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 3aab_1_B DATA FIRST_RESID 9 DATA SEQUENCE QKRSEELSRG FYELVYPPVD MYEEGGYLVV VADLAGFNKE KIKARVSGQN DATA SEQUENCE ELIIEAEREI TEPGVKYLTQ RPKYVRKVIR LPYNVAKDAE ISGKYENGVL DATA SEQUENCE TIRIPI 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 9 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 9 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 10 K N 0.512 120.910 120.400 -0.003 0.000 2.426 10 K HA 0.862 5.181 4.320 -0.003 0.000 0.251 10 K C -0.134 176.464 176.600 -0.004 0.000 0.941 10 K CA -0.564 55.721 56.287 -0.003 0.000 0.808 10 K CB 1.103 33.603 32.500 0.000 0.000 1.265 10 K HN 0.477 nan 8.250 nan 0.000 0.432 11 R N 0.480 120.976 120.500 -0.006 0.000 2.774 11 R HA 0.180 4.518 4.340 -0.003 0.000 0.269 11 R C 1.151 177.447 176.300 -0.006 0.000 1.068 11 R CA 0.151 56.245 56.100 -0.010 0.000 1.180 11 R CB 0.667 30.957 30.300 -0.016 0.000 1.077 11 R HN 0.778 nan 8.270 nan 0.000 0.513 12 S N 0.396 116.090 115.700 -0.009 0.000 2.383 12 S HA -0.141 4.327 4.470 -0.003 0.000 0.227 12 S C 0.325 174.924 174.600 -0.003 0.000 1.026 12 S CA 1.469 59.666 58.200 -0.005 0.000 0.981 12 S CB -0.109 63.087 63.200 -0.007 0.000 0.818 12 S HN 0.694 nan 8.310 nan 0.000 0.472 13 E N -0.670 119.525 120.200 -0.008 0.000 2.429 13 E HA 0.394 4.742 4.350 -0.003 0.000 0.280 13 E C -1.852 174.740 176.600 -0.013 0.000 1.068 13 E CA -0.984 55.414 56.400 -0.004 0.000 0.837 13 E CB 0.863 30.562 29.700 -0.002 0.000 1.357 13 E HN -0.161 nan 8.360 nan 0.000 0.455 14 E N 0.934 121.132 120.200 -0.002 0.000 2.227 14 E HA 0.373 4.722 4.350 -0.003 0.000 0.268 14 E C -0.040 176.554 176.600 -0.009 0.000 0.990 14 E CA -0.900 55.497 56.400 -0.006 0.000 0.856 14 E CB 1.489 31.202 29.700 0.021 0.000 1.159 14 E HN 0.402 nan 8.360 nan 0.000 0.401 15 L N 1.375 122.574 121.223 -0.040 0.000 2.525 15 L HA 0.014 4.353 4.340 -0.003 0.000 0.278 15 L C 0.803 177.767 176.870 0.156 0.000 1.218 15 L CA 0.542 55.357 54.840 -0.042 0.000 0.878 15 L CB 0.032 41.997 42.059 -0.157 0.000 1.127 15 L HN 0.324 nan 8.230 nan 0.000 0.492 16 S N 1.440 117.265 115.700 0.208 0.000 2.786 16 S HA 0.406 4.874 4.470 -0.003 0.000 0.307 16 S C 1.048 175.835 174.600 0.312 0.000 1.121 16 S CA -0.853 57.471 58.200 0.207 0.000 0.975 16 S CB 1.737 65.015 63.200 0.129 0.000 1.220 16 S HN 0.547 nan 8.310 nan 0.000 0.550 17 R N 0.504 121.118 120.500 0.190 0.000 2.117 17 R HA -0.115 4.224 4.340 -0.003 0.000 0.243 17 R C 2.220 178.641 176.300 0.203 0.000 1.143 17 R CA 1.478 57.680 56.100 0.169 0.000 0.968 17 R CB -0.933 29.412 30.300 0.074 0.000 0.863 17 R HN 0.760 nan 8.270 nan 0.000 0.444 18 G N 0.829 109.730 108.800 0.168 0.000 2.440 18 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.218 18 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.218 18 G C 1.251 176.238 174.900 0.145 0.000 1.154 18 G CA 0.474 45.653 45.100 0.132 0.000 0.767 18 G HN 0.303 nan 8.290 nan 0.000 0.552 19 F N 0.441 120.428 119.950 0.061 0.000 2.134 19 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 19 F C 2.429 178.187 175.800 -0.070 0.000 1.097 19 F CA 1.339 59.318 58.000 -0.036 0.000 1.264 19 F CB -0.140 38.788 39.000 -0.119 0.000 1.001 19 F HN 0.197 nan 8.300 nan 0.000 0.479 20 Y N 0.625 120.986 120.300 0.101 0.000 2.263 20 Y HA -0.106 4.441 4.550 -0.005 0.000 0.292 20 Y C 2.371 178.274 175.900 0.004 0.000 1.130 20 Y CA 1.556 59.672 58.100 0.028 0.000 1.179 20 Y CB -0.641 37.871 38.460 0.086 0.000 0.998 20 Y HN 0.130 nan 8.280 nan 0.000 0.532 21 E N -0.057 120.233 120.200 0.149 0.000 2.160 21 E HA -0.229 4.119 4.350 -0.003 0.000 0.195 21 E C 1.979 178.592 176.600 0.022 0.000 0.991 21 