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 2pei_1_J DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAXXL ENKELVLRIL TVRENLAEGV LEFLPEXVLS QIKQSNGNHR DATA SEQUENCE RSLLER 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 -0.001 0.000 0.967 3 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 3 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 4 K N 1.493 122.011 120.400 0.197 0.000 2.044 4 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 4 K C 1.769 178.414 176.600 0.075 0.000 1.049 4 K CA 2.597 58.949 56.287 0.108 0.000 0.927 4 K CB -1.690 30.852 32.500 0.070 0.000 0.713 4 K HN 0.366 nan 8.250 nan 0.000 0.443 5 K N 0.410 120.844 120.400 0.057 0.000 2.155 5 K HA 0.166 4.486 4.320 -0.000 0.000 0.203 5 K C 2.472 179.100 176.600 0.047 0.000 1.052 5 K CA 1.379 57.689 56.287 0.038 0.000 0.948 5 K CB -0.828 31.682 32.500 0.017 0.000 0.728 5 K HN 0.286 nan 8.250 nan 0.000 0.448 6 V N 0.862 120.819 119.914 0.071 0.000 2.358 6 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 6 V C 2.926 179.057 176.094 0.062 0.000 1.047 6 V CA 1.713 64.057 62.300 0.073 0.000 1.035 6 V CB -0.587 31.305 31.823 0.115 0.000 0.658 6 V HN 0.655 nan 8.190 nan 0.000 0.452 7 A N -0.463 122.401 122.820 0.073 0.000 1.865 7 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 7 A C 2.354 179.959 177.584 0.035 0.000 1.191 7 A CA 2.100 54.164 52.037 0.046 0.000 0.623 7 A CB -0.547 18.480 19.000 0.045 0.000 0.826 7 A HN 0.434 nan 8.150 nan 0.000 0.444 8 K N -0.626 119.796 120.400 0.038 0.000 2.074 8 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 8 K C 2.015 178.632 176.600 0.027 0.000 1.048 8 K CA 2.009 58.314 56.287 0.030 0.000 0.926 8 K CB -0.161 32.356 32.500 0.028 0.000 0.713 8 K HN 0.665 nan 8.250 nan 0.000 0.444 9 E N -0.947 119.269 120.200 0.027 0.000 2.112 9 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 9 E C 1.805 178.417 176.600 0.020 0.000 0.979 9 E CA 1.116 57.530 56.400 0.022 0.000 0.814 9 E CB 0.229 29.941 29.700 0.020 0.000 0.762 9 E HN 0.262 nan 8.360 nan 0.000 0.460 10 T N 0.594 115.160 114.554 0.020 0.000 2.777 10 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 10 T C 1.927 176.639 174.700 0.019 0.000 1.040 10 T CA 1.143 63.251 62.100 0.013 0.000 1.141 10 T CB -0.152 68.722 68.868 0.011 0.000 0.868 10 T HN 0.203 nan 8.240 nan 0.000 0.444 11 A N 1.081 123.915 122.820 0.024 0.000 1.930 11 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 11 A C 2.276 179.882 177.584 0.036 0.000 1.175 11 A CA 0.966 53.020 52.037 0.029 0.000 0.627 11 A CB -0.740 18.275 19.000 0.025 0.000 0.815 11 A HN 0.504 nan 8.150 nan 0.000 0.443 12 I N -0.517 120.073 120.570 0.033 0.000 2.361 12 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 12 I C 2.513 178.657 176.117 0.046 0.000 1.133 12 I CA 1.664 62.986 61.300 0.037 0.000 1.413 12 I CB -0.370 37.648 38.000 0.031 0.000 1.073 12 I HN 0.271 nan 8.210 nan 0.000 0.424 13 T N 0.978 115.556 114.554 0.041 0.000 2.732 13 T HA -0.070 4.280 4.350 -0.000 0.000 0.261 13 T C 1.975 176.729 174.700 0.090 0.000 1.040 13 T CA 0.950 63.078 62.100 0.048 0.000 1.145 13 T CB -0.255 68.622 68.868 0.014 0.000 0.866 13 T HN 0.200 nan 8.240 nan 0.000 0.427 14 L N 1.070 122.339 121.223 0.076 0.000 2.051 14 L HA -0.253 4.087 4.340 -0.000 0.000 0.214 14 L C 2.907 179.868 176.870 0.151 0.000 1.076 14 L CA 1.703 56.617 54.840 0.124 0.000 0.758 14 L CB -0.517 41.590 42.059 0.080 0.000 0.890 14 L HN 0.395 nan 8.230 nan 0.000 0.433 15 Q N -0.526 119.334 119.800 