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_A 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 0.000 177.376 177.300 0.126 0.000 1.155 1 P CA 0.000 63.143 63.100 0.071 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 M N 1.394 121.078 119.600 0.141 0.000 2.327 2 M HA 0.571 5.050 4.480 -0.000 0.000 0.298 2 M C -1.124 175.296 176.300 0.200 0.000 1.065 2 M CA -0.324 55.121 55.300 0.243 0.000 0.916 2 M CB 2.009 34.757 32.600 0.247 0.000 1.630 2 M HN 0.124 nan 8.290 nan 0.000 0.442 3 I N 1.687 122.402 120.570 0.242 0.000 2.509 3 I HA 0.707 4.877 4.170 -0.000 0.000 0.293 3 I C -0.304 176.015 176.117 0.336 0.000 1.020 3 I CA -0.641 60.796 61.300 0.228 0.000 1.088 3 I CB 1.821 39.895 38.000 0.124 0.000 1.267 3 I HN 0.821 nan 8.210 nan 0.000 0.430 4 S N 3.794 119.644 115.700 0.251 0.000 2.568 4 S HA 0.681 5.151 4.470 -0.000 0.000 0.293 4 S C -0.819 173.906 174.600 0.208 0.000 1.089 4 S CA -0.721 57.583 58.200 0.173 0.000 0.945 4 S CB 2.182 65.440 63.200 0.098 0.000 1.077 4 S HN 0.775 nan 8.310 nan 0.000 0.485 5 C N 2.101 121.477 119.300 0.126 0.000 2.381 5 C HA 0.617 5.076 4.460 -0.000 0.000 0.328 5 C C -1.270 173.741 174.990 0.034 0.000 1.190 5 C CA -0.445 58.652 59.018 0.131 0.000 1.369 5 C CB -0.609 27.278 27.740 0.245 0.000 2.029 5 C HN 1.007 nan 8.230 nan 0.000 0.448 6 D N 6.605 127.048 120.400 0.072 0.000 2.249 6 D HA 0.678 5.318 4.640 -0.000 0.000 0.246 6 D C 0.123 176.514 176.300 0.152 0.000 1.114 6 D CA 0.323 54.403 54.000 0.132 0.000 0.854 6 D CB 1.053 41.965 40.800 0.188 0.000 1.132 6 D HN 0.826 nan 8.370 nan 0.000 0.461 7 M N -0.563 119.048 119.600 0.019 0.000 2.773 7 M HA 0.507 4.987 4.480 -0.000 0.000 0.270 7 M C -1.282 174.654 176.300 -0.607 0.000 1.238 7 M CA -1.107 53.938 55.300 -0.425 0.000 0.832 7 M CB 1.877 34.286 32.600 -0.318 0.000 1.672 7 M HN -0.052 nan 8.290 nan 0.000 0.480 8 R N 0.746 120.727 120.500 -0.866 0.000 2.594 8 R HA 0.369 4.709 4.340 -0.000 0.000 0.272 8 R C -1.166 174.923 176.300 -0.352 0.000 1.074 8 R CA -0.273 55.507 56.100 -0.533 0.000 1.105 8 R CB 0.310 30.382 30.300 -0.379 0.000 1.008 8 R HN 0.525 nan 8.270 nan 0.000 0.472 9 Y N 0.082 120.337 120.300 -0.075 0.000 2.890 9 Y HA -0.027 4.523 4.550 0.000 0.000 0.341 9 Y C 1.774 177.638 175.900 -0.061 0.000 1.269 9 Y CA 1.940 60.013 58.100 -0.046 0.000 1.517 9 Y CB 0.348 38.823 38.460 0.025 0.000 1.314 9 Y HN 0.927 nan 8.280 nan 0.000 0.622 10 G N 0.869 109.753 108.800 0.139 0.000 2.367 10 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.181 10 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.181 10 G C -0.009 174.951 174.900 0.101 0.000 1.000 10 G CA -0.849 44.367 45.100 0.194 0.000 0.693 10 G HN 0.485 nan 8.290 nan 0.000 0.480 11 R N 2.088 122.530 120.500 -0.097 0.000 2.490 11 R HA 0.560 4.900 4.340 -0.000 0.000 0.280 11 R C 1.209 177.517 176.300 0.015 