E CA 1.208 57.669 56.400 0.102 0.000 0.810 21 E CB -0.303 29.448 29.700 0.085 0.000 0.742 21 E HN 0.326 nan 8.360 nan 0.000 0.466 22 L N 0.607 121.785 121.223 -0.075 0.000 2.046 22 L HA -0.134 4.205 4.340 -0.003 0.000 0.208 22 L C 2.143 178.908 176.870 -0.175 0.000 1.077 22 L CA 1.527 56.281 54.840 -0.143 0.000 0.747 22 L CB -0.027 41.897 42.059 -0.225 0.000 0.896 22 L HN 0.149 nan 8.230 nan 0.000 0.432 23 V N -4.679 115.085 119.914 -0.250 0.000 3.605 23 V HA 0.197 4.316 4.120 -0.003 0.000 0.284 23 V C 0.697 176.774 176.094 -0.029 0.000 1.386 23 V CA -0.619 61.561 62.300 -0.200 0.000 1.053 23 V CB -1.162 30.439 31.823 -0.369 0.000 0.857 23 V HN 0.227 nan 8.190 nan 0.000 0.436 24 Y N 3.671 123.940 120.300 -0.052 0.000 2.304 24 Y HA 0.660 5.208 4.550 -0.004 0.000 0.327 24 Y C -2.196 173.699 175.900 -0.009 0.000 1.209 24 Y CA -2.279 55.841 58.100 0.034 0.000 1.299 24 Y CB 1.408 39.947 38.460 0.130 0.000 1.249 24 Y HN 0.148 nan 8.280 nan 0.000 0.519 25 P HA 0.239 nan 4.420 nan 0.000 0.281 25 P C -2.881 174.166 177.300 -0.422 0.000 1.264 25 P CA -2.142 60.423 63.100 -0.891 0.000 0.824 25 P CB 0.880 32.169 31.700 -0.686 0.000 1.092 26 P HA 0.124 nan 4.420 nan 0.000 0.276 26 P C -0.721 176.500 177.300 -0.132 0.000 1.230 26 P CA 0.141 63.146 63.100 -0.158 0.000 0.776 26 P CB 0.626 32.274 31.700 -0.086 0.000 0.888 27 V N 3.463 123.327 119.914 -0.083 0.000 2.656 27 V HA 0.302 4.421 4.120 -0.003 0.000 0.307 27 V C -0.330 175.754 176.094 -0.015 0.000 1.051 27 V CA -0.470 61.794 62.300 -0.059 0.000 0.893 27 V CB 2.190 33.970 31.823 -0.072 0.000 0.999 27 V HN 0.445 nan 8.190 nan 0.000 0.426 28 D N 3.863 124.274 120.400 0.019 0.000 2.193 28 D HA 0.584 5.222 4.640 -0.003 0.000 0.244 28 D C -0.435 175.900 176.300 0.058 0.000 1.064 28 D CA -0.102 53.947 54.000 0.080 0.000 0.845 28 D CB 1.914 42.812 40.800 0.164 0.000 1.148 28 D HN 0.506 nan 8.370 nan 0.000 0.464 29 M N 3.754 123.390 119.600 0.060 0.000 2.197 29 M HA 0.428 4.906 4.480 -0.003 0.000 0.301 29 M C -1.906 174.430 176.300 0.060 0.000 0.987 29 M CA -0.592 54.686 55.300 -0.037 0.000 0.921 29 M CB 1.028 33.593 32.600 -0.057 0.000 1.569 29 M HN 0.469 nan 8.290 nan 0.000 0.431 30 Y N 0.890 121.196 120.300 0.010 0.000 2.715 30 Y HA 0.758 5.307 4.550 -0.003 0.000 0.331 30 Y C -1.519 174.410 175.900 0.049 0.000 1.197 30 Y CA -1.254 56.859 58.100 0.022 0.000 1.079 30 Y CB 1.044 39.517 38.460 0.021 0.000 1.298 30 Y HN 0.574 nan 8.280 nan 0.000 0.477 31 E N 0.806 121.190 120.200 0.306 0.000 2.158 31 E HA 0.390 4.739 4.350 -0.003 0.000 0.271 31 E C -1.519 175.281 176.600 0.333 0.000 0.911 31 E CA -0.885 55.654 56.400 0.232 0.000 0.767 31 E CB 2.270 32.078 29.700 0.179 0.000 1.120 31 E HN 0.567 nan 8.360 nan 0.000 0.405 32 E N 2.378 122.756 120.200 0.297 0.000 2.287 32 E HA 0.386 4.735 4.350 -0.003 0.000 0.274 32 E C 0.181 176.902 176.600 0.202 0.000 0.896 32 E CA -0.038 56.523 56.400 0.270 0.000 0.788 32 E CB 1.197 31.133 29.700 0.393 0.000 1.244 32 E HN 0.671 nan 8.360 nan 0.000 0.408 33 G N 3.181 112.057 108.800 0.127 0.000 2.565 33 G HA2 -0.411 3.548 3.960 -0.003 0.000 0.295 33 G HA3 -0.411 3.548 3.960 -0.003 0.000 0.295 33 G C 0.800 175.705 174.900 0.008 0.000 1.165 33 G CA 0.333 45.480 45.100 0.079 0.000 0.977 33 G HN 0.828 nan 8.290 nan 0.000 0.546 34 G N -0.923 107.818 108.800 -0.098 0.000 2.426 34 G HA2 0.392 4.350 3.960 -0.003 0.000 0.214 34 G HA3 0.392 4.350 3.960 -0.003 0.000 0.214 34 G C 0.740 175.465 174.900 -0.290 0.000 1.156 34 G CA 1.156 46.070 45.100 -0.311 0.000 0.802 34 G HN 0.671 nan 8.290 nan 0.000 0.534 35 Y N -0.853 119.458 120.300 0.018 0.000 2.374 35 Y HA 0.537 5.085 4.550 -0.003 0.000 0.322 35 