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 1ejs_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 -0.024 0.000 0.988 3001 M CB 0.000 32.582 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 -0.132 4.218 4.350 0.000 0.000 0.218 3002 E C -0.963 175.627 176.600 -0.016 0.000 1.253 3002 E CA 0.468 56.859 56.400 -0.015 0.000 0.705 3002 E CB -1.640 28.053 29.700 -0.013 0.000 1.172 3002 E HN 0.483 nan 8.360 nan 0.000 0.369 3003 L N 0.986 122.198 121.223 -0.018 0.000 2.462 3003 L HA 0.150 4.490 4.340 0.000 0.000 0.272 3003 L C 1.398 178.259 176.870 -0.014 0.000 1.166 3003 L CA 0.270 55.098 54.840 -0.020 0.000 0.880 3003 L CB 0.128 42.173 42.059 -0.023 0.000 1.142 3003 L HN 0.278 nan 8.230 nan 0.000 0.473 3004 T N 0.323 114.869 114.554 -0.013 0.000 2.816 3004 T HA 0.226 4.576 4.350 0.000 0.000 0.282 3004 T C -1.805 172.891 174.700 -0.007 0.000 0.993 3004 T CA -1.685 60.410 62.100 -0.009 0.000 0.994 3004 T CB 1.170 70.034 68.868 -0.007 0.000 1.025 3004 T HN 0.309 nan 8.240 nan 0.000 0.529 3005 P HA -0.153 nan 4.420 nan 0.000 0.215 3005 P C 1.844 179.144 177.300 -0.000 0.000 1.153 3005 P CA 1.179 64.278 63.100 -0.001 0.000 0.853 3005 P CB -0.052 31.649 31.700 0.002 0.000 0.788 3006 R N 0.386 120.886 120.500 -0.000 0.000 2.096 3006 R HA -0.133 4.207 4.340 0.000 0.000 0.235 3006 R C 1.748 178.046 176.300 -0.004 0.000 1.127 3006 R CA 1.616 57.716 56.100 0.001 0.000 0.968 3006 R CB -1.229 29.073 30.300 0.003 0.000 0.861 3006 R HN 0.223 nan 8.270 nan 0.000 0.440 3007 E N 1.059 121.252 120.200 -0.012 0.000 2.072 3007 E HA -0.095 4.255 4.350 0.000 0.000 0.191 3007 E C 1.989 178.576 176.600 -0.022 0.000 0.985 3007 E CA 1.189 57.575 56.400 -0.023 0.000 0.801 3007 E CB 0.082 29.764 29.700 -0.031 0.000 0.750 3007 E HN 0.394 nan 8.360 nan 0.000 0.452 3008 K N 0.623 121.015 120.400 -0.014 0.000 2.097 3008 K HA -0.162 4.158 4.320 0.000 0.000 0.205 3008 K C 1.848 178.450 176.600 0.003 0.000 1.050 3008 K CA 1.297 57.579 56.287 -0.008 0.000 0.938 3008 K CB -0.056 32.441 32.500 -0.004 0.000 0.718 3008 K HN 0.017 nan 8.250 nan 0.000 0.442 3009 D N 1.016 121.420 120.400 0.006 0.000 2.117 3009 D HA -0.136 4.504 4.640 0.000 0.000 0.197 3009 D C 1.671 177.984 176.300 0.021 0.000 0.987 3009 D CA 1.188 55.196 54.000 0.013 0.000 0.829 3009 D CB 0.205 41.012 40.800 0.012 0.000 0.961 3009 D HN -0.078 nan 8.370 nan 0.000 0.460 3010 K N 0.093 120.502 120.400 0.014 0.000 2.209 3010 K HA -0.053 4.267 4.320 0.000 0.000 0.204 3010 K C 2.278 178.908 176.600 0.050 0.000 1.048 3010 K CA 0.239 56.541 56.287 0.025 0.000 0.940 3010 K CB -0.461 32.041 32.500 0.002 0.000 0.729 3010 K HN 0.330 nan 8.250 nan 0.000 0.451 3011 L N 0.694 121.935 121.223 0.029 0.000 2.191 3011 L HA -0.133 4.207 4.340 0.000 0.000 0.212 3011 L C 2.412 179.355 176.870 0.122 0.000 1.103 3011 L CA 0.592 55.467 54.840 0.058 0.000 0.769 3011 L CB -0.311 41.755 42.059 0.013 0.000 0.908 3011 L HN 0.137 nan 8.230 nan 0.000 0.438 3012 L N -0.648 120.620 121.223 0.076 0.000 2.056 3012 L HA -0.221 4.119 4.340 0.000 0.000 0.207 3012 L C 2.447 179.360 176.870 0.070 0.000 1.078 3012 L CA 0.982 55.861 54.840 0.065 0.000 0.749 3012 L CB -0.004 42.078 42.059 0.038 0.000 0.901 3012 L HN 0.212 nan 8.230 nan 0.000 0.433 3013 L N -0.669 120.600 121.223 0.076 0.000 2.056 3013 L HA -0.215 4.125 4.340 0.000 0.000 0.207 3013 L C 2.231 179.157 176.870 0.094 0.000 1.078 3013 L CA 1.813 56.691 54.840 0.064 0.000 0.749 3013 L CB -0.878 41.215 42.059 0.057 0.000 0.901 3013 L HN 0.316 nan 8.230 nan 0.000 0.433 3014 F N 0.171 