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 1nlx_1_N DATA FIRST_RESID 3004 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 3004 A HA 0.000 nan 4.320 nan 0.000 0.244 3004 A C 0.000 177.586 177.584 0.003 0.000 1.274 3004 A CA 0.000 52.039 52.037 0.004 0.000 0.836 3004 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3005 T N -0.148 114.408 114.554 0.002 0.000 3.067 3005 T HA -0.016 4.332 4.350 -0.003 0.000 0.261 3005 T C 1.915 176.618 174.700 0.004 0.000 1.110 3005 T CA 1.875 63.976 62.100 0.001 0.000 1.113 3005 T CB -0.066 68.802 68.868 -0.000 0.000 0.917 3005 T HN 0.492 nan 8.240 nan 0.000 0.499 3006 T N 1.698 116.256 114.554 0.006 0.000 2.812 3006 T HA -0.058 4.290 4.350 -0.003 0.000 0.264 3006 T C 1.921 176.628 174.700 0.011 0.000 1.042 3006 T CA 0.918 63.023 62.100 0.009 0.000 1.140 3006 T CB -0.163 68.710 68.868 0.009 0.000 0.870 3006 T HN 0.218 nan 8.240 nan 0.000 0.445 3007 E N 1.459 121.665 120.200 0.011 0.000 2.085 3007 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 3007 E C 2.128 178.736 176.600 0.014 0.000 0.994 3007 E CA 1.323 57.731 56.400 0.014 0.000 0.801 3007 E CB -0.229 29.478 29.700 0.012 0.000 0.743 3007 E HN 0.614 nan 8.360 nan 0.000 0.453 3008 E N -0.280 119.925 120.200 0.009 0.000 2.051 3008 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 3008 E C 2.118 178.723 176.600 0.009 0.000 0.991 3008 E CA 1.258 57.661 56.400 0.006 0.000 0.799 3008 E CB -0.008 29.691 29.700 -0.002 0.000 0.748 3008 E HN 0.342 nan 8.360 nan 0.000 0.449 3009 Q N 0.393 120.199 119.800 0.010 0.000 2.030 3009 Q HA -0.236 4.102 4.340 -0.003 0.000 0.204 3009 Q C 2.267 178.282 176.000 0.025 0.000 0.986 3009 Q CA 1.744 57.555 55.803 0.014 0.000 0.843 3009 Q CB -0.210 28.536 28.738 0.013 0.000 0.904 3009 Q HN 0.115 nan 8.270 nan 0.000 0.420 3010 K N 0.855 121.272 120.400 0.027 0.000 2.074 3010 K HA -0.185 4.133 4.320 -0.003 0.000 0.209 3010 K C 2.040 178.668 176.600 0.047 0.000 1.048 3010 K CA 1.157 57.466 56.287 0.036 0.000 0.926 3010 K CB -0.137 32.382 32.500 0.031 0.000 0.713 3010 K HN 0.152 nan 8.250 nan 0.000 0.444 3011 L N 0.934 122.183 121.223 0.042 0.000 2.083 3011 L HA -0.203 4.136 4.340 -0.003 0.000 0.209 3011 L C 2.359 179.270 176.870 0.068 0.000 1.083 3011 L CA 0.647 55.520 54.840 0.054 0.000 0.752 3011 L CB -0.378 41.705 42.059 0.040 0.000 0.899 3011 L HN 0.265 nan 8.230 nan 0.000 0.433 3012 I N -0.317 120.283 120.570 0.050 0.000 2.226 3012 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 3012 I C 2.564 178.737 176.117 0.093 0.000 1.100 3012 I CA 1.267 62.599 61.300 0.054 0.000 1.374 3012 I CB -1.101 36.912 38.000 0.021 0.000 1.057 3012 I HN 0.320 nan 8.210 nan 0.000 0.413 3013 E N 1.163 121.413 120.200 0.083 0.000 2.058 3013 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 3013 E C 1.793 178.471 176.600 0.131 0.000 0.997 3013 E CA 1.263 57.721 56.400 0.098 0.000 0.801 3013 E CB -0.445 29.299 29.700 0.073 0.000 0.746 3013 E HN 0.491 nan 8.360 nan 0.000 0.450 3014 D N 0.609 121.082 120.400 0.122 0.000 2.104 3014 D HA -0.117 4.521 4.640 -0.003 0.000 0.194 3014 D C 2.222 178.648 176.300 0.210 0.000 0.994 3014 D CA 0.859 54.943 54.000 0.140 0.000 0.830 3014 D CB -0.423 40.444 40.800 0.112 0.000 0.959 3014 D HN -0.001 nan 8.370 nan 0.000 0.452 3015 V N 1.377 121.434 119.914 0.237 0.000 2.252 3015 V HA -0.307 3.811 4.120 -0.003 0.000 0.249 3015 V C 2.263 178.650 176.094 0.488 0.000 1.056 3015 V CA 2.055 64.579 62.300 0.374 0.000 1.022 3015 V CB -0.683 31.345 31.823 0.342 0.000 0.641 3015 V HN 0.163 nan 8.190 nan 0.000 0.445 3016 N N 0.169 119.104 118.700 0.391 0.000 2.104 3016 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 3016 N C 1.716 177.472 175.510 0.410 0.000 1.024 3016 N