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 1m4a_1_A DATA FIRST_RESID 7 DATA SEQUENCE TKKTQLQLEH LLLDLQMILN GINNCKNPKL TRMLTFKFYM PKKATELKHL DATA SEQUENCE QCLEEELKPL EEVLNLAXXX XXXLRPRDLI SNINVIVLEL XXXXXXFMCE DATA SEQUENCE YADETATIVE FLNRWITFCQ SIISTL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.696 174.700 -0.007 0.000 1.109 7 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 7 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 8 K N 1.827 122.225 120.400 -0.004 0.000 1.991 8 K HA -0.008 4.349 4.320 0.062 0.000 0.212 8 K C 2.085 178.689 176.600 0.007 0.000 1.049 8 K CA 1.369 57.656 56.287 0.000 0.000 0.932 8 K CB -0.070 32.431 32.500 0.001 0.000 0.717 8 K HN 0.199 nan 8.250 nan 0.000 0.441 9 K N 0.229 120.632 120.400 0.006 0.000 2.103 9 K HA -0.119 4.238 4.320 0.062 0.000 0.207 9 K C 2.216 178.824 176.600 0.014 0.000 1.048 9 K CA 1.512 57.805 56.287 0.010 0.000 0.930 9 K CB -0.194 32.308 32.500 0.003 0.000 0.716 9 K HN 0.201 nan 8.250 nan 0.000 0.444 10 T N 1.337 115.895 114.554 0.006 0.000 2.595 10 T HA -0.256 4.132 4.350 0.062 0.000 0.264 10 T C 1.886 176.592 174.700 0.011 0.000 1.058 10 T CA 1.682 63.785 62.100 0.006 0.000 1.166 10 T CB -0.288 68.576 68.868 -0.007 0.000 0.863 10 T HN 0.372 nan 8.240 nan 0.000 0.415 11 Q N 0.085 119.886 119.800 0.002 0.000 2.118 11 Q HA -0.218 4.159 4.340 0.062 0.000 0.211 11 Q C 2.286 178.301 176.000 0.025 0.000 0.998 11 Q CA 1.754 57.557 55.803 0.001 0.000 0.872 11 Q CB -0.358 28.376 28.738 -0.006 0.000 0.925 11 Q HN 0.390 nan 8.270 nan 0.000 0.414 12 L N 0.667 121.919 121.223 0.048 0.000 2.141 12 L HA -0.165 4.212 4.340 0.062 0.000 0.209 12 L C 2.147 179.128 176.870 0.185 0.000 1.094 12 L CA 1.732 56.636 54.840 0.108 0.000 0.763 12 L CB -0.381 41.744 42.059 0.109 0.000 0.908 12 L HN 0.290 nan 8.230 nan 0.000 0.437 13 Q N -0.863 119.000 119.800 0.105 0.000 2.049 13 Q HA -0.156 4.221 4.340 0.062 0.000 0.198 13 Q C 2.322 178.387 176.000 0.108 0.000 0.971 13 Q CA 1.630 57.491 55.803 0.097 0.000 0.833 13 Q CB -0.256 28.507 28.738 0.041 0.000 0.896 13 Q HN 0.497 nan 8.270 nan 0.000 0.434 14 L N 0.885 122.149 121.223 0.068 0.000 2.043 14 L HA -0.245 4.132 4.340 0.062 0.000 0.212 14 L C 2.223 179.125 176.870 0.053 0.000 1.075 14 L CA 1.425 56.298 54.840 0.054 0.000 0.752 14 L CB -0.351 41.711 42.059 0.004 0.000 0.891 14 L HN 0.276 nan 8.230 nan 0.000 0.432 15 E N -1.129 119.094 120.200 0.038 0.000 2.106 15 E HA -0.229 4.158 4.350 0.062 0.000 0.192 15 E C 2.045 178.627 176.600 -0.031 0.000 0.984 15 E CA 1.167 57.561 56.400 -0.011 0.000 0.806 15 E CB -0.110 29.562 29.700 -0.047 0.000 0.750 15 E HN 0.557 nan 8.360 nan 0.000 0.458 16 H N -0.152 118.924 119.070 0.011 0.000 2.423 16 H HA -0.078 4.512 4.556 0.057 0.000 0.297 16 H C 1.883 177.223 175.328 0.018 0.000 1.075 16 H CA 1.009 57.064 56.048 0.012 0.000 1.342 16 H CB 0.147 29.914 29.762 0.009 0.000 1.395 16 H HN 0.057 nan 8.280 nan 0.000 0.530 17 L N 0.067 121.372 121.223 0.138 0.000 2.056 17 L HA -0.086 4.291 4.340 0.062 0.000 0.207 17 L C 2.026 178.943 176.870 0.078 0.000 1.078 17 L CA 1.217 56.115 54.840 0.096 0.000 0.749 17 L CB -0.856 41.261 42.059 0.097 0.000 0.901 17 L HN 0.252 nan 8.230 nan 0.000 0.433 18 L N -0.619 120.643 121.223 0.066 0.000 1.971 18 L HA -0.224 4.153 4.340 0.062 0.000 0.215 18 L C 2.406 179.293 176.870 0.029 0.000 1.072 18 L CA 1.915 56.784 54.840 0.049 0.000 0.758 18 L CB -1.061 41.011 42.059 0.022 0.000 0.889 18 L HN 0.267 nan 8.230 nan 0.000 0.433 19 L N -0.533 120.690 121.223 0.001 0.000 2.079 19 L HA -0.235 4.142 4.340 0.062 0.000 0.210 19 L C 2.380 179.263 176.870 0.021 0.000 1.081 19 L CA 1.800 56.636 54.840 -0.008 0.000 0.752 19 L CB -1.483 40.544 42.059 -0.053 0.000 0.896 19 L HN 0.381 nan 8.230 nan 0.000 0.433 20 D N -0.134 120.291 120.400 