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 3d5c_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.272 177.300 -0.046 0.000 1.155 2 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 2 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 3 I N 0.791 121.333 120.570 -0.048 0.000 2.668 3 I HA 0.312 4.482 4.170 0.001 0.000 0.285 3 I C 0.626 176.722 176.117 -0.035 0.000 1.168 3 I CA -0.214 61.061 61.300 -0.042 0.000 1.424 3 I CB -0.006 37.967 38.000 -0.046 0.000 1.377 3 I HN 0.361 nan 8.210 nan 0.000 0.560 4 T N 3.715 118.250 114.554 -0.030 0.000 2.792 4 T HA 0.034 4.384 4.350 0.001 0.000 0.286 4 T C 1.299 175.985 174.700 -0.024 0.000 0.970 4 T CA -0.604 61.481 62.100 -0.025 0.000 1.187 4 T CB 0.779 69.635 68.868 -0.021 0.000 0.915 4 T HN 0.869 nan 8.240 nan 0.000 0.529 5 K N 3.755 124.142 120.400 -0.023 0.000 2.160 5 K HA -0.282 4.038 4.320 0.001 0.000 0.206 5 K C 1.677 178.267 176.600 -0.018 0.000 1.047 5 K CA 2.001 58.276 56.287 -0.021 0.000 0.930 5 K CB -0.527 31.962 32.500 -0.018 0.000 0.720 5 K HN 0.862 nan 8.250 nan 0.000 0.450 6 E N 1.143 121.333 120.200 -0.015 0.000 2.038 6 E HA -0.253 4.097 4.350 0.001 0.000 0.195 6 E C 2.064 178.657 176.600 -0.012 0.000 1.000 6 E CA 1.583 57.976 56.400 -0.012 0.000 0.803 6 E CB -0.108 29.586 29.700 -0.011 0.000 0.750 6 E HN 0.603 nan 8.360 nan 0.000 0.448 7 E N 0.349 120.540 120.200 -0.015 0.000 2.285 7 E HA -0.165 4.185 4.350 0.001 0.000 0.194 7 E C 2.078 178.666 176.600 -0.020 0.000 0.997 7 E CA 0.538 56.928 56.400 -0.015 0.000 0.845 7 E CB 0.041 29.730 29.700 -0.018 0.000 0.782 7 E HN 0.150 nan 8.360 nan 0.000 0.491 8 K N 0.315 120.700 120.400 -0.025 0.000 2.020 8 K HA -0.236 4.085 4.320 0.001 0.000 0.212 8 K C 2.245 178.831 176.600 -0.025 0.000 1.050 8 K CA 1.638 57.907 56.287 -0.030 0.000 0.929 8 K CB 0.040 32.522 32.500 -0.030 0.000 0.714 8 K HN 0.094 nan 8.250 nan 0.000 0.443 9 Q N 0.605 120.394 119.800 -0.018 0.000 2.119 9 Q HA -0.176 4.164 4.340 0.001 0.000 0.201 9 Q C 2.017 178.014 176.000 -0.006 0.000 0.972 9 Q CA 1.349 57.143 55.803 -0.014 0.000 0.847 9 Q CB -0.098 28.632 28.738 -0.012 0.000 0.903 9 Q HN 0.365 nan 8.270 nan 0.000 0.433 10 K N 0.361 120.760 120.400 -0.003 0.000 2.103 10 K HA -0.134 4.186 4.320 0.001 0.000 0.207 10 K C 1.967 178.583 176.600 0.026 0.000 1.048 10 K CA 1.247 57.539 56.287 0.009 0.000 0.930 10 K CB 0.114 32.617 32.500 0.006 0.000 0.716 10 K HN -0.008 nan 8.250 nan 0.000 0.444 11 V N 1.654 121.574 119.914 0.010 0.000 2.358 11 V HA -0.242 3.878 4.120 0.001 0.000 0.246 11 V C 2.276 178.402 176.094 0.054 0.000 1.047 11 V CA 1.697 64.005 62.300 0.014 0.000 1.035 11 V CB -0.338 31.448 31.823 -0.062 0.000 0.658 11 V HN 0.325 nan 8.190 nan 0.000 0.452 12 I N -0.179 120.401 120.570 0.016 0.000 2.163 12 I HA -0.290 3.880 4.170 0.001 0.000 0.243 12 I C 2.782 178.913 176.117 0.023 0.000 1.085 12 I CA 1.473 62.780 61.300 0.012 0.000 1.347 12 I CB -0.580 37.406 38.000 -0.023 0.000 1.044 12 I HN 0.356 nan 8.210 nan 0.000 0.408 13 Q N 0.624 