CA 1.694 55.018 53.050 0.458 0.000 0.853 3016 N CB -0.351 38.319 38.487 0.306 0.000 1.008 3016 N HN 0.448 nan 8.380 nan 0.000 0.424 3017 A N -0.393 122.597 122.820 0.284 0.000 1.883 3017 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 3017 A C 2.365 180.092 177.584 0.238 0.000 1.186 3017 A CA 2.067 54.230 52.037 0.210 0.000 0.624 3017 A CB -1.028 18.065 19.000 0.155 0.000 0.822 3017 A HN 0.377 nan 8.150 nan 0.000 0.444 3018 S N -0.962 114.922 115.700 0.307 0.000 2.368 3018 S HA -0.142 4.327 4.470 -0.003 0.000 0.225 3018 S C 1.670 176.544 174.600 0.457 0.000 1.030 3018 S CA 1.487 59.890 58.200 0.339 0.000 0.999 3018 S CB -0.538 62.877 63.200 0.359 0.000 0.844 3018 S HN 0.636 nan 8.310 nan 0.000 0.459 3019 F N 2.886 123.046 119.950 0.350 0.000 2.046 3019 F HA -0.086 4.439 4.527 -0.003 0.000 0.297 3019 F C 2.349 178.198 175.800 0.081 0.000 1.123 3019 F CA 1.500 59.526 58.000 0.045 0.000 1.199 3019 F CB -0.598 38.428 39.000 0.043 0.000 0.972 3019 F HN -0.042 nan 8.300 nan 0.000 0.474 3020 R N 0.729 121.186 120.500 -0.071 0.000 2.096 3020 R HA -0.060 4.278 4.340 -0.003 0.000 0.235 3020 R C 2.347 178.594 176.300 -0.088 0.000 1.127 3020 R CA 1.505 57.478 56.100 -0.212 0.000 0.968 3020 R CB -1.203 29.080 30.300 -0.029 0.000 0.861 3020 R HN 0.431 nan 8.270 nan 0.000 0.440 3021 A N -0.145 122.690 122.820 0.025 0.000 1.873 3021 A HA -0.036 4.282 4.320 -0.003 0.000 0.215 3021 A C 2.317 179.925 177.584 0.039 0.000 1.186 3021 A CA 1.696 53.755 52.037 0.037 0.000 0.616 3021 A CB -1.015 18.026 19.000 0.068 0.000 0.823 3021 A HN 0.403 nan 8.150 nan 0.000 0.442 3022 A N -0.568 122.299 122.820 0.079 0.000 1.908 3022 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 3022 A C 2.269 179.989 177.584 0.228 0.000 1.181 3022 A CA 1.882 53.968 52.037 0.082 0.000 0.627 3022 A CB -0.586 18.384 19.000 -0.051 0.000 0.818 3022 A HN 0.530 nan 8.150 nan 0.000 0.445 3023 M N -0.641 119.063 119.600 0.174 0.000 2.108 3023 M HA -0.229 4.249 4.480 -0.003 0.000 0.261 3023 M C 2.519 178.845 176.300 0.043 0.000 1.066 3023 M CA 1.549 56.892 55.300 0.073 0.000 1.107 3023 M CB -0.464 31.974 32.600 -0.270 0.000 1.356 3023 M HN 0.520 nan 8.290 nan 0.000 0.406 3024 A N -0.388 122.432 122.820 -0.001 0.000 1.978 3024 A HA -0.159 4.159 4.320 -0.003 0.000 0.220 3024 A C 2.069 179.648 177.584 -0.008 0.000 1.170 3024 A CA 2.173 54.205 52.037 -0.009 0.000 0.636 3024 A CB -1.150 17.843 19.000 -0.011 0.000 0.810 3024 A HN 0.476 nan 8.150 nan 0.000 0.448 3025 T N -0.873 113.683 114.554 0.003 0.000 2.897 3025 T HA -0.105 4.243 4.350 -0.003 0.000 0.271 3025 T C 1.792 176.465 174.700 -0.044 0.000 1.084 3025 T CA 1.827 63.916 62.100 -0.018 0.000 1.123 3025 T CB -0.333 68.522 68.868 -0.021 0.000 0.865 3025 T HN 0.514 nan 8.240 nan 0.000 0.496 3026 T N 0.818 115.339 114.554 -0.054 0.000 3.088 3026 T HA 0.317 4.665 4.350 -0.003 0.000 0.259 3026 T C 2.014 176.646 174.700 -0.113 0.000 1.122 3026 T CA 0.591 62.604 62.100 -0.145 0.000 1.095 3026 T CB -0.377 68.303 68.868 -0.314 0.000 0.930 3026 T HN 0.404 nan 8.240 nan 0.000 0.508 3027 A N 2.706 125.489 122.820 -0.061 0.000 1.941 3027 A HA -0.250 4.069 4.320 -0.003 0.000 0.220 3027 A C 1.705 179.262 177.584 -0.046 0.000 1.407 3027 A CA 2.529 54.541 52.037 -0.043 0.000 0.766 3027 A CB -1.067 17.915 19.000 -0.029 0.000 0.838 3027 A HN 0.631 nan 8.150 nan 0.000 0.482 3028 N N -0.756 117.919 118.700 -0.041 0.000 2.362 3028 N HA 0.282 5.021 4.740 -0.003 0.000 0.204 3028 N C -0.180 175.305 175.510 -0.043 0.000 1.166 3028 N CA 0.455 53.483 53.050 -0.036 0.000 0.831 3028 N CB 0.265 38.736 38.487 -0.028 0.000 1.008 3028 N HN 0.501 nan 8.380 nan 0.000 0.472 3029 V N -2.204 117.674 119.914 -0.060 0.000 2.617 3029 V HA 0.587 4.705 4.120 -0.003 0.000 0.298 3029 V C -2.439 173.618 176.094 -0.061 0.000 1.048 3029 V CA -2.756 59.506 62.300 -0.063 0.000 0.964 3029 V CB 1.291 33.065 31.823 -0.082 0.000 1.004 3029 V HN -0.137 nan 8.190 nan 0.000 0.466 3030 P HA 0.264 nan 4.420 nan 0.000 0.268 3030 P C -2.136 175.139 177.300 -0.041 0.000 1.205 3030 P CA -1.064 62.015 63.100 -0.034 0.000 0.771 3030 P CB 0.183 31.870 31.700 -0.022 0.000 0.858 3031 P HA -0.379 nan 4.420 nan 0.000 0.218 3031 P C 1.233 178.527 177.300 -0.011 0.000 1.132 3031 P CA 2.700 65.788 63.100 -0.020 0.000 0.968 3031 P CB -0.471 31.233 31.700 0.006 0.000 0.783 3032 A N -1.282 121.542 122.820 0.006 0.000 2.093 3032 A HA -0.251 4.067 4.320 -0.003 0.000 0.222 3032 A C 1.682 179.277 177.584 0.019 0.000 1.162 3032 A CA 2.420 54.470 52.037 0.022 0.000 0.655 3032 A CB -1.289 17.722 19.000 0.018 0.000 0.805 3032 A HN 0.200 nan 8.150 nan 0.000 0.461 3033 D N -1.197 119.195 120.400 -0.013 0.000 2.355 3033 D HA 0.060 4.698 4.640 -0.003 0.000 0.206 3033 D C 1.763 178.022 176.300 -0.069 0.000 1.010 3033 D CA 0.504 54.487 54.000 -0.028 0.000 0.875 3033 D CB -0.097 40.679 40.800 -0.039 0.000 0.966 3033 D HN 0.417 nan 8.370 nan 0.000 0.512 3034 K N 0.213 120.538 120.400 -0.124 0.000 1.990 3034 K HA -0.258 4.060 4.320 -0.003 0.000 0.225 3034 K C 2.020 178.450 176.600 -0.283 0.000 1.053 3034 K CA 1.526 57.624 56.287 -0.314 0.000 0.982 3034 K CB -0.507 31.702 32.500 -0.485 0.000 0.734 3034 K HN 0.109 nan 8.250 nan 0.000 0.448 3035 Y N 1.895 122.071 120.300 -0.208 0.000 2.069 3035 Y HA -0.358 4.190 4.550 -0.003 0.000 0.278 3035 Y C 2.421 178.353 175.900 0.053 0.000 1.175 3035 Y CA 2.162 60.284 58.100 0.036 0.000 1.134 3035 Y CB -0.411 38.128 38.460 0.131 0.000 0.965 3035 Y HN 0.070 nan 8.280 nan 0.000 0.498 3036 K N -0.930 119.436 120.400 -0.057 0.000 2.052 3036 K HA -0.256 4.063 4.320 -0.003 0.000 0.215 3036 K C 1.924 178.409 176.600 -0.192 0.000 1.053 3036 K CA 2.608 58.813 56.287 -0.137 0.000 0.934 3036 K CB -0.462 32.020 32.500 -0.030 0.000 0.717 3036 K HN 0.430 nan 8.250 nan 0.000 0.450 3037 T N 0.703 115.172 114.554 -0.143 0.000 2.674 3037 T HA -0.163 4.186 4.350 -0.003 0.000 0.265 3037 T C 1.456 176.065 174.700 -0.152 0.000 1.039 3037 T CA 1.514 63.534 62.100 -0.132 0.000 1.150 3037 T CB -0.500 68.300 68.868 -0.113 0.000 0.864 3037 T HN 0.372 nan 8.240 nan 0.000 0.427 3038 F N 2.239 122.027 119.950 -0.269 0.000 2.069 3038 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 3038 F C 2.479 178.132 175.800 -0.246 0.000 1.113 3038 F CA 1.588 59.453 58.000 -0.226 0.000 1.214 3038 F CB -0.380 38.533 39.000 -0.145 0.000 0.978 3038 F HN 0.066 nan 8.300 nan 0.000 0.474 3039 E N 0.573 120.408 120.200 -0.608 0.000 2.070 3039 E HA -0.280 4.068 4.350 -0.003 0.000 0.197 3039 E C 2.324 178.673 176.600 -0.418 0.000 1.004 3039 E CA 1.400 57.412 56.400 -0.646 0.000 0.805 3039 E CB -0.506 28.812 29.700 -0.636 0.000 0.744 3039 E HN 0.524 nan 8.360 nan 0.000 0.451 3040 A N 1.164 123.797 122.820 -0.312 0.000 1.877 3040 A HA -0.128 4.191 4.320 -0.003 0.000 0.216 3040 A C 2.410 179.868 177.584 -0.211 0.000 1.186 3040 A CA 2.246 54.157 52.037 -0.210 0.000 0.620 3040 A CB -0.733 18.174 19.000 -0.156 0.000 0.822 3040 A HN 0.359 nan 8.150 nan 0.000 0.443 3041 A N -1.490 121.189 122.820 -0.235 0.000 1.902 3041 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 3041 A C 2.049 179.528 177.584 -0.175 0.000 1.181 3041 A CA 1.688 53.617 52.037 -0.179 0.000 0.623 3041 A CB -0.685 18.226 19.000 -0.148 0.000 0.818 3041 A HN 0.620 nan 8.150 nan 0.000 0.443 3042 F N 1.386 121.009 119.950 -0.546 0.000 2.186 3042 F HA -0.082 4.443 4.527 -0.003 0.000 0.299 3042 F C 2.447 178.065 175.800 -0.303 0.000 1.090 3042 F CA 1.946 59.641 58.000 -0.509 