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 3a7m_1_B DATA FIRST_RESID 2 DATA SEQUENCE TSTVEFINRW QRIALLSQSL LELAQRGEWD LLLQQEVSYL QSIETVXEKQ DATA SEQUENCE TPPGITRSIQ DXVAGYIKQT LDNEQLLKGL LQQRLDELSS LIGQSTRQKS DATA SEQUENCE LNNAYGRLSG XLLVPDA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.731 174.700 0.051 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.892 68.868 0.040 0.000 0.612 3 S N 0.152 115.881 115.700 0.048 0.000 2.481 3 S HA -0.003 4.468 4.470 0.000 0.000 0.231 3 S C 2.198 176.863 174.600 0.109 0.000 0.996 3 S CA 1.591 59.828 58.200 0.060 0.000 0.942 3 S CB -0.592 62.624 63.200 0.027 0.000 0.768 3 S HN 1.009 nan 8.310 nan 0.000 0.520 4 T N -0.610 114.010 114.554 0.110 0.000 2.978 4 T HA 0.030 4.380 4.350 0.000 0.000 0.262 4 T C 1.919 176.740 174.700 0.202 0.000 1.063 4 T CA 0.983 63.189 62.100 0.178 0.000 1.140 4 T CB -0.495 68.451 68.868 0.130 0.000 0.886 4 T HN 0.252 nan 8.240 nan 0.000 0.470 5 V N 0.769 120.760 119.914 0.128 0.000 2.488 5 V HA 0.008 4.128 4.120 0.000 0.000 0.246 5 V C 2.426 178.579 176.094 0.099 0.000 1.046 5 V CA 1.551 63.910 62.300 0.100 0.000 1.053 5 V CB -0.609 31.252 31.823 0.064 0.000 0.679 5 V HN 0.304 nan 8.190 nan 0.000 0.458 6 E N 0.103 120.370 120.200 0.111 0.000 2.118 6 E HA -0.183 4.167 4.350 0.000 0.000 0.195 6 E C 1.940 178.638 176.600 0.163 0.000 0.992 6 E CA 1.773 58.234 56.400 0.101 0.000 0.804 6 E CB -0.452 29.303 29.700 0.091 0.000 0.741 6 E HN 0.753 nan 8.360 nan 0.000 0.458 7 F N 1.803 121.789 119.950 0.060 0.000 2.051 7 F HA -0.150 4.378 4.527 0.000 0.000 0.296 7 F C 2.230 178.127 175.800 0.162 0.000 1.122 7 F CA 1.082 59.150 58.000 0.114 0.000 1.201 7 F CB -0.698 38.370 39.000 0.114 0.000 0.978 7 F HN -0.128 nan 8.300 nan 0.000 0.472 8 I N 0.561 121.116 120.570 -0.026 0.000 2.087 8 I HA -0.434 3.736 4.170 0.000 0.000 0.240 8 I C 2.561 178.605 176.117 -0.121 0.000 1.054 8 I CA 2.091 63.327 61.300 -0.106 0.000 1.311 8 I CB -0.955 37.063 38.000 0.031 0.000 1.024 8 I HN 0.341 nan 8.210 nan 0.000 0.402 9 N N 1.050 119.708 118.700 -0.070 0.000 2.094 9 N HA -0.238 4.502 4.740 0.000 0.000 0.191 9 N C 2.054 177.476 175.510 -0.147 0.000 1.023 9 N CA 1.598 54.585 53.050 -0.105 0.000 0.857 9 N CB -0.005 38.454 38.487 -0.046 0.000 1.013 9 N HN 0.329 nan 8.380 nan 0.000 0.426 10 R N -0.596 119.830 120.500 -0.123 0.000 2.096 10 R HA -0.174 4.167 4.340 0.000 0.000 0.240 10 R C 1.969 178.057 176.300 -0.352 0.000 1.139 10 R CA 1.922 57.896 56.100 -0.209 0.000 0.952 10 R CB -0.367 29.822 30.300 -0.185 0.000 0.854 10 R HN 0.434 nan 8.270 nan 0.000 0.436 11 W N 0.916 122.056 121.300 -0.266 0.000 2.584 11 W HA -0.026 4.634 4.660 0.000 0.000 0.264 11 W C 2.280 178.545 176.519 -0.423 0.000 1.264 11 W CA 0.469 57.646 57.345 -0.281 0.000 1.306 11 W CB 0.144 29.424 29.460 -0.301 0.000 1.110 11 W HN 0.186 nan 8.180 nan 0.000 0.606 12 Q N -0.030 119.515 119.800 -0.426 0.000 2.079 12 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 12 Q C 2.306 178.139 176.000 -0.278 0.000 0.974 12 Q CA 1.152 56.559 55.803 -0.659 0.000 0.840 12 Q CB -0.340 28.084 28.738 -0.522 0.000 0.898 12 Q HN 0.256 nan 8.270 nan 0.000 0.430 13 R N 0.748 121.123 120.500 -0.207 0.000 2.091 13 R HA -0.143 4.197 4.340 0.000 0.000 0.238 13 R C 2.065 178.312 176.300 -0.088 0.000 1.136 13 R CA 1.205 57.224 56.100 -0.134 0.000 0.959 13 R CB -0.167 30.048 30.300 -0.141 0.000 0.856 13 R HN 0.257 nan 8.270 nan 0.000 0.437 14 I N 0.522 121.020 120.570 -0.121 0.000 2.233 14 I HA -0.200 3.970 4.170 0.000 0.000 0.243 14 I C 2.540 178.739 176.117 0.136 0.000 1.093 14 I CA 1.059 62.352 61.300 -0.013 0.000 1.380 14 I CB -0.348 37.529 38.000 -0.206 0.000 1.067 14 I HN 0.270 nan 8.210 nan 0.000 0.413 15 A N 0.925 123.825 122.820 0.132 