120.434 119.800 0.017 0.000 2.061 13 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 13 Q C 2.090 178.111 176.000 0.034 0.000 0.984 13 Q CA 1.353 57.160 55.803 0.007 0.000 0.846 13 Q CB -0.474 28.267 28.738 0.006 0.000 0.902 13 Q HN 0.519 nan 8.270 nan 0.000 0.421 14 E N -0.501 119.759 120.200 0.100 0.000 2.265 14 E HA -0.068 4.283 4.350 0.001 0.000 0.196 14 E C -0.188 176.503 176.600 0.151 0.000 0.996 14 E CA 0.529 57.020 56.400 0.152 0.000 0.832 14 E CB 0.112 29.975 29.700 0.272 0.000 0.756 14 E HN 0.162 nan 8.360 nan 0.000 0.491 15 F N -0.190 119.732 119.950 -0.048 0.000 2.686 15 F HA 0.459 4.986 4.527 0.000 0.000 0.365 15 F C -0.114 175.643 175.800 -0.072 0.000 1.196 15 F CA -0.579 57.391 58.000 -0.049 0.000 1.198 15 F CB 1.265 40.240 39.000 -0.042 0.000 1.454 15 F HN -0.225 nan 8.300 nan 0.000 0.539 16 A N 1.936 124.740 122.820 -0.026 0.000 2.608 16 A HA 0.677 4.998 4.320 0.001 0.000 0.292 16 A C 0.140 177.666 177.584 -0.097 0.000 1.066 16 A CA -0.943 51.033 52.037 -0.101 0.000 0.676 16 A CB 1.410 20.294 19.000 -0.193 0.000 1.277 16 A HN 0.402 nan 8.150 nan 0.000 0.413 17 R N 0.218 120.668 120.500 -0.083 0.000 2.334 17 R HA 0.367 4.708 4.340 0.001 0.000 0.216 17 R C -0.439 176.012 176.300 0.252 0.000 0.905 17 R CA 0.572 56.729 56.100 0.096 0.000 1.064 17 R CB -0.619 29.806 30.300 0.208 0.000 1.046 17 R HN 1.092 nan 8.270 nan 0.000 0.508 18 F N -2.290 117.664 119.950 0.006 0.000 2.793 18 F HA 0.555 5.083 4.527 0.001 0.000 0.316 18 F C -3.240 172.566 175.800 0.010 0.000 1.147 18 F CA -2.839 55.165 58.000 0.006 0.000 0.930 18 F CB 0.172 39.176 39.000 0.007 0.000 1.277 18 F HN -0.308 nan 8.300 nan 0.000 0.443 19 P HA 0.355 nan 4.420 nan 0.000 0.265 19 P C 0.722 178.066 177.300 0.072 0.000 1.187 19 P CA 1.999 65.141 63.100 0.070 0.000 0.766 19 P CB 0.754 32.521 31.700 0.112 0.000 0.820 20 G N 2.962 111.750 108.800 -0.019 0.000 4.269 20 G HA2 -0.348 3.612 3.960 0.001 0.000 0.290 20 G HA3 -0.348 3.612 3.960 0.001 0.000 0.290 20 G C 0.340 175.134 174.900 -0.176 0.000 1.570 20 G CA 0.460 45.550 45.100 -0.016 0.000 1.072 20 G HN 0.686 nan 8.290 nan 0.000 0.681 21 D N 1.393 121.571 120.400 -0.369 0.000 2.730 21 D HA -0.148 4.492 4.640 0.001 0.000 0.227 21 D C 1.192 177.354 176.300 -0.230 0.000 1.196 21 D CA 2.252 55.881 54.000 -0.618 0.000 0.620 21 D CB -1.403 38.651 40.800 -1.243 0.000 1.012 21 D HN 1.525 nan 8.370 nan 0.000 0.411 22 T N -0.875 113.627 114.554 -0.086 0.000 4.320 22 T HA 0.506 4.856 4.350 0.001 0.000 0.221 22 T C 0.723 175.410 174.700 -0.022 0.000 0.896 22 T CA 0.077 62.150 62.100 -0.045 0.000 0.928 22 T CB 0.192 69.050 68.868 -0.016 0.000 1.369 22 T HN 0.747 nan 8.240 nan 0.000 0.836 23 G N -0.369 108.413 108.800 -0.030 0.000 1.980 23 G HA2 0.393 4.353 3.960 0.001 0.000 0.198 23 G HA3 0.393 4.353 3.960 0.001 0.000 0.198 23 G C -0.952 173.957 174.900 0.014 0.000 1.587 23 G CA -0.372 44.727 45.100 -0.003 0.000 0.975 23 G HN 0.815 nan 8.290 nan 0.000 0.682 24 S N 0.600 116.310 115.700 0.016 0.000 2.608 24 S HA 