0.000 1.307 3042 F CB -0.816 37.591 39.000 -0.988 0.000 1.019 3042 F HN 0.201 nan 8.300 nan 0.000 0.489 3043 T N 0.128 114.483 114.554 -0.333 0.000 2.759 3043 T HA -0.163 4.186 4.350 -0.003 0.000 0.269 3043 T C 2.207 176.740 174.700 -0.279 0.000 1.042 3043 T CA 1.546 63.459 62.100 -0.312 0.000 1.140 3043 T CB -0.604 68.158 68.868 -0.177 0.000 0.864 3043 T HN 0.096 nan 8.240 nan 0.000 0.455 3044 V N 2.270 122.057 119.914 -0.211 0.000 2.216 3044 V HA -0.195 3.923 4.120 -0.003 0.000 0.243 3044 V C 2.778 178.781 176.094 -0.152 0.000 1.044 3044 V CA 2.167 64.377 62.300 -0.149 0.000 0.995 3044 V CB -1.178 30.581 31.823 -0.106 0.000 0.633 3044 V HN 0.630 nan 8.190 nan 0.000 0.446 3045 S N -0.103 115.510 115.700 -0.145 0.000 2.400 3045 S HA -0.223 4.245 4.470 -0.003 0.000 0.232 3045 S C 2.002 176.516 174.600 -0.145 0.000 1.025 3045 S CA 1.714 59.856 58.200 -0.096 0.000 0.993 3045 S CB -0.671 62.520 63.200 -0.014 0.000 0.808 3045 S HN 0.488 nan 8.310 nan 0.000 0.478 3046 S N 2.331 117.816 115.700 -0.359 0.000 2.359 3046 S HA -0.086 4.382 4.470 -0.003 0.000 0.224 3046 S C 1.912 176.443 174.600 -0.116 0.000 1.035 3046 S CA 1.397 59.381 58.200 -0.359 0.000 1.018 3046 S CB -0.323 62.390 63.200 -0.812 0.000 0.876 3046 S HN 0.612 nan 8.310 nan 0.000 0.448 3047 K N 0.854 121.174 120.400 -0.133 0.000 2.074 3047 K HA -0.142 4.176 4.320 -0.003 0.000 0.209 3047 K C 2.420 179.013 176.600 -0.013 0.000 1.048 3047 K CA 1.177 57.431 56.287 -0.055 0.000 0.926 3047 K CB -0.200 32.258 32.500 -0.070 0.000 0.713 3047 K HN 0.218 nan 8.250 nan 0.000 0.444 3048 R N 1.450 121.938 120.500 -0.019 0.000 2.080 3048 R HA -0.158 4.181 4.340 -0.003 0.000 0.236 3048 R C 1.806 178.124 176.300 0.031 0.000 1.137 3048 R CA 2.073 58.176 56.100 0.005 0.000 0.943 3048 R CB -0.273 30.030 30.300 0.004 0.000 0.846 3048 R HN 0.307 nan 8.270 nan 0.000 0.431 3049 N N 0.178 118.908 118.700 0.050 0.000 2.061 3049 N HA -0.221 4.517 4.740 -0.003 0.000 0.193 3049 N C 1.786 177.350 175.510 0.089 0.000 1.030 3049 N CA 1.228 54.330 53.050 0.088 0.000 0.856 3049 N CB -0.171 38.403 38.487 0.143 0.000 1.023 3049 N HN 0.093 nan 8.380 nan 0.000 0.424 3050 L N 1.254 122.541 121.223 0.106 0.000 2.042 3050 L HA -0.111 4.227 4.340 -0.003 0.000 0.210 3050 L C 2.222 179.128 176.870 0.059 0.000 1.076 3050 L CA 1.397 56.299 54.840 0.103 0.000 0.749 3050 L CB -0.738 41.404 42.059 0.138 0.000 0.893 3050 L HN 0.127 nan 8.230 nan 0.000 0.432 3051 A N -0.967 121.879 122.820 0.043 0.000 1.902 3051 A HA -0.240 4.078 4.320 -0.003 0.000 0.217 3051 A C 1.983 179.584 177.584 0.028 0.000 1.181 3051 A CA 1.927 53.981 52.037 0.028 0.000 0.623 3051 A CB -0.884 18.127 19.000 0.018 0.000 0.818 3051 A HN 0.483 nan 8.150 nan 0.000 0.443 3052 D N -0.036 120.384 120.400 0.032 0.000 2.149 3052 D HA -0.042 4.596 4.640 -0.003 0.000 0.198 3052 D C 2.188 178.506 176.300 0.029 0.000 0.990 3052 D CA 1.552 55.570 54.000 0.030 0.000 0.839 3052 D CB -0.242 40.580 40.800 0.037 0.000 0.948 3052 D HN 0.442 nan 8.370 nan 0.000 0.460 3053 A N 0.174 123.014 122.820 0.034 0.000 1.877 3053 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 3053 A C 2.403 179.998 177.584 0.020 0.000 1.186 3053 A CA 1.143 53.196 52.037 0.026 0.000 0.620 3053 A CB -0.813 18.204 19.000 0.028 0.000 0.822 3053 A HN 0.143 nan 8.150 nan 0.000 0.443 3054 V N 1.009 120.936 119.914 0.022 0.000 2.453 3054 V HA -0.259 3.860 4.120 -0.003 0.000 0.252 3054 V C 2.783 178.885 176.094 0.013 0.000 1.068 3054 V CA 2.450 64.760 62.300 0.017 0.000 1.070 3054 V CB -0.771 31.063 31.823 0.018 0.000 0.664 3054 V HN 0.820 nan 8.190 nan 0.000 0.461 3055 S N -1.758 113.950 115.700 0.014 0.000 2.497 3055 S HA 0.097 4.565 4.470 -0.003 0.000 0.221 3055 S C 1.731 176.338 174.600 