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 3ej3_1_E DATA FIRST_RESID 1 DATA SEQUENCE PMISCDMRYG RTDEQKRALS AGLLRVISEA TGEPRENIFF VIREGSGINF DATA SEQUENCE VEHGEHLPDY VP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.380 177.300 0.134 0.000 1.155 1 P CA 0.000 63.145 63.100 0.074 0.000 0.800 1 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2 M N 1.276 120.965 119.600 0.148 0.000 2.326 2 M HA 0.552 5.032 4.480 -0.000 0.000 0.306 2 M C -0.809 175.617 176.300 0.210 0.000 1.054 2 M CA -0.084 55.373 55.300 0.262 0.000 0.922 2 M CB 1.811 34.572 32.600 0.268 0.000 1.632 2 M HN 0.162 nan 8.290 nan 0.000 0.436 3 I N 1.574 122.288 120.570 0.240 0.000 2.474 3 I HA 0.708 4.878 4.170 -0.000 0.000 0.294 3 I C -0.329 175.986 176.117 0.329 0.000 1.005 3 I CA -0.699 60.733 61.300 0.220 0.000 1.113 3 I CB 2.084 40.149 38.000 0.108 0.000 1.289 3 I HN 0.767 nan 8.210 nan 0.000 0.436 4 S N 4.034 119.883 115.700 0.249 0.000 2.536 4 S HA 0.658 5.128 4.470 -0.000 0.000 0.298 4 S C -0.914 173.817 174.600 0.219 0.000 1.083 4 S CA -0.760 57.551 58.200 0.185 0.000 0.995 4 S CB 2.011 65.281 63.200 0.116 0.000 1.058 4 S HN 0.786 nan 8.310 nan 0.000 0.488 5 C N 2.237 121.630 119.300 0.156 0.000 2.383 5 C HA 0.588 5.048 4.460 -0.000 0.000 0.330 5 C C -1.145 173.897 174.990 0.086 0.000 1.168 5 C CA -0.469 58.647 59.018 0.164 0.000 1.374 5 C CB -0.684 27.220 27.740 0.275 0.000 2.014 5 C HN 1.013 nan 8.230 nan 0.000 0.439 6 D N 6.506 126.983 120.400 0.128 0.000 2.249 6 D HA 0.664 5.304 4.640 -0.000 0.000 0.246 6 D C 0.122 176.594 176.300 0.287 0.000 1.114 6 D CA 0.418 54.545 54.000 0.213 0.000 0.854 6 D CB 0.965 41.896 40.800 0.217 0.000 1.132 6 D HN 0.819 nan 8.370 nan 0.000 0.461 7 M N -0.502 119.227 119.600 0.216 0.000 2.773 7 M HA 0.495 4.975 4.480 -0.000 0.000 0.270 7 M C -1.260 174.799 176.300 -0.402 0.000 1.238 7 M CA -1.116 54.044 55.300 -0.234 0.000 0.832 7 M CB 1.828 34.300 32.600 -0.214 0.000 1.672 7 M HN -0.058 nan 8.290 nan 0.000 0.480 8 R N 0.847 120.867 120.500 -0.801 0.000 2.643 8 R HA 0.250 4.590 4.340 -0.000 0.000 0.270 8 R C -0.866 175.357 176.300 -0.128 0.000 1.061 8 R CA -0.178 55.672 56.100 -0.417 0.000 1.107 8 R CB 0.381 30.486 30.300 -0.325 0.000 0.999 8 R HN 0.618 nan 8.270 nan 0.000 0.460 9 Y N 0.155 120.425 120.300 -0.051 0.000 2.607 9 Y HA 0.062 4.612 4.550 -0.000 0.000 0.348 9 Y C 1.465 177.370 175.900 0.008 0.000 1.261 9 Y CA 2.173 60.262 58.100 -0.018 0.000 1.480 9 Y CB 0.749 39.232 38.460 0.038 0.000 1.358 9 Y HN 0.831 nan 8.280 nan 0.000 0.630 10 G N 2.473 111.192 108.800 -0.134 0.000 2.336 10 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.194 10 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.194 10 G C -0.155 174.767 174.900 0.037 0.000 0.999 10 G CA -0.508 44.680 45.100 0.147 0.000 0.669 10 G HN 0.571 nan 8.290 nan 0.000 0.482 11 R N 2.243 122.596 120.500 -0.245 0.000 