0.000 1.077 11 R CA 0.660 56.722 56.100 -0.064 0.000 1.065 11 R CB 0.558 30.771 30.300 -0.145 0.000 1.003 11 R HN 0.414 nan 8.270 nan 0.000 0.470 12 T N -1.558 113.018 114.554 0.038 0.000 2.828 12 T HA 0.082 4.431 4.350 -0.000 0.000 0.290 12 T C 0.548 175.261 174.700 0.021 0.000 1.019 12 T CA -0.763 61.359 62.100 0.037 0.000 1.031 12 T CB 0.731 69.624 68.868 0.041 0.000 1.001 12 T HN 0.405 nan 8.240 nan 0.000 0.531 13 D N 0.424 120.836 120.400 0.020 0.000 2.144 13 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 13 D C 2.073 178.383 176.300 0.016 0.000 0.984 13 D CA 1.046 55.055 54.000 0.015 0.000 0.834 13 D CB -0.105 40.704 40.800 0.014 0.000 0.955 13 D HN 0.601 nan 8.370 nan 0.000 0.465 14 E N 0.777 120.987 120.200 0.018 0.000 2.058 14 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 14 E C 2.160 178.770 176.600 0.017 0.000 0.997 14 E CA 0.815 57.225 56.400 0.017 0.000 0.801 14 E CB -0.416 29.294 29.700 0.017 0.000 0.746 14 E HN 0.491 nan 8.360 nan 0.000 0.450 15 Q N 0.409 120.220 119.800 0.018 0.000 2.084 15 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 15 Q C 2.133 178.144 176.000 0.018 0.000 0.978 15 Q CA 1.264 57.076 55.803 0.015 0.000 0.844 15 Q CB -0.090 28.655 28.738 0.012 0.000 0.898 15 Q HN 0.214 nan 8.270 nan 0.000 0.426 16 K N 0.272 120.683 120.400 0.019 0.000 2.148 16 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 16 K C 2.061 178.701 176.600 0.066 0.000 1.050 16 K CA 0.861 57.173 56.287 0.041 0.000 0.942 16 K CB -0.033 32.475 32.500 0.013 0.000 0.724 16 K HN 0.110 nan 8.250 nan 0.000 0.446 17 R N 0.316 120.839 120.500 0.039 0.000 2.115 17 R HA -0.013 4.326 4.340 -0.000 0.000 0.226 17 R C 2.331 178.645 176.300 0.022 0.000 1.100 17 R CA 1.007 57.127 56.100 0.034 0.000 0.980 17 R CB -0.177 30.135 30.300 0.021 0.000 0.875 17 R HN 0.158 nan 8.270 nan 0.000 0.445 18 A N 1.147 123.976 122.820 0.015 0.000 1.897 18 A HA -0.127 4.192 4.320 -0.000 0.000 0.215 18 A C 2.039 179.616 177.584 -0.013 0.000 1.181 18 A CA 0.844 52.881 52.037 -0.000 0.000 0.620 18 A CB -0.375 18.626 19.000 0.001 0.000 0.821 18 A HN 0.219 nan 8.150 nan 0.000 0.443 19 L N 0.882 122.108 121.223 0.004 0.000 2.017 19 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 19 L C 2.785 179.599 176.870 -0.093 0.000 1.073 19 L CA 2.881 57.711 54.840 -0.017 0.000 0.745 19 L CB -0.652 41.440 42.059 0.055 0.000 0.894 19 L HN 0.499 nan 8.230 nan 0.000 0.432 20 S N -0.499 115.200 115.700 -0.001 0.000 2.368 20 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 20 S C 2.149 176.669 174.600 -0.133 0.000 1.029 20 S CA 0.857 58.998 58.200 -0.098 0.000 0.988 20 S CB -1.072 62.233 63.200 0.175 0.000 0.838 20 S HN 0.525 nan 8.310 nan 0.000 0.462 21 A N 2.076 124.859 122.820 -0.062 0.000 1.883 21 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 21 A C 2.435 179.968 177.584 -0.085 