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 3abm_1_E DATA FIRST_RESID 6 DATA SEQUENCE ETDEEFDARW VTYFNKPDID AWELRKGMNT LVGYDLVPEP KIIDAALRAC DATA SEQUENCE RRLNDFASAV RILEVVKDKA GPHKEIYPYV IQELRPTLNE LGISTPEELG DATA SEQUENCE LDKV 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.624 176.600 0.041 0.000 1.382 6 E CA 0.000 56.423 56.400 0.038 0.000 0.976 6 E CB 0.000 29.735 29.700 0.059 0.000 0.812 7 T N 0.271 114.850 114.554 0.043 0.000 2.734 7 T HA 0.047 4.397 4.350 -0.000 0.000 0.314 7 T C 0.590 175.332 174.700 0.070 0.000 1.057 7 T CA 0.321 62.445 62.100 0.040 0.000 1.047 7 T CB 0.440 69.331 68.868 0.038 0.000 0.991 7 T HN 0.451 nan 8.240 nan 0.000 0.540 8 D N 0.802 121.230 120.400 0.047 0.000 2.133 8 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 8 D C 2.018 178.410 176.300 0.153 0.000 0.997 8 D CA 1.458 55.502 54.000 0.074 0.000 0.840 8 D CB -0.278 40.539 40.800 0.029 0.000 0.947 8 D HN 0.725 nan 8.370 nan 0.000 0.452 9 E N 0.627 120.890 120.200 0.106 0.000 2.150 9 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 9 E C 1.962 178.631 176.600 0.115 0.000 0.985 9 E CA 0.771 57.233 56.400 0.105 0.000 0.814 9 E CB -0.138 29.603 29.700 0.068 0.000 0.752 9 E HN 0.462 nan 8.360 nan 0.000 0.466 10 E N -0.458 119.809 120.200 0.111 0.000 2.112 10 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 10 E C 1.695 178.367 176.600 0.121 0.000 0.979 10 E CA 0.356 56.810 56.400 0.090 0.000 0.814 10 E CB -0.187 29.552 29.700 0.066 0.000 0.762 10 E HN 0.213 nan 8.360 nan 0.000 0.460 11 F N 2.861 122.841 119.950 0.050 0.000 2.043 11 F HA -0.282 4.245 4.527 0.000 0.000 0.297 11 F C 1.688 177.610 175.800 0.204 0.000 1.121 11 F CA 1.949 60.011 58.000 0.103 0.000 1.199 11 F CB -0.108 38.931 39.000 0.065 0.000 0.968 11 F HN -0.105 nan 8.300 nan 0.000 0.478 12 D N 0.446 121.038 120.400 0.321 0.000 2.149 12 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 12 D C 2.255 178.639 176.300 0.141 0.000 0.990 12 D CA 1.547 55.694 54.000 0.245 0.000 0.839 12 D CB -0.660 40.285 40.800 0.241 0.000 0.948 12 D HN 0.433 nan 8.370 nan 0.000 0.460 13 A N 0.435 123.308 122.820 0.088 0.000 1.970 13 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 13 A C 2.148 179.732 177.584 -0.002 0.000 1.170 13 A CA 0.627 52.697 52.037 0.056 0.000 0.645 13 A CB -0.212 18.814 19.000 0.043 0.000 0.816 13 A HN 0.053 nan 8.150 nan 0.000 0.447 14 R N -1.512 118.936 120.500 -0.087 0.000 2.091 14 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 14 R C 1.965 178.056 176.300 -0.347 0.000 1.136 14 R CA 1.930 57.882 56.100 -0.246 0.000 0.959 14 R CB -0.341 29.723 30.300 -0.392 0.000 0.856 14 R HN 0.762 nan 8.270 nan 0.000 0.437 15 W N -0.161 121.022 121.300 -0.196 0.000 2.409 15 W HA -0.118 4.542 4.660 -0.000 0.000 0.299 15 W C 2.190 178.773 176.519 0.107 0.000 1.203 15 W CA 0.511 57.778 57.345 -0.131 0.000 1.298 15 W CB -0.472 28.884 29.460 -0.174 0.000 1.127 15 W HN -0.166 nan 8.180 nan 0.000 0.528 16 V N 0.145 120.238 119.914 0.299 0.000 2.282 16 V HA -0.365 3.755 4.120 -0.000 0.000 0.249 16 V C 2.094 178.296 176.094 0.180 0.000 1.057 16 V CA 2.482 64.936 62.300 0.257 0.000 1.032 16 V CB -1.490 30.434 31.823 0.167 0.000 0.645 16 V HN 0.192 nan 8.190 nan 0.000 0.447 17 T N -1.118 113.483 114.554 0.078 0.000 2.746 17 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 17 T C 1.685 176.381 174.700 -0.006 0.000 1.039 17 T CA 2.128 64.240 62.100 0.021 0.000 1.142 17 T CB -0.413 68.437 68.868 -0.029 0.000 0.866 17 T HN 0.597 nan 8.240 nan 0.000 0.444 18 Y N 0.885 121.069 120.300 -0.194 0.000 2.053 18 Y HA -0.206 4.344 4.550 -0.000 0.000 0.277 18 Y C 1.838 