0.651 5.121 4.470 0.001 0.000 0.285 24 S C 1.564 176.196 174.600 0.052 0.000 1.108 24 S CA 0.987 59.215 58.200 0.046 0.000 0.858 24 S CB 0.752 63.979 63.200 0.046 0.000 1.077 24 S HN 2.134 nan 8.310 nan 0.000 0.450 25 T N 1.526 116.129 114.554 0.082 0.000 2.624 25 T HA -0.191 4.160 4.350 0.001 0.000 0.268 25 T C 1.408 176.166 174.700 0.096 0.000 1.041 25 T CA 1.994 64.154 62.100 0.101 0.000 1.159 25 T CB -0.868 68.108 68.868 0.181 0.000 0.863 25 T HN 0.681 nan 8.240 nan 0.000 0.434 26 E N 1.093 121.359 120.200 0.110 0.000 2.033 26 E HA -0.107 4.243 4.350 0.001 0.000 0.199 26 E C 2.594 179.263 176.600 0.114 0.000 1.011 26 E CA 1.335 57.812 56.400 0.129 0.000 0.815 26 E CB -1.064 28.715 29.700 0.131 0.000 0.755 26 E HN 0.512 nan 8.360 nan 0.000 0.451 27 V N 1.919 121.878 119.914 0.075 0.000 2.220 27 V HA -0.319 3.802 4.120 0.001 0.000 0.246 27 V C 2.572 178.664 176.094 -0.004 0.000 1.049 27 V CA 2.301 64.623 62.300 0.036 0.000 1.003 27 V CB -0.859 30.963 31.823 -0.002 0.000 0.634 27 V HN 0.284 nan 8.190 nan 0.000 0.444 28 Q N -0.430 119.371 119.800 0.001 0.000 2.133 28 Q HA -0.227 4.113 4.340 0.001 0.000 0.208 28 Q C 2.288 178.273 176.000 -0.025 0.000 0.991 28 Q CA 2.171 57.967 55.803 -0.013 0.000 0.867 28 Q CB -0.597 28.140 28.738 -0.002 0.000 0.911 28 Q HN 0.569 nan 8.270 nan 0.000 0.417 29 V N 1.152 121.060 119.914 -0.010 0.000 2.220 29 V HA -0.321 3.800 4.120 0.001 0.000 0.246 29 V C 2.348 178.385 176.094 -0.095 0.000 1.049 29 V CA 1.988 64.271 62.300 -0.028 0.000 1.003 29 V CB -1.166 30.659 31.823 0.003 0.000 0.634 29 V HN 0.478 nan 8.190 nan 0.000 0.444 30 A N -0.444 122.282 122.820 -0.156 0.000 1.986 30 A HA -0.228 4.092 4.320 0.001 0.000 0.220 30 A C 2.128 179.573 177.584 -0.232 0.000 1.171 30 A CA 2.328 54.164 52.037 -0.335 0.000 0.640 30 A CB -0.576 18.043 19.000 -0.635 0.000 0.811 30 A HN 0.492 nan 8.150 nan 0.000 0.451 31 L N -0.362 120.777 121.223 -0.140 0.000 1.961 31 L HA -0.045 4.295 4.340 0.001 0.000 0.209 31 L C 2.260 179.078 176.870 -0.087 0.000 1.075 31 L CA 1.870 56.649 54.840 -0.101 0.000 0.749 31 L CB -0.778 41.242 42.059 -0.066 0.000 0.890 31 L HN 0.360 nan 8.230 nan 0.000 0.433 32 L N -0.478 120.704 121.223 -0.068 0.000 2.129 32 L HA -0.257 4.084 4.340 0.001 0.000 0.212 32 L C 2.360 179.190 176.870 -0.067 0.000 1.087 32 L CA 1.677 56.483 54.840 -0.057 0.000 0.757 32 L CB -1.119 40.916 42.059 -0.040 0.000 0.896 32 L HN 0.414 nan 8.230 nan 0.000 0.434 33 T N 0.215 114.716 114.554 -0.087 0.000 2.635 33 T HA -0.248 4.102 4.350 0.001 0.000 0.267 33 T C 1.795 176.441 174.700 -0.090 0.000 1.040 33 T CA 1.765 63.808 62.100 -0.095 0.000 1.156 33 T CB -0.302 68.485 68.868 -0.134 0.000 0.863 33 T HN 0.163 nan 8.240 nan 0.000 0.430 34 L N 1.207 122.370 121.223 -0.101 0.000 1.976 34 L HA 0.022 4.362 4.340 0.001 0.000 0.209 34 L C 2.530 179.360 176.870 -0.066 0.000 1.071 34 L CA 1.867 56.655 54.840 -0.086 0.000 0.746 34 L CB -0.581 41.424 42.059 -0.091 0.000 0.890 34 L HN 0.059 nan 8.230 nan 0.000 0.432 35 R N -0.576 