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 3k0d_1_B DATA FIRST_RESID 19 DATA SEQUENCE AKDKEFQVLF VLTILTLISG TIFYSTVEGL RPIDALYFSV VTLTTVGETP DATA SEQUENCE PPQTDFGKIF TILYIFIGIG LVFGFIHKLA VNVQLPSILS NLVPR 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.617 177.584 0.054 0.000 1.274 19 A CA 0.000 52.060 52.037 0.039 0.000 0.836 19 A CB 0.000 19.023 19.000 0.039 0.000 0.831 20 K N 0.869 121.297 120.400 0.047 0.000 2.155 20 K HA -0.143 4.186 4.320 0.016 0.000 0.203 20 K C 1.234 177.891 176.600 0.095 0.000 1.052 20 K CA 1.966 58.289 56.287 0.061 0.000 0.948 20 K CB -0.015 32.497 32.500 0.021 0.000 0.728 20 K HN 0.877 nan 8.250 nan 0.000 0.448 21 D N 1.132 121.574 120.400 0.072 0.000 2.097 21 D HA -0.215 4.435 4.640 0.016 0.000 0.195 21 D C 1.801 178.192 176.300 0.152 0.000 0.989 21 D CA 1.172 55.230 54.000 0.096 0.000 0.827 21 D CB -0.136 40.695 40.800 0.052 0.000 0.966 21 D HN 0.043 nan 8.370 nan 0.000 0.456 22 K N 0.417 120.884 120.400 0.111 0.000 2.167 22 K HA -0.138 4.191 4.320 0.016 0.000 0.203 22 K C 2.150 178.823 176.600 0.122 0.000 1.052 22 K CA 0.816 57.166 56.287 0.106 0.000 0.956 22 K CB 0.023 32.566 32.500 0.071 0.000 0.735 22 K HN 0.244 nan 8.250 nan 0.000 0.451 23 E N -0.025 120.254 120.200 0.131 0.000 2.051 23 E HA -0.234 4.125 4.350 0.016 0.000 0.192 23 E C 1.816 178.529 176.600 0.188 0.000 0.991 23 E CA 1.315 57.797 56.400 0.136 0.000 0.799 23 E CB -0.236 29.541 29.700 0.128 0.000 0.748 23 E HN 0.382 nan 8.360 nan 0.000 0.449 24 F N 1.458 121.465 119.950 0.094 0.000 2.146 24 F HA -0.152 4.384 4.527 0.015 0.000 0.298 24 F C 2.291 178.221 175.800 0.217 0.000 1.096 24 F CA 1.599 59.685 58.000 0.143 0.000 1.275 24 F CB -0.071 38.972 39.000 0.071 0.000 1.008 24 F HN 0.034 nan 8.300 nan 0.000 0.480 25 Q N -0.082 119.801 119.800 0.139 0.000 2.084 25 Q HA -0.178 4.171 4.340 0.016 0.000 0.202 25 Q C 2.350 178.377 176.000 0.045 0.000 0.978 25 Q CA 1.976 57.817 55.803 0.063 0.000 0.844 25 Q CB -0.536 28.279 28.738 0.129 0.000 0.898 25 Q HN 0.373 nan 8.270 nan 0.000 0.426 26 V N 1.232 121.175 119.914 0.048 0.000 2.295 26 V HA -0.260 3.869 4.120 0.016 0.000 0.246 26 V C 2.216 178.301 176.094 -0.014 0.000 1.049 26 V CA 1.568 63.882 62.300 0.024 0.000 1.024 26 V CB -0.503 31.343 31.823 0.037 0.000 0.648 26 V HN 0.345 nan 8.190 nan 0.000 0.447 27 L N -1.265 119.964 121.223 0.009 0.000 2.083 27 L HA -0.186 4.163 4.340 0.016 0.000 0.209 27 L C 2.373 179.149 176.870 -0.156 0.000 1.083 27 L CA 1.748 56.597 54.840 0.015 0.000 0.752 27 L CB -0.595 41.574 42.059 0.183 0.000 0.899 27 L HN 0.385 nan 8.230 nan 0.000 0.433 28 F N 0.267 119.987 119.950 -0.383 0.000 2.102 28 F HA -0.201 4.335 4.527 0.016 0.000 0.298 28 F C 2.252 177.781 175.800 -0.452 0.000 1.105 28 F CA 1.583 59.188 58.000 -0.657 0.000 1.239 28 F CB -0.358 38.296 39.000 -0.578 0.000 0.991 28 F HN -0.264 nan 8.300 nan 0.000 0.474 29 V N 0.964 120.707 119.914 -0.286 0.000 2.295 29 V HA -0.313 3.817 4.120 0.016 0.000 0.246 29 V C 2.528 178.444 176.094 -0.296 0.000 1.049 29 V CA 2.066 64.198 62.300 -0.280 0.000 1.024 29 V CB -0.773 31.006 31.823 -0.072 0.000 0.648 29 V HN 0.392 nan 8.190 nan 0.000 0.447 30 L N -0.466 120.623 121.223 -0.224 0.000 2.083 30 L HA -0.181 4.169 4.340 0.016 