2.543 11 R HA 0.530 4.870 4.340 -0.000 0.000 0.277 11 R C 1.244 177.465 176.300 -0.131 0.000 1.074 11 R CA 0.710 56.697 56.100 -0.189 0.000 1.076 11 R CB 0.478 30.608 30.300 -0.283 0.000 0.993 11 R HN 0.438 nan 8.270 nan 0.000 0.459 12 T N -1.247 113.277 114.554 -0.049 0.000 2.813 12 T HA 0.045 4.395 4.350 -0.000 0.000 0.297 12 T C 0.551 175.213 174.700 -0.063 0.000 1.036 12 T CA -0.747 61.327 62.100 -0.044 0.000 1.044 12 T CB 0.688 69.552 68.868 -0.007 0.000 0.993 12 T HN 0.427 nan 8.240 nan 0.000 0.535 13 D N 0.456 120.825 120.400 -0.053 0.000 2.149 13 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 13 D C 2.017 178.299 176.300 -0.029 0.000 0.990 13 D CA 1.409 55.382 54.000 -0.046 0.000 0.839 13 D CB -0.144 40.637 40.800 -0.032 0.000 0.948 13 D HN 0.777 nan 8.370 nan 0.000 0.460 14 E N 0.285 120.473 120.200 -0.020 0.000 2.058 14 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 14 E C 2.148 178.741 176.600 -0.012 0.000 0.997 14 E CA 0.884 57.277 56.400 -0.011 0.000 0.801 14 E CB -0.086 29.610 29.700 -0.005 0.000 0.746 14 E HN 0.408 nan 8.360 nan 0.000 0.450 15 Q N 0.438 120.227 119.800 -0.018 0.000 2.124 15 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 15 Q C 2.022 178.009 176.000 -0.021 0.000 0.977 15 Q CA 1.118 56.909 55.803 -0.021 0.000 0.850 15 Q CB 0.041 28.761 28.738 -0.031 0.000 0.901 15 Q HN 0.150 nan 8.270 nan 0.000 0.429 16 K N 0.254 120.637 120.400 -0.029 0.000 2.097 16 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 16 K C 2.060 178.682 176.600 0.036 0.000 1.050 16 K CA 0.828 57.112 56.287 -0.006 0.000 0.938 16 K CB -0.014 32.456 32.500 -0.049 0.000 0.718 16 K HN 0.115 nan 8.250 nan 0.000 0.442 17 R N 0.528 121.035 120.500 0.012 0.000 2.092 17 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 17 R C 2.374 178.680 176.300 0.009 0.000 1.119 17 R CA 1.134 57.244 56.100 0.016 0.000 0.970 17 R CB -0.299 30.003 30.300 0.003 0.000 0.864 17 R HN 0.159 nan 8.270 nan 0.000 0.440 18 A N 1.296 124.116 122.820 -0.000 0.000 1.930 18 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 18 A C 2.069 179.641 177.584 -0.021 0.000 1.175 18 A CA 0.918 52.949 52.037 -0.011 0.000 0.627 18 A CB -0.361 18.632 19.000 -0.012 0.000 0.815 18 A HN 0.216 nan 8.150 nan 0.000 0.443 19 L N 0.800 122.020 121.223 -0.004 0.000 2.027 19 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 19 L C 2.783 179.602 176.870 -0.085 0.000 1.074 19 L CA 2.883 57.713 54.840 -0.017 0.000 0.745 19 L CB -0.753 41.339 42.059 0.054 0.000 0.898 19 L HN 0.495 nan 8.230 nan 0.000 0.433 20 S N -0.396 115.305 115.700 0.002 0.000 2.368 20 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 20 S C 2.165 176.684 174.600 -0.136 0.000 1.029 20 S CA 0.915 59.056 58.200 -0.099 0.000 0.988 20 S CB -1.073 62.230 63.200 0.173 0.000 0.838 20 S HN 0.527 nan 8.310 nan 0.000 0.462 21 A N 2.036 124.818 122.820 -0.064 0.000 1.892 21 