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 2pen_1_D DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.002 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 3 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 4 K N 0.933 121.417 120.400 0.140 0.000 2.211 4 K HA -0.107 4.212 4.320 -0.001 0.000 0.203 4 K C 2.000 178.646 176.600 0.078 0.000 1.050 4 K CA 0.741 57.083 56.287 0.091 0.000 0.945 4 K CB 0.083 32.612 32.500 0.048 0.000 0.732 4 K HN 0.317 nan 8.250 nan 0.000 0.451 5 K N 1.306 121.757 120.400 0.084 0.000 2.002 5 K HA -0.120 4.199 4.320 -0.001 0.000 0.209 5 K C 2.075 178.708 176.600 0.055 0.000 1.048 5 K CA 1.147 57.471 56.287 0.062 0.000 0.930 5 K CB -0.049 32.488 32.500 0.061 0.000 0.714 5 K HN -0.107 nan 8.250 nan 0.000 0.438 6 V N 1.399 121.355 119.914 0.070 0.000 2.295 6 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 6 V C 2.456 178.562 176.094 0.020 0.000 1.049 6 V CA 1.951 64.267 62.300 0.027 0.000 1.024 6 V CB -0.660 31.156 31.823 -0.012 0.000 0.648 6 V HN 0.487 nan 8.190 nan 0.000 0.447 7 A N 0.098 122.946 122.820 0.047 0.000 1.917 7 A HA -0.308 4.011 4.320 -0.001 0.000 0.219 7 A C 2.432 180.034 177.584 0.029 0.000 1.182 7 A CA 3.017 55.077 52.037 0.038 0.000 0.633 7 A CB -0.731 18.304 19.000 0.058 0.000 0.819 7 A HN 0.565 nan 8.150 nan 0.000 0.448 8 K N -0.194 120.226 120.400 0.032 0.000 2.031 8 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 8 K C 1.831 178.444 176.600 0.021 0.000 1.049 8 K CA 1.610 57.913 56.287 0.027 0.000 0.939 8 K CB -0.802 31.714 32.500 0.028 0.000 0.717 8 K HN 0.723 nan 8.250 nan 0.000 0.438 9 E N 0.037 120.247 120.200 0.017 0.000 2.085 9 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 9 E C 2.349 178.952 176.600 0.005 0.000 0.994 9 E CA 1.771 58.177 56.400 0.010 0.000 0.801 9 E CB -0.204 29.498 29.700 0.004 0.000 0.743 9 E HN 0.616 nan 8.360 nan 0.000 0.453 10 T N 0.859 115.413 114.554 0.000 0.000 2.614 10 T HA -0.204 4.145 4.350 -0.001 0.000 0.263 10 T C 2.046 176.751 174.700 0.009 0.000 1.055 10 T CA 1.383 63.480 62.100 -0.006 0.000 1.162 10 T CB -0.464 68.396 68.868 -0.014 0.000 0.863 10 T HN 0.282 nan 8.240 nan 0.000 0.414 11 A N 1.093 123.924 122.820 0.018 0.000 1.927 11 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 11 A C 2.321 179.926 177.584 0.035 0.000 1.185 11 A CA 1.732 53.786 52.037 0.028 0.000 0.639 11 A CB -1.045 17.972 19.000 0.028 0.000 0.820 11 A HN 0.556 nan 8.150 nan 0.000 0.451 12 I N -1.019 119.569 120.570 0.030 0.000 2.226 12 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 12 I C 2.657 178.800 176.117 0.043 0.000 1.100 12 I CA 1.761 63.082 61.300 0.035 0.000 1.374 12 I CB -0.505 37.513 38.000 0.029 0.000 1.057 12 I HN 0.276 nan 8.210 nan 0.000 0.413 13 T N 1.131 115.705 114.554 0.033 0.000 2.708 13 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 13 T C 1.961 176.708 174.700 0.079 0.000 1.037 13 T CA 1.206 63.328 62.100 0.037 0.000 1.146 13 T CB -0.294 68.574 68.868 -0.000 0.000 0.865 13 T HN 0.232 nan 8.240 nan 0.000 0.435 14 L N 0.979 122.243 121.223 0.068 0.000 2.127 14 L HA -0.192 4.147 4.340 -0.001 0.000 0.211 14 L C 2.864 179.816 176.870 0.136 0.000 1.089 14 L CA 1.506 56.415 54.840 0.114 0.000 0.757 14 L CB -0.559 41.548 42.059 0.079 0.000 0.899 14 L HN 0.427 nan 8.230 nan 0.000 0.434 15 Q N -0.420 119.437 119.800 0.095 0.000 2.079 15 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 15 Q C 2.236 178.291 176.000 0.091 0.000 0.974 15 Q CA 1.924 57.777 55.803 0.083 0.000 0.840 15 Q CB 0.142 28.917 28.738 0.062 0.000 0.898 15 Q HN 0.406 nan 8.270 nan 0.000 0.430 16 S N -0.144 115.614 115.700 0.097 0.000 2.368 16 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 16 S C 1.515 176.194 174.600 0.130 0.000 