0.000 1.186 21 A CA 1.778 53.781 52.037 -0.057 0.000 0.624 21 A CB -1.836 17.145 19.000 -0.031 0.000 0.822 21 A HN 0.678 nan 8.150 nan 0.000 0.444 22 G N -0.381 108.362 108.800 -0.095 0.000 2.404 22 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 22 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 22 G C 1.576 176.392 174.900 -0.139 0.000 1.174 22 G CA 1.001 46.042 45.100 -0.098 0.000 0.780 22 G HN 0.425 nan 8.290 nan 0.000 0.537 23 L N -0.369 120.718 121.223 -0.227 0.000 2.046 23 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 23 L C 2.782 179.513 176.870 -0.232 0.000 1.077 23 L CA 0.281 54.949 54.840 -0.287 0.000 0.747 23 L CB -0.428 41.303 42.059 -0.546 0.000 0.896 23 L HN 0.118 nan 8.230 nan 0.000 0.432 24 L N -0.267 120.823 121.223 -0.222 0.000 2.046 24 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 24 L C 2.699 179.517 176.870 -0.086 0.000 1.077 24 L CA 1.572 56.332 54.840 -0.133 0.000 0.747 24 L CB -0.893 41.109 42.059 -0.096 0.000 0.896 24 L HN 0.197 nan 8.230 nan 0.000 0.432 25 R N -0.091 120.360 120.500 -0.082 0.000 2.082 25 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 25 R C 2.276 178.544 176.300 -0.053 0.000 1.136 25 R CA 2.534 58.600 56.100 -0.057 0.000 0.935 25 R CB -0.421 29.848 30.300 -0.053 0.000 0.842 25 R HN 0.347 nan 8.270 nan 0.000 0.430 26 V N -0.884 118.991 119.914 -0.066 0.000 2.427 26 V HA -0.156 3.963 4.120 -0.000 0.000 0.248 26 V C 2.309 178.374 176.094 -0.049 0.000 1.051 26 V CA 1.367 63.634 62.300 -0.055 0.000 1.048 26 V CB -0.594 31.193 31.823 -0.059 0.000 0.666 26 V HN 0.229 nan 8.190 nan 0.000 0.456 27 I N 0.882 121.415 120.570 -0.061 0.000 2.286 27 I HA -0.129 4.040 4.170 -0.000 0.000 0.245 27 I C 2.874 178.974 176.117 -0.029 0.000 1.104 27 I CA 1.949 63.222 61.300 -0.045 0.000 1.397 27 I CB -1.156 36.812 38.000 -0.053 0.000 1.072 27 I HN 0.505 nan 8.210 nan 0.000 0.417 28 S N 0.902 116.583 115.700 -0.031 0.000 2.359 28 S HA -0.250 4.220 4.470 -0.000 0.000 0.223 28 S C 1.887 176.477 174.600 -0.016 0.000 1.039 28 S CA 1.858 60.047 58.200 -0.019 0.000 1.042 28 S CB -0.157 63.031 63.200 -0.020 0.000 0.915 28 S HN 0.465 nan 8.310 nan 0.000 0.439 29 E N 0.660 120.848 120.200 -0.021 0.000 2.070 29 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 29 E C 2.395 178.987 176.600 -0.014 0.000 1.004 29 E CA 1.260 57.650 56.400 -0.017 0.000 0.805 29 E CB -0.342 29.346 29.700 -0.020 0.000 0.744 29 E HN 0.651 nan 8.360 nan 0.000 0.451 30 A N 0.995 123.806 122.820 -0.016 0.000 1.897 30 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 30 A C 2.401 179.980 177.584 -0.008 0.000 1.181 30 A CA 1.875 53.904 52.037 -0.012 0.000 0.620 30 A CB -0.620 18.371 19.000 -0.015 0.000 0.821 30 A HN 0.383 nan 8.150 nan 0.000 0.443 31 T N -5.000 109.549 114.554 -0.007 0.000 3.057 31 T HA 0.392 4.741 4.350 -0.000 0.000 