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 21 A C 2.429 179.961 177.584 -0.087 0.000 1.188 21 A CA 1.886 53.886 52.037 -0.061 0.000 0.631 21 A CB -1.879 17.100 19.000 -0.035 0.000 0.822 21 A HN 0.697 nan 8.150 nan 0.000 0.447 22 G N -0.372 108.370 108.800 -0.096 0.000 2.414 22 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 22 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 22 G C 1.579 176.396 174.900 -0.138 0.000 1.188 22 G CA 0.999 46.041 45.100 -0.098 0.000 0.783 22 G HN 0.426 nan 8.290 nan 0.000 0.537 23 L N -0.353 120.737 121.223 -0.221 0.000 2.046 23 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 23 L C 2.826 179.554 176.870 -0.237 0.000 1.077 23 L CA 0.382 55.048 54.840 -0.290 0.000 0.747 23 L CB -0.452 41.278 42.059 -0.548 0.000 0.896 23 L HN 0.129 nan 8.230 nan 0.000 0.432 24 L N -0.390 120.699 121.223 -0.225 0.000 2.083 24 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 24 L C 2.711 179.528 176.870 -0.089 0.000 1.083 24 L CA 1.574 56.331 54.840 -0.138 0.000 0.752 24 L CB -0.851 41.148 42.059 -0.101 0.000 0.899 24 L HN 0.181 nan 8.230 nan 0.000 0.433 25 R N -0.166 120.284 120.500 -0.083 0.000 2.073 25 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 25 R C 2.263 178.529 176.300 -0.056 0.000 1.134 25 R CA 2.082 58.147 56.100 -0.058 0.000 0.952 25 R CB -0.249 30.020 30.300 -0.052 0.000 0.850 25 R HN 0.379 nan 8.270 nan 0.000 0.433 26 V N -0.976 118.896 119.914 -0.070 0.000 2.427 26 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 26 V C 2.297 178.361 176.094 -0.051 0.000 1.051 26 V CA 1.238 63.503 62.300 -0.057 0.000 1.048 26 V CB -0.589 31.196 31.823 -0.062 0.000 0.666 26 V HN 0.163 nan 8.190 nan 0.000 0.456 27 I N 1.146 121.678 120.570 -0.063 0.000 2.252 27 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 27 I C 2.881 178.980 176.117 -0.030 0.000 1.102 27 I CA 2.122 63.394 61.300 -0.047 0.000 1.385 27 I CB -1.229 36.737 38.000 -0.057 0.000 1.064 27 I HN 0.529 nan 8.210 nan 0.000 0.414 28 S N 0.692 116.373 115.700 -0.032 0.000 2.356 28 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 28 S C 1.884 176.474 174.600 -0.018 0.000 1.032 28 S CA 1.522 59.709 58.200 -0.020 0.000 1.005 28 S CB -0.134 63.054 63.200 -0.021 0.000 0.867 28 S HN 0.443 nan 8.310 nan 0.000 0.449 29 E N 0.551 120.737 120.200 -0.022 0.000 2.097 29 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 29 E C 2.268 178.859 176.600 -0.015 0.000 1.000 29 E CA 1.308 57.697 56.400 -0.018 0.000 0.804 29 E CB -0.283 29.405 29.700 -0.021 0.000 0.740 29 E HN 0.657 nan 8.360 nan 0.000 0.454 30 A N 0.520 123.330 122.820 -0.017 0.000 1.975 30 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 30 A C 2.284 179.863 177.584 -0.009 0.000 1.170 30 A CA 1.570 53.599 52.037 -0.013 0.000 0.656 30 A CB -0.239 18.752 19.000 -0.015 0.000 0.821 30 A HN 0.357 nan 8.150 nan 0.000 0.449 31 T N -5.756 