1.029 16 S CA 1.083 59.335 58.200 0.087 0.000 0.988 16 S CB -0.470 62.772 63.200 0.069 0.000 0.838 16 S HN 0.515 nan 8.310 nan 0.000 0.462 17 Y N 2.244 122.577 120.300 0.054 0.000 2.163 17 Y HA 0.012 4.562 4.550 -0.001 0.000 0.288 17 Y C 1.823 177.818 175.900 0.157 0.000 1.136 17 Y CA 1.195 59.358 58.100 0.105 0.000 1.147 17 Y CB -0.398 38.102 38.460 0.066 0.000 0.987 17 Y HN 0.123 nan 8.280 nan 0.000 0.509 18 L N -0.895 120.402 121.223 0.124 0.000 2.275 18 L HA -0.181 4.158 4.340 -0.001 0.000 0.215 18 L C 2.142 178.989 176.870 -0.038 0.000 1.119 18 L CA 1.461 56.308 54.840 0.013 0.000 0.790 18 L CB -0.687 41.419 42.059 0.078 0.000 0.919 18 L HN 0.216 nan 8.230 nan 0.000 0.443 19 T N -1.260 113.293 114.554 -0.000 0.000 2.812 19 T HA -0.212 4.137 4.350 -0.001 0.000 0.264 19 T C 1.677 176.337 174.700 -0.066 0.000 1.042 19 T CA 1.143 63.234 62.100 -0.014 0.000 1.140 19 T CB -0.315 68.562 68.868 0.015 0.000 0.870 19 T HN 0.359 nan 8.240 nan 0.000 0.445 20 Y N 2.362 122.543 120.300 -0.198 0.000 2.114 20 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 20 Y C 2.512 178.268 175.900 -0.241 0.000 1.165 20 Y CA 1.471 59.424 58.100 -0.246 0.000 1.148 20 Y CB -0.484 37.805 38.460 -0.285 0.000 0.972 20 Y HN 0.051 nan 8.280 nan 0.000 0.504 21 Q N 0.422 119.864 119.800 -0.596 0.000 2.135 21 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 21 Q C 2.580 178.369 176.000 -0.352 0.000 0.981 21 Q CA 1.587 57.045 55.803 -0.575 0.000 0.856 21 Q CB -0.812 27.715 28.738 -0.353 0.000 0.902 21 Q HN 0.681 nan 8.270 nan 0.000 0.425 22 A N 0.284 122.973 122.820 -0.219 0.000 1.873 22 A HA -0.110 4.210 4.320 -0.001 0.000 0.215 22 A C 2.453 179.966 177.584 -0.119 0.000 1.186 22 A CA 1.432 53.394 52.037 -0.126 0.000 0.616 22 A CB -0.667 18.296 19.000 -0.062 0.000 0.823 22 A HN 0.203 nan 8.150 nan 0.000 0.442 23 V N 0.135 119.974 119.914 -0.126 0.000 2.332 23 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 23 V C 2.641 178.660 176.094 -0.125 0.000 1.055 23 V CA 2.217 64.475 62.300 -0.068 0.000 1.038 23 V CB -0.852 30.967 31.823 -0.006 0.000 0.651 23 V HN 0.503 nan 8.190 nan 0.000 0.450 24 R N -0.688 119.638 120.500 -0.290 0.000 2.097 24 R HA -0.222 4.118 4.340 -0.001 0.000 0.236 24 R C 2.352 178.561 176.300 -0.151 0.000 1.135 24 R CA 2.125 58.061 56.100 -0.273 0.000 0.934 24 R CB -0.756 29.267 30.300 -0.461 0.000 0.846 24 R HN 0.377 nan 8.270 nan 0.000 0.431 25 L N 0.769 121.899 121.223 -0.155 0.000 2.043 25 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 25 L C 2.264 179.099 176.870 -0.058 0.000 1.075 25 L CA 1.611 56.394 54.840 -0.095 0.000 0.752 25 L CB -0.185 41.819 42.059 -0.091 0.000 0.891 25 L HN 0.219 nan 8.230 nan 0.000 0.432 26 I N -2.201 118.338 120.570 -0.050 0.000 2.353 26 I HA -0.245 3.925 4.170 -0.001 0.000 0.248 26 I C 2.615 178.729 176.117 -0.004 0.000 1.119 26 I CA 1.072 62.359 61.300 -0.020 0.000 1.417 26 I CB -0.243 37.752 38.000 -0.007 0.000 1.078 26 I HN 0.221 nan 8.210 nan 0.000 0.421 27 S N 0.768 116.465 115.700 -0.004 0.000 2.359 27 S HA -0.266 4.203 4.470 -0.001 0.000 0.224 27 S C 2.092 176.696 174.600 0.007 0.000 1.035 27 S CA 1.987 60.197 58.200 0.016 0.000 1.018 27 S CB -0.226 62.982 63.200 0.013 0.000 0.876 27 S HN 0.568 nan 8.310 nan 0.000 0.448 28 Q N -0.280 119.513 119.800 -0.012 0.000 2.083 28 Q HA -0.082 4.257 4.340 -0.001 0.000 0.198 28 Q C 2.442 178.439 176.000 -0.005 0.000 0.969 28 Q CA 1.547 57.345 55.803 -0.009 0.000 0.838 28 Q CB -1.130 27.598 28.738 -0.017 0.000 0.900 28 Q HN 0.704 nan 8.270 nan 0.000 0.436 29 Q N 1.449 121.244 119.800 -0.010 0.000 2.061 29 Q HA -0.115 4.224 4.340 -0.001 0.000 0.204 29 Q C 2.141 178.141 176.000 -0.000 0.000 0.984 29 Q CA 1.744 57.543 55.803 -0.007 0.000 0.846 29 Q CB -0.871 