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 1ejw_1_A DATA FIRST_RESID 3001 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 3001 M HA 0.000 nan 4.480 nan 0.000 0.227 3001 M C 0.000 176.287 176.300 -0.022 0.000 1.140 3001 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 3001 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 3002 E N 2.265 122.454 120.200 -0.018 0.000 2.230 3002 E HA -0.134 4.216 4.350 0.000 0.000 0.206 3002 E C -0.939 175.650 176.600 -0.017 0.000 1.309 3002 E CA 0.518 56.909 56.400 -0.015 0.000 0.697 3002 E CB -1.677 28.015 29.700 -0.013 0.000 1.146 3002 E HN 0.506 nan 8.360 nan 0.000 0.363 3003 L N 0.768 121.979 121.223 -0.019 0.000 2.455 3003 L HA 0.177 4.517 4.340 0.000 0.000 0.272 3003 L C 1.382 178.243 176.870 -0.015 0.000 1.174 3003 L CA 0.202 55.030 54.840 -0.021 0.000 0.869 3003 L CB 0.209 42.254 42.059 -0.024 0.000 1.130 3003 L HN 0.273 nan 8.230 nan 0.000 0.474 3004 T N 0.055 114.600 114.554 -0.014 0.000 2.849 3004 T HA 0.239 4.589 4.350 0.000 0.000 0.284 3004 T C -1.841 172.854 174.700 -0.008 0.000 1.004 3004 T CA -1.735 60.360 62.100 -0.010 0.000 1.021 3004 T CB 1.299 70.162 68.868 -0.008 0.000 1.013 3004 T HN 0.318 nan 8.240 nan 0.000 0.527 3005 P HA -0.139 nan 4.420 nan 0.000 0.215 3005 P C 1.853 179.151 177.300 -0.002 0.000 1.153 3005 P CA 1.053 64.151 63.100 -0.002 0.000 0.853 3005 P CB -0.043 31.657 31.700 0.000 0.000 0.788 3006 R N 0.531 121.030 120.500 -0.002 0.000 2.096 3006 R HA -0.113 4.227 4.340 0.000 0.000 0.235 3006 R C 1.662 177.958 176.300 -0.007 0.000 1.127 3006 R CA 1.592 57.691 56.100 -0.001 0.000 0.968 3006 R CB -1.230 29.071 30.300 0.001 0.000 0.861 3006 R HN 0.219 nan 8.270 nan 0.000 0.440 3007 E N 1.109 121.301 120.200 -0.014 0.000 2.106 3007 E HA -0.093 4.257 4.350 0.000 0.000 0.192 3007 E C 1.995 178.581 176.600 -0.024 0.000 0.984 3007 E CA 1.197 57.582 56.400 -0.026 0.000 0.806 3007 E CB 0.071 29.751 29.700 -0.033 0.000 0.750 3007 E HN 0.403 nan 8.360 nan 0.000 0.458 3008 K N 0.627 121.018 120.400 -0.015 0.000 2.097 3008 K HA -0.168 4.152 4.320 0.000 0.000 0.206 3008 K C 1.820 178.421 176.600 0.002 0.000 1.049 3008 K CA 1.333 57.615 56.287 -0.009 0.000 0.933 3008 K CB -0.063 32.434 32.500 -0.005 0.000 0.717 3008 K HN 0.022 nan 8.250 nan 0.000 0.442 3009 D N 0.899 121.302 120.400 0.004 0.000 2.117 3009 D HA -0.120 4.520 4.640 0.000 0.000 0.198 3009 D C 1.678 177.989 176.300 0.018 0.000 0.982 3009 D CA 1.136 55.142 54.000 0.011 0.000 0.828 3009 D CB 0.223 41.029 40.800 0.010 0.000 0.967 3009 D HN -0.094 nan 8.370 nan 0.000 0.464 3010 K N 0.056 120.463 120.400 0.012 0.000 2.211 3010 K HA -0.007 4.313 4.320 0.000 0.000 0.203 3010 K C 2.229 178.856 176.600 0.046 0.000 1.050 3010 K CA 0.182 56.482 56.287 0.022 0.000 0.945 3010 K CB -0.434 32.065 32.500 -0.001 0.000 0.732 3010 K HN 0.313 nan 8.250 nan 0.000 0.451 3011 L N 0.668 121.906 121.223 0.025 0.000 2.191 3011 L HA -0.127 4.213 4.340 0.000 0.000 0.212 3011 L C 2.373 179.316 176.870 0.121 0.000 1.103 3011 L CA 0.613 55.486 54.840 0.054 0.000 0.769 3011 L CB -0.303 41.763 42.059 0.011 0.000 0.908 3011 L HN 0.135 nan 8.230 nan 0.000 0.438 3012 L N -0.600 120.667 121.223 0.074 0.000 2.056 3012 L HA -0.234 4.106 4.340 0.000 0.000 0.207 3012 L C 2.486 179.397 176.870 0.069 0.000 1.078 3012 L CA 1.098 55.975 54.840 0.063 0.000 0.749 3012 L CB -0.031 42.050 42.059 0.036 0.000 0.901 3012 L HN 0.226 nan 8.230 nan 0.000 0.433 3013 L N -0.560 120.706 121.223 0.073 0.000 2.017 3013 L HA -0.240 4.100 4.340 0.000 0.000 0.208 3013 L C 2.254 179.180 