0.253 47 R C 1.868 178.145 176.300 -0.037 0.000 1.165 47 R CA 1.942 58.039 56.100 -0.005 0.000 0.984 47 R CB -0.294 30.014 30.300 0.015 0.000 0.873 47 R HN 0.296 nan 8.270 nan 0.000 0.456 48 M N 0.490 120.034 119.600 -0.093 0.000 2.113 48 M HA -0.252 4.231 4.480 0.005 0.000 0.255 48 M C 2.302 178.524 176.300 -0.130 0.000 1.073 48 M CA 1.871 57.086 55.300 -0.141 0.000 1.091 48 M CB -0.794 31.672 32.600 -0.223 0.000 1.309 48 M HN 0.274 nan 8.290 nan 0.000 0.407 49 L N -1.469 119.634 121.223 -0.200 0.000 2.145 49 L HA -0.067 4.276 4.340 0.005 0.000 0.201 49 L C 2.350 179.168 176.870 -0.086 0.000 1.075 49 L CA 0.184 54.883 54.840 -0.236 0.000 0.773 49 L CB -0.696 40.989 42.059 -0.623 0.000 0.936 49 L HN 0.176 nan 8.230 nan 0.000 0.451 50 L N 0.223 121.376 121.223 -0.117 0.000 2.171 50 L HA -0.277 4.066 4.340 0.005 0.000 0.216 50 L C 2.104 179.072 176.870 0.162 0.000 1.084 50 L CA 1.832 56.743 54.840 0.118 0.000 0.771 50 L CB -0.522 41.594 42.059 0.096 0.000 0.890 50 L HN 0.467 nan 8.230 nan 0.000 0.437 51 S N -3.813 111.956 115.700 0.115 0.000 2.629 51 S HA 0.082 4.555 4.470 0.005 0.000 0.236 51 S C 0.550 175.221 174.600 0.119 0.000 1.010 51 S CA -0.630 57.635 58.200 0.109 0.000 0.981 51 S CB -0.248 63.002 63.200 0.082 0.000 0.919 51 S HN 0.360 nan 8.310 nan 0.000 0.514 52 H N 0.536 119.628 119.070 0.037 0.000 2.603 52 H HA 0.455 5.015 4.556 0.007 0.000 0.370 52 H C 0.290 175.643 175.328 0.041 0.000 1.225 52 H CA 0.306 56.347 56.048 -0.010 0.000 1.410 52 H CB 0.818 30.513 29.762 -0.113 0.000 1.495 52 H HN 0.253 nan 8.280 nan 0.000 0.602 53 I N -0.149 120.004 120.570 -0.694 0.000 4.547 53 I HA -0.040 4.133 4.170 0.005 0.000 0.303 53 I C -0.364 175.548 176.117 -0.341 0.000 1.188 53 I CA 0.124 61.223 61.300 -0.335 0.000 1.320 53 I CB 0.639 38.512 38.000 -0.211 0.000 1.495 53 I HN 0.677 nan 8.210 nan 0.000 0.462 54 D N 1.567 121.567 120.400 -0.666 0.000 3.026 54 D HA -0.148 4.495 4.640 0.005 0.000 0.248 54 D C 0.705 176.940 176.300 -0.109 0.000 1.100 54 D CA 0.488 54.303 54.000 -0.309 0.000 0.855 54 D CB -0.564 40.133 40.800 -0.170 0.000 1.011 54 D HN 0.547 nan 8.370 nan 0.000 0.423 55 I N -1.350 119.152 120.570 -0.112 0.000 3.550 55 I HA 0.104 4.277 4.170 0.005 0.000 0.295 55 I C 1.918 178.024 176.117 -0.018 0.000 1.291 55 I CA -0.052 61.219 61.300 -0.048 0.000 1.298 55 I CB -0.192 37.773 38.000 -0.059 0.000 1.026 55 I HN 0.310 nan 8.210 nan 0.000 0.491 56 I N 1.394 