177.622 175.900 -0.193 0.000 1.159 18 Y CA 1.526 59.425 58.100 -0.334 0.000 1.125 18 Y CB -0.530 37.502 38.460 -0.714 0.000 0.969 18 Y HN 0.240 nan 8.280 nan 0.000 0.492 19 F N -0.163 119.926 119.950 0.232 0.000 2.456 19 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 19 F C 1.820 177.642 175.800 0.037 0.000 1.104 19 F CA 0.545 58.638 58.000 0.155 0.000 1.435 19 F CB -0.235 38.915 39.000 0.249 0.000 1.078 19 F HN 0.085 nan 8.300 nan 0.000 0.546 20 N N 0.720 119.534 118.700 0.191 0.000 2.515 20 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 20 N C 0.560 176.088 175.510 0.030 0.000 1.109 20 N CA 0.350 53.460 53.050 0.099 0.000 0.903 20 N CB -0.182 38.353 38.487 0.080 0.000 0.969 20 N HN 0.156 nan 8.380 nan 0.000 0.450 21 K N 2.033 122.415 120.400 -0.029 0.000 2.453 21 K HA -0.024 4.296 4.320 -0.000 0.000 0.280 21 K C -1.679 174.906 176.600 -0.024 0.000 1.045 21 K CA -1.025 55.225 56.287 -0.061 0.000 1.059 21 K CB 1.048 33.461 32.500 -0.144 0.000 0.901 21 K HN -0.078 nan 8.250 nan 0.000 0.475 22 P HA -0.164 nan 4.420 nan 0.000 0.215 22 P C -0.013 177.289 177.300 0.002 0.000 1.153 22 P CA 1.305 64.407 63.100 0.002 0.000 0.853 22 P CB 0.109 31.809 31.700 0.000 0.000 0.788 23 D N -1.012 119.382 120.400 -0.010 0.000 2.491 23 D HA 0.030 4.670 4.640 -0.000 0.000 0.228 23 D C 0.558 176.854 176.300 -0.007 0.000 1.183 23 D CA -0.700 53.298 54.000 -0.003 0.000 0.827 23 D CB -1.235 39.561 40.800 -0.007 0.000 0.989 23 D HN 0.170 nan 8.370 nan 0.000 0.494 24 I N 2.133 122.694 120.570 -0.015 0.000 2.906 24 I HA -0.147 4.023 4.170 -0.000 0.000 0.301 24 I C 0.155 176.294 176.117 0.038 0.000 1.221 24 I CA 0.226 61.514 61.300 -0.019 0.000 1.435 24 I CB 0.342 38.327 38.000 -0.026 0.000 1.345 24 I HN 0.083 nan 8.210 nan 0.000 0.558 25 D N 6.109 126.549 120.400 0.066 0.000 2.466 25 D HA 0.337 4.977 4.640 -0.000 0.000 0.262 25 D C 0.712 177.103 176.300 0.150 0.000 1.177 25 D CA -0.053 54.009 54.000 0.104 0.000 1.035 25 D CB 1.171 42.032 40.800 0.102 0.000 1.105 25 D HN 0.500 nan 8.370 nan 0.000 0.551 26 A N -0.419 122.493 122.820 0.152 0.000 1.930 26 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 26 A C 1.969 179.667 177.584 0.191 0.000 1.175 26 A CA 1.149 53.273 52.037 0.145 0.000 0.627 26 A CB -1.461 17.610 19.000 0.119 0.000 0.815 26 A HN 0.756 nan 8.150 nan 0.000 0.443 27 W N 0.994 122.330 121.300 0.061 0.000 2.333 27 W HA -0.220 4.440 4.660 0.000 0.000 0.316 27 W C 2.061 178.643 176.519 0.106 0.000 1.215 27 W CA 2.186 59.574 57.345 0.070 0.000 1.278 27 W CB -0.086 29.404 29.460 0.050 0.000 1.154 27 W HN 0.479 nan 8.180 nan 0.000 0.486 28 E N -0.091 120.370 120.200 0.435 0.000 2.110 28 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 28 E C 2.011 178.770 176.600 0.266 0.000 0.988 28 E CA 1.488 58.078 56.400 0.318 0.000 0.804 28 E CB -0.654 29.172 29.700 0.211 0.000 0.745 28 E HN 0.299 nan 8.360 nan 0.000 0.458 29 L N 1.312 122.681 121.223 0.242 0.000 2.042 29 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 29 L C 2.134 179.151 176.870 0.244 0.000 1.076 29 L CA 1.787 56.828 54.840 0.336 0.000 0.749 29 L CB -0.087 42.105 42.059 0.223 0.000 0.893 29 L HN -0.068 nan 8.230 nan 0.000 0.432 30 R N -0.535 119.993 120.500 0.046 0.000 2.062 30 R HA -0.150 4.190 4.340 -0.000 0.000 0.229 30 R C 2.346 178.557 176.300 -0.148 0.000 1.128 30 R CA 1.298 57.360 56.100 -0.064 0.000 0.960 30 R CB -0.406 29.803 30.300 -0.151 0.000 0.855 30 R HN 0.195 nan 8.270 nan 0.000 0.432 31 K N 0.613 120.798 120.400 -0.358 0.000 2.074 31 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 31 K C 1.924 178.467 176.600 -0.094 0.000 1.048 31 K CA 1.898 