176.870 0.092 0.000 1.073 3013 L CA 1.892 56.769 54.840 0.061 0.000 0.745 3013 L CB -0.884 41.208 42.059 0.054 0.000 0.894 3013 L HN 0.324 nan 8.230 nan 0.000 0.432 3014 F N 0.006 119.947 119.950 -0.017 0.000 2.126 3014 F HA -0.232 4.295 4.527 0.000 0.000 0.299 3014 F C 2.211 178.004 175.800 -0.012 0.000 1.096 3014 F CA 2.244 60.235 58.000 -0.015 0.000 1.255 3014 F CB -0.729 38.260 39.000 -0.018 0.000 0.997 3014 F HN 0.093 nan 8.300 nan 0.000 0.479 3015 T N 0.569 115.167 114.554 0.073 0.000 2.777 3015 T HA -0.109 4.241 4.350 0.000 0.000 0.266 3015 T C 2.226 176.861 174.700 -0.107 0.000 1.040 3015 T CA 1.279 63.348 62.100 -0.050 0.000 1.141 3015 T CB -0.796 68.115 68.868 0.071 0.000 0.868 3015 T HN 0.374 nan 8.240 nan 0.000 0.444 3016 A N 1.413 124.198 122.820 -0.058 0.000 1.933 3016 A HA 0.167 4.487 4.320 0.000 0.000 0.218 3016 A C 2.599 180.119 177.584 -0.106 0.000 1.175 3016 A CA 1.723 53.721 52.037 -0.066 0.000 0.628 3016 A CB -0.958 18.016 19.000 -0.044 0.000 0.814 3016 A HN 0.505 nan 8.150 nan 0.000 0.444 3017 A N -0.410 122.326 122.820 -0.140 0.000 1.969 3017 A HA 0.047 4.367 4.320 0.000 0.000 0.218 3017 A C 2.110 179.567 177.584 -0.212 0.000 1.169 3017 A CA 1.233 53.175 52.037 -0.157 0.000 0.635 3017 A CB -0.480 18.435 19.000 -0.143 0.000 0.810 3017 A HN 0.471 nan 8.150 nan 0.000 0.445 3018 L N -0.587 120.449 121.223 -0.312 0.000 2.046 3018 L HA -0.161 4.179 4.340 0.000 0.000 0.208 3018 L C 2.533 179.314 176.870 -0.148 0.000 1.077 3018 L CA 1.047 55.723 54.840 -0.273 0.000 0.747 3018 L CB -0.561 41.318 42.059 -0.300 0.000 0.896 3018 L HN 0.256 nan 8.230 nan 0.000 0.432 3019 V N 0.190 120.033 119.914 -0.119 0.000 2.255 3019 V HA -0.332 3.788 4.120 0.000 0.000 0.247 3019 V C 2.757 178.810 176.094 -0.069 0.000 1.051 3019 V CA 1.997 64.252 62.300 -0.075 0.000 1.018 3019 V CB -0.928 30.860 31.823 -0.059 0.000 0.641 3019 V HN 0.503 nan 8.190 nan 0.000 0.445 3020 A N -0.048 122.726 122.820 -0.076 0.000 1.902 3020 A HA -0.274 4.046 4.320 0.000 0.000 0.217 3020 A C 2.297 179.845 177.584 -0.059 0.000 1.181 3020 A CA 1.961 53.960 52.037 -0.064 0.000 0.623 3020 A CB -0.548 18.411 19.000 -0.069 0.000 0.818 3020 A HN 0.722 nan 8.150 nan 0.000 0.443 3021 E N -0.241 119.916 120.200 -0.071 0.000 2.110 3021 E HA -0.225 4.125 4.350 0.000 0.000 0.193 3021 E C 2.099 178.671 176.600 -0.047 0.000 0.988 3021 E CA 1.187 57.552 56.400 -0.058 0.000 0.804 3021 E CB -0.178 29.478 29.700 -0.072 0.000 0.745 3021 E HN 0.583 nan 8.360 nan 0.000 0.458 3022 R N -0.092 120.378 120.500 -0.051 0.000 2.115 3022 R HA 0.000 4.340 4.340 0.000 0.000 0.230 3022 R C 2.518 178.800 176.300 -0.029 0.000 1.111 3022 R CA 1.455 57.532 56.100 -0.037 0.000 0.976 3022 R CB -0.012 30.265 30.300 -0.038 0.000 0.870 3022 R HN 0.113 nan 8.270 nan 0.000 0.445 3023 R N -0.190 120.292 120.500 -0.032 0.000 2.093 3023 R HA -0.050 4.290 4.340 0.000 0.000 0.224 3023 R C 2.079 178.365 176.300 -0.022 0.000 1.101 3023 R CA 0.687 56.772 56.100 -0.024 0.000 0.979 3023 R CB -0.246 30.040 30.300 -0.024 0.000 0.877 3023 R HN 0.084 nan 8.270 nan 0.000 0.441 3024 L N 0.649 121.856 121.223 -0.026 0.000 2.046 3024 L HA -0.052 4.288 4.340 0.000 0.000 0.208 3024 L C 2.140 178.998 176.870 -0.019 0.000 1.077 3024 L CA 1.941 56.767 54.840 -0.024 0.000 0.747 3024 L CB -0.615 41.426 42.059 -0.029 0.000 0.896 3024 L HN 0.132 nan 8.230 nan 0.000 0.432 3025 A N -0.524 122.284 122.820 -0.020 0.000 1.972 3025 A HA -0.186 4.134 4.320 0.000 0.000 0.219 3025 A C 2.270 179.847 177.584 -0.012 0.000 1.169 3025 A CA 1.448 53.476 52.037 -0.015 