0.000 1.958 15 A HA -0.228 4.092 4.320 0.000 0.000 0.221 15 A C 2.278 179.927 177.584 0.108 0.000 1.178 15 A CA 1.660 53.811 52.037 0.189 0.000 0.642 15 A CB -0.876 18.276 19.000 0.254 0.000 0.816 15 A HN 0.395 nan 8.150 nan 0.000 0.453 16 L N -0.997 120.252 121.223 0.043 0.000 1.988 16 L HA -0.167 4.173 4.340 0.000 0.000 0.207 16 L C 2.580 179.440 176.870 -0.018 0.000 1.071 16 L CA 1.328 56.175 54.840 0.011 0.000 0.744 16 L CB -0.595 41.455 42.059 -0.015 0.000 0.893 16 L HN 0.374 nan 8.230 nan 0.000 0.433 17 L N -0.220 120.996 121.223 -0.012 0.000 2.137 17 L HA -0.271 4.069 4.340 0.000 0.000 0.213 17 L C 2.871 179.554 176.870 -0.313 0.000 1.085 17 L CA 1.592 56.381 54.840 -0.085 0.000 0.760 17 L CB -0.772 41.329 42.059 0.070 0.000 0.893 17 L HN 0.455 nan 8.230 nan 0.000 0.434 18 S N -0.552 115.013 115.700 -0.225 0.000 2.355 18 S HA -0.282 4.188 4.470 0.000 0.000 0.222 18 S C 1.966 176.448 174.600 -0.196 0.000 1.031 18 S CA 1.219 59.219 58.200 -0.333 0.000 0.993 18 S CB -0.418 62.811 63.200 0.049 0.000 0.859 18 S HN 0.391 nan 8.310 nan 0.000 0.453 19 Q N 1.808 121.557 119.800 -0.085 0.000 2.224 19 Q HA -0.000 4.340 4.340 0.000 0.000 0.203 19 Q C 2.165 178.110 176.000 -0.091 0.000 0.970 19 Q CA 1.727 57.495 55.803 -0.059 0.000 0.865 19 Q CB -0.899 27.831 28.738 -0.015 0.000 0.922 19 Q HN 0.637 nan 8.270 nan 0.000 0.445 20 S N -0.697 114.931 115.700 -0.120 0.000 2.348 20 S HA -0.094 4.376 4.470 0.000 0.000 0.221 20 S C 1.759 176.272 174.600 -0.145 0.000 1.033 20 S CA 1.335 59.462 58.200 -0.121 0.000 1.010 20 S CB -0.336 62.792 63.200 -0.120 0.000 0.891 20 S HN 0.542 nan 8.310 nan 0.000 0.442 21 L N 1.121 122.223 121.223 -0.202 0.000 2.201 21 L HA 0.024 4.364 4.340 0.000 0.000 0.212 21 L C 2.572 179.354 176.870 -0.147 0.000 1.105 21 L CA 0.711 55.441 54.840 -0.184 0.000 0.775 21 L CB -0.635 41.283 42.059 -0.235 0.000 0.913 21 L HN 0.376 nan 8.230 nan 0.000 0.440 22 L N 0.146 121.291 121.223 -0.130 0.000 2.127 22 L HA -0.235 4.105 4.340 0.000 0.000 0.211 22 L C 2.538 179.344 176.870 -0.106 0.000 1.089 22 L CA 1.567 56.353 54.840 -0.089 0.000 0.757 22 L CB -0.075 41.947 42.059 -0.062 0.000 0.899 22 L HN 0.412 nan 8.230 nan 0.000 0.434 23 E N -0.294 119.835 120.200 -0.117 0.000 2.051 23 E HA -0.196 4.154 4.350 0.000 0.000 0.189 23 E C 2.170 178.660 176.600 -0.183 0.000 0.979 23 E CA 0.633 56.957 56.400 -0.127 0.000 0.803 23 E CB -0.184 29.456 29.700 -0.101 0.000 0.761 23 E HN 0.446 nan 8.360 nan 0.000 0.451 24 L N 0.634 121.745 121.223 -0.187 0.000 2.456 24 L HA -0.243 4.097 4.340 0.000 0.000 0.225 24 L C 2.076 178.690 176.870 -0.426 0.000 1.142 24 L CA 0.927 55.623 54.840 -0.240 0.000 0.796 24 L CB -0.199 41.754 42.059 -0.177 0.000 0.920 24 L HN 0.183 nan 8.230 nan 0.000 0.446 25 A N -1.895 120.672 122.820 -0.421 0.000 1.997 25 A HA 0.002 4.323 4.320 0.000 0.000 0.198 25 A C 2.041 179.348 177.584 -0.461 0.000 1.449 25 A CA -0.120 51.504 52.037 -0.689 0.000 0.908 25 A CB -0.002 18.791 19.000 -0.345 0.000 0.984 25 A HN 0.279 nan 8.150 nan 0.000 0.487 26 Q N 0.053 119.710 119.800 -0.237 0.000 2.181 26 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 26 Q C 2.125 178.033 176.000 -0.153 0.000 0.980 26 Q CA 1.529 57.249 55.803 -0.138 0.000 0.862 26 Q CB -0.103 28.581 28.738 -0.091 0.000 0.905 26 Q HN 0.571 nan 8.270 nan 0.000 0.429 27 R N -1.708 118.667 120.500 -0.208 0.000 2.090 27 R HA 0.058 4.398 4.340 0.000 0.000 0.219 27 R C 1.384 177.546 176.300 -0.231 0.000 1.100 27 R CA 1.028 57.022 56.100 -0.177 0.000 0.991 27 R CB 0.447 30.653 30.300 -0.156 0.000 0.893 27 R HN 0.362 nan 8.270 nan 0.000 0.443 28 G N 0.663 109.201 108.800 -0.436 0.000 2.370 28 G HA2 -0.157 3.803 3.960 0.000 0.000 0.174 28 G HA3 -0.157 3.803 3.960 0.000 0.000 0.174 28 G C -0.577 173.876 174.900 -0.745 0.000 1.002 28 G CA -0.640 44.125 45.100 -0.559 0.000 0.730 28 G HN 0.137 nan 8.290 nan 0.000 0.497 29 E N 0.989 120.852 120.200 -0.561 0.000 1.791 29 E HA 0.384 4.734 4.350 0.000 0.000 0.263 29 E C 0.743 177.124 176.600 -0.364 0.000 1.213 29 E CA -0.265 55.917 56.400 -0.362 0.000 0.991 29 E CB -0.268 29.311 29.700 -0.201 0.000 1.068 29 E HN 0.645 nan 8.360 nan 0.000 0.417 30 W N 1.352 122.647 121.300 -0.008 0.000 2.494 30 W HA 0.024 4.684 4.660 0.000 0.000 0.286 30 W C 1.355 177.871 176.519 -0.005 0.000 1.218 30 W CA -0.045 57.296 57.345 -0.007 0.000 1.313 30 W CB 0.076 29.533 29.460 -0.004 0.000 1.105 30 W HN 0.363 nan 8.180 nan 0.000 0.561 31 D N 1.108 121.632 120.400 0.207 0.000 2.149 31 D HA -0.193 4.447 4.640 0.000 0.000 0.194 31 D C 2.075 178.417 176.300 0.071 0.000 1.001 31 D CA 1.586 55.657 54.000 0.118 0.000 0.849 31 D CB -0.558 40.290 40.800 0.081 0.000 0.939 31 D HN 0.208 nan 8.370 nan 0.000 0.449 32 L N 0.082 121.326 121.223 0.035 0.000 1.982 32 L HA -0.151 4.189 4.340 0.000 0.000 0.206 32 L C 2.530 179.409 176.870 0.015 0.000 1.078 32 L CA 0.392 55.236 54.840 0.006 0.000 0.749 32 L CB -0.555 41.484 42.059 -0.032 0.000 0.894 32 L HN 0.032 nan 8.230 nan 0.000 0.436 33 L N 0.119 121.343 121.223 0.000 0.000 2.082 33 L HA -0.313 4.027 4.340 0.000 0.000 0.223 33 L C 2.330 179.236 176.870 0.060 0.000 1.086 33 L CA 1.942 56.790 54.840 0.014 0.000 0.793 33 L CB -0.683 41.391 42.059 0.025 0.000 0.896 33 L HN 0.159 nan 8.230 nan 0.000 0.441 34 L N -1.164 120.116 121.223 0.094 0.000 2.079 34 L HA -0.266 4.074 4.340 0.000 0.000 0.210 34 L C 2.703 179.610 176.870 0.061 0.000 1.081 34 L CA 1.709 56.602 54.840 0.088 0.000 0.752 34 L CB -0.391 41.724 42.059 0.093 0.000 0.896 34 L HN 0.492 nan 8.230 nan 0.000 0.433 35 Q N -0.927 118.901 119.800 0.047 0.000 2.049 35 Q HA -0.211 4.129 4.340 0.000 0.000 0.198 35 Q C 2.077 178.098 176.000 0.036 0.000 0.971 35 Q CA 1.183 57.007 55.803 0.035 0.000 0.833 35 Q CB -0.117 28.635 28.738 0.024 0.000 0.896 35 Q HN 0.569 nan 8.270 nan 0.000 0.434 36 Q N 0.423 120.240 119.800 0.029 0.000 2.488 36 Q HA -0.168 4.172 4.340 0.000 0.000 0.211 36 Q C 1.726 177.767 176.000 0.070 0.000 0.967 36 Q CA 0.998 56.819 55.803 0.031 0.000 0.926 36 Q CB 0.153 28.890 28.738 -0.002 0.000 0.992 36 Q HN 0.340 nan 8.270 nan 0.000 0.506 37 E N 0.158 120.407 120.200 0.082 0.000 2.076 37 E HA -0.131 4.219 4.350 0.000 0.000 0.190 37 E C 1.748 178.429 176.600 0.136 0.000 0.979 37 E CA 1.329 57.815 56.400 0.143 0.000 0.807 37 E CB -0.379 29.396 29.700 0.126 0.000 0.761 37 E HN 0.098 nan 8.360 nan 0.000 0.454 38 V N 1.140 121.103 119.914 0.081 0.000 2.370 38 V HA -0.324 3.796 4.120 0.000 0.000 0.252 38 V C 2.337 178.458 176.094 0.044 0.000 1.068 38 V CA 2.035 64.367 62.300 0.052 0.000 1.061 38 V CB -1.067 30.777 31.823 0.035 0.000 0.656 38 V HN 0.306 nan 8.190 nan 0.000 0.455 39 S N -0.752 114.984 115.700 0.059 0.000 2.335 39 S HA -0.163 4.307 4.470 0.000 0.000 0.217 39 S C 1.889 176.529 174.600 0.068 0.000 1.032 39 S CA 1.374 59.603 58.200 0.047 0.000 0.985 39 S CB -0.661 62.567 63.200 0.046 0.000 0.896 39 S HN 0.605 nan 8.310 nan 0.000 0.445 40 Y N 2.290 122.574 120.300 -0.026 0.000 2.173 40 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 40 Y C 1.932 177.812 175.900 -0.033 0.000 1.192 40 Y CA 1.119 59.200 58.100 -0.032 0.000 1.176 40 Y CB -0.514 37.937 38.460 -0.016 0.000 0.969 40 Y HN 0.189 nan 8.280 nan 0.000 0.519 41 L N -0.516 120.659 121.223 -0.081 0.000 2.023 41 L HA -0.207 4.133 4.340 0.000 0.000 0.205 41 L C 2.490 179.275 176.870 -0.142 0.000 1.073 41 L CA 1.409 56.145 54.840 -0.173 0.000 0.745 41 L CB -0.472 41.554 42.059 -0.054 0.000 0.900 41 L HN 0.194 nan 8.230 nan 0.000 0.435 42 Q N -0.448 119.309 119.800 -0.072 0.000 2.248 42 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 42 Q C 2.212 178.156 176.000 -0.093 0.000 0.984 42 Q CA 1.724 57.489 55.803 -0.064 0.000 0.875 42 Q CB -0.086 28.632 28.738 -0.033 0.000 0.910 42 Q HN 0.528 nan 8.270 nan 0.000 0.433 43 S N 0.518 116.146 115.700 -0.119 0.000 2.348 43 S HA -0.011 4.459 4.470 0.000 0.000 0.219 43 S C 2.058 176.515 174.600 -0.238 0.000 1.033 43 S CA 0.529 58.639 58.200 -0.151 0.000 0.974 43 S CB -0.141 62.990 63.200 -0.116 0.000 0.868 43 S HN 0.302 nan 8.310 nan 0.000 0.459 44 I N 1.817 122.198 120.570 -0.315 0.000 2.208 44 I HA -0.236 3.934 4.170 0.000 0.000 0.245 44 I C 2.580 178.567 176.117 -0.217 0.000 1.097 44 I CA 1.366 62.456 61.300 -0.350 0.000 1.363 44 I CB -0.453 37.329 38.000 -0.363 0.000 1.051 44 I HN 0.326 nan 8.210 nan 0.000 0.413 45 E N 0.384 120.492 120.200 -0.153 0.000 2.058 45 E HA -0.197 4.153 4.350 0.000 0.000 0.194 45 E C 2.192 178.748 176.600 -0.073 0.000 0.997 45 E CA 1.983 58.332 56.400 -0.085 0.000 0.801 45 E CB -0.039 29.622 29.700 -0.066 0.000 0.746 45 E HN 0.449 nan 8.360 nan 0.000 0.450 46 T N 0.787 115.285 114.554 -0.093 0.000 2.674 46 T HA -0.092 4.258 4.350 0.000 0.000 0.265 46 T C 1.196 175.850 174.700 -0.077 0.000 1.039 46 T CA 0.512 62.567 62.100 -0.074 0.000 1.150 46 T CB -0.120 68.700 68.868 -0.079 0.000 0.864 46 T HN -0.073 nan 8.240 nan 0.000 0.427 50 K N 1.066 121.494 120.400 0.045 0.000 2.117 50 K HA 0.312 4.632 4.320 0.000 0.000 0.240 50 K C -0.370 176.251 176.600 0.036 0.000 1.031 50 K CA -0.275 56.038 56.287 0.044 0.000 0.909 50 K CB 0.890 33.437 32.500 0.078 0.000 1.097 50 K HN -0.015 nan 8.250 nan 0.000 0.492 51 Q N 0.371 120.178 119.800 0.012 0.000 2.340 51 Q HA 0.258 4.598 4.340 0.000 0.000 0.259 51 Q C -1.231 174.717 176.000 -0.086 0.000 0.964 51 Q CA 0.000 55.788 55.803 -0.025 0.000 0.900 51 Q CB 1.148 29.871 28.738 -0.025 0.000 1.228 51 Q HN 0.573 nan 8.270 nan 0.000 0.449 52 T N 7.353 121.813 114.554 -0.158 0.000 2.867 52 T HA 0.168 4.518 4.350 0.000 0.000 0.297 52 T C -2.084 172.429 174.700 -0.312 0.000 0.989 52 T CA -0.692 61.164 62.100 -0.405 0.000 1.159 52 T CB 0.157 68.782 68.868 -0.406 0.000 0.928 52 T HN 0.568 nan 8.240 nan 0.000 0.538 53 P HA 0.031 nan 4.420 nan 0.000 0.270 53 P C -1.752 175.468 177.300 -0.133 0.000 1.216 53 P CA -1.046 61.952 63.100 -0.171 0.000 0.788 53 P CB 0.267 31.896 31.700 -0.118 0.000 0.883 54 P HA -0.073 nan 4.420 nan 0.000 0.212 54 P C 1.366 178.642 177.300 -0.041 0.000 1.179 54 P CA 1.309 64.377 63.100 -0.053 0.000 0.898 54 P CB -0.621 31.060 31.700 -0.032 0.000 0.775 55 G N 0.817 109.603 108.800 -0.024 0.000 3.302 55 G HA2 0.042 4.002 3.960 0.000 0.000 0.220 55 G HA3 0.042 4.002 3.960 0.000 0.000 0.220 55 G C 0.565 175.467 174.900 0.002 0.000 1.297 55 G CA -0.390 44.706 45.100 -0.007 0.000 1.213 55 G HN 0.345 nan 8.290 nan 0.000 0.508 56 I N 1.562 122.124 120.570 -0.013 0.000 2.598 56 I HA 0.221 4.391 4.170 0.000 0.000 0.284 56 I C 0.788 176.919 176.117 0.024 0.000 1.140 56 I CA -0.082 61.226 61.300 0.013 0.000 1.420 56 I CB 0.915 38.905 38.000 -0.016 0.000 1.387 56 I HN 0.108 nan 8.210 nan 0.000 0.553 57 T N 4.836 119.416 114.554 0.043 0.000 2.945 57 T HA 0.304 4.654 4.350 0.000 0.000 0.286 57 T C 1.009 175.731 174.700 0.037 0.000 1.025 57 T CA -0.705 61.415 62.100 0.033 0.000 1.039 57 T CB 1.775 70.662 68.868 0.032 0.000 1.068 57 T HN 0.777 nan 8.240 nan 0.000 0.497 58 R N 1.859 122.373 120.500 0.024 0.000 2.105 58 R HA -0.060 4.280 4.340 0.000 0.000 0.239 58 R C 2.359 178.670 176.300 0.019 0.000 1.135 58 R CA 2.346 58.457 56.100 0.018 0.000 0.967 58 R CB -0.974 29.331 30.300 0.008 0.000 0.861 58 R HN 0.704 nan 8.270 nan 0.000 0.442 59 S N 0.176 115.888 115.700 0.021 0.000 