119.886 120.500 -0.064 0.000 2.159 35 R HA -0.150 4.190 4.340 0.001 0.000 0.237 35 R C 2.233 178.502 176.300 -0.052 0.000 1.131 35 R CA 1.750 57.816 56.100 -0.056 0.000 0.982 35 R CB -0.338 29.930 30.300 -0.054 0.000 0.868 35 R HN 0.519 nan 8.270 nan 0.000 0.453 36 I N 0.248 120.787 120.570 -0.053 0.000 2.353 36 I HA -0.222 3.948 4.170 0.001 0.000 0.248 36 I C 1.676 177.765 176.117 -0.046 0.000 1.119 36 I CA 1.226 62.496 61.300 -0.050 0.000 1.417 36 I CB -0.307 37.663 38.000 -0.050 0.000 1.078 36 I HN 0.319 nan 8.210 nan 0.000 0.421 37 N N 0.490 119.162 118.700 -0.047 0.000 2.142 37 N HA -0.133 4.607 4.740 0.001 0.000 0.186 37 N C 1.983 177.476 175.510 -0.029 0.000 1.023 37 N CA 0.829 53.856 53.050 -0.039 0.000 0.852 37 N CB 0.001 38.462 38.487 -0.044 0.000 0.998 37 N HN 0.284 nan 8.380 nan 0.000 0.424 38 R N 0.970 121.451 120.500 -0.032 0.000 2.062 38 R HA -0.047 4.294 4.340 0.001 0.000 0.231 38 R C 2.281 178.580 176.300 -0.002 0.000 1.136 38 R CA 0.677 56.764 56.100 -0.023 0.000 0.948 38 R CB -0.612 29.665 30.300 -0.039 0.000 0.845 38 R HN 0.237 nan 8.270 nan 0.000 0.430 39 L N 1.014 122.229 121.223 -0.013 0.000 2.043 39 L HA -0.243 4.098 4.340 0.001 0.000 0.212 39 L C 2.324 179.217 176.870 0.039 0.000 1.075 39 L CA 1.857 56.707 54.840 0.016 0.000 0.752 39 L CB -0.949 41.099 42.059 -0.019 0.000 0.891 39 L HN 0.199 nan 8.230 nan 0.000 0.432 40 S N -0.158 115.538 115.700 -0.007 0.000 2.365 40 S HA -0.308 4.162 4.470 0.001 0.000 0.221 40 S C 1.897 176.500 174.600 0.004 0.000 1.037 40 S CA 1.987 60.177 58.200 -0.017 0.000 1.060 40 S CB -0.325 62.859 63.200 -0.026 0.000 0.974 40 S HN 0.611 nan 8.310 nan 0.000 0.427 41 E N 0.389 120.595 120.200 0.010 0.000 2.114 41 E HA -0.274 4.076 4.350 0.001 0.000 0.199 41 E C 1.813 178.432 176.600 0.031 0.000 1.008 41 E CA 2.403 58.812 56.400 0.015 0.000 0.810 41 E CB -0.847 28.860 29.700 0.012 0.000 0.739 41 E HN 0.830 nan 8.360 nan 0.000 0.456 42 H N -0.123 118.913 119.070 -0.057 0.000 2.352 42 H HA -0.043 4.513 4.556 0.000 0.000 0.299 42 H C 1.891 177.198 175.328 -0.035 0.000 1.097 42 H CA 2.192 58.184 56.048 -0.093 0.000 1.311 42 H CB -0.298 29.392 29.762 -0.121 0.000 1.377 42 H HN 0.268 nan 8.280 nan 0.000 0.504 43 L N -0.266 120.883 121.223 -0.124 0.000 2.217 43 L HA -0.092 4.249 4.340 0.001 0.000 0.211 43 L C 2.381 179.211 176.870 -0.066 0.000 1.107 43 L CA 0.964 55.729 54.840 -0.126 0.000 0.783 43 L CB -0.312 41.736 42.059 -0.018 0.000 0.919 43 L HN 0.175 nan 8.230 nan 0.000 0.442 44 K N 0.221 120.600 120.400 -0.035 0.000 2.074 44 K HA -0.191 4.129 4.320 0.001 0.000 0.209 44 K C 1.907 178.502 176.600 -0.009 0.000 1.048 44 K CA 1.896 58.176 56.287 -0.013 0.000 0.926 44 K CB -0.350 32.148 32.500 -0.003 0.000 0.713 44 K HN 0.389 nan 8.250 nan 0.000 0.444 45 V N -3.217 116.700 119.914 0.005 0.000 2.949 45 V HA 0.117 4.238 4.120 0.001 0.000 0.245 45 V C 0.250 176.372 176.094 0.047 0.000 1.086 45 V CA 0.405 62.734 62.300 0.049 0.000 1.097 45 V CB -0.330 31.564 31.823 0.119 0.000 0.762 45 