27.860 28.738 -0.011 0.000 0.902 29 Q HN 0.367 nan 8.270 nan 0.000 0.421 30 L N 1.412 122.639 121.223 0.006 0.000 2.191 30 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 30 L C 2.822 179.704 176.870 0.020 0.000 1.103 30 L CA 2.314 57.162 54.840 0.014 0.000 0.769 30 L CB -0.660 41.415 42.059 0.028 0.000 0.908 30 L HN 0.713 nan 8.230 nan 0.000 0.438 31 S N -1.683 114.028 115.700 0.019 0.000 2.406 31 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 31 S C 1.737 176.346 174.600 0.015 0.000 1.020 31 S CA 0.918 59.131 58.200 0.021 0.000 0.965 31 S CB -0.375 62.837 63.200 0.020 0.000 0.798 31 S HN 0.555 nan 8.310 nan 0.000 0.488 32 E N 0.482 120.687 120.200 0.009 0.000 2.158 32 E HA 0.008 4.358 4.350 -0.001 0.000 0.191 32 E C 1.615 178.218 176.600 0.004 0.000 0.982 32 E CA 1.330 57.733 56.400 0.005 0.000 0.823 32 E CB -0.067 29.634 29.700 0.002 0.000 0.766 32 E HN 0.518 nan 8.360 nan 0.000 0.468 33 T N -0.400 114.156 114.554 0.004 0.000 2.999 33 T HA 0.061 4.410 4.350 -0.001 0.000 0.247 33 T C 0.373 175.073 174.700 0.001 0.000 1.012 33 T CA 0.085 62.185 62.100 0.000 0.000 1.048 33 T CB 0.382 69.248 68.868 -0.004 0.000 1.020 33 T HN -0.077 nan 8.240 nan 0.000 0.478 34 N N 0.764 119.467 118.700 0.006 0.000 2.732 34 N HA 0.246 4.985 4.740 -0.001 0.000 0.235 34 N C -2.722 172.801 175.510 0.021 0.000 1.466 34 N CA -1.367 51.687 53.050 0.006 0.000 0.751 34 N CB 1.490 39.974 38.487 -0.004 0.000 1.317 34 N HN -0.076 nan 8.380 nan 0.000 0.525 35 P HA -0.053 nan 4.420 nan 0.000 0.216 35 P C 1.405 178.739 177.300 0.057 0.000 1.153 35 P CA 1.390 64.513 63.100 0.037 0.000 0.858 35 P CB 0.174 31.892 31.700 0.030 0.000 0.789 36 G N -0.222 108.608 108.800 0.051 0.000 2.476 36 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 36 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 36 G C 1.639 176.609 174.900 0.116 0.000 1.164 36 G CA 0.735 45.880 45.100 0.074 0.000 0.768 36 G HN 0.218 nan 8.290 nan 0.000 0.560 37 Q N 0.464 120.309 119.800 0.074 0.000 2.030 37 Q HA -0.082 4.257 4.340 -0.001 0.000 0.204 37 Q C 3.088 179.196 176.000 0.181 0.000 0.986 37 Q CA 1.610 57.471 55.803 0.097 0.000 0.843 37 Q CB -0.921 27.826 28.738 0.015 0.000 0.904 37 Q HN 0.432 nan 8.270 nan 0.000 0.420 38 A N 1.104 123.995 122.820 0.119 0.000 1.948 38 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 38 A C 2.056 179.721 177.584 0.135 0.000 1.177 38 A CA 1.369 53.475 52.037 0.115 0.000 0.636 38 A CB -0.529 18.513 19.000 0.071 0.000 0.815 38 A HN 0.280 nan 8.150 nan 0.000 0.449 39 I N -2.372 118.279 120.570 0.136 0.000 2.163 39 I HA -0.211 3.959 4.170 -0.001 0.000 0.240 39 I C 2.280 178.489 176.117 0.154 0.000 1.081 39 I CA 0.940 62.313 61.300 0.122 0.000 1.353 39 I CB -1.631 36.431 38.000 0.104 0.000 1.054 39 I HN 0.716 nan 8.210 nan 0.000 0.407 40 W N 1.739 123.066 121.300 0.045 0.000 2.317 40 W HA -0.301 4.359 4.660 -0.000 0.000 0.318 40 W C 2.568 179.146 176.519 0.098 0.000 1.227 40 W CA 1.930 59.310 57.345 0.058 0.000 1.269 40 W CB -0.506 28.967 29.460 0.022 0.000 1.155 40 W HN 0.091 nan 8.180 nan 0.000 0.484 41 L N 1.142 122.592 121.223 0.379 0.000 2.042 41 L HA -0.031 4.309 4.340 -0.001 0.000 0.210 41 L C 2.348 179.294 176.870 0.125 0.000 1.076 41 L CA 2.750 57.743 54.840 0.256 0.000 0.749 41 L CB -1.462 40.760 42.059 0.273 0.000 0.893 41 L HN 0.101 nan 8.230 nan 0.000 0.432 42 G N -1.783 107.074 108.800 0.096 0.000 2.430 42 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 42 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 42 G C 1.492 176.406 174.900 0.023 0.000 1.146 42 G CA 0.656 45.803 45.100 0.077 0.000 0.793 42 G HN 0.454 nan 8.290 nan 0.000 0.537 43 E N -0.320 119.853 120.200 -0.045 0.000 2.047 43 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 