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 1ous_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGXXX DATA SEQUENCE XYNDAVVVIN WPLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 T N 2.598 117.130 114.554 -0.037 0.000 2.940 2 T HA 0.459 4.809 4.350 0.001 0.000 0.309 2 T C -0.203 174.451 174.700 -0.076 0.000 1.056 2 T CA 0.314 62.382 62.100 -0.054 0.000 1.137 2 T CB 0.218 69.048 68.868 -0.064 0.000 0.976 2 T HN 0.520 nan 8.240 nan 0.000 0.547 3 Q N 0.430 120.179 119.800 -0.085 0.000 2.423 3 Q HA 0.537 4.878 4.340 0.001 0.000 0.278 3 Q C 0.871 176.771 176.000 -0.167 0.000 1.097 3 Q CA -0.376 55.362 55.803 -0.109 0.000 0.809 3 Q CB 2.027 30.740 28.738 -0.041 0.000 1.391 3 Q HN 0.971 nan 8.270 nan 0.000 0.428 4 G N 0.029 108.660 108.800 -0.283 0.000 2.159 4 G HA2 -0.227 3.734 3.960 0.001 0.000 0.256 4 G HA3 -0.227 3.734 3.960 0.001 0.000 0.256 4 G C -0.212 174.331 174.900 -0.595 0.000 0.977 4 G CA 0.268 45.175 45.100 -0.322 0.000 0.652 4 G HN 0.340 nan 8.290 nan 0.000 0.531 5 V N 0.730 120.182 119.914 -0.769 0.000 2.459 5 V HA 0.829 4.949 4.120 0.001 0.000 0.295 5 V C -0.422 175.185 176.094 -0.811 0.000 1.029 5 V CA -0.682 61.266 62.300 -0.587 0.000 0.874 5 V CB 1.334 32.990 31.823 -0.277 0.000 0.985 5 V HN 0.239 nan 8.190 nan 0.000 0.438 6 F N 1.059 120.988 119.950 -0.034 0.000 2.565 6 F HA 0.543 5.070 4.527 0.001 0.000 0.313 6 F C 0.383 176.120 175.800 -0.106 0.000 1.091 6 F CA -0.725 57.251 58.000 -0.040 0.000 0.915 6 F CB 2.224 41.206 39.000 -0.029 0.000 1.208 6 F HN 0.242 nan 8.300 nan 0.000 0.453 7 T N 4.549 119.169 114.554 0.109 0.000 2.781 7 T HA 0.577 4.928 4.350 0.001 0.000 0.305 7 T C -0.326 174.325 174.700 -0.081 0.000 1.001 7 T CA -0.320 61.774 62.100 -0.009 0.000 0.950 7 T CB 0.160 69.034 68.868 0.010 0.000 0.955 7 T HN 0.158 nan 8.240 nan 0.000 0.471 8 L N 5.645 126.694 121.223 -0.290 0.000 2.400 8 L HA 0.556 4.897 4.340 0.001 0.000 0.264 8 L C -1.784 174.890 176.870 -0.327 0.000 1.061 8 L CA -2.308 52.191 54.840 -0.569 0.000 0.799 8 L CB 0.229 41.640 42.059 -1.081 0.000 1.240 8 L HN 0.352 nan 8.230 nan 0.000 0.461 9 P HA 0.121 nan 4.420 nan 0.000 0.269 9 P C -1.015 176.198 177.300 -0.146 0.000 1.209 9 P CA -0.401 62.624 63.100 -0.125 0.000 0.776 9 P CB 0.650 32.324 31.700 -0.043 0.000 0.876 10 A N 3.177 125.948 122.820 -0.080 0.000 2.466 10 A HA 0.063 4.383 4.320 0.001 0.000 0.238 10 A C 0.908 178.467 177.584 -0.043 0.000 1.074 10 A CA -0.180 51.819 52.037 -0.062 0.000 0.774 10 A CB -0.742 18.237 19.000 -0.036 0.000 1.015 10 A HN 0.732 nan 8.150 nan 0.000 0.498 11 N N -0.132 118.552 118.700 -0.026 0.000 2.714 11 N HA -0.139 4.602 4.740 0.001 0.000 0.252 11 N C -0.541 174.969 