0.100 0.000 2.030 15 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 15 Q C 2.274 178.330 176.000 0.094 0.000 0.986 15 Q CA 2.438 58.291 55.803 0.085 0.000 0.843 15 Q CB -0.059 28.716 28.738 0.062 0.000 0.904 15 Q HN 0.389 nan 8.270 nan 0.000 0.420 16 S N -0.464 115.294 115.700 0.096 0.000 2.370 16 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 16 S C 1.522 176.196 174.600 0.124 0.000 1.033 16 S CA 1.286 59.540 58.200 0.090 0.000 1.011 16 S CB -0.507 62.739 63.200 0.076 0.000 0.852 16 S HN 0.510 nan 8.310 nan 0.000 0.457 17 Y N 2.094 122.426 120.300 0.052 0.000 2.163 17 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 17 Y C 1.883 177.868 175.900 0.143 0.000 1.136 17 Y CA 1.260 59.416 58.100 0.093 0.000 1.147 17 Y CB -0.406 38.088 38.460 0.056 0.000 0.987 17 Y HN 0.150 nan 8.280 nan 0.000 0.509 18 L N -1.071 120.212 121.223 0.100 0.000 2.131 18 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 18 L C 2.214 179.061 176.870 -0.038 0.000 1.092 18 L CA 1.657 56.505 54.840 0.013 0.000 0.759 18 L CB -0.915 41.187 42.059 0.071 0.000 0.903 18 L HN 0.212 nan 8.230 nan 0.000 0.435 19 T N -1.078 113.475 114.554 -0.002 0.000 2.737 19 T HA -0.243 4.107 4.350 -0.000 0.000 0.265 19 T C 1.697 176.354 174.700 -0.071 0.000 1.038 19 T CA 1.500 63.592 62.100 -0.013 0.000 1.144 19 T CB -0.385 68.495 68.868 0.020 0.000 0.866 19 T HN 0.380 nan 8.240 nan 0.000 0.434 20 Y N 2.069 122.249 120.300 -0.201 0.000 2.128 20 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 20 Y C 2.633 178.384 175.900 -0.249 0.000 1.154 20 Y CA 1.753 59.702 58.100 -0.253 0.000 1.149 20 Y CB -0.534 37.753 38.460 -0.289 0.000 0.976 20 Y HN 0.057 nan 8.280 nan 0.000 0.505 21 Q N 0.686 120.193 119.800 -0.489 0.000 2.170 21 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 21 Q C 2.239 178.041 176.000 -0.329 0.000 0.976 21 Q CA 1.782 57.284 55.803 -0.502 0.000 0.858 21 Q CB -0.586 27.959 28.738 -0.322 0.000 0.907 21 Q HN 0.622 nan 8.270 nan 0.000 0.433 22 A N -1.094 121.596 122.820 -0.217 0.000 1.898 22 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 22 A C 2.150 179.661 177.584 -0.122 0.000 1.183 22 A CA 1.205 53.167 52.037 -0.125 0.000 0.622 22 A CB -0.522 18.442 19.000 -0.059 0.000 0.824 22 A HN 0.232 nan 8.150 nan 0.000 0.444 23 V N 0.163 119.991 119.914 -0.144 0.000 2.594 23 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 23 V C 2.560 178.570 176.094 -0.140 0.000 1.069 23 V CA 2.172 64.421 62.300 -0.085 0.000 1.082 23 V CB -0.855 30.942 31.823 -0.043 0.000 0.680 23 V HN 0.639 nan 8.190 nan 0.000 0.469 24 R N -0.415 119.913 120.500 -0.286 0.000 2.057 24 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 24 R C 2.283 178.496 176.300 -0.145 0.000 1.136 24 R CA 1.313 57.253 56.100 -0.266 0.000 0.952 24 R CB -0.297 29.740 30.300 -0.438 0.000 0.848 24 R HN 0.374 nan 8.270 nan 0.000 0.430 25 L N 1.190 122.331 121.223 -0.138 0.000 2.042 25 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 25 L C 2.128 178.968 176.870 -0.049 0.000 1.076 25 L CA 1.624 56.415 54.840 -0.080 0.000 0.749 25 L CB -0.317 41.698 42.059 -0.072 0.000 0.893 25 L HN 0.269 nan 8.230 nan 0.000 0.432 26 I N -1.997 118.547 120.570 -0.043 0.000 2.226 26 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 26 I C 2.572 178.686 176.117 -0.005 0.000 1.100 26 I CA 1.363 62.653 61.300 -0.017 0.000 1.374 26 I CB -0.336 37.662 38.000 -0.003 0.000 1.057 26 I HN 0.178 nan 8.210 nan 0.000 0.413 27 S N -0.239 115.455 115.700 -0.009 0.000 2.383 27 