0.041 0.000 2.092 20 D HA -0.200 4.477 4.640 0.062 0.000 0.193 20 D C 2.394 178.720 176.300 0.044 0.000 0.994 20 D CA 1.135 55.163 54.000 0.048 0.000 0.828 20 D CB -0.153 40.681 40.800 0.057 0.000 0.963 20 D HN 0.269 nan 8.370 nan 0.000 0.450 21 L N 0.451 121.704 121.223 0.050 0.000 2.056 21 L HA -0.172 4.205 4.340 0.062 0.000 0.207 21 L C 2.584 179.485 176.870 0.050 0.000 1.078 21 L CA 1.067 55.942 54.840 0.058 0.000 0.749 21 L CB -0.429 41.673 42.059 0.071 0.000 0.901 21 L HN 0.014 nan 8.230 nan 0.000 0.433 22 Q N -0.516 119.308 119.800 0.040 0.000 2.124 22 Q HA -0.189 4.188 4.340 0.062 0.000 0.202 22 Q C 2.276 178.291 176.000 0.025 0.000 0.977 22 Q CA 1.454 57.275 55.803 0.030 0.000 0.850 22 Q CB -0.138 28.612 28.738 0.020 0.000 0.901 22 Q HN 0.525 nan 8.270 nan 0.000 0.429 23 M N -0.088 119.527 119.600 0.024 0.000 2.229 23 M HA -0.122 4.396 4.480 0.062 0.000 0.264 23 M C 1.970 178.284 176.300 0.024 0.000 1.063 23 M CA 1.194 56.507 55.300 0.021 0.000 1.114 23 M CB -0.028 32.584 32.600 0.020 0.000 1.387 23 M HN 0.185 nan 8.290 nan 0.000 0.420 24 I N -0.370 120.218 120.570 0.030 0.000 2.202 24 I HA -0.255 3.952 4.170 0.062 0.000 0.242 24 I C 2.384 178.518 176.117 0.029 0.000 1.091 24 I CA 0.966 62.285 61.300 0.031 0.000 1.368 24 I CB -0.519 37.506 38.000 0.042 0.000 1.058 24 I HN 0.264 nan 8.210 nan 0.000 0.410 25 L N 1.494 122.738 121.223 0.034 0.000 2.083 25 L HA -0.195 4.182 4.340 0.062 0.000 0.209 25 L C 2.114 178.998 176.870 0.024 0.000 1.083 25 L CA 1.907 56.766 54.840 0.031 0.000 0.752 25 L CB -0.871 41.209 42.059 0.035 0.000 0.899 25 L HN 0.192 nan 8.230 nan 0.000 0.433 26 N N -0.013 118.700 118.700 0.021 0.000 2.166 26 N HA -0.104 4.674 4.740 0.062 0.000 0.186 26 N C 1.776 177.295 175.510 0.015 0.000 1.019 26 N CA 1.412 54.471 53.050 0.016 0.000 0.856 26 N CB -0.786 37.709 38.487 0.013 0.000 0.993 26 N HN 0.516 nan 8.380 nan 0.000 0.426 27 G N 0.694 109.503 108.800 0.016 0.000 2.421 27 G HA2 -0.083 3.914 3.960 0.062 0.000 0.217 27 G HA3 -0.083 3.914 3.960 0.062 0.000 0.217 27 G C 1.650 176.558 174.900 0.014 0.000 1.143 27 G CA 0.129 45.237 45.100 0.013 0.000 0.784 27 G HN 0.222 nan 8.290 nan 0.000 0.541 28 I N 0.695 121.275 120.570 0.017 0.000 2.162 28 I HA -0.122 4.085 4.170 0.062 0.000 0.238 28 I C 2.147 178.276 176.117 0.020 0.000 1.076 28 I CA 0.736 62.047 61.300 0.019 0.000 1.353 28 I CB -0.206 37.806 38.000 0.021 0.000 1.063 28 I HN 0.066 nan 8.210 nan 0.000 0.408 29 N N 1.330 120.042 118.700 0.020 0.000 2.635 29 N HA -0.127 4.650 4.740 0.062 0.000 0.191 29 N C 0.924 176.444 175.510 0.016 0.000 1.155 29 N CA 0.788 53.849 53.050 0.019 0.000 0.927 29 N CB -0.311 38.187 38.487 0.018 0.000 0.976 29 N HN 0.355 nan 8.380 nan 0.000 0.448 30 N N -0.539 118.170 118.700 0.015 0.000 2.254 30 N HA 0.060 4.837 4.740 0.062 0.000 0.190 30 N C 0.194 175.712 175.510 0.013 0.000 1.107 30 N CA -0.095 52.963 53.050 0.013 0.000 0.869 30 N CB 0.164 38.658 38.487 0.011 0.000 0.983 30 N HN 0.073 nan 8.380 nan 0.000 0.487 31 C N 1.609 120.917 119.300 0.015 0.000 2.705 31 C HA 0.149 4.646 4.460 0.062 0.000 0.365 31 C C 1.143 176.142 174.990 0.016 0.000 1.353 31 C CA -0.657 58.370 59.018 0.015 0.000 2.339 31 C CB 0.332 28.083 27.740 0.018 0.000 2.576 31 C HN 0.288 nan 8.230 nan 0.000 0.716 32 K N 1.645 122.054 120.400 0.016 0.000 2.258 32 K HA 0.061 4.419 4.320 0.062 0.000 0.264 32 K C 1.066 177.678 176.600 0.019 0.000 1.007 32 K CA -0.316 55.981 56.287 0.016 0.000 0.941 32 K CB 0.418 32.926 32.500 0.014 0.000 0.966 32 K HN 0.524 nan 8.250 nan 0.000 0.480 33 N N 1.949 120.660 118.700 0.018 0.000 2.043 33 N HA -0.121 4.656 4.740 0.062 0.000 0.193 33 N C -1.232 174.293 175.510 0.024 0.000 1.037 33 N CA 1.691 54.753 53.050 0.021 0.000 0.851 33 N CB -1.252 37.245 38.487 0.018 0.000 1.027 33 N HN 