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 3l7p_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSMKKIEAII RSDKLEDLKA ALVQSGFIKG MTISQVLGFG NQXXXXXXXX DATA SEQUENCE XXXXXPTLLA KVKVEIVAHD AAVEEMITTI SQAVKTGEXX DGKIFVSPVD DATA SEQUENCE EIVRI 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.951 174.900 0.084 0.000 0.946 -1 G CA 0.000 45.138 45.100 0.064 0.000 0.502 0 S N 1.555 117.297 115.700 0.070 0.000 2.586 0 S HA 0.739 5.208 4.470 -0.000 0.000 0.274 0 S C 0.046 174.667 174.600 0.034 0.000 1.281 0 S CA -0.157 58.068 58.200 0.042 0.000 1.035 0 S CB 0.610 63.825 63.200 0.026 0.000 0.962 0 S HN 0.165 nan 8.310 nan 0.000 0.512 1 M N 3.710 123.302 119.600 -0.013 0.000 2.578 1 M HA 0.584 5.064 4.480 -0.000 0.000 0.321 1 M C -0.310 175.958 176.300 -0.054 0.000 1.182 1 M CA -0.697 54.562 55.300 -0.068 0.000 0.965 1 M CB 1.562 34.102 32.600 -0.101 0.000 1.694 1 M HN 0.452 nan 8.290 nan 0.000 0.461 2 K N 1.205 121.561 120.400 -0.074 0.000 2.482 2 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 2 K C -1.064 175.490 176.600 -0.076 0.000 0.969 2 K CA -0.759 55.494 56.287 -0.058 0.000 0.842 2 K CB 2.950 35.420 32.500 -0.049 0.000 1.359 2 K HN 0.534 nan 8.250 nan 0.000 0.441 3 K N 2.265 122.629 120.400 -0.060 0.000 2.274 3 K HA 0.453 4.772 4.320 -0.000 0.000 0.262 3 K C -0.852 175.688 176.600 -0.100 0.000 0.961 3 K CA -0.511 55.730 56.287 -0.077 0.000 0.833 3 K CB 0.725 33.195 32.500 -0.050 0.000 1.102 3 K HN 0.492 nan 8.250 nan 0.000 0.436 4 I N 3.951 124.435 120.570 -0.143 0.000 2.362 4 I HA 0.239 4.408 4.170 -0.000 0.000 0.289 4 I C -0.512 175.445 176.117 -0.267 0.000 0.994 4 I CA -0.453 60.734 61.300 -0.187 0.000 1.158 4 I CB 1.738 39.641 38.000 -0.162 0.000 1.315 4 I HN 0.530 nan 8.210 nan 0.000 0.451 5 E N 5.241 125.157 120.200 -0.475 0.000 2.238 5 E HA 0.844 5.194 4.350 -0.000 0.000 0.267 5 E C -1.083 175.095 176.600 -0.704 0.000 0.887 5 E CA -1.052 54.973 56.400 -0.624 0.000 0.769 5 E CB 2.668 31.830 29.700 -0.898 0.000 1.187 5 E HN 0.626 nan 8.360 nan 0.000 0.416 6 A N 2.726 125.310 122.820 -0.395 0.000 2.455 6 A HA 0.565 4.885 4.320 -0.000 0.000 0.300 6 A C -1.348 176.181 177.584 -0.092 0.000 1.040 6 A CA -0.680 51.227 52.037 -0.217 0.000 0.697 6 A CB 0.956 19.881 19.000 -0.126 0.000 1.265 6 A HN 0.421 nan 8.150 nan 0.000 0.407 7 I N 3.319 123.894 120.570 0.010 0.000 2.336 7 I HA 0.492 4.661 4.170 -0.000 0.000 0.292 7 I C 0.090 176.221 176.117 0.023 0.000 0.991 7 I CA -0.551 60.772 61.300 0.038 0.000 1.227 7 I CB 0.677 38.734 38.000 0.096 0.000 1.366 7 I HN 0.689 nan 8.210 nan 0.000 0.466 8 I N 3.591 124.164 120.570 0.006 0.000 2.892 8 I HA 0.621 4.791 4.170 -0.000 0.000 0.306 8 I C 0.010 176.126 176.117 -0.001 0.000 1.078 8 I CA -1.217 60.085 61.300 0.004 0.000 1.032 8 I CB 1.755 39.753 38.000 -0.004 0.000 1.229 8 I HN 0.363 nan 8.210 nan 0.000 0.435 9 R N 2.466 122.966 120.500 0.000 0.000 2.538 9 R HA 0.084 4.424 4.340 -0.000 0.000 0.282 9 R C 0.920 177.215 176.300 -0.008 0.000 1.009 9 R CA 0.004 56.101 56.100 -0.005 0.000 1.063 9 R CB 0.391 30.691 30.300 -0.001 0.000 0.945 9 R HN 0.772 nan 8.270 nan 0.000 0.414 10 S N 1.792 117.484 115.700 -0.013 0.000 2.400 10 S HA -0.163 4.307 4.470 -0.000 0.000 0.232 10 S C 1.452 176.046 174.600 -0.010 0.000 1.025 10 S CA 1.760 59.951 58.200 -0.014 0.000 0.993 10 S CB -0.163 63.026 63.200 -0.018 0.000 0.808 10 S HN 0.782 nan 8.310 nan 0.000 0.478 11 D N 0.740 121.135 120.400 -0.008 0.000 2.348 11 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 11 D C 1.072 177.370 176.300 -0.004 0.000 0.970 11 D CA 0.738 54.735 54.000 -0.006 0.000 0.889 11 D CB -0.099 40.698 40.800 -0.005 0.000 0.912 11 D HN 0.164 nan 8.370 nan 0.000 0.524 12 K N 0.212 120.611 120.400 -0.003 0.000 2.417 12 K HA 0.088 4.408 4.320 -0.000 0.000 0.196 12 K C 1.690 178.289 176.600 -0.002 0.000 1.023 12 K CA -0.304 55.982 56.287 -0.001 0.000 1.122 12 K CB 0.151 32.651 32.500 0.001 0.000 0.850 12 K HN 0.182 nan 8.250 nan 0.000 0.521 13 L N 1.912 123.133 121.223 -0.004 0.000 1.989 13 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 13 L C 2.297 179.166 176.870 -0.001 0.000 1.071 13 L CA 2.101 56.938 54.840 -0.004 0.000 0.749 13 L CB -0.469 41.587 42.059 -0.006 0.000 0.890 13 L HN 0.114 nan 8.230 nan 0.000 0.431 14 E N -0.230 119.969 120.200 -0.002 0.000 2.058 14 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 14 E C 1.874 178.475 176.600 0.001 0.000 0.997 14 E CA 1.910 58.310 56.400 -0.001 0.000 0.801 14 E CB -0.408 29.291 29.700 -0.001 0.000 0.746 14 E HN 0.570 nan 8.360 nan 0.000 0.450 15 D N -0.289 120.112 120.400 0.002 0.000 2.117 15 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 15 D C 1.977 178.281 176.300 0.007 0.000 0.987 15 D CA 0.956 54.958 54.000 0.003 0.000 0.829 15 D CB -0.381 40.421 40.800 0.003 0.000 0.961 15 D HN 0.216 nan 8.370 nan 0.000 0.460 16 L N 1.507 122.735 121.223 0.007 0.000 1.994 16 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 16 L C 2.148 179.028 176.870 0.016 0.000 1.071 16 L CA 1.839 56.686 54.840 0.012 0.000 0.745 16 L CB -0.516 41.547 42.059 0.007 0.000 0.892 16 L HN -0.125 nan 8.230 nan 0.000 0.431 17 K N -0.743 119.663 120.400 0.010 0.000 2.052 17 K HA -0.286 4.034 4.320 -0.000 0.000 0.215 17 K C 1.913 178.520 176.600 0.011 0.000 1.053 17 K CA 2.002 58.296 56.287 0.011 0.000 0.934 17 K CB -0.363 32.140 32.500 0.005 0.000 0.717 17 K HN 0.499 nan 8.250 nan 0.000 0.450 18 A N 0.623 123.446 122.820 0.005 0.000 1.898 18 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 18 A C 2.293 179.876 177.584 -0.002 0.000 1.181 18 A CA 1.796 53.833 52.037 -0.000 0.000 0.620 18 A CB -0.655 18.344 19.000 -0.002 0.000 0.819 18 A HN 0.511 nan 8.150 nan 0.000 0.442 19 A N -0.298 122.526 122.820 0.006 0.000 1.930 19 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 19 A C 2.123 179.716 177.584 0.015 0.000 1.175 19 A CA 1.417 53.459 52.037 0.008 0.000 0.627 19 A CB -0.543 18.469 19.000 0.020 0.000 0.815 19 A HN 0.463 nan 8.150 nan 0.000 0.443 20 L N -0.599 120.648 121.223 0.039 0.000 2.217 20 