0.000 0.635 3025 A CB -0.578 18.413 19.000 -0.015 0.000 0.810 3025 A HN 0.521 nan 8.150 nan 0.000 0.446 3026 R N -1.175 119.318 120.500 -0.013 0.000 2.316 3026 R HA 0.088 4.428 4.340 0.000 0.000 0.202 3026 R C 1.125 177.419 176.300 -0.009 0.000 1.029 3026 R CA 0.604 56.698 56.100 -0.010 0.000 1.018 3026 R CB -0.288 30.006 30.300 -0.010 0.000 0.888 3026 R HN 0.758 nan 8.270 nan 0.000 0.471 3027 G N 1.343 110.137 108.800 -0.010 0.000 2.165 3027 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 3027 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 3027 G C -0.035 174.860 174.900 -0.008 0.000 1.035 3027 G CA -0.309 44.786 45.100 -0.009 0.000 0.744 3027 G HN 0.144 nan 8.290 nan 0.000 0.501 3028 L N -0.410 120.807 121.223 -0.010 0.000 2.421 3028 L HA 0.478 4.819 4.340 0.000 0.000 0.263 3028 L C 1.045 177.910 176.870 -0.008 0.000 1.122 3028 L CA -0.690 54.145 54.840 -0.008 0.000 0.804 3028 L CB 0.819 42.872 42.059 -0.009 0.000 1.150 3028 L HN 0.018 nan 8.230 nan 0.000 0.457 3029 K N 2.334 122.731 120.400 -0.005 0.000 2.258 3029 K HA 0.390 4.710 4.320 0.000 0.000 0.284 3029 K C -0.732 175.867 176.600 -0.003 0.000 1.051 3029 K CA -0.370 55.914 56.287 -0.004 0.000 0.923 3029 K CB 0.832 33.332 32.500 -0.000 0.000 1.046 3029 K HN 0.385 nan 8.250 nan 0.000 0.474 3030 L N 3.240 124.459 121.223 -0.006 0.000 2.452 3030 L HA 0.065 4.405 4.340 0.000 0.000 0.267 3030 L C 0.806 177.681 176.870 0.008 0.000 1.188 3030 L CA -0.503 54.333 54.840 -0.007 0.000 0.821 3030 L CB 0.151 42.198 42.059 -0.020 0.000 1.102 3030 L HN 0.763 nan 8.230 nan 0.000 0.470 3031 N N 0.194 118.903 118.700 0.014 0.000 2.566 3031 N HA 0.010 4.750 4.740 0.000 0.000 0.299 3031 N C 0.630 176.184 175.510 0.074 0.000 1.277 3031 N CA -0.443 52.637 53.050 0.050 0.000 0.965 3031 N CB -0.010 38.510 38.487 0.055 0.000 1.142 3031 N HN 0.557 nan 8.380 nan 0.000 0.596 3032 Y N 0.471 120.766 120.300 -0.009 0.000 2.070 3032 Y HA 0.018 4.568 4.550 0.000 0.000 0.280 3032 Y C -0.945 174.950 175.900 -0.009 0.000 1.148 3032 Y CA 2.217 60.312 58.100 -0.009 0.000 1.125 3032 Y CB -1.411 37.046 38.460 -0.006 0.000 0.975 3032 Y HN 0.462 nan 8.280 nan 0.000 0.492 3033 P HA -0.137 nan 4.420 nan 0.000 0.218 3033 P C 0.935 178.110 177.300 -0.207 0.000 1.149 3033 P CA 2.016 64.927 63.100 -0.316 0.000 0.817 3033 P CB -0.055 31.587 31.700 -0.097 0.000 0.785 3034 E N -0.067 120.062 120.200 -0.118 0.000 2.077 3034 E HA -0.100 4.250 4.350 0.000 0.000 0.193 3034 E C 2.254 178.794 176.600 -0.100 0.000 0.989 3034 E CA 1.314 57.661 56.400 -0.088 0.000 0.800 3034 E CB -0.358 29.311 29.700 -0.051 0.000 0.746 3034 E HN 0.198 nan 8.360 nan 0.000 0.452 3035 S N 0.223 115.858 115.700 -0.108 0.000 2.355 3035 S HA -0.115 4.355 4.470 0.000 0.000 0.222 3035 S C 2.197 176.724 174.600 -0.122 0.000 1.031 3035 S CA 0.831 58.974 58.200 -0.095 0.000 0.993 3035 S CB -0.097 63.064 63.200 -0.065 0.000 0.859 3035 S HN 0.051 nan 8.310 nan 0.000 0.453 3036 V N 2.110 121.898 119.914 -0.210 0.000 2.343 3036 V HA -0.204 3.916 4.120 0.000 0.000 0.247 3036 V C 2.632 178.650 176.094 -0.126 0.000 1.051 3036 V CA 1.723 63.902 62.300 -0.201 0.000 1.036 3036 V CB -1.221 30.392 31.823 -0.350 0.000 0.654 3036 V HN 0.530 nan 8.190 nan 0.000 0.451 3037 A N -0.231 122.513 122.820 -0.128 0.000 1.877 3037 A HA -0.209 4.111 4.320 0.000 0.000 0.216 3037 A C 2.193 179.748 177.584 -0.048 0.000 1.186 3037 A CA 2.160 54.150 52.037 -0.079 0.000 0.620 3037 A CB -0.610 18.340 19.000 -0.083 0.000 0.822 3037 A HN 0.459 nan 8.150 nan 0.000 0.443 3038 L N -0.120 121.070 121.223 -0.056 