0.400 nan 8.380 nan 0.000 0.422 34 P HA -0.145 nan 4.420 nan 0.000 0.215 34 P C 1.418 178.737 177.300 0.032 0.000 1.157 34 P CA 1.628 64.743 63.100 0.025 0.000 0.874 34 P CB -0.023 31.689 31.700 0.020 0.000 0.790 35 K N -0.921 119.497 120.400 0.030 0.000 1.991 35 K HA -0.162 4.195 4.320 0.062 0.000 0.212 35 K C 2.027 178.654 176.600 0.045 0.000 1.049 35 K CA 1.254 57.562 56.287 0.035 0.000 0.932 35 K CB -1.205 31.310 32.500 0.026 0.000 0.717 35 K HN 0.040 nan 8.250 nan 0.000 0.441 36 L N 1.816 123.063 121.223 0.040 0.000 2.081 36 L HA -0.198 4.179 4.340 0.062 0.000 0.212 36 L C 2.103 179.010 176.870 0.062 0.000 1.080 36 L CA 1.924 56.793 54.840 0.047 0.000 0.754 36 L CB -0.939 41.142 42.059 0.038 0.000 0.893 36 L HN 0.165 nan 8.230 nan 0.000 0.433 37 T N -0.400 114.185 114.554 0.053 0.000 2.635 37 T HA -0.229 4.158 4.350 0.062 0.000 0.267 37 T C 2.002 176.748 174.700 0.076 0.000 1.040 37 T CA 1.903 64.035 62.100 0.054 0.000 1.156 37 T CB -0.129 68.762 68.868 0.038 0.000 0.863 37 T HN 0.395 nan 8.240 nan 0.000 0.430 38 R N 0.326 120.878 120.500 0.087 0.000 2.073 38 R HA -0.003 4.374 4.340 0.062 0.000 0.234 38 R C 2.582 179.023 176.300 0.235 0.000 1.134 38 R CA 1.538 57.718 56.100 0.132 0.000 0.952 38 R CB -0.450 29.928 30.300 0.130 0.000 0.850 38 R HN 0.397 nan 8.270 nan 0.000 0.433 39 M N 0.933 120.647 119.600 0.191 0.000 2.267 39 M HA -0.148 4.369 4.480 0.062 0.000 0.263 39 M C 1.477 177.942 176.300 0.275 0.000 1.063 39 M CA 1.555 56.982 55.300 0.212 0.000 1.090 39 M CB 0.079 32.734 32.600 0.092 0.000 1.392 39 M HN 0.143 nan 8.290 nan 0.000 0.422 40 L N -0.236 121.100 121.223 0.188 0.000 2.610 40 L HA -0.039 4.338 4.340 0.062 0.000 0.232 40 L C 2.118 179.072 176.870 0.140 0.000 1.149 40 L CA 0.864 55.798 54.840 0.157 0.000 0.872 40 L CB -0.842 41.275 42.059 0.097 0.000 0.992 40 L HN 0.470 nan 8.230 nan 0.000 0.447 41 T N -3.297 111.342 114.554 0.142 0.000 3.014 41 T HA -0.014 4.373 4.350 0.062 0.000 0.263 41 T C 0.582 175.227 174.700 -0.091 0.000 1.078 41 T CA 0.014 62.105 62.100 -0.014 0.000 1.135 41 T CB -0.321 68.472 68.868 -0.124 0.000 0.895 41 T HN -0.078 nan 8.240 nan 0.000 0.480 42 F N 2.843 122.788 119.950 -0.008 0.000 2.504 42 F HA 0.422 4.997 4.527 0.080 0.000 0.369 42 F C 0.722 176.470 175.800 -0.087 0.000 1.082 42 F CA -0.783 57.165 58.000 -0.087 0.000 1.216 42 F CB 0.579 39.510 39.000 -0.115 0.000 1.108 42 F HN -0.218 nan 8.300 nan 0.000 0.554 43 K N 4.445 124.791 120.400 -0.090 0.000 2.156 43 K HA 0.475 4.832 4.320 0.062 0.000 0.271 43 K C -0.992 175.433 176.600 -0.292 0.000 0.995 43 K CA -0.552 55.674 56.287 -0.101 0.000 0.890 43 K CB 1.097 33.490 32.500 -0.179 0.000 1.073 43 K HN 0.308 nan 8.250 nan 0.000 0.454 44 F N 0.882 120.754 119.950 -0.130 0.000 2.492 44 F HA 0.335 4.921 4.527 0.099 0.000 0.327 44 F C 0.126 175.837 175.800 -0.147 0.000 1.079 44 F CA -0.972 56.953 58.000 -0.124 0.000 0.967 44 F CB 0.910 39.824 39.000 -0.143 0.000 1.169 44 F HN 0.309 nan 8.300 nan 0.000 0.472 45 Y N 3.102 123.427 120.300 0.041 0.000 2.335 45 Y HA 0.350 4.932 4.550 0.054 0.000 0.331 45 Y C 0.330 176.309 175.900 0.132 0.000 1.094 45 Y CA -0.416 57.605 58.100 -0.133 0.000 1.253 45 Y CB 0.608 38.597 38.460 -0.786 0.000 1.203 45 Y HN 0.234 nan 8.280 nan 0.000 0.508 46 M N 5.730 125.527 119.600 0.329 0.000 2.528 46 M HA 0.401 4.918 4.480 0.062 0.000 0.318 46 M C -2.635 173.929 176.300 0.440 0.000 1.195 46 M CA -2.436 53.073 55.300 0.349 0.000 1.000 46 M CB 1.296 34.000 32.600 0.174 0.000 1.615 46 M HN 0.327 nan 8.290 nan 0.000 0.469 47 P HA 0.301 nan 4.420 nan 0.000 0.282 47 P C -0.063 177.271 177.300 0.056 0.000 1.249 47 P CA -0.325 62.887 63.100 0.186 0.000 0.806 47 P CB 1.475 33.203 31.700 0.047 0.000 0.984 48 K N 1.783 122.203 120.400 0.034 0.000 1.973 48 K HA -0.090 4.267 4.320 