57.945 56.287 -0.401 0.000 0.926 31 K CB -0.742 31.274 32.500 -0.806 0.000 0.713 31 K HN 0.250 nan 8.250 nan 0.000 0.444 32 G N -0.032 108.819 108.800 0.085 0.000 2.404 32 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 32 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 32 G C 1.398 176.446 174.900 0.246 0.000 1.174 32 G CA 0.883 46.054 45.100 0.119 0.000 0.780 32 G HN 0.173 nan 8.290 nan 0.000 0.537 33 M N 1.103 120.882 119.600 0.298 0.000 2.132 33 M HA 0.001 4.481 4.480 -0.000 0.000 0.263 33 M C 2.207 178.477 176.300 -0.049 0.000 1.065 33 M CA 0.851 56.220 55.300 0.115 0.000 1.122 33 M CB -1.146 31.488 32.600 0.056 0.000 1.365 33 M HN 0.131 nan 8.290 nan 0.000 0.411 34 N N 0.001 118.664 118.700 -0.063 0.000 2.244 34 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 34 N C 1.673 177.094 175.510 -0.148 0.000 1.016 34 N CA 1.509 54.494 53.050 -0.108 0.000 0.866 34 N CB -0.491 37.927 38.487 -0.115 0.000 0.980 34 N HN 0.354 nan 8.380 nan 0.000 0.430 35 T N 1.380 115.851 114.554 -0.138 0.000 2.770 35 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 35 T C 1.933 176.373 174.700 -0.435 0.000 1.039 35 T CA 0.315 62.306 62.100 -0.181 0.000 1.142 35 T CB -0.256 68.624 68.868 0.019 0.000 0.868 35 T HN 0.061 nan 8.240 nan 0.000 0.435 36 L N 2.565 123.522 121.223 -0.444 0.000 2.083 36 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 36 L C 2.392 179.006 176.870 -0.426 0.000 1.083 36 L CA 1.514 55.988 54.840 -0.610 0.000 0.752 36 L CB -0.738 40.867 42.059 -0.757 0.000 0.899 36 L HN 0.274 nan 8.230 nan 0.000 0.433 37 V N -2.859 116.877 119.914 -0.297 0.000 3.510 37 V HA 0.158 4.278 4.120 -0.000 0.000 0.270 37 V C 2.128 178.089 176.094 -0.222 0.000 1.201 37 V CA 0.993 63.174 62.300 -0.198 0.000 1.166 37 V CB -1.597 30.145 31.823 -0.134 0.000 0.825 37 V HN 0.401 nan 8.190 nan 0.000 0.484 38 G N -1.089 107.490 108.800 -0.368 0.000 2.534 38 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.217 38 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.217 38 G C 0.405 175.148 174.900 -0.261 0.000 1.128 38 G CA 0.183 45.088 45.100 -0.326 0.000 0.784 38 G HN 0.573 nan 8.290 nan 0.000 0.542 39 Y N -0.164 120.111 120.300 -0.042 0.000 2.326 39 Y HA 0.359 4.909 4.550 -0.000 0.000 0.324 39 Y C 0.206 176.068 175.900 -0.064 0.000 1.291 39 Y CA -2.113 55.958 58.100 -0.048 0.000 1.348 39 Y CB 0.701 39.126 38.460 -0.059 0.000 1.294 39 Y HN -0.078 nan 8.280 nan 0.000 0.525 40 D N 2.237 122.707 120.400 0.116 0.000 2.631 40 D HA 0.379 5.019 4.640 -0.000 0.000 0.227 40 D C -1.528 174.768 176.300 -0.008 0.000 1.146 40 D CA -0.055 53.963 54.000 0.030 0.000 1.009 40 D CB -1.103 39.701 40.800 0.007 0.000 1.057 40 D HN 0.465 nan 8.370 nan 0.000 0.509 41 L N -0.936 120.291 121.223 0.007 0.000 2.775 41 L HA 0.567 4.907 4.340 -0.000 0.000 0.263 41 L C -1.246 175.630 176.870 0.009 0.000 1.017 41 L CA -1.257 53.571 54.840 -0.020 0.000 0.891 41 L CB 1.308 43.323 42.059 -0.072 0.000 1.482 41 L HN -0.251 nan 8.230 nan 0.000 0.410 42 V N 0.805 120.726 119.914 0.013 0.000 2.407 42 V HA 0.519 4.639 4.120 -0.000 0.000 0.278 42 V C -2.026 174.095 176.094 0.045 0.000 1.037 42 V CA -1.379 60.940 62.300 0.031 0.000 0.900 42 V CB 0.985 32.838 31.823 0.049 0.000 0.983 42 V HN 0.737 nan 8.190 nan 0.000 0.459 43 P HA 0.048 nan 4.420 nan 0.000 0.261 43 P C 0.136 177.488 177.300 0.085 0.000 1.183 43 P CA 0.015 63.154 63.100 0.065 0.000 0.761 43 P CB 0.315 32.023 31.700 0.015 0.000 0.785 44 E N 4.924 125.193 120.200 0.116 0.000 2.565 44 E HA -0.121 4.229 4.350 -0.000 0.000 0.268 44 E C -1.362 175.294 176.600 0.093 0.000 1.000 44 E CA -0.523 55.950 56.400 0.121 