0.000 0.209 30 L C 2.608 179.330 176.870 -0.247 0.000 1.083 30 L CA 1.924 56.657 54.840 -0.178 0.000 0.752 30 L CB -1.044 40.947 42.059 -0.112 0.000 0.899 30 L HN 0.349 nan 8.230 nan 0.000 0.433 31 T N 0.098 114.418 114.554 -0.390 0.000 2.746 31 T HA -0.106 4.253 4.350 0.016 0.000 0.267 31 T C 1.970 176.412 174.700 -0.431 0.000 1.039 31 T CA 1.035 62.864 62.100 -0.453 0.000 1.142 31 T CB -0.019 68.387 68.868 -0.770 0.000 0.866 31 T HN 0.082 nan 8.240 nan 0.000 0.444 32 I N 1.171 121.398 120.570 -0.570 0.000 2.252 32 I HA -0.063 4.116 4.170 0.016 0.000 0.245 32 I C 2.344 178.320 176.117 -0.234 0.000 1.102 32 I CA 1.184 62.216 61.300 -0.448 0.000 1.385 32 I CB -1.248 36.398 38.000 -0.590 0.000 1.064 32 I HN 0.281 nan 8.210 nan 0.000 0.414 33 L N 0.128 121.229 121.223 -0.203 0.000 2.046 33 L HA -0.218 4.131 4.340 0.016 0.000 0.208 33 L C 2.544 179.393 176.870 -0.035 0.000 1.077 33 L CA 1.558 56.340 54.840 -0.098 0.000 0.747 33 L CB -1.048 40.961 42.059 -0.083 0.000 0.896 33 L HN 0.237 nan 8.230 nan 0.000 0.432 34 T N 0.296 114.822 114.554 -0.047 0.000 2.746 34 T HA -0.145 4.214 4.350 0.016 0.000 0.267 34 T C 1.977 176.773 174.700 0.159 0.000 1.039 34 T CA 1.154 63.282 62.100 0.048 0.000 1.142 34 T CB -0.198 68.644 68.868 -0.042 0.000 0.866 34 T HN 0.204 nan 8.240 nan 0.000 0.444 35 L N 0.102 121.360 121.223 0.058 0.000 2.141 35 L HA 0.042 4.392 4.340 0.016 0.000 0.209 35 L C 2.363 179.303 176.870 0.117 0.000 1.094 35 L CA 0.913 55.824 54.840 0.119 0.000 0.763 35 L CB -0.496 41.565 42.059 0.002 0.000 0.908 35 L HN 0.278 nan 8.230 nan 0.000 0.437 36 I N -0.945 119.656 120.570 0.050 0.000 2.252 36 I HA -0.243 3.936 4.170 0.016 0.000 0.245 36 I C 2.593 178.750 176.117 0.068 0.000 1.102 36 I CA 0.958 62.283 61.300 0.041 0.000 1.385 36 I CB -0.212 37.790 38.000 0.003 0.000 1.064 36 I HN 0.150 nan 8.210 nan 0.000 0.414 37 S N 0.886 116.642 115.700 0.093 0.000 2.370 37 S HA -0.168 4.311 4.470 0.016 0.000 0.226 37 S C 2.107 176.757 174.600 0.084 0.000 1.033 37 S CA 1.573 59.836 58.200 0.104 0.000 1.011 37 S CB -0.797 62.501 63.200 0.163 0.000 0.852 37 S HN 0.654 nan 8.310 nan 0.000 0.457 38 G N 0.933 109.815 108.800 0.137 0.000 2.408 38 G HA2 -0.154 3.816 3.960 0.016 0.000 0.217 38 G HA3 -0.154 3.816 3.960 0.016 0.000 0.217 38 G C 1.439 176.438 174.900 0.165 0.000 1.150 38 G CA 1.358 46.477 45.100 0.032 0.000 0.776 38 G HN 0.489 nan 8.290 nan 0.000 0.542 39 T N 1.354 116.009 114.554 0.169 0.000 2.788 39 T HA -0.034 4.325 4.350 0.016 0.000 0.268 39 T C 2.361 177.092 174.700 0.051 0.000 1.044 39 T CA 0.874 63.060 62.100 0.144 0.000 1.139 39 T CB -0.120 68.809 68.868 0.101 0.000 0.867 39 T HN 0.258 nan 8.240 nan 0.000 0.454 40 I N 0.018 120.590 120.570 0.003 0.000 2.315 40 I HA -0.068 4.111 4.170 0.016 0.000 0.248 40 I C 2.078 178.099 176.117 -0.160 0.000 1.117 40 I CA 1.115 62.382 61.300 -0.055 0.000 1.404 40 I CB -0.323 37.656 38.000 -0.034 0.000 1.071 40 I HN 0.157 nan 8.210 nan 0.000 0.419 41 F N 1.137 120.839 119.950 -0.413 0.000 2.084 41 F HA -0.238 4.297 4.527 0.013 0.000 0.296 41 F C 2.312 177.695 175.800 -0.695 0.000 1.111 41 F CA 1.642 59.191 58.000 -0.750 0.000 1.224 41 F CB -0.503 37.597 39.000 -1.499 0.000 0.991 41 F HN -0.058 nan 8.300 nan 0.000 0.471 42 