V HN 0.092 nan 8.190 nan 0.000 0.470 46 H N 1.565 120.492 119.070 -0.239 0.000 2.726 46 H HA 0.487 5.043 4.556 0.000 0.000 0.244 46 H C 0.640 175.825 175.328 -0.239 0.000 1.669 46 H CA -0.343 55.538 56.048 -0.279 0.000 1.293 46 H CB 0.409 29.857 29.762 -0.524 0.000 1.640 46 H HN 0.419 nan 8.280 nan 0.000 0.553 47 K N 0.991 121.326 120.400 -0.108 0.000 2.522 47 K HA 0.043 4.364 4.320 0.001 0.000 0.194 47 K C 0.998 177.463 176.600 -0.225 0.000 1.026 47 K CA 0.331 56.547 56.287 -0.119 0.000 1.119 47 K CB 0.487 32.945 32.500 -0.070 0.000 0.856 47 K HN 0.187 nan 8.250 nan 0.000 0.513 48 K N -0.005 120.252 120.400 -0.239 0.000 2.425 48 K HA 0.019 4.339 4.320 0.001 0.000 0.201 48 K C 0.022 176.451 176.600 -0.284 0.000 1.128 48 K CA 0.154 56.277 56.287 -0.274 0.000 1.000 48 K CB 0.614 33.049 32.500 -0.108 0.000 0.961 48 K HN -0.004 nan 8.250 nan 0.000 0.555 49 D N 2.240 122.554 120.400 -0.143 0.000 2.551 49 D HA -0.007 4.634 4.640 0.001 0.000 0.223 49 D C 0.892 177.225 176.300 0.054 0.000 1.144 49 D CA 0.136 54.169 54.000 0.055 0.000 1.025 49 D CB -0.021 40.896 40.800 0.195 0.000 1.085 49 D HN 0.149 nan 8.370 nan 0.000 0.506 50 H N 1.181 120.366 119.070 0.191 0.000 2.423 50 H HA -0.100 4.457 4.556 0.001 0.000 0.297 50 H C 1.081 176.484 175.328 0.125 0.000 1.075 50 H CA 1.014 57.128 56.048 0.110 0.000 1.342 50 H CB 0.146 29.899 29.762 -0.016 0.000 1.395 50 H HN 0.554 nan 8.280 nan 0.000 0.530 51 H N 0.308 119.502 119.070 0.206 0.000 2.421 51 H HA -0.057 4.500 4.556 0.000 0.000 0.298 51 H C 2.353 177.759 175.328 0.131 0.000 1.087 51 H CA 1.412 57.547 56.048 0.144 0.000 1.330 51 H CB 0.163 29.990 29.762 0.109 0.000 1.388 51 H HN 0.145 nan 8.280 nan 0.000 0.526 52 S N -1.022 114.837 115.700 0.266 0.000 2.414 52 S HA -0.138 4.332 4.470 0.001 0.000 0.227 52 S C 1.818 176.515 174.600 0.162 0.000 1.022 52 S CA 0.878 59.189 58.200 0.186 0.000 0.958 52 S CB -0.172 63.160 63.200 0.219 0.000 0.797 52 S HN 0.589 nan 8.310 nan 0.000 0.493 53 H N 1.778 120.907 119.070 0.099 0.000 2.352 53 H HA 0.018 4.575 4.556 0.001 0.000 0.299 53 H C 2.544 177.903 175.328 0.052 0.000 1.097 53 H CA 1.494 57.582 56.048 0.067 0.000 1.311 53 H CB 0.064 29.867 29.762 0.067 0.000 1.377 53 H HN 0.002 nan 8.280 nan 0.000 0.504 54 R N 0.399 121.035 120.500 0.228 0.000 2.119 54 R HA -0.129 4.211 4.340 0.001 0.000 0.246 54 R C 2.397 178.748 176.300 0.083 0.000 1.146 54 R CA 1.611 57.790 56.100 0.131 0.000 0.962 54 R CB -1.067 29.275 30.300 0.069 0.000 0.863 54 R HN 0.558 nan 8.270 nan 0.000 0.442 55 G N 0.929 109.770 108.800 0.069 0.000 2.394 55 G HA2 -0.232 3.729 3.960 0.001 0.000 0.215 55 G HA3 -0.232 3.729 3.960 0.001 0.000 0.215 55 G C 1.504 176.406 174.900 0.003 0.000 1.165 55 G CA 0.546 45.666 45.100 0.033 0.000 0.784 55 G HN 0.340 nan 8.290 nan 0.000 0.535 56 L N 0.835 122.042 121.223 -0.027 0.000 1.978 56 L HA -0.125 4.215 4.340 0.001 0.000 0.218 56 L C 2.758 179.589 176.870 -0.065 0.000 1.075 56 L CA 1.727 56.514 54.840 -0.088 0.000 0.767 56 L CB -0.668 41.253 