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_K 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 0.000 177.381 177.300 0.135 0.000 1.155 1 P CA 0.000 63.146 63.100 0.076 0.000 0.800 1 P CB 0.000 31.732 31.700 0.054 0.000 0.726 2 M N 1.246 120.937 119.600 0.151 0.000 2.327 2 M HA 0.564 5.043 4.480 -0.002 0.000 0.298 2 M C -1.151 175.279 176.300 0.217 0.000 1.065 2 M CA -0.303 55.154 55.300 0.262 0.000 0.916 2 M CB 2.021 34.780 32.600 0.265 0.000 1.630 2 M HN 0.117 nan 8.290 nan 0.000 0.442 3 I N 1.633 122.358 120.570 0.259 0.000 2.509 3 I HA 0.709 4.878 4.170 -0.002 0.000 0.293 3 I C -0.336 175.987 176.117 0.343 0.000 1.020 3 I CA -0.636 60.811 61.300 0.246 0.000 1.088 3 I CB 1.810 39.900 38.000 0.150 0.000 1.267 3 I HN 0.816 nan 8.210 nan 0.000 0.430 4 S N 3.852 119.707 115.700 0.257 0.000 2.566 4 S HA 0.674 5.143 4.470 -0.002 0.000 0.298 4 S C -0.823 173.906 174.600 0.215 0.000 1.083 4 S CA -0.706 57.600 58.200 0.177 0.000 0.978 4 S CB 2.169 65.437 63.200 0.112 0.000 1.073 4 S HN 0.781 nan 8.310 nan 0.000 0.491 5 C N 2.239 121.619 119.300 0.135 0.000 2.442 5 C HA 0.579 5.038 4.460 -0.002 0.000 0.335 5 C C -1.198 173.838 174.990 0.077 0.000 1.134 5 C CA -0.458 58.651 59.018 0.153 0.000 1.344 5 C CB -0.676 27.220 27.740 0.259 0.000 1.956 5 C HN 1.020 nan 8.230 nan 0.000 0.438 6 D N 6.540 127.015 120.400 0.125 0.000 2.280 6 D HA 0.640 5.279 4.640 -0.002 0.000 0.243 6 D C 0.142 176.590 176.300 0.247 0.000 1.129 6 D CA 0.417 54.545 54.000 0.213 0.000 0.848 6 D CB 0.930 41.878 40.800 0.248 0.000 1.107 6 D HN 0.808 nan 8.370 nan 0.000 0.471 7 M N -0.344 119.348 119.600 0.153 0.000 2.721 7 M HA 0.514 4.993 4.480 -0.002 0.000 0.271 7 M C -1.159 174.902 176.300 -0.400 0.000 1.259 7 M CA -1.103 54.034 55.300 -0.271 0.000 0.835 7 M CB 1.921 34.385 32.600 -0.228 0.000 1.689 7 M HN -0.055 nan 8.290 nan 0.000 0.470 8 R N 0.773 120.839 120.500 -0.723 0.000 2.694 8 R HA 0.259 4.598 4.340 -0.002 0.000 0.268 8 R C -0.911 175.329 176.300 -0.100 0.000 1.061 8 R CA -0.232 55.657 56.100 -0.352 0.000 1.133 8 R CB 0.476 30.612 30.300 -0.272 0.000 1.020 8 R HN 0.642 nan 8.270 nan 0.000 0.475 9 Y N 0.070 120.355 120.300 -0.026 0.000 2.652 9 Y HA 0.085 4.633 4.550 -0.002 0.000 0.344 9 Y C 1.346 177.252 175.900 0.010 0.000 1.254 9 Y CA 2.119 60.215 58.100 -0.006 0.000 1.480 9 Y CB 0.748 39.236 38.460 0.046 0.000 1.345 9 Y HN 0.824 nan 8.280 nan 0.000 0.617 10 G N 2.879 111.475 108.800 -0.339 0.000 2.421 10 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.188 10 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.188 10 G C -0.171 174.686 174.900 -0.071 0.000 1.001 10 G CA -0.585 44.517 45.100 0.002 0.000 0.693 10 G HN 0.578 nan 8.290 nan 0.000 0.479 11 R N 2.271 122.589 120.500 -0.303 0.000 2.590 11 R HA 0.518 4.857 4.340 -0.002 0.000 0.274 11 R C 1.302 177.509 176.300 -0.155 0.000 1.061 11 R CA 0.755 56.722 56.100 -0.222 0.000 1.081 11 R CB 0.406 30.532 30.300 -0.289 0.000 0.984 11 R HN 0.449 nan 8.270 nan 0.000 0.448 12 T N -1.410 113.104 114.554 -0.067 0.000 2.813 12 T HA 0.053 4.402 4.350 -0.002 0.000 0.297 12 T C 0.589 175.250 174.700 -0.065 0.000 1.036 12 T CA -0.717 61.351 62.100 -0.053 0.000 1.044 12 T CB 0.675 69.535 68.868 -0.013 0.000 0.993 12 T HN 0.421 nan 8.240 nan 0.000 0.535 13 D N 0.108 120.478 120.400 -0.050 0.000 2.149 13 D HA -0.074 4.565 4.640 -0.002 0.000 0.198 13 D C 2.020 178.303 176.300 -0.029 0.000 0.990 13 D CA 1.284 55.258 54.000 -0.043 0.000 0.839 13 D CB -0.159 40.624 40.800 -0.028 0.000 0.948 13 D HN 0.769 nan 8.370 nan 0.000 0.460 14 E N 0.189 120.377 120.200 -0.020 0.000 2.051 14 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 14 E C 2.107 178.698 176.600 -0.015 0.000 0.991 14 E CA 0.850 57.242 56.400 -0.013 0.000 0.799 14 E CB 0.019 29.714 29.700 -0.007 0.000 0.748 14 E HN 0.384 nan 8.360 nan 0.000 0.449 15 Q N 0.279 120.066 119.800 -0.021 0.000 2.124 15 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 15 Q C 2.051 178.037 176.000 -0.024 0.000 0.977 15 Q CA 1.211 56.999 55.803 -0.025 0.000 0.850 15 Q CB 0.034 28.749 28.738 -0.039 0.000 0.901 15 Q HN 0.139 nan 8.270 nan 0.000 0.429 16 K N 0.265 120.646 120.400 -0.031 0.000 2.097 16 K HA -0.095 4.224 4.320 -0.002 0.000 0.205 16 K C 2.082 178.704 176.600 0.037 0.000 1.050 16 K CA 0.828 57.114 56.287 -0.002 0.000 0.938 16 K CB -0.061 32.414 32.500 -0.041 0.000 0.718 16 K HN 0.113 nan 8.250 nan 0.000 0.442 17 R N 0.544 121.050 120.500 0.011 0.000 2.096 17 R HA -0.072 4.267 4.340 -0.002 0.000 0.235 17 R C 2.409 178.711 176.300 0.003 0.000 1.127 17 R CA 1.214 57.322 56.100 0.013 0.000 0.968 17 R CB -0.335 29.965 30.300 0.001 0.000 0.861 17 R HN 0.185 nan 8.270 nan 0.000 0.440 18 A N 1.263 124.080 122.820 -0.006 0.000 1.902 18 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 18 A C 2.076 179.643 177.584 -0.030 0.000 1.181 18 A CA 0.997 53.023 52.037 -0.018 0.000 0.623 18 A CB -0.424 18.566 19.000 -0.017 0.000 0.818 18 A HN 0.229 nan 8.150 nan 0.000 0.443 19 L N 0.865 122.080 121.223 -0.014 0.000 2.017 19 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 19 L C 2.793 179.594 176.870 -0.115 0.000 1.073 19 L CA 2.934 57.755 54.840 -0.032 0.000 0.745 19 L CB -0.755 41.331 42.059 0.044 0.000 0.894 19 L HN 0.505 nan 8.230 nan 0.000 0.432 20 S N -0.434 115.244 115.700 -0.038 0.000 2.368 20 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 20 S C 2.145 176.645 174.600 -0.167 0.000 1.030 20 S CA 0.936 59.044 58.200 -0.154 0.000 0.999 20 S CB -1.088 62.192 63.200 0.132 0.000 0.844 20 S HN 0.535 nan 8.310 nan 0.000 0.459 21 A N 1.982 124.752 122.820 -0.084 0.000 1.883 21 A HA 0.180 4.499 4.320 -0.002 0.000 0.217 21 A C 2.420 179.946 177.584 -0.098 0.000 1.186 21 A CA 1.733 53.726 52.037 -0.073 0.000 0.624 21 A CB -1.809 17.165 19.000 -0.043 0.000 0.822 21 A HN 0.677 nan 8.150 nan 0.000 0.444 22 G N -0.276 108.460 108.800 -0.107 0.000 2.414 22 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.215 22 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.215 22 G C 1.567 176.379 174.900 -0.145 0.000 1.188 22 G CA 0.970 46.006 45.100 -0.106 0.000 0.783 22 G HN 0.421 nan 8.290 nan 0.000 0.537 23 L N -0.303 120.781 121.223 -0.232 0.000 2.042 23 L HA -0.070 4.269 4.340 -0.002 0.000 0.210 23 L C 2.791 179.515 176.870 -0.243 0.000 1.076 23 L CA 0.370 55.033 54.840 -0.295 0.000 0.749 23 L CB -0.449 41.282 42.059 -0.545 0.000 0.893 23 L HN 0.125 nan 8.230 nan 0.000 0.432 24 L N -0.402 120.681 121.223 -0.233 0.000 2.083 24 L HA -0.167 4.172 4.340 -0.002 0.000 0.209 24 L C 2.705 179.519 176.870 -0.093 0.000 1.083 24 L CA 1.542 56.294 54.840 -0.146 0.000 0.752 24 L CB -0.887 41.106 42.059 -0.110 0.000 0.899 24 L HN 0.191 nan 8.230 nan 0.000 0.433 25 R N -0.074 120.373 120.500 -0.088 0.000 2.073 25 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 25 R C 2.260 178.525 176.300 -0.058 0.000 1.134 25 R CA 2.119 58.182 56.100 -0.061 0.000 0.952 25 R CB -0.263 30.003 30.300 -0.056 0.000 0.850 25 R HN 0.367 nan 8.270 nan 0.000 0.433 26 V N -0.827 119.044 119.914 -0.071 0.000 2.358 26 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 26 V C 2.351 178.415 176.094 -0.051 0.000 1.047 26 V CA 1.315 63.580 62.300 -0.059 0.000 1.035 26 V CB -0.636 31.149 31.823 -0.064 0.000 0.658 26 V HN 0.163 nan 8.190 nan 0.000 0.452 27 I N 1.144 121.676 120.570 -0.063 0.000 2.252 27 I HA -0.163 4.006 4.170 -0.002 0.000 0.245 27 I C 2.895 178.994 176.117 -0.030 0.000 1.102 27 I CA 2.157 63.430 61.300 -0.045 0.000 1.385 27 I CB -1.218 36.750 38.000 -0.053 0.000 1.064 27 I HN 0.540 nan 8.210 nan 0.000 0.414 28 S N 0.720 116.401 115.700 -0.033 0.000 2.368 28 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 28 S C 1.853 176.442 174.600 -0.018 0.000 1.030 28 S CA 1.424 59.611 58.200 -0.021 0.000 0.999 28 S CB -0.122 63.065 63.200 -0.022 0.000 0.844 28 S HN 0.466 nan 8.310 nan 0.000 0.459 29 E N 0.806 120.993 120.200 -0.022 0.000 2.085 29 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 29 E C 2.328 178.919 176.600 -0.014 0.000 0.994 29 E CA 1.262 57.651 56.400 -0.018 0.000 0.801 29 E CB -0.305 29.383 29.700 -0.021 0.000 0.743 29 E HN 0.662 nan 8.360 nan 0.000 0.453 30 A N 0.891 123.702 122.820 -0.016 0.000 1.930 30 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 30 A C 2.346 179.926 177.584 -0.007 0.000 1.176 30 A CA 1.657 53.686 52.037 -0.012 0.000 0.632 30 A CB -0.387 18.605 19.000 -0.014 0.000 0.819 30 A HN 0.360 nan 8.150 nan 0.000 0.445 31 T N -5.645 108.905 114.554 -0.007 0.000 3.015 31 T HA 0.421 4.770 4.350 -0.002 