Y N 0.181 120.298 120.300 -0.305 0.000 2.293 42 Y HA -0.191 4.371 4.550 0.020 0.000 0.291 42 Y C 2.911 178.634 175.900 -0.296 0.000 1.137 42 Y CA 1.173 59.082 58.100 -0.319 0.000 1.202 42 Y CB -0.730 37.631 38.460 -0.165 0.000 0.990 42 Y HN 0.193 nan 8.280 nan 0.000 0.537 43 S N -1.052 114.597 115.700 -0.084 0.000 2.406 43 S HA -0.166 4.313 4.470 0.016 0.000 0.228 43 S C 1.946 176.456 174.600 -0.151 0.000 1.020 43 S CA 1.389 59.539 58.200 -0.084 0.000 0.965 43 S CB -1.004 62.169 63.200 -0.045 0.000 0.798 43 S HN 0.550 nan 8.310 nan 0.000 0.488 44 T N -0.642 113.766 114.554 -0.243 0.000 2.983 44 T HA 0.201 4.560 4.350 0.016 0.000 0.250 44 T C 1.772 176.286 174.700 -0.311 0.000 1.037 44 T CA 0.781 62.733 62.100 -0.247 0.000 1.142 44 T CB -0.650 68.071 68.868 -0.244 0.000 0.876 44 T HN 0.217 nan 8.240 nan 0.000 0.455 45 V N 1.483 121.074 119.914 -0.539 0.000 2.649 45 V HA 0.114 4.244 4.120 0.016 0.000 0.248 45 V C 2.393 178.295 176.094 -0.320 0.000 1.054 45 V CA 1.176 63.152 62.300 -0.539 0.000 1.073 45 V CB -0.308 30.808 31.823 -1.179 0.000 0.699 45 V HN 0.441 nan 8.190 nan 0.000 0.463 46 E N -0.075 119.956 120.200 -0.280 0.000 2.498 46 E HA 0.211 4.571 4.350 0.016 0.000 0.203 46 E C 1.536 178.068 176.600 -0.113 0.000 1.013 46 E CA 0.664 56.975 56.400 -0.149 0.000 0.927 46 E CB 0.679 30.312 29.700 -0.111 0.000 1.012 46 E HN 0.558 nan 8.360 nan 0.000 0.482 47 G N 2.171 110.898 108.800 -0.122 0.000 2.273 47 G HA2 -0.283 3.686 3.960 0.016 0.000 0.280 47 G HA3 -0.283 3.686 3.960 0.016 0.000 0.280 47 G C 0.130 174.990 174.900 -0.067 0.000 1.047 47 G CA 0.376 45.424 45.100 -0.086 0.000 0.869 47 G HN 0.166 nan 8.290 nan 0.000 0.502 48 L N -0.678 120.506 121.223 -0.065 0.000 2.360 48 L HA 0.560 4.910 4.340 0.016 0.000 0.271 48 L C 1.370 178.226 176.870 -0.023 0.000 1.057 48 L CA -1.178 53.638 54.840 -0.040 0.000 0.803 48 L CB 1.003 43.042 42.059 -0.033 0.000 1.207 48 L HN 0.133 nan 8.230 nan 0.000 0.445 49 R N 1.894 122.387 120.500 -0.012 0.000 2.594 49 R HA 0.096 4.446 4.340 0.016 0.000 0.272 49 R C -1.588 174.721 176.300 0.015 0.000 1.074 49 R CA -1.445 54.652 56.100 -0.004 0.000 1.105 49 R CB 0.334 30.631 30.300 -0.004 0.000 1.008 49 R HN 0.345 nan 8.270 nan 0.000 0.472 50 P HA -0.264 nan 4.420 nan 0.000 0.217 50 P C 1.227 178.563 177.300 0.060 0.000 1.158 50 P CA 1.189 64.309 63.100 0.034 0.000 0.887 50 P CB 0.032 31.746 31.700 0.023 0.000 0.792 51 I N -0.148 120.453 120.570 0.053 0.000 2.163 51 I HA -0.245 3.934 4.170 0.016 0.000 0.243 51 I C 1.389 177.574 176.117 0.112 0.000 1.085 51 I CA 1.986 63.329 61.300 0.072 0.000 1.347 51 I CB -0.984 37.042 38.000 0.043 0.000 1.044 51 I HN -0.157 nan 8.210 nan 0.000 0.408 52 D N 0.716 121.165 120.400 0.082 0.000 2.144 52 D HA -0.081 4.569 4.640 0.016 0.000 0.200 52 D C 2.239 178.648 176.300 0.182 0.000 0.978 52 D CA 1.467 55.534 54.000 0.110 0.000 0.833 52 D CB -0.322 40.501 40.800 0.039 0.000 0.961 52 D HN 0.510 nan 8.370 nan 0.000 0.470 53 A N 0.537 123.438 122.820 0.136 0.000 1.930 53 A HA -0.105 4.225 4.320 0.016 0.000 0.217 53 A C 2.100 179.823 177.584 0.233 0.000 1.175 53 A CA 0.865 53.005 52.037 0.172 0.000 0.627 53 A CB -0.560 18.527 19.000 0.144 0.000 0.815 53 A HN 0.250 nan 8.150 nan 0.000 0.443 54 L N -1.614 