0.062 0.000 0.212 48 K C 0.950 177.528 176.600 -0.038 0.000 1.047 48 K CA 1.679 57.968 56.287 0.003 0.000 0.937 48 K CB -0.114 32.380 32.500 -0.009 0.000 0.721 48 K HN 0.572 nan 8.250 nan 0.000 0.440 49 K N -0.890 119.459 120.400 -0.084 0.000 2.221 49 K HA 0.624 4.981 4.320 0.062 0.000 0.243 49 K C -1.119 175.366 176.600 -0.192 0.000 0.968 49 K CA -0.850 55.368 56.287 -0.115 0.000 0.846 49 K CB 2.225 34.657 32.500 -0.114 0.000 1.141 49 K HN 0.018 nan 8.250 nan 0.000 0.434 50 A N 1.189 124.012 122.820 0.004 0.000 2.881 50 A HA 0.258 4.615 4.320 0.062 0.000 0.265 50 A C -0.313 177.526 177.584 0.425 0.000 1.297 50 A CA -0.572 51.570 52.037 0.175 0.000 0.989 50 A CB -0.341 18.485 19.000 -0.289 0.000 1.421 50 A HN 0.825 nan 8.150 nan 0.000 0.688 51 T N -2.699 112.204 114.554 0.580 0.000 3.130 51 T HA 0.357 4.744 4.350 0.062 0.000 0.288 51 T C 0.003 174.755 174.700 0.085 0.000 0.936 51 T CA -0.023 62.245 62.100 0.280 0.000 0.897 51 T CB 0.448 69.408 68.868 0.154 0.000 1.178 51 T HN 0.425 nan 8.240 nan 0.000 0.543 52 E N 0.622 120.772 120.200 -0.084 0.000 2.343 52 E HA 0.476 4.864 4.350 0.062 0.000 0.270 52 E C 0.566 177.115 176.600 -0.085 0.000 0.895 52 E CA -0.785 55.457 56.400 -0.262 0.000 0.767 52 E CB 2.404 31.776 29.700 -0.546 0.000 1.248 52 E HN -0.019 nan 8.360 nan 0.000 0.440 53 L N 1.134 122.339 121.223 -0.030 0.000 2.081 53 L HA -0.287 4.090 4.340 0.062 0.000 0.212 53 L C 2.359 179.241 176.870 0.020 0.000 1.080 53 L CA 1.957 56.854 54.840 0.095 0.000 0.754 53 L CB -0.519 41.552 42.059 0.021 0.000 0.893 53 L HN 0.548 nan 8.230 nan 0.000 0.433 54 K N -0.764 119.534 120.400 -0.171 0.000 2.218 54 K HA -0.222 4.135 4.320 0.062 0.000 0.205 54 K C 1.412 177.930 176.600 -0.136 0.000 1.046 54 K CA 1.839 58.001 56.287 -0.208 0.000 0.933 54 K CB -0.676 31.596 32.500 -0.381 0.000 0.728 54 K HN 0.513 nan 8.250 nan 0.000 0.454 55 H N 0.311 119.285 119.070 -0.160 0.000 2.556 55 H HA 0.134 4.726 4.556 0.059 0.000 0.268 55 H C 1.452 176.811 175.328 0.053 0.000 0.996 55 H CA -0.205 55.808 56.048 -0.059 0.000 1.157 55 H CB 0.048 29.802 29.762 -0.014 0.000 1.355 55 H HN 0.091 nan 8.280 nan 0.000 0.597 56 L N 0.718 121.999 121.223 0.096 0.000 2.551 56 L HA -0.144 4.233 4.340 0.062 0.000 0.228 56 L C 2.434 179.263 176.870 -0.070 0.000 1.153 56 L CA 0.394 55.186 54.840 -0.080 0.000 0.851 56 L CB 0.002 42.047 42.059 -0.023 0.000 0.959 56 L HN 0.293 nan 8.230 nan 0.000 0.451 57 Q N -0.453 119.386 119.800 0.066 0.000 2.170 57 Q HA -0.213 4.164 4.340 0.062 0.000 0.203 57 Q C 2.295 178.345 176.000 0.085 0.000 0.976 57 Q CA 1.993 57.847 55.803 0.085 0.000 0.858 57 Q CB -0.436 28.403 28.738 0.168 0.000 0.907 57 Q HN 0.478 nan 8.270 nan 0.000 0.433 58 C N -0.466 118.923 119.300 0.149 0.000 2.425 58 C HA -0.068 4.429 4.460 0.062 0.000 0.277 58 C C 2.490 177.613 174.990 0.222 0.000 1.280 58 C CA 0.715 59.880 59.018 0.244 0.000 1.744 58 C CB -1.195 26.795 27.740 0.416 0.000 1.989 58 C HN 0.668 nan 8.230 nan 0.000 0.491 59 L N 1.202 122.306 121.223 -0.198 0.000 2.027 59 L HA -0.066 4.311 4.340 0.062 0.000 0.206 59 L C 2.531 179.309 176.870 -0.153 0.000 1.074 59 L CA 1.963 56.496 54.840 -0.511 0.000 0.745 59 L CB -1.069 40.180 42.059 -1.349 0.000 0.898 59 L HN 0.279 nan 8.230 nan 0.000 0.433 60 E N 0.129 120.257 120.200 -0.119 0.000 2.097 60 E HA -0.289 4.098 4.350 0.062 0.000 0.196 60 E C 2.012 178.635 176.600 0.038 0.000 1.000 60 E CA 1.909 58.289 56.400 -0.033 0.000 0.804 60 E CB -0.013 29.676 29.700 -0.019 0.000 0.740 60 E HN 0.690 nan 8.360 nan 0.000 0.454 61 E N -0.163 120.094 120.200 0.094 0.000 2.204 61 E HA -0.123 4.264 4.350 0.062 0.000 0.194 61 E C 1.507 178.204 176.600 0.161 0.000 0.989 61 E CA 0.487 56.971 56.400 0.140 0.000 0.824 61 E CB 0.127 29.955 29.700 0.213 0.000 0.756 61 E HN 0.102 nan 8.360 nan 