0.000 2.046 3038 L HA -0.128 4.212 4.340 0.000 0.000 0.208 3038 L C 2.279 179.157 176.870 0.013 0.000 1.077 3038 L CA 1.796 56.617 54.840 -0.031 0.000 0.747 3038 L CB -0.290 41.739 42.059 -0.049 0.000 0.896 3038 L HN 0.453 nan 8.230 nan 0.000 0.432 3039 I N -1.475 119.091 120.570 -0.007 0.000 2.252 3039 I HA -0.264 3.906 4.170 0.000 0.000 0.245 3039 I C 2.420 178.607 176.117 0.116 0.000 1.102 3039 I CA 1.181 62.499 61.300 0.029 0.000 1.385 3039 I CB -0.461 37.526 38.000 -0.023 0.000 1.064 3039 I HN 0.177 nan 8.210 nan 0.000 0.414 3040 S N 0.849 116.583 115.700 0.056 0.000 2.359 3040 S HA -0.206 4.264 4.470 0.000 0.000 0.224 3040 S C 2.283 176.932 174.600 0.082 0.000 1.035 3040 S CA 1.509 59.744 58.200 0.058 0.000 1.018 3040 S CB -0.403 62.808 63.200 0.019 0.000 0.876 3040 S HN 0.553 nan 8.310 nan 0.000 0.448 3041 A N 0.776 123.645 122.820 0.082 0.000 1.933 3041 A HA -0.079 4.241 4.320 0.000 0.000 0.218 3041 A C 1.915 179.569 177.584 0.117 0.000 1.175 3041 A CA 1.490 53.583 52.037 0.094 0.000 0.628 3041 A CB -0.843 18.195 19.000 0.062 0.000 0.814 3041 A HN 0.545 nan 8.150 nan 0.000 0.444 3042 F N 0.585 120.536 119.950 0.002 0.000 2.134 3042 F HA -0.142 4.385 4.527 0.000 0.000 0.299 3042 F C 1.849 177.652 175.800 0.005 0.000 1.097 3042 F CA 1.836 59.839 58.000 0.006 0.000 1.264 3042 F CB -0.203 38.799 39.000 0.003 0.000 1.001 3042 F HN 0.168 nan 8.300 nan 0.000 0.479 3043 I N 0.101 120.702 120.570 0.051 0.000 2.315 3043 I HA -0.330 3.840 4.170 0.000 0.000 0.248 3043 I C 2.421 178.446 176.117 -0.153 0.000 1.117 3043 I CA 1.270 62.529 61.300 -0.069 0.000 1.404 3043 I CB -0.439 37.618 38.000 0.096 0.000 1.071 3043 I HN 0.223 nan 8.210 nan 0.000 0.419 3044 M N -0.166 119.376 119.600 -0.095 0.000 2.117 3044 M HA -0.185 4.295 4.480 0.000 0.000 0.262 3044 M C 2.160 178.344 176.300 -0.194 0.000 1.065 3044 M CA 1.554 56.773 55.300 -0.134 0.000 1.114 3044 M CB -0.473 32.098 32.600 -0.048 0.000 1.361 3044 M HN 0.167 nan 8.290 nan 0.000 0.408 3045 E N 0.141 120.239 120.200 -0.170 0.000 2.150 3045 E HA -0.072 4.279 4.350 0.000 0.000 0.193 3045 E C 2.138 178.579 176.600 -0.264 0.000 0.985 3045 E CA 1.369 57.660 56.400 -0.180 0.000 0.814 3045 E CB -0.555 29.075 29.700 -0.116 0.000 0.752 3045 E HN 0.590 nan 8.360 nan 0.000 0.466 3046 G N 1.271 109.850 108.800 -0.370 0.000 2.408 3046 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 3046 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 3046 G C 1.740 176.473 174.900 -0.278 0.000 1.150 3046 G CA 1.033 45.936 45.100 -0.329 0.000 0.776 3046 G HN 0.382 nan 8.290 nan 0.000 0.542 3047 A N 0.743 123.298 122.820 -0.442 0.000 1.930 3047 A HA 0.036 4.356 4.320 0.000 0.000 0.217 3047 A C 2.319 179.599 177.584 -0.507 0.000 1.175 3047 A CA 1.986 53.505 52.037 -0.863 0.000 0.627 3047 A CB -0.354 17.681 19.000 -1.608 0.000 0.815 3047 A HN 0.295 nan 8.150 nan 0.000 0.443 3048 R N 0.589 120.885 120.500 -0.340 0.000 2.120 3048 R HA -0.113 4.227 4.340 0.000 0.000 0.234 3048 R C 0.919 177.131 176.300 -0.146 0.000 1.123 3048 R CA 1.902 57.874 56.100 -0.212 0.000 0.975 3048 R CB -0.635 29.566 30.300 -0.164 0.000 0.866 3048 R HN 0.436 nan 8.270 nan 0.000 0.446 3049 D N -1.157 119.158 120.400 -0.141 0.000 2.317 3049 D HA 0.091 4.731 4.640 0.000 0.000 0.211 3049 D C 0.807 177.073 176.300 -0.057 0.000 0.966 3049 D CA 1.368 55.315 54.000 -0.087 0.000 0.876 3049 D CB 0.187 40.934 40.800 -0.088 0.000 0.927 3049 D HN 0.482 nan 8.370 nan 0.000 0.519 3050 G N 0.666 109.430 108.800 -0.060 0.000 2.134 3050 G HA2 -0.243 3.717 3.960 0.000 0.000 0.209 3050 