0.000 0.964 44 E CB -0.171 29.613 29.700 0.139 0.000 0.955 44 E HN 0.348 nan 8.360 nan 0.000 0.459 45 P HA -0.223 nan 4.420 nan 0.000 0.217 45 P C 1.121 178.438 177.300 0.029 0.000 1.148 45 P CA 1.945 65.059 63.100 0.025 0.000 0.828 45 P CB 0.124 31.812 31.700 -0.020 0.000 0.783 46 K N -0.724 119.713 120.400 0.062 0.000 2.217 46 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 46 K C 1.858 178.517 176.600 0.098 0.000 1.051 46 K CA 1.187 57.517 56.287 0.071 0.000 0.952 46 K CB -0.770 31.780 32.500 0.083 0.000 0.736 46 K HN 0.158 nan 8.250 nan 0.000 0.453 47 I N 1.017 121.660 120.570 0.121 0.000 2.333 47 I HA -0.180 3.990 4.170 -0.000 0.000 0.246 47 I C 2.056 178.195 176.117 0.037 0.000 1.106 47 I CA 0.496 61.901 61.300 0.175 0.000 1.411 47 I CB -0.207 37.917 38.000 0.207 0.000 1.082 47 I HN 0.063 nan 8.210 nan 0.000 0.420 48 I N 1.087 121.644 120.570 -0.021 0.000 2.179 48 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 48 I C 2.310 178.360 176.117 -0.113 0.000 1.088 48 I CA 1.736 62.972 61.300 -0.107 0.000 1.357 48 I CB -1.414 36.548 38.000 -0.064 0.000 1.051 48 I HN 0.294 nan 8.210 nan 0.000 0.409 49 D N 0.966 121.336 120.400 -0.050 0.000 2.126 49 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 49 D C 2.174 178.456 176.300 -0.029 0.000 1.001 49 D CA 2.043 56.022 54.000 -0.035 0.000 0.841 49 D CB 0.064 40.861 40.800 -0.006 0.000 0.949 49 D HN 0.291 nan 8.370 nan 0.000 0.446 50 A N 0.127 122.955 122.820 0.013 0.000 1.933 50 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 50 A C 2.346 179.914 177.584 -0.027 0.000 1.175 50 A CA 2.256 54.333 52.037 0.065 0.000 0.628 50 A CB -0.975 18.152 19.000 0.211 0.000 0.814 50 A HN 0.359 nan 8.150 nan 0.000 0.444 51 A N -0.376 122.252 122.820 -0.321 0.000 1.929 51 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 51 A C 2.103 179.531 177.584 -0.260 0.000 1.176 51 A CA 1.200 52.869 52.037 -0.614 0.000 0.628 51 A CB -0.497 17.813 19.000 -1.150 0.000 0.816 51 A HN 0.460 nan 8.150 nan 0.000 0.444 52 L N -1.091 120.021 121.223 -0.185 0.000 2.083 52 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 52 L C 2.812 179.649 176.870 -0.056 0.000 1.083 52 L CA 1.348 56.120 54.840 -0.115 0.000 0.752 52 L CB -0.446 41.555 42.059 -0.096 0.000 0.899 52 L HN 0.355 nan 8.230 nan 0.000 0.433 53 R N -0.226 120.255 120.500 -0.031 0.000 2.115 53 R HA -0.044 4.296 4.340 -0.000 0.000 0.226 53 R C 2.456 178.770 176.300 0.023 0.000 1.100 53 R CA 1.064 57.167 56.100 0.005 0.000 0.980 53 R CB -0.337 29.974 30.300 0.019 0.000 0.875 53 R HN 0.317 nan 8.270 nan 0.000 0.445 54 A N 0.658 123.499 122.820 0.034 0.000 1.933 54 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 54 A C 2.328 179.941 177.584 0.048 0.000 1.175 54 A CA 1.297 53.376 52.037 0.069 0.000 0.628 54 A CB -0.795 18.295 19.000 0.150 0.000 0.814 54 A HN 0.429 nan 8.150 nan 0.000 0.444 55 C N -1.099 118.208 119.300 0.010 0.000 2.398 55 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 55 C C 2.791 177.798 174.990 0.029 0.000 1.222 55 C CA 1.507 60.529 59.018 0.007 0.000 1.746 55 C CB -1.246 26.471 27.740 -0.037 0.000 2.039 55 C HN 0.739 nan 8.230 nan 0.000 0.470 56 R N 1.303 121.819 120.500 0.028 0.000 2.083 56 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 56 R C 2.265 178.591 176.300 0.043 0.000 1.137 56 R CA 1.639 57.765 56.100 0.043 0.000 0.951 56 R CB -0.530 29.792 30.300 0.037 0.000 0.851 56 R HN 0.498 nan 8.270 nan 0.000 0.434 57 R N -0.227 120.297 120.500 0.040 0.000 2.237 57 R HA -0.002 4.338 4.340 -0.000 0.000 0.219 57 R C 1.456 177.782 176.300 0.043 0.000 1.080 57 R CA 0.957 57.080 56.100 0.039 0.000 0.995 57 R