Y C 0.269 176.168 175.900 -0.002 0.000 1.275 35 Y CA -1.144 56.958 58.100 0.003 0.000 1.307 35 Y CB 1.369 39.821 38.460 -0.013 0.000 1.282 35 Y HN -0.107 nan 8.280 nan 0.000 0.509 36 L N 2.570 123.891 121.223 0.163 0.000 2.281 36 L HA 0.486 4.824 4.340 -0.003 0.000 0.285 36 L C -1.297 175.539 176.870 -0.057 0.000 1.074 36 L CA -0.585 54.286 54.840 0.052 0.000 0.817 36 L CB 0.298 42.398 42.059 0.069 0.000 1.168 36 L HN 0.425 nan 8.230 nan 0.000 0.434 37 V N 5.908 125.659 119.914 -0.271 0.000 2.417 37 V HA 0.381 4.500 4.120 -0.003 0.000 0.291 37 V C -0.096 175.703 176.094 -0.492 0.000 1.024 37 V CA -0.614 61.420 62.300 -0.443 0.000 0.861 37 V CB 1.811 33.210 31.823 -0.706 0.000 0.985 37 V HN 0.467 nan 8.190 nan 0.000 0.436 38 V N 5.623 125.372 119.914 -0.275 0.000 2.417 38 V HA 0.527 4.646 4.120 -0.003 0.000 0.291 38 V C -0.288 175.732 176.094 -0.123 0.000 1.024 38 V CA -0.493 61.695 62.300 -0.186 0.000 0.861 38 V CB 1.947 33.697 31.823 -0.121 0.000 0.985 38 V HN 0.623 nan 8.190 nan 0.000 0.436 39 V N 3.997 123.871 119.914 -0.067 0.000 2.487 39 V HA 0.873 4.991 4.120 -0.003 0.000 0.298 39 V C 0.104 176.190 176.094 -0.013 0.000 1.028 39 V CA -0.462 61.836 62.300 -0.004 0.000 0.860 39 V CB 1.706 33.579 31.823 0.082 0.000 0.991 39 V HN 0.987 nan 8.190 nan 0.000 0.427 40 A N 2.989 125.797 122.820 -0.020 0.000 2.371 40 A HA 0.745 5.064 4.320 -0.003 0.000 0.311 40 A C -0.979 176.585 177.584 -0.033 0.000 1.068 40 A CA -0.656 51.345 52.037 -0.059 0.000 0.744 40 A CB 1.115 20.059 19.000 -0.094 0.000 1.239 40 A HN 0.707 nan 8.150 nan 0.000 0.435 41 D N 2.109 122.460 120.400 -0.082 0.000 2.365 41 D HA 0.374 5.012 4.640 -0.003 0.000 0.237 41 D C -0.805 175.468 176.300 -0.046 0.000 1.190 41 D CA 0.377 54.360 54.000 -0.028 0.000 0.867 41 D CB 1.418 42.204 40.800 -0.023 0.000 1.050 41 D HN 0.272 nan 8.370 nan 0.000 0.491 42 L N 2.807 124.126 121.223 0.161 0.000 2.725 42 L HA 0.376 4.714 4.340 -0.003 0.000 0.270 42 L C -0.243 176.972 176.870 0.575 0.000 1.422 42 L CA -0.558 54.464 54.840 0.304 0.000 0.770 42 L CB 0.597 42.699 42.059 0.072 0.000 1.081 42 L HN 0.262 nan 8.230 nan 0.000 0.527 43 A N 0.542 123.676 122.820 0.524 0.000 2.483 43 A HA 0.511 4.830 4.320 -0.003 0.000 0.238 43 A C 1.375 179.215 177.584 0.428 0.000 1.070 43 A CA 0.629 52.901 52.037 0.392 0.000 0.770 43 A CB -0.204 18.941 19.000 0.241 0.000 1.008 43 A HN 1.673 nan 8.150 nan 0.000 0.497 44 G N -0.009 108.963 108.800 0.286 0.000 2.171 44 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.238 44 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.238 44 G C -0.270 174.552 174.900 -0.129 0.000 1.039 44 G CA 0.372 45.502 45.100 0.050 0.000 0.759 44 G HN 0.673 nan 8.290 nan 0.000 0.501 45 F N -0.469 119.601 119.950 0.199 0.000 2.598 45 F HA 0.646 5.171 4.527 -0.003 0.000 0.327 45 F C 0.373 176.252 175.800 0.131 0.000 1.057 45 F CA -1.144 56.922 58.000 0.110 0.000 0.957 45 F CB 1.661 40.672 39.000 0.019 0.000 1.278 45 F HN 0.092 nan 8.300 nan 0.000 0.484 46 N N 0.849 119.690 118.700 0.234 0.000 2.456 46 N HA 0.172 4.911 4.740 -0.003 0.000 0.288 46 N C 0.565 176.119 175.510 0.073 0.000 1.059 46 N CA -0.309 52.834 53.050 0.153 0.000 0.946 46 N CB 1.402 39.945 38.487 0.092 0.000 1.150 46 N HN 0.582 nan 8.380 nan 0.000 0.479 47 K N 1.571 122.014 120.400 0.073 0.000 2.173 47 K HA -0.196 4.122 4.320 -0.003 0.000 0.207 47 K C 0.536 177.115 176.600 -0.035 0.000 1.046 47 K CA 1.636 57.915 56.287 -0.013 0.000 0.929 47 K CB 0.119 32.666 32.500 0.079 0.000 0.720 47 K HN 0.688 nan 8.250 nan 0.000 0.453 48 E N -0.381 119.822 120.200 0.005 0.000 2.427 48 E HA -0.064 4.285 4.350 -0.003 0.000 0.196 48 E C 0.938 177.536 