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 27 S C 1.942 176.543 174.600 0.002 0.000 1.026 27 S CA 1.296 59.502 58.200 0.010 0.000 0.981 27 S CB -0.076 63.129 63.200 0.009 0.000 0.818 27 S HN 0.376 nan 8.310 nan 0.000 0.472 28 Q N 0.623 120.414 119.800 -0.015 0.000 2.014 28 Q HA -0.212 4.128 4.340 -0.000 0.000 0.207 28 Q C 2.387 178.384 176.000 -0.005 0.000 0.993 28 Q CA 2.119 57.916 55.803 -0.011 0.000 0.850 28 Q CB -0.211 28.514 28.738 -0.021 0.000 0.916 28 Q HN 0.561 nan 8.270 nan 0.000 0.417 29 Q N -0.090 119.705 119.800 -0.008 0.000 2.077 29 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 29 Q C 1.841 177.842 176.000 0.001 0.000 0.989 29 Q CA 1.323 57.123 55.803 -0.005 0.000 0.853 29 Q CB -0.152 28.581 28.738 -0.008 0.000 0.907 29 Q HN 0.395 nan 8.270 nan 0.000 0.418 30 L N 0.417 121.644 121.223 0.007 0.000 2.610 30 L HA -0.021 4.319 4.340 -0.000 0.000 0.232 30 L C 2.033 178.914 176.870 0.018 0.000 1.149 30 L CA 0.535 55.383 54.840 0.013 0.000 0.872 30 L CB -0.299 41.774 42.059 0.023 0.000 0.992 30 L HN 0.243 nan 8.230 nan 0.000 0.447 31 S N -1.467 114.243 115.700 0.016 0.000 2.503 31 S HA 0.012 4.482 4.470 -0.000 0.000 0.215 31 S C 1.752 176.358 174.600 0.011 0.000 1.003 31 S CA 0.576 58.786 58.200 0.017 0.000 0.910 31 S CB 0.045 63.256 63.200 0.018 0.000 0.790 31 S HN 0.416 nan 8.310 nan 0.000 0.514 32 E N 0.888 121.091 120.200 0.006 0.000 2.489 32 E HA 0.250 4.600 4.350 -0.000 0.000 0.193 32 E C 1.517 178.118 176.600 0.002 0.000 1.057 32 E CA 0.938 57.340 56.400 0.003 0.000 0.866 32 E CB -0.792 28.909 29.700 0.001 0.000 0.916 32 E HN 0.635 nan 8.360 nan 0.000 0.500 33 T N -0.433 114.123 114.554 0.003 0.000 3.393 33 T HA 0.151 4.501 4.350 -0.000 0.000 0.231 33 T C 0.145 174.845 174.700 0.000 0.000 0.983 33 T CA 0.512 62.612 62.100 -0.001 0.000 1.272 33 T CB 0.278 69.144 68.868 -0.004 0.000 1.214 33 T HN 0.307 nan 8.240 nan 0.000 0.368 34 N N 1.684 120.386 118.700 0.003 0.000 2.841 34 N HA 0.350 5.090 4.740 -0.000 0.000 0.257 34 N C -2.489 173.031 175.510 0.017 0.000 1.396 34 N CA -2.101 50.950 53.050 0.003 0.000 0.823 34 N CB 1.450 39.932 38.487 -0.009 0.000 1.162 34 N HN -0.036 nan 8.380 nan 0.000 0.503 35 P HA -0.095 nan 4.420 nan 0.000 0.217 35 P C 1.356 178.687 177.300 0.051 0.000 1.151 35 P CA 1.288 64.408 63.100 0.034 0.000 0.849 35 P CB 0.131 31.847 31.700 0.028 0.000 0.787 36 G N -0.410 108.415 108.800 0.042 0.000 2.469 36 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 36 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 36 G C 1.729 176.685 174.900 0.093 0.000 1.150 36 G CA 1.089 46.223 45.100 0.056 0.000 0.763 36 G HN 0.285 nan 8.290 nan 0.000 0.561 37 Q N 0.141 119.979 119.800 0.064 0.000 2.083 37 Q HA 0.248 4.588 4.340 -0.000 0.000 0.198 37 Q C 2.774 178.880 176.000 0.177 0.000 0.969 37 Q CA 1.570 57.428 55.803 0.092 0.000 0.838 37 Q CB -0.441 28.302 28.738 0.008 0.000 0.900 37 Q HN 0.389 nan 8.270 nan 0.000 0.436 38 A N -0.035 122.856 122.820 0.118 0.000 1.933 38 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 38 A C 2.030 179.692 177.584 0.130 0.000 1.175 38 A CA 1.377 53.481 52.037 0.112 0.000 0.628 38 A CB -0.648 18.392 19.000 0.068 0.000 0.814 38 A HN 0.448 nan 8.150 nan 0.000 0.444 39 I N -2.579 118.068 120.570 0.130 0.000 2.252 39 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 39 I C 2.258 178.473 176.117 0.163 0.000 1.102 39 I CA 1.346 62.718 61.300 0.120 0.000 1.385 39 I CB -0.228 37.831 38.000 0.098 0.000 1.064 39 I HN 0.706 nan 