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 20 L C 2.437 179.319 176.870 0.020 0.000 1.107 20 L CA 0.567 55.451 54.840 0.073 0.000 0.783 20 L CB -0.411 41.716 42.059 0.112 0.000 0.919 20 L HN 0.236 nan 8.230 nan 0.000 0.442 21 V N -0.548 119.366 119.914 0.000 0.000 2.295 21 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 21 V C 2.498 178.558 176.094 -0.057 0.000 1.049 21 V CA 1.649 63.938 62.300 -0.019 0.000 1.024 21 V CB -0.494 31.322 31.823 -0.012 0.000 0.648 21 V HN 0.478 nan 8.190 nan 0.000 0.447 22 Q N -0.204 119.559 119.800 -0.061 0.000 2.061 22 Q HA -0.200 4.139 4.340 -0.000 0.000 0.204 22 Q C 2.370 178.278 176.000 -0.154 0.000 0.984 22 Q CA 2.013 57.765 55.803 -0.084 0.000 0.846 22 Q CB -0.245 28.455 28.738 -0.064 0.000 0.902 22 Q HN 0.570 nan 8.270 nan 0.000 0.421 23 S N -1.136 114.430 115.700 -0.224 0.000 2.555 23 S HA 0.036 4.506 4.470 -0.000 0.000 0.230 23 S C 1.100 175.300 174.600 -0.665 0.000 0.978 23 S CA 0.644 58.547 58.200 -0.495 0.000 0.934 23 S CB 0.132 62.935 63.200 -0.661 0.000 0.766 23 S HN 0.682 nan 8.310 nan 0.000 0.533 24 G N 0.480 109.085 108.800 -0.326 0.000 2.155 24 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 24 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 24 G C 0.422 175.283 174.900 -0.064 0.000 0.983 24 G CA 0.392 45.375 45.100 -0.195 0.000 0.676 24 G HN 0.536 nan 8.290 nan 0.000 0.528 25 F N -0.728 119.223 119.950 0.002 0.000 2.656 25 F HA 0.391 4.918 4.527 -0.000 0.000 0.291 25 F C 2.343 178.140 175.800 -0.005 0.000 1.122 25 F CA -0.544 57.456 58.000 0.001 0.000 1.427 25 F CB -0.567 38.432 39.000 -0.002 0.000 1.125 25 F HN 0.203 nan 8.300 nan 0.000 0.583 26 I N 1.048 121.714 120.570 0.160 0.000 2.181 26 I HA -0.379 3.791 4.170 -0.000 0.000 0.247 26 I C 2.295 178.451 176.117 0.065 0.000 1.081 26 I CA 1.810 63.163 61.300 0.088 0.000 1.340 26 I CB -0.341 37.687 38.000 0.047 0.000 1.036 26 I HN 0.016 nan 8.210 nan 0.000 0.417 27 K N -0.177 120.263 120.400 0.066 0.000 2.152 27 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 27 K C 1.892 178.511 176.600 0.032 0.000 1.048 27 K CA 1.264 57.577 56.287 0.043 0.000 0.933 27 K CB -0.607 31.920 32.500 0.044 0.000 0.721 27 K HN 0.592 nan 8.250 nan 0.000 0.447 28 G N 0.624 109.448 108.800 0.040 0.000 2.848 28 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 28 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 28 G C 0.406 175.297 174.900 -0.015 0.000 1.152 28 G CA -0.216 44.886 45.100 0.002 0.000 0.789 28 G HN 0.162 nan 8.290 nan 0.000 0.531 29 M N 2.298 121.898 119.600 -0.001 0.000 2.238 29 M HA 0.452 4.932 4.480 -0.000 0.000 0.350 29 M C -0.190 176.102 176.300 -0.014 0.000 1.138 29 M CA -0.463 54.830 55.300 -0.013 0.000 1.040 29 M CB 1.590 34.190 32.600 0.000 0.000 1.639 29 M HN 0.044 nan 8.290 nan 0.000 0.451 30 T N 3.038 117.578 114.554 -0.024 0.000 2.888 30 T HA 0.777 5.127 4.350 -0.000 0.000 0.284 30 T C -0.507 174.179 174.700 -0.023 0.000 1.017 30 T CA -0.848 61.240 62.100 -0.020 0.000 1.022 30 T CB 1.440 70.296 68.868 -0.020 0.000 1.013 30 T HN 0.662 nan 8.240 nan 0.000 0.465 31 I N -0.853 119.707 120.570 -0.017 0.000 2.730 31 I HA 0.885 5.055 4.170 -0.000 0.000 0.298 31 I C -0.500 175.609 176.117 -0.014 0.000 1.089 31 I CA -0.954 60.335 61.300 -0.019 0.000 1.041 31 I CB 2.517 40.507 38.000 -0.016 0.000 1.235 31 I HN 0.953 nan 8.210 nan 0.000 0.423 32 S N 2.653 118.345 115.700 -0.014 0.000 2.607 32 S HA 0.642 5.112 4.470 -0.000 0.000 0.273 32 S C -1.169 173.424 174.600 -0.012 0.000 1.148 32 S CA -0.959 57.235 58.200 -0.011 0.000 0.833 32 S CB 1.616 64.812 63.200 -0.007 0.000 1.130 32 S HN 0.774 nan 8.310 nan 0.000 0.470 33 Q N 0.677 120.470 119.800 -0.012 0.000 2.271 33 Q HA 0.695 5.035 4.340 -0.000 0.000 0.258 33 Q C -0.446 175.542 176.000 -0.020 0.000 0.936 33 Q CA -0.885 54.907 55.803 -0.018 0.000 0.909 33 Q CB 1.914 30.641 28.738 -0.019 0.000 1.253 33 Q HN 0.743 nan 8.270 nan 0.000 0.440 34 V N -0.252 119.645 119.914 -0.028 0.000 3.141 34 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 34 V C -1.206 174.843 176.094 -0.074 0.000 1.157 34 V CA -1.193 61.087 62.300 -0.034 0.000 1.041 34 V CB 1.672 33.489 31.823 -0.011 0.000 1.071 34 V HN 0.577 nan 8.190 nan 0.000 0.441 35 L N 1.521 122.682 121.223 -0.104 0.000 2.322 35 L HA 0.975 5.315 4.340 -0.000 0.000 0.279 35 L C 0.525 177.190 176.870 -0.341 0.000 1.036 35 L CA 0.845 55.550 54.840 -0.226 0.000 0.807 35 L CB 1.400 43.311 42.059 -0.247 0.000 1.226 35 L HN 1.212 nan 8.230 nan 0.000 0.433 36 G N 1.731 110.242 108.800 -0.482 0.000 3.022 36 G HA2 0.708 4.668 3.960 -0.000 0.000 0.284 36 G HA3 0.708 4.668 3.960 -0.000 0.000 0.284 36 G C -1.801 172.626 174.900 -0.788 0.000 1.375 36 G CA -0.415 44.403 45.100 -0.469 0.000 0.902 36 G HN 0.273 nan 8.290 nan 0.000 0.538 37 F N -1.208 118.748 119.950 0.010 0.000 2.601 37 F HA 0.728 5.255 4.527 -0.000 0.000 0.309 37 F C 0.659 176.463 175.800 0.007 0.000 1.089 37 F CA -0.346 57.658 58.000 0.007 0.000 0.940 37 F CB 2.497 41.500 39.000 0.005 0.000 1.273 37 F HN 0.808 nan 8.300 nan 0.000 0.450 38 G N 0.579 109.486 108.800 0.178 0.000 3.251 38 G HA2 0.515 4.475 3.960 -0.000 0.000 0.248 38 G HA3 0.515 4.475 3.960 -0.000 0.000 0.248 38 G C -1.839 173.118 174.900 0.096 0.000 1.320 38 G CA -0.886 44.280 45.100 0.110 0.000 0.982 38 G HN 0.547 nan 8.290 nan 0.000 0.575 39 N N -0.626 118.110 118.700 0.060 0.000 2.319 39 N HA 0.450 5.190 4.740 -0.000 0.000 0.305 39 N C 0.214 175.745 175.510 0.035 0.000 1.103 39 N CA -0.639 52.437 53.050 0.044 0.000 0.815 39 N CB 2.036 40.542 38.487 0.031 0.000 1.288 39 N HN 0.644 nan 8.380 nan 0.000 0.493 55 T N -0.866 113.756 114.554 0.114 0.000 2.860 55 T HA 0.506 4.856 4.350 -0.000 0.000 0.299 55 T C 0.327 175.107 174.700 0.133 0.000 1.045 55 T CA -0.813 61.346 62.100 0.097 0.000 1.071 55 T CB 0.848 69.752 68.868 0.060 0.000 0.985 55 T HN 0.458 nan 8.240 nan 0.000 0.537 56 L N 2.153 123.412 121.223 0.060 0.000 2.307 56 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 56 L C -0.920 175.893 176.870 -0.094 0.000 1.023 56 L CA -1.006 53.811 54.840 -0.039 0.000 0.810 56 L CB 1.154 43.203 42.059 -0.018 0.000 1.231 56 L HN 0.654 nan 8.230 nan 0.000 0.423 57 L N 3.971 125.081 121.223 -0.189 0.000 2.385 57 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 57 L C -0.014 176.766 176.870 -0.150 0.000 0.990 57 L CA -0.652 54.110 54.840 -0.130 0.000 0.821 57 L CB 1.977 43.979 42.059 -0.095 0.000 1.279 57 L HN 0.607 nan 8.230 nan 0.000 0.412 58 A N 3.838 126.602 122.820 -0.094 0.000 2.354 58 A HA 0.630 4.950 4.320 -0.000 0.000 0.281 58 A C -0.358 177.189 177.584 -0.062 0.000 1.174 58 A CA -0.341 51.648 52.037 -0.079 0.000 0.828 58 A CB 0.260 19.228 19.000 -0.053 0.000 1.099 58 A HN 0.593 nan 8.150 nan 0.000 0.516 59 K N 1.308 121.671 120.400 -0.062 0.000 2.395 59 K HA 0.651 4.971 4.320 -0.000 0.000 0.245 59 K C -1.172 175.411 176.600 -0.028 0.000 1.017 59 K CA -0.720 55.543 56.287 -0.039 0.000 0.852 59 K CB 2.192 34.671 32.500 -0.036 0.000 1.311 59 K HN 0.370 nan 8.250 nan 0.000 0.452 60 V N 1.491 121.393 119.914 -0.019 0.000 2.513 60 V HA 0.313 4.432 4.120 -0.000 0.000 0.299 60 V C -0.251 175.835 176.094 -0.014 0.000 1.035 60 V CA -0.825 61.465 62.300 -0.016 0.000 0.889 60 V CB 1.662 33.476 31.823 -0.016 0.000 0.988 60 V HN 0.629 nan 8.190 nan 0.000 0.440 61 K N 3.908 124.300 120.400 -0.015 0.000 2.235 61 K HA 0.679 4.999 4.320 -0.000 0.000 0.266 61 K C -1.333 175.244 176.600 -0.038 0.000 0.980 61 K CA -0.342 55.933 56.287 -0.019 0.000 0.849 61 K CB 1.678 34.177 32.500 -0.002 0.000 1.098 61 K HN 0.446 nan 8.250 nan 0.000 0.445 62 V N 3.916 123.790 119.914 -0.066 0.000 2.483 62 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 62 V C -0.652 175.377 176.094 -0.108 0.000 1.035 62 V CA -0.609 61.646 62.300 -0.074 0.000 0.896 62 V CB 1.584 33.363 31.823 -0.074 0.000 0.986 62 V HN 0.876 nan 8.190 nan 0.000 0.447 63 E N 4.136 124.283 120.200 -0.088 0.000 2.302 63 E HA 0.516 4.866 4.350 -0.000 0.000 0.263 63 E C -1.578 174.969 176.600 -0.088 0.000 0.897 63 E CA -0.327 56.013 56.400 -0.101 0.000 0.809 63 E CB 2.057 31.713 29.700 -0.074 0.000 1.270 63 E HN 0.661 nan 8.360 nan 0.000 0.410 64 I N 3.359 123.863 120.570 -0.110 0.000 2.582 64 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 64 I C -1.559 174.487 176.117 -0.119 0.000 1.066 64 I CA -0.828 60.410 61.300 -0.104 0.000 1.053 64 I CB 1.811 39.746 38.000 -0.108 0.000 1.241 64 I HN 0.225 nan 8.210 nan 0.000 0.421 65 V N 7.344 127.192 119.914 -0.111 0.000 2.370 65 V HA 0.786 4.906 4.120 -0.000 0.000 0.279 65 V C 0.332 176.328 176.094 -0.163 0.000 1.029 65 V CA -0.178 62.048 62.300 -0.123 0.000 0.870 65 V CB 0.953 32.715 31.823 -0.102 0.000 0.984 65 V HN 0.870 nan 8.190 nan 0.000 0.451 66 A N 3.392 126.101 122.820 -0.185 0.000 2.479 66 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 66 A C -0.805 176.646 177.584 -0.221 0.000 1.121 66 A CA -0.776 51.130 52.037 -0.219 0.000 0.743 66 A CB 0.840 19.699 19.000 -0.235 0.000 1.323 66 A HN 0.889 nan 8.150 nan 0.000 0.415 67 H N 0.211 119.226 119.070 -0.091 0.000 2.928 