176.600 -0.004 0.000 1.028 48 E CA 0.543 56.944 56.400 0.001 0.000 0.864 48 E CB 0.339 30.048 29.700 0.015 0.000 0.813 48 E HN 0.100 nan 8.360 nan 0.000 0.514 49 K N 0.364 120.766 120.400 0.003 0.000 2.414 49 K HA 0.238 4.556 4.320 -0.003 0.000 0.204 49 K C 0.031 176.612 176.600 -0.032 0.000 1.026 49 K CA 0.012 56.309 56.287 0.016 0.000 1.108 49 K CB 0.941 33.488 32.500 0.079 0.000 0.855 49 K HN 0.117 nan 8.250 nan 0.000 0.517 50 I N 1.945 122.454 120.570 -0.100 0.000 2.331 50 I HA 0.146 4.314 4.170 -0.003 0.000 0.292 50 I C -0.114 175.925 176.117 -0.131 0.000 0.998 50 I CA -0.260 60.930 61.300 -0.183 0.000 1.267 50 I CB 0.935 38.748 38.000 -0.312 0.000 1.386 50 I HN -0.220 nan 8.210 nan 0.000 0.476 51 K N 4.904 125.232 120.400 -0.121 0.000 2.385 51 K HA 0.903 5.221 4.320 -0.003 0.000 0.248 51 K C -1.208 175.340 176.600 -0.087 0.000 0.955 51 K CA -0.802 55.434 56.287 -0.086 0.000 0.816 51 K CB 2.677 35.141 32.500 -0.060 0.000 1.250 51 K HN 0.646 nan 8.250 nan 0.000 0.434 52 A N 1.973 124.752 122.820 -0.068 0.000 2.520 52 A HA 0.834 5.152 4.320 -0.003 0.000 0.298 52 A C -1.486 176.071 177.584 -0.045 0.000 1.051 52 A CA -0.894 51.105 52.037 -0.062 0.000 0.690 52 A CB 1.323 20.284 19.000 -0.066 0.000 1.281 52 A HN 0.856 nan 8.150 nan 0.000 0.402 53 R N -0.222 120.254 120.500 -0.040 0.000 2.687 53 R HA 0.610 4.948 4.340 -0.003 0.000 0.265 53 R C -1.834 174.451 176.300 -0.026 0.000 1.048 53 R CA -0.867 55.215 56.100 -0.029 0.000 0.884 53 R CB 0.841 31.126 30.300 -0.026 0.000 1.258 53 R HN 0.430 nan 8.270 nan 0.000 0.469 54 V N 1.198 121.101 119.914 -0.018 0.000 2.465 54 V HA 0.800 4.918 4.120 -0.003 0.000 0.279 54 V C 0.206 176.292 176.094 -0.013 0.000 1.045 54 V CA 0.542 62.833 62.300 -0.015 0.000 0.938 54 V CB 0.701 32.519 31.823 -0.008 0.000 0.986 54 V HN 1.045 nan 8.190 nan 0.000 0.467 55 S N 1.951 117.642 115.700 -0.014 0.000 2.556 55 S HA 0.720 5.188 4.470 -0.003 0.000 0.271 55 S C 0.857 175.450 174.600 -0.011 0.000 1.135 55 S CA 0.013 58.206 58.200 -0.013 0.000 0.858 55 S CB 1.846 65.037 63.200 -0.015 0.000 1.114 55 S HN 1.762 nan 8.310 nan 0.000 0.468 56 G N -0.401 108.394 108.800 -0.009 0.000 2.507 56 G HA2 0.132 4.090 3.960 -0.003 0.000 0.240 56 G HA3 0.132 4.090 3.960 -0.003 0.000 0.240 56 G C 0.894 175.791 174.900 -0.005 0.000 1.119 56 G CA 2.819 47.914 45.100 -0.008 0.000 0.664 56 G HN 2.574 nan 8.290 nan 0.000 0.516 57 Q N -2.445 117.351 119.800 -0.005 0.000 7.947 57 Q HA -0.132 4.206 4.340 -0.003 0.000 0.369 57 Q C 1.543 177.543 176.000 -0.000 0.000 0.946 57 Q CA 1.615 57.417 55.803 -0.001 0.000 0.540 57 Q CB -1.855 26.883 28.738 0.001 0.000 0.157 57 Q HN 1.804 nan 8.270 nan 0.000 0.899 58 N N 0.821 119.519 118.700 -0.004 0.000 2.325 58 N HA 0.184 4.922 4.740 -0.003 0.000 0.182 58 N C 0.300 175.800 175.510 -0.016 0.000 1.088 58 N CA 0.821 53.867 53.050 -0.006 0.000 0.879 58 N CB 0.661 39.143 38.487 -0.010 0.000 0.983 58 N HN 0.807 nan 8.380 nan 0.000 0.471 59 E N 0.352 120.542 120.200 -0.018 0.000 2.202 59 E HA 0.324 4.673 4.350 -0.003 0.000 0.272 59 E C -1.045 175.539 176.600 -0.026 0.000 0.951 59 E CA -0.813 55.572 56.400 -0.025 0.000 0.813 59 E CB 2.163 31.848 29.700 -0.025 0.000 1.151 59 E HN -0.044 nan 8.360 nan 0.000 0.398 60 L N 4.848 126.051 121.223 -0.034 0.000 2.298 60 L HA 0.491 4.830 4.340 -0.003 0.000 0.284 60 L C -1.031 175.812 176.870 -0.045 0.000 1.013 60 L CA -0.383 54.434 54.840 -0.038 0.000 0.824 60 L CB 0.821 42.854 42.059 -0.043 0.000 1.221 60 L HN 0.660 nan 8.230 nan 0.000 0.418 61 I N 5.957 126.501 120.570 -0.044 0.000 2.354 61 I HA 0.421 4.589 4.170 -0.003 0.000 0.292 61 I C -0.670 175.412 176.117 -0.059 0.000 