8.210 nan 0.000 0.414 40 W N 0.624 121.948 121.300 0.041 0.000 2.421 40 W HA -0.205 4.455 4.660 -0.000 0.000 0.270 40 W C 1.986 178.561 176.519 0.093 0.000 1.233 40 W CA 1.029 58.407 57.345 0.054 0.000 1.226 40 W CB 0.138 29.611 29.460 0.022 0.000 1.121 40 W HN 0.113 nan 8.180 nan 0.000 0.579 41 L N 0.096 121.445 121.223 0.210 0.000 2.298 41 L HA 0.367 4.707 4.340 -0.000 0.000 0.209 41 L C 2.384 179.310 176.870 0.093 0.000 1.084 41 L CA 2.028 56.942 54.840 0.123 0.000 0.816 41 L CB -1.025 41.177 42.059 0.238 0.000 0.967 41 L HN -0.015 nan 8.230 nan 0.000 0.460 42 G N -1.061 107.786 108.800 0.077 0.000 2.448 42 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 42 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 42 G C 1.304 176.215 174.900 0.019 0.000 1.135 42 G CA 0.891 46.028 45.100 0.062 0.000 0.784 42 G HN 0.483 nan 8.290 nan 0.000 0.543 43 E N 0.156 120.334 120.200 -0.037 0.000 2.364 43 E HA 0.233 4.583 4.350 -0.000 0.000 0.196 43 E C 1.818 178.314 176.600 -0.174 0.000 0.990 43 E CA 0.202 56.546 56.400 -0.093 0.000 0.886 43 E CB -0.489 29.158 29.700 -0.088 0.000 0.866 43 E HN 0.482 nan 8.360 nan 0.000 0.493 44 F N 0.825 120.513 119.950 -0.436 0.000 2.367 44 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 44 F C 2.296 178.011 175.800 -0.141 0.000 1.094 44 F CA 1.512 59.233 58.000 -0.464 0.000 1.409 44 F CB 0.360 38.799 39.000 -0.935 0.000 1.064 44 F HN 0.155 nan 8.300 nan 0.000 0.528 45 S N 0.299 116.094 115.700 0.158 0.000 2.453 45 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 45 S C 2.156 176.787 174.600 0.052 0.000 1.005 45 S CA 1.078 59.426 58.200 0.246 0.000 0.949 45 S CB -0.333 63.016 63.200 0.248 0.000 0.774 45 S HN 0.541 nan 8.310 nan 0.000 0.510 46 K N 1.701 122.074 120.400 -0.046 0.000 1.975 46 K HA 0.090 4.410 4.320 -0.000 0.000 0.210 46 K C 2.289 178.772 176.600 -0.194 0.000 1.041 46 K CA 1.518 57.750 56.287 -0.091 0.000 0.942 46 K CB -1.729 30.720 32.500 -0.085 0.000 0.729 46 K HN 0.347 nan 8.250 nan 0.000 0.439 47 R N 1.545 121.854 120.500 -0.318 0.000 2.276 47 R HA -0.113 4.227 4.340 -0.000 0.000 0.243 47 R C 0.728 176.527 176.300 -0.835 0.000 1.161 47 R CA 1.909 57.694 56.100 -0.525 0.000 1.007 47 R CB -1.121 28.837 30.300 -0.570 0.000 0.867 47 R HN 0.821 nan 8.270 nan 0.000 0.472 48 H N -1.529 117.308 119.070 -0.389 0.000 2.894 48 H HA 0.415 4.971 4.556 -0.000 0.000 0.367 48 H C -2.887 172.425 175.328 -0.027 0.000 1.144 48 H CA -2.609 53.283 56.048 -0.261 0.000 1.180 48 H CB 2.683 32.160 29.762 -0.476 0.000 1.758 48 H HN 0.115 nan 8.280 nan 0.000 0.541 49 P HA 0.255 nan 4.420 nan 0.000 0.296 49 P C 0.720 178.086 177.300 0.109 0.000 1.306 49 P CA -0.448 62.713 63.100 0.102 0.000 0.818 49 P CB 1.613 33.341 31.700 0.048 0.000 0.969 50 I N 2.346 122.894 120.570 -0.038 0.000 3.111 50 I HA -0.201 3.969 4.170 -0.000 0.000 0.272 50 I C 2.480 178.534 176.117 -0.104 0.000 1.268 50 I CA 1.173 62.316 61.300 -0.260 0.000 1.467 50 I CB -0.286 37.457 38.000 -0.428 0.000 1.087 50 I HN 0.346 nan 8.210 nan 0.000 0.467 51 Q N 0.272 120.048 119.800 -0.041 0.000 2.170 51 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 51 Q C 1.069 177.078 176.000 0.015 0.000 0.976 51 Q CA 1.218 57.012 55.803 -0.015 0.000 0.858 51 Q CB -0.534 28.194 28.738 -0.016 0.000 0.907 51 Q HN 0.503 nan 8.270 nan 0.000 0.433 52 E N 0.678 120.899 120.200 0.035 0.000 1.993 52 E HA 0.303 4.652 4.350 -0.000 0.000 0.271 52 E C 0.213 176.866 176.600 0.088 0.000 1.008 52 E CA -0.119 56.314 56.400 0.056 