0.000 0.477 62 E N 0.246 120.574 120.200 0.213 0.000 2.465 62 E HA 0.034 4.421 4.350 0.062 0.000 0.191 62 E C 1.669 178.362 176.600 0.155 0.000 1.053 62 E CA 0.037 56.574 56.400 0.229 0.000 0.869 62 E CB 0.339 30.312 29.700 0.456 0.000 0.977 62 E HN 0.338 nan 8.360 nan 0.000 0.483 63 L N 0.120 121.406 121.223 0.105 0.000 2.072 63 L HA -0.090 4.287 4.340 0.062 0.000 0.205 63 L C 2.405 179.302 176.870 0.044 0.000 1.079 63 L CA 0.806 55.688 54.840 0.070 0.000 0.752 63 L CB -0.301 41.779 42.059 0.036 0.000 0.906 63 L HN -0.045 nan 8.230 nan 0.000 0.436 64 K N 0.217 120.636 120.400 0.032 0.000 2.026 64 K HA -0.129 4.228 4.320 0.062 0.000 0.208 64 K C -0.137 176.463 176.600 -0.001 0.000 1.048 64 K CA 1.521 57.816 56.287 0.013 0.000 0.929 64 K CB -1.300 31.205 32.500 0.008 0.000 0.713 64 K HN 0.219 nan 8.250 nan 0.000 0.439 65 P HA -0.164 nan 4.420 nan 0.000 0.213 65 P C 1.588 178.876 177.300 -0.021 0.000 1.170 65 P CA 0.820 63.884 63.100 -0.059 0.000 0.898 65 P CB -0.083 31.563 31.700 -0.090 0.000 0.787 66 L N 0.536 121.826 121.223 0.112 0.000 1.991 66 L HA -0.248 4.129 4.340 0.062 0.000 0.221 66 L C 2.332 179.239 176.870 0.062 0.000 1.079 66 L CA 2.097 57.050 54.840 0.188 0.000 0.778 66 L CB -1.511 40.563 42.059 0.025 0.000 0.893 66 L HN 0.002 nan 8.230 nan 0.000 0.437 67 E N -0.720 119.494 120.200 0.024 0.000 2.085 67 E HA -0.287 4.100 4.350 0.062 0.000 0.194 67 E C 2.008 178.589 176.600 -0.031 0.000 0.994 67 E CA 1.747 58.147 56.400 -0.001 0.000 0.801 67 E CB -0.152 29.549 29.700 0.001 0.000 0.743 67 E HN 0.704 nan 8.360 nan 0.000 0.453 68 E N -0.188 119.984 120.200 -0.046 0.000 2.085 68 E HA -0.176 4.211 4.350 0.062 0.000 0.194 68 E C 2.178 178.686 176.600 -0.154 0.000 0.994 68 E CA 1.435 57.786 56.400 -0.082 0.000 0.801 68 E CB 0.079 29.734 29.700 -0.076 0.000 0.743 68 E HN 0.144 nan 8.360 nan 0.000 0.453 69 V N 1.245 121.048 119.914 -0.186 0.000 2.427 69 V HA -0.219 3.938 4.120 0.062 0.000 0.248 69 V C 2.207 178.171 176.094 -0.216 0.000 1.051 69 V CA 1.270 63.367 62.300 -0.337 0.000 1.048 69 V CB -0.317 31.367 31.823 -0.231 0.000 0.666 69 V HN 0.289 nan 8.190 nan 0.000 0.456 70 L N -0.134 121.033 121.223 -0.093 0.000 2.056 70 L HA -0.168 4.210 4.340 0.062 0.000 0.207 70 L C 2.207 179.037 176.870 -0.068 0.000 1.078 70 L CA 1.844 56.647 54.840 -0.061 0.000 0.749 70 L CB -0.669 41.376 42.059 -0.023 0.000 0.901 70 L HN 0.437 nan 8.230 nan 0.000 0.433 71 N N -0.257 118.401 118.700 -0.070 0.000 2.289 71 N HA -0.149 4.628 4.740 0.062 0.000 0.184 71 N C 1.866 177.336 175.510 -0.067 0.000 1.016 71 N CA 0.640 53.656 53.050 -0.056 0.000 0.872 71 N CB 0.035 38.494 38.487 -0.046 0.000 0.973 71 N HN 0.274 nan 8.380 nan 0.000 0.433 72 L N 0.823 121.981 121.223 -0.108 0.000 2.141 72 L HA 0.014 4.391 4.340 0.062 0.000 0.209 72 L C 1.414 178.241 176.870 -0.073 0.000 1.094 72 L CA -0.288 54.490 54.840 -0.104 0.000 0.763 72 L CB -0.643 41.303 42.059 -0.187 0.000 0.908 72 L HN 0.141 nan 8.230 nan 0.000 0.437 81 R N -1.849 118.655 120.500 0.007 0.000 1.495 81 R HA -0.069 4.308 4.340 0.062 0.000 0.030 81 R C -1.972 174.331 176.300 0.005 0.000 0.818 81 R CA 0.785 56.890 56.100 0.007 0.000 3.515 81 R CB -0.889 29.414 30.300 0.006 0.000 0.715 81 R HN 0.123 nan 8.270 nan 0.000 0.581 82 P HA -0.269 nan 4.420 nan 0.000 0.236 82 P C -0.073 177.227 177.300 -0.000 0.000 0.716 82 P CA 2.555 65.655 63.100 0.001 0.000 1.106 82 P CB -0.254 31.447 31.700 0.002 0.000 0.675 83 R N -3.316 117.185 120.500 0.002 0.000 2.485 83 R HA 0.050 4.427 4.340 0.062 0.000 0.250 83 R C -0.038 176.264 176.300 0.004 0.000 0.688 83 R CA -0.053 56.048 56.100 0.002 0.000 0.904 83 R CB 0.040 30.339 30.300 -0.001 0.000 1.367 83 R HN 0.202 nan 8.270 nan 0.000 0.585 84 D N 0.320 120.724 120.400 0.007 0.000 2.324 84 D HA 0.034 4.711 4.640 0.062 