42.059 -0.230 0.000 0.890 56 L HN 0.230 nan 8.230 nan 0.000 0.434 57 L N -1.542 119.657 121.223 -0.040 0.000 2.043 57 L HA -0.311 4.030 4.340 0.001 0.000 0.212 57 L C 2.643 179.518 176.870 0.009 0.000 1.075 57 L CA 2.030 56.874 54.840 0.006 0.000 0.752 57 L CB -0.561 41.539 42.059 0.068 0.000 0.891 57 L HN 0.418 nan 8.230 nan 0.000 0.432 58 M N -1.110 118.497 119.600 0.012 0.000 2.065 58 M HA -0.277 4.204 4.480 0.001 0.000 0.259 58 M C 2.467 178.767 176.300 0.001 0.000 1.071 58 M CA 1.993 57.299 55.300 0.010 0.000 1.109 58 M CB -0.392 32.215 32.600 0.012 0.000 1.313 58 M HN 0.235 nan 8.290 nan 0.000 0.408 59 M N -0.400 119.195 119.600 -0.008 0.000 2.106 59 M HA -0.204 4.277 4.480 0.001 0.000 0.259 59 M C 2.070 178.361 176.300 -0.014 0.000 1.068 59 M CA 1.379 56.671 55.300 -0.015 0.000 1.100 59 M CB -0.549 32.036 32.600 -0.025 0.000 1.351 59 M HN 0.131 nan 8.290 nan 0.000 0.404 60 V N -0.032 119.871 119.914 -0.017 0.000 2.515 60 V HA -0.159 3.962 4.120 0.001 0.000 0.250 60 V C 2.496 178.592 176.094 0.004 0.000 1.058 60 V CA 1.916 64.210 62.300 -0.011 0.000 1.064 60 V CB -1.687 30.126 31.823 -0.017 0.000 0.675 60 V HN 0.637 nan 8.190 nan 0.000 0.461 61 G N -0.539 108.265 108.800 0.007 0.000 2.453 61 G HA2 -0.359 3.601 3.960 0.001 0.000 0.215 61 G HA3 -0.359 3.601 3.960 0.001 0.000 0.215 61 G C 1.498 176.408 174.900 0.018 0.000 1.201 61 G CA 1.098 46.207 45.100 0.015 0.000 0.784 61 G HN 0.478 nan 8.290 nan 0.000 0.545 62 Q N 0.377 120.183 119.800 0.011 0.000 2.096 62 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 62 Q C 2.472 178.484 176.000 0.020 0.000 0.982 62 Q CA 1.896 57.706 55.803 0.012 0.000 0.850 62 Q CB -0.410 28.329 28.738 0.002 0.000 0.901 62 Q HN 0.536 nan 8.270 nan 0.000 0.422 63 R N -0.123 120.386 120.500 0.014 0.000 2.134 63 R HA -0.274 4.066 4.340 0.001 0.000 0.248 63 R C 2.349 178.677 176.300 0.046 0.000 1.143 63 R CA 2.101 58.213 56.100 0.020 0.000 0.957 63 R CB -0.321 29.982 30.300 0.005 0.000 0.867 63 R HN 0.330 nan 8.270 nan 0.000 0.441 64 R N -0.046 120.482 120.500 0.047 0.000 2.062 64 R HA -0.152 4.189 4.340 0.001 0.000 0.231 64 R C 2.276 178.622 176.300 0.077 0.000 1.136 64 R CA 1.649 57.789 56.100 0.066 0.000 0.948 64 R CB -0.220 30.111 30.300 0.051 0.000 0.845 64 R HN 0.069 nan 8.270 nan 0.000 0.430 65 R N 0.484 121.019 120.500 0.058 0.000 2.159 65 R HA -0.197 4.143 4.340 0.001 0.000 0.249 65 R C 2.169 178.526 176.300 0.095 0.000 1.136 65 R CA 1.901 58.038 56.100 0.061 0.000 0.951 65 R CB -1.074 29.246 30.300 0.033 0.000 0.876 65 R HN 0.221 nan 8.270 nan 0.000 0.440 66 L N -0.080 121.198 121.223 0.092 0.000 1.976 66 L HA -0.136 4.205 4.340 0.001 0.000 0.209 66 L C 2.291 179.286 176.870 0.209 0.000 1.071 66 L CA 1.640 56.561 54.840 0.135 0.000 0.746 66 L CB -0.887 41.230 42.059 0.097 0.000 0.890 66 L HN 0.147 nan 8.230 nan 0.000 0.432 67 L N -1.360 119.981 121.223 0.198 0.000 2.051 67 L HA -0.270 4.070 4.340 0.001 0.000 0.214 67 L C 2.848 179.850 176.870 0.220 0.000 1.076 67 L CA 1.039 56.066 54.840 