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 1eju_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 -0.021 0.000 1.140 3001 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 3001 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 3002 E N 2.280 122.470 120.200 -0.017 0.000 2.252 3002 E HA -0.129 4.221 4.350 0.000 0.000 0.218 3002 E C -0.963 175.628 176.600 -0.016 0.000 1.253 3002 E CA 0.458 56.849 56.400 -0.014 0.000 0.705 3002 E CB -1.620 28.073 29.700 -0.012 0.000 1.172 3002 E HN 0.484 nan 8.360 nan 0.000 0.369 3003 L N 0.890 122.103 121.223 -0.018 0.000 2.462 3003 L HA 0.164 4.504 4.340 0.000 0.000 0.272 3003 L C 1.400 178.262 176.870 -0.013 0.000 1.166 3003 L CA 0.282 55.111 54.840 -0.019 0.000 0.880 3003 L CB 0.173 42.218 42.059 -0.022 0.000 1.142 3003 L HN 0.263 nan 8.230 nan 0.000 0.473 3004 T N 0.139 114.685 114.554 -0.013 0.000 2.816 3004 T HA 0.244 4.594 4.350 0.000 0.000 0.282 3004 T C -1.809 172.887 174.700 -0.006 0.000 0.993 3004 T CA -1.737 60.358 62.100 -0.008 0.000 0.994 3004 T CB 1.226 70.090 68.868 -0.007 0.000 1.025 3004 T HN 0.313 nan 8.240 nan 0.000 0.529 3005 P HA -0.157 nan 4.420 nan 0.000 0.216 3005 P C 1.777 179.078 177.300 0.000 0.000 1.153 3005 P CA 1.201 64.300 63.100 -0.000 0.000 0.858 3005 P CB -0.048 31.653 31.700 0.002 0.000 0.789 3006 R N 0.280 120.781 120.500 0.000 0.000 2.096 3006 R HA -0.104 4.236 4.340 0.000 0.000 0.235 3006 R C 1.793 178.091 176.300 -0.004 0.000 1.127 3006 R CA 1.504 57.604 56.100 0.001 0.000 0.968 3006 R CB -1.187 29.115 30.300 0.003 0.000 0.861 3006 R HN 0.207 nan 8.270 nan 0.000 0.440 3007 E N 1.095 121.289 120.200 -0.011 0.000 2.106 3007 E HA -0.099 4.251 4.350 0.000 0.000 0.192 3007 E C 1.913 178.501 176.600 -0.020 0.000 0.984 3007 E CA 1.191 57.577 56.400 -0.022 0.000 0.806 3007 E CB 0.101 29.783 29.700 -0.029 0.000 0.750 3007 E HN 0.391 nan 8.360 nan 0.000 0.458 3008 K N 0.535 120.928 120.400 -0.012 0.000 2.148 3008 K HA -0.145 4.176 4.320 0.000 0.000 0.204 3008 K C 1.772 178.375 176.600 0.005 0.000 1.050 3008 K CA 1.216 57.500 56.287 -0.006 0.000 0.942 3008 K CB -0.009 32.490 32.500 -0.003 0.000 0.724 3008 K HN 0.012 nan 8.250 nan 0.000 0.446 3009 D N 1.024 121.429 120.400 0.007 0.000 2.117 3009 D HA -0.124 4.516 4.640 0.000 0.000 0.198 3009 D C 1.657 177.971 176.300 0.022 0.000 0.982 3009 D CA 1.159 55.168 54.000 0.015 0.000 0.828 3009 D CB 0.240 41.048 40.800 0.013 0.000 0.967 3009 D HN -0.098 nan 8.370 nan 0.000 0.464 3010 K N 0.076 120.486 120.400 0.017 0.000 2.211 3010 K HA -0.035 4.285 4.320 0.000 0.000 0.203 3010 K C 2.231 178.864 176.600 0.056 0.000 1.050 3010 K CA 0.224 56.527 56.287 0.027 0.000 0.945 3010 K CB -0.398 32.105 32.500 0.005 0.000 0.732 3010 K HN 0.329 nan 8.250 nan 0.000 0.451 3011 L N 0.670 121.915 121.223 0.037 0.000 2.191 3011 L HA -0.126 4.214 4.340 0.000 0.000 0.212 3011 L C 2.386 179.333 176.870 0.128 0.000 1.103 3011 L CA 0.530 55.411 54.840 0.069 0.000 0.769 3011 L CB -0.277 41.795 42.059 0.021 0.000 0.908 3011 L HN 0.131 nan 8.230 nan 0.000 0.438 3012 L N -0.680 120.590 121.223 0.079 0.000 2.056 3012 L HA -0.218 4.122 4.340 0.000 0.000 0.207 3012 L C 2.437 179.347 176.870 0.068 0.000 1.078 3012 L CA 0.995 55.874 54.840 0.065 0.000 0.749 3012 L CB -0.022 42.060 42.059 0.039 0.000 0.901 3012 L HN 0.195 nan 8.230 nan 0.000 0.433 3013 L N -0.658 120.609 121.223 0.073 0.000 2.046 3013 L HA -0.222 4.118 4.340 0.000 0.000 0.208 3013 L C 2.240 179.160 176.870 0.084 0.000 1.077 3013 L CA 1.853 56.728 54.840 0.059 0.000 0.747 3013 L