43 E C 1.921 178.431 176.600 -0.149 0.000 0.987 43 E CA 0.619 56.956 56.400 -0.105 0.000 0.799 43 E CB -0.311 29.299 29.700 -0.151 0.000 0.752 43 E HN 0.357 nan 8.360 nan 0.000 0.449 44 F N 0.817 120.505 119.950 -0.436 0.000 2.069 44 F HA -0.243 4.283 4.527 -0.000 0.000 0.298 44 F C 2.234 177.989 175.800 -0.074 0.000 1.113 44 F CA 1.813 59.563 58.000 -0.417 0.000 1.214 44 F CB -0.370 38.120 39.000 -0.849 0.000 0.978 44 F HN -0.063 nan 8.300 nan 0.000 0.474 45 S N -0.165 115.641 115.700 0.177 0.000 2.465 45 S HA -0.213 4.256 4.470 -0.001 0.000 0.241 45 S C 1.876 176.525 174.600 0.081 0.000 1.000 45 S CA 1.265 59.632 58.200 0.278 0.000 0.964 45 S CB -0.369 63.023 63.200 0.320 0.000 0.763 45 S HN 0.405 nan 8.310 nan 0.000 0.512 46 K N 1.226 121.614 120.400 -0.020 0.000 2.044 46 K HA 0.078 4.397 4.320 -0.001 0.000 0.204 46 K C 2.113 178.632 176.600 -0.136 0.000 1.049 46 K CA 0.654 56.907 56.287 -0.058 0.000 0.945 46 K CB 0.013 32.477 32.500 -0.059 0.000 0.724 46 K HN 0.169 nan 8.250 nan 0.000 0.440 47 R N -0.493 119.867 120.500 -0.233 0.000 2.235 47 R HA -0.009 4.331 4.340 -0.001 0.000 0.213 47 R C 0.071 175.981 176.300 -0.649 0.000 1.059 47 R CA 0.681 56.539 56.100 -0.403 0.000 0.997 47 R CB -0.034 29.998 30.300 -0.446 0.000 0.884 47 R HN 0.282 nan 8.270 nan 0.000 0.462 48 H N 0.570 119.428 119.070 -0.354 0.000 3.013 48 H HA 0.205 4.760 4.556 -0.001 0.000 0.326 48 H C -2.492 172.859 175.328 0.038 0.000 0.973 48 H CA -2.366 53.545 56.048 -0.228 0.000 1.369 48 H CB 1.918 31.392 29.762 -0.480 0.000 1.598 48 H HN -0.072 nan 8.280 nan 0.000 0.518 49 P HA 0.016 nan 4.420 nan 0.000 0.267 49 P C 0.948 178.323 177.300 0.125 0.000 1.209 49 P CA 0.080 63.233 63.100 0.088 0.000 0.763 49 P CB 1.296 33.014 31.700 0.030 0.000 0.816 50 I N 2.477 123.027 120.570 -0.033 0.000 3.291 50 I HA -0.206 3.964 4.170 -0.001 0.000 0.279 50 I C 2.349 178.361 176.117 -0.175 0.000 1.294 50 I CA 1.061 62.137 61.300 -0.373 0.000 1.428 50 I CB -0.225 37.436 38.000 -0.566 0.000 1.070 50 I HN 0.324 nan 8.210 nan 0.000 0.478 51 Q N 1.321 121.083 119.800 -0.064 0.000 2.083 51 Q HA -0.149 4.190 4.340 -0.001 0.000 0.198 51 Q C 1.209 177.212 176.000 0.006 0.000 0.969 51 Q CA 1.343 57.126 55.803 -0.033 0.000 0.838 51 Q CB -0.703 28.018 28.738 -0.028 0.000 0.900 51 Q HN 0.796 nan 8.270 nan 0.000 0.436 52 E N 1.618 121.839 120.200 0.035 0.000 1.814 52 E HA 0.211 4.560 4.350 -0.001 0.000 0.264 52 E C 0.493 177.159 176.600 0.111 0.000 1.179 52 E CA 0.351 56.791 56.400 0.067 0.000 0.972 52 E CB 0.515 30.258 29.700 0.072 0.000 1.077 52 E HN 0.479 nan 8.360 nan 0.000 0.417 53 S N 3.227 118.978 115.700 0.084 0.000 2.368 53 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 53 S C 1.170 175.886 174.600 0.193 0.000 1.030 53 S CA 1.060 59.330 58.200 0.116 0.000 0.999 53 S CB -0.137 63.102 63.200 0.066 0.000 0.844 53 S HN 0.402 nan 8.310 nan 0.000 0.459 54 D N 1.712 122.193 120.400 0.136 0.000 2.097 54 D HA -0.025 4.614 4.640 -0.001 0.000 0.195 54 D C 2.002 178.387 176.300 0.141 0.000 0.989 54 D CA 0.749 54.823 54.000 0.124 0.000 0.827 54 D CB -0.314 40.537 40.800 0.085 0.000 0.966 54 D HN 0.209 nan 8.370 nan 0.000 0.456 55 L N 0.219 121.529 121.223 0.146 0.000 2.042 55 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 55 L C 2.352 179.344 176.870 0.203 0.000 1.076 55 L CA 1.364 56.295 54.840 0.152 0.000 0.749 55 L CB -1.589 40.556 42.059 0.143 0.000 0.893 55 L HN 0.176 nan 8.230 nan 0.000 0.432 56 Y N 0.498 120.869 120.300 0.118 0.000 2.114 56 Y HA -0.249 4.300 4.550 -0.001 0.000 0.284 56 Y C 2.581 178.586 175.900 0.175 0.000 1.143 56 Y CA 1.674 59.874 58.100 0.167 0.000 1.135 56 Y CB -0.225 38.337 38.460 0.171 0.000 0.980 56 Y HN 0.034 nan 8.280 nan 0.000 0.499 57 L