0.310 0.000 0.758 67 L CB -0.668 41.594 42.059 0.339 0.000 0.890 67 L HN 0.272 nan 8.230 nan 0.000 0.433 68 R N -0.256 120.328 120.500 0.140 0.000 2.148 68 R HA -0.271 4.070 4.340 0.001 0.000 0.230 68 R C 2.268 178.607 176.300 0.065 0.000 1.120 68 R CA 2.481 58.620 56.100 0.066 0.000 0.902 68 R CB -1.273 29.075 30.300 0.080 0.000 0.839 68 R HN 0.336 nan 8.270 nan 0.000 0.431 69 Y N 1.428 121.736 120.300 0.013 0.000 2.114 69 Y HA -0.289 4.261 4.550 0.001 0.000 0.282 69 Y C 2.289 178.201 175.900 0.019 0.000 1.165 69 Y CA 1.824 59.932 58.100 0.013 0.000 1.148 69 Y CB -0.536 37.939 38.460 0.025 0.000 0.972 69 Y HN 0.075 nan 8.280 nan 0.000 0.504 70 L N 0.821 122.124 121.223 0.133 0.000 1.989 70 L HA -0.260 4.080 4.340 0.001 0.000 0.211 70 L C 2.625 179.468 176.870 -0.045 0.000 1.071 70 L CA 2.475 57.367 54.840 0.087 0.000 0.749 70 L CB -1.210 41.019 42.059 0.284 0.000 0.890 70 L HN 0.506 nan 8.230 nan 0.000 0.431 71 Q N -0.715 118.993 119.800 -0.154 0.000 2.016 71 Q HA -0.268 4.073 4.340 0.001 0.000 0.200 71 Q C 2.487 178.321 176.000 -0.277 0.000 0.978 71 Q CA 1.727 57.272 55.803 -0.430 0.000 0.833 71 Q CB -0.270 27.880 28.738 -0.980 0.000 0.895 71 Q HN 0.475 nan 8.270 nan 0.000 0.427 72 R N -0.049 120.306 120.500 -0.241 0.000 2.139 72 R HA -0.230 4.110 4.340 0.001 0.000 0.243 72 R C 1.857 178.023 176.300 -0.222 0.000 1.145 72 R CA 1.827 57.809 56.100 -0.195 0.000 0.976 72 R CB 0.012 30.224 30.300 -0.148 0.000 0.866 72 R HN 0.232 nan 8.270 nan 0.000 0.449 73 E N 0.477 120.485 120.200 -0.321 0.000 2.021 73 E HA -0.080 4.270 4.350 0.001 0.000 0.191 73 E C -0.362 176.136 176.600 -0.171 0.000 0.971 73 E CA 1.291 57.498 56.400 -0.322 0.000 0.825 73 E CB 0.161 29.525 29.700 -0.559 0.000 0.788 73 E HN 0.136 nan 8.360 nan 0.000 0.460 74 D N -0.027 120.298 120.400 -0.126 0.000 2.438 74 D HA 0.190 4.830 4.640 0.001 0.000 0.257 74 D C -2.121 174.173 176.300 -0.009 0.000 1.148 74 D CA -2.264 51.708 54.000 -0.048 0.000 0.902 74 D CB 1.404 42.198 40.800 -0.010 0.000 1.062 74 D HN 0.007 nan 8.370 nan 0.000 0.518 75 P HA -0.120 nan 4.420 nan 0.000 0.231 75 P C 0.845 178.186 177.300 0.070 0.000 1.158 75 P CA 0.569 63.656 63.100 -0.022 0.000 0.763 75 P CB 0.794 32.459 31.700 -0.058 0.000 0.805 76 E N 1.489 121.723 120.200 0.057 0.000 2.030 76 E HA -0.120 4.231 4.350 0.001 0.000 0.189 76 E C 2.284 178.932 176.600 0.080 0.000 0.974 76 E CA 1.068 57.503 56.400 0.058 0.000 0.807 76 E CB -0.499 29.219 29.700 0.031 0.000 0.771 76 E HN 0.190 nan 8.360 nan 0.000 0.451 77 R N -0.596 119.952 120.500 0.079 0.000 2.235 77 R HA -0.087 4.254 4.340 0.001 0.000 0.213 77 R C 2.217 178.578 176.300 0.102 0.000 1.059 77 R CA 1.173 57.316 56.100 0.071 0.000 0.997 77 R CB -0.871 29.464 30.300 0.058 0.000 0.884 77 R HN 0.257 nan 8.270 nan 0.000 0.462 78 Y N 2.112 122.422 120.300 0.015 0.000 2.274 78 Y HA -0.159 4.391 4.550 0.001 0.000 0.290 78 Y C 2.406 178.321 175.900 0.024 0.000 1.145 78 Y CA 1.589 59.703 58.100 0.023 0.000 1.203 78 Y CB -0.023 38.443 38.460 0.011 