CB -0.881 41.210 42.059 0.055 0.000 0.896 3013 L HN 0.337 nan 8.230 nan 0.000 0.432 3014 F N 0.160 120.102 119.950 -0.014 0.000 2.095 3014 F HA -0.257 4.270 4.527 0.000 0.000 0.298 3014 F C 2.249 178.043 175.800 -0.010 0.000 1.104 3014 F CA 2.373 60.365 58.000 -0.013 0.000 1.232 3014 F CB -0.795 38.196 39.000 -0.016 0.000 0.987 3014 F HN 0.099 nan 8.300 nan 0.000 0.475 3015 T N 0.645 115.234 114.554 0.058 0.000 2.788 3015 T HA -0.130 4.220 4.350 0.000 0.000 0.268 3015 T C 2.197 176.833 174.700 -0.107 0.000 1.044 3015 T CA 1.240 63.307 62.100 -0.054 0.000 1.139 3015 T CB -0.808 68.100 68.868 0.066 0.000 0.867 3015 T HN 0.394 nan 8.240 nan 0.000 0.454 3016 A N 1.415 124.198 122.820 -0.062 0.000 1.933 3016 A HA 0.195 4.515 4.320 0.000 0.000 0.218 3016 A C 2.607 180.128 177.584 -0.105 0.000 1.175 3016 A CA 1.662 53.660 52.037 -0.065 0.000 0.628 3016 A CB -0.950 18.025 19.000 -0.041 0.000 0.814 3016 A HN 0.508 nan 8.150 nan 0.000 0.444 3017 A N -0.536 122.198 122.820 -0.144 0.000 2.014 3017 A HA 0.087 4.407 4.320 0.000 0.000 0.218 3017 A C 2.088 179.545 177.584 -0.211 0.000 1.163 3017 A CA 1.154 53.094 52.037 -0.162 0.000 0.652 3017 A CB -0.457 18.449 19.000 -0.156 0.000 0.808 3017 A HN 0.467 nan 8.150 nan 0.000 0.449 3018 L N -0.572 120.472 121.223 -0.299 0.000 2.093 3018 L HA -0.140 4.200 4.340 0.000 0.000 0.208 3018 L C 2.481 179.263 176.870 -0.147 0.000 1.085 3018 L CA 0.881 55.560 54.840 -0.268 0.000 0.755 3018 L CB -0.419 41.454 42.059 -0.310 0.000 0.904 3018 L HN 0.262 nan 8.230 nan 0.000 0.435 3019 V N 0.013 119.856 119.914 -0.118 0.000 2.261 3019 V HA -0.288 3.832 4.120 0.000 0.000 0.246 3019 V C 2.746 178.799 176.094 -0.068 0.000 1.047 3019 V CA 1.867 64.122 62.300 -0.075 0.000 1.015 3019 V CB -0.965 30.822 31.823 -0.059 0.000 0.642 3019 V HN 0.479 nan 8.190 nan 0.000 0.446 3020 A N -0.299 122.475 122.820 -0.076 0.000 1.902 3020 A HA -0.286 4.035 4.320 0.000 0.000 0.217 3020 A C 2.298 179.845 177.584 -0.061 0.000 1.181 3020 A CA 2.040 54.038 52.037 -0.065 0.000 0.623 3020 A CB -0.578 18.379 19.000 -0.071 0.000 0.818 3020 A HN 0.651 nan 8.150 nan 0.000 0.443 3021 E N -0.265 119.890 120.200 -0.074 0.000 2.085 3021 E HA -0.251 4.099 4.350 0.000 0.000 0.194 3021 E C 2.203 178.774 176.600 -0.049 0.000 0.994 3021 E CA 1.424 57.786 56.400 -0.063 0.000 0.801 3021 E CB -0.103 29.548 29.700 -0.081 0.000 0.743 3021 E HN 0.611 nan 8.360 nan 0.000 0.453 3022 R N -0.262 120.207 120.500 -0.052 0.000 2.115 3022 R HA -0.004 4.337 4.340 0.000 0.000 0.226 3022 R C 2.559 178.841 176.300 -0.030 0.000 1.100 3022 R CA 1.240 57.317 56.100 -0.038 0.000 0.980 3022 R CB -0.049 30.228 30.300 -0.038 0.000 0.875 3022 R HN 0.100 nan 8.270 nan 0.000 0.445 3023 R N 0.080 120.561 120.500 -0.032 0.000 2.090 3023 R HA -0.066 4.274 4.340 0.000 0.000 0.228 3023 R C 2.140 178.426 176.300 -0.023 0.000 1.110 3023 R CA 0.817 56.902 56.100 -0.025 0.000 0.973 3023 R CB -0.323 29.962 30.300 -0.025 0.000 0.869 3023 R HN 0.095 nan 8.270 nan 0.000 0.440 3024 L N 0.829 122.035 121.223 -0.028 0.000 2.046 3024 L HA -0.056 4.284 4.340 0.000 0.000 0.208 3024 L C 2.202 179.059 176.870 -0.021 0.000 1.077 3024 L CA 1.827 56.651 54.840 -0.026 0.000 0.747 3024 L CB -0.558 41.482 42.059 -0.032 0.000 0.896 3024 L HN 0.117 nan 8.230 nan 0.000 0.432 3025 A N -0.462 122.345 122.820 -0.021 0.000 1.978 3025 A HA -0.203 4.117 4.320 0.000 0.000 0.220 3025 A C 2.347 179.923 177.584 -0.014 0.000 1.170 3025 A CA 1.606 53.633 52.037 -0.017 0.000 0.636 3025 A CB -0.572 18.418 19.000 -0.017 0.000 0.810 