67 H HA 0.069 4.625 4.556 -0.000 0.000 0.338 67 H C 0.791 176.080 175.328 -0.065 0.000 1.047 67 H CA 1.373 57.385 56.048 -0.058 0.000 1.435 67 H CB 0.867 30.608 29.762 -0.035 0.000 1.428 67 H HN 0.946 nan 8.280 nan 0.000 0.590 68 D N 2.897 123.341 120.400 0.073 0.000 2.149 68 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 68 D C 1.926 178.242 176.300 0.026 0.000 1.001 68 D CA 1.800 55.817 54.000 0.029 0.000 0.849 68 D CB 0.030 40.849 40.800 0.030 0.000 0.939 68 D HN 0.689 nan 8.370 nan 0.000 0.449 69 A N -0.373 122.475 122.820 0.047 0.000 2.119 69 A HA 0.235 4.555 4.320 -0.000 0.000 0.217 69 A C 2.088 179.686 177.584 0.024 0.000 1.153 69 A CA 1.398 53.452 52.037 0.028 0.000 0.692 69 A CB -0.431 18.582 19.000 0.021 0.000 0.799 69 A HN 0.328 nan 8.150 nan 0.000 0.458 70 A N -0.855 121.971 122.820 0.010 0.000 2.275 70 A HA 0.356 4.676 4.320 -0.000 0.000 0.212 70 A C 1.846 179.361 177.584 -0.115 0.000 1.201 70 A CA 0.725 52.733 52.037 -0.049 0.000 0.843 70 A CB -0.339 18.576 19.000 -0.141 0.000 0.873 70 A HN 0.227 nan 8.150 nan 0.000 0.492 71 V N 0.247 120.116 119.914 -0.076 0.000 2.255 71 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 71 V C 2.583 178.646 176.094 -0.052 0.000 1.051 71 V CA 2.217 64.469 62.300 -0.081 0.000 1.018 71 V CB -0.531 31.261 31.823 -0.051 0.000 0.641 71 V HN 0.505 nan 8.190 nan 0.000 0.445 72 E N -0.171 120.019 120.200 -0.017 0.000 2.077 72 E HA -0.250 4.099 4.350 -0.000 0.000 0.193 72 E C 2.233 178.844 176.600 0.018 0.000 0.989 72 E CA 1.492 57.894 56.400 0.003 0.000 0.800 72 E CB -0.236 29.473 29.700 0.015 0.000 0.746 72 E HN 0.752 nan 8.360 nan 0.000 0.452 73 E N -0.008 120.214 120.200 0.037 0.000 2.077 73 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 73 E C 2.072 178.732 176.600 0.101 0.000 0.989 73 E CA 1.139 57.600 56.400 0.101 0.000 0.800 73 E CB -0.036 29.791 29.700 0.211 0.000 0.746 73 E HN 0.048 nan 8.360 nan 0.000 0.452 74 M N 0.576 120.170 119.600 -0.009 0.000 2.117 74 M HA -0.118 4.362 4.480 -0.000 0.000 0.262 74 M C 1.899 178.192 176.300 -0.011 0.000 1.065 74 M CA 1.408 56.672 55.300 -0.059 0.000 1.114 74 M CB -0.137 32.326 32.600 -0.229 0.000 1.361 74 M HN 0.184 nan 8.290 nan 0.000 0.408 75 I N -1.036 119.523 120.570 -0.018 0.000 2.179 75 I HA -0.328 3.841 4.170 -0.000 0.000 0.242 75 I C 2.005 178.132 176.117 0.016 0.000 1.088 75 I CA 1.665 62.961 61.300 -0.005 0.000 1.357 75 I CB -0.772 37.226 38.000 -0.004 0.000 1.051 75 I HN 0.305 nan 8.210 nan 0.000 0.409 76 T N -0.102 114.470 114.554 0.030 0.000 2.684 76 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 76 T C 1.908 176.634 174.700 0.044 0.000 1.036 76 T CA 2.096 64.219 62.100 0.037 0.000 1.148 76 T CB -0.404 68.492 68.868 0.046 0.000 0.863 76 T HN 0.377 nan 8.240 nan 0.000 0.436 77 T N 2.159 116.754 114.554 0.068 0.000 2.674 77 T HA -0.001 4.349 4.350 -0.000 0.000 0.265 77 T C 2.011 176.742 174.700 0.052 0.000 1.039 77 T CA 1.125 63.273 62.100 0.079 0.000 1.150 77 T CB -0.473 68.488 68.868 0.155 0.000 0.864 77 T HN 