0.011 0.000 1.037 3055 S CA -0.221 57.986 58.200 0.012 0.000 0.920 3055 S CB 0.092 63.299 63.200 0.011 0.000 0.800 3055 S HN 0.460 nan 8.310 nan 0.000 0.505 3056 K N 1.671 122.079 120.400 0.013 0.000 2.276 3056 K HA 0.430 4.748 4.320 -0.003 0.000 0.198 3056 K C 0.436 177.042 176.600 0.010 0.000 1.052 3056 K CA 0.862 57.157 56.287 0.013 0.000 0.984 3056 K CB 0.401 32.911 32.500 0.016 0.000 0.836 3056 K HN 0.396 nan 8.250 nan 0.000 0.490 3057 A N 2.423 125.249 122.820 0.010 0.000 3.307 3057 A HA 0.269 4.587 4.320 -0.003 0.000 0.289 3057 A C -2.205 175.381 177.584 0.004 0.000 1.138 3057 A CA -0.872 51.169 52.037 0.006 0.000 0.860 3057 A CB 0.766 19.769 19.000 0.005 0.000 1.318 3057 A HN -0.150 nan 8.150 nan 0.000 0.551 3058 P HA -0.273 nan 4.420 nan 0.000 0.216 3058 P C 0.986 178.285 177.300 -0.002 0.000 1.150 3058 P CA 1.735 64.837 63.100 0.003 0.000 0.843 3058 P CB 0.199 31.901 31.700 0.004 0.000 0.787 3059 Q N -0.181 119.616 119.800 -0.004 0.000 2.297 3059 Q HA -0.115 4.223 4.340 -0.003 0.000 0.208 3059 Q C 2.115 178.105 176.000 -0.016 0.000 0.981 3059 Q CA 0.935 56.733 55.803 -0.009 0.000 0.876 3059 Q CB -1.683 27.049 28.738 -0.009 0.000 0.921 3059 Q HN 0.256 nan 8.270 nan 0.000 0.446 3060 L N -0.353 120.860 121.223 -0.016 0.000 2.313 3060 L HA 0.011 4.349 4.340 -0.003 0.000 0.214 3060 L C 1.659 178.508 176.870 -0.034 0.000 1.119 3060 L CA 0.756 55.580 54.840 -0.027 0.000 0.809 3060 L CB -0.115 41.932 42.059 -0.020 0.000 0.933 3060 L HN 0.077 nan 8.230 nan 0.000 0.449 3061 V N 1.775 121.678 119.914 -0.018 0.000 2.233 3061 V HA -0.204 3.914 4.120 -0.003 0.000 0.247 3061 V C -0.106 175.973 176.094 -0.024 0.000 1.050 3061 V CA 2.458 64.751 62.300 -0.013 0.000 1.010 3061 V CB -2.069 29.757 31.823 0.006 0.000 0.637 3061 V HN 0.417 nan 8.190 nan 0.000 0.444 3062 P HA -0.191 nan 4.420 nan 0.000 0.218 3062 P C 1.380 178.655 177.300 -0.043 0.000 1.148 3062 P CA 1.602 64.691 63.100 -0.019 0.000 0.822 3062 P CB -0.033 31.660 31.700 -0.012 0.000 0.784 3063 K N -0.810 119.554 120.400 -0.060 0.000 2.025 3063 K HA -0.087 4.231 4.320 -0.003 0.000 0.207 3063 K C 2.224 178.737 176.600 -0.146 0.000 1.049 3063 K CA 0.849 57.084 56.287 -0.088 0.000 0.933 3063 K CB -0.716 31.734 32.500 -0.084 0.000 0.714 3063 K HN 0.018 nan 8.250 nan 0.000 0.438 3064 L N 2.068 123.187 121.223 -0.174 0.000 2.042 3064 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 3064 L C 1.714 178.342 176.870 -0.404 0.000 1.076 3064 L CA 1.801 56.442 54.840 -0.332 0.000 0.749 3064 L CB -0.573 41.327 42.059 -0.265 0.000 0.893 3064 L HN 0.207 nan 8.230 nan 0.000 0.432 3065 D N -0.991 119.318 120.400 -0.151 0.000 2.263 3065 D HA -0.164 4.474 4.640 -0.003 0.000 0.208 3065 D C 2.015 178.328 176.300 0.023 0.000 0.971 3065 D CA 0.584 54.589 54.000 0.009 0.000 0.867 3065 D CB 0.281 41.115 40.800 0.057 0.000 0.929 3065 D HN 0.357 nan 8.370 nan 0.000 0.492 3066 E N 0.581 120.751 120.200 -0.051 0.000 2.072 3066 E HA -0.101 4.248 4.350 -0.003 0.000 0.190 3066 E C 2.404 178.978 176.600 -0.043 0.000 0.982 3066 E CA 0.385 56.767 56.400 -0.030 0.000 0.803 3066 E CB 0.044 29.711 29.700 -0.054 0.000 0.755 3066 E HN 0.272 nan 8.360 nan 0.000 0.453 3067 V N -1.111 118.711 119.914 -0.154 0.000 2.358 3067 V HA -0.214 3.905 4.120 -0.003 0.000 0.246 3067 V C 2.101 178.219 176.094 0.040 0.000 1.047 3067 V CA 1.300 63.474 62.300 -0.211 0.000 1.035 3067 V CB -1.150 30.362 31.823 -0.519 0.000 0.658 3067 V HN 0.222 nan 8.190 nan 0.000 0.452 3068 Y N 1.244 121.651 120.300 0.178 0.000 2.070 3068 Y HA -0.191 4.357 4.550 -0.003 0.000 0.280 3068 Y C 3.002 179.110 175.900 0.346 0.000 1.148 3068 Y CA 1.574 59.920 58.100 0.410 0.000 1.125 3068 Y CB -0.521 38.226 38.460 0.479 0.000 0.975 3068 Y HN 