N 0.100 121.493 121.223 0.283 0.000 2.093 57 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 57 L C 2.543 179.434 176.870 0.036 0.000 1.085 57 L CA 1.593 56.508 54.840 0.124 0.000 0.755 57 L CB -0.628 41.527 42.059 0.159 0.000 0.904 57 L HN 0.320 nan 8.230 nan 0.000 0.435 58 E N 0.516 120.757 120.200 0.068 0.000 2.038 58 E HA -0.294 4.056 4.350 -0.001 0.000 0.195 58 E C 2.262 178.877 176.600 0.024 0.000 1.000 58 E CA 1.456 57.883 56.400 0.045 0.000 0.803 58 E CB -0.058 29.680 29.700 0.064 0.000 0.750 58 E HN 0.469 nan 8.360 nan 0.000 0.448 59 A N 0.857 123.694 122.820 0.029 0.000 1.940 59 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 59 A C 2.156 179.744 177.584 0.007 0.000 1.176 59 A CA 1.728 53.775 52.037 0.016 0.000 0.631 59 A CB -0.529 18.398 19.000 -0.121 0.000 0.814 59 A HN 0.405 nan 8.150 nan 0.000 0.446 60 M N -2.014 117.514 119.600 -0.119 0.000 2.319 60 M HA -0.065 4.414 4.480 -0.001 0.000 0.265 60 M C 2.089 178.268 176.300 -0.200 0.000 1.068 60 M CA 1.546 56.591 55.300 -0.425 0.000 1.118 60 M CB -0.065 32.080 32.600 -0.759 0.000 1.395 60 M HN 0.436 nan 8.290 nan 0.000 0.435 61 M N 0.529 120.064 119.600 -0.107 0.000 2.159 61 M HA -0.157 4.322 4.480 -0.001 0.000 0.263 61 M C 1.558 177.827 176.300 -0.051 0.000 1.063 61 M CA 1.824 57.082 55.300 -0.070 0.000 1.110 61 M CB -0.486 32.094 32.600 -0.034 0.000 1.374 61 M HN 0.283 nan 8.290 nan 0.000 0.411 62 L N -1.074 120.136 121.223 -0.020 0.000 2.201 62 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 62 L C 1.600 178.473 176.870 0.004 0.000 1.105 62 L CA 1.308 56.151 54.840 0.005 0.000 0.775 62 L CB -0.716 41.366 42.059 0.038 0.000 0.913 62 L HN 0.398 nan 8.230 nan 0.000 0.440 63 E N -1.398 118.804 120.200 0.004 0.000 2.434 63 E HA 0.057 4.407 4.350 -0.001 0.000 0.207 63 E C 0.296 176.802 176.600 -0.156 0.000 0.929 63 E CA -0.041 56.373 56.400 0.023 0.000 1.001 63 E CB 0.505 30.354 29.700 0.248 0.000 1.016 63 E HN 0.125 nan 8.360 nan 0.000 0.502 64 N N 1.088 119.653 118.700 -0.226 0.000 2.732 64 N HA 0.002 4.742 4.740 -0.001 0.000 0.235 64 N C 0.354 175.717 175.510 -0.245 0.000 1.466 64 N CA 0.041 52.866 53.050 -0.374 0.000 0.751 64 N CB 0.529 38.554 38.487 -0.770 0.000 1.317 64 N HN 0.048 nan 8.380 nan 0.000 0.525 65 K N 0.133 120.431 120.400 -0.171 0.000 2.103 65 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 65 K C 0.467 176.999 176.600 -0.114 0.000 1.048 65 K CA 1.362 57.578 56.287 -0.118 0.000 0.930 65 K CB 0.165 32.614 32.500 -0.086 0.000 0.716 65 K HN 0.061 nan 8.250 nan 0.000 0.444 66 E N 1.175 121.295 120.200 -0.133 0.000 2.110 66 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 66 E C 1.860 178.397 176.600 -0.105 0.000 0.988 66 E CA 0.874 57.209 56.400 -0.110 0.000 0.804 66 E CB -0.248 29.382 29.700 -0.117 0.000 0.745 66 E HN 0.214 nan 8.360 nan 0.000 0.458 67 L N 0.091 121.230 121.223 -0.140 0.000 2.044 67 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 67 L C 2.036 178.864 176.870 -0.069 0.000 1.075 67 L CA 1.303 56.080 54.840 -0.106 0.000 0.747 67 L CB -0.539 41.440 42.059 -0.132 0.000 0.903 67 L HN 0.019 nan 8.230 nan 0.000 0.435 68 V N -0.104 119.758 119.914 -0.086 0.000 2.282 68 V HA -0.353 3.766 4.120 -0.001 0.000 0.249 68 V C 2.647 178.726 176.094 -0.025 0.000 1.057 68 V CA 2.156 64.427 62.300 -0.048 0.000 1.032 68 V CB -0.776 31.013 31.823 -0.057 0.000 0.645 68 V HN 0.437 nan 8.190 nan 0.000 0.447 69 L N -0.450 120.751 121.223 -0.037 0.000 2.043 69 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 69 L C 2.765 179.624 176.870 -0.018 0.000 1.075 69 L CA 2.173 56.998 54.840 -0.026 0.000 0.752 69 L CB -0.628 41.411 42.059 -0.033 0.000 0.891 69 L HN 0.292 nan 8.230 nan 0.000 0.432 70 R N 0.564 121.050 120.500 -0.024 0.000 