CB -0.100 30.223 30.300 0.039 0.000 0.875 57 R HN 0.278 nan 8.270 nan 0.000 0.462 58 L N 0.595 121.847 121.223 0.049 0.000 2.640 58 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 58 L C -0.219 176.683 176.870 0.053 0.000 1.123 58 L CA -0.171 54.701 54.840 0.053 0.000 0.900 58 L CB 0.074 42.170 42.059 0.061 0.000 1.146 58 L HN 0.158 nan 8.230 nan 0.000 0.484 59 N N 0.880 119.613 118.700 0.055 0.000 2.735 59 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 59 N C -0.229 175.328 175.510 0.079 0.000 1.083 59 N CA 0.925 54.013 53.050 0.063 0.000 0.703 59 N CB -1.182 37.335 38.487 0.051 0.000 1.005 59 N HN 0.310 nan 8.380 nan 0.000 0.550 60 D N -0.296 120.151 120.400 0.078 0.000 2.458 60 D HA 0.202 4.842 4.640 -0.000 0.000 0.258 60 D C 0.731 177.086 176.300 0.091 0.000 1.134 60 D CA -0.658 53.391 54.000 0.082 0.000 0.915 60 D CB -0.261 40.568 40.800 0.048 0.000 1.028 60 D HN 0.099 nan 8.370 nan 0.000 0.508 61 F N 3.473 123.427 119.950 0.006 0.000 2.134 61 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 61 F C 1.867 177.668 175.800 0.001 0.000 1.097 61 F CA 1.716 59.717 58.000 0.002 0.000 1.264 61 F CB 0.180 39.181 39.000 0.003 0.000 1.001 61 F HN 0.378 nan 8.300 nan 0.000 0.479 62 A N -0.629 122.210 122.820 0.032 0.000 1.898 62 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 62 A C 2.337 179.825 177.584 -0.159 0.000 1.181 62 A CA 1.760 53.761 52.037 -0.060 0.000 0.620 62 A CB -1.212 17.829 19.000 0.068 0.000 0.819 62 A HN 0.403 nan 8.150 nan 0.000 0.442 63 S N -0.081 115.558 115.700 -0.101 0.000 2.399 63 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 63 S C 2.220 176.725 174.600 -0.158 0.000 1.022 63 S CA 1.040 59.181 58.200 -0.098 0.000 0.983 63 S CB -0.373 62.797 63.200 -0.051 0.000 0.803 63 S HN 0.775 nan 8.310 nan 0.000 0.480 64 A N 1.048 123.730 122.820 -0.230 0.000 1.902 64 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 64 A C 2.289 179.706 177.584 -0.279 0.000 1.181 64 A CA 1.437 53.322 52.037 -0.253 0.000 0.623 64 A CB -0.773 18.052 19.000 -0.293 0.000 0.818 64 A HN 0.362 nan 8.150 nan 0.000 0.443 65 V N -0.207 119.471 119.914 -0.394 0.000 2.427 65 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 65 V C 2.624 178.627 176.094 -0.152 0.000 1.051 65 V CA 2.212 64.340 62.300 -0.287 0.000 1.048 65 V CB -0.782 30.846 31.823 -0.325 0.000 0.666 65 V HN 0.586 nan 8.190 nan 0.000 0.456 66 R N 0.334 120.749 120.500 -0.141 0.000 2.115 66 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 66 R C 1.961 178.207 176.300 -0.089 0.000 1.111 66 R CA 1.446 57.489 56.100 -0.095 0.000 0.976 66 R CB -0.598 29.653 30.300 -0.081 0.000 0.870 66 R HN 0.507 nan 8.270 nan 0.000 0.445 67 I N -0.043 120.464 120.570 -0.105 0.000 2.252 67 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 67 I C 1.837 177.918 176.117 -0.061 0.000 1.102 67 I CA 1.088 62.329 61.300 -0.099 0.000 1.385 67 I CB -0.159 37.760 38.000 -0.135 0.000 1.064 67 I HN 0.162 nan 8.210 nan 0.000 0.414 68 L N 0.141 121.340 121.223 -0.041 0.000 2.056 68 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 68 L C 2.447 179.342 176.870 0.042 0.000 1.078 68 L CA 1.429 56.305 54.840 0.061 0.000 0.749 68 L CB -0.649 41.461 42.059 0.085 0.000 0.901 68 L HN 0.267 nan 8.230 nan 0.000 0.433 69 E N -0.471 119.700 120.200 -0.047 0.000 2.118 69 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 69 E C 2.242 178.770 176.600 -0.120 0.000 0.992 69 E CA 1.263 57.592 56.400 -0.118 0.000 0.804 69 E CB -0.126 29.516 29.700 -0.097 0.000 0.741 69 E HN 0.249 nan 8.360 nan 0.000 0.458 70 V N 0.447 120.313 119.914 -0.079 0.000 2.719 70 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 