0.300 nan 8.280 nan 0.000 0.492 3069 N N 0.468 119.410 118.700 0.403 0.000 2.091 3069 N HA -0.228 4.510 4.740 -0.003 0.000 0.193 3069 N C 1.865 177.489 175.510 0.190 0.000 1.021 3069 N CA 1.364 54.580 53.050 0.277 0.000 0.862 3069 N CB -0.729 37.857 38.487 0.164 0.000 1.018 3069 N HN 0.397 nan 8.380 nan 0.000 0.429 3070 A N 1.082 123.965 122.820 0.106 0.000 1.859 3070 A HA -0.084 4.235 4.320 -0.003 0.000 0.217 3070 A C 2.432 179.994 177.584 -0.036 0.000 1.198 3070 A CA 2.532 54.584 52.037 0.026 0.000 0.629 3070 A CB -1.114 17.882 19.000 -0.007 0.000 0.830 3070 A HN 0.357 nan 8.150 nan 0.000 0.446 3071 A N -1.858 120.892 122.820 -0.117 0.000 1.873 3071 A HA -0.049 4.269 4.320 -0.003 0.000 0.215 3071 A C 2.128 179.546 177.584 -0.276 0.000 1.186 3071 A CA 1.626 53.372 52.037 -0.486 0.000 0.616 3071 A CB -0.888 17.313 19.000 -1.332 0.000 0.823 3071 A HN 0.569 nan 8.150 nan 0.000 0.442 3072 Y N 0.848 121.204 120.300 0.093 0.000 2.165 3072 Y HA -0.189 4.359 4.550 -0.003 0.000 0.286 3072 Y C 2.530 178.544 175.900 0.191 0.000 1.155 3072 Y CA 1.747 60.053 58.100 0.343 0.000 1.164 3072 Y CB -0.236 38.431 38.460 0.344 0.000 0.978 3072 Y HN 0.333 nan 8.280 nan 0.000 0.513 3073 N N -0.469 118.388 118.700 0.262 0.000 2.216 3073 N HA -0.108 4.631 4.740 -0.003 0.000 0.183 3073 N C 1.997 177.581 175.510 0.123 0.000 1.017 3073 N CA 1.119 54.279 53.050 0.183 0.000 0.861 3073 N CB -0.450 38.135 38.487 0.162 0.000 0.986 3073 N HN 0.358 nan 8.380 nan 0.000 0.428 3074 A N 1.156 123.956 122.820 -0.034 0.000 1.877 3074 A HA 0.001 4.319 4.320 -0.003 0.000 0.216 3074 A C 2.357 179.911 177.584 -0.050 0.000 1.186 3074 A CA 1.938 53.863 52.037 -0.187 0.000 0.620 3074 A CB -0.760 17.860 19.000 -0.632 0.000 0.822 3074 A HN 0.308 nan 8.150 nan 0.000 0.443 3075 A N -0.181 122.644 122.820 0.007 0.000 1.930 3075 A HA -0.137 4.181 4.320 -0.003 0.000 0.217 3075 A C 1.789 179.348 177.584 -0.043 0.000 1.175 3075 A CA 2.023 54.038 52.037 -0.037 0.000 0.627 3075 A CB -0.668 18.308 19.000 -0.039 0.000 0.815 3075 A HN 0.560 nan 8.150 nan 0.000 0.443 3076 D N -0.857 119.563 120.400 0.033 0.000 2.149 3076 D HA -0.195 4.443 4.640 -0.003 0.000 0.198 3076 D C 1.505 177.704 176.300 -0.168 0.000 0.990 3076 D CA 1.407 55.377 54.000 -0.050 0.000 0.839 3076 D CB -0.242 40.519 40.800 -0.065 0.000 0.948 3076 D HN 0.594 nan 8.370 nan 0.000 0.460 3077 H N -0.841 118.232 119.070 0.005 0.000 2.529 3077 H HA 0.469 5.024 4.556 -0.002 0.000 0.277 3077 H C 0.185 175.503 175.328 -0.017 0.000 1.004 3077 H CA 0.316 56.362 56.048 -0.004 0.000 1.167 3077 H CB 0.191 29.946 29.762 -0.011 0.000 1.445 3077 H HN 0.119 nan 8.280 nan 0.000 0.554 3078 A N 0.944 123.793 122.820 0.049 0.000 2.282 3078 A HA 0.651 4.969 4.320 -0.003 0.000 0.319 3078 A C 0.293 177.876 177.584 -0.000 0.000 1.121 3078 A CA -0.264 51.784 52.037 0.018 0.000 0.836 3078 A CB 0.606 19.599 19.000 -0.012 0.000 1.146 3078 A HN 0.292 nan 8.150 nan 0.000 0.494 3079 A N 2.114 124.940 122.820 0.009 0.000 2.462 3079 A HA 0.494 4.812 4.320 -0.003 0.000 0.243 3079 A C -1.337 176.244 177.584 -0.005 0.000 1.076 3079 A CA -0.864 51.178 52.037 0.008 0.000 0.773 3079 A CB -0.492 18.517 19.000 0.016 0.000 1.010 3079 A HN 0.594 nan 8.150 nan 0.000 0.493 3080 P HA -0.304 nan 4.420 nan 0.000 0.219 3080 P C 1.099 178.408 177.300 0.015 0.000 1.158 3080 P CA 2.297 65.402 63.100 0.007 0.000 0.895 3080 P CB -0.023 31.692 31.700 0.026 0.000 0.792 3081 E N -1.094 119.119 120.200 0.022 0.000 2.209 3081 E HA -0.184 4.164 4.350 -0.003 0.000 0.196 3081 E C 0.949 177.572 176.600 0.038 0.000 0.993 3081 E CA 1.261 57.680 56.400 0.032 0.000 0.819 3081 E CB -0.728 28.988 29.700 0.027 0.000 0.745 3081 E HN 0.350 nan 8.360 nan 0.000 0.477 3082 D N 0.718 121.130 