0.254 31 T C 1.486 176.185 174.700 -0.001 0.000 1.094 31 T CA 1.152 63.251 62.100 -0.003 0.000 1.088 31 T CB 0.139 69.007 68.868 0.001 0.000 0.934 31 T HN 1.674 nan 8.240 nan 0.000 0.497 32 G N 1.355 110.153 108.800 -0.003 0.000 2.162 32 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 32 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 32 G C -0.164 174.737 174.900 0.001 0.000 0.976 32 G CA 0.080 45.179 45.100 -0.002 0.000 0.655 32 G HN 0.600 nan 8.290 nan 0.000 0.533 33 E N 1.578 121.780 120.200 0.002 0.000 2.313 33 E HA 0.322 4.672 4.350 -0.000 0.000 0.276 33 E C -2.067 174.537 176.600 0.006 0.000 1.031 33 E CA -1.665 54.739 56.400 0.007 0.000 0.857 33 E CB 1.352 31.059 29.700 0.012 0.000 1.040 33 E HN 0.255 nan 8.360 nan 0.000 0.408 34 P HA 0.072 nan 4.420 nan 0.000 0.269 34 P C 0.431 177.738 177.300 0.012 0.000 1.209 34 P CA -0.010 63.095 63.100 0.008 0.000 0.776 34 P CB 0.827 32.533 31.700 0.011 0.000 0.876 35 R N 1.322 121.826 120.500 0.007 0.000 2.139 35 R HA -0.196 4.143 4.340 -0.000 0.000 0.243 35 R C 1.731 178.045 176.300 0.023 0.000 1.145 35 R CA 1.749 57.853 56.100 0.007 0.000 0.976 35 R CB -0.390 29.910 30.300 -0.001 0.000 0.866 35 R HN 0.533 nan 8.270 nan 0.000 0.449 36 E N 0.115 120.331 120.200 0.027 0.000 2.333 36 E HA -0.105 4.244 4.350 -0.000 0.000 0.198 36 E C 0.692 177.325 176.600 0.055 0.000 1.007 36 E CA 0.766 57.190 56.400 0.040 0.000 0.845 36 E CB 0.001 29.721 29.700 0.032 0.000 0.766 36 E HN 0.251 nan 8.360 nan 0.000 0.507 37 N N -0.185 118.544 118.700 0.049 0.000 2.268 37 N HA 0.155 4.895 4.740 -0.000 0.000 0.204 37 N C -0.657 174.901 175.510 0.079 0.000 1.124 37 N CA 0.158 53.243 53.050 0.058 0.000 0.838 37 N CB 0.536 39.047 38.487 0.039 0.000 0.994 37 N HN 0.126 nan 8.380 nan 0.000 0.489 38 I N 1.034 121.657 120.570 0.087 0.000 2.405 38 I HA 0.208 4.378 4.170 -0.000 0.000 0.280 38 I C -0.540 175.674 176.117 0.160 0.000 1.027 38 I CA -0.933 60.426 61.300 0.100 0.000 1.161 38 I CB 0.659 38.681 38.000 0.037 0.000 1.300 38 I HN -0.102 nan 8.210 nan 0.000 0.463 39 F N 7.750 127.741 119.950 0.068 0.000 2.429 39 F HA 0.452 4.978 4.527 -0.001 0.000 0.348 39 F C -0.925 174.988 175.800 0.189 0.000 1.109 39 F CA -0.081 57.977 58.000 0.097 0.000 1.232 39 F CB 0.673 39.710 39.000 0.062 0.000 1.157 39 F HN 0.286 nan 8.300 nan 0.000 0.564 40 F N 7.007 126.419 119.950 -0.896 0.000 2.561 40 F HA 0.612 5.138 4.527 -0.000 0.000 0.313 40 F C -1.990 173.277 175.800 -0.888 0.000 1.126 40 F CA -1.286 56.324 58.000 -0.649 0.000 0.918 40 F CB 1.346 40.161 39.000 -0.309 0.000 1.199 40 F HN 0.358 nan 8.300 nan 0.000 0.444 41 V N 7.852 127.222 119.914 -0.907 0.000 2.588 41 V HA 0.583 4.703 4.120 -0.000 0.000 0.304 41 V C -0.886 174.726 176.094 -0.804 0.000 1.042 41 V CA -0.638 61.206 62.300 -0.760 0.000 0.877 41 V CB 1.799 33.485 31.823 -0.229 0.000 0.996 