2.075 70 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 70 R C 2.321 178.618 176.300 -0.005 0.000 1.126 70 R CA 1.283 57.373 56.100 -0.017 0.000 0.963 70 R CB -0.163 30.123 30.300 -0.023 0.000 0.858 70 R HN 0.297 nan 8.270 nan 0.000 0.435 71 I N 1.004 121.577 120.570 0.005 0.000 2.163 71 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 71 I C 2.188 178.317 176.117 0.021 0.000 1.085 71 I CA 1.359 62.673 61.300 0.023 0.000 1.347 71 I CB -0.390 37.645 38.000 0.058 0.000 1.044 71 I HN 0.222 nan 8.210 nan 0.000 0.408 72 L N 0.089 121.325 121.223 0.020 0.000 2.012 72 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 72 L C 2.663 179.541 176.870 0.013 0.000 1.073 72 L CA 1.801 56.653 54.840 0.021 0.000 0.748 72 L CB -1.261 40.808 42.059 0.017 0.000 0.891 72 L HN 0.260 nan 8.230 nan 0.000 0.431 73 T N -0.630 113.927 114.554 0.006 0.000 2.777 73 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 73 T C 2.029 176.731 174.700 0.004 0.000 1.040 73 T CA 1.248 63.350 62.100 0.004 0.000 1.141 73 T CB -0.207 68.660 68.868 -0.001 0.000 0.868 73 T HN 0.054 nan 8.240 nan 0.000 0.444 74 V N 2.836 122.750 119.914 0.000 0.000 2.307 74 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 74 V C 2.742 178.835 176.094 -0.003 0.000 1.045 74 V CA 1.998 64.295 62.300 -0.005 0.000 1.024 74 V CB -0.719 31.097 31.823 -0.013 0.000 0.651 74 V HN 0.540 nan 8.190 nan 0.000 0.449 75 R N 1.005 121.506 120.500 0.001 0.000 2.091 75 R HA -0.262 4.078 4.340 -0.001 0.000 0.238 75 R C 2.136 178.446 176.300 0.015 0.000 1.136 75 R CA 2.301 58.403 56.100 0.005 0.000 0.959 75 R CB -0.699 29.608 30.300 0.013 0.000 0.856 75 R HN 0.640 nan 8.270 nan 0.000 0.437 76 E N 0.941 121.152 120.200 0.017 0.000 2.031 76 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 76 E C 1.621 178.234 176.600 0.021 0.000 0.994 76 E CA 1.430 57.843 56.400 0.021 0.000 0.800 76 E CB -0.016 29.695 29.700 0.018 0.000 0.752 76 E HN 0.432 nan 8.360 nan 0.000 0.447 77 N N 0.711 119.421 118.700 0.016 0.000 2.069 77 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 77 N C 1.995 177.520 175.510 0.024 0.000 1.031 77 N CA 0.999 54.060 53.050 0.018 0.000 0.852 77 N CB -0.458 38.036 38.487 0.011 0.000 1.018 77 N HN 0.179 nan 8.380 nan 0.000 0.423 78 L N 1.454 122.687 121.223 0.017 0.000 2.012 78 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 78 L C 2.287 179.181 176.870 0.040 0.000 1.073 78 L CA 1.630 56.482 54.840 0.019 0.000 0.748 78 L CB -0.906 41.152 42.059 -0.001 0.000 0.891 78 L HN 0.141 nan 8.230 nan 0.000 0.431 79 A N -0.857 121.987 122.820 0.040 0.000 1.883 79 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 79 A C 2.120 179.740 177.584 0.060 0.000 1.186 79 A CA 2.020 54.089 52.037 0.053 0.000 0.624 79 A CB -0.660 18.368 19.000 0.046 0.000 0.822 79 A HN 0.625 nan 8.150 nan 0.000 0.444 80 E N -0.867 119.363 120.200 0.051 0.000 2.007 80 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 80 E C 2.246 178.898 176.600 0.087 0.000 0.999 80 E CA 0.890 57.323 56.400 0.055 0.000 0.811 80 E CB -0.577 29.149 29.700 0.043 0.000 0.762 80 E HN 0.583 nan 8.360 nan 0.000 0.450 81 G N 1.008 109.863 108.800 0.092 0.000 2.469 81 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 81 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 81 G C 1.713 176.731 174.900 0.196 0.000 1.136 81 G CA 1.053 46.233 45.100 0.132 0.000 0.759 81 G HN 0.134 nan 8.290 nan 0.000 0.562 82 V N 0.033 120.036 119.914 0.148 0.000 2.426 82 V HA 0.041 4.161 4.120 -0.001 0.000 0.242 82 V C 2.701 178.915 176.094 0.200 0.000 1.036 82 V CA 0.710 63.109 62.300 0.166 0.000 1.044 82 V CB -0.202 31.689 31.823 0.113 0.000 0.688 82 V HN 0.211 nan 8.190 nan 0.000 0.462 83 L N 1.199 122.503 121.223 0.135 0.000 2.013 83 