70 V C 2.109 178.171 176.094 -0.053 0.000 1.065 70 V CA 0.856 63.112 62.300 -0.073 0.000 1.086 70 V CB 0.185 31.965 31.823 -0.071 0.000 0.700 70 V HN 0.094 nan 8.190 nan 0.000 0.467 71 V N 0.313 120.217 119.914 -0.017 0.000 2.287 71 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 71 V C 2.414 178.528 176.094 0.033 0.000 1.053 71 V CA 2.673 64.998 62.300 0.041 0.000 1.027 71 V CB -0.696 31.203 31.823 0.127 0.000 0.646 71 V HN 0.608 nan 8.190 nan 0.000 0.447 72 K N -0.070 120.268 120.400 -0.103 0.000 2.097 72 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 72 K C 1.888 178.394 176.600 -0.157 0.000 1.049 72 K CA 2.086 58.192 56.287 -0.301 0.000 0.933 72 K CB -0.253 31.724 32.500 -0.872 0.000 0.717 72 K HN 0.537 nan 8.250 nan 0.000 0.442 73 D N 0.185 120.503 120.400 -0.136 0.000 2.144 73 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 73 D C 1.614 177.885 176.300 -0.049 0.000 0.978 73 D CA 0.991 54.936 54.000 -0.092 0.000 0.833 73 D CB 0.261 41.009 40.800 -0.086 0.000 0.961 73 D HN 0.007 nan 8.370 nan 0.000 0.470 74 K N -0.012 120.369 120.400 -0.032 0.000 2.283 74 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 74 K C 1.709 178.322 176.600 0.022 0.000 1.048 74 K CA 0.731 57.012 56.287 -0.010 0.000 0.948 74 K CB -0.065 32.429 32.500 -0.011 0.000 0.742 74 K HN 0.185 nan 8.250 nan 0.000 0.458 75 A N 0.565 123.407 122.820 0.037 0.000 2.169 75 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 75 A C 1.339 178.979 177.584 0.094 0.000 1.153 75 A CA 1.197 53.289 52.037 0.091 0.000 0.756 75 A CB -0.340 18.727 19.000 0.112 0.000 0.813 75 A HN 0.360 nan 8.150 nan 0.000 0.471 76 G N 0.386 109.199 108.800 0.021 0.000 2.591 76 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.298 76 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.298 76 G C -0.813 174.046 174.900 -0.068 0.000 1.195 76 G CA 0.442 45.529 45.100 -0.021 0.000 0.989 76 G HN 0.480 nan 8.290 nan 0.000 0.551 77 P HA 0.177 nan 4.420 nan 0.000 0.255 77 P C 0.088 177.210 177.300 -0.297 0.000 1.248 77 P CA 0.468 63.428 63.100 -0.232 0.000 0.807 77 P CB 0.033 31.561 31.700 -0.287 0.000 1.150 78 H N 1.310 120.381 119.070 0.003 0.000 3.092 78 H HA 0.185 4.741 4.556 -0.000 0.000 0.263 78 H C 1.160 176.504 175.328 0.028 0.000 1.611 78 H CA 0.080 56.135 56.048 0.011 0.000 1.457 78 H CB 0.336 30.102 29.762 0.007 0.000 1.731 78 H HN 0.170 nan 8.280 nan 0.000 0.532 79 K N 1.332 121.782 120.400 0.083 0.000 2.442 79 K HA -0.108 4.212 4.320 -0.000 0.000 0.198 79 K C 1.774 178.444 176.600 0.118 0.000 1.042 79 K CA 0.685 57.022 56.287 0.083 0.000 0.958 79 K CB 0.387 32.916 32.500 0.049 0.000 0.766 79 K HN 0.559 nan 8.250 nan 0.000 0.474 80 E N 1.162 121.434 120.200 0.119 0.000 2.358 80 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 80 E C 1.653 178.333 176.600 0.133 0.000 1.010 80 E CA 0.735 57.198 56.400 0.106 0.000 0.856 80 E CB -0.193 29.549 29.700 0.069 0.000 0.795 80 E HN 0.344 nan 8.360 nan 0.000 0.504 81 I N 0.182 120.845 120.570 0.155 0.000 2.277 81 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 81 I C 2.599 178.854 176.117 0.230 0.000 1.094 81 I CA 1.171 62.572 61.300 0.169 0.000 1.393 81 I CB -0.391 37.694 38.000 0.141 0.000 1.078 81 I HN 0.031 nan 8.210 nan 0.000 0.417 82 Y N 2.663 123.013 120.300 0.085 0.000 2.114 82 Y HA -0.170 4.380 4.550 -0.000 0.000 0.284 82 Y C -0.575 175.358 175.900 0.054 0.000 1.143 82 Y CA 1.618 59.752 58.100 0.056 0.000 1.135 82 Y CB -1.396 37.082 38.460 0.030 0.000 0.980 82 Y HN 0.085 nan 8.280 nan 0.000 0.499 83 P HA -0.245 nan 4.420 nan 0.000 0.216 83 P C 1.115 178.366 177.300 -0.083 0.000 