175.510 -0.001 0.000 1.014 11 N CA 1.639 54.685 53.050 -0.006 0.000 0.735 11 N CB -1.378 37.107 38.487 -0.004 0.000 0.924 11 N HN 0.678 nan 8.380 nan 0.000 0.540 12 T N 0.589 115.140 114.554 -0.004 0.000 2.824 12 T HA 0.370 4.721 4.350 0.001 0.000 0.282 12 T C 0.629 175.380 174.700 0.085 0.000 0.993 12 T CA -0.703 61.403 62.100 0.010 0.000 0.967 12 T CB 1.941 70.770 68.868 -0.064 0.000 0.960 12 T HN 0.064 nan 8.240 nan 0.000 0.441 13 R N 2.060 122.607 120.500 0.078 0.000 2.438 13 R HA 0.574 4.914 4.340 0.001 0.000 0.287 13 R C -0.541 175.862 176.300 0.172 0.000 1.077 13 R CA -0.285 55.850 56.100 0.059 0.000 1.034 13 R CB 0.338 30.640 30.300 0.003 0.000 0.993 13 R HN 0.640 nan 8.270 nan 0.000 0.459 14 F N -1.683 118.272 119.950 0.008 0.000 2.626 14 F HA 0.697 5.224 4.527 0.001 0.000 0.311 14 F C -0.235 175.606 175.800 0.069 0.000 1.088 14 F CA -1.442 56.599 58.000 0.069 0.000 0.949 14 F CB 1.068 40.085 39.000 0.027 0.000 1.322 14 F HN 0.480 nan 8.300 nan 0.000 0.461 15 G N 0.547 109.471 108.800 0.206 0.000 2.389 15 G HA2 0.572 4.532 3.960 0.001 0.000 0.328 15 G HA3 0.572 4.532 3.960 0.001 0.000 0.328 15 G C -1.899 173.147 174.900 0.244 0.000 1.133 15 G CA -1.044 44.109 45.100 0.088 0.000 0.891 15 G HN 1.079 nan 8.290 nan 0.000 0.485 16 V N 1.450 121.459 119.914 0.158 0.000 2.569 16 V HA 0.779 4.900 4.120 0.001 0.000 0.301 16 V C -0.631 175.532 176.094 0.115 0.000 1.044 16 V CA -0.364 62.088 62.300 0.253 0.000 0.874 16 V CB 2.044 34.096 31.823 0.382 0.000 1.002 16 V HN 0.827 nan 8.190 nan 0.000 0.424 17 T N 6.113 120.693 114.554 0.043 0.000 2.881 17 T HA 0.824 5.175 4.350 0.001 0.000 0.290 17 T C -0.473 174.059 174.700 -0.280 0.000 1.000 17 T CA -0.069 61.898 62.100 -0.222 0.000 0.978 17 T CB 1.631 70.358 68.868 -0.236 0.000 0.997 17 T HN 1.149 nan 8.240 nan 0.000 0.443 18 A N 2.802 125.321 122.820 -0.501 0.000 2.342 18 A HA 0.902 5.222 4.320 0.001 0.000 0.323 18 A C -1.297 175.984 177.584 -0.506 0.000 1.125 18 A CA -0.645 51.213 52.037 -0.298 0.000 0.785 18 A CB 0.647 19.641 19.000 -0.011 0.000 1.221 18 A HN 0.697 nan 8.150 nan 0.000 0.463 19 F N 0.839 120.799 119.950 0.017 0.000 2.508 19 F HA 0.699 5.227 4.527 0.001 0.000 0.325 19 F C 0.586 176.403 175.800 0.028 0.000 1.090 19 F CA -0.411 57.594 58.000 0.009 0.000 0.945 19 F CB 2.436 41.445 39.000 0.015 0.000 1.156 19 F HN 0.700 nan 8.300 nan 0.000 0.463 20 A N 2.138 125.077 122.820 0.198 0.000 2.342 20 A HA 0.723 5.044 4.320 0.001 0.000 0.323 20 A C -0.697 176.950 177.584 0.105 0.000 1.125 20 A CA -0.623 51.490 52.037 0.126 0.000 0.785 20 A CB 0.748 19.797 19.000 0.082 0.000 1.221 20 A HN 0.783 nan 8.150 nan 0.000 0.463 21 N N 1.137 119.884 118.700 0.077 0.000 