119.724 121.223 0.191 0.000 2.072 54 L HA -0.083 4.267 4.340 0.016 0.000 0.205 54 L C 2.277 179.248 176.870 0.170 0.000 1.079 54 L CA 2.301 57.243 54.840 0.170 0.000 0.752 54 L CB -1.012 41.121 42.059 0.124 0.000 0.906 54 L HN 0.510 nan 8.230 nan 0.000 0.436 55 Y N -0.730 119.621 120.300 0.084 0.000 2.165 55 Y HA -0.331 4.227 4.550 0.014 0.000 0.286 55 Y C 2.338 178.271 175.900 0.054 0.000 1.155 55 Y CA 2.161 60.296 58.100 0.059 0.000 1.164 55 Y CB -0.633 37.859 38.460 0.053 0.000 0.978 55 Y HN 0.297 nan 8.280 nan 0.000 0.513 56 F N 0.231 120.215 119.950 0.056 0.000 2.134 56 F HA -0.187 4.344 4.527 0.007 0.000 0.299 56 F C 2.439 178.148 175.800 -0.151 0.000 1.097 56 F CA 1.940 59.876 58.000 -0.108 0.000 1.264 56 F CB -0.618 38.236 39.000 -0.245 0.000 1.001 56 F HN -0.000 nan 8.300 nan 0.000 0.479 57 S N -0.131 115.648 115.700 0.131 0.000 2.356 57 S HA -0.181 4.298 4.470 0.016 0.000 0.223 57 S C 2.175 176.811 174.600 0.059 0.000 1.032 57 S CA 1.426 59.790 58.200 0.273 0.000 1.005 57 S CB -0.685 62.757 63.200 0.404 0.000 0.867 57 S HN 0.251 nan 8.310 nan 0.000 0.449 58 V N 2.202 122.075 119.914 -0.069 0.000 2.295 58 V HA -0.154 3.975 4.120 0.016 0.000 0.246 58 V C 2.483 178.419 176.094 -0.263 0.000 1.049 58 V CA 1.828 64.033 62.300 -0.158 0.000 1.024 58 V CB -0.912 30.812 31.823 -0.166 0.000 0.648 58 V HN 0.576 nan 8.190 nan 0.000 0.447 59 V N -2.789 116.870 119.914 -0.426 0.000 2.809 59 V HA -0.146 3.983 4.120 0.016 0.000 0.256 59 V C 2.081 177.971 176.094 -0.340 0.000 1.080 59 V CA 2.159 64.209 62.300 -0.417 0.000 1.102 59 V CB -1.190 30.297 31.823 -0.562 0.000 0.705 59 V HN 0.524 nan 8.190 nan 0.000 0.475 60 T N 1.298 115.619 114.554 -0.388 0.000 2.770 60 T HA 0.128 4.487 4.350 0.016 0.000 0.258 60 T C 1.853 176.447 174.700 -0.175 0.000 1.039 60 T CA 1.799 63.711 62.100 -0.315 0.000 1.143 60 T CB -0.310 68.367 68.868 -0.317 0.000 0.866 60 T HN 0.401 nan 8.240 nan 0.000 0.428 61 L N 1.549 122.673 121.223 -0.165 0.000 2.275 61 L HA -0.027 4.322 4.340 0.016 0.000 0.215 61 L C 2.706 179.517 176.870 -0.098 0.000 1.119 61 L CA 1.281 56.015 54.840 -0.176 0.000 0.790 61 L CB -0.905 40.997 42.059 -0.262 0.000 0.919 61 L HN 0.451 nan 8.230 nan 0.000 0.443 62 T N -5.011 109.467 114.554 -0.127 0.000 3.129 62 T HA -0.027 4.333 4.350 0.016 0.000 0.251 62 T C 1.203 175.991 174.700 0.147 0.000 1.117 62 T CA 0.707 62.740 62.100 -0.112 0.000 1.034 62 T CB -0.228 68.531 68.868 -0.182 0.000 0.968 62 T HN 0.458 nan 8.240 nan 0.000 0.526 63 T N -1.432 113.151 114.554 0.050 0.000 5.334 63 T HA -0.256 4.103 4.350 0.016 0.000 0.288 63 T C 1.063 175.753 174.700 -0.016 0.000 1.733 63 T CA 0.726 62.835 62.100 0.015 0.000 2.925 63 T CB -2.763 66.132 68.868 0.045 0.000 1.649 63 T HN 0.360 nan 8.240 nan 0.000 1.007 64 V N 1.309 121.196 119.914 -0.045 0.000 2.307 64 V HA 0.251 4.380 4.120 0.016 0.000 0.245 64 V C 2.769 178.822 176.094 -0.068 0.000 1.045 64 V CA 2.091 64.361 62.300 -0.051 0.000 1.024 64 V CB -1.382 30.395 31.823 -0.077 0.000 0.651 64 V HN 1.894 nan 8.190 nan 0.000 0.449 65 G N 0.710 109.435 108.800 -0.125 0.000 2.249 65 G HA2 -0.297 3.672 3.960 0.016 0.000 0.273 65 G HA3 -0.297 3.672 3.960 0.016 0.000 0.273 65 G C 0.005 174.873 174.900 -0.053 0.000 1.036 65 G CA 