3025 A HN 0.519 nan 8.150 nan 0.000 0.448 3026 R N -1.527 118.965 120.500 -0.014 0.000 2.235 3026 R HA 0.070 4.410 4.340 0.000 0.000 0.213 3026 R C 1.246 177.540 176.300 -0.010 0.000 1.059 3026 R CA 0.678 56.771 56.100 -0.011 0.000 0.997 3026 R CB -0.205 30.089 30.300 -0.011 0.000 0.884 3026 R HN 0.780 nan 8.270 nan 0.000 0.462 3027 G N 0.875 109.668 108.800 -0.011 0.000 2.131 3027 G HA2 -0.217 3.743 3.960 0.000 0.000 0.201 3027 G HA3 -0.217 3.743 3.960 0.000 0.000 0.201 3027 G C -0.030 174.864 174.900 -0.009 0.000 1.000 3027 G CA -0.426 44.668 45.100 -0.010 0.000 0.680 3027 G HN 0.114 nan 8.290 nan 0.000 0.514 3028 L N 0.006 121.222 121.223 -0.011 0.000 2.399 3028 L HA 0.464 4.804 4.340 0.000 0.000 0.266 3028 L C 0.908 177.772 176.870 -0.010 0.000 1.114 3028 L CA -0.624 54.211 54.840 -0.009 0.000 0.804 3028 L CB 0.916 42.969 42.059 -0.010 0.000 1.146 3028 L HN 0.003 nan 8.230 nan 0.000 0.451 3029 K N 3.125 123.521 120.400 -0.007 0.000 2.285 3029 K HA 0.373 4.693 4.320 0.000 0.000 0.286 3029 K C -0.673 175.925 176.600 -0.005 0.000 1.072 3029 K CA -0.341 55.943 56.287 -0.006 0.000 0.913 3029 K CB 0.724 33.223 32.500 -0.001 0.000 1.067 3029 K HN 0.398 nan 8.250 nan 0.000 0.479 3030 L N 3.374 124.591 121.223 -0.010 0.000 2.461 3030 L HA -0.006 4.334 4.340 0.000 0.000 0.272 3030 L C 0.902 177.774 176.870 0.004 0.000 1.197 3030 L CA -0.330 54.504 54.840 -0.011 0.000 0.836 3030 L CB -0.073 41.970 42.059 -0.026 0.000 1.105 3030 L HN 0.755 nan 8.230 nan 0.000 0.477 3031 N N 0.659 119.364 118.700 0.010 0.000 2.566 3031 N HA -0.005 4.735 4.740 0.000 0.000 0.299 3031 N C 0.662 176.208 175.510 0.061 0.000 1.277 3031 N CA -0.377 52.699 53.050 0.044 0.000 0.965 3031 N CB -0.000 38.517 38.487 0.050 0.000 1.142 3031 N HN 0.551 nan 8.380 nan 0.000 0.596 3032 Y N 0.529 120.823 120.300 -0.009 0.000 2.049 3032 Y HA -0.005 4.545 4.550 0.000 0.000 0.277 3032 Y C -0.891 175.004 175.900 -0.008 0.000 1.143 3032 Y CA 2.367 60.462 58.100 -0.008 0.000 1.115 3032 Y CB -1.427 37.030 38.460 -0.005 0.000 0.975 3032 Y HN 0.483 nan 8.280 nan 0.000 0.487 3033 P HA -0.180 nan 4.420 nan 0.000 0.216 3033 P C 0.930 178.109 177.300 -0.202 0.000 1.150 3033 P CA 2.222 65.156 63.100 -0.277 0.000 0.837 3033 P CB -0.089 31.574 31.700 -0.062 0.000 0.786 3034 E N 0.111 120.241 120.200 -0.117 0.000 2.085 3034 E HA -0.114 4.236 4.350 0.000 0.000 0.194 3034 E C 2.340 178.875 176.600 -0.108 0.000 0.994 3034 E CA 1.415 57.760 56.400 -0.091 0.000 0.801 3034 E CB -0.417 29.250 29.700 -0.055 0.000 0.743 3034 E HN 0.234 nan 8.360 nan 0.000 0.453 3035 S N 0.430 116.057 115.700 -0.122 0.000 2.356 3035 S HA -0.137 4.333 4.470 0.000 0.000 0.223 3035 S C 2.247 176.765 174.600 -0.137 0.000 1.032 3035 S CA 1.037 59.170 58.200 -0.112 0.000 1.005 3035 S CB -0.210 62.938 63.200 -0.087 0.000 0.867 3035 S HN 0.058 nan 8.310 nan 0.000 0.449 3036 V N 2.157 121.935 119.914 -0.226 0.000 2.287 3036 V HA -0.227 3.893 4.120 0.000 0.000 0.248 3036 V C 2.663 178.683 176.094 -0.124 0.000 1.053 3036 V CA 1.771 63.947 62.300 -0.206 0.000 1.027 3036 V CB -1.298 30.320 31.823 -0.342 0.000 0.646 3036 V HN 0.542 nan 8.190 nan 0.000 0.447 3037 A N -0.260 122.485 122.820 -0.125 0.000 1.877 3037 A HA -0.213 4.107 4.320 0.000 0.000 0.216 3037 A C 2.190 179.744 177.584 -0.050 0.000 1.186 3037 A CA 2.183 54.174 52.037 -0.077 0.000 0.620 3037 A CB -0.646 18.304 19.000 -0.082 0.000 0.822 3037 A HN 0.440 nan 8.150 nan 0.000 0.443 3038 L N -0.004 121.184 121.223 -0.059 0.000 2.012 3038 L HA -0.148 4.192 4.340 0.000 0.000 0.210 