121.958 120.570 -0.010 0.000 3.291 56 I HA -0.168 4.005 4.170 0.005 0.000 0.279 56 I C 2.272 178.418 176.117 0.047 0.000 1.294 56 I CA 0.961 62.267 61.300 0.010 0.000 1.428 56 I CB 0.203 38.206 38.000 0.006 0.000 1.070 56 I HN 0.463 nan 8.210 nan 0.000 0.478 57 S N -1.312 114.437 115.700 0.081 0.000 2.503 57 S HA 0.064 4.537 4.470 0.005 0.000 0.217 57 S C 1.560 176.265 174.600 0.174 0.000 0.999 57 S CA 0.055 58.339 58.200 0.139 0.000 0.914 57 S CB -0.135 63.163 63.200 0.162 0.000 0.782 57 S HN 0.497 nan 8.310 nan 0.000 0.520 58 E N 0.671 120.929 120.200 0.097 0.000 2.385 58 E HA 0.123 4.476 4.350 0.005 0.000 0.194 58 E C 1.026 177.574 176.600 -0.086 0.000 1.013 58 E CA 0.426 56.880 56.400 0.090 0.000 0.866 58 E CB 0.329 30.076 29.700 0.078 0.000 0.832 58 E HN 0.411 nan 8.360 nan 0.000 0.500 59 V N 0.483 120.342 119.914 -0.091 0.000 3.661 59 V HA -0.026 4.097 4.120 0.005 0.000 0.271 59 V C 1.764 177.850 176.094 -0.014 0.000 1.315 59 V CA 0.148 62.403 62.300 -0.074 0.000 1.072 59 V CB 0.331 32.109 31.823 -0.074 0.000 0.830 59 V HN 0.162 nan 8.190 nan 0.000 0.443 60 I N 1.473 121.993 120.570 -0.085 0.000 2.179 60 I HA -0.186 3.987 4.170 0.005 0.000 0.242 60 I C 2.025 178.139 176.117 -0.005 0.000 1.088 60 I CA 1.675 62.974 61.300 -0.002 0.000 1.357 60 I CB -0.344 37.699 38.000 0.071 0.000 1.051 60 I HN 0.567 nan 8.210 nan 0.000 0.409 61 H N -1.158 117.932 119.070 0.033 0.000 3.262 61 H HA 0.072 4.631 4.556 0.005 0.000 0.270 61 H C -0.051 175.006 175.328 -0.452 0.000 1.431 61 H CA 0.265 56.206 56.048 -0.180 0.000 1.237 61 H CB -0.752 28.864 29.762 -0.244 0.000 1.443 61 H HN 0.415 nan 8.280 nan 0.000 0.609 62 Y N 0.135 120.417 120.300 -0.029 0.000 2.965 62 Y HA -0.004 4.548 4.550 0.005 0.000 0.242 62 Y C 1.448 177.342 175.900 -0.009 0.000 1.078 62 Y CA 0.910 58.994 58.100 -0.025 0.000 1.288 62 Y CB 0.500 38.914 38.460 -0.077 0.000 1.459 62 Y HN 0.374 nan 8.280 nan 0.000 0.438 63 T N 0.251 114.886 114.554 0.134 0.000 14.164 63 T HA -0.325 4.028 4.350 0.005 0.000 0.419 63 T C 0.037 174.777 174.700 0.066 0.000 1.441 63 T CA 1.268 63.412 62.100 0.074 0.000 2.332 63 T CB -0.748 68.150 68.868 0.049 0.000 2.758 63 T HN 0.405 nan 8.240 nan 0.000 0.250 64 R N 0.000 120.530 120.500 0.051 0.000 2.786 64 R HA 0.000 4.343 4.340 0.005 0.000 0.208 64 R CA 0.000 56.122 56.100 0.037 0.000 0.921 64 R CB 0.000 30.315 30.300 0.025 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535