2.353 59 S HA -0.133 4.337 4.470 0.000 0.000 0.222 59 S C 1.902 176.520 174.600 0.030 0.000 1.035 59 S CA 1.591 59.802 58.200 0.018 0.000 1.025 59 S CB -0.321 62.892 63.200 0.021 0.000 0.902 59 S HN 0.302 nan 8.310 nan 0.000 0.440 60 I N 1.593 122.197 120.570 0.056 0.000 2.142 60 I HA -0.265 3.905 4.170 0.000 0.000 0.240 60 I C 2.891 179.063 176.117 0.092 0.000 1.078 60 I CA 1.508 62.862 61.300 0.091 0.000 1.343 60 I CB -0.550 37.534 38.000 0.140 0.000 1.046 60 I HN 0.393 nan 8.210 nan 0.000 0.405 61 Q N 1.085 120.940 119.800 0.092 0.000 2.096 61 Q HA -0.224 4.117 4.340 0.000 0.000 0.208 61 Q C 0.504 176.509 176.000 0.009 0.000 0.993 61 Q CA 1.677 57.526 55.803 0.076 0.000 0.862 61 Q CB -0.031 28.736 28.738 0.050 0.000 0.915 61 Q HN 0.418 nan 8.270 nan 0.000 0.416 65 A N 0.981 123.683 122.820 -0.197 0.000 1.908 65 A HA -0.070 4.250 4.320 0.000 0.000 0.218 65 A C 2.193 179.677 177.584 -0.166 0.000 1.181 65 A CA 2.831 54.747 52.037 -0.202 0.000 0.627 65 A CB -1.124 17.797 19.000 -0.132 0.000 0.818 65 A HN 0.888 nan 8.150 nan 0.000 0.445 66 G N -1.733 106.963 108.800 -0.174 0.000 2.440 66 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 66 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 66 G C 1.490 176.285 174.900 -0.176 0.000 1.154 66 G CA 1.169 46.149 45.100 -0.200 0.000 0.767 66 G HN 0.604 nan 8.290 nan 0.000 0.552 67 Y N 0.626 120.887 120.300 -0.065 0.000 2.128 67 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 67 Y C 2.851 178.763 175.900 0.020 0.000 1.154 67 Y CA 1.003 59.105 58.100 0.005 0.000 1.149 67 Y CB -0.143 38.351 38.460 0.056 0.000 0.976 67 Y HN 0.116 nan 8.280 nan 0.000 0.505 68 I N -0.019 120.565 120.570 0.023 0.000 2.208 68 I HA -0.346 3.825 4.170 0.000 0.000 0.245 68 I C 2.176 178.307 176.117 0.023 0.000 1.097 68 I CA 1.544 62.809 61.300 -0.058 0.000 1.363 68 I CB -0.448 37.320 38.000 -0.386 0.000 1.051 68 I HN 0.230 nan 8.210 nan 0.000 0.413 69 K N 0.340 120.729 120.400 -0.019 0.000 2.002 69 K HA -0.221 4.099 4.320 0.000 0.000 0.209 69 K C 2.239 178.861 176.600 0.036 0.000 1.048 69 K CA 1.275 57.560 56.287 -0.004 0.000 0.930 69 K CB -0.233 32.245 32.500 -0.036 0.000 0.714 69 K HN 0.284 nan 8.250 nan 0.000 0.438 70 Q N 0.330 120.157 119.800 0.046 0.000 2.096 70 Q HA -0.207 4.133 4.340 0.000 0.000 0.208 70 Q C 2.024 178.090 176.000 0.111 0.000 0.993 70 Q CA 2.388 58.235 55.803 0.073 0.000 0.862 70 Q CB -0.235 28.566 28.738 0.105 0.000 0.915 70 Q HN 0.401 nan 8.270 nan 0.000 0.416 71 T N 1.644 116.299 114.554 0.168 0.000 2.622 71 T HA -0.174 4.176 4.350 0.000 0.000 0.266 71 T C 1.953 176.755 174.700 0.170 0.000 1.047 71 T CA 1.299 63.526 62.100 0.212 0.000 1.159 71 T CB -0.453 68.602 68.868 0.312 0.000 0.863 71 T HN 0.242 nan 8.240 nan 0.000 0.422 72 L N 0.901 122.205 121.223 0.135 0.000 2.127 72 L HA -0.158 4.182 4.340 0.000 0.000 0.211 72 L C 2.444 179.362 176.870 0.080 0.000 1.089 72 L CA 1.170 56.071 54.840 0.102 0.000 0.757 72 L CB -0.555 41.544 42.059 0.067 0.000 0.899 72 L HN 0.236 nan 8.230 nan 0.000 0.434 73 D N -0.414 120.027 120.400 0.067 0.000 2.149 73 D HA -0.121 4.519 4.640 0.000 0.000 0.201 73 D C 1.869 178.199 176.300 0.050 0.000 0.972 73 D CA 0.868 54.897 54.000 0.049 0.000 0.835 73 D CB -0.138 40.683 40.800 0.035 0.000 0.966 73 D HN 0.327 nan 8.370 nan 0.000 0.476 74 N N 0.825 119.562 118.700 0.060 0.000 2.300 74 N HA -0.129 4.611 4.740 0.000 0.000 0.179 74 N C 1.656 177.198 175.510 0.054 0.000 1.016 74 N CA 0.493 53.569 53.050 0.043 0.000 0.876 74 N CB -0.180 38.324 38.487 0.030 0.000 0.979 74 N HN 0.142 nan 8.380 nan 0.000 0.432 75 E N 1.475 121.729 120.200 0.090 0.000 2.204 75 E HA -0.172 4.178 4.350 0.000 0.000 0.195 75 E C 1.751 178.400 176.600 0.082 0.000 0.990 75 E CA 1.096 57.562 