3038 L C 2.319 179.195 176.870 0.010 0.000 1.073 3038 L CA 1.905 56.723 54.840 -0.036 0.000 0.748 3038 L CB -0.354 41.673 42.059 -0.054 0.000 0.891 3038 L HN 0.465 nan 8.230 nan 0.000 0.431 3039 I N -1.569 118.995 120.570 -0.010 0.000 2.252 3039 I HA -0.268 3.902 4.170 0.000 0.000 0.245 3039 I C 2.383 178.568 176.117 0.112 0.000 1.102 3039 I CA 1.184 62.500 61.300 0.027 0.000 1.385 3039 I CB -0.452 37.532 38.000 -0.026 0.000 1.064 3039 I HN 0.190 nan 8.210 nan 0.000 0.414 3040 S N 0.933 116.666 115.700 0.054 0.000 2.359 3040 S HA -0.190 4.280 4.470 0.000 0.000 0.224 3040 S C 2.297 176.945 174.600 0.081 0.000 1.035 3040 S CA 1.460 59.695 58.200 0.058 0.000 1.018 3040 S CB -0.410 62.802 63.200 0.019 0.000 0.876 3040 S HN 0.549 nan 8.310 nan 0.000 0.448 3041 A N 0.980 123.848 122.820 0.080 0.000 1.933 3041 A HA -0.094 4.226 4.320 0.000 0.000 0.218 3041 A C 1.889 179.541 177.584 0.113 0.000 1.175 3041 A CA 1.518 53.611 52.037 0.093 0.000 0.628 3041 A CB -0.886 18.152 19.000 0.063 0.000 0.814 3041 A HN 0.513 nan 8.150 nan 0.000 0.444 3042 F N 0.838 120.788 119.950 -0.000 0.000 2.069 3042 F HA -0.210 4.317 4.527 0.000 0.000 0.298 3042 F C 1.935 177.736 175.800 0.001 0.000 1.113 3042 F CA 1.985 59.987 58.000 0.003 0.000 1.214 3042 F CB -0.313 38.687 39.000 0.000 0.000 0.978 3042 F HN 0.194 nan 8.300 nan 0.000 0.474 3043 I N 0.052 120.640 120.570 0.029 0.000 2.208 3043 I HA -0.374 3.796 4.170 0.000 0.000 0.245 3043 I C 2.526 178.542 176.117 -0.168 0.000 1.097 3043 I CA 1.656 62.908 61.300 -0.080 0.000 1.363 3043 I CB -0.515 37.536 38.000 0.086 0.000 1.051 3043 I HN 0.251 nan 8.210 nan 0.000 0.413 3044 M N -0.140 119.397 119.600 -0.104 0.000 2.108 3044 M HA -0.205 4.275 4.480 0.000 0.000 0.261 3044 M C 2.189 178.365 176.300 -0.207 0.000 1.066 3044 M CA 1.603 56.818 55.300 -0.142 0.000 1.107 3044 M CB -0.493 32.076 32.600 -0.052 0.000 1.356 3044 M HN 0.171 nan 8.290 nan 0.000 0.406 3045 E N 0.109 120.200 120.200 -0.181 0.000 2.150 3045 E HA -0.076 4.274 4.350 0.000 0.000 0.193 3045 E C 2.130 178.568 176.600 -0.271 0.000 0.985 3045 E CA 1.341 57.628 56.400 -0.188 0.000 0.814 3045 E CB -0.570 29.051 29.700 -0.131 0.000 0.752 3045 E HN 0.595 nan 8.360 nan 0.000 0.466 3046 G N 1.206 109.779 108.800 -0.379 0.000 2.422 3046 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 3046 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 3046 G C 1.734 176.449 174.900 -0.308 0.000 1.146 3046 G CA 1.108 45.994 45.100 -0.355 0.000 0.769 3046 G HN 0.389 nan 8.290 nan 0.000 0.547 3047 A N 0.707 123.239 122.820 -0.481 0.000 1.930 3047 A HA 0.033 4.353 4.320 0.000 0.000 0.217 3047 A C 2.324 179.598 177.584 -0.516 0.000 1.175 3047 A CA 1.999 53.495 52.037 -0.901 0.000 0.627 3047 A CB -0.353 17.738 19.000 -1.516 0.000 0.815 3047 A HN 0.302 nan 8.150 nan 0.000 0.443 3048 R N 0.533 120.825 120.500 -0.346 0.000 2.120 3048 R HA -0.104 4.236 4.340 0.000 0.000 0.234 3048 R C 1.018 177.227 176.300 -0.152 0.000 1.123 3048 R CA 1.861 57.832 56.100 -0.215 0.000 0.975 3048 R CB -0.598 29.601 30.300 -0.168 0.000 0.866 3048 R HN 0.451 nan 8.270 nan 0.000 0.446 3049 D N -1.151 119.157 120.400 -0.153 0.000 2.224 3049 D HA 0.064 4.704 4.640 0.000 0.000 0.205 3049 D C 0.908 177.170 176.300 -0.064 0.000 0.965 3049 D CA 1.559 55.501 54.000 -0.097 0.000 0.852 3049 D CB 0.094 40.835 40.800 -0.098 0.000 0.947 3049 D HN 0.479 nan 8.370 nan 0.000 0.494 3050 G N 0.472 109.230 108.800 -0.069 0.000 2.138 3050 G HA2 -0.229 3.731 3.960 0.000 0.000 0.193 3050 G HA3 -0.229 3.731 3.960 0.000 