G HA3 -0.243 3.717 3.960 0.000 0.000 0.209 3050 G C 0.342 175.290 174.900 0.079 0.000 0.993 3050 G CA -0.308 44.804 45.100 0.020 0.000 0.669 3050 G HN 0.196 nan 8.290 nan 0.000 0.519 3051 K N 0.920 121.362 120.400 0.071 0.000 2.276 3051 K HA 0.431 4.751 4.320 0.000 0.000 0.259 3051 K C 1.231 177.962 176.600 0.217 0.000 1.001 3051 K CA 0.542 56.892 56.287 0.105 0.000 0.927 3051 K CB 0.776 33.315 32.500 0.065 0.000 0.969 3051 K HN 0.573 nan 8.250 nan 0.000 0.490 3052 S N -0.375 115.409 115.700 0.139 0.000 2.652 3052 S HA 0.102 4.572 4.470 0.000 0.000 0.270 3052 S C 1.467 176.104 174.600 0.061 0.000 1.243 3052 S CA -0.957 57.291 58.200 0.080 0.000 0.999 3052 S CB 1.265 64.477 63.200 0.019 0.000 0.973 3052 S HN 0.308 nan 8.310 nan 0.000 0.544 3053 V N 1.644 121.463 119.914 -0.157 0.000 2.282 3053 V HA -0.223 3.897 4.120 0.000 0.000 0.249 3053 V C 2.946 179.030 176.094 -0.017 0.000 1.057 3053 V CA 2.558 64.760 62.300 -0.164 0.000 1.032 3053 V CB -1.692 29.954 31.823 -0.296 0.000 0.645 3053 V HN 1.022 nan 8.190 nan 0.000 0.447 3054 A N -0.434 122.377 122.820 -0.016 0.000 1.930 3054 A HA -0.182 4.138 4.320 0.000 0.000 0.217 3054 A C 2.451 180.068 177.584 0.055 0.000 1.175 3054 A CA 2.117 54.166 52.037 0.020 0.000 0.627 3054 A CB -0.603 18.403 19.000 0.011 0.000 0.815 3054 A HN 0.558 nan 8.150 nan 0.000 0.443 3055 S N 0.265 116.004 115.700 0.064 0.000 2.356 3055 S HA -0.096 4.374 4.470 0.000 0.000 0.223 3055 S C 1.806 176.480 174.600 0.124 0.000 1.032 3055 S CA 1.492 59.745 58.200 0.089 0.000 1.005 3055 S CB -0.510 62.741 63.200 0.085 0.000 0.867 3055 S HN 0.504 nan 8.310 nan 0.000 0.449 3056 L N 0.879 122.181 121.223 0.133 0.000 2.093 3056 L HA -0.040 4.300 4.340 0.000 0.000 0.208 3056 L C 2.512 179.475 176.870 0.156 0.000 1.085 3056 L CA 0.994 55.934 54.840 0.167 0.000 0.755 3056 L CB -0.597 41.567 42.059 0.176 0.000 0.904 3056 L HN 0.313 nan 8.230 nan 0.000 0.435 3057 M N -0.608 119.057 119.600 0.109 0.000 2.267 3057 M HA -0.235 4.245 4.480 0.000 0.000 0.263 3057 M C 2.092 178.445 176.300 0.088 0.000 1.063 3057 M CA 1.560 56.911 55.300 0.085 0.000 1.090 3057 M CB -0.204 32.441 32.600 0.075 0.000 1.392 3057 M HN 0.198 nan 8.290 nan 0.000 0.422 3058 E N 0.650 120.916 120.200 0.110 0.000 2.065 3058 E HA -0.081 4.269 4.350 0.000 0.000 0.191 3058 E C 1.592 178.298 176.600 0.175 0.000 0.960 3058 E CA 1.138 57.614 56.400 0.127 0.000 0.824 3058 E CB 0.018 29.803 29.700 0.141 0.000 0.793 3058 E HN 0.400 nan 8.360 nan 0.000 0.459 3059 E N -0.259 120.079 120.200 0.230 0.000 2.204 3059 E HA -0.103 4.247 4.350 0.000 0.000 0.195 3059 E C 1.803 178.527 176.600 0.207 0.000 0.990 3059 E CA 0.848 57.431 56.400 0.306 0.000 0.821 3059 E CB -0.276 29.665 29.700 0.403 0.000 0.750 3059 E HN 0.431 nan 8.360 nan 0.000 0.477 3060 G N 0.735 109.657 108.800 0.203 0.000 2.535 3060 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 3060 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 3060 G C 1.343 176.181 174.900 -0.104 0.000 1.122 3060 G CA 0.144 45.293 45.100 0.082 0.000 0.769 3060 G HN 0.142 nan 8.290 nan 0.000 0.549 3061 R N -0.542 119.836 120.500 -0.204 0.000 2.297 3061 R HA 0.126 4.466 4.340 0.000 0.000 0.197 3061 R C 0.711 176.650 176.300 -0.601 0.000 0.943 3061 R CA 0.249 56.112 56.100 -0.395 0.000 1.038 3061 R CB 0.135 30.173 30.300 -0.437 0.000 0.957 3061 R HN 0.387 nan 8.270 nan 0.000 0.484 3062 H N -0.705 118.312 119.070 -0.088 0.000 2.528 3062 H HA 0.171 4.727 4.556 0.000 0.000 0.282 3062 H C 1.405 176.616 175.328 -0.195 0.000 1.097 3062 H CA -0.019 55.963 56.048 -0.110 