56.400 0.110 0.000 0.821 75 E CB -0.095 29.695 29.700 0.149 0.000 0.750 75 E HN 0.457 nan 8.360 nan 0.000 0.477 76 Q N -0.682 119.157 119.800 0.065 0.000 2.302 76 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 76 Q C 2.075 178.103 176.000 0.047 0.000 0.936 76 Q CA 0.365 56.200 55.803 0.052 0.000 0.886 76 Q CB 0.116 28.880 28.738 0.043 0.000 0.986 76 Q HN 0.356 nan 8.270 nan 0.000 0.487 77 L N 0.488 121.737 121.223 0.043 0.000 2.044 77 L HA -0.171 4.169 4.340 0.000 0.000 0.205 77 L C 2.427 179.327 176.870 0.049 0.000 1.075 77 L CA 0.468 55.331 54.840 0.038 0.000 0.747 77 L CB -0.523 41.552 42.059 0.026 0.000 0.903 77 L HN 0.312 nan 8.230 nan 0.000 0.435 78 L N 0.776 122.030 121.223 0.050 0.000 1.956 78 L HA -0.287 4.054 4.340 0.000 0.000 0.216 78 L C 2.529 179.453 176.870 0.089 0.000 1.073 78 L CA 2.058 56.938 54.840 0.067 0.000 0.762 78 L CB -0.809 41.283 42.059 0.056 0.000 0.889 78 L HN 0.122 nan 8.230 nan 0.000 0.433 79 K N -0.985 119.462 120.400 0.077 0.000 2.173 79 K HA -0.195 4.126 4.320 0.000 0.000 0.207 79 K C 1.872 178.509 176.600 0.061 0.000 1.046 79 K CA 1.603 57.932 56.287 0.069 0.000 0.929 79 K CB -0.674 31.862 32.500 0.059 0.000 0.720 79 K HN 0.622 nan 8.250 nan 0.000 0.453 80 G N 0.689 109.525 108.800 0.060 0.000 2.424 80 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 80 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 80 G C 1.397 176.338 174.900 0.068 0.000 1.202 80 G CA 0.731 45.863 45.100 0.053 0.000 0.793 80 G HN 0.220 nan 8.290 nan 0.000 0.534 81 L N 0.132 121.414 121.223 0.098 0.000 2.079 81 L HA -0.043 4.297 4.340 0.000 0.000 0.210 81 L C 2.883 179.860 176.870 0.178 0.000 1.081 81 L CA 0.544 55.477 54.840 0.155 0.000 0.752 81 L CB -0.336 41.838 42.059 0.191 0.000 0.896 81 L HN 0.174 nan 8.230 nan 0.000 0.433 82 L N -0.923 120.391 121.223 0.151 0.000 2.027 82 L HA -0.224 4.116 4.340 0.000 0.000 0.206 82 L C 2.662 179.519 176.870 -0.023 0.000 1.074 82 L CA 1.036 55.918 54.840 0.071 0.000 0.745 82 L CB -0.383 41.728 42.059 0.087 0.000 0.898 82 L HN 0.275 nan 8.230 nan 0.000 0.433 83 Q N -0.106 119.699 119.800 0.007 0.000 2.291 83 Q HA -0.228 4.112 4.340 0.000 0.000 0.205 83 Q C 2.049 178.036 176.000 -0.021 0.000 0.970 83 Q CA 1.469 57.265 55.803 -0.011 0.000 0.876 83 Q CB -0.055 28.687 28.738 0.006 0.000 0.935 83 Q HN 0.412 nan 8.270 nan 0.000 0.455 84 Q N -0.983 118.814 119.800 -0.004 0.000 2.096 84 Q HA -0.091 4.249 4.340 0.000 0.000 0.197 84 Q C 1.789 177.764 176.000 -0.042 0.000 0.964 84 Q CA 0.934 56.737 55.803 -0.001 0.000 0.838 84 Q CB 0.090 28.853 28.738 0.042 0.000 0.906 84 Q HN 0.123 nan 8.270 nan 0.000 0.444 85 R N 0.346 120.784 120.500 -0.103 0.000 2.115 85 R HA -0.075 4.265 4.340 0.000 0.000 0.226 85 R C 1.964 178.120 176.300 -0.239 0.000 1.100 85 R CA 0.628 56.583 56.100 -0.242 0.000 0.980 85 R CB -0.557 29.355 30.300 -0.647 0.000 0.875 85 R HN 0.265 nan 8.270 nan 0.000 0.445 86 L N 0.462 121.572 121.223 -0.189 0.000 2.093 86 L HA -0.076 4.264 4.340 0.000 0.000 0.208 86 L C 1.096 177.908 176.870 -0.096 0.000 1.085 86 L CA 1.918 56.672 54.840 -0.143 0.000 0.755 86 L CB -0.661 41.337 42.059 -0.101 0.000 0.904 86 L HN 0.106 nan 8.230 nan 0.000 0.435 87 D N 0.118 120.474 120.400 -0.073 0.000 2.077 87 D HA -0.232 4.408 4.640 0.000 0.000 0.193 87 D C 2.051 178.323 176.300 -0.047 0.000 0.989 87 D CA 1.866 55.838 54.000 -0.047 0.000 0.831 87 D CB -0.251 40.532 40.800 -0.029 0.000 0.979 87 D HN 0.687 nan 8.370 nan 0.000 0.449 88 E N 0.251 120.422 120.200 -0.048 0.000 2.204 88 E HA -0.166 4.185 4.350 0.000 0.000 0.195 88 E C 1.962 178.532 176.600 -0.050 0.000 0.990 88 E CA 0.644 57.020 56.400 -0.039 0.000 0.821 88 E CB -0.201 29.483 29.700 -0.027 0.000 0.750 88 E HN 0.136 nan 8.360 nan 0.000 