0.989 61 I CA -0.641 60.630 61.300 -0.048 0.000 1.188 61 I CB 1.578 39.555 38.000 -0.038 0.000 1.342 61 I HN 0.545 nan 8.210 nan 0.000 0.457 62 I N 7.225 127.752 120.570 -0.071 0.000 2.377 62 I HA 0.398 4.566 4.170 -0.003 0.000 0.293 62 I C -0.570 175.489 176.117 -0.097 0.000 0.987 62 I CA -0.496 60.748 61.300 -0.093 0.000 1.185 62 I CB 1.675 39.606 38.000 -0.114 0.000 1.341 62 I HN 0.535 nan 8.210 nan 0.000 0.455 63 E N 4.568 124.703 120.200 -0.109 0.000 2.272 63 E HA 0.823 5.171 4.350 -0.003 0.000 0.269 63 E C -1.311 175.206 176.600 -0.138 0.000 0.877 63 E CA -0.815 55.527 56.400 -0.097 0.000 0.755 63 E CB 2.762 32.427 29.700 -0.058 0.000 1.192 63 E HN 0.703 nan 8.360 nan 0.000 0.422 64 A N 2.667 125.405 122.820 -0.138 0.000 2.604 64 A HA 0.620 4.938 4.320 -0.003 0.000 0.295 64 A C -1.606 176.019 177.584 0.069 0.000 1.067 64 A CA -0.859 51.082 52.037 -0.160 0.000 0.683 64 A CB 1.579 20.218 19.000 -0.601 0.000 1.281 64 A HN 0.682 nan 8.150 nan 0.000 0.407 65 E N 0.501 120.850 120.200 0.249 0.000 2.390 65 E HA 0.799 5.148 4.350 -0.003 0.000 0.277 65 E C -0.808 175.963 176.600 0.286 0.000 0.939 65 E CA -1.072 55.503 56.400 0.292 0.000 0.769 65 E CB 2.053 31.830 29.700 0.127 0.000 1.251 65 E HN 0.922 nan 8.360 nan 0.000 0.450 66 R N -0.728 119.844 120.500 0.121 0.000 2.734 66 R HA 0.691 5.029 4.340 -0.003 0.000 0.271 66 R C -1.088 175.175 176.300 -0.062 0.000 1.021 66 R CA -0.887 55.181 56.100 -0.054 0.000 0.893 66 R CB 0.886 30.966 30.300 -0.367 0.000 1.244 66 R HN 0.603 nan 8.270 nan 0.000 0.464 67 E N 2.162 122.321 120.200 -0.069 0.000 2.249 67 E HA 0.556 4.904 4.350 -0.003 0.000 0.280 67 E C -0.529 176.020 176.600 -0.085 0.000 1.016 67 E CA -0.792 55.574 56.400 -0.057 0.000 0.830 67 E CB 1.031 30.709 29.700 -0.037 0.000 1.081 67 E HN 0.474 nan 8.360 nan 0.000 0.395 68 I N 2.160 122.685 120.570 -0.074 0.000 2.439 68 I HA 0.290 4.458 4.170 -0.003 0.000 0.285 68 I C 0.362 176.446 176.117 -0.056 0.000 1.021 68 I CA -0.786 60.467 61.300 -0.080 0.000 1.091 68 I CB 2.330 40.274 38.000 -0.094 0.000 1.242 68 I HN 0.550 nan 8.210 nan 0.000 0.439 69 T N 4.642 119.165 114.554 -0.051 0.000 2.882 69 T HA 0.250 4.599 4.350 -0.003 0.000 0.287 69 T C 0.070 174.745 174.700 -0.042 0.000 1.014 69 T CA -0.176 61.900 62.100 -0.041 0.000 1.049 69 T CB 0.544 69.391 68.868 -0.035 0.000 1.001 69 T HN 0.580 nan 8.240 nan 0.000 0.525 70 E N 3.499 123.676 120.200 -0.038 0.000 2.969 70 E HA 0.263 4.611 4.350 -0.003 0.000 0.213 70 E C -2.277 174.297 176.600 -0.044 0.000 1.107 70 E CA -1.523 54.851 56.400 -0.042 0.000 1.007 70 E CB 0.743 30.417 29.700 -0.043 0.000 1.326 70 E HN 0.492 nan 8.360 nan 0.000 0.432 71 P HA 0.039 nan 4.420 nan 0.000 0.268 71 P C 0.974 178.248 177.300 -0.042 0.000 1.208 71 P CA 0.270 63.350 63.100 -0.034 0.000 0.777 71 P CB 0.674 32.359 31.700 -0.025 0.000 0.875 72 G N 1.106 109.883 108.800 -0.039 0.000 2.684 72 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.332 72 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.332 72 G C -0.343 174.507 174.900 -0.083 0.000 1.306 72 G CA 0.361 45.434 45.100 -0.046 0.000 1.002 72 G HN 0.617 nan 8.290 nan 0.000 0.545 73 V N 2.428 122.269 119.914 -0.122 0.000 2.472 73 V HA 0.565 4.684 4.120 -0.003 0.000 0.290 73 V C 0.557 176.426 176.094 -0.375 0.000 1.037 73 V CA 0.123 62.277 62.300 -0.242 0.000 0.908 73 V CB 1.516 33.171 31.823 -0.281 0.000 0.985 73 V HN 0.957 nan 8.190 nan 0.000 0.454 74 K N 3.061 123.225 120.400 -0.393 0.000 2.164 74 K HA 0.517 4.835 4.320 -0.003 0.000 0.258 74 K C -0.833 175.471 176.600 -0.492 0.000 0.951 74 K CA -0.473 55.615 56.287 -0.331 0.000 0.844 74 K CB 1.572 33.982 32.500 -0.151 0.000 