0.000 0.212 84 D C 1.782 178.090 176.300 0.013 0.000 0.984 84 D CA 0.463 54.468 54.000 0.008 0.000 0.885 84 D CB 0.589 41.395 40.800 0.009 0.000 0.996 84 D HN 0.199 nan 8.370 nan 0.000 0.505 85 L N 0.863 122.096 121.223 0.017 0.000 2.156 85 L HA -0.068 4.309 4.340 0.062 0.000 0.208 85 L C 2.316 179.199 176.870 0.022 0.000 1.095 85 L CA 0.488 55.342 54.840 0.024 0.000 0.770 85 L CB -0.097 41.978 42.059 0.027 0.000 0.914 85 L HN 0.002 nan 8.230 nan 0.000 0.439 86 I N -0.514 120.067 120.570 0.018 0.000 2.252 86 I HA -0.216 3.991 4.170 0.062 0.000 0.245 86 I C 2.590 178.713 176.117 0.011 0.000 1.102 86 I CA 1.304 62.615 61.300 0.018 0.000 1.385 86 I CB -0.873 37.137 38.000 0.016 0.000 1.064 86 I HN 0.145 nan 8.210 nan 0.000 0.414 87 S N 0.804 116.509 115.700 0.008 0.000 2.423 87 S HA -0.131 4.376 4.470 0.062 0.000 0.231 87 S C 1.836 176.437 174.600 0.002 0.000 1.014 87 S CA 0.817 59.019 58.200 0.003 0.000 0.965 87 S CB -0.293 62.908 63.200 0.002 0.000 0.785 87 S HN 0.445 nan 8.310 nan 0.000 0.495 88 N N 1.807 120.512 118.700 0.008 0.000 2.084 88 N HA -0.058 4.720 4.740 0.062 0.000 0.190 88 N C 1.632 177.148 175.510 0.010 0.000 1.030 88 N CA 1.320 54.375 53.050 0.009 0.000 0.849 88 N CB -0.281 38.221 38.487 0.024 0.000 1.012 88 N HN 0.387 nan 8.380 nan 0.000 0.423 89 I N 0.982 121.561 120.570 0.013 0.000 2.226 89 I HA -0.248 3.959 4.170 0.062 0.000 0.245 89 I C 2.386 178.496 176.117 -0.012 0.000 1.100 89 I CA 0.947 62.249 61.300 0.004 0.000 1.374 89 I CB -0.512 37.488 38.000 -0.000 0.000 1.057 89 I HN 0.294 nan 8.210 nan 0.000 0.413 90 N N 0.739 119.433 118.700 -0.010 0.000 2.069 90 N HA -0.180 4.597 4.740 0.062 0.000 0.191 90 N C 2.006 177.509 175.510 -0.012 0.000 1.031 90 N CA 1.297 54.339 53.050 -0.014 0.000 0.852 90 N CB 0.145 38.629 38.487 -0.006 0.000 1.018 90 N HN 0.036 nan 8.380 nan 0.000 0.423 91 V N 2.000 121.909 119.914 -0.009 0.000 2.282 91 V HA -0.265 3.892 4.120 0.062 0.000 0.249 91 V C 2.344 178.432 176.094 -0.010 0.000 1.057 91 V CA 1.300 63.594 62.300 -0.010 0.000 1.032 91 V CB -0.462 31.352 31.823 -0.015 0.000 0.645 91 V HN 0.392 nan 8.190 nan 0.000 0.447 92 I N -0.250 120.316 120.570 -0.006 0.000 2.142 92 I HA -0.190 4.017 4.170 0.062 0.000 0.240 92 I C 2.478 178.597 176.117 0.005 0.000 1.078 92 I CA 1.610 62.911 61.300 0.003 0.000 1.343 92 I CB -1.170 36.842 38.000 0.019 0.000 1.046 92 I HN 0.192 nan 8.210 nan 0.000 0.405 93 V N 1.085 120.994 119.914 -0.008 0.000 2.407 93 V HA -0.227 3.930 4.120 0.062 0.000 0.248 93 V C 2.532 178.622 176.094 -0.006 0.000 1.055 93 V CA 1.338 63.629 62.300 -0.016 0.000 1.049 93 V CB -0.547 31.239 31.823 -0.060 0.000 0.662 93 V HN 0.356 nan 8.190 nan 0.000 0.455 94 L N -0.527 120.692 121.223 -0.006 0.000 2.456 94 L HA -0.107 4.270 4.340 0.062 0.000 0.224 94 L C 2.294 179.165 176.870 0.002 0.000 1.148 94 L CA 1.238 56.078 54.840 -0.001 0.000 0.825 94 L CB -0.289 41.769 42.059 -0.002 0.000 0.937 94 L HN 0.448 nan 8.230 nan 0.000 0.450 95 E N -1.003 119.198 120.200 0.002 0.000 2.372 95 E HA 0.144 4.531 4.350 0.062 0.000 0.201 95 E C 0.765 177.369 176.600 0.007 0.000 0.938 95 E CA -0.236 56.165 56.400 0.002 0.000 0.944 95 E CB 0.593 30.290 29.700 -0.004 0.000 0.937 95 E HN 0.306 nan 8.360 nan 0.000 0.495 104 M N 5.333 124.583 119.600 -0.582 0.000 2.188 104 M HA 0.488 5.005 4.480 0.062 0.000 0.354 104 M C -0.533 175.359 176.300 -0.680 0.000 1.342 104 M CA -0.347 54.671 55.300 -0.470 0.000 1.117 104 M CB 0.316 32.719 32.600 -0.329 0.000 1.670 104 M HN 0.609 nan 8.290 nan 0.000 0.466 105 C N 2.414 121.512 119.300 -0.336 0.000 2.464 105 C HA 0.518 5.015 4.460 0.062 0.000 0.370 105 C C 0.165 174.912 174.990 -0.405 0.000 1.267 105 C CA -0.723 58.129 59.018 -0.277 0.000 1.781 105 C CB -0.908 26.724 27.740 -0.180 0.000 2.431 105 C HN 0.951 nan 8.230 