0.000 0.814 52 E CB 1.192 30.928 29.700 0.059 0.000 1.098 52 E HN 0.453 nan 8.360 nan 0.000 0.407 53 S N 2.523 118.270 115.700 0.078 0.000 2.335 53 S HA -0.130 4.340 4.470 -0.000 0.000 0.216 53 S C 1.101 175.787 174.600 0.143 0.000 1.032 53 S CA 0.933 59.196 58.200 0.105 0.000 1.000 53 S CB 0.084 63.330 63.200 0.076 0.000 0.928 53 S HN 0.451 nan 8.310 nan 0.000 0.434 54 D N 1.366 121.823 120.400 0.096 0.000 2.221 54 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 54 D C 1.689 178.036 176.300 0.079 0.000 0.982 54 D CA 0.713 54.762 54.000 0.082 0.000 0.857 54 D CB -0.272 40.562 40.800 0.056 0.000 0.934 54 D HN 0.325 nan 8.370 nan 0.000 0.475 55 L N -0.893 120.380 121.223 0.082 0.000 2.209 55 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 55 L C 2.223 179.123 176.870 0.051 0.000 1.094 55 L CA 0.340 55.209 54.840 0.049 0.000 0.790 55 L CB -0.324 41.757 42.059 0.037 0.000 0.932 55 L HN -0.016 nan 8.230 nan 0.000 0.447 56 Y N 1.073 121.377 120.300 0.007 0.000 2.128 56 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 56 Y C 2.252 178.225 175.900 0.123 0.000 1.154 56 Y CA 1.700 59.841 58.100 0.069 0.000 1.149 56 Y CB -0.117 38.419 38.460 0.127 0.000 0.976 56 Y HN 0.001 nan 8.280 nan 0.000 0.505 57 L N -0.492 120.844 121.223 0.188 0.000 2.109 57 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 57 L C 2.375 179.257 176.870 0.021 0.000 1.086 57 L CA 1.489 56.380 54.840 0.085 0.000 0.760 57 L CB -0.572 41.557 42.059 0.116 0.000 0.910 57 L HN 0.158 nan 8.230 nan 0.000 0.437 58 E N 0.516 120.730 120.200 0.024 0.000 2.051 58 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 58 E C 1.288 177.877 176.600 -0.018 0.000 0.991 58 E CA 0.869 57.271 56.400 0.003 0.000 0.799 58 E CB -0.017 29.685 29.700 0.003 0.000 0.748 58 E HN 0.486 nan 8.360 nan 0.000 0.449 63 E N 0.367 120.621 120.200 0.091 0.000 2.535 63 E HA 0.274 4.624 4.350 -0.000 0.000 0.216 63 E C 0.503 177.035 176.600 -0.114 0.000 0.845 63 E CA 0.704 57.162 56.400 0.096 0.000 1.306 63 E CB 0.711 30.659 29.700 0.413 0.000 1.291 63 E HN 0.236 nan 8.360 nan 0.000 0.635 64 N N -0.239 118.380 118.700 -0.136 0.000 3.029 64 N HA 0.134 4.874 4.740 -0.000 0.000 0.198 64 N C 0.041 175.460 175.510 -0.151 0.000 1.444 64 N CA 0.083 52.988 53.050 -0.243 0.000 0.784 64 N CB 0.259 38.457 38.487 -0.482 0.000 1.539 64 N HN 0.146 nan 8.380 nan 0.000 0.582 65 K N 0.175 120.512 120.400 -0.105 0.000 2.113 65 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 65 K C 1.196 177.755 176.600 -0.069 0.000 1.047 65 K CA 1.443 57.688 56.287 -0.071 0.000 0.928 65 K CB 0.266 32.734 32.500 -0.053 0.000 0.716 65 K HN 0.483 nan 8.250 nan 0.000 0.446 66 E N 0.414 120.562 120.200 -0.086 0.000 2.038 66 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 66 E C 2.008 178.569 176.600 -0.064 0.000 1.000 66 E CA 1.115 57.471 56.400 -0.073 0.000 0.803 66 E CB -0.100 29.548 29.700 -0.086 0.000 0.750 66 E HN 0.127 nan 8.360 nan 0.000 0.448 67 L N 0.631 121.803 121.223 -0.085 0.000 2.141 67 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 67 L C 2.213 179.065 176.870 -0.030 0.000 1.094 67 L CA 1.027 55.833 54.840 -0.058 0.000 0.763 67 L CB -0.140 41.875 42.059 -0.074 0.000 0.908 67 L HN -0.069 nan 8.230 nan 0.000 0.437 68 V N -0.513 119.377 119.914 -0.041 0.000 2.343 68 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 68 V C 2.464 178.559 176.094 0.001 0.000 1.051 68 V CA 1.979 64.270 62.300 -0.015 0.000 1.036 68 V CB -0.480 31.328 31.823 -0.025 0.000 0.654 68 V HN 