0.000 0.984 78 Y HN -0.003 nan 8.280 nan 0.000 0.533 79 R N 0.804 121.400 120.500 0.160 0.000 2.148 79 R HA -0.032 4.308 4.340 0.001 0.000 0.227 79 R C 2.012 178.306 176.300 -0.011 0.000 1.103 79 R CA 1.404 57.550 56.100 0.077 0.000 0.983 79 R CB -0.710 29.649 30.300 0.098 0.000 0.874 79 R HN 0.405 nan 8.270 nan 0.000 0.451 80 A N -0.116 122.698 122.820 -0.009 0.000 1.943 80 A HA 0.055 4.375 4.320 0.001 0.000 0.213 80 A C 1.889 179.458 177.584 -0.025 0.000 1.181 80 A CA 0.705 52.731 52.037 -0.017 0.000 0.653 80 A CB -0.476 18.516 19.000 -0.014 0.000 0.833 80 A HN 0.321 nan 8.150 nan 0.000 0.451 81 L N 0.130 121.327 121.223 -0.042 0.000 2.017 81 L HA -0.107 4.233 4.340 0.001 0.000 0.208 81 L C 2.117 178.955 176.870 -0.053 0.000 1.073 81 L CA 1.691 56.529 54.840 -0.003 0.000 0.745 81 L CB -0.376 41.666 42.059 -0.029 0.000 0.894 81 L HN 0.454 nan 8.230 nan 0.000 0.432 82 I N -0.305 120.149 120.570 -0.193 0.000 2.335 82 I HA -0.301 3.869 4.170 0.001 0.000 0.251 82 I C 2.243 178.318 176.117 -0.070 0.000 1.129 82 I CA 1.941 63.133 61.300 -0.179 0.000 1.402 82 I CB -0.435 37.406 38.000 -0.265 0.000 1.069 82 I HN 0.601 nan 8.210 nan 0.000 0.424 83 E N 0.632 120.808 120.200 -0.041 0.000 2.371 83 E HA -0.149 4.201 4.350 0.001 0.000 0.194 83 E C 1.673 178.288 176.600 0.025 0.000 1.012 83 E CA 0.452 56.848 56.400 -0.008 0.000 0.860 83 E CB 0.168 29.864 29.700 -0.006 0.000 0.811 83 E HN 0.476 nan 8.360 nan 0.000 0.502 84 K N -0.317 120.122 120.400 0.065 0.000 2.374 84 K HA 0.162 4.482 4.320 0.001 0.000 0.196 84 K C 1.146 177.844 176.600 0.163 0.000 1.023 84 K CA 0.074 56.459 56.287 0.164 0.000 1.103 84 K CB 0.698 33.357 32.500 0.266 0.000 0.848 84 K HN 0.140 nan 8.250 nan 0.000 0.528 85 L N -0.669 120.584 121.223 0.049 0.000 3.217 85 L HA 0.228 4.569 4.340 0.001 0.000 0.288 85 L C 0.208 177.056 176.870 -0.036 0.000 1.202 85 L CA -0.303 54.518 54.840 -0.032 0.000 1.027 85 L CB 1.171 43.181 42.059 -0.082 0.000 1.427 85 L HN 0.206 nan 8.230 nan 0.000 0.600 86 G N 2.745 111.533 108.800 -0.021 0.000 2.330 86 G HA2 -0.235 3.725 3.960 0.001 0.000 0.239 86 G HA3 -0.235 3.725 3.960 0.001 0.000 0.239 86 G C -0.297 174.585 174.900 -0.029 0.000 0.818 86 G CA 0.767 45.855 45.100 -0.021 0.000 1.189 86 G HN 0.419 nan 8.290 nan 0.000 0.337 87 I N -2.707 117.843 120.570 -0.033 0.000 3.493 87 I HA 0.822 4.993 4.170 0.001 0.000 0.315 87 I C 0.466 176.574 176.117 -0.016 0.000 1.202 87 I CA -1.806 59.477 61.300 -0.029 0.000 0.943 87 I CB 1.327 39.302 38.000 -0.042 0.000 1.349 87 I HN 0.198 nan 8.210 nan 0.000 0.480 88 R N 1.129 121.630 120.500 0.002 0.000 3.084 88 R HA -0.089 4.252 4.340 0.001 0.000 0.258 88 R C -0.333 175.979 176.300 0.021 0.000 0.914 88 R CA 0.749 56.864 56.100 0.025 0.000 0.646 88 R CB -2.017 28.308 30.300 0.041 0.000 1.330 88 R HN 1.132 nan 8.270 nan 0.000 0.465 89 G N 0.000 108.810 108.800 0.017 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 89 G CA 0.000 45.108 45.100 0.014 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925