0.000 0.250 31 T C 1.526 176.226 174.700 -0.001 0.000 1.057 31 T CA 1.138 63.237 62.100 -0.002 0.000 1.066 31 T CB 0.424 69.293 68.868 0.001 0.000 0.959 31 T HN 1.607 nan 8.240 nan 0.000 0.488 32 G N 1.434 110.233 108.800 -0.003 0.000 2.253 32 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.251 32 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.251 32 G C -0.060 174.840 174.900 0.000 0.000 0.998 32 G CA 0.001 45.100 45.100 -0.002 0.000 0.621 32 G HN 0.594 nan 8.290 nan 0.000 0.524 33 E N 2.372 122.573 120.200 0.002 0.000 2.384 33 E HA 0.285 4.634 4.350 -0.002 0.000 0.266 33 E C -1.948 174.655 176.600 0.004 0.000 1.012 33 E CA -1.123 55.281 56.400 0.007 0.000 0.901 33 E CB 1.103 30.811 29.700 0.013 0.000 0.967 33 E HN 0.353 nan 8.360 nan 0.000 0.435 34 P HA 0.037 nan 4.420 nan 0.000 0.274 34 P C 0.551 177.856 177.300 0.009 0.000 1.246 34 P CA -0.197 62.907 63.100 0.006 0.000 0.795 34 P CB 0.653 32.358 31.700 0.009 0.000 1.006 35 R N 0.802 121.305 120.500 0.004 0.000 2.139 35 R HA -0.206 4.133 4.340 -0.002 0.000 0.243 35 R C 1.689 178.003 176.300 0.024 0.000 1.145 35 R CA 1.619 57.722 56.100 0.006 0.000 0.976 35 R CB -1.059 29.239 30.300 -0.004 0.000 0.866 35 R HN 0.354 nan 8.270 nan 0.000 0.449 36 E N 0.956 121.171 120.200 0.026 0.000 2.219 36 E HA -0.153 4.196 4.350 -0.002 0.000 0.198 36 E C 0.773 177.405 176.600 0.053 0.000 0.998 36 E CA 1.266 57.688 56.400 0.038 0.000 0.818 36 E CB 0.037 29.754 29.700 0.029 0.000 0.741 36 E HN 0.380 nan 8.360 nan 0.000 0.477 37 N N -0.550 118.179 118.700 0.048 0.000 2.322 37 N HA 0.145 4.884 4.740 -0.002 0.000 0.194 37 N C -0.667 174.893 175.510 0.083 0.000 1.126 37 N CA 0.357 53.441 53.050 0.056 0.000 0.845 37 N CB 0.692 39.202 38.487 0.037 0.000 0.976 37 N HN 0.126 nan 8.380 nan 0.000 0.475 38 I N 0.967 121.597 120.570 0.101 0.000 2.641 38 I HA 0.168 4.337 4.170 -0.002 0.000 0.275 38 I C -0.923 175.289 176.117 0.158 0.000 1.129 38 I CA -0.800 60.559 61.300 0.098 0.000 1.094 38 I CB 0.794 38.815 38.000 0.035 0.000 1.232 38 I HN -0.141 nan 8.210 nan 0.000 0.503 39 F N 6.965 126.959 119.950 0.072 0.000 2.429 39 F HA 0.501 5.027 4.527 -0.001 0.000 0.348 39 F C -1.039 174.876 175.800 0.192 0.000 1.109 39 F CA -0.076 57.984 58.000 0.101 0.000 1.232 39 F CB 0.767 39.807 39.000 0.066 0.000 1.157 39 F HN 0.240 nan 8.300 nan 0.000 0.564 40 F N 7.002 126.400 119.950 -0.919 0.000 2.561 40 F HA 0.621 5.146 4.527 -0.002 0.000 0.313 40 F C -1.960 173.324 175.800 -0.860 0.000 1.126 40 F CA -1.342 56.272 58.000 -0.643 0.000 0.918 40 F CB 1.387 40.200 39.000 -0.313 0.000 1.199 40 F HN 0.367 nan 8.300 nan 0.000 0.444 41 V N 7.852 127.220 119.914 -0.910 0.000 2.638 41 V HA 0.581 4.700 4.120 -0.002 0.000 0.306 41 V C -0.970 174.631 176.094 -0.822 0.000 1.052 41 V CA -0.624 61.212 62.300 -0.774 0.000 0.885 41 V CB 1.838 33.513 31.823 -0.247 0.000 0.999 41 V HN 0.681 nan 8.190 nan 0.000 0.424 42 I N 7.175 127.296 120.570 -0.749 0.000 2.331 42 I HA 0.528 4.697 4.170 -0.002 0.000 0.292 42 I C 0.222 176.219 176.117 -0.200 0.000 0.998 42 I CA -0.370 60.661 61.300 -0.449 0.000 1.267 42 I CB 1.225 38.993 38.000 -0.388 0.000 1.386 42 I HN 0.487 nan 8.210 nan 0.000 0.476 43 R N 6.010 126.462 120.500 -0.080 0.000 2.310 43 R HA 0.438 4.777 4.340 -0.002 0.000 0.324 43 R C -0.856 175.496 176.300 0.087 0.000 0.955 43 R CA -0.601 55.504 56.100 0.008 0.000 0.830 43 R CB 1.444 31.763 30.300 0.032 0.000 1.154 43 R HN 0.574 nan 8.270 nan 0.000 0.458 44 E N 0.931 121.192 120.200 0.102 0.000 2.202 44 E HA 0.599 4.948 4.350 -0.002 0.000 0.272 44 E C -0.153 176.600 176.600 0.254 0.000 0.951 44 E CA -0.826 55.680 56.400 0.177 0.000 0.813 44 E CB 2.208 32.004 29.700 0.160 0.000 1.151 44 E HN 0.670 nan 8.360 nan 0.000 0.398 45 G N 0.445 109.477 108.800 0.385 0.000 2.708 45 G HA2 0.362 4.321 3.960 -0.002 0.000 0.289 45 G HA3 0.362 4.321 3.960 -0.002 0.000 0.289 45 G C -0.794 174.337 174.900 0.385 0.000 1.416 45 G CA -0.690 44.618 45.100 0.347 0.000 0.829 45 G HN 0.405 nan 8.290 nan 0.000 0.480 46 S N -0.860 114.991 115.700 0.251 0.000 2.576 46 S HA 0.349 4.818 4.470 -0.002 0.000 0.272 46 S C 1.847 176.642 174.600 0.324 0.000 1.352 46 S CA 0.257 58.587 58.200 0.218 0.000 1.021 46 S CB 1.294 64.567 63.200 0.121 0.000 0.887 46 S HN 1.136 nan 8.310 nan 0.000 0.542 47 G N 0.775 109.725 108.800 0.249 0.000 2.469 47 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 47 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 47 G C 1.212 176.304 174.900 0.319 0.000 1.150 47 G CA 0.700 45.961 45.100 0.268 0.000 0.763 47 G HN 0.628 nan 8.290 nan 0.000 0.561 48 I N 1.263 121.978 120.570 0.242 0.000 2.700 48 I HA -0.068 4.101 4.170 -0.002 0.000 0.261 48 I C 1.597 177.899 176.117 0.307 0.000 1.219 48 I CA 0.753 62.210 61.300 0.261 0.000 1.463 48 I CB -0.174 37.905 38.000 0.131 0.000 1.092 48 I HN -0.008 nan 8.210 nan 0.000 0.452 49 N N -0.237 118.584 118.700 0.202 0.000 2.515 49 N HA 0.019 4.758 4.740 -0.002 0.000 0.185 49 N C -0.498 174.843 175.510 -0.281 0.000 1.109 49 N CA 0.530 53.565 53.050 -0.024 0.000 0.903 49 N CB -0.095 38.315 38.487 -0.129 0.000 0.969 49 N HN 0.211 nan 8.380 nan 0.000 0.450 50 F N -0.218 119.750 119.950 0.031 0.000 2.467 50 F HA 0.431 4.958 4.527 -0.000 0.000 0.336 50 F C -0.046 175.681 175.800 -0.121 0.000 1.123 50 F CA -0.949 57.036 58.000 -0.025 0.000 0.964 50 F CB 1.645 40.655 39.000 0.017 0.000 1.136 50 F HN -0.395 nan 8.300 nan 0.000 0.447 51 V N 2.818 122.701 119.914 -0.051 0.000 2.407 51 V HA 0.470 4.589 4.120 -0.002 0.000 0.291 51 V C -0.788 175.300 176.094 -0.011 0.000 1.018 51 V CA -0.621 61.585 62.300 -0.156 0.000 0.842 51 V CB 1.549 33.166 31.823 -0.344 0.000 0.996 51 V HN 0.669 nan 8.190 nan 