1.099 74 K HN 0.471 nan 8.250 nan 0.000 0.435 75 Y N 1.450 121.743 120.300 -0.012 0.000 2.638 75 Y HA 0.352 4.903 4.550 0.002 0.000 0.275 75 Y C 0.250 176.144 175.900 -0.009 0.000 1.122 75 Y CA -0.337 57.758 58.100 -0.010 0.000 1.266 75 Y CB 1.008 39.462 38.460 -0.010 0.000 1.317 75 Y HN 0.312 nan 8.280 nan 0.000 0.501 76 L N 0.016 121.313 121.223 0.124 0.000 2.431 76 L HA 0.520 4.858 4.340 -0.003 0.000 0.266 76 L C -0.939 175.944 176.870 0.021 0.000 0.978 76 L CA -0.520 54.358 54.840 0.063 0.000 0.822 76 L CB 2.603 44.695 42.059 0.054 0.000 1.310 76 L HN -0.146 nan 8.230 nan 0.000 0.409 77 T N 1.937 116.498 114.554 0.011 0.000 2.985 77 T HA 0.404 4.753 4.350 -0.003 0.000 0.315 77 T C -0.123 174.574 174.700 -0.005 0.000 1.001 77 T CA -0.179 61.915 62.100 -0.010 0.000 1.016 77 T CB 0.983 69.846 68.868 -0.008 0.000 0.993 77 T HN 0.789 nan 8.240 nan 0.000 0.454 78 Q N 2.360 122.118 119.800 -0.069 0.000 2.313 78 Q HA 0.269 4.607 4.340 -0.003 0.000 0.263 78 Q C 0.357 176.203 176.000 -0.256 0.000 0.820 78 Q CA -0.273 55.455 55.803 -0.124 0.000 0.974 78 Q CB 1.009 29.581 28.738 -0.277 0.000 1.156 78 Q HN 0.535 nan 8.270 nan 0.000 0.517 79 R N 3.384 123.739 120.500 -0.241 0.000 2.449 79 R HA 0.117 4.456 4.340 -0.003 0.000 0.296 79 R C -2.333 173.860 176.300 -0.179 0.000 1.047 79 R CA -1.259 54.675 56.100 -0.278 0.000 1.018 79 R CB -0.046 30.118 30.300 -0.226 0.000 0.962 79 R HN 0.028 nan 8.270 nan 0.000 0.428 80 P HA 0.008 nan 4.420 nan 0.000 0.268 80 P C -0.538 176.761 177.300 -0.002 0.000 1.204 80 P CA 0.047 63.123 63.100 -0.040 0.000 0.768 80 P CB 1.000 32.685 31.700 -0.026 0.000 0.842 81 K N 1.961 122.380 120.400 0.031 0.000 2.166 81 K HA 0.046 4.364 4.320 -0.003 0.000 0.201 81 K C 0.970 177.654 176.600 0.140 0.000 1.052 81 K CA 1.217 57.525 56.287 0.035 0.000 0.969 81 K CB 0.045 32.555 32.500 0.017 0.000 0.761 81 K HN 0.643 nan 8.250 nan 0.000 0.459 82 Y N 0.391 120.776 120.300 0.143 0.000 2.462 82 Y HA 0.629 5.177 4.550 -0.003 0.000 0.346 82 Y C -0.727 175.258 175.900 0.141 0.000 0.976 82 Y CA -1.415 56.773 58.100 0.146 0.000 1.044 82 Y CB 1.543 40.053 38.460 0.083 0.000 1.230 82 Y HN -0.252 nan 8.280 nan 0.000 0.455 83 V N 3.428 123.403 119.914 0.101 0.000 2.588 83 V HA 0.743 4.861 4.120 -0.003 0.000 0.304 83 V C -0.369 175.725 176.094 0.001 0.000 1.042 83 V CA -1.082 61.254 62.300 0.060 0.000 0.877 83 V CB 1.837 33.657 31.823 -0.005 0.000 0.996 83 V HN 0.918 nan 8.190 nan 0.000 0.425 84 R N 3.412 123.913 120.500 0.002 0.000 2.680 84 R HA 0.464 4.802 4.340 -0.003 0.000 0.278 84 R C -1.076 175.206 176.300 -0.030 0.000 1.582 84 R CA -0.693 55.394 56.100 -0.020 0.000 1.177 84 R CB 0.815 31.109 30.300 -0.011 0.000 1.232 84 R HN 0.578 nan 8.270 nan 0.000 0.528 85 K N 3.262 123.632 120.400 -0.049 0.000 2.316 85 K HA 0.217 4.535 4.320 -0.003 0.000 0.267 85 K C -1.217 175.351 176.600 -0.054 0.000 1.025 85 K CA -0.553 55.700 56.287 -0.057 0.000 0.896 85 K CB 1.742 34.195 32.500 -0.078 0.000 1.124 85 K HN 0.281 nan 8.250 nan 0.000 0.451 86 V N 7.376 127.262 119.914 -0.047 0.000 2.389 86 V HA 0.410 4.529 4.120 -0.003 0.000 0.264 86 V C -0.623 175.443 176.094 -0.047 0.000 1.049 86 V CA -0.445 61.830 62.300 -0.043 0.000 0.932 86 V CB 0.200 32.001 31.823 -0.036 0.000 1.011 86 V HN 0.712 nan 8.190 nan 0.000 0.475 87 I N 7.679 128.220 120.570 -0.049 0.000 2.337 87 I HA 0.440 4.608 4.170 -0.003 0.000 0.285 87 I C 0.908 176.996 176.117 -0.049 0.000 1.041 87 I CA -0.450 60.819 61.300 -0.052 0.000 1.199 87 I CB 1.173 39.138 38.000 -0.058 0.000 1.370 87 I HN 0.710 nan 8.210 nan 0.000 0.470 88 R N 6.265 126.736 120.500 -0.048 0.000 2.446 88 R HA 0.227 4.566 4.340 -0.003 