1.150 83 P CA 1.919 64.955 63.100 -0.107 0.000 0.843 83 P CB -0.439 31.274 31.700 0.021 0.000 0.787 84 Y N 0.435 120.692 120.300 -0.071 0.000 2.145 84 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 84 Y C 2.067 177.919 175.900 -0.079 0.000 1.145 84 Y CA 1.338 59.405 58.100 -0.055 0.000 1.148 84 Y CB -1.020 37.427 38.460 -0.021 0.000 0.981 84 Y HN -0.288 nan 8.280 nan 0.000 0.507 85 V N 0.397 120.241 119.914 -0.117 0.000 2.427 85 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 85 V C 2.386 178.295 176.094 -0.308 0.000 1.051 85 V CA 1.596 63.767 62.300 -0.214 0.000 1.048 85 V CB -0.651 31.165 31.823 -0.012 0.000 0.666 85 V HN 0.420 nan 8.190 nan 0.000 0.456 86 I N 0.093 120.441 120.570 -0.370 0.000 2.252 86 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 86 I C 2.557 178.511 176.117 -0.272 0.000 1.102 86 I CA 1.722 62.809 61.300 -0.355 0.000 1.385 86 I CB -1.283 36.420 38.000 -0.494 0.000 1.064 86 I HN 0.496 nan 8.210 nan 0.000 0.414 87 Q N 1.037 120.668 119.800 -0.282 0.000 2.045 87 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 87 Q C 1.881 177.726 176.000 -0.258 0.000 0.991 87 Q CA 2.038 57.700 55.803 -0.234 0.000 0.851 87 Q CB -0.006 28.594 28.738 -0.230 0.000 0.911 87 Q HN 0.378 nan 8.270 nan 0.000 0.418 88 E N 0.306 120.273 120.200 -0.389 0.000 2.265 88 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 88 E C 1.929 178.413 176.600 -0.194 0.000 0.996 88 E CA 0.741 56.947 56.400 -0.323 0.000 0.832 88 E CB -0.027 29.387 29.700 -0.477 0.000 0.756 88 E HN 0.490 nan 8.360 nan 0.000 0.491 89 L N -0.207 120.906 121.223 -0.183 0.000 2.529 89 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 89 L C 2.321 179.133 176.870 -0.097 0.000 1.113 89 L CA -0.039 54.727 54.840 -0.123 0.000 0.861 89 L CB 0.019 42.003 42.059 -0.125 0.000 1.012 89 L HN -0.023 nan 8.230 nan 0.000 0.461 90 R N 0.988 121.424 120.500 -0.106 0.000 2.103 90 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 90 R C -0.605 175.664 176.300 -0.052 0.000 1.142 90 R CA 1.979 58.032 56.100 -0.079 0.000 0.960 90 R CB -1.229 29.021 30.300 -0.083 0.000 0.858 90 R HN 0.202 nan 8.270 nan 0.000 0.439 91 P HA -0.098 nan 4.420 nan 0.000 0.215 91 P C 0.870 178.155 177.300 -0.025 0.000 1.153 91 P CA 1.608 64.689 63.100 -0.031 0.000 0.853 91 P CB 0.034 31.716 31.700 -0.030 0.000 0.788 92 T N -0.597 113.938 114.554 -0.031 0.000 2.812 92 T HA -0.029 4.321 4.350 -0.000 0.000 0.264 92 T C 1.699 176.389 174.700 -0.018 0.000 1.042 92 T CA 0.913 63.000 62.100 -0.023 0.000 1.140 92 T CB -0.842 68.008 68.868 -0.029 0.000 0.870 92 T HN 0.025 nan 8.240 nan 0.000 0.445 93 L N 1.090 122.297 121.223 -0.027 0.000 2.012 93 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 93 L C 2.385 179.259 176.870 0.006 0.000 1.073 93 L CA 1.578 56.410 54.840 -0.013 0.000 0.748 93 L CB -0.828 41.216 42.059 -0.026 0.000 0.891 93 L HN 0.363 nan 8.230 nan 0.000 0.431 94 N N -0.375 118.323 118.700 -0.004 0.000 2.069 94 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 94 N C 1.876 177.391 175.510 0.008 0.000 1.031 94 N CA 1.330 54.382 53.050 0.003 0.000 0.852 94 N CB -0.106 38.377 38.487 -0.006 0.000 1.018 94 N HN 0.381 nan 8.380 nan 0.000 0.423 95 E N 1.210 121.412 120.200 0.004 0.000 2.085 95 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 95 E C 1.480 178.090 176.600 0.017 0.000 0.994 95 E CA 0.913 57.318 56.400 0.008 0.000 0.801 95 E CB 0.044 29.746 29.700 0.004 0.000 0.743 95 E HN 0.368 nan 8.360 nan 0.000 0.453 96 L N -0.280 120.957 121.223 0.023 0.000 2.592 96 L HA 0.219 4.559 4.340 -0.000 0.000 0.227 96 L C 1.218 178.128 176.870 0.067 0.000 1.127 96 L CA 0.285 55.150 