120.113 119.950 -0.014 0.000 2.095 3014 F HA -0.257 4.270 4.527 0.000 0.000 0.298 3014 F C 2.243 178.038 175.800 -0.010 0.000 1.104 3014 F CA 2.357 60.349 58.000 -0.013 0.000 1.232 3014 F CB -0.753 38.237 39.000 -0.016 0.000 0.987 3014 F HN 0.111 nan 8.300 nan 0.000 0.475 3015 T N 0.599 115.207 114.554 0.089 0.000 2.746 3015 T HA -0.133 4.217 4.350 0.000 0.000 0.267 3015 T C 2.215 176.861 174.700 -0.091 0.000 1.039 3015 T CA 1.277 63.359 62.100 -0.030 0.000 1.142 3015 T CB -0.861 68.049 68.868 0.071 0.000 0.866 3015 T HN 0.382 nan 8.240 nan 0.000 0.444 3016 A N 1.420 124.211 122.820 -0.049 0.000 1.972 3016 A HA 0.170 4.490 4.320 0.000 0.000 0.219 3016 A C 2.605 180.132 177.584 -0.095 0.000 1.169 3016 A CA 1.719 53.722 52.037 -0.057 0.000 0.635 3016 A CB -0.955 18.023 19.000 -0.036 0.000 0.810 3016 A HN 0.516 nan 8.150 nan 0.000 0.446 3017 A N -0.440 122.301 122.820 -0.132 0.000 1.968 3017 A HA 0.080 4.400 4.320 0.000 0.000 0.217 3017 A C 2.109 179.571 177.584 -0.203 0.000 1.169 3017 A CA 1.172 53.117 52.037 -0.154 0.000 0.638 3017 A CB -0.474 18.435 19.000 -0.151 0.000 0.812 3017 A HN 0.461 nan 8.150 nan 0.000 0.446 3018 L N -0.428 120.619 121.223 -0.294 0.000 2.046 3018 L HA -0.175 4.165 4.340 0.000 0.000 0.208 3018 L C 2.534 179.318 176.870 -0.144 0.000 1.077 3018 L CA 1.132 55.814 54.840 -0.263 0.000 0.747 3018 L CB -0.583 41.299 42.059 -0.295 0.000 0.896 3018 L HN 0.260 nan 8.230 nan 0.000 0.432 3019 V N 0.135 119.980 119.914 -0.114 0.000 2.255 3019 V HA -0.336 3.784 4.120 0.000 0.000 0.247 3019 V C 2.753 178.808 176.094 -0.066 0.000 1.051 3019 V CA 1.999 64.256 62.300 -0.073 0.000 1.018 3019 V CB -1.017 30.773 31.823 -0.056 0.000 0.641 3019 V HN 0.505 nan 8.190 nan 0.000 0.445 3020 A N -0.298 122.478 122.820 -0.073 0.000 1.902 3020 A HA -0.275 4.045 4.320 0.000 0.000 0.217 3020 A C 2.298 179.847 177.584 -0.059 0.000 1.181 3020 A CA 1.957 53.957 52.037 -0.062 0.000 0.623 3020 A CB -0.588 18.371 19.000 -0.068 0.000 0.818 3020 A HN 0.662 nan 8.150 nan 0.000 0.443 3021 E N -0.185 119.972 120.200 -0.073 0.000 2.070 3021 E HA -0.270 4.080 4.350 0.000 0.000 0.197 3021 E C 2.181 178.751 176.600 -0.049 0.000 1.004 3021 E CA 1.559 57.922 56.400 -0.063 0.000 0.805 3021 E CB -0.136 29.515 29.700 -0.082 0.000 0.744 3021 E HN 0.601 nan 8.360 nan 0.000 0.451 3022 R N -0.274 120.194 120.500 -0.052 0.000 2.115 3022 R HA -0.016 4.324 4.340 0.000 0.000 0.230 3022 R C 2.582 178.864 176.300 -0.030 0.000 1.111 3022 R CA 1.406 57.483 56.100 -0.038 0.000 0.976 3022 R CB -0.062 30.215 30.300 -0.039 0.000 0.870 3022 R HN 0.125 nan 8.270 nan 0.000 0.445 3023 R N 0.007 120.488 120.500 -0.032 0.000 2.090 3023 R HA -0.058 4.282 4.340 0.000 0.000 0.228 3023 R C 2.141 178.427 176.300 -0.023 0.000 1.110 3023 R CA 0.749 56.834 56.100 -0.025 0.000 0.973 3023 R CB -0.297 29.988 30.300 -0.025 0.000 0.869 3023 R HN 0.097 nan 8.270 nan 0.000 0.440 3024 L N 0.844 122.050 121.223 -0.028 0.000 2.046 3024 L HA -0.063 4.277 4.340 0.000 0.000 0.208 3024 L C 2.222 179.080 176.870 -0.021 0.000 1.077 3024 L CA 1.830 56.655 54.840 -0.026 0.000 0.747 3024 L CB -0.548 41.492 42.059 -0.032 0.000 0.896 3024 L HN 0.118 nan 8.230 nan 0.000 0.432 3025 A N -0.406 122.401 122.820 -0.022 0.000 1.940 3025 A HA -0.215 4.105 4.320 0.000 0.000 0.219 3025 A C 2.341 179.917 177.584 -0.014 0.000 1.176 3025 A CA 1.687 53.714 52.037 -0.017 0.000 0.631 3025 A CB -0.589 18.401 19.000 -0.018 0.000 0.814 3025 A HN 0.522 nan 8.150 nan 0.000 0.446 3026 R N -1.460 119.031 120.500 -0.014 0.000 2.280 