0.441 45.470 45.100 -0.118 0.000 0.824 65 G HN 0.619 nan 8.290 nan 0.000 0.504 66 E N 0.560 120.744 120.200 -0.028 0.000 1.979 66 E HA 0.451 4.810 4.350 0.016 0.000 0.285 66 E C 0.371 177.073 176.600 0.169 0.000 1.188 66 E CA 0.512 56.956 56.400 0.074 0.000 1.214 66 E CB 0.550 30.318 29.700 0.114 0.000 1.210 66 E HN 0.285 nan 8.360 nan 0.000 0.477 67 T N 1.037 115.666 114.554 0.125 0.000 2.927 67 T HA 0.264 4.623 4.350 0.016 0.000 0.350 67 T C -2.738 172.064 174.700 0.170 0.000 1.746 67 T CA -1.396 60.821 62.100 0.196 0.000 1.081 67 T CB 0.995 70.047 68.868 0.307 0.000 1.551 67 T HN -0.002 nan 8.240 nan 0.000 0.489 68 P HA 0.432 nan 4.420 nan 0.000 0.274 68 P C -2.430 175.002 177.300 0.220 0.000 1.246 68 P CA -0.987 62.201 63.100 0.146 0.000 0.795 68 P CB 0.057 31.817 31.700 0.100 0.000 1.006 69 P HA 0.248 nan 4.420 nan 0.000 0.274 69 P C -2.577 174.803 177.300 0.133 0.000 1.256 69 P CA -1.329 61.897 63.100 0.210 0.000 0.795 69 P CB -0.660 31.129 31.700 0.148 0.000 1.038 70 P HA 0.121 nan 4.420 nan 0.000 0.272 70 P C 0.900 178.227 177.300 0.045 0.000 1.230 70 P CA 0.023 63.122 63.100 -0.001 0.000 0.788 70 P CB 0.350 32.107 31.700 0.096 0.000 0.949 71 Q N -0.283 119.528 119.800 0.019 0.000 2.226 71 Q HA 0.031 4.381 4.340 0.016 0.000 0.199 71 Q C 0.839 176.872 176.000 0.054 0.000 0.945 71 Q CA 1.076 56.898 55.803 0.032 0.000 0.861 71 Q CB -0.865 27.878 28.738 0.009 0.000 0.953 71 Q HN 0.624 nan 8.270 nan 0.000 0.490 72 T N -0.853 113.739 114.554 0.063 0.000 2.882 72 T HA 0.156 4.515 4.350 0.016 0.000 0.287 72 T C 0.378 175.167 174.700 0.147 0.000 1.014 72 T CA -0.408 61.749 62.100 0.094 0.000 1.049 72 T CB 0.967 69.894 68.868 0.098 0.000 1.001 72 T HN -0.145 nan 8.240 nan 0.000 0.525 73 D N -0.061 120.432 120.400 0.155 0.000 2.219 73 D HA 0.037 4.686 4.640 0.016 0.000 0.205 73 D C 1.325 177.800 176.300 0.292 0.000 0.970 73 D CA 0.870 54.977 54.000 0.179 0.000 0.851 73 D CB -0.279 40.599 40.800 0.130 0.000 0.943 73 D HN 0.674 nan 8.370 nan 0.000 0.488 74 F N 0.729 120.748 119.950 0.115 0.000 2.146 74 F HA -0.065 4.471 4.527 0.015 0.000 0.298 74 F C 2.297 178.281 175.800 0.307 0.000 1.096 74 F CA 0.880 58.987 58.000 0.180 0.000 1.275 74 F CB 0.140 39.219 39.000 0.131 0.000 1.008 74 F HN 0.027 nan 8.300 nan 0.000 0.480 75 G N 0.271 109.258 108.800 0.312 0.000 2.408 75 G HA2 -0.236 3.733 3.960 0.016 0.000 0.217 75 G HA3 -0.236 3.733 3.960 0.016 0.000 0.217 75 G C 1.559 176.663 174.900 0.341 0.000 1.150 75 G CA 0.584 45.876 45.100 0.319 0.000 0.776 75 G HN 0.281 nan 8.290 nan 0.000 0.542 76 K N -0.143 120.422 120.400 0.274 0.000 2.057 76 K HA 0.065 4.395 4.320 0.016 0.000 0.206 76 K C 2.378 179.118 176.600 0.233 0.000 1.050 76 K CA 0.613 57.048 56.287 0.247 0.000 0.935 76 K CB -0.130 32.485 32.500 0.191 0.000 0.715 76 K HN 0.157 nan 8.250 nan 0.000 0.439 77 I N 0.759 121.472 120.570 0.239 0.000 2.142 77 I HA -0.264 3.915 4.170 0.016 0.000 0.240 77 I C 2.276 178.483 176.117 0.151 0.000 1.078 77 I CA 1.462 62.887 61.300 0.208 0.000 1.343 77 I CB -0.902 37.265 38.000 0.279 0.000 1.046 77 I HN 0.078 nan 8.210 nan 0.000 0.405 78 F N 2.002 121.893 119.950 -0.098 0.000 2.134 78 F HA -0.238 4.297 4.527 0.014 0.000 0.299 78 F C 2.604 178.329 175.800 -0.124 0.000 1.097 