0.000 1.121 3062 H CB 0.829 30.549 29.762 -0.069 0.000 1.590 3062 H HN -0.060 nan 8.280 nan 0.000 0.553 3063 V N 0.348 120.124 119.914 -0.230 0.000 2.446 3063 V HA 0.014 4.134 4.120 0.000 0.000 0.244 3063 V C 1.012 177.007 176.094 -0.164 0.000 1.039 3063 V CA 1.105 63.216 62.300 -0.316 0.000 1.045 3063 V CB 0.283 31.815 31.823 -0.485 0.000 0.681 3063 V HN 0.126 nan 8.190 nan 0.000 0.459 3064 L N -0.120 121.030 121.223 -0.122 0.000 2.388 3064 L HA 0.552 4.892 4.340 0.000 0.000 0.264 3064 L C -0.139 176.700 176.870 -0.051 0.000 0.998 3064 L CA -0.351 54.444 54.840 -0.075 0.000 0.817 3064 L CB 2.424 44.443 42.059 -0.067 0.000 1.338 3064 L HN 0.206 nan 8.230 nan 0.000 0.414 3065 T N -2.641 111.896 114.554 -0.029 0.000 2.948 3065 T HA 0.347 4.697 4.350 0.000 0.000 0.285 3065 T C 0.791 175.484 174.700 -0.011 0.000 1.019 3065 T CA -0.750 61.341 62.100 -0.014 0.000 1.013 3065 T CB 1.893 70.761 68.868 -0.001 0.000 1.117 3065 T HN 0.647 nan 8.240 nan 0.000 0.533 3066 R N 0.527 121.024 120.500 -0.005 0.000 2.159 3066 R HA -0.111 4.229 4.340 0.000 0.000 0.237 3066 R C 2.089 178.389 176.300 -0.001 0.000 1.131 3066 R CA 1.814 57.914 56.100 -0.001 0.000 0.982 3066 R CB -0.159 30.142 30.300 0.002 0.000 0.868 3066 R HN 0.887 nan 8.270 nan 0.000 0.453 3067 E N -0.264 119.935 120.200 -0.002 0.000 2.481 3067 E HA -0.163 4.187 4.350 0.000 0.000 0.195 3067 E C 0.752 177.349 176.600 -0.004 0.000 1.047 3067 E CA 0.623 57.022 56.400 -0.002 0.000 0.867 3067 E CB 0.167 29.867 29.700 -0.001 0.000 0.858 3067 E HN 0.527 nan 8.360 nan 0.000 0.513 3068 Q N 1.111 120.907 119.800 -0.008 0.000 2.282 3068 Q HA 0.155 4.495 4.340 0.000 0.000 0.206 3068 Q C 0.527 176.522 176.000 -0.009 0.000 0.878 3068 Q CA 0.019 55.816 55.803 -0.011 0.000 0.944 3068 Q CB 1.365 30.092 28.738 -0.018 0.000 1.100 3068 Q HN 0.247 nan 8.270 nan 0.000 0.509 3069 V N -3.266 116.646 119.914 -0.004 0.000 3.001 3069 V HA 0.521 4.641 4.120 0.000 0.000 0.314 3069 V C -0.146 175.953 176.094 0.008 0.000 1.099 3069 V CA -1.344 60.958 62.300 0.003 0.000 0.989 3069 V CB 1.758 33.585 31.823 0.006 0.000 1.040 3069 V HN 0.035 nan 8.190 nan 0.000 0.434 3070 M N 1.717 121.325 119.600 0.015 0.000 2.240 3070 M HA 0.244 4.724 4.480 0.000 0.000 0.317 3070 M C 0.514 176.824 176.300 0.016 0.000 1.087 3070 M CA 0.337 55.646 55.300 0.015 0.000 1.176 3070 M CB 0.099 32.712 32.600 0.021 0.000 1.439 3070 M HN 0.943 nan 8.290 nan 0.000 0.452 3071 E N 0.468 120.674 120.200 0.010 0.000 2.452 3071 E HA 0.075 4.425 4.350 0.000 0.000 0.261 3071 E C 1.000 177.605 176.600 0.008 0.000 0.987 3071 E CA 1.028 57.432 56.400 0.008 0.000 0.926 3071 E CB 0.218 29.920 29.700 0.004 0.000 0.934 3071 E HN 0.792 nan 8.360 nan 0.000 0.452 3072 G N 2.625 111.429 108.800 0.007 0.000 2.253 3072 G HA2 -0.345 3.615 3.960 0.000 0.000 0.251 3072 G HA3 -0.345 3.615 3.960 0.000 0.000 0.251 3072 G C 0.954 175.861 174.900 0.012 0.000 0.998 3072 G CA 0.273 45.374 45.100 0.002 0.000 0.621 3072 G HN 0.496 nan 8.290 nan 0.000 0.524 3073 V N 2.087 122.019 119.914 0.030 0.000 2.332 3073 V HA -0.134 3.986 4.120 0.000 0.000 0.248 3073 V C 0.752 176.886 176.094 0.066 0.000 1.055 3073 V CA 2.842 65.182 62.300 0.066 0.000 1.038 3073 V CB -1.159 30.713 31.823 0.082 0.000 0.651 3073 V HN 0.428 nan 8.190 nan 0.000 0.450 3074 P HA -0.140 nan 4.420 nan 0.000 0.218 3074 P C 1.367 178.688 177.300 0.034 0.000 1.148 3074 P CA 1.250 64.370 63.100 0.033 0.000 0.822 3074 P CB 0.010 31.720 31.700 0.017 0.000 0.784 3075 E N -1.512 118.702 120.200 0.024 0.000 2.216 3075 E HA 0.006 4.356 4.350 0.000 