0.000 0.426 52 E N 2.773 123.005 120.200 0.054 0.000 2.234 52 E HA 0.506 4.855 4.350 -0.002 0.000 0.266 52 E C 0.152 176.855 176.600 0.172 0.000 0.877 52 E CA -0.443 56.022 56.400 0.108 0.000 0.758 52 E CB 0.684 30.491 29.700 0.180 0.000 1.170 52 E HN 0.705 nan 8.360 nan 0.000 0.415 53 H N 2.947 122.026 119.070 0.015 0.000 2.741 53 H HA -0.253 4.302 4.556 -0.001 0.000 0.305 53 H C 0.789 176.125 175.328 0.015 0.000 1.169 53 H CA 1.187 57.244 56.048 0.015 0.000 1.144 53 H CB -1.149 28.624 29.762 0.019 0.000 1.397 53 H HN 0.965 nan 8.280 nan 0.000 0.409 54 G N -0.339 108.496 108.800 0.058 0.000 2.184 54 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.264 54 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.264 54 G C -0.029 174.908 174.900 0.062 0.000 0.975 54 G CA 0.728 45.854 45.100 0.045 0.000 0.642 54 G HN 0.460 nan 8.290 nan 0.000 0.536 55 E N 0.195 120.440 120.200 0.075 0.000 2.288 55 E HA 0.411 4.760 4.350 -0.002 0.000 0.268 55 E C -0.289 176.363 176.600 0.088 0.000 0.885 55 E CA -0.786 55.679 56.400 0.109 0.000 0.767 55 E CB 0.871 30.637 29.700 0.110 0.000 1.220 55 E HN 0.478 nan 8.360 nan 0.000 0.427 56 H N 1.284 120.399 119.070 0.075 0.000 2.732 56 H HA 0.116 4.671 4.556 -0.002 0.000 0.351 56 H C 0.044 175.432 175.328 0.101 0.000 1.090 56 H CA -0.310 55.793 56.048 0.092 0.000 1.431 56 H CB 0.971 30.776 29.762 0.071 0.000 1.447 56 H HN 0.085 nan 8.280 nan 0.000 0.582 57 L N 5.173 126.527 121.223 0.218 0.000 2.418 57 L HA 0.207 4.547 4.340 -0.002 0.000 0.265 57 L C -1.703 175.261 176.870 0.156 0.000 1.143 57 L CA -1.827 53.113 54.840 0.166 0.000 0.809 57 L CB 0.424 42.578 42.059 0.157 0.000 1.124 57 L HN 0.541 nan 8.230 nan 0.000 0.456 58 P HA 0.120 nan 4.420 nan 0.000 0.276 58 P C -0.959 176.402 177.300 0.102 0.000 1.261 58 P CA -0.670 62.484 63.100 0.091 0.000 0.800 58 P CB 0.550 32.283 31.700 0.056 0.000 1.066 59 D N -0.177 120.280 120.400 0.096 0.000 2.449 59 D HA -0.065 4.574 4.640 -0.002 0.000 0.236 59 D C -0.004 176.365 176.300 0.116 0.000 1.149 59 D CA 0.671 54.740 54.000 0.117 0.000 0.878 59 D CB 0.006 40.864 40.800 0.097 0.000 1.198 59 D HN 0.339 nan 8.370 nan 0.000 0.446 60 Y N 1.424 121.741 120.300 0.029 0.000 2.425 60 Y HA 0.184 4.733 4.550 -0.001 0.000 0.331 60 Y C -0.375 175.538 175.900 0.021 0.000 1.157 60 Y CA -0.103 58.001 58.100 0.006 0.000 1.372 60 Y CB 0.590 39.039 38.460 -0.018 0.000 1.253 60 Y HN 0.016 nan 8.280 nan 0.000 0.536 61 V N 9.412 128.882 119.914 -0.741 0.000 2.334 61 V HA 0.348 4.467 4.120 -0.002 0.000 0.281 61 V C -1.943 173.679 176.094 -0.786 0.000 1.016 61 V CA -1.435 60.552 62.300 -0.521 0.000 0.832 61 V CB 0.789 32.436 31.823 -0.293 0.000 0.999 61 V HN 0.759 nan 8.190 nan 0.000 0.439 62 P HA 0.000 nan 4.420 nan 0.000 0.000 62 P CA 0.000 63.024 63.100 -0.127 0.000 0.000 62 P CB 0.000 31.767 31.700 0.111 0.000 0.000