78 F CA 1.979 59.757 58.000 -0.370 0.000 1.264 78 F CB -0.463 37.810 39.000 -1.211 0.000 1.001 78 F HN -0.003 nan 8.300 nan 0.000 0.479 79 T N 1.496 116.214 114.554 0.274 0.000 2.759 79 T HA -0.195 4.164 4.350 0.016 0.000 0.269 79 T C 2.124 176.940 174.700 0.194 0.000 1.042 79 T CA 1.890 64.217 62.100 0.377 0.000 1.140 79 T CB -0.454 68.715 68.868 0.501 0.000 0.864 79 T HN 0.289 nan 8.240 nan 0.000 0.455 80 I N 0.757 121.420 120.570 0.154 0.000 2.179 80 I HA -0.148 4.031 4.170 0.016 0.000 0.242 80 I C 2.180 178.401 176.117 0.173 0.000 1.088 80 I CA 1.019 62.417 61.300 0.163 0.000 1.357 80 I CB -0.307 37.794 38.000 0.170 0.000 1.051 80 I HN 0.200 nan 8.210 nan 0.000 0.409 81 L N -0.523 120.726 121.223 0.044 0.000 2.109 81 L HA -0.225 4.124 4.340 0.016 0.000 0.207 81 L C 2.501 179.331 176.870 -0.067 0.000 1.086 81 L CA 1.871 56.708 54.840 -0.005 0.000 0.760 81 L CB -1.517 40.469 42.059 -0.121 0.000 0.910 81 L HN 0.323 nan 8.230 nan 0.000 0.437 82 Y N 0.794 120.844 120.300 -0.418 0.000 2.128 82 Y HA -0.275 4.284 4.550 0.014 0.000 0.284 82 Y C 2.704 178.501 175.900 -0.171 0.000 1.154 82 Y CA 1.483 59.323 58.100 -0.434 0.000 1.149 82 Y CB 0.070 38.207 38.460 -0.538 0.000 0.976 82 Y HN 0.009 nan 8.280 nan 0.000 0.505 83 I N -0.813 119.707 120.570 -0.083 0.000 2.127 83 I HA -0.370 3.809 4.170 0.016 0.000 0.241 83 I C 1.940 177.906 176.117 -0.252 0.000 1.075 83 I CA 1.603 62.775 61.300 -0.213 0.000 1.334 83 I CB -0.529 37.332 38.000 -0.232 0.000 1.040 83 I HN 0.166 nan 8.210 nan 0.000 0.405 84 F N 0.764 120.658 119.950 -0.094 0.000 2.216 84 F HA -0.167 4.370 4.527 0.017 0.000 0.300 84 F C 2.284 178.027 175.800 -0.096 0.000 1.085 84 F CA 1.532 59.484 58.000 -0.080 0.000 1.326 84 F CB -0.461 38.503 39.000 -0.061 0.000 1.027 84 F HN 0.099 nan 8.300 nan 0.000 0.497 85 I N -3.551 117.040 120.570 0.036 0.000 3.030 85 I HA 0.244 4.423 4.170 0.016 0.000 0.270 85 I C 2.091 178.145 176.117 -0.104 0.000 1.211 85 I CA 1.338 62.622 61.300 -0.028 0.000 1.479 85 I CB -0.808 37.163 38.000 -0.050 0.000 1.105 85 I HN 0.020 nan 8.210 nan 0.000 0.447 86 G N 1.164 109.834 108.800 -0.216 0.000 2.762 86 G HA2 0.234 4.204 3.960 0.016 0.000 0.209 86 G HA3 0.234 4.204 3.960 0.016 0.000 0.209 86 G C 1.557 176.353 174.900 -0.174 0.000 1.134 86 G CA -0.002 44.935 45.100 -0.273 0.000 0.781 86 G HN 0.307 nan 8.290 nan 0.000 0.528 87 I N 1.618 122.115 120.570 -0.123 0.000 2.179 87 I HA -0.126 4.054 4.170 0.016 0.000 0.242 87 I C 3.031 179.226 176.117 0.130 0.000 1.088 87 I CA 1.260 62.574 61.300 0.024 0.000 1.357 87 I CB -0.349 37.644 38.000 -0.012 0.000 1.051 87 I HN 0.236 nan 8.210 nan 0.000 0.409 88 G N 1.199 110.033 108.800 0.056 0.000 2.446 88 G HA2 -0.302 3.668 3.960 0.016 0.000 0.217 88 G HA3 -0.302 3.668 3.960 0.016 0.000 0.217 88 G C 1.646 176.600 174.900 0.090 0.000 1.168 88 G CA 0.955 46.100 45.100 0.076 0.000 0.771 88 G HN 0.295 nan 8.290 nan 0.000 0.551 89 L N 0.744 121.989 121.223 0.035 0.000 1.994 89 L HA -0.011 4.339 4.340 0.016 0.000 0.208 89 L C 2.895 179.793 176.870 0.047 0.000 1.071 89 L CA 1.622 56.477 54.840 0.025 0.000 0.745 89 L CB -0.699 41.338 42.059 -0.037 0.000 0.892 89 L HN 0.076 nan 8.230 nan 0.000 0.431 90 V N -0.567 119.339 119.914 -0.014 0.000 2.343 90 V HA -0.290 3.840 4.120 0.016 0.000 0.247 90 V C 2.319 178.361 176.094 -0.086 0.000 1.051 90 V CA 2.123 64.380 62.300 -0.072 0.000 1.036 90 V CB -0.741 30.952 31.823 -0.217 0.000 0.654 90 V HN 0.395 nan 8.190 nan 0.000 0.451 91 F N 0.872 120.855 119.950 0.055 0.000 2.367 91 F HA 0.112 4.647 4.527 0.014 0.000 0.298 91 F C 2.290 178.144 175.800 0.092 0.000 1.094 91 F CA 1.105 59.139 58.000 0.057 0.000 1.409 91 F CB -0.858 38.145 39.000 0.005 0.000 1.064 91 F HN 0.187 nan 8.300 nan 0.000 0.528 92 G N -0.709 108.230 108.800 0.231 0.000 2.408 92 G HA2 -0.292 3.678 3.960 0.016 0.000 0.217 92 G HA3 -0.292 3.678 3.960 0.016 0.000 0.217 92 G C 1.636 176.671 174.900 0.226 0.000 1.150 92 G CA 0.537 45.760 45.100 0.204 0.000 0.776 92 G HN 0.411 nan 8.290 nan 0.000 0.542 93 F N 1.089 121.076 119.950 0.062 0.000 2.146 93 F HA 0.087 4.623 4.527 0.015 0.000 0.298 93 F C 2.400 178.257 175.800 0.095 0.000 1.096 93 F CA 1.022 59.051 58.000 0.047 0.000 1.275 93 F CB -0.028 38.948 39.000 -0.040 0.000 1.008 93 F HN 0.067 nan 8.300 nan 0.000 0.480 94 I N -0.018 120.458 120.570 -0.157 0.000 2.286 94 I HA -0.325 3.855 4.170 0.016 0.000 0.248 94 I C 2.424 178.479 176.117 -0.102 0.000 1.115 94 I CA 1.728 62.889 61.300 -0.231 0.000 1.392 94 I CB -0.700 37.221 38.000 -0.132 0.000 1.065 94 I HN 0.280 nan 8.210 nan 0.000 0.418 95 H N 1.623 120.670 119.070 -0.039 0.000 2.321 95 H HA -0.143 4.422 4.556 0.015 0.000 0.300 95 H C 2.144 177.453 175.328 -0.031 0.000 1.087 95 H CA 1.693 57.741 56.048 -0.001 0.000 1.319 95 H CB 0.147 29.939 29.762 0.050 0.000 1.379 95 H HN -0.053 nan 8.280 nan 0.000 0.501 96 K N 0.248 120.593 120.400 -0.091 0.000 2.097 96 K HA -0.095 4.235 4.320 0.016 0.000 0.206 96 K C 2.323 178.853 176.600 -0.116 0.000 1.049 96 K CA 0.986 57.223 56.287 -0.084 0.000 0.933 96 K CB -0.819 31.769 32.500 0.147 0.000 0.717 96 K HN 0.324 nan 8.250 nan 0.000 0.442 97 L N 1.064 122.182 121.223 -0.176 0.000 2.042 97 L HA -0.115 4.235 4.340 0.016 0.000 0.210 97 L C 2.118 178.846 176.870 -0.237 0.000 1.076 97 L CA 2.029 56.742 54.840 -0.211 0.000 0.749 97 L CB -0.744 41.089 42.059 -0.377 0.000 0.893 97 L HN 0.134 nan 8.230 nan 0.000 0.432 98 A N -0.759 121.930 122.820 -0.218 0.000 1.873 98 A HA -0.102 4.227 4.320 0.016 0.000 0.215 98 A C 2.228 179.695 177.584 -0.196 0.000 1.186 98 A CA 2.254 54.185 52.037 -0.177 0.000 0.616 98 A CB -1.154 17.770 19.000 -0.127 0.000 0.823 98 A HN 0.519 nan 8.150 nan 0.000 0.442 99 V N -2.991 116.759 119.914 -0.274 0.000 2.878 99 V HA 0.054 4.184 4.120 0.016 0.000 0.250 99 V C 1.175 177.154 176.094 -0.190 0.000 1.075 99 V CA 1.696 63.855 62.300 -0.236 0.000 1.096 99 V CB -0.607 31.026 31.823 -0.317 0.000 0.724 99 V HN 0.444 nan 8.190 nan 0.000 0.467 100 N N -0.179 118.394 118.700 -0.212 0.000 2.220 100 N HA 0.256 5.006 4.740 0.016 0.000 0.195 100 N C 1.157 176.504 175.510 -0.271 0.000 1.123 100 N CA 0.919 53.851 53.050 -0.197 0.000 0.874 100 N CB 1.736 40.132 38.487 -0.152 0.000 0.995 100 N HN 0.505 nan 8.380 nan 0.000 0.498 101 V N 0.296 120.022 119.914 -0.313 0.000 3.102 101 V HA 0.056 4.185 4.120 0.016 0.000 0.225 101 V C 1.882 177.842 176.094 -0.222 0.000 1.301 101 V CA 0.364 62.456 62.300 -0.347 0.000 1.308 101 V CB 0.127 31.614 31.823 -0.560 0.000 1.129 