0.477 89 L N 1.249 122.426 121.223 -0.076 0.000 2.068 89 L HA -0.013 4.327 4.340 0.000 0.000 0.204 89 L C 2.435 179.270 176.870 -0.059 0.000 1.076 89 L CA 1.508 56.302 54.840 -0.078 0.000 0.753 89 L CB -0.668 41.320 42.059 -0.118 0.000 0.910 89 L HN 0.049 nan 8.230 nan 0.000 0.439 90 S N -1.460 114.205 115.700 -0.058 0.000 2.500 90 S HA -0.160 4.310 4.470 0.000 0.000 0.239 90 S C 2.180 176.760 174.600 -0.032 0.000 0.989 90 S CA 1.173 59.347 58.200 -0.043 0.000 0.951 90 S CB -0.245 62.930 63.200 -0.041 0.000 0.759 90 S HN 0.451 nan 8.310 nan 0.000 0.523 91 S N 0.339 116.020 115.700 -0.031 0.000 2.436 91 S HA 0.074 4.544 4.470 0.000 0.000 0.228 91 S C 1.569 176.157 174.600 -0.020 0.000 1.014 91 S CA 0.369 58.556 58.200 -0.022 0.000 0.950 91 S CB -0.120 63.069 63.200 -0.020 0.000 0.784 91 S HN 0.274 nan 8.310 nan 0.000 0.504 92 L N 1.544 122.753 121.223 -0.023 0.000 2.044 92 L HA 0.201 4.541 4.340 0.000 0.000 0.205 92 L C 2.133 178.993 176.870 -0.018 0.000 1.075 92 L CA 1.416 56.245 54.840 -0.019 0.000 0.747 92 L CB -0.795 41.251 42.059 -0.022 0.000 0.903 92 L HN 0.333 nan 8.230 nan 0.000 0.435 93 I N -0.797 119.760 120.570 -0.021 0.000 2.208 93 I HA -0.284 3.886 4.170 0.000 0.000 0.245 93 I C 2.461 178.569 176.117 -0.015 0.000 1.097 93 I CA 1.511 62.799 61.300 -0.019 0.000 1.363 93 I CB -0.898 37.089 38.000 -0.022 0.000 1.051 93 I HN 0.363 nan 8.210 nan 0.000 0.413 94 G N -0.171 108.620 108.800 -0.015 0.000 2.480 94 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 94 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 94 G C 1.518 176.412 174.900 -0.009 0.000 1.200 94 G CA 0.363 45.456 45.100 -0.012 0.000 0.782 94 G HN 0.274 nan 8.290 nan 0.000 0.554 95 Q N 0.295 120.089 119.800 -0.009 0.000 2.152 95 Q HA -0.087 4.253 4.340 0.000 0.000 0.206 95 Q C 2.034 178.031 176.000 -0.005 0.000 0.985 95 Q CA 1.115 56.915 55.803 -0.006 0.000 0.863 95 Q CB -0.518 28.216 28.738 -0.006 0.000 0.904 95 Q HN 0.413 nan 8.270 nan 0.000 0.422 96 S N 0.535 116.231 115.700 -0.007 0.000 2.699 96 S HA 0.079 4.549 4.470 0.000 0.000 0.251 96 S C 0.077 174.674 174.600 -0.006 0.000 1.179 96 S CA -0.170 58.027 58.200 -0.006 0.000 1.200 96 S CB -0.167 63.029 63.200 -0.006 0.000 0.848 96 S HN 0.116 nan 8.310 nan 0.000 0.472 97 T N 2.689 117.240 114.554 -0.005 0.000 3.467 97 T HA 0.168 4.518 4.350 0.000 0.000 0.232 97 T C 1.264 175.962 174.700 -0.002 0.000 0.876 97 T CA -0.270 61.826 62.100 -0.006 0.000 0.939 97 T CB -0.225 68.639 68.868 -0.006 0.000 1.165 97 T HN 0.205 nan 8.240 nan 0.000 0.615 98 R N 0.696 121.195 120.500 -0.001 0.000 2.313 98 R HA 0.137 4.477 4.340 0.000 0.000 0.199 98 R C 2.175 178.477 176.300 0.003 0.000 0.958 98 R CA 0.046 56.148 56.100 0.003 0.000 1.047 98 R CB -0.267 30.036 30.300 0.004 0.000 0.955 98 R HN 0.369 nan 8.270 nan 0.000 0.481 99 Q N 0.830 120.628 119.800 -0.003 0.000 2.197 99 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 99 Q C 1.146 177.144 176.000 -0.004 0.000 0.984 99 Q CA 1.561 57.359 55.803 -0.009 0.000 0.869 99 Q CB 0.279 29.008 28.738 -0.015 0.000 0.906 99 Q HN -0.021 nan 8.270 nan 0.000 0.426 100 K N -0.686 119.715 120.400 0.001 0.000 2.067 100 K HA 0.118 4.439 4.320 0.000 0.000 0.203 100 K C 2.200 178.810 176.600 0.016 0.000 1.048 100 K CA 0.859 57.150 56.287 0.007 0.000 0.954 100 K CB -0.458 32.045 32.500 0.005 0.000 0.737 100 K HN -0.035 nan 8.250 nan 0.000 0.444 101 S N 0.753 116.462 115.700 0.014 0.000 2.374 101 S HA -0.133 4.337 4.470 0.000 0.000 0.227 101 S C 1.705 176.323 174.600 0.029 0.000 1.037 101 S CA 1.260 59.471 58.200 0.019 0.000 1.024 101 S CB -0.233 62.975 63.200 0.014 0.000 0.861 101 S HN 0.094 nan 8.310 nan 0.000 0.456 102 L N 1.919 123.159 121.223 0.029 0.000 2.095 102 L HA 0.086 4.426 4.340 0.000 