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 83 L C 2.668 179.576 176.870 0.063 0.000 1.073 83 L CA 2.479 57.374 54.840 0.092 0.000 0.753 83 L CB -1.163 40.931 42.059 0.058 0.000 0.890 83 L HN 0.659 nan 8.230 nan 0.000 0.432 84 E N -2.296 117.914 120.200 0.017 0.000 2.268 84 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 84 E C 1.940 178.385 176.600 -0.257 0.000 0.995 84 E CA 1.248 57.553 56.400 -0.159 0.000 0.836 84 E CB -0.515 29.015 29.700 -0.284 0.000 0.763 84 E HN 0.447 nan 8.360 nan 0.000 0.491 85 F N 0.245 120.205 119.950 0.018 0.000 2.698 85 F HA 0.111 4.637 4.527 -0.001 0.000 0.295 85 F C 1.673 177.482 175.800 0.016 0.000 1.124 85 F CA -0.183 57.827 58.000 0.016 0.000 1.426 85 F CB 0.145 39.155 39.000 0.017 0.000 1.120 85 F HN -0.011 nan 8.300 nan 0.000 0.583 86 L N 0.903 122.223 121.223 0.162 0.000 1.990 86 L HA -0.144 4.195 4.340 -0.001 0.000 0.213 86 L C -0.328 176.580 176.870 0.064 0.000 1.072 86 L CA 2.254 57.156 54.840 0.102 0.000 0.755 86 L CB -2.137 39.968 42.059 0.076 0.000 0.889 86 L HN -0.038 nan 8.230 nan 0.000 0.432 87 P HA -0.218 nan 4.420 nan 0.000 0.214 87 P C 1.623 178.942 177.300 0.032 0.000 1.169 87 P CA 2.581 65.695 63.100 0.023 0.000 0.908 87 P CB -0.075 31.628 31.700 0.003 0.000 0.791 88 E N -0.589 119.638 120.200 0.044 0.000 2.077 88 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 88 E C 1.895 178.529 176.600 0.057 0.000 0.989 88 E CA 1.986 58.417 56.400 0.052 0.000 0.800 88 E CB -1.537 28.206 29.700 0.070 0.000 0.746 88 E HN 0.246 nan 8.360 nan 0.000 0.452 89 M N -0.102 119.543 119.600 0.075 0.000 2.064 89 M HA -0.096 4.384 4.480 -0.001 0.000 0.260 89 M C 2.617 178.939 176.300 0.037 0.000 1.073 89 M CA 1.566 56.903 55.300 0.061 0.000 1.124 89 M CB -0.245 32.399 32.600 0.073 0.000 1.326 89 M HN 0.285 nan 8.290 nan 0.000 0.410 90 V N 0.772 120.705 119.914 0.031 0.000 2.287 90 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 90 V C 2.348 178.448 176.094 0.009 0.000 1.053 90 V CA 1.665 63.973 62.300 0.012 0.000 1.027 90 V CB -0.784 31.040 31.823 0.002 0.000 0.646 90 V HN 0.482 nan 8.190 nan 0.000 0.447 91 L N -0.396 120.835 121.223 0.013 0.000 1.994 91 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 91 L C 2.658 179.536 176.870 0.014 0.000 1.071 91 L CA 2.153 56.999 54.840 0.010 0.000 0.745 91 L CB -0.478 41.590 42.059 0.014 0.000 0.892 91 L HN 0.382 nan 8.230 nan 0.000 0.431 92 S N -0.508 115.204 115.700 0.020 0.000 2.365 92 S HA -0.285 4.184 4.470 -0.001 0.000 0.225 92 S C 1.765 176.376 174.600 0.018 0.000 1.039 92 S CA 1.650 59.862 58.200 0.021 0.000 1.033 92 S CB -0.164 63.051 63.200 0.026 0.000 0.887 92 S HN 0.485 nan 8.310 nan 0.000 0.447 93 Q N 0.058 119.869 119.800 0.018 0.000 2.084 93 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 93 Q C 2.181 178.193 176.000 0.020 0.000 0.978 93 Q CA 1.267 57.081 55.803 0.017 0.000 0.844 93 Q CB -0.279 28.468 28.738 0.015 0.000 0.898 93 Q HN 0.512 nan 8.270 nan 0.000 0.426 94 I N 0.684 121.262 120.570 0.014 0.000 2.226 94 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 94 I C 2.232 178.361 176.117 0.021 0.000 1.100 94 I CA 1.229 62.537 61.300 0.013 0.000 1.374 94 I CB -0.111 37.886 38.000 -0.006 0.000 1.057 94 I HN 0.136 nan 8.210 nan 0.000 0.413 95 K N 0.084 120.495 120.400 0.017 0.000 2.026 95 K HA -0.271 4.049 4.320 -0.001 0.000 0.208 95 K C 2.158 178.773 176.600 0.025 0.000 1.048 95 K CA 1.682 57.980 56.287 0.019 0.000 0.929 95 K CB -0.207 32.302 32.500 0.015 0.000 0.713 95 K HN 0.318 nan 8.250 nan 0.000 0.439 96 Q N 0.580 120.394 119.800 0.023 0.000 2.020 96 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 96 Q C 2.211 178.230 176.000 0.032 0.000 0.982 96 Q CA 2.088 57.903 55.803 0.020 0.000 0.838 96 Q CB -0.180 