nan 0.000 0.556 106 E N 1.350 121.335 120.200 -0.358 0.000 2.171 106 E HA 0.458 4.845 4.350 0.062 0.000 0.271 106 E C -1.230 175.236 176.600 -0.222 0.000 0.916 106 E CA -0.475 55.757 56.400 -0.281 0.000 0.774 106 E CB 0.951 30.547 29.700 -0.173 0.000 1.128 106 E HN 0.704 nan 8.360 nan 0.000 0.403 107 Y N 1.133 121.461 120.300 0.047 0.000 2.320 107 Y HA 0.411 4.998 4.550 0.061 0.000 0.324 107 Y C 0.786 176.753 175.900 0.110 0.000 1.190 107 Y CA -0.594 57.577 58.100 0.118 0.000 1.215 107 Y CB 1.284 39.853 38.460 0.182 0.000 1.221 107 Y HN 0.577 nan 8.280 nan 0.000 0.486 108 A N 2.035 125.043 122.820 0.313 0.000 2.366 108 A HA 0.098 4.456 4.320 0.062 0.000 0.250 108 A C 1.066 178.753 177.584 0.172 0.000 1.099 108 A CA -0.137 52.008 52.037 0.179 0.000 0.794 108 A CB 0.138 19.216 19.000 0.129 0.000 1.056 108 A HN 0.865 nan 8.150 nan 0.000 0.499 109 D N 0.086 120.549 120.400 0.106 0.000 2.077 109 D HA -0.058 4.619 4.640 0.062 0.000 0.193 109 D C 0.071 176.407 176.300 0.060 0.000 0.989 109 D CA 1.122 55.173 54.000 0.084 0.000 0.831 109 D CB -0.123 40.709 40.800 0.052 0.000 0.979 109 D HN 0.572 nan 8.370 nan 0.000 0.449 110 E N 1.588 121.809 120.200 0.035 0.000 2.259 110 E HA 0.158 4.545 4.350 0.062 0.000 0.281 110 E C 0.479 177.067 176.600 -0.019 0.000 1.027 110 E CA -0.135 56.265 56.400 -0.000 0.000 0.838 110 E CB 1.138 30.839 29.700 0.003 0.000 1.066 110 E HN 0.207 nan 8.360 nan 0.000 0.401 111 T N -0.376 114.121 114.554 -0.094 0.000 2.732 111 T HA 0.661 5.048 4.350 0.062 0.000 0.287 111 T C 0.286 174.971 174.700 -0.026 0.000 0.993 111 T CA -0.569 61.446 62.100 -0.143 0.000 0.966 111 T CB 1.216 69.878 68.868 -0.344 0.000 1.047 111 T HN 0.509 nan 8.240 nan 0.000 0.527 112 A N -0.216 122.631 122.820 0.045 0.000 2.524 112 A HA 0.749 5.106 4.320 0.062 0.000 0.289 112 A C 0.044 177.747 177.584 0.198 0.000 1.248 112 A CA -0.966 51.137 52.037 0.111 0.000 0.712 112 A CB 0.954 20.033 19.000 0.132 0.000 1.312 112 A HN 0.855 nan 8.150 nan 0.000 0.441 113 T N 0.630 115.288 114.554 0.172 0.000 2.899 113 T HA 0.302 4.690 4.350 0.062 0.000 0.284 113 T C 1.591 176.369 174.700 0.130 0.000 1.004 113 T CA 0.204 62.421 62.100 0.194 0.000 1.043 113 T CB 0.841 69.779 68.868 0.117 0.000 1.013 113 T HN 0.592 nan 8.240 nan 0.000 0.518 114 I N 2.439 123.041 120.570 0.053 0.000 2.335 114 I HA -0.167 4.040 4.170 0.062 0.000 0.251 114 I C 1.949 178.015 176.117 -0.085 0.000 1.129 114 I CA 1.509 62.580 61.300 -0.381 0.000 1.402 114 I CB 0.031 37.913 38.000 -0.197 0.000 1.069 114 I HN 0.424 nan 8.210 nan 0.000 0.424 115 V N 0.894 120.818 119.914 0.017 0.000 2.307 115 V HA -0.274 3.883 4.120 0.062 0.000 0.245 115 V C 2.442 178.570 176.094 0.056 0.000 1.045 115 V CA 2.264 64.588 62.300 0.041 0.000 1.024 115 V CB -0.654 31.195 31.823 0.043 0.000 0.651 115 V HN 0.503 nan 8.190 nan 0.000 0.449 116 E N -0.135 120.105 120.200 0.066 0.000 2.208 116 E HA -0.211 4.177 4.350 0.062 0.000 0.193 116 E C 1.839 178.485 176.600 0.077 0.000 0.988 116 E CA 1.110 57.545 56.400 0.058 0.000 0.828 116 E CB -0.352 29.384 29.700 0.060 0.000 0.763 116 E HN 0.588 nan 8.360 nan 0.000 0.478 117 F N 0.249 120.164 119.950 -0.058 0.000 2.206 117 F HA -0.013 4.490 4.527 -0.039 0.000 0.298 117 F C 1.466 177.323 175.800 0.095 0.000 1.090 117 F CA 1.138 59.127 58.000 -0.018 0.000 1.323 117 F CB 0.001 38.858 39.000 -0.238 0.000 1.028 117 F HN 0.028 nan 8.300 nan 0.000 0.492 118 L N 0.196 121.487 121.223 0.114 0.000 2.023 118 L HA -0.164 4.213 4.340 0.062 0.000 0.205 118 L C 2.102 178.987 176.870 0.024 0.000 1.073 118 L CA 1.745 56.620 54.840 0.059 0.000 0.745 118 L CB -1.069 41.051 42.059 0.102 0.000 0.900 118 L HN 0.114 nan 8.230 nan 0.000 0.435 119 N N -0.198 118.512 118.700 0.017 0.000 2.137 119 N HA -0.263 4.514 4.740 0.062 0.000 0.190 119 N C 1.911 