41 V HN 0.692 nan 8.190 nan 0.000 0.425 42 I N 7.195 127.318 120.570 -0.746 0.000 2.365 42 I HA 0.534 4.704 4.170 -0.000 0.000 0.291 42 I C 0.211 176.182 176.117 -0.243 0.000 1.004 42 I CA -0.362 60.659 61.300 -0.464 0.000 1.311 42 I CB 1.199 38.961 38.000 -0.397 0.000 1.401 42 I HN 0.484 nan 8.210 nan 0.000 0.491 43 R N 5.876 126.285 120.500 -0.153 0.000 2.360 43 R HA 0.443 4.782 4.340 -0.000 0.000 0.318 43 R C -0.908 175.325 176.300 -0.112 0.000 0.950 43 R CA -0.653 55.386 56.100 -0.100 0.000 0.837 43 R CB 1.611 31.882 30.300 -0.049 0.000 1.165 43 R HN 0.577 nan 8.270 nan 0.000 0.458 44 E N 0.953 121.018 120.200 -0.225 0.000 2.214 44 E HA 0.601 4.951 4.350 -0.000 0.000 0.274 44 E C -0.132 176.123 176.600 -0.576 0.000 0.977 44 E CA -0.772 55.327 56.400 -0.501 0.000 0.827 44 E CB 2.145 31.323 29.700 -0.870 0.000 1.130 44 E HN 0.683 nan 8.360 nan 0.000 0.394 45 G N 0.337 108.868 108.800 -0.448 0.000 2.684 45 G HA2 0.368 4.328 3.960 -0.000 0.000 0.290 45 G HA3 0.368 4.328 3.960 -0.000 0.000 0.290 45 G C -0.736 174.315 174.900 0.252 0.000 1.425 45 G CA -0.751 44.325 45.100 -0.040 0.000 0.822 45 G HN 0.484 nan 8.290 nan 0.000 0.482 46 S N -0.629 115.319 115.700 0.414 0.000 2.600 46 S HA 0.444 4.914 4.470 -0.000 0.000 0.265 46 S C 1.791 176.616 174.600 0.375 0.000 1.325 46 S CA 0.436 58.871 58.200 0.391 0.000 1.002 46 S CB 1.275 64.643 63.200 0.280 0.000 0.921 46 S HN 1.567 nan 8.310 nan 0.000 0.554 47 G N 0.655 109.633 108.800 0.297 0.000 2.469 47 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.219 47 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.219 47 G C 1.132 176.231 174.900 0.331 0.000 1.150 47 G CA 0.939 46.212 45.100 0.289 0.000 0.763 47 G HN 0.740 nan 8.290 nan 0.000 0.561 48 I N 1.327 122.052 120.570 0.259 0.000 2.530 48 I HA -0.105 4.065 4.170 -0.000 0.000 0.257 48 I C 1.631 177.934 176.117 0.310 0.000 1.179 48 I CA 0.907 62.367 61.300 0.265 0.000 1.440 48 I CB -0.165 37.917 38.000 0.136 0.000 1.087 48 I HN 0.002 nan 8.210 nan 0.000 0.440 49 N N -0.256 118.567 118.700 0.203 0.000 2.515 49 N HA 0.021 4.760 4.740 -0.000 0.000 0.185 49 N C -0.501 174.818 175.510 -0.318 0.000 1.109 49 N CA 0.518 53.544 53.050 -0.040 0.000 0.903 49 N CB -0.101 38.293 38.487 -0.156 0.000 0.969 49 N HN 0.222 nan 8.380 nan 0.000 0.450 50 F N -0.135 119.827 119.950 0.020 0.000 2.467 50 F HA 0.414 4.941 4.527 -0.001 0.000 0.336 50 F C -0.047 175.677 175.800 -0.128 0.000 1.123 50 F CA -0.969 57.005 58.000 -0.044 0.000 0.964 50 F CB 1.611 40.603 39.000 -0.013 0.000 1.136 50 F HN -0.389 nan 8.300 nan 0.000 0.447 51 V N 2.701 122.570 119.914 -0.073 0.000 2.378 51 V HA 0.495 4.615 4.120 -0.000 0.000 0.288 51 V C -0.770 175.302 176.094 -0.036 0.000 1.016 51 V CA -0.618 61.578 62.300 -0.173 0.000 0.840 51 V CB 1.414 33.022 31.823 -0.358 0.000 0.994 51 V HN 0.639 nan 8.190 nan 