108.794 114.554 -0.008 0.000 2.990 31 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 31 T C 1.486 176.185 174.700 -0.002 0.000 1.041 31 T CA 1.140 63.238 62.100 -0.003 0.000 1.010 31 T CB 0.364 69.231 68.868 -0.000 0.000 1.003 31 T HN 1.615 nan 8.240 nan 0.000 0.499 32 G N 1.576 110.374 108.800 -0.004 0.000 2.184 32 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.264 32 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.264 32 G C -0.103 174.797 174.900 0.000 0.000 0.975 32 G CA 0.119 45.218 45.100 -0.002 0.000 0.642 32 G HN 0.607 nan 8.290 nan 0.000 0.536 33 E N 1.912 122.113 120.200 0.002 0.000 2.360 33 E HA 0.288 4.637 4.350 -0.000 0.000 0.269 33 E C -1.955 174.648 176.600 0.004 0.000 1.022 33 E CA -1.336 55.068 56.400 0.006 0.000 0.887 33 E CB 1.163 30.870 29.700 0.012 0.000 0.990 33 E HN 0.323 nan 8.360 nan 0.000 0.426 34 P HA 0.029 nan 4.420 nan 0.000 0.274 34 P C 0.575 177.881 177.300 0.010 0.000 1.237 34 P CA -0.160 62.944 63.100 0.007 0.000 0.793 34 P CB 0.686 32.392 31.700 0.010 0.000 0.977 35 R N 1.302 121.806 120.500 0.006 0.000 2.139 35 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 35 R C 0.996 177.312 176.300 0.026 0.000 1.145 35 R CA 1.709 57.813 56.100 0.008 0.000 0.976 35 R CB -1.000 29.300 30.300 -0.000 0.000 0.866 35 R HN 0.285 nan 8.270 nan 0.000 0.449 36 E N 0.998 121.215 120.200 0.028 0.000 2.333 36 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 36 E C 0.830 177.462 176.600 0.055 0.000 1.007 36 E CA 0.943 57.367 56.400 0.041 0.000 0.845 36 E CB -0.132 29.587 29.700 0.031 0.000 0.766 36 E HN 0.445 nan 8.360 nan 0.000 0.507 37 N N -0.195 118.534 118.700 0.048 0.000 2.336 37 N HA 0.144 4.884 4.740 -0.000 0.000 0.189 37 N C -0.497 175.063 175.510 0.082 0.000 1.113 37 N CA 0.279 53.362 53.050 0.055 0.000 0.858 37 N CB 0.599 39.108 38.487 0.037 0.000 0.970 37 N HN 0.147 nan 8.380 nan 0.000 0.471 38 I N 1.023 121.651 120.570 0.097 0.000 2.563 38 I HA 0.172 4.342 4.170 -0.000 0.000 0.276 38 I C -0.929 175.280 176.117 0.153 0.000 1.074 38 I CA -0.821 60.535 61.300 0.093 0.000 1.124 38 I CB 0.846 38.864 38.000 0.030 0.000 1.225 38 I HN -0.131 nan 8.210 nan 0.000 0.482 39 F N 7.356 127.347 119.950 0.069 0.000 2.399 39 F HA 0.520 5.047 4.527 -0.000 0.000 0.342 39 F C -1.108 174.808 175.800 0.194 0.000 1.106 39 F CA -0.151 57.910 58.000 0.101 0.000 1.196 39 F CB 0.842 39.882 39.000 0.067 0.000 1.163 39 F HN 0.244 nan 8.300 nan 0.000 0.547 40 F N 6.997 126.352 119.950 -0.993 0.000 2.561 40 F HA 0.623 5.149 4.527 -0.000 0.000 0.313 40 F C -1.953 173.284 175.800 -0.938 0.000 1.126 40 F CA -1.349 56.223 58.000 -0.714 0.000 0.918 40 F CB 1.340 40.137 39.000 -0.339 0.000 1.199 40 F HN 0.402 nan 8.300 nan 0.000 0.444 41 V N 7.726 127.117 119.914 -0.872 0.000 2.656 41 V HA 0.603 4.723 4.120 -0.000 0.000 0.307 41 V C -1.001 174.615 176.094 -0.796 0.000 1.051 41 V CA -0.657 