0.405 nan 8.190 nan 0.000 0.451 69 L N -0.882 120.334 121.223 -0.011 0.000 2.141 69 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 69 L C 2.735 179.604 176.870 -0.002 0.000 1.094 69 L CA 1.403 56.240 54.840 -0.006 0.000 0.763 69 L CB -0.510 41.541 42.059 -0.014 0.000 0.908 69 L HN 0.212 nan 8.230 nan 0.000 0.437 70 R N 0.209 120.705 120.500 -0.006 0.000 2.115 70 R HA -0.079 4.261 4.340 -0.000 0.000 0.226 70 R C 2.271 178.574 176.300 0.007 0.000 1.100 70 R CA 1.072 57.170 56.100 -0.003 0.000 0.980 70 R CB -0.129 30.165 30.300 -0.011 0.000 0.875 70 R HN 0.327 nan 8.270 nan 0.000 0.445 71 I N 0.969 121.551 120.570 0.019 0.000 2.179 71 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 71 I C 2.127 178.261 176.117 0.029 0.000 1.088 71 I CA 1.256 62.575 61.300 0.033 0.000 1.357 71 I CB -0.260 37.784 38.000 0.072 0.000 1.051 71 I HN 0.166 nan 8.210 nan 0.000 0.409 72 L N -0.202 121.038 121.223 0.029 0.000 2.043 72 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 72 L C 2.573 179.454 176.870 0.018 0.000 1.075 72 L CA 1.614 56.469 54.840 0.026 0.000 0.752 72 L CB -1.212 40.860 42.059 0.023 0.000 0.891 72 L HN 0.267 nan 8.230 nan 0.000 0.432 73 T N -0.575 113.986 114.554 0.012 0.000 2.770 73 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 73 T C 2.035 176.740 174.700 0.008 0.000 1.039 73 T CA 1.036 63.141 62.100 0.008 0.000 1.142 73 T CB -0.007 68.863 68.868 0.003 0.000 0.868 73 T HN 0.029 nan 8.240 nan 0.000 0.435 74 V N 2.957 122.874 119.914 0.004 0.000 2.343 74 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 74 V C 2.710 178.805 176.094 0.001 0.000 1.051 74 V CA 2.014 64.313 62.300 -0.000 0.000 1.036 74 V CB -0.692 31.125 31.823 -0.009 0.000 0.654 74 V HN 0.524 nan 8.190 nan 0.000 0.451 75 R N 0.591 121.094 120.500 0.005 0.000 2.075 75 R HA -0.197 4.143 4.340 -0.000 0.000 0.232 75 R C 2.079 178.391 176.300 0.020 0.000 1.126 75 R CA 2.081 58.187 56.100 0.010 0.000 0.963 75 R CB -0.648 29.661 30.300 0.015 0.000 0.858 75 R HN 0.533 nan 8.270 nan 0.000 0.435 76 E N 0.463 120.675 120.200 0.020 0.000 2.118 76 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 76 E C 1.484 178.098 176.600 0.023 0.000 0.992 76 E CA 1.236 57.649 56.400 0.022 0.000 0.804 76 E CB 0.048 29.759 29.700 0.018 0.000 0.741 76 E HN 0.445 nan 8.360 nan 0.000 0.458 77 N N 0.253 118.965 118.700 0.020 0.000 2.135 77 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 77 N C 2.042 177.571 175.510 0.030 0.000 1.027 77 N CA 0.674 53.737 53.050 0.022 0.000 0.849 77 N CB -0.250 38.246 38.487 0.015 0.000 1.002 77 N HN 0.171 nan 8.380 nan 0.000 0.425 78 L N 1.101 122.340 121.223 0.026 0.000 2.012 78 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 78 L C 2.518 179.421 176.870 0.056 0.000 1.073 78 L CA 1.340 56.201 54.840 0.035 0.000 0.748 78 L CB -0.654 41.417 42.059 0.020 0.000 0.891 78 L HN 0.101 nan 8.230 nan 0.000 0.431 79 A N 0.003 122.854 122.820 0.050 0.000 1.884 79 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 79 A C 2.179 179.798 177.584 0.058 0.000 1.197 79 A CA 2.059 54.130 52.037 0.056 0.000 0.637 79 A CB -0.541 18.485 19.000 0.044 0.000 0.827 79 A HN 0.496 nan 8.150 nan 0.000 0.450 80 E N -0.921 119.309 120.200 0.049 0.000 2.274 80 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 80 E C 2.043 178.693 176.600 0.083 0.000 0.996 80 E CA 0.739 57.167 56.400 0.047 0.000 0.840 80 E CB -0.341 29.379 29.700 0.034 0.000 0.772 80 E HN 0.636 nan 8.360 nan 0.000 0.491 81 G N 0.778 109.637 108.800 