3026 R HA 0.066 4.406 4.340 0.000 0.000 0.207 3026 R C 1.240 177.533 176.300 -0.010 0.000 1.043 3026 R CA 0.658 56.751 56.100 -0.011 0.000 1.006 3026 R CB -0.252 30.041 30.300 -0.012 0.000 0.885 3026 R HN 0.795 nan 8.270 nan 0.000 0.467 3027 G N 0.981 109.775 108.800 -0.011 0.000 2.130 3027 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 3027 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 3027 G C -0.032 174.863 174.900 -0.009 0.000 0.999 3027 G CA -0.381 44.713 45.100 -0.010 0.000 0.686 3027 G HN 0.127 nan 8.290 nan 0.000 0.515 3028 L N -0.053 121.164 121.223 -0.011 0.000 2.399 3028 L HA 0.461 4.801 4.340 0.000 0.000 0.266 3028 L C 0.906 177.770 176.870 -0.010 0.000 1.114 3028 L CA -0.670 54.165 54.840 -0.009 0.000 0.804 3028 L CB 0.941 42.994 42.059 -0.010 0.000 1.146 3028 L HN 0.009 nan 8.230 nan 0.000 0.451 3029 K N 3.301 123.698 120.400 -0.006 0.000 2.285 3029 K HA 0.366 4.686 4.320 0.000 0.000 0.286 3029 K C -0.666 175.932 176.600 -0.004 0.000 1.072 3029 K CA -0.326 55.958 56.287 -0.005 0.000 0.913 3029 K CB 0.686 33.186 32.500 -0.001 0.000 1.067 3029 K HN 0.400 nan 8.250 nan 0.000 0.479 3030 L N 3.308 124.526 121.223 -0.008 0.000 2.467 3030 L HA -0.003 4.337 4.340 0.000 0.000 0.270 3030 L C 0.891 177.764 176.870 0.005 0.000 1.205 3030 L CA -0.334 54.501 54.840 -0.010 0.000 0.828 3030 L CB -0.089 41.955 42.059 -0.024 0.000 1.101 3030 L HN 0.752 nan 8.230 nan 0.000 0.479 3031 N N 0.595 119.302 118.700 0.011 0.000 2.566 3031 N HA 0.001 4.741 4.740 0.000 0.000 0.299 3031 N C 0.647 176.195 175.510 0.064 0.000 1.277 3031 N CA -0.411 52.666 53.050 0.046 0.000 0.965 3031 N CB 0.050 38.568 38.487 0.051 0.000 1.142 3031 N HN 0.553 nan 8.380 nan 0.000 0.596 3032 Y N 0.542 120.837 120.300 -0.009 0.000 2.049 3032 Y HA -0.015 4.535 4.550 0.000 0.000 0.277 3032 Y C -0.887 175.009 175.900 -0.007 0.000 1.143 3032 Y CA 2.407 60.503 58.100 -0.007 0.000 1.115 3032 Y CB -1.441 37.016 38.460 -0.005 0.000 0.975 3032 Y HN 0.490 nan 8.280 nan 0.000 0.487 3033 P HA -0.185 nan 4.420 nan 0.000 0.216 3033 P C 0.911 178.092 177.300 -0.198 0.000 1.150 3033 P CA 2.262 65.201 63.100 -0.268 0.000 0.837 3033 P CB -0.090 31.575 31.700 -0.059 0.000 0.786 3034 E N 0.085 120.216 120.200 -0.114 0.000 2.077 3034 E HA -0.107 4.243 4.350 0.000 0.000 0.193 3034 E C 2.335 178.872 176.600 -0.105 0.000 0.989 3034 E CA 1.396 57.743 56.400 -0.089 0.000 0.800 3034 E CB -0.418 29.250 29.700 -0.053 0.000 0.746 3034 E HN 0.236 nan 8.360 nan 0.000 0.452 3035 S N 0.454 116.084 115.700 -0.118 0.000 2.356 3035 S HA -0.131 4.339 4.470 0.000 0.000 0.223 3035 S C 2.239 176.758 174.600 -0.135 0.000 1.032 3035 S CA 0.968 59.103 58.200 -0.108 0.000 1.005 3035 S CB -0.200 62.951 63.200 -0.082 0.000 0.867 3035 S HN 0.053 nan 8.310 nan 0.000 0.449 3036 V N 2.069 121.848 119.914 -0.226 0.000 2.343 3036 V HA -0.212 3.908 4.120 0.000 0.000 0.247 3036 V C 2.640 178.659 176.094 -0.126 0.000 1.051 3036 V CA 1.735 63.908 62.300 -0.211 0.000 1.036 3036 V CB -1.225 30.381 31.823 -0.361 0.000 0.654 3036 V HN 0.541 nan 8.190 nan 0.000 0.451 3037 A N -0.357 122.389 122.820 -0.124 0.000 1.877 3037 A HA -0.187 4.133 4.320 0.000 0.000 0.216 3037 A C 2.171 179.727 177.584 -0.048 0.000 1.186 3037 A CA 2.041 54.033 52.037 -0.075 0.000 0.620 3037 A CB -0.600 18.352 19.000 -0.079 0.000 0.822 3037 A HN 0.434 nan 8.150 nan 0.000 0.443 3038 L N 0.054 121.243 121.223 -0.057 0.000 2.012 3038 L HA -0.148 4.192 4.340 0.000 0.000 0.210 3038 L C 2.325 179.202 176.870 0.012 0.000 1.073 3038 L CA 1.887 56.707 