0.000 0.193 3050 G C 0.237 175.179 174.900 0.071 0.000 0.998 3050 G CA -0.343 44.763 45.100 0.010 0.000 0.668 3050 G HN 0.223 nan 8.290 nan 0.000 0.516 3051 K N 1.048 121.482 120.400 0.057 0.000 2.219 3051 K HA 0.473 4.793 4.320 0.000 0.000 0.258 3051 K C 1.215 177.959 176.600 0.240 0.000 1.008 3051 K CA 0.417 56.765 56.287 0.103 0.000 0.928 3051 K CB 0.819 33.351 32.500 0.054 0.000 0.983 3051 K HN 0.515 nan 8.250 nan 0.000 0.484 3052 S N -0.149 115.644 115.700 0.156 0.000 2.632 3052 S HA 0.071 4.541 4.470 0.000 0.000 0.267 3052 S C 1.409 176.059 174.600 0.083 0.000 1.276 3052 S CA -0.945 57.313 58.200 0.097 0.000 0.998 3052 S CB 1.223 64.441 63.200 0.030 0.000 0.953 3052 S HN 0.328 nan 8.310 nan 0.000 0.547 3053 V N 1.811 121.650 119.914 -0.125 0.000 2.332 3053 V HA -0.185 3.935 4.120 0.000 0.000 0.248 3053 V C 2.955 179.045 176.094 -0.006 0.000 1.055 3053 V CA 2.413 64.634 62.300 -0.132 0.000 1.038 3053 V CB -1.719 29.936 31.823 -0.281 0.000 0.651 3053 V HN 1.030 nan 8.190 nan 0.000 0.450 3054 A N -0.398 122.416 122.820 -0.010 0.000 1.908 3054 A HA -0.230 4.090 4.320 0.000 0.000 0.218 3054 A C 2.475 180.092 177.584 0.055 0.000 1.181 3054 A CA 2.423 54.473 52.037 0.021 0.000 0.627 3054 A CB -0.708 18.299 19.000 0.012 0.000 0.818 3054 A HN 0.539 nan 8.150 nan 0.000 0.445 3055 S N -0.124 115.616 115.700 0.067 0.000 2.368 3055 S HA -0.055 4.415 4.470 0.000 0.000 0.224 3055 S C 1.797 176.471 174.600 0.122 0.000 1.029 3055 S CA 1.404 59.658 58.200 0.090 0.000 0.988 3055 S CB -0.432 62.819 63.200 0.084 0.000 0.838 3055 S HN 0.503 nan 8.310 nan 0.000 0.462 3056 L N 0.770 122.072 121.223 0.132 0.000 2.141 3056 L HA -0.022 4.318 4.340 0.000 0.000 0.209 3056 L C 2.440 179.402 176.870 0.153 0.000 1.094 3056 L CA 0.911 55.848 54.840 0.162 0.000 0.763 3056 L CB -0.511 41.651 42.059 0.171 0.000 0.908 3056 L HN 0.330 nan 8.230 nan 0.000 0.437 3057 M N -0.604 119.061 119.600 0.108 0.000 2.202 3057 M HA -0.225 4.255 4.480 0.000 0.000 0.262 3057 M C 2.131 178.479 176.300 0.080 0.000 1.063 3057 M CA 1.565 56.913 55.300 0.079 0.000 1.097 3057 M CB -0.145 32.493 32.600 0.063 0.000 1.382 3057 M HN 0.165 nan 8.290 nan 0.000 0.413 3058 E N 0.620 120.883 120.200 0.104 0.000 2.057 3058 E HA -0.087 4.263 4.350 0.000 0.000 0.190 3058 E C 1.602 178.293 176.600 0.153 0.000 0.969 3058 E CA 1.214 57.681 56.400 0.112 0.000 0.812 3058 E CB -0.039 29.742 29.700 0.134 0.000 0.777 3058 E HN 0.402 nan 8.360 nan 0.000 0.455 3059 E N -0.174 120.159 120.200 0.222 0.000 2.130 3059 E HA -0.160 4.190 4.350 0.000 0.000 0.196 3059 E C 1.889 178.615 176.600 0.210 0.000 0.998 3059 E CA 0.984 57.566 56.400 0.304 0.000 0.806 3059 E CB -0.360 29.581 29.700 0.402 0.000 0.738 3059 E HN 0.446 nan 8.360 nan 0.000 0.459 3060 G N 0.812 109.735 108.800 0.205 0.000 2.498 3060 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 3060 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 3060 G C 1.339 176.183 174.900 -0.093 0.000 1.119 3060 G CA 0.165 45.317 45.100 0.087 0.000 0.766 3060 G HN 0.149 nan 8.290 nan 0.000 0.552 3061 R N -0.397 119.998 120.500 -0.175 0.000 2.310 3061 R HA 0.133 4.473 4.340 0.000 0.000 0.202 3061 R C 0.452 176.436 176.300 -0.526 0.000 0.933 3061 R CA 0.208 56.102 56.100 -0.342 0.000 1.054 3061 R CB 0.154 30.214 30.300 -0.400 0.000 0.985 3061 R HN 0.374 nan 8.270 nan 0.000 0.489 3062 H N -0.620 118.394 119.070 -0.094 0.000 2.567 3062 H HA 0.175 4.731 4.556 0.000 0.000 0.267 3062 H C 1.235 176.445 175.328 -0.197 0.000 1.148 3062 H CA -0.105 55.878 56.048 -0.109 0.000 