0.000 0.325 88 R C -0.576 175.685 176.300 -0.065 0.000 0.997 88 R CA -0.156 55.914 56.100 -0.050 0.000 1.010 88 R CB -0.517 29.755 30.300 -0.047 0.000 0.946 88 R HN 0.414 nan 8.270 nan 0.000 0.422 89 L N 4.484 125.670 121.223 -0.061 0.000 2.417 89 L HA 0.352 4.690 4.340 -0.003 0.000 0.268 89 L C -1.094 175.703 176.870 -0.122 0.000 1.158 89 L CA -1.823 52.969 54.840 -0.080 0.000 0.819 89 L CB 1.640 43.674 42.059 -0.042 0.000 1.112 89 L HN 0.514 nan 8.230 nan 0.000 0.458 90 P HA 0.052 nan 4.420 nan 0.000 0.228 90 P C -0.751 176.317 177.300 -0.386 0.000 1.166 90 P CA 0.803 63.671 63.100 -0.387 0.000 0.812 90 P CB 0.334 31.645 31.700 -0.648 0.000 0.857 91 Y N -0.463 119.833 120.300 -0.006 0.000 2.654 91 Y HA 0.409 4.958 4.550 -0.002 0.000 0.327 91 Y C 0.711 176.607 175.900 -0.008 0.000 1.122 91 Y CA -1.574 56.523 58.100 -0.006 0.000 1.227 91 Y CB 0.186 38.642 38.460 -0.006 0.000 1.370 91 Y HN -0.304 nan 8.280 nan 0.000 0.528 92 N N -0.568 118.246 118.700 0.189 0.000 2.417 92 N HA 0.747 5.485 4.740 -0.003 0.000 0.300 92 N C -1.767 173.785 175.510 0.070 0.000 1.102 92 N CA -0.608 52.496 53.050 0.091 0.000 0.886 92 N CB 2.022 40.546 38.487 0.060 0.000 1.203 92 N HN 0.186 nan 8.380 nan 0.000 0.496 93 V N 0.391 120.333 119.914 0.045 0.000 3.087 93 V HA 0.484 4.603 4.120 -0.003 0.000 0.306 93 V C 0.701 176.807 176.094 0.019 0.000 1.187 93 V CA -0.859 61.459 62.300 0.030 0.000 0.999 93 V CB 1.339 33.182 31.823 0.032 0.000 1.049 93 V HN 0.840 nan 8.190 nan 0.000 0.431 94 A N 2.239 125.067 122.820 0.013 0.000 2.934 94 A HA 0.295 4.614 4.320 -0.003 0.000 0.186 94 A C 1.333 178.921 177.584 0.006 0.000 0.968 94 A CA 2.792 54.834 52.037 0.008 0.000 1.058 94 A CB -0.575 18.428 19.000 0.006 0.000 0.780 94 A HN 2.003 nan 8.150 nan 0.000 0.567 95 K N -2.344 118.059 120.400 0.004 0.000 3.118 95 K HA 0.512 4.830 4.320 -0.003 0.000 0.157 95 K C -0.134 176.467 176.600 0.000 0.000 1.043 95 K CA 1.753 58.041 56.287 0.001 0.000 1.073 95 K CB -0.966 31.534 32.500 -0.001 0.000 0.685 95 K HN 1.396 nan 8.250 nan 0.000 0.390 96 D N -0.870 119.532 120.400 0.003 0.000 2.750 96 D HA 0.861 5.499 4.640 -0.003 0.000 0.142 96 D C 0.935 177.239 176.300 0.007 0.000 1.370 96 D CA 1.253 55.255 54.000 0.003 0.000 1.563 96 D CB -0.484 40.318 40.800 0.003 0.000 1.697 96 D HN 1.889 nan 8.370 nan 0.000 0.188 97 A N -0.592 122.234 122.820 0.011 0.000 6.641 97 A HA 0.129 4.447 4.320 -0.003 0.000 0.244 97 A C 0.325 177.922 177.584 0.022 0.000 2.164 97 A CA 1.345 53.393 52.037 0.019 0.000 0.704 97 A CB -1.306 17.709 19.000 0.025 0.000 0.982 97 A HN 1.502 nan 8.150 nan 0.000 0.376 98 E N 0.176 120.397 120.200 0.036 0.000 2.127 98 E HA 0.470 4.819 4.350 -0.003 0.000 0.262 98 E C 0.318 176.938 176.600 0.033 0.000 1.144 98 E CA 0.246 56.668 56.400 0.037 0.000 1.144 98 E CB -0.752 28.983 29.700 0.058 0.000 1.297 98 E HN 1.004 nan 8.360 nan 0.000 0.469 99 I N 0.434 121.010 120.570 0.011 0.000 2.372 99 I HA 0.287 4.455 4.170 -0.003 0.000 0.298 99 I C 0.164 176.263 176.117 -0.030 0.000 1.137 99 I CA -0.343 60.951 61.300 -0.009 0.000 1.314 99 I CB 0.681 38.672 38.000 -0.015 0.000 1.444 99 I HN 0.109 nan 8.210 nan 0.000 0.541 100 S N 4.110 119.776 115.700 -0.056 0.000 2.651 100 S HA 0.933 5.402 4.470 -0.003 0.000 0.291 100 S C -0.030 174.519 174.600 -0.084 0.000 1.141 100 S CA -0.219 57.941 58.200 -0.067 0.000 1.027 100 S CB 1.653 64.806 63.200 -0.078 0.000 1.043 100 S HN 0.956 nan 8.310 nan 0.000 0.530 101 G N 1.653 110.419 108.800 -0.057 0.000 2.692 101 G HA2 0.639 4.598 3.960 -0.003 0.000 0.291 101 G HA3 0.639 4.598 3.960 -0.003 0.000 0.291 101 G C -1.974 172.920 174.900 -0.010 0.000 1.423 101 G CA -0.920 