54.840 -0.034 0.000 0.748 3038 L CB -0.348 41.679 42.059 -0.052 0.000 0.891 3038 L HN 0.461 nan 8.230 nan 0.000 0.431 3039 I N -1.575 118.989 120.570 -0.009 0.000 2.226 3039 I HA -0.281 3.889 4.170 0.000 0.000 0.245 3039 I C 2.407 178.592 176.117 0.113 0.000 1.100 3039 I CA 1.209 62.527 61.300 0.029 0.000 1.374 3039 I CB -0.464 37.522 38.000 -0.023 0.000 1.057 3039 I HN 0.196 nan 8.210 nan 0.000 0.413 3040 S N 0.876 116.609 115.700 0.055 0.000 2.359 3040 S HA -0.201 4.269 4.470 0.000 0.000 0.224 3040 S C 2.295 176.943 174.600 0.081 0.000 1.035 3040 S CA 1.498 59.733 58.200 0.058 0.000 1.018 3040 S CB -0.407 62.804 63.200 0.019 0.000 0.876 3040 S HN 0.553 nan 8.310 nan 0.000 0.448 3041 A N 0.964 123.832 122.820 0.081 0.000 1.902 3041 A HA -0.102 4.218 4.320 0.000 0.000 0.217 3041 A C 1.901 179.550 177.584 0.109 0.000 1.181 3041 A CA 1.586 53.679 52.037 0.093 0.000 0.623 3041 A CB -0.919 18.120 19.000 0.065 0.000 0.818 3041 A HN 0.519 nan 8.150 nan 0.000 0.443 3042 F N 0.789 120.739 119.950 -0.001 0.000 2.095 3042 F HA -0.215 4.312 4.527 0.000 0.000 0.298 3042 F C 1.912 177.713 175.800 0.001 0.000 1.104 3042 F CA 2.014 60.015 58.000 0.002 0.000 1.232 3042 F CB -0.295 38.705 39.000 -0.001 0.000 0.987 3042 F HN 0.194 nan 8.300 nan 0.000 0.475 3043 I N -0.030 120.557 120.570 0.028 0.000 2.226 3043 I HA -0.359 3.811 4.170 0.000 0.000 0.245 3043 I C 2.526 178.546 176.117 -0.162 0.000 1.100 3043 I CA 1.542 62.794 61.300 -0.078 0.000 1.374 3043 I CB -0.491 37.561 38.000 0.086 0.000 1.057 3043 I HN 0.234 nan 8.210 nan 0.000 0.413 3044 M N -0.131 119.411 119.600 -0.097 0.000 2.108 3044 M HA -0.205 4.275 4.480 0.000 0.000 0.261 3044 M C 2.201 178.384 176.300 -0.196 0.000 1.066 3044 M CA 1.597 56.819 55.300 -0.129 0.000 1.107 3044 M CB -0.441 32.133 32.600 -0.042 0.000 1.356 3044 M HN 0.173 nan 8.290 nan 0.000 0.406 3045 E N 0.043 120.137 120.200 -0.177 0.000 2.106 3045 E HA -0.073 4.277 4.350 0.000 0.000 0.192 3045 E C 2.127 178.564 176.600 -0.272 0.000 0.984 3045 E CA 1.342 57.630 56.400 -0.187 0.000 0.806 3045 E CB -0.626 28.997 29.700 -0.130 0.000 0.750 3045 E HN 0.586 nan 8.360 nan 0.000 0.458 3046 G N 1.386 109.956 108.800 -0.383 0.000 2.440 3046 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 3046 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 3046 G C 1.748 176.457 174.900 -0.318 0.000 1.154 3046 G CA 1.316 46.200 45.100 -0.361 0.000 0.767 3046 G HN 0.398 nan 8.290 nan 0.000 0.552 3047 A N 0.633 123.164 122.820 -0.483 0.000 1.930 3047 A HA 0.016 4.336 4.320 0.000 0.000 0.217 3047 A C 2.335 179.610 177.584 -0.515 0.000 1.175 3047 A CA 2.055 53.557 52.037 -0.892 0.000 0.627 3047 A CB -0.364 17.794 19.000 -1.405 0.000 0.815 3047 A HN 0.310 nan 8.150 nan 0.000 0.443 3048 R N 0.501 120.797 120.500 -0.340 0.000 2.115 3048 R HA -0.098 4.243 4.340 0.000 0.000 0.230 3048 R C 0.979 177.185 176.300 -0.156 0.000 1.111 3048 R CA 1.831 57.803 56.100 -0.214 0.000 0.976 3048 R CB -0.608 29.593 30.300 -0.164 0.000 0.870 3048 R HN 0.443 nan 8.270 nan 0.000 0.445 3049 D N -1.103 119.203 120.400 -0.157 0.000 2.269 3049 D HA 0.071 4.711 4.640 0.000 0.000 0.208 3049 D C 0.911 177.169 176.300 -0.071 0.000 0.963 3049 D CA 1.481 55.420 54.000 -0.102 0.000 0.864 3049 D CB 0.110 40.849 40.800 -0.103 0.000 0.936 3049 D HN 0.482 nan 8.370 nan 0.000 0.505 3050 G N 0.470 109.220 108.800 -0.084 0.000 2.144 3050 G HA2 -0.244 3.717 3.960 0.000 0.000 0.218 3050 G HA3 -0.244 3.717 3.960 0.000 0.000 0.218 3050 G C 0.292 175.228 174.900 0.060 0.000 0.988 3050 G