1.031 3062 H CB 0.856 30.577 29.762 -0.068 0.000 1.691 3062 H HN -0.071 nan 8.280 nan 0.000 0.588 3063 V N 0.204 119.988 119.914 -0.216 0.000 2.500 3063 V HA 0.037 4.157 4.120 0.000 0.000 0.243 3063 V C 0.963 176.956 176.094 -0.168 0.000 1.039 3063 V CA 1.087 63.197 62.300 -0.316 0.000 1.053 3063 V CB 0.362 31.910 31.823 -0.459 0.000 0.695 3063 V HN 0.132 nan 8.190 nan 0.000 0.463 3064 L N 0.078 121.229 121.223 -0.121 0.000 2.401 3064 L HA 0.546 4.886 4.340 0.000 0.000 0.266 3064 L C -0.116 176.724 176.870 -0.050 0.000 0.991 3064 L CA -0.308 54.487 54.840 -0.075 0.000 0.818 3064 L CB 2.411 44.428 42.059 -0.070 0.000 1.321 3064 L HN 0.217 nan 8.230 nan 0.000 0.413 3065 T N -2.411 112.125 114.554 -0.029 0.000 2.948 3065 T HA 0.346 4.696 4.350 0.000 0.000 0.285 3065 T C 0.825 175.518 174.700 -0.012 0.000 1.019 3065 T CA -0.739 61.353 62.100 -0.014 0.000 1.013 3065 T CB 1.811 70.679 68.868 -0.001 0.000 1.117 3065 T HN 0.644 nan 8.240 nan 0.000 0.533 3066 R N 0.518 121.015 120.500 -0.005 0.000 2.159 3066 R HA -0.106 4.234 4.340 0.000 0.000 0.237 3066 R C 2.033 178.332 176.300 -0.001 0.000 1.131 3066 R CA 1.793 57.892 56.100 -0.002 0.000 0.982 3066 R CB -0.172 30.130 30.300 0.002 0.000 0.868 3066 R HN 0.885 nan 8.270 nan 0.000 0.453 3067 E N -0.357 119.841 120.200 -0.002 0.000 2.502 3067 E HA -0.141 4.209 4.350 0.000 0.000 0.194 3067 E C 0.671 177.268 176.600 -0.005 0.000 1.062 3067 E CA 0.482 56.880 56.400 -0.002 0.000 0.867 3067 E CB 0.265 29.964 29.700 -0.002 0.000 0.888 3067 E HN 0.513 nan 8.360 nan 0.000 0.510 3068 Q N 0.958 120.752 119.800 -0.009 0.000 2.247 3068 Q HA 0.168 4.508 4.340 0.000 0.000 0.211 3068 Q C 0.337 176.330 176.000 -0.012 0.000 0.861 3068 Q CA -0.032 55.764 55.803 -0.013 0.000 0.949 3068 Q CB 1.589 30.315 28.738 -0.020 0.000 1.115 3068 Q HN 0.246 nan 8.270 nan 0.000 0.507 3069 V N -3.368 116.543 119.914 -0.006 0.000 3.040 3069 V HA 0.531 4.651 4.120 0.000 0.000 0.312 3069 V C -0.211 175.888 176.094 0.007 0.000 1.115 3069 V CA -1.360 60.940 62.300 0.000 0.000 0.998 3069 V CB 1.800 33.625 31.823 0.003 0.000 1.042 3069 V HN 0.032 nan 8.190 nan 0.000 0.433 3070 M N 1.798 121.406 119.600 0.014 0.000 2.240 3070 M HA 0.251 4.731 4.480 0.000 0.000 0.317 3070 M C 0.518 176.828 176.300 0.017 0.000 1.087 3070 M CA 0.356 55.666 55.300 0.016 0.000 1.176 3070 M CB 0.162 32.775 32.600 0.022 0.000 1.439 3070 M HN 0.961 nan 8.290 nan 0.000 0.452 3071 E N 0.444 120.651 120.200 0.013 0.000 2.414 3071 E HA 0.130 4.480 4.350 0.000 0.000 0.263 3071 E C 0.987 177.595 176.600 0.013 0.000 1.000 3071 E CA 0.933 57.340 56.400 0.010 0.000 0.914 3071 E CB 0.292 29.996 29.700 0.006 0.000 0.948 3071 E HN 0.784 nan 8.360 nan 0.000 0.444 3072 G N 2.621 111.429 108.800 0.012 0.000 2.284 3072 G HA2 -0.350 3.610 3.960 0.000 0.000 0.247 3072 G HA3 -0.350 3.610 3.960 0.000 0.000 0.247 3072 G C 0.973 175.887 174.900 0.024 0.000 1.012 3072 G CA 0.264 45.370 45.100 0.010 0.000 0.618 3072 G HN 0.498 nan 8.290 nan 0.000 0.521 3073 V N 2.237 122.176 119.914 0.042 0.000 2.287 3073 V HA -0.150 3.970 4.120 0.000 0.000 0.248 3073 V C 0.781 176.922 176.094 0.079 0.000 1.053 3073 V CA 2.975 65.323 62.300 0.081 0.000 1.027 3073 V CB -1.189 30.681 31.823 0.079 0.000 0.646 3073 V HN 0.428 nan 8.190 nan 0.000 0.447 3074 P HA -0.139 nan 4.420 nan 0.000 0.216 3074 P C 1.414 178.738 177.300 0.041 0.000 1.150 3074 P CA 1.271 64.393 63.100 0.037 0.000 0.837 3074 P CB 0.004 31.716 31.700 0.019 0.000 0.786 3075 E N -1.516 118.703 120.200 0.032 0.000 2.274 3075 E HA -0.021 4.329 