0.309 nan 8.240 nan 0.000 0.427 78 I N 1.002 121.596 120.570 0.040 0.000 2.127 78 I HA -0.201 3.969 4.170 -0.000 0.000 0.241 78 I C 2.805 178.931 176.117 0.016 0.000 1.075 78 I CA 1.035 62.346 61.300 0.019 0.000 1.334 78 I CB -0.540 37.457 38.000 -0.004 0.000 1.040 78 I HN 0.169 nan 8.210 nan 0.000 0.405 79 S N 0.109 115.819 115.700 0.016 0.000 2.368 79 S HA -0.315 4.154 4.470 -0.000 0.000 0.226 79 S C 2.005 176.615 174.600 0.017 0.000 1.044 79 S CA 1.712 59.922 58.200 0.016 0.000 1.062 79 S CB -0.395 62.815 63.200 0.018 0.000 0.931 79 S HN 0.455 nan 8.310 nan 0.000 0.440 80 Q N 0.199 120.011 119.800 0.020 0.000 2.124 80 Q HA -0.032 4.308 4.340 -0.000 0.000 0.202 80 Q C 2.429 178.438 176.000 0.015 0.000 0.977 80 Q CA 1.365 57.179 55.803 0.018 0.000 0.850 80 Q CB -0.303 28.447 28.738 0.020 0.000 0.901 80 Q HN 0.611 nan 8.270 nan 0.000 0.429 81 A N 0.237 123.068 122.820 0.017 0.000 1.968 81 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 81 A C 2.007 179.597 177.584 0.010 0.000 1.169 81 A CA 1.526 53.571 52.037 0.014 0.000 0.638 81 A CB -0.166 18.845 19.000 0.017 0.000 0.812 81 A HN 0.337 nan 8.150 nan 0.000 0.446 82 V N -2.245 117.675 119.914 0.010 0.000 3.605 82 V HA 0.203 4.323 4.120 -0.000 0.000 0.284 82 V C 0.547 176.646 176.094 0.009 0.000 1.386 82 V CA 0.205 62.510 62.300 0.008 0.000 1.053 82 V CB -0.688 31.139 31.823 0.006 0.000 0.857 82 V HN 0.527 nan 8.190 nan 0.000 0.436 83 K N 1.343 121.749 120.400 0.010 0.000 2.295 83 K HA 0.396 4.716 4.320 -0.000 0.000 0.270 83 K C 0.635 177.241 176.600 0.009 0.000 1.011 83 K CA 0.619 56.913 56.287 0.011 0.000 0.953 83 K CB 1.317 33.824 32.500 0.012 0.000 0.956 83 K HN 0.415 nan 8.250 nan 0.000 0.477 84 T N -2.091 112.468 114.554 0.009 0.000 3.340 84 T HA 0.267 4.617 4.350 -0.000 0.000 0.272 84 T C 0.684 175.390 174.700 0.009 0.000 0.965 84 T CA 0.349 62.454 62.100 0.008 0.000 1.040 84 T CB -0.121 68.751 68.868 0.007 0.000 1.183 84 T HN 1.181 nan 8.240 nan 0.000 0.478 85 G N 1.551 110.357 108.800 0.010 0.000 3.269 85 G HA2 0.188 4.148 3.960 -0.000 0.000 0.668 85 G HA3 0.188 4.148 3.960 -0.000 0.000 0.668 85 G C -0.711 174.195 174.900 0.011 0.000 1.100 85 G CA 0.031 45.138 45.100 0.011 0.000 0.940 85 G HN 0.833 nan 8.290 nan 0.000 0.438 90 G N 0.857 109.675 108.800 0.031 0.000 2.342 90 G HA2 0.267 4.227 3.960 -0.000 0.000 0.220 90 G HA3 0.267 4.227 3.960 -0.000 0.000 0.220 90 G C -1.466 173.468 174.900 0.056 0.000 1.243 90 G CA -0.070 45.056 45.100 0.043 0.000 1.083 90 G HN 0.393 nan 8.290 nan 0.000 0.500 91 K N -1.183 119.264 120.400 0.078 0.000 2.579 91 K HA 0.768 5.088 4.320 -0.000 0.000 0.284 91 K C -1.547 175.121 176.600 0.113 0.000 0.990 91 K CA -1.045 55.307 56.287 0.108 0.000 0.880 91 K CB 1.907 34.495 32.500 0.146 0.000 1.488 91 K HN 0.816 nan 8.250 nan 0.000 0.425 92 I N 1.547 122.186 120.570 0.115 0.000 2.608 92 I HA 0.542 4.711 4.170 -0.000 0.000 0.295 92 I C -1.145 175.062 176.117 0.151 0.000 1.049 92 I CA -1.097 60.216 61.300 0.022 0.000 1.063 92 I CB 1.632 39.623 38.000 -0.015 0.000 1.248 92 I HN 0.640 nan 8.210 nan 0.000 0.424 93 F N 3.660 123.605 119.950 -0.009 0.000 2.588 93 F HA 0.840 5.367 4.527 -0.000 0.000 0.310 93 F C -1.121 174.670 175.800 -0.015 0.000 1.082 93 F CA -1.256 56.739 58.000 -0.009 0.000 0.929 93 F CB 0.925 39.922 39.000 -0.006 0.000 1.254 93 F HN -0.024 nan 8.300 nan 0.000 0.455 94 V N 2.056 122.063 119.914 0.155 0.000 2.513 94 V HA 0.794 4.914 4.120 -0.000 0.000 0.299 94 V C -0.364 175.787 176.094 0.095 0.000 1.035 94 V CA -0.359 61.973 62.300 0.054 0.000 0.889 94 V CB 1.508 33.344 31.823 0.022 0.000 0.988 94 V HN 1.112 nan 8.190 nan 0.000 0.440 95 S N 4.860 120.595 115.700 0.060 0.000 2.661 95 S HA 0.783 5.253 4.470 -0.000 0.000 0.285 95 S C -3.217 171.396 174.600 0.022 0.000 1.138 95 S CA -1.700 56.537 58.200 0.062 0.000 0.855 95 S CB 2.598 65.858 63.200 0.099 0.000 1.136 95 S HN 0.495 nan 8.310 nan 0.000 0.484 96 P HA 0.470 nan 4.420 nan 0.000 0.278 96 P C -1.132 176.167 177.300 -0.002 0.000 1.238 96 P CA -0.493 62.610 63.100 0.005 0.000 0.794 96 P CB 0.931 32.636 31.700 0.008 0.000 0.955 97 V N 2.764 122.670 119.914 -0.013 0.000 2.531 97 V HA 0.153 4.273 4.120 -0.000 0.000 0.301 97 V C 0.690 176.775 176.094 -0.015 0.000 1.034 97 V CA -0.251 62.038 62.300 -0.018 0.000 0.865 97 V CB 1.732 33.533 31.823 -0.036 0.000 0.995 97 V HN 0.429 nan 8.190 nan 0.000 0.424 98 D N 2.515 122.909 120.400 -0.010 0.000 2.137 98 D HA 0.030 4.670 4.640 -0.000 0.000 0.202 98 D C 0.731 177.026 176.300 -0.009 0.000 0.970 98 D CA 1.129 55.125 54.000 -0.006 0.000 0.837 98 D CB 0.571 41.369 40.800 -0.003 0.000 0.981 98 D HN 0.881 nan 8.370 nan 0.000 0.475 99 E N -0.714 119.478 120.200 -0.013 0.000 2.407 99 E HA 0.496 4.846 4.350 -0.000 0.000 0.279 99 E C -1.368 175.219 176.600 -0.022 0.000 1.012 99 E CA -0.886 55.505 56.400 -0.015 0.000 0.800 99 E CB 1.942 31.638 29.700 -0.007 0.000 1.276 99 E HN -0.010 nan 8.360 nan 0.000 0.452 100 I N 1.862 122.416 120.570 -0.026 0.000 2.498 100 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 100 I C -1.746 174.359 176.117 -0.020 0.000 1.032 100 I CA -1.002 60.279 61.300 -0.031 0.000 1.073 100 I CB 1.780 39.746 38.000 -0.056 0.000 1.251 100 I HN 0.482 nan 8.210 nan 0.000 0.426 101 V N 7.436 127.341 119.914 -0.016 0.000 2.604 101 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 101 V C -0.362 175.726 176.094 -0.009 0.000 1.043 101 V CA -0.720 61.574 62.300 -0.009 0.000 0.888 101 V CB 2.137 33.956 31.823 -0.006 0.000 0.995 101 V HN 0.657 nan 8.190 nan 0.000 0.429 102 R N 5.009 125.507 120.500 -0.004 0.000 2.297 102 R HA 0.565 4.905 4.340 -0.000 0.000 0.308 102 R C -0.464 175.835 176.300 -0.001 0.000 1.029 102 R CA -0.378 55.720 56.100 -0.003 0.000 0.929 102 R CB 1.410 31.711 30.300 0.001 0.000 1.046 102 R HN 0.563 nan 8.270 nan 0.000 0.461 103 I N 0.000 120.569 120.570 -0.001 0.000 2.984 103 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 103 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 103 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494