44.154 45.100 -0.044 0.000 0.843 101 G HN 0.793 nan 8.290 nan 0.000 0.486 102 K N -1.110 119.299 120.400 0.015 0.000 2.443 102 K HA 0.741 5.060 4.320 -0.003 0.000 0.251 102 K C -2.099 174.585 176.600 0.140 0.000 0.972 102 K CA -1.145 55.175 56.287 0.056 0.000 0.833 102 K CB 2.830 35.345 32.500 0.025 0.000 1.317 102 K HN 0.444 nan 8.250 nan 0.000 0.441 103 Y N 0.927 121.223 120.300 -0.007 0.000 2.327 103 Y HA 0.379 4.927 4.550 -0.003 0.000 0.325 103 Y C -1.640 174.269 175.900 0.015 0.000 0.999 103 Y CA -0.600 57.504 58.100 0.005 0.000 1.195 103 Y CB 1.738 40.205 38.460 0.012 0.000 1.132 103 Y HN 0.810 nan 8.280 nan 0.000 0.455 104 E N 3.956 123.986 120.200 -0.284 0.000 2.321 104 E HA 0.201 4.550 4.350 -0.003 0.000 0.278 104 E C -0.635 175.808 176.600 -0.262 0.000 0.902 104 E CA -1.026 55.230 56.400 -0.241 0.000 0.758 104 E CB 1.658 31.301 29.700 -0.095 0.000 1.213 104 E HN 0.600 nan 8.360 nan 0.000 0.426 105 N N 1.348 119.911 118.700 -0.227 0.000 2.708 105 N HA -0.261 4.477 4.740 -0.003 0.000 0.249 105 N C 0.605 176.019 175.510 -0.160 0.000 1.097 105 N CA 1.832 54.793 53.050 -0.149 0.000 0.710 105 N CB -1.020 37.420 38.487 -0.078 0.000 1.032 105 N HN 0.987 nan 8.380 nan 0.000 0.551 106 G N -3.146 105.451 108.800 -0.338 0.000 2.179 106 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.260 106 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.260 106 G C -0.016 174.886 174.900 0.003 0.000 0.977 106 G CA 0.359 45.348 45.100 -0.185 0.000 0.641 106 G HN 0.708 nan 8.290 nan 0.000 0.533 107 V N 1.343 121.207 119.914 -0.083 0.000 2.370 107 V HA 0.619 4.738 4.120 -0.003 0.000 0.279 107 V C 0.325 176.514 176.094 0.158 0.000 1.029 107 V CA -0.711 61.621 62.300 0.054 0.000 0.870 107 V CB 1.571 33.403 31.823 0.015 0.000 0.984 107 V HN 0.410 nan 8.190 nan 0.000 0.451 108 L N 5.926 127.288 121.223 0.232 0.000 2.261 108 L HA 0.515 4.853 4.340 -0.003 0.000 0.289 108 L C 0.317 177.229 176.870 0.069 0.000 1.059 108 L CA 0.773 55.739 54.840 0.210 0.000 0.816 108 L CB 1.149 43.259 42.059 0.085 0.000 1.191 108 L HN 0.693 nan 8.230 nan 0.000 0.431 109 T N 6.710 121.296 114.554 0.052 0.000 2.756 109 T HA 0.527 4.875 4.350 -0.003 0.000 0.290 109 T C -0.156 174.520 174.700 -0.041 0.000 0.985 109 T CA -0.277 61.822 62.100 -0.002 0.000 0.955 109 T CB 0.582 69.450 68.868 0.001 0.000 0.930 109 T HN 0.283 nan 8.240 nan 0.000 0.451 110 I N 4.125 124.651 120.570 -0.073 0.000 2.362 110 I HA 0.408 4.576 4.170 -0.003 0.000 0.289 110 I C 0.312 176.352 176.117 -0.129 0.000 0.994 110 I CA -0.739 60.506 61.300 -0.091 0.000 1.158 110 I CB 1.492 39.443 38.000 -0.082 0.000 1.315 110 I HN 0.469 nan 8.210 nan 0.000 0.451 111 R N 6.677 127.083 120.500 -0.157 0.000 2.343 111 R HA 0.705 5.043 4.340 -0.003 0.000 0.320 111 R C -0.709 175.531 176.300 -0.100 0.000 0.956 111 R CA -0.549 55.423 56.100 -0.214 0.000 0.836 111 R CB 2.051 32.048 30.300 -0.506 0.000 1.151 111 R HN 0.489 nan 8.270 nan 0.000 0.450 112 I N 3.899 124.484 120.570 0.025 0.000 2.404 112 I HA 0.320 4.489 4.170 -0.003 0.000 0.293 112 I C -2.148 174.126 176.117 0.261 0.000 0.992 112 I CA -2.874 58.487 61.300 0.102 0.000 1.149 112 I CB 2.108 40.139 38.000 0.051 0.000 1.315 112 I HN 0.245 nan 8.210 nan 0.000 0.446 113 P HA 0.295 nan 4.420 nan 0.000 0.265 113 P C -0.115 177.214 177.300 0.049 0.000 1.222 113 P CA 0.573 63.777 63.100 0.174 0.000 0.767 113 P CB 0.268 32.033 31.700 0.110 0.000 0.801 114 I N 0.000 120.552 120.570 -0.030 0.000 2.984 114 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 114 I CA 0.000 61.274 61.300 -0.044 0.000 1.566 114 I CB 0.000 38.015 38.000 0.024 0.000 1.214 114 I HN 0.000 nan 8.210 nan 0.000 0.494