120.400 0.019 0.000 2.389 3082 D HA 0.048 4.686 4.640 -0.003 0.000 0.206 3082 D C 1.356 177.651 176.300 -0.008 0.000 1.055 3082 D CA 0.027 54.039 54.000 0.020 0.000 0.856 3082 D CB 0.128 40.938 40.800 0.018 0.000 0.957 3082 D HN 0.143 nan 8.370 nan 0.000 0.509 3083 K N 0.671 121.025 120.400 -0.077 0.000 2.032 3083 K HA -0.243 4.075 4.320 -0.003 0.000 0.218 3083 K C 2.076 178.568 176.600 -0.180 0.000 1.054 3083 K CA 1.397 57.528 56.287 -0.260 0.000 0.941 3083 K CB -0.408 31.745 32.500 -0.578 0.000 0.720 3083 K HN 0.114 nan 8.250 nan 0.000 0.449 3084 Y N 2.011 122.237 120.300 -0.124 0.000 2.081 3084 Y HA -0.285 4.264 4.550 -0.002 0.000 0.280 3084 Y C 2.393 178.309 175.900 0.026 0.000 1.163 3084 Y CA 1.951 60.090 58.100 0.065 0.000 1.135 3084 Y CB -0.393 38.113 38.460 0.077 0.000 0.970 3084 Y HN 0.184 nan 8.280 nan 0.000 0.498 3085 E N -0.250 119.912 120.200 -0.064 0.000 2.110 3085 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 3085 E C 2.259 178.827 176.600 -0.054 0.000 0.988 3085 E CA 1.029 57.344 56.400 -0.140 0.000 0.804 3085 E CB -0.311 29.376 29.700 -0.021 0.000 0.745 3085 E HN 0.553 nan 8.360 nan 0.000 0.458 3086 A N 0.638 123.471 122.820 0.022 0.000 1.902 3086 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 3086 A C 1.962 179.648 177.584 0.170 0.000 1.181 3086 A CA 1.331 53.434 52.037 0.111 0.000 0.623 3086 A CB -0.836 18.189 19.000 0.042 0.000 0.818 3086 A HN 0.485 nan 8.150 nan 0.000 0.443 3087 F N 0.580 120.504 119.950 -0.044 0.000 2.060 3087 F HA -0.134 4.392 4.527 -0.002 0.000 0.295 3087 F C 2.347 178.134 175.800 -0.021 0.000 1.120 3087 F CA 1.945 59.940 58.000 -0.007 0.000 1.205 3087 F CB -0.573 38.446 39.000 0.031 0.000 0.986 3087 F HN 0.021 nan 8.300 nan 0.000 0.470 3088 V N 0.681 120.688 119.914 0.155 0.000 2.282 3088 V HA -0.317 3.802 4.120 -0.003 0.000 0.249 3088 V C 2.410 178.572 176.094 0.112 0.000 1.057 3088 V CA 1.984 64.350 62.300 0.110 0.000 1.032 3088 V CB -0.967 30.658 31.823 -0.330 0.000 0.645 3088 V HN 0.471 nan 8.190 nan 0.000 0.447 3089 L N -0.104 121.121 121.223 0.004 0.000 1.989 3089 L HA -0.217 4.121 4.340 -0.003 0.000 0.211 3089 L C 2.328 179.121 176.870 -0.127 0.000 1.071 3089 L CA 2.280 57.080 54.840 -0.067 0.000 0.749 3089 L CB -0.996 41.002 42.059 -0.101 0.000 0.890 3089 L HN 0.436 nan 8.230 nan 0.000 0.431 3090 H N -2.163 116.864 119.070 -0.071 0.000 2.423 3090 H HA -0.120 4.434 4.556 -0.003 0.000 0.297 3090 H C 1.733 176.962 175.328 -0.166 0.000 1.075 3090 H CA 2.007 57.989 56.048 -0.109 0.000 1.342 3090 H CB -0.288 29.403 29.762 -0.119 0.000 1.395 3090 H HN 0.431 nan 8.280 nan 0.000 0.530 3091 F N 1.067 120.852 119.950 -0.275 0.000 2.113 3091 F HA -0.224 4.301 4.527 -0.002 0.000 0.297 3091 F C 2.678 178.252 175.800 -0.376 0.000 1.103 3091 F CA 1.304 59.048 58.000 -0.426 0.000 1.248 3091 F CB -0.433 38.153 39.000 -0.690 0.000 0.999 3091 F HN 0.189 nan 8.300 nan 0.000 0.475 3092 S N -0.182 115.465 115.700 -0.089 0.000 2.359 3092 S HA -0.265 4.203 4.470 -0.003 0.000 0.224 3092 S C 1.880 176.394 174.600 -0.143 0.000 1.035 3092 S CA 1.706 59.877 58.200 -0.048 0.000 1.018 3092 S CB -0.926 62.355 63.200 0.134 0.000 0.876 3092 S HN 0.633 nan 8.310 nan 0.000 0.448 3093 E N 1.598 121.711 120.200 -0.146 0.000 2.047 3093 E HA 0.005 4.353 4.350 -0.003 0.000 0.191 3093 E C 2.577 179.077 176.600 -0.166 0.000 0.987 3093 E CA 0.933 57.252 56.400 -0.136 0.000 0.799 3093 E CB -0.476 29.147 29.700 -0.128 0.000 0.752 3093 E HN 0.710 nan 8.360 nan 0.000 0.449 3094 A N 1.331 124.022 122.820 -0.215 0.000 1.940 3094 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 3094 A C 2.169 179.581 177.584 -0.285 0.000 1.176 3094 A CA 1.138 53.037 52.037 -0.230 0.000 0.631 3094 A CB -0.536 18.310 