4.350 0.000 0.000 0.194 3075 E C 1.743 178.358 176.600 0.025 0.000 0.996 3075 E CA 0.935 57.349 56.400 0.023 0.000 0.840 3075 E CB -0.731 28.975 29.700 0.009 0.000 0.772 3075 E HN 0.286 nan 8.360 nan 0.000 0.491 3076 M N -0.245 119.377 119.600 0.036 0.000 2.595 3076 M HA 0.110 4.590 4.480 0.000 0.000 0.248 3076 M C -0.005 176.369 176.300 0.124 0.000 1.119 3076 M CA 0.681 55.991 55.300 0.016 0.000 1.079 3076 M CB 0.467 33.038 32.600 -0.050 0.000 1.472 3076 M HN -0.062 nan 8.290 nan 0.000 0.501 3077 I N 1.357 122.009 120.570 0.136 0.000 2.750 3077 I HA 0.170 4.340 4.170 0.000 0.000 0.279 3077 I C -1.656 174.508 176.117 0.078 0.000 1.206 3077 I CA -1.355 60.030 61.300 0.141 0.000 1.101 3077 I CB 0.813 38.886 38.000 0.123 0.000 1.431 3077 I HN -0.083 nan 8.210 nan 0.000 0.551 3078 P HA -0.075 nan 4.420 nan 0.000 0.223 3078 P C -0.443 176.901 177.300 0.074 0.000 1.151 3078 P CA 1.266 64.406 63.100 0.067 0.000 0.787 3078 P CB -0.019 31.720 31.700 0.065 0.000 0.788 3079 D N -2.296 118.132 120.400 0.046 0.000 2.742 3079 D HA 0.453 5.093 4.640 0.000 0.000 0.262 3079 D C -1.263 175.024 176.300 -0.022 0.000 1.240 3079 D CA -0.757 53.235 54.000 -0.013 0.000 0.752 3079 D CB 0.256 41.020 40.800 -0.061 0.000 1.290 3079 D HN -0.169 nan 8.370 nan 0.000 0.420 3080 I N 0.085 120.620 120.570 -0.059 0.000 2.582 3080 I HA 0.369 4.539 4.170 0.000 0.000 0.292 3080 I C -0.976 175.113 176.117 -0.047 0.000 1.066 3080 I CA -0.640 60.638 61.300 -0.036 0.000 1.053 3080 I CB 2.026 40.010 38.000 -0.027 0.000 1.241 3080 I HN 0.318 nan 8.210 nan 0.000 0.421 3081 Q N 4.745 124.532 119.800 -0.022 0.000 2.347 3081 Q HA 0.786 5.127 4.340 0.000 0.000 0.271 3081 Q C -1.497 174.510 176.000 0.012 0.000 1.064 3081 Q CA -0.739 55.056 55.803 -0.012 0.000 0.800 3081 Q CB 3.722 32.452 28.738 -0.013 0.000 1.304 3081 Q HN 0.425 nan 8.270 nan 0.000 0.438 3082 V N 1.275 121.207 119.914 0.031 0.000 3.077 3082 V HA 0.389 4.509 4.120 0.000 0.000 0.299 3082 V C -1.759 174.378 176.094 0.071 0.000 1.276 3082 V CA -0.416 61.910 62.300 0.043 0.000 0.993 3082 V CB 2.513 34.360 31.823 0.041 0.000 1.076 3082 V HN 0.809 nan 8.190 nan 0.000 0.434 3083 E N 3.157 123.398 120.200 0.068 0.000 2.227 3083 E HA 0.861 5.211 4.350 0.000 0.000 0.268 3083 E C -0.672 175.976 176.600 0.079 0.000 0.907 3083 E CA -0.612 55.850 56.400 0.103 0.000 0.786 3083 E CB 2.393 32.139 29.700 0.078 0.000 1.191 3083 E HN 1.057 nan 8.360 nan 0.000 0.411 3084 A N 1.078 123.968 122.820 0.117 0.000 2.609 3084 A HA 0.504 4.824 4.320 0.000 0.000 0.291 3084 A C -0.878 176.718 177.584 0.019 0.000 1.096 3084 A CA -0.754 51.269 52.037 -0.023 0.000 0.684 3084 A CB 1.707 20.583 19.000 -0.207 0.000 1.282 3084 A HN 0.422 nan 8.150 nan 0.000 0.412 3085 T N 2.099 116.615 114.554 -0.062 0.000 2.776 3085 T HA 0.455 4.805 4.350 0.000 0.000 0.292 3085 T C -0.338 174.323 174.700 -0.064 0.000 0.921 3085 T CA 0.678 62.779 62.100 0.002 0.000 1.038 3085 T CB -1.045 67.812 68.868 -0.018 0.000 0.910 3085 T HN 0.312 nan 8.240 nan 0.000 0.536 3086 F N 3.326 123.264 119.950 -0.021 0.000 2.368 3086 F HA 0.294 4.821 4.527 0.000 0.000 0.308 3086 F C -1.007 174.782 175.800 -0.019 0.000 1.198 3086 F CA -2.326 55.661 58.000 -0.022 0.000 1.130 3086 F CB 0.262 39.251 39.000 -0.018 0.000 1.300 3086 F HN 0.342 nan 8.300 nan 0.000 0.537 3087 P HA -0.144 nan 4.420 nan 0.000 0.219 3087 P C 0.037 177.387 177.300 0.082 0.000 1.146 3087 P CA 1.392 64.545 63.100 0.088 0.000 0.808 3087 P CB -0.008 31.736 31.700 0.073 0.000 0.779 3088 D N -1.441 119.025 120.400 0.109 0.000 