0.000 0.192 3075 E C 1.794 178.399 176.600 0.009 0.000 0.988 3075 E CA 0.863 57.271 56.400 0.013 0.000 0.834 3075 E CB -0.662 29.038 29.700 0.001 0.000 0.772 3075 E HN 0.260 nan 8.360 nan 0.000 0.479 3076 M N -0.111 119.495 119.600 0.010 0.000 2.562 3076 M HA 0.091 4.571 4.480 0.000 0.000 0.257 3076 M C -0.016 176.329 176.300 0.075 0.000 1.099 3076 M CA 0.763 56.044 55.300 -0.032 0.000 1.099 3076 M CB 0.434 32.965 32.600 -0.115 0.000 1.427 3076 M HN -0.035 nan 8.290 nan 0.000 0.489 3077 I N 0.835 121.473 120.570 0.114 0.000 2.750 3077 I HA 0.174 4.344 4.170 0.000 0.000 0.279 3077 I C -1.736 174.424 176.117 0.072 0.000 1.206 3077 I CA -1.375 60.003 61.300 0.131 0.000 1.101 3077 I CB 0.710 38.791 38.000 0.135 0.000 1.431 3077 I HN -0.100 nan 8.210 nan 0.000 0.551 3078 P HA -0.073 nan 4.420 nan 0.000 0.223 3078 P C -0.425 176.915 177.300 0.068 0.000 1.151 3078 P CA 1.300 64.438 63.100 0.062 0.000 0.787 3078 P CB -0.071 31.665 31.700 0.060 0.000 0.788 3079 D N -2.405 118.018 120.400 0.038 0.000 2.694 3079 D HA 0.494 5.134 4.640 0.000 0.000 0.260 3079 D C -1.204 175.076 176.300 -0.033 0.000 1.250 3079 D CA -0.749 53.233 54.000 -0.029 0.000 0.763 3079 D CB 0.362 41.101 40.800 -0.102 0.000 1.311 3079 D HN -0.177 nan 8.370 nan 0.000 0.420 3080 I N -0.049 120.480 120.570 -0.068 0.000 2.608 3080 I HA 0.375 4.545 4.170 0.000 0.000 0.295 3080 I C -0.917 175.169 176.117 -0.051 0.000 1.049 3080 I CA -0.645 60.632 61.300 -0.039 0.000 1.063 3080 I CB 2.033 40.017 38.000 -0.027 0.000 1.248 3080 I HN 0.307 nan 8.210 nan 0.000 0.424 3081 Q N 4.455 124.239 119.800 -0.026 0.000 2.375 3081 Q HA 0.775 5.115 4.340 0.000 0.000 0.271 3081 Q C -1.538 174.467 176.000 0.010 0.000 1.074 3081 Q CA -0.759 55.035 55.803 -0.016 0.000 0.808 3081 Q CB 3.643 32.371 28.738 -0.015 0.000 1.327 3081 Q HN 0.421 nan 8.270 nan 0.000 0.441 3082 V N 1.243 121.174 119.914 0.029 0.000 3.048 3082 V HA 0.384 4.504 4.120 0.000 0.000 0.303 3082 V C -1.750 174.384 176.094 0.068 0.000 1.214 3082 V CA -0.410 61.914 62.300 0.040 0.000 0.984 3082 V CB 2.448 34.293 31.823 0.038 0.000 1.054 3082 V HN 0.807 nan 8.190 nan 0.000 0.430 3083 E N 3.532 123.771 120.200 0.064 0.000 2.207 3083 E HA 0.845 5.195 4.350 0.000 0.000 0.270 3083 E C -0.570 176.074 176.600 0.073 0.000 0.927 3083 E CA -0.562 55.897 56.400 0.099 0.000 0.799 3083 E CB 2.334 32.080 29.700 0.076 0.000 1.172 3083 E HN 1.038 nan 8.360 nan 0.000 0.404 3084 A N 1.334 124.219 122.820 0.108 0.000 2.593 3084 A HA 0.555 4.875 4.320 0.000 0.000 0.290 3084 A C -0.835 176.740 177.584 -0.015 0.000 1.126 3084 A CA -0.732 51.279 52.037 -0.043 0.000 0.695 3084 A CB 1.783 20.649 19.000 -0.223 0.000 1.290 3084 A HN 0.433 nan 8.150 nan 0.000 0.414 3085 T N 1.835 116.333 114.554 -0.095 0.000 2.723 3085 T HA 0.494 4.844 4.350 0.000 0.000 0.297 3085 T C -0.445 174.190 174.700 -0.109 0.000 0.925 3085 T CA 0.583 62.672 62.100 -0.019 0.000 1.030 3085 T CB -0.784 68.064 68.868 -0.033 0.000 0.905 3085 T HN 0.314 nan 8.240 nan 0.000 0.502 3086 F N 3.460 123.398 119.950 -0.020 0.000 2.348 3086 F HA 0.315 4.842 4.527 0.000 0.000 0.308 3086 F C -1.048 174.741 175.800 -0.018 0.000 1.175 3086 F CA -2.217 55.771 58.000 -0.021 0.000 1.080 3086 F CB 0.288 39.278 39.000 -0.016 0.000 1.341 3086 F HN 0.360 nan 8.300 nan 0.000 0.518 3087 P HA -0.133 nan 4.420 nan 0.000 0.220 3087 P C 0.063 177.413 177.300 0.083 0.000 1.148 3087 P CA 1.361 64.511 63.100 0.083 0.000 0.803 3087 P CB -0.012 31.731 31.700 0.071 0.000 0.782 3088 D N -1.297 119.171 120.400 0.113 0.000 2.561 3088 D HA 0.276 4.916 4.640 