61.188 62.300 -0.759 0.000 0.893 41 V CB 1.952 33.637 31.823 -0.230 0.000 0.999 41 V HN 0.684 nan 8.190 nan 0.000 0.426 42 I N 7.029 127.170 120.570 -0.716 0.000 2.331 42 I HA 0.542 4.712 4.170 -0.000 0.000 0.292 42 I C 0.162 176.167 176.117 -0.188 0.000 0.998 42 I CA -0.456 60.584 61.300 -0.433 0.000 1.267 42 I CB 1.323 39.088 38.000 -0.391 0.000 1.386 42 I HN 0.494 nan 8.210 nan 0.000 0.476 43 R N 5.936 126.393 120.500 -0.072 0.000 2.265 43 R HA 0.452 4.792 4.340 -0.000 0.000 0.328 43 R C -0.813 175.541 176.300 0.091 0.000 0.969 43 R CA -0.620 55.487 56.100 0.012 0.000 0.832 43 R CB 1.524 31.844 30.300 0.033 0.000 1.139 43 R HN 0.578 nan 8.270 nan 0.000 0.457 44 E N 0.845 121.112 120.200 0.111 0.000 2.212 44 E HA 0.607 4.957 4.350 -0.000 0.000 0.270 44 E C -0.219 176.541 176.600 0.267 0.000 0.956 44 E CA -0.806 55.709 56.400 0.193 0.000 0.825 44 E CB 2.201 32.017 29.700 0.193 0.000 1.167 44 E HN 0.684 nan 8.360 nan 0.000 0.400 45 G N 0.391 109.425 108.800 0.391 0.000 2.692 45 G HA2 0.335 4.295 3.960 -0.000 0.000 0.291 45 G HA3 0.335 4.295 3.960 -0.000 0.000 0.291 45 G C -0.808 174.330 174.900 0.396 0.000 1.423 45 G CA -0.652 44.670 45.100 0.371 0.000 0.843 45 G HN 0.404 nan 8.290 nan 0.000 0.486 46 S N -0.759 115.092 115.700 0.252 0.000 2.576 46 S HA 0.341 4.811 4.470 -0.000 0.000 0.272 46 S C 1.878 176.666 174.600 0.313 0.000 1.352 46 S CA 0.317 58.643 58.200 0.210 0.000 1.021 46 S CB 1.274 64.547 63.200 0.121 0.000 0.887 46 S HN 1.146 nan 8.310 nan 0.000 0.542 47 G N 0.759 109.699 108.800 0.232 0.000 2.440 47 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 47 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 47 G C 1.219 176.307 174.900 0.314 0.000 1.154 47 G CA 0.699 45.950 45.100 0.251 0.000 0.767 47 G HN 0.631 nan 8.290 nan 0.000 0.552 48 I N 1.258 121.972 120.570 0.240 0.000 2.700 48 I HA -0.074 4.096 4.170 -0.000 0.000 0.261 48 I C 1.569 177.875 176.117 0.315 0.000 1.219 48 I CA 0.758 62.215 61.300 0.261 0.000 1.463 48 I CB -0.160 37.920 38.000 0.133 0.000 1.092 48 I HN -0.011 nan 8.210 nan 0.000 0.452 49 N N -0.208 118.632 118.700 0.233 0.000 2.515 49 N HA 0.025 4.765 4.740 -0.000 0.000 0.185 49 N C -0.524 174.858 175.510 -0.214 0.000 1.109 49 N CA 0.542 53.603 53.050 0.019 0.000 0.903 49 N CB -0.078 38.359 38.487 -0.082 0.000 0.969 49 N HN 0.214 nan 8.380 nan 0.000 0.450 50 F N -0.296 119.673 119.950 0.031 0.000 2.482 50 F HA 0.438 4.965 4.527 -0.000 0.000 0.331 50 F C -0.074 175.654 175.800 -0.120 0.000 1.115 50 F CA -0.992 56.992 58.000 -0.027 0.000 0.955 50 F CB 1.679 40.687 39.000 0.014 0.000 1.136 50 F HN -0.399 nan 8.300 nan 0.000 0.452 51 V N 3.497 123.382 119.914 -0.047 0.000 2.407 51 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 51 V C -0.567 175.516 176.094 -0.018 0.000 1.018 51 V CA -0.702 61.504 62.300 -0.156 0.000 0.842 51 V CB 1.458 33.080 31.823 -0.336 0.000 