2.615 3088 D HA 0.296 4.936 4.640 0.000 0.000 0.236 3088 D C 0.845 177.184 176.300 0.065 0.000 1.233 3088 D CA -0.285 53.752 54.000 0.062 0.000 0.829 3088 D CB -0.446 40.370 40.800 0.028 0.000 1.024 3088 D HN 0.111 nan 8.370 nan 0.000 0.490 3089 G N 0.061 108.918 108.800 0.094 0.000 2.685 3089 G HA2 -0.166 3.794 3.960 0.000 0.000 0.387 3089 G HA3 -0.166 3.794 3.960 0.000 0.000 0.387 3089 G C -0.494 174.495 174.900 0.148 0.000 1.324 3089 G CA -0.524 44.628 45.100 0.087 0.000 0.878 3089 G HN 0.241 nan 8.290 nan 0.000 0.527 3090 S N 1.381 117.148 115.700 0.112 0.000 2.533 3090 S HA 0.540 5.010 4.470 0.000 0.000 0.282 3090 S C 0.239 174.908 174.600 0.115 0.000 1.304 3090 S CA -0.049 58.237 58.200 0.144 0.000 1.063 3090 S CB 0.952 64.201 63.200 0.082 0.000 0.881 3090 S HN 0.638 nan 8.310 nan 0.000 0.493 3091 K N 1.627 122.134 120.400 0.177 0.000 2.477 3091 K HA 0.438 4.758 4.320 0.000 0.000 0.255 3091 K C -1.132 175.514 176.600 0.077 0.000 0.952 3091 K CA -0.878 55.399 56.287 -0.016 0.000 0.826 3091 K CB 2.043 34.275 32.500 -0.447 0.000 1.331 3091 K HN 0.445 nan 8.250 nan 0.000 0.437 3092 L N 1.514 122.740 121.223 0.006 0.000 2.289 3092 L HA 0.420 4.760 4.340 0.000 0.000 0.285 3092 L C -1.071 175.811 176.870 0.020 0.000 1.049 3092 L CA -0.392 54.469 54.840 0.034 0.000 0.804 3092 L CB 1.409 43.475 42.059 0.012 0.000 1.195 3092 L HN 0.312 nan 8.230 nan 0.000 0.428 3093 V N 4.198 124.150 119.914 0.064 0.000 2.409 3093 V HA 0.507 4.627 4.120 0.000 0.000 0.291 3093 V C -0.131 175.968 176.094 0.008 0.000 1.020 3093 V CA -0.442 61.891 62.300 0.054 0.000 0.848 3093 V CB 1.597 33.502 31.823 0.138 0.000 0.990 3093 V HN 0.874 nan 8.190 nan 0.000 0.430 3094 T N 4.509 119.038 114.554 -0.042 0.000 2.770 3094 T HA 0.544 4.894 4.350 0.000 0.000 0.283 3094 T C -0.336 174.237 174.700 -0.211 0.000 0.988 3094 T CA -0.403 61.609 62.100 -0.146 0.000 0.957 3094 T CB 1.547 70.297 68.868 -0.197 0.000 0.930 3094 T HN 0.321 nan 8.240 nan 0.000 0.443 3095 V N 5.246 125.035 119.914 -0.207 0.000 2.334 3095 V HA 0.295 4.415 4.120 0.000 0.000 0.281 3095 V C 0.018 175.980 176.094 -0.219 0.000 1.016 3095 V CA -0.952 61.259 62.300 -0.147 0.000 0.832 3095 V CB 0.538 32.332 31.823 -0.048 0.000 0.999 3095 V HN 0.839 nan 8.190 nan 0.000 0.439 3096 H N 4.897 123.967 119.070 0.001 0.000 2.548 3096 H HA 0.266 4.822 4.556 0.000 0.000 0.331 3096 H C 0.497 175.816 175.328 -0.015 0.000 1.093 3096 H CA -0.283 55.764 56.048 -0.002 0.000 1.367 3096 H CB 0.802 30.564 29.762 -0.000 0.000 1.455 3096 H HN 0.666 nan 8.280 nan 0.000 0.519 3097 N N 2.624 121.385 118.700 0.101 0.000 2.678 3097 N HA -0.148 4.592 4.740 0.000 0.000 0.268 3097 N C -1.673 173.836 175.510 -0.003 0.000 1.010 3097 N CA 0.231 53.307 53.050 0.044 0.000 0.784 3097 N CB -0.525 37.987 38.487 0.042 0.000 0.905 3097 N HN 0.587 nan 8.380 nan 0.000 0.552 3098 P HA -0.100 nan 4.420 nan 0.000 0.220 3098 P C 0.619 177.873 177.300 -0.075 0.000 1.148 3098 P CA 1.105 64.168 63.100 -0.062 0.000 0.803 3098 P CB 0.432 32.102 31.700 -0.051 0.000 0.782 3099 I N 1.036 121.581 120.570 -0.042 0.000 2.355 3099 I HA 0.312 4.482 4.170 0.000 0.000 0.288 3099 I C 0.572 176.676 176.117 -0.022 0.000 0.999 3099 I CA -1.064 60.214 61.300 -0.036 0.000 1.163 3099 I CB 1.199 39.188 38.000 -0.019 0.000 1.316 3099 I HN -0.190 nan 8.210 nan 0.000 0.454 3100 I N 0.000 120.555 120.570 -0.025 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 -0.010 0.000 1.566 3100 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 3100 I HN 0.000 nan 8.210 nan 0.000 0.494