0.000 0.000 0.232 3088 D C 0.926 177.270 176.300 0.074 0.000 1.198 3088 D CA -0.167 53.874 54.000 0.068 0.000 0.826 3088 D CB -0.522 40.297 40.800 0.032 0.000 0.992 3088 D HN 0.118 nan 8.370 nan 0.000 0.490 3089 G N 0.126 108.987 108.800 0.102 0.000 2.660 3089 G HA2 -0.180 3.780 3.960 0.000 0.000 0.247 3089 G HA3 -0.180 3.780 3.960 0.000 0.000 0.247 3089 G C -0.432 174.559 174.900 0.151 0.000 1.328 3089 G CA -0.475 44.679 45.100 0.090 0.000 0.884 3089 G HN 0.260 nan 8.290 nan 0.000 0.531 3090 S N 1.291 117.057 115.700 0.111 0.000 2.549 3090 S HA 0.552 5.022 4.470 0.000 0.000 0.283 3090 S C 0.201 174.879 174.600 0.130 0.000 1.320 3090 S CA -0.002 58.283 58.200 0.143 0.000 1.058 3090 S CB 1.025 64.274 63.200 0.080 0.000 0.882 3090 S HN 0.656 nan 8.310 nan 0.000 0.498 3091 K N 1.484 122.001 120.400 0.196 0.000 2.502 3091 K HA 0.423 4.743 4.320 0.000 0.000 0.257 3091 K C -1.211 175.447 176.600 0.096 0.000 0.938 3091 K CA -0.838 55.456 56.287 0.011 0.000 0.819 3091 K CB 1.960 34.223 32.500 -0.395 0.000 1.333 3091 K HN 0.452 nan 8.250 nan 0.000 0.434 3092 L N 1.656 122.891 121.223 0.021 0.000 2.292 3092 L HA 0.426 4.766 4.340 0.000 0.000 0.284 3092 L C -1.009 175.880 176.870 0.031 0.000 1.065 3092 L CA -0.384 54.483 54.840 0.045 0.000 0.806 3092 L CB 1.373 43.442 42.059 0.016 0.000 1.175 3092 L HN 0.317 nan 8.230 nan 0.000 0.431 3093 V N 4.295 124.253 119.914 0.074 0.000 2.417 3093 V HA 0.527 4.647 4.120 0.000 0.000 0.291 3093 V C 0.014 176.114 176.094 0.009 0.000 1.024 3093 V CA -0.436 61.899 62.300 0.058 0.000 0.861 3093 V CB 1.710 33.615 31.823 0.136 0.000 0.985 3093 V HN 0.886 nan 8.190 nan 0.000 0.436 3094 T N 4.420 118.951 114.554 -0.039 0.000 2.779 3094 T HA 0.549 4.899 4.350 0.000 0.000 0.280 3094 T C -0.421 174.158 174.700 -0.201 0.000 0.987 3094 T CA -0.367 61.647 62.100 -0.143 0.000 0.966 3094 T CB 1.568 70.312 68.868 -0.205 0.000 0.933 3094 T HN 0.330 nan 8.240 nan 0.000 0.442 3095 V N 5.232 125.023 119.914 -0.205 0.000 2.357 3095 V HA 0.315 4.435 4.120 0.000 0.000 0.284 3095 V C -0.011 175.944 176.094 -0.233 0.000 1.018 3095 V CA -0.925 61.294 62.300 -0.134 0.000 0.841 3095 V CB 0.714 32.510 31.823 -0.045 0.000 0.991 3095 V HN 0.840 nan 8.190 nan 0.000 0.437 3096 H N 4.744 123.815 119.070 0.002 0.000 2.511 3096 H HA 0.294 4.850 4.556 0.000 0.000 0.346 3096 H C 0.418 175.737 175.328 -0.015 0.000 1.128 3096 H CA -0.340 55.707 56.048 -0.001 0.000 1.342 3096 H CB 0.895 30.657 29.762 -0.000 0.000 1.470 3096 H HN 0.676 nan 8.280 nan 0.000 0.546 3097 N N 2.285 121.054 118.700 0.115 0.000 2.666 3097 N HA -0.140 4.600 4.740 0.000 0.000 0.274 3097 N C -1.863 173.648 175.510 0.001 0.000 1.043 3097 N CA 0.166 53.245 53.050 0.049 0.000 0.782 3097 N CB -0.514 37.998 38.487 0.042 0.000 0.912 3097 N HN 0.572 nan 8.380 nan 0.000 0.556 3098 P HA -0.006 nan 4.420 nan 0.000 0.229 3098 P C 0.603 177.858 177.300 -0.075 0.000 1.160 3098 P CA 0.935 63.999 63.100 -0.059 0.000 0.777 3098 P CB 0.523 32.192 31.700 -0.052 0.000 0.814 3099 I N 0.937 121.483 120.570 -0.040 0.000 2.382 3099 I HA 0.281 4.451 4.170 0.000 0.000 0.285 3099 I C 0.404 176.509 176.117 -0.020 0.000 1.007 3099 I CA -1.173 60.107 61.300 -0.034 0.000 1.142 3099 I CB 1.285 39.276 38.000 -0.016 0.000 1.289 3099 I HN -0.233 nan 8.210 nan 0.000 0.453 3100 I N 0.000 120.555 120.570 -0.026 0.000 2.984 3100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 3100 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 3100 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 3100 I HN 0.000 nan 8.210 nan 0.000 0.494