0.000 0.431 52 E N 3.187 123.401 120.200 0.023 0.000 2.224 52 E HA 0.466 4.816 4.350 -0.000 0.000 0.265 52 E C 0.110 176.778 176.600 0.112 0.000 0.878 52 E CA -0.456 55.971 56.400 0.044 0.000 0.759 52 E CB 0.566 30.336 29.700 0.116 0.000 1.164 52 E HN 0.671 nan 8.360 nan 0.000 0.414 53 H N 3.139 122.215 119.070 0.010 0.000 2.741 53 H HA -0.228 4.328 4.556 -0.000 0.000 0.305 53 H C 0.794 176.128 175.328 0.009 0.000 1.169 53 H CA 1.280 57.334 56.048 0.010 0.000 1.144 53 H CB -1.257 28.514 29.762 0.015 0.000 1.397 53 H HN 0.996 nan 8.280 nan 0.000 0.409 54 G N 0.095 108.930 108.800 0.057 0.000 2.155 54 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.257 54 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.257 54 G C -0.003 174.929 174.900 0.053 0.000 0.983 54 G CA 0.818 45.941 45.100 0.040 0.000 0.676 54 G HN 0.595 nan 8.290 nan 0.000 0.528 55 E N -0.244 119.993 120.200 0.062 0.000 2.293 55 E HA 0.330 4.680 4.350 -0.000 0.000 0.270 55 E C -0.480 176.167 176.600 0.079 0.000 0.879 55 E CA -0.939 55.518 56.400 0.094 0.000 0.756 55 E CB 1.243 31.006 29.700 0.105 0.000 1.208 55 E HN 0.421 nan 8.360 nan 0.000 0.428 56 H N 2.221 121.336 119.070 0.075 0.000 2.848 56 H HA 0.135 4.691 4.556 -0.000 0.000 0.341 56 H C 0.098 175.487 175.328 0.101 0.000 1.060 56 H CA 0.392 56.494 56.048 0.090 0.000 1.444 56 H CB 0.731 30.536 29.762 0.071 0.000 1.446 56 H HN 0.224 nan 8.280 nan 0.000 0.583 57 L N 5.491 126.849 121.223 0.224 0.000 2.399 57 L HA 0.238 4.578 4.340 -0.000 0.000 0.266 57 L C -1.768 175.201 176.870 0.166 0.000 1.114 57 L CA -1.928 53.016 54.840 0.173 0.000 0.804 57 L CB 0.812 42.964 42.059 0.154 0.000 1.146 57 L HN 0.425 nan 8.230 nan 0.000 0.451 58 P HA 0.071 nan 4.420 nan 0.000 0.276 58 P C -1.074 176.299 177.300 0.122 0.000 1.252 58 P CA -0.570 62.593 63.100 0.104 0.000 0.802 58 P CB 0.597 32.337 31.700 0.067 0.000 1.035 59 D N 0.361 120.832 120.400 0.119 0.000 2.493 59 D HA -0.058 4.581 4.640 -0.000 0.000 0.240 59 D C 0.003 176.387 176.300 0.139 0.000 1.142 59 D CA 0.676 54.761 54.000 0.143 0.000 0.872 59 D CB 0.078 40.952 40.800 0.124 0.000 1.173 59 D HN 0.350 nan 8.370 nan 0.000 0.467 60 Y N 2.149 122.470 120.300 0.034 0.000 2.526 60 Y HA 0.153 4.702 4.550 -0.000 0.000 0.330 60 Y C -0.396 175.515 175.900 0.018 0.000 1.156 60 Y CA 0.062 58.168 58.100 0.010 0.000 1.419 60 Y CB 0.557 39.009 38.460 -0.013 0.000 1.250 60 Y HN 0.034 nan 8.280 nan 0.000 0.540 61 V N 9.214 128.852 119.914 -0.460 0.000 2.376 61 V HA 0.326 4.446 4.120 -0.000 0.000 0.287 61 V C -1.849 173.902 176.094 -0.570 0.000 1.015 61 V CA -1.465 60.633 62.300 -0.336 0.000 0.834 61 V CB 0.944 32.653 31.823 -0.190 0.000 1.001 61 V HN 0.785 nan 8.190 nan 0.000 0.428 62 P HA 0.000 nan 4.420 nan 0.000 0.000 62 P CA 0.000 62.979 63.100 -0.202 0.000 0.000 62 P CB 0.000 31.733 31.700 0.055 0.000 0.000