0.000 0.204 102 L C 2.136 179.049 176.870 0.070 0.000 1.080 102 L CA 1.217 56.085 54.840 0.046 0.000 0.759 102 L CB -0.628 41.449 42.059 0.029 0.000 0.914 102 L HN 0.216 nan 8.230 nan 0.000 0.439 103 N N -0.336 118.388 118.700 0.040 0.000 2.289 103 N HA -0.168 4.572 4.740 0.000 0.000 0.184 103 N C 1.508 177.076 175.510 0.096 0.000 1.016 103 N CA 0.746 53.824 53.050 0.046 0.000 0.872 103 N CB -0.073 38.415 38.487 0.002 0.000 0.973 103 N HN 0.347 nan 8.380 nan 0.000 0.433 104 N N 0.790 119.530 118.700 0.068 0.000 2.207 104 N HA 0.003 4.743 4.740 0.000 0.000 0.182 104 N C 1.564 177.116 175.510 0.070 0.000 1.020 104 N CA 0.920 54.007 53.050 0.061 0.000 0.858 104 N CB -0.343 38.165 38.487 0.036 0.000 0.991 104 N HN 0.177 nan 8.380 nan 0.000 0.427 105 A N -0.281 122.582 122.820 0.071 0.000 2.019 105 A HA -0.165 4.155 4.320 0.000 0.000 0.219 105 A C 2.072 179.704 177.584 0.080 0.000 1.164 105 A CA 0.979 53.052 52.037 0.060 0.000 0.644 105 A CB -0.639 18.394 19.000 0.055 0.000 0.805 105 A HN 0.457 nan 8.150 nan 0.000 0.449 106 Y N 0.108 120.408 120.300 -0.001 0.000 2.201 106 Y HA 0.179 4.730 4.550 0.000 0.000 0.292 106 Y C 2.426 178.326 175.900 -0.001 0.000 1.119 106 Y CA 1.158 59.257 58.100 -0.001 0.000 1.127 106 Y CB -0.793 37.666 38.460 -0.001 0.000 1.019 106 Y HN 0.203 nan 8.280 nan 0.000 0.514 107 G N 0.702 109.659 108.800 0.262 0.000 2.446 107 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 107 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 107 G C 1.725 176.632 174.900 0.011 0.000 1.168 107 G CA 1.049 46.240 45.100 0.152 0.000 0.771 107 G HN 0.352 nan 8.290 nan 0.000 0.551 108 R N -0.505 119.999 120.500 0.006 0.000 2.103 108 R HA -0.068 4.272 4.340 0.000 0.000 0.234 108 R C 2.549 178.814 176.300 -0.059 0.000 1.132 108 R CA 1.496 57.586 56.100 -0.018 0.000 0.925 108 R CB -0.868 29.428 30.300 -0.008 0.000 0.842 108 R HN 0.351 nan 8.270 nan 0.000 0.430 109 L N 1.004 122.172 121.223 -0.092 0.000 2.043 109 L HA -0.196 4.145 4.340 0.000 0.000 0.212 109 L C 2.102 178.866 176.870 -0.176 0.000 1.075 109 L CA 1.829 56.592 54.840 -0.128 0.000 0.752 109 L CB -0.365 41.602 42.059 -0.153 0.000 0.891 109 L HN 0.074 nan 8.230 nan 0.000 0.432 110 S N -0.548 114.990 115.700 -0.271 0.000 2.399 110 S HA 0.015 4.485 4.470 0.000 0.000 0.231 110 S C 1.016 175.546 174.600 -0.117 0.000 1.022 110 S CA 0.780 58.819 58.200 -0.269 0.000 0.983 110 S CB -0.670 62.314 63.200 -0.360 0.000 0.803 110 S HN 0.694 nan 8.310 nan 0.000 0.480 114 L N 0.877 122.092 121.223 -0.013 0.000 2.640 114 L HA 0.215 4.555 4.340 0.000 0.000 0.230 114 L C 0.685 177.547 176.870 -0.013 0.000 1.123 114 L CA -0.202 54.631 54.840 -0.011 0.000 0.900 114 L CB 0.489 42.541 42.059 -0.010 0.000 1.146 114 L HN 0.008 nan 8.230 nan 0.000 0.484 115 V N 0.617 120.522 119.914 -0.016 0.000 2.486 115 V HA 0.023 4.143 4.120 0.000 0.000 0.290 115 V C -1.072 175.014 176.094 -0.014 0.000 0.991 115 V CA -1.379 60.910 62.300 -0.017 0.000 1.142 115 V CB -1.271 30.538 31.823 -0.023 0.000 0.926 115 V HN 0.170 nan 8.190 nan 0.000 0.472 116 P HA 0.344 nan 4.420 nan 0.000 0.306 116 P C -0.357 176.937 177.300 -0.010 0.000 1.301 116 P CA 0.260 63.354 63.100 -0.010 0.000 0.744 116 P CB 0.715 32.409 31.700 -0.009 0.000 1.400 117 D N -3.558 116.837 120.400 -0.009 0.000 2.204 117 D HA 0.328 4.968 4.640 0.000 0.000 0.337 117 D C 0.449 176.745 176.300 -0.007 0.000 1.054 117 D CA -0.126 53.869 54.000 -0.008 0.000 0.869 117 D CB -0.341 40.454 40.800 -0.008 0.000 1.548 117 D HN 0.496 nan 8.370 nan 0.000 0.530 118 A N 0.000 122.816 122.820 -0.006 0.000 2.254 118 A HA 0.000 4.320 4.320 0.000 0.000 0.244 118 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 118 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486