54.840 0.041 0.000 0.884 96 L CB 0.048 42.129 42.059 0.037 0.000 1.065 96 L HN 0.367 nan 8.230 nan 0.000 0.457 97 G N 1.848 110.685 108.800 0.060 0.000 2.273 97 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 97 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 97 G C 0.077 175.081 174.900 0.174 0.000 1.047 97 G CA 0.005 45.155 45.100 0.082 0.000 0.869 97 G HN 0.358 nan 8.290 nan 0.000 0.502 98 I N 1.200 121.858 120.570 0.147 0.000 2.325 98 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 98 I C 0.778 176.988 176.117 0.156 0.000 1.019 98 I CA -0.274 61.137 61.300 0.186 0.000 1.302 98 I CB 1.380 39.392 38.000 0.019 0.000 1.401 98 I HN 0.100 nan 8.210 nan 0.000 0.485 99 S N 4.053 119.914 115.700 0.269 0.000 2.565 99 S HA 0.265 4.735 4.470 -0.000 0.000 0.274 99 S C 0.399 175.058 174.600 0.097 0.000 1.309 99 S CA -0.758 57.549 58.200 0.179 0.000 1.043 99 S CB 1.097 64.445 63.200 0.246 0.000 0.939 99 S HN 0.750 nan 8.310 nan 0.000 0.504 100 T N 1.189 115.782 114.554 0.065 0.000 2.828 100 T HA 0.257 4.607 4.350 -0.000 0.000 0.290 100 T C -2.090 172.655 174.700 0.073 0.000 1.019 100 T CA -1.588 60.547 62.100 0.059 0.000 1.031 100 T CB 0.207 69.115 68.868 0.067 0.000 1.001 100 T HN 0.184 nan 8.240 nan 0.000 0.531 101 P HA -0.091 nan 4.420 nan 0.000 0.216 101 P C 1.226 178.563 177.300 0.062 0.000 1.150 101 P CA 1.076 64.208 63.100 0.053 0.000 0.843 101 P CB 0.051 31.766 31.700 0.025 0.000 0.787 102 E N -0.281 119.972 120.200 0.087 0.000 2.072 102 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 102 E C 1.916 178.551 176.600 0.057 0.000 0.985 102 E CA 1.108 57.552 56.400 0.073 0.000 0.801 102 E CB -0.791 28.969 29.700 0.101 0.000 0.750 102 E HN 0.385 nan 8.360 nan 0.000 0.452 103 E N -0.001 120.235 120.200 0.061 0.000 2.204 103 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 103 E C 1.275 177.910 176.600 0.057 0.000 0.990 103 E CA 0.611 57.043 56.400 0.053 0.000 0.821 103 E CB -0.003 29.730 29.700 0.056 0.000 0.750 103 E HN 0.238 nan 8.360 nan 0.000 0.477 104 L N -0.614 120.650 121.223 0.069 0.000 2.611 104 L HA 0.202 4.542 4.340 -0.000 0.000 0.229 104 L C 1.328 178.227 176.870 0.048 0.000 1.137 104 L CA 0.171 55.053 54.840 0.070 0.000 0.901 104 L CB -0.019 42.101 42.059 0.102 0.000 1.098 104 L HN 0.237 nan 8.230 nan 0.000 0.456 105 G N 0.688 109.511 108.800 0.038 0.000 2.180 105 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 105 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 105 G C 0.783 175.695 174.900 0.021 0.000 0.989 105 G CA 0.487 45.603 45.100 0.026 0.000 0.692 105 G HN 0.406 nan 8.290 nan 0.000 0.526 106 L N 0.804 122.041 121.223 0.024 0.000 2.591 106 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 106 L C 2.252 179.119 176.870 -0.005 0.000 1.133 106 L CA 0.859 55.706 54.840 0.012 0.000 0.880 106 L CB -0.077 41.992 42.059 0.016 0.000 1.033 106 L HN 0.420 nan 8.230 nan 0.000 0.450 107 D N -0.090 120.308 120.400 -0.003 0.000 2.355 107 D HA -0.090 4.550 4.640 -0.000 0.000 0.218 107 D C 0.495 176.787 176.300 -0.014 0.000 1.004 107 D CA 0.197 54.187 54.000 -0.017 0.000 0.880 107 D CB 0.089 40.884 40.800 -0.008 0.000 0.911 107 D HN 0.177 nan 8.370 nan 0.000 0.528 108 K N 0.991 121.388 120.400 -0.005 0.000 2.249 108 K HA 0.304 4.624 4.320 -0.000 0.000 0.280 108 K C 0.554 177.148 176.600 -0.009 0.000 1.033 108 K CA -0.669 55.615 56.287 -0.005 0.000 0.946 108 K CB 2.400 34.900 32.500 0.001 0.000 1.005 108 K HN -0.017 nan 8.250 nan 0.000 0.469 109 V N 0.000 119.907 119.914 -0.011 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 109 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556