CA -0.284 44.813 45.100 -0.004 0.000 0.659 3050 G HN 0.232 nan 8.290 nan 0.000 0.522 3051 K N 1.049 121.475 120.400 0.042 0.000 2.276 3051 K HA 0.439 4.760 4.320 0.000 0.000 0.259 3051 K C 1.253 177.996 176.600 0.238 0.000 1.001 3051 K CA 0.487 56.831 56.287 0.095 0.000 0.927 3051 K CB 0.754 33.283 32.500 0.048 0.000 0.969 3051 K HN 0.552 nan 8.250 nan 0.000 0.490 3052 S N -0.257 115.542 115.700 0.164 0.000 2.632 3052 S HA 0.075 4.545 4.470 0.000 0.000 0.267 3052 S C 1.405 176.069 174.600 0.106 0.000 1.276 3052 S CA -0.930 57.341 58.200 0.117 0.000 0.998 3052 S CB 1.189 64.413 63.200 0.040 0.000 0.953 3052 S HN 0.321 nan 8.310 nan 0.000 0.547 3053 V N 1.695 121.544 119.914 -0.108 0.000 2.343 3053 V HA -0.155 3.965 4.120 0.000 0.000 0.247 3053 V C 2.932 179.022 176.094 -0.006 0.000 1.051 3053 V CA 2.342 64.562 62.300 -0.132 0.000 1.036 3053 V CB -1.719 29.929 31.823 -0.292 0.000 0.654 3053 V HN 1.013 nan 8.190 nan 0.000 0.451 3054 A N -0.390 122.426 122.820 -0.006 0.000 1.902 3054 A HA -0.206 4.114 4.320 0.000 0.000 0.217 3054 A C 2.487 180.106 177.584 0.058 0.000 1.181 3054 A CA 2.264 54.316 52.037 0.024 0.000 0.623 3054 A CB -0.707 18.302 19.000 0.015 0.000 0.818 3054 A HN 0.522 nan 8.150 nan 0.000 0.443 3055 S N 0.054 115.796 115.700 0.070 0.000 2.356 3055 S HA -0.114 4.356 4.470 0.000 0.000 0.223 3055 S C 1.825 176.499 174.600 0.123 0.000 1.032 3055 S CA 1.554 59.809 58.200 0.092 0.000 1.005 3055 S CB -0.503 62.750 63.200 0.088 0.000 0.867 3055 S HN 0.502 nan 8.310 nan 0.000 0.449 3056 L N 0.790 122.093 121.223 0.134 0.000 2.141 3056 L HA -0.059 4.281 4.340 0.000 0.000 0.209 3056 L C 2.460 179.421 176.870 0.150 0.000 1.094 3056 L CA 0.990 55.928 54.840 0.162 0.000 0.763 3056 L CB -0.535 41.628 42.059 0.173 0.000 0.908 3056 L HN 0.337 nan 8.230 nan 0.000 0.437 3057 M N -0.672 118.992 119.600 0.107 0.000 2.267 3057 M HA -0.220 4.260 4.480 0.000 0.000 0.263 3057 M C 2.092 178.440 176.300 0.080 0.000 1.063 3057 M CA 1.503 56.850 55.300 0.079 0.000 1.090 3057 M CB -0.149 32.490 32.600 0.066 0.000 1.392 3057 M HN 0.178 nan 8.290 nan 0.000 0.422 3058 E N 0.608 120.870 120.200 0.104 0.000 2.079 3058 E HA -0.071 4.279 4.350 0.000 0.000 0.191 3058 E C 1.590 178.282 176.600 0.153 0.000 0.961 3058 E CA 1.110 57.577 56.400 0.112 0.000 0.823 3058 E CB -0.028 29.754 29.700 0.136 0.000 0.789 3058 E HN 0.388 nan 8.360 nan 0.000 0.459 3059 E N -0.147 120.187 120.200 0.224 0.000 2.130 3059 E HA -0.157 4.193 4.350 0.000 0.000 0.196 3059 E C 1.836 178.566 176.600 0.217 0.000 0.998 3059 E CA 1.006 57.590 56.400 0.308 0.000 0.806 3059 E CB -0.350 29.589 29.700 0.398 0.000 0.738 3059 E HN 0.443 nan 8.360 nan 0.000 0.459 3060 G N 0.645 109.568 108.800 0.205 0.000 2.535 3060 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 3060 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 3060 G C 1.295 176.138 174.900 -0.094 0.000 1.122 3060 G CA 0.099 45.253 45.100 0.090 0.000 0.769 3060 G HN 0.142 nan 8.290 nan 0.000 0.549 3061 R N -0.373 120.012 120.500 -0.192 0.000 2.317 3061 R HA 0.157 4.497 4.340 0.000 0.000 0.208 3061 R C 0.399 176.369 176.300 -0.550 0.000 0.914 3061 R CA 0.093 55.979 56.100 -0.356 0.000 1.060 3061 R CB 0.192 30.244 30.300 -0.414 0.000 1.015 3061 R HN 0.349 nan 8.270 nan 0.000 0.498 3062 H N -0.654 118.361 119.070 -0.091 0.000 2.567 3062 H HA 0.175 4.731 4.556 0.000 0.000 0.267 3062 H C 1.264 176.471 175.328 -0.201 0.000 1.148 3062 H CA -0.112 55.870 56.048 -0.110 0.000 1.031 3062 H CB 0.858 30.579 29.762 -0.067 0.000 1.691 3062 H HN -0.072 nan 8.280 nan 0.000 0.588 3063 V N 0.187 119.969 119.914 -0.221 0.000 2.426 3063 V HA 0.039 4.159 4.120 0.000 0.000 0.242 3063 V C 0.977 176.969 176.094 -0.170 0.000 1.036 3063 V CA 1.084 63.190 62.300 -0.324 0.000 1.044 3063 V CB 0.351 31.895 31.823 -0.465 0.000 0.688 3063 V HN 0.117 nan 8.190 nan 0.000 0.462 3064 L N 0.089 121.239 121.223 -0.121 0.000 2.401 3064 L HA 0.557 4.897 4.340 0.000 0.000 0.266 3064 L C -0.147 176.694 176.870 -0.048 0.000 0.991 3064 L CA -0.326 54.469 54.840 -0.075 0.000 0.818 3064 L CB 2.401 44.419 42.059 -0.069 0.000 1.321 3064 L HN 0.219 nan 8.230 nan 0.000 0.413 3065 T N -2.526 112.011 114.554 -0.028 0.000 2.948 3065 T HA 0.354 4.704 4.350 0.000 0.000 0.285 3065 T C 0.812 175.506 174.700 -0.011 0.000 1.019 3065 T CA -0.758 61.335 62.100 -0.013 0.000 1.013 3065 T CB 1.912 70.780 68.868 -0.001 0.000 1.117 3065 T HN 0.635 nan 8.240 nan 0.000 0.533 3066 R N 0.592 121.090 120.500 -0.004 0.000 2.159 3066 R HA -0.123 4.217 4.340 0.000 0.000 0.237 3066 R C 2.151 178.451 176.300 -0.001 0.000 1.131 3066 R CA 1.903 58.002 56.100 -0.001 0.000 0.982 3066 R CB -0.198 30.104 30.300 0.003 0.000 0.868 3066 R HN 0.891 nan 8.270 nan 0.000 0.453 3067 E N -0.272 119.927 120.200 -0.002 0.000 2.482 3067 E HA -0.172 4.178 4.350 0.000 0.000 0.196 3067 E C 0.822 177.419 176.600 -0.005 0.000 1.047 3067 E CA 0.677 57.076 56.400 -0.002 0.000 0.869 3067 E CB 0.148 29.847 29.700 -0.002 0.000 0.836 3067 E HN 0.534 nan 8.360 nan 0.000 0.520 3068 Q N 1.046 120.841 119.800 -0.009 0.000 2.282 3068 Q HA 0.153 4.493 4.340 0.000 0.000 0.206 3068 Q C 0.474 176.468 176.000 -0.011 0.000 0.878 3068 Q CA 0.061 55.857 55.803 -0.012 0.000 0.944 3068 Q CB 1.396 30.122 28.738 -0.020 0.000 1.100 3068 Q HN 0.250 nan 8.270 nan 0.000 0.509 3069 V N -3.486 116.425 119.914 -0.005 0.000 3.040 3069 V HA 0.515 4.635 4.120 0.000 0.000 0.312 3069 V C -0.203 175.896 176.094 0.008 0.000 1.115 3069 V CA -1.371 60.930 62.300 0.001 0.000 0.998 3069 V CB 1.798 33.624 31.823 0.004 0.000 1.042 3069 V HN 0.022 nan 8.190 nan 0.000 0.433 3070 M N 1.718 121.327 119.600 0.015 0.000 2.240 3070 M HA 0.249 4.729 4.480 0.000 0.000 0.317 3070 M C 0.519 176.830 176.300 0.018 0.000 1.087 3070 M CA 0.349 55.659 55.300 0.016 0.000 1.176 3070 M CB 0.155 32.769 32.600 0.022 0.000 1.439 3070 M HN 0.960 nan 8.290 nan 0.000 0.452 3071 E N 0.326 120.534 120.200 0.013 0.000 2.442 3071 E HA 0.130 4.480 4.350 0.000 0.000 0.262 3071 E C 0.989 177.597 176.600 0.012 0.000 1.004 3071 E CA 0.974 57.380 56.400 0.010 0.000 0.928 3071 E CB 0.295 29.998 29.700 0.006 0.000 0.937 3071 E HN 0.771 nan 8.360 nan 0.000 0.446 3072 G N 2.575 111.382 108.800 0.011 0.000 2.320 3072 G HA2 -0.355 3.605 3.960 0.000 0.000 0.242 3072 G HA3 -0.355 3.605 3.960 0.000 0.000 0.242 3072 G C 0.993 175.906 174.900 0.022 0.000 1.033 3072 G CA 0.271 45.376 45.100 0.009 0.000 0.620 3072 G HN 0.498 nan 8.290 nan 0.000 0.517 3073 V N 2.300 122.238 119.914 0.041 0.000 2.282 3073 V HA -0.157 3.963 4.120 0.000 0.000 0.249 3073 V C 0.790 176.932 176.094 0.079 0.000 1.057 3073 V CA 3.009 65.357 62.300 0.081 0.000 1.032 3073 V CB -1.212 30.660 31.823 0.082 0.000 0.645 3073 V HN 0.433 nan 8.190 nan 0.000 0.447 3074 P HA -0.139 nan 4.420 nan 0.000 0.216 3074 P C 1.408 178.733 177.300 0.041 0.000 1.150 3074 P CA 1.281 64.403 63.100 0.037 0.000 0.837 3074 P CB -0.010 31.702 31.700 0.020 0.000 0.786 3075 E N -1.564 118.655 120.200 0.032 0.000 2.274 3075 E HA -0.018 4.332 4.350 0.000 0.000 0.194 3075 E C 1.721 178.336 176.600 0.024 