0.996 51 V HN 0.642 nan 8.190 nan 0.000 0.426 52 E N 3.359 123.587 120.200 0.046 0.000 2.234 52 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 52 E C -0.164 176.529 176.600 0.155 0.000 0.877 52 E CA -0.721 55.732 56.400 0.088 0.000 0.758 52 E CB 1.433 31.241 29.700 0.179 0.000 1.170 52 E HN 0.791 nan 8.360 nan 0.000 0.415 53 H N 1.357 120.435 119.070 0.014 0.000 2.820 53 H HA -0.241 4.315 4.556 0.000 0.000 0.295 53 H C 0.970 176.307 175.328 0.014 0.000 1.187 53 H CA 1.073 57.130 56.048 0.015 0.000 1.144 53 H CB -1.071 28.703 29.762 0.019 0.000 1.354 53 H HN 1.042 nan 8.280 nan 0.000 0.395 54 G N -0.398 108.435 108.800 0.055 0.000 2.176 54 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 54 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 54 G C -0.055 174.881 174.900 0.061 0.000 0.979 54 G CA 0.606 45.733 45.100 0.044 0.000 0.641 54 G HN 0.457 nan 8.290 nan 0.000 0.530 55 E N 0.271 120.515 120.200 0.073 0.000 2.288 55 E HA 0.410 4.759 4.350 -0.000 0.000 0.268 55 E C -0.406 176.246 176.600 0.085 0.000 0.885 55 E CA -0.811 55.655 56.400 0.110 0.000 0.767 55 E CB 0.971 30.740 29.700 0.114 0.000 1.220 55 E HN 0.487 nan 8.360 nan 0.000 0.427 56 H N 1.203 120.319 119.070 0.076 0.000 2.707 56 H HA 0.159 4.715 4.556 0.000 0.000 0.359 56 H C -0.061 175.327 175.328 0.101 0.000 1.113 56 H CA -0.250 55.853 56.048 0.093 0.000 1.422 56 H CB 0.844 30.651 29.762 0.074 0.000 1.443 56 H HN 0.075 nan 8.280 nan 0.000 0.591 57 L N 4.761 126.116 121.223 0.220 0.000 2.375 57 L HA 0.223 4.563 4.340 -0.000 0.000 0.271 57 L C -1.750 175.211 176.870 0.151 0.000 1.107 57 L CA -1.709 53.229 54.840 0.163 0.000 0.806 57 L CB 0.285 42.431 42.059 0.144 0.000 1.146 57 L HN 0.513 nan 8.230 nan 0.000 0.447 58 P HA 0.077 nan 4.420 nan 0.000 0.274 58 P C -0.878 176.479 177.300 0.095 0.000 1.246 58 P CA -0.583 62.569 63.100 0.086 0.000 0.795 58 P CB 0.535 32.267 31.700 0.053 0.000 1.006 59 D N 0.093 120.546 120.400 0.088 0.000 2.472 59 D HA -0.070 4.570 4.640 -0.000 0.000 0.237 59 D C -0.124 176.241 176.300 0.108 0.000 1.141 59 D CA 0.717 54.781 54.000 0.107 0.000 0.875 59 D CB 0.132 40.984 40.800 0.087 0.000 1.192 59 D HN 0.367 nan 8.370 nan 0.000 0.450 60 Y N 1.947 122.257 120.300 0.017 0.000 2.436 60 Y HA 0.232 4.782 4.550 0.000 0.000 0.336 60 Y C -0.156 175.755 175.900 0.018 0.000 1.049 60 Y CA -0.574 57.525 58.100 -0.001 0.000 1.294 60 Y CB 0.475 38.916 38.460 -0.031 0.000 1.179 60 Y HN 0.076 nan 8.280 nan 0.000 0.520 61 V N 6.802 126.402 119.914 -0.523 0.000 2.347 61 V HA 0.516 4.636 4.120 -0.000 0.000 0.280 61 V C -2.095 173.618 176.094 -0.635 0.000 1.021 61 V CA -2.097 59.968 62.300 -0.392 0.000 0.847 61 V CB 0.267 31.962 31.823 -0.213 0.000 0.990 61 V HN 0.722 nan 8.190 nan 0.000 0.444 62 P HA 0.000 nan 4.420 nan 0.000 0.000 62 P CA 0.000 62.996 63.100 -0.173 0.000 0.000 62 P CB 0.000 31.709 31.700 0.015 0.000 0.000