28.566 28.738 0.013 0.000 0.899 96 Q HN 0.193 nan 8.270 nan 0.000 0.423 97 S N 0.242 115.973 115.700 0.050 0.000 2.372 97 S HA -0.248 4.222 4.470 -0.001 0.000 0.227 97 S C 1.687 176.404 174.600 0.194 0.000 1.044 97 S CA 1.795 60.060 58.200 0.108 0.000 1.050 97 S CB -0.494 62.788 63.200 0.136 0.000 0.901 97 S HN 0.487 nan 8.310 nan 0.000 0.447 98 N N 1.230 120.006 118.700 0.126 0.000 2.061 98 N HA -0.059 4.681 4.740 -0.001 0.000 0.193 98 N C 1.915 177.484 175.510 0.098 0.000 1.030 98 N CA 1.499 54.614 53.050 0.108 0.000 0.856 98 N CB -1.415 37.098 38.487 0.044 0.000 1.023 98 N HN 0.566 nan 8.380 nan 0.000 0.424 99 G N 1.141 109.975 108.800 0.057 0.000 2.440 99 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 99 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 99 G C 1.553 176.466 174.900 0.021 0.000 1.154 99 G CA 0.751 45.871 45.100 0.033 0.000 0.767 99 G HN 0.295 nan 8.290 nan 0.000 0.552 100 N N 0.504 119.203 118.700 -0.002 0.000 2.062 100 N HA -0.077 4.662 4.740 -0.001 0.000 0.191 100 N C 1.931 177.396 175.510 -0.075 0.000 1.042 100 N CA 1.120 54.126 53.050 -0.074 0.000 0.845 100 N CB -0.816 37.575 38.487 -0.160 0.000 1.024 100 N HN 0.379 nan 8.380 nan 0.000 0.424 101 H N 1.157 120.224 119.070 -0.006 0.000 2.353 101 H HA -0.019 4.536 4.556 -0.001 0.000 0.298 101 H C 2.151 177.476 175.328 -0.006 0.000 1.103 101 H CA 1.232 57.276 56.048 -0.007 0.000 1.293 101 H CB 0.096 29.853 29.762 -0.009 0.000 1.372 101 H HN 0.265 nan 8.280 nan 0.000 0.501 102 R N 0.571 121.144 120.500 0.121 0.000 2.070 102 R HA -0.094 4.245 4.340 -0.001 0.000 0.232 102 R C 2.640 178.961 176.300 0.035 0.000 1.138 102 R CA 0.889 57.027 56.100 0.063 0.000 0.936 102 R CB -0.262 30.065 30.300 0.045 0.000 0.839 102 R HN 0.246 nan 8.270 nan 0.000 0.429 103 R N 0.436 120.949 120.500 0.021 0.000 2.096 103 R HA -0.154 4.185 4.340 -0.001 0.000 0.240 103 R C 2.624 178.925 176.300 0.001 0.000 1.139 103 R CA 2.103 58.206 56.100 0.005 0.000 0.952 103 R CB -0.357 29.940 30.300 -0.005 0.000 0.854 103 R HN 0.265 nan 8.270 nan 0.000 0.436 104 S N 0.628 116.324 115.700 -0.007 0.000 2.428 104 S HA -0.104 4.365 4.470 -0.001 0.000 0.230 104 S C 1.976 176.580 174.600 0.006 0.000 1.014 104 S CA 0.888 59.080 58.200 -0.013 0.000 0.957 104 S CB -0.168 63.005 63.200 -0.044 0.000 0.784 104 S HN 0.323 nan 8.310 nan 0.000 0.499 105 L N 1.346 122.583 121.223 0.024 0.000 1.989 105 L HA 0.039 4.378 4.340 -0.001 0.000 0.211 105 L C 2.191 179.069 176.870 0.014 0.000 1.071 105 L CA 1.884 56.739 54.840 0.025 0.000 0.749 105 L CB -0.743 41.336 42.059 0.033 0.000 0.890 105 L HN 0.377 nan 8.230 nan 0.000 0.431 106 L N -0.031 121.199 121.223 0.012 0.000 2.056 106 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 106 L C 3.068 179.941 176.870 0.004 0.000 1.078 106 L CA 1.754 56.599 54.840 0.008 0.000 0.749 106 L CB -1.445 40.618 42.059 0.007 0.000 0.901 106 L HN 0.487 nan 8.230 nan 0.000 0.433 107 E N 0.721 120.921 120.200 0.002 0.000 2.031 107 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 107 E C 2.525 179.125 176.600 -0.001 0.000 0.994 107 E CA 1.951 58.350 56.400 -0.001 0.000 0.800 107 E CB -1.134 28.562 29.700 -0.006 0.000 0.752 107 E HN 0.511 nan 8.360 nan 0.000 0.447 108 R N 0.072 120.572 120.500 0.000 0.000 2.249 108 R HA 0.228 4.567 4.340 -0.001 0.000 0.230 108 R C 1.842 178.144 176.300 0.003 0.000 1.121 108 R CA 1.258 57.359 56.100 0.001 0.000 0.997 108 R CB -1.292 29.010 30.300 0.003 0.000 0.867 108 R HN 0.531 nan 8.270 nan 0.000 0.465 109 L N 0.000 121.225 121.223 0.004 0.000 2.949 109 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 109 L CA 0.000 54.842 54.840 0.004 0.000 0.813 109 L CB 0.000 42.062 42.059 0.004 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502