177.398 175.510 -0.038 0.000 1.017 119 N CA 1.135 54.186 53.050 0.001 0.000 0.859 119 N CB -0.088 38.399 38.487 0.001 0.000 1.002 119 N HN 0.100 nan 8.380 nan 0.000 0.428 120 R N 0.017 120.447 120.500 -0.116 0.000 2.096 120 R HA -0.076 4.301 4.340 0.062 0.000 0.235 120 R C 1.180 177.284 176.300 -0.326 0.000 1.127 120 R CA 1.455 57.400 56.100 -0.259 0.000 0.968 120 R CB -0.480 29.583 30.300 -0.395 0.000 0.861 120 R HN 0.410 nan 8.270 nan 0.000 0.440 121 W N -0.768 120.439 121.300 -0.154 0.000 2.640 121 W HA 0.241 4.940 4.660 0.065 0.000 0.268 121 W C 1.771 178.331 176.519 0.068 0.000 1.263 121 W CA -0.077 57.213 57.345 -0.091 0.000 1.344 121 W CB 0.033 29.317 29.460 -0.294 0.000 1.093 121 W HN -0.005 nan 8.180 nan 0.000 0.603 122 I N -0.032 120.656 120.570 0.196 0.000 2.252 122 I HA -0.291 3.917 4.170 0.062 0.000 0.245 122 I C 2.253 178.435 176.117 0.107 0.000 1.102 122 I CA 1.434 62.816 61.300 0.136 0.000 1.385 122 I CB -0.705 37.339 38.000 0.073 0.000 1.064 122 I HN -0.119 nan 8.210 nan 0.000 0.414 123 T N 1.112 115.709 114.554 0.072 0.000 2.684 123 T HA -0.250 4.137 4.350 0.062 0.000 0.267 123 T C 1.678 176.418 174.700 0.066 0.000 1.036 123 T CA 1.780 63.903 62.100 0.038 0.000 1.148 123 T CB -0.556 68.313 68.868 0.001 0.000 0.863 123 T HN 0.351 nan 8.240 nan 0.000 0.436 124 F N 1.544 121.474 119.950 -0.033 0.000 2.065 124 F HA -0.241 4.323 4.527 0.061 0.000 0.298 124 F C 2.470 178.302 175.800 0.054 0.000 1.112 124 F CA 1.066 59.068 58.000 0.003 0.000 1.212 124 F CB -0.915 38.105 39.000 0.033 0.000 0.975 124 F HN 0.170 nan 8.300 nan 0.000 0.476 125 C N 0.738 120.076 119.300 0.063 0.000 2.413 125 C HA -0.221 4.276 4.460 0.062 0.000 0.277 125 C C 2.751 177.660 174.990 -0.135 0.000 1.228 125 C CA 1.576 60.546 59.018 -0.080 0.000 1.731 125 C CB -1.395 26.414 27.740 0.115 0.000 2.042 125 C HN 0.603 nan 8.230 nan 0.000 0.468 126 Q N -0.108 119.657 119.800 -0.058 0.000 2.124 126 Q HA -0.186 4.191 4.340 0.062 0.000 0.202 126 Q C 2.384 178.327 176.000 -0.095 0.000 0.977 126 Q CA 1.769 57.536 55.803 -0.060 0.000 0.850 126 Q CB -0.328 28.393 28.738 -0.027 0.000 0.901 126 Q HN 0.649 nan 8.270 nan 0.000 0.429 127 S N -0.179 115.447 115.700 -0.123 0.000 2.453 127 S HA -0.048 4.459 4.470 0.062 0.000 0.231 127 S C 1.669 176.159 174.600 -0.184 0.000 1.005 127 S CA 0.530 58.651 58.200 -0.130 0.000 0.949 127 S CB 0.088 63.225 63.200 -0.106 0.000 0.774 127 S HN 0.255 nan 8.310 nan 0.000 0.510 128 I N 1.121 121.521 120.570 -0.283 0.000 2.703 128 I HA 0.079 4.286 4.170 0.062 0.000 0.259 128 I C 1.886 177.904 176.117 -0.165 0.000 1.151 128 I CA 0.726 61.860 61.300 -0.277 0.000 1.470 128 I CB -0.995 36.742 38.000 -0.437 0.000 1.112 128 I HN 0.327 nan 8.210 nan 0.000 0.437 129 I N 1.281 121.768 120.570 -0.138 0.000 2.676 129 I HA -0.206 4.001 4.170 0.062 0.000 0.259 129 I C 2.565 178.640 176.117 -0.069 0.000 1.194 129 I CA 1.179 62.427 61.300 -0.086 0.000 1.473 129 I CB -0.281 37.679 38.000 -0.067 0.000 1.096 129 I HN 0.224 nan 8.210 nan 0.000 0.443 130 S N 0.080 115.735 115.700 -0.075 0.000 2.428 130 S HA -0.129 4.379 4.470 0.062 0.000 0.230 130 S C 2.026 176.594 174.600 -0.053 0.000 1.014 130 S CA 1.218 59.384 58.200 -0.057 0.000 0.957 130 S CB -0.863 62.304 63.200 -0.054 0.000 0.784 130 S HN 0.560 nan 8.310 nan 0.000 0.499 131 T N 0.353 114.868 114.554 -0.066 0.000 3.014 131 T HA 0.308 4.695 4.350 0.062 0.000 0.263 131 T C 0.591 175.262 174.700 -0.049 0.000 1.078 131 T CA 0.400 62.465 62.100 -0.057 0.000 1.135 131 T CB -0.707 68.119 68.868 -0.069 0.000 0.895 131 T HN 0.474 nan 8.240 nan 0.000 0.480 132 L N 0.000 121.192 121.223 -0.051 0.000 2.949 132 L HA 0.000 4.377 4.340 0.062 0.000 0.249 132 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 132 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502