0.099 0.000 2.443 81 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.219 81 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.219 81 G C 1.570 176.621 174.900 0.252 0.000 1.131 81 G CA 0.562 45.749 45.100 0.145 0.000 0.775 81 G HN 0.144 nan 8.290 nan 0.000 0.547 82 V N -0.743 119.300 119.914 0.215 0.000 3.103 82 V HA 0.178 4.298 4.120 -0.000 0.000 0.229 82 V C 2.314 178.540 176.094 0.220 0.000 1.304 82 V CA -0.050 62.399 62.300 0.248 0.000 1.298 82 V CB -0.052 31.859 31.823 0.147 0.000 1.093 82 V HN 0.116 nan 8.190 nan 0.000 0.489 83 L N 1.704 122.999 121.223 0.120 0.000 1.997 83 L HA -0.294 4.046 4.340 -0.000 0.000 0.227 83 L C 2.914 179.792 176.870 0.014 0.000 1.087 83 L CA 3.079 57.957 54.840 0.063 0.000 0.797 83 L CB -1.486 40.593 42.059 0.034 0.000 0.902 83 L HN 0.595 nan 8.230 nan 0.000 0.441 84 E N -1.200 118.951 120.200 -0.081 0.000 2.147 84 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 84 E C 2.027 178.473 176.600 -0.257 0.000 1.005 84 E CA 2.127 58.389 56.400 -0.230 0.000 0.810 84 E CB -1.341 28.112 29.700 -0.412 0.000 0.736 84 E HN 0.565 nan 8.360 nan 0.000 0.460 85 F N -0.467 119.486 119.950 0.005 0.000 2.558 85 F HA 0.075 4.602 4.527 -0.000 0.000 0.298 85 F C 2.079 177.880 175.800 0.002 0.000 1.119 85 F CA 0.189 58.191 58.000 0.004 0.000 1.451 85 F CB 0.187 39.191 39.000 0.007 0.000 1.091 85 F HN 0.131 nan 8.300 nan 0.000 0.563 86 L N 0.555 121.871 121.223 0.155 0.000 2.027 86 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 86 L C -0.198 176.705 176.870 0.055 0.000 1.074 86 L CA 1.891 56.790 54.840 0.098 0.000 0.745 86 L CB -2.464 39.638 42.059 0.071 0.000 0.898 86 L HN -0.014 nan 8.230 nan 0.000 0.433 87 P HA -0.107 nan 4.420 nan 0.000 0.215 87 P C 0.747 178.055 177.300 0.013 0.000 1.157 87 P CA 1.769 64.873 63.100 0.006 0.000 0.868 87 P CB -0.174 31.518 31.700 -0.014 0.000 0.788 91 L N 1.237 122.456 121.223 -0.007 0.000 2.131 91 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 91 L C 2.365 179.228 176.870 -0.012 0.000 1.092 91 L CA 2.974 57.806 54.840 -0.013 0.000 0.759 91 L CB -0.454 41.595 42.059 -0.017 0.000 0.903 91 L HN 0.439 nan 8.230 nan 0.000 0.435 92 S N -1.299 114.397 115.700 -0.006 0.000 2.368 92 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 92 S C 1.978 176.569 174.600 -0.015 0.000 1.029 92 S CA 1.459 59.655 58.200 -0.007 0.000 0.988 92 S CB -0.198 63.003 63.200 0.001 0.000 0.838 92 S HN 0.689 nan 8.310 nan 0.000 0.462 93 Q N 0.167 119.958 119.800 -0.014 0.000 2.079 93 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 93 Q C 2.173 178.152 176.000 -0.036 0.000 0.974 93 Q CA 1.758 57.547 55.803 -0.023 0.000 0.840 93 Q CB -0.248 28.480 28.738 -0.018 0.000 0.898 93 Q HN 0.594 nan 8.270 nan 0.000 0.430 94 I N 0.695 121.247 120.570 -0.030 0.000 2.286 94 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 94 I C 2.103 178.195 176.117 -0.043 0.000 1.115 94 I CA 1.155 62.434 61.300 -0.034 0.000 1.392 94 I CB -0.167 37.820 38.000 -0.021 0.000 1.065 94 I HN 0.148 nan 8.210 nan 0.000 0.418 95 K N 0.172 120.552 120.400 -0.034 0.000 2.097 95 K HA -0.223 4.097 4.320 -0.000 0.000 0.205 95 K C 2.117 178.688 176.600 -0.049 0.000 1.050 95 K CA 1.228 57.494 56.287 -0.034 0.000 0.938 95 K CB -0.181 32.306 32.500 -0.023 0.000 0.718 95 K HN 0.374 nan 8.250 nan 0.000 0.442 96 Q N 0.594 120.363 119.800 -0.053 0.000 2.079 96 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 96 Q C 2.226 178.159 176.000 -0.112 0.000 0.974 96 Q CA 1.464 57.229 55.803 -0.063 0.000 0.840 96 Q CB 0.043 28.752 28.738 -0.049 0.000 0.898 96 Q HN 0.119 nan 8.270 nan 0.000 0.430 97 S N 0.188 115.800 115.700 -0.146 0.000 2.348 97 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 97 S C 1.626 176.008 174.600 -0.363 0.000 1.033 97 S CA 1.458 59.485 58.200 -0.289 0.000 1.010 97 S CB -0.314 62.753 63.200 -0.222 0.000 0.891 97 S HN 0.468 nan 8.310 nan 0.000 0.442 98 N N 1.241 119.835 118.700 -0.176 0.000 2.060 98 N HA -0.095 4.644 4.740 -0.000 0.000 0.195 98 N C 1.782 177.246 175.510 -0.077 0.000 1.028 98 N CA 1.528 54.523 53.050 -0.093 0.000 0.861 98 N CB -1.260 37.204 38.487 -0.038 0.000 1.029 98 N HN 0.521 nan 8.380 nan 0.000 0.428 99 G N 1.111 109.864 108.800 -0.079 0.000 2.433 99 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 99 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 99 G C 1.491 176.363 174.900 -0.046 0.000 1.186 99 G CA 0.757 45.829 45.100 -0.047 0.000 0.779 99 G HN 0.307 nan 8.290 nan 0.000 0.543 100 N N 0.468 119.110 118.700 -0.097 0.000 2.188 100 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 100 N C 1.884 177.426 175.510 0.054 0.000 1.018 100 N CA 1.156 54.178 53.050 -0.045 0.000 0.858 100 N CB -0.509 37.936 38.487 -0.071 0.000 0.989 100 N HN 0.342 nan 8.380 nan 0.000 0.426 101 H N 0.860 119.930 119.070 0.000 0.000 2.395 101 H HA 0.133 4.689 4.556 -0.000 0.000 0.299 101 H C 2.101 177.430 175.328 0.001 0.000 1.070 101 H CA 0.732 56.781 56.048 0.000 0.000 1.356 101 H CB -0.126 29.636 29.762 -0.000 0.000 1.401 101 H HN 0.164 nan 8.280 nan 0.000 0.524 102 R N 0.450 121.017 120.500 0.112 0.000 2.083 102 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 102 R C 2.541 178.869 176.300 0.047 0.000 1.137 102 R CA 1.242 57.379 56.100 0.062 0.000 0.951 102 R CB -0.033 30.288 30.300 0.035 0.000 0.851 102 R HN 0.200 nan 8.270 nan 0.000 0.434 103 R N -0.463 120.062 120.500 0.041 0.000 2.073 103 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 103 R C 2.455 178.776 176.300 0.036 0.000 1.134 103 R CA 1.761 57.880 56.100 0.031 0.000 0.952 103 R CB -0.351 29.963 30.300 0.024 0.000 0.850 103 R HN 0.143 nan 8.270 nan 0.000 0.433 104 S N 0.217 115.950 115.700 0.054 0.000 2.442 104 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 104 S C 1.659 176.276 174.600 0.028 0.000 1.007 104 S CA 0.920 59.148 58.200 0.046 0.000 0.965 104 S CB 0.014 63.255 63.200 0.069 0.000 0.773 104 S HN 0.244 nan 8.310 nan 0.000 0.504 105 L N 0.505 121.747 121.223 0.032 0.000 2.408 105 L HA 0.500 4.840 4.340 -0.000 0.000 0.215 105 L C 1.240 178.119 176.870 0.015 0.000 1.081 105 L CA 1.114 55.964 54.840 0.018 0.000 0.840 105 L CB -0.145 41.927 42.059 0.022 0.000 1.002 105 L HN 0.330 nan 8.230 nan 0.000 0.468 106 L N -0.533 120.701 121.223 0.018 0.000 2.685 106 L HA 0.322 4.662 4.340 -0.000 0.000 0.233 106 L C 1.818 178.695 176.870 0.011 0.000 1.173 106 L CA 0.429 55.277 54.840 0.013 0.000 0.961 106 L CB -0.789 41.278 42.059 0.014 0.000 1.217 106 L HN 0.338 nan 8.230 nan 0.000 0.478 107 E N 0.830 121.037 120.200 0.012 0.000 2.329 107 E HA 0.300 4.650 4.350 -0.000 0.000 0.189 107 E C 1.654 178.258 176.600 0.006 0.000 0.997 107 E CA 0.496 56.901 56.400 0.009 0.000 1.062 107 E CB -0.297 29.409 29.700 0.010 0.000 1.260 107 E HN 0.287 nan 8.360 nan 0.000 0.490 108 R N 0.000 120.504 120.500 0.006 0.000 2.786 108 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 108 R CA 0.000 56.101 56.100 0.002 0.000 0.921 108 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535