19.000 -0.256 0.000 0.814 3094 A HN 0.202 nan 8.150 nan 0.000 0.446 3095 L N -0.460 120.518 121.223 -0.410 0.000 2.056 3095 L HA -0.083 4.256 4.340 -0.003 0.000 0.207 3095 L C 2.462 179.215 176.870 -0.195 0.000 1.078 3095 L CA 1.854 56.473 54.840 -0.369 0.000 0.749 3095 L CB -0.522 41.255 42.059 -0.471 0.000 0.901 3095 L HN 0.341 nan 8.230 nan 0.000 0.433 3096 R N -0.765 119.645 120.500 -0.151 0.000 2.081 3096 R HA -0.122 4.217 4.340 -0.003 0.000 0.235 3096 R C 2.288 178.541 176.300 -0.079 0.000 1.131 3096 R CA 1.830 57.878 56.100 -0.087 0.000 0.960 3096 R CB -0.393 29.869 30.300 -0.064 0.000 0.856 3096 R HN 0.386 nan 8.270 nan 0.000 0.436 3097 I N 0.144 120.658 120.570 -0.094 0.000 2.142 3097 I HA -0.287 3.881 4.170 -0.003 0.000 0.240 3097 I C 1.968 178.039 176.117 -0.077 0.000 1.078 3097 I CA 1.070 62.325 61.300 -0.076 0.000 1.343 3097 I CB -0.157 37.796 38.000 -0.078 0.000 1.046 3097 I HN 0.098 nan 8.210 nan 0.000 0.405 3098 I N 0.989 121.497 120.570 -0.104 0.000 2.335 3098 I HA -0.250 3.918 4.170 -0.003 0.000 0.251 3098 I C 2.408 178.481 176.117 -0.073 0.000 1.129 3098 I CA 1.428 62.670 61.300 -0.097 0.000 1.402 3098 I CB -0.592 37.327 38.000 -0.135 0.000 1.069 3098 I HN 0.148 nan 8.210 nan 0.000 0.424 3099 A N -0.591 122.186 122.820 -0.071 0.000 2.169 3099 A HA 0.365 4.684 4.320 -0.003 0.000 0.212 3099 A C 1.926 179.489 177.584 -0.034 0.000 1.153 3099 A CA 0.744 52.753 52.037 -0.046 0.000 0.756 3099 A CB -0.803 18.173 19.000 -0.040 0.000 0.813 3099 A HN 0.602 nan 8.150 nan 0.000 0.471 3100 G N -1.185 107.593 108.800 -0.037 0.000 2.136 3100 G HA2 -0.216 3.743 3.960 -0.003 0.000 0.242 3100 G HA3 -0.216 3.743 3.960 -0.003 0.000 0.242 3100 G C 0.277 175.164 174.900 -0.022 0.000 0.989 3100 G CA 0.390 45.473 45.100 -0.027 0.000 0.682 3100 G HN 0.560 nan 8.290 nan 0.000 0.522 3101 T N 2.501 117.040 114.554 -0.025 0.000 2.752 3101 T HA 0.419 4.768 4.350 -0.003 0.000 0.295 3101 T C 0.056 174.746 174.700 -0.016 0.000 0.923 3101 T CA -0.206 61.883 62.100 -0.017 0.000 1.112 3101 T CB 1.784 70.641 68.868 -0.018 0.000 0.884 3101 T HN 0.228 nan 8.240 nan 0.000 0.525 3102 P HA -0.082 nan 4.420 nan 0.000 0.216 3102 P C 0.196 177.494 177.300 -0.003 0.000 1.153 3102 P CA 1.003 64.099 63.100 -0.008 0.000 0.848 3102 P CB 0.405 32.101 31.700 -0.005 0.000 0.787 3103 E N 0.873 121.074 120.200 0.001 0.000 1.936 3103 E HA 0.097 4.445 4.350 -0.003 0.000 0.267 3103 E C 0.993 177.599 176.600 0.011 0.000 1.076 3103 E CA -0.160 56.247 56.400 0.012 0.000 0.870 3103 E CB 1.330 31.038 29.700 0.013 0.000 1.093 3103 E HN 0.055 nan 8.360 nan 0.000 0.411 3104 V N 1.803 121.727 119.914 0.016 0.000 3.406 3104 V HA -0.089 4.029 4.120 -0.003 0.000 0.263 3104 V C 1.451 177.560 176.094 0.025 0.000 1.172 3104 V CA 1.263 63.565 62.300 0.004 0.000 1.140 3104 V CB -0.288 31.528 31.823 -0.012 0.000 0.784 3104 V HN 0.536 nan 8.190 nan 0.000 0.467 3105 H N 0.935 119.981 119.070 -0.041 0.000 2.276 3105 H HA 0.714 5.268 4.556 -0.002 0.000 0.324 3105 H C 0.827 176.136 175.328 -0.031 0.000 1.093 3105 H CA 1.291 57.312 56.048 -0.044 0.000 1.539 3105 H CB 0.581 30.317 29.762 -0.042 0.000 1.479 3105 H HN 0.684 nan 8.280 nan 0.000 0.582 3106 A N -0.769 122.034 122.820 -0.028 0.000 2.467 3106 A HA 0.582 4.900 4.320 -0.003 0.000 0.301 3106 A C -1.512 176.073 177.584 0.003 0.000 1.126 3106 A CA -0.088 51.898 52.037 -0.085 0.000 0.632 3106 A CB 0.585 19.464 19.000 -0.202 0.000 1.331 3106 A HN 0.214 nan 8.150 nan 0.000 0.482 3107 V N 0.000 119.906 119.914 -0.013 0.000 2.409 3107 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 3107 V CA 0.000 62.301 62.300 0.002 0.000 1.235 3107 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 3107 V HN 0.000 nan 8.190 nan 0.000 0.556