101 V HN -0.021 nan 8.190 nan 0.000 0.502 102 Q N -0.001 119.685 119.800 -0.190 0.000 2.049 102 Q HA -0.140 4.209 4.340 0.016 0.000 0.198 102 Q C 2.205 178.142 176.000 -0.105 0.000 0.971 102 Q CA 1.678 57.404 55.803 -0.128 0.000 0.833 102 Q CB -0.190 28.484 28.738 -0.107 0.000 0.896 102 Q HN 0.454 nan 8.270 nan 0.000 0.434 103 L N 1.532 122.689 121.223 -0.111 0.000 1.989 103 L HA -0.116 4.233 4.340 0.016 0.000 0.211 103 L C -0.931 175.891 176.870 -0.079 0.000 1.071 103 L CA 2.116 56.905 54.840 -0.086 0.000 0.749 103 L CB -1.286 40.720 42.059 -0.088 0.000 0.890 103 L HN 0.032 nan 8.230 nan 0.000 0.431 104 P HA -0.154 nan 4.420 nan 0.000 0.216 104 P C 2.058 179.313 177.300 -0.074 0.000 1.150 104 P CA 1.800 64.851 63.100 -0.082 0.000 0.837 104 P CB -0.073 31.568 31.700 -0.098 0.000 0.786 105 S N -1.016 114.633 115.700 -0.085 0.000 2.356 105 S HA -0.141 4.338 4.470 0.016 0.000 0.223 105 S C 1.880 176.447 174.600 -0.055 0.000 1.032 105 S CA 1.081 59.238 58.200 -0.072 0.000 1.005 105 S CB -1.030 62.121 63.200 -0.081 0.000 0.867 105 S HN -0.048 nan 8.310 nan 0.000 0.449 106 I N 1.251 121.788 120.570 -0.054 0.000 2.226 106 I HA -0.183 3.997 4.170 0.016 0.000 0.245 106 I C 2.271 178.366 176.117 -0.036 0.000 1.100 106 I CA 1.121 62.396 61.300 -0.042 0.000 1.374 106 I CB -0.374 37.601 38.000 -0.041 0.000 1.057 106 I HN 0.326 nan 8.210 nan 0.000 0.413 107 L N 0.377 121.576 121.223 -0.040 0.000 2.017 107 L HA -0.216 4.134 4.340 0.016 0.000 0.208 107 L C 2.868 179.719 176.870 -0.031 0.000 1.073 107 L CA 1.833 56.653 54.840 -0.034 0.000 0.745 107 L CB -0.791 41.247 42.059 -0.036 0.000 0.894 107 L HN 0.371 nan 8.230 nan 0.000 0.432 108 S N -0.347 115.332 115.700 -0.036 0.000 2.383 108 S HA -0.165 4.315 4.470 0.016 0.000 0.229 108 S C 1.651 176.235 174.600 -0.027 0.000 1.030 108 S CA 1.325 59.506 58.200 -0.032 0.000 1.002 108 S CB -0.535 62.643 63.200 -0.036 0.000 0.829 108 S HN 0.434 nan 8.310 nan 0.000 0.467 109 N N 1.255 119.938 118.700 -0.028 0.000 2.515 109 N HA 0.194 4.943 4.740 0.016 0.000 0.185 109 N C 1.207 176.705 175.510 -0.020 0.000 1.109 109 N CA 0.519 53.555 53.050 -0.023 0.000 0.903 109 N CB -0.198 38.274 38.487 -0.024 0.000 0.969 109 N HN 0.478 nan 8.380 nan 0.000 0.450 110 L N 0.080 121.291 121.223 -0.020 0.000 2.590 110 L HA 0.183 4.532 4.340 0.016 0.000 0.227 110 L C 0.220 177.081 176.870 -0.015 0.000 1.099 110 L CA 0.006 54.836 54.840 -0.017 0.000 0.872 110 L CB 0.513 42.562 42.059 -0.017 0.000 1.088 110 L HN -0.188 nan 8.230 nan 0.000 0.479 111 V N 2.918 122.822 119.914 -0.016 0.000 2.572 111 V HA 0.093 4.223 4.120 0.016 0.000 0.291 111 V C -1.712 174.374 176.094 -0.013 0.000 1.039 111 V CA -1.033 61.258 62.300 -0.015 0.000 1.055 111 V CB 0.488 32.302 31.823 -0.016 0.000 0.969 111 V HN 0.105 nan 8.190 nan 0.000 0.482 112 P HA 0.417 nan 4.420 nan 0.000 0.282 112 P C -0.679 176.615 177.300 -0.009 0.000 1.262 112 P CA -0.408 62.686 63.100 -0.010 0.000 0.773 112 P CB 1.115 32.810 31.700 -0.008 0.000 0.879 113 R N 0.000 120.495 120.500 -0.009 0.000 2.786 113 R HA 0.000 4.349 4.340 0.016 0.000 0.208 113 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 113 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 113 R HN 0.000 nan 8.270 nan 0.000 0.535