0.000 0.996 3075 E CA 0.897 57.311 56.400 0.023 0.000 0.840 3075 E CB -0.726 28.980 29.700 0.009 0.000 0.772 3075 E HN 0.293 nan 8.360 nan 0.000 0.491 3076 M N -0.265 119.357 119.600 0.036 0.000 2.595 3076 M HA 0.130 4.610 4.480 0.000 0.000 0.248 3076 M C -0.002 176.375 176.300 0.128 0.000 1.119 3076 M CA 0.644 55.953 55.300 0.016 0.000 1.079 3076 M CB 0.524 33.096 32.600 -0.047 0.000 1.472 3076 M HN -0.059 nan 8.290 nan 0.000 0.501 3077 I N 1.274 121.926 120.570 0.137 0.000 2.750 3077 I HA 0.172 4.342 4.170 0.000 0.000 0.279 3077 I C -1.693 174.470 176.117 0.076 0.000 1.206 3077 I CA -1.331 60.053 61.300 0.140 0.000 1.101 3077 I CB 0.844 38.916 38.000 0.121 0.000 1.431 3077 I HN -0.089 nan 8.210 nan 0.000 0.551 3078 P HA -0.077 nan 4.420 nan 0.000 0.223 3078 P C -0.446 176.895 177.300 0.067 0.000 1.151 3078 P CA 1.287 64.425 63.100 0.064 0.000 0.787 3078 P CB -0.039 31.699 31.700 0.063 0.000 0.788 3079 D N -2.338 118.086 120.400 0.040 0.000 2.742 3079 D HA 0.448 5.088 4.640 0.000 0.000 0.262 3079 D C -1.256 175.028 176.300 -0.026 0.000 1.240 3079 D CA -0.744 53.244 54.000 -0.020 0.000 0.752 3079 D CB 0.239 40.995 40.800 -0.074 0.000 1.290 3079 D HN -0.170 nan 8.370 nan 0.000 0.420 3080 I N 0.082 120.616 120.570 -0.061 0.000 2.545 3080 I HA 0.378 4.548 4.170 0.000 0.000 0.292 3080 I C -0.918 175.170 176.117 -0.047 0.000 1.040 3080 I CA -0.648 60.630 61.300 -0.037 0.000 1.068 3080 I CB 2.034 40.017 38.000 -0.028 0.000 1.251 3080 I HN 0.302 nan 8.210 nan 0.000 0.424 3081 Q N 4.662 124.449 119.800 -0.023 0.000 2.356 3081 Q HA 0.773 5.113 4.340 0.000 0.000 0.270 3081 Q C -1.523 174.484 176.000 0.011 0.000 1.058 3081 Q CA -0.694 55.101 55.803 -0.013 0.000 0.802 3081 Q CB 3.675 32.404 28.738 -0.014 0.000 1.303 3081 Q HN 0.434 nan 8.270 nan 0.000 0.444 3082 V N 1.540 121.472 119.914 0.030 0.000 3.077 3082 V HA 0.388 4.508 4.120 0.000 0.000 0.299 3082 V C -1.757 174.380 176.094 0.072 0.000 1.276 3082 V CA -0.411 61.915 62.300 0.043 0.000 0.993 3082 V CB 2.473 34.320 31.823 0.041 0.000 1.076 3082 V HN 0.806 nan 8.190 nan 0.000 0.434 3083 E N 3.362 123.604 120.200 0.070 0.000 2.207 3083 E HA 0.864 5.214 4.350 0.000 0.000 0.270 3083 E C -0.613 176.039 176.600 0.087 0.000 0.927 3083 E CA -0.588 55.876 56.400 0.106 0.000 0.799 3083 E CB 2.379 32.126 29.700 0.078 0.000 1.172 3083 E HN 1.065 nan 8.360 nan 0.000 0.404 3084 A N 1.080 123.979 122.820 0.132 0.000 2.602 3084 A HA 0.505 4.825 4.320 0.000 0.000 0.290 3084 A C -0.879 176.728 177.584 0.038 0.000 1.114 3084 A CA -0.758 51.277 52.037 -0.003 0.000 0.683 3084 A CB 1.691 20.586 19.000 -0.174 0.000 1.281 3084 A HN 0.426 nan 8.150 nan 0.000 0.416 3085 T N 2.012 116.534 114.554 -0.053 0.000 2.738 3085 T HA 0.459 4.809 4.350 0.000 0.000 0.294 3085 T C -0.380 174.275 174.700 -0.074 0.000 0.914 3085 T CA 0.708 62.810 62.100 0.003 0.000 1.052 3085 T CB -1.015 67.841 68.868 -0.020 0.000 0.897 3085 T HN 0.309 nan 8.240 nan 0.000 0.522 3086 F N 3.430 123.368 119.950 -0.021 0.000 2.368 3086 F HA 0.301 4.828 4.527 0.000 0.000 0.308 3086 F C -1.026 174.763 175.800 -0.019 0.000 1.198 3086 F CA -2.325 55.662 58.000 -0.022 0.000 1.130 3086 F CB 0.334 39.323 39.000 -0.018 0.000 1.300 3086 F HN 0.349 nan 8.300 nan 0.000 0.537 3087 P HA -0.151 nan 4.420 nan 0.000 0.219 3087 P C 0.168 177.518 177.300 0.083 0.000 1.146 3087 P CA 1.410 64.561 63.100 0.084 0.000 0.808 3087 P CB -0.014 31.728 31.700 0.071 0.000 0.779 3088 D N -1.458 119.010 120.400 0.113 0.000 2.491 3088 D HA 0.274 4.914 4.640 0.000 0.000 0.228 3088 D C 0.889 177.230 176.300 0.069 0.000 1.183 3088 D CA -0.162 53.878 54.000 0.067 0.000 0.827 3088 D CB -0.424 40.396 40.800 0.034 0.000 0.989 3088 D HN 0.130 nan 8.370 nan 0.000 0.494 3089 G N -0.022 108.839 108.800 0.101 0.000 2.631 3089 G HA2 -0.155 3.805 3.960 0.000 0.000 0.504 3089 G HA3 -0.155 3.805 3.960 0.000 0.000 0.504 3089 G C -0.573 174.419 174.900 0.153 0.000 1.306 3089 G CA -0.517 44.638 45.100 0.091 0.000 0.897 3089 G HN 0.219 nan 8.290 nan 0.000 0.520 3090 S N 1.435 117.203 115.700 0.112 0.000 2.533 3090 S HA 0.537 5.007 4.470 0.000 0.000 0.282 3090 S C 0.250 174.915 174.600 0.109 0.000 1.304 3090 S CA -0.047 58.237 58.200 0.140 0.000 1.063 3090 S CB 0.925 64.173 63.200 0.079 0.000 0.881 3090 S HN 0.637 nan 8.310 nan 0.000 0.493 3091 K N 1.561 122.060 120.400 0.165 0.000 2.477 3091 K HA 0.462 4.782 4.320 0.000 0.000 0.255 3091 K C -1.142 175.494 176.600 0.060 0.000 0.952 3091 K CA -0.896 55.372 56.287 -0.031 0.000 0.826 3091 K CB 2.017 34.235 32.500 -0.471 0.000 1.331 3091 K HN 0.446 nan 8.250 nan 0.000 0.437 3092 L N 1.251 122.469 121.223 -0.008 0.000 2.282 3092 L HA 0.433 4.773 4.340 0.000 0.000 0.288 3092 L C -1.131 175.746 176.870 0.011 0.000 1.033 3092 L CA -0.462 54.395 54.840 0.027 0.000 0.807 3092 L CB 1.515 43.579 42.059 0.009 0.000 1.209 3092 L HN 0.306 nan 8.230 nan 0.000 0.423 3093 V N 4.206 124.156 119.914 0.059 0.000 2.384 3093 V HA 0.530 4.650 4.120 0.000 0.000 0.287 3093 V C -0.089 176.008 176.094 0.004 0.000 1.020 3093 V CA -0.397 61.934 62.300 0.051 0.000 0.850 3093 V CB 1.601 33.504 31.823 0.133 0.000 0.987 3093 V HN 0.878 nan 8.190 nan 0.000 0.436 3094 T N 4.502 119.029 114.554 -0.045 0.000 2.786 3094 T HA 0.521 4.871 4.350 0.000 0.000 0.283 3094 T C -0.370 174.198 174.700 -0.220 0.000 0.992 3094 T CA -0.394 61.615 62.100 -0.152 0.000 0.954 3094 T CB 1.511 70.260 68.868 -0.199 0.000 0.934 3094 T HN 0.314 nan 8.240 nan 0.000 0.440 3095 V N 5.312 125.101 119.914 -0.208 0.000 2.328 3095 V HA 0.289 4.409 4.120 0.000 0.000 0.278 3095 V C 0.079 176.042 176.094 -0.219 0.000 1.021 3095 V CA -0.939 61.272 62.300 -0.148 0.000 0.838 3095 V CB 0.471 32.265 31.823 -0.048 0.000 0.999 3095 V HN 0.836 nan 8.190 nan 0.000 0.447 3096 H N 4.876 123.947 119.070 0.000 0.000 2.582 3096 H HA 0.248 4.804 4.556 0.000 0.000 0.345 3096 H C 0.527 175.845 175.328 -0.016 0.000 1.104 3096 H CA -0.261 55.785 56.048 -0.003 0.000 1.390 3096 H CB 0.739 30.501 29.762 -0.001 0.000 1.461 3096 H HN 0.657 nan 8.280 nan 0.000 0.551 3097 N N 2.668 121.428 118.700 0.099 0.000 2.678 3097 N HA -0.148 4.592 4.740 0.000 0.000 0.268 3097 N C -1.660 173.848 175.510 -0.003 0.000 1.010 3097 N CA 0.221 53.297 53.050 0.043 0.000 0.784 3097 N CB -0.475 38.037 38.487 0.041 0.000 0.905 3097 N HN 0.589 nan 8.380 nan 0.000 0.552 3098 P HA -0.099 nan 4.420 nan 0.000 0.220 3098 P C 0.605 177.861 177.300 -0.074 0.000 1.148 3098 P CA 1.107 64.170 63.100 -0.061 0.000 0.803 3098 P CB 0.439 32.108 31.700 -0.051 0.000 0.782 3099 I N 0.876 121.422 120.570 -0.040 0.000 2.355 3099 I HA 0.301 4.471 4.170 0.000 0.000 0.288 3099 I C 0.502 176.607 176.117 -0.019 0.000 0.999 3099 I CA -1.095 60.185 61.300 -0.033 0.000 1.163 3099 I CB 1.212 39.201 38.000 -0.017 0.000 1.316 3099 I HN -0.199 nan 8.210 nan 0.000 0.454 3100 I N 0.000 120.557 120.570 -0.021 0.000 2.984 3100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 3100 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 3100 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 3100 I HN 0.000 nan 8.210 nan 0.000 0.494