2.697 21 N HA 0.273 5.013 4.740 0.001 0.000 0.253 21 N C -1.274 174.255 175.510 0.032 0.000 1.604 21 N CA 0.049 53.129 53.050 0.049 0.000 0.772 21 N CB 1.400 39.912 38.487 0.042 0.000 1.267 21 N HN 0.619 nan 8.380 nan 0.000 0.510 22 S N -0.726 114.991 115.700 0.029 0.000 2.565 22 S HA 0.283 4.753 4.470 0.001 0.000 0.269 22 S C 0.921 175.530 174.600 0.015 0.000 1.153 22 S CA -0.326 57.883 58.200 0.016 0.000 0.835 22 S CB 1.009 64.217 63.200 0.013 0.000 1.122 22 S HN 0.218 nan 8.310 nan 0.000 0.462 23 S N 1.546 117.251 115.700 0.008 0.000 2.453 23 S HA 0.239 4.709 4.470 0.001 0.000 0.231 23 S C 0.970 175.576 174.600 0.010 0.000 1.005 23 S CA 0.484 58.689 58.200 0.008 0.000 0.949 23 S CB -0.618 62.584 63.200 0.004 0.000 0.774 23 S HN 1.092 nan 8.310 nan 0.000 0.510 24 G N 0.509 109.316 108.800 0.010 0.000 2.434 24 G HA2 0.505 4.466 3.960 0.001 0.000 0.330 24 G HA3 0.505 4.466 3.960 0.001 0.000 0.330 24 G C -0.743 174.169 174.900 0.020 0.000 1.155 24 G CA -0.657 44.450 45.100 0.012 0.000 0.917 24 G HN 0.166 nan 8.290 nan 0.000 0.493 25 T N 2.373 116.939 114.554 0.021 0.000 2.853 25 T HA 0.154 4.505 4.350 0.001 0.000 0.298 25 T C 0.108 174.828 174.700 0.034 0.000 0.978 25 T CA 0.196 62.313 62.100 0.028 0.000 1.152 25 T CB 0.617 69.500 68.868 0.026 0.000 0.914 25 T HN 0.333 nan 8.240 nan 0.000 0.539 26 Q N 2.596 122.424 119.800 0.047 0.000 2.257 26 Q HA 0.339 4.679 4.340 0.001 0.000 0.255 26 Q C -0.232 175.809 176.000 0.068 0.000 0.920 26 Q CA -0.207 55.631 55.803 0.057 0.000 0.927 26 Q CB 1.543 30.325 28.738 0.074 0.000 1.229 26 Q HN 0.528 nan 8.270 nan 0.000 0.433 27 T N 2.009 116.598 114.554 0.058 0.000 2.821 27 T HA 0.405 4.756 4.350 0.001 0.000 0.307 27 T C -0.212 174.522 174.700 0.055 0.000 1.034 27 T CA -0.409 61.722 62.100 0.051 0.000 0.953 27 T CB 0.766 69.650 68.868 0.026 0.000 0.968 27 T HN 0.200 nan 8.240 nan 0.000 0.462 28 V N 4.523 124.482 119.914 0.075 0.000 2.347 28 V HA 0.461 4.581 4.120 0.001 0.000 0.280 28 V C 0.012 176.063 176.094 -0.071 0.000 1.021 28 V CA -0.920 61.424 62.300 0.072 0.000 0.847 28 V CB 1.326 33.286 31.823 0.228 0.000 0.990 28 V HN 0.741 nan 8.190 nan 0.000 0.444 29 N N 3.486 122.151 118.700 -0.058 0.000 2.362 29 N HA 0.618 5.358 4.740 0.001 0.000 0.298 29 N C -1.162 174.303 175.510 -0.074 0.000 1.048 29 N CA -0.341 52.641 53.050 -0.113 0.000 0.858 29 N CB 2.045 40.494 38.487 -0.064 0.000 1.218 29 N HN 0.374 nan 8.380 nan 0.000 0.488 30 V N 4.229 124.075 119.914 -0.112 0.000 2.357 30 V HA 0.410 4.530 4.120 0.001 0.000 0.284 30 V C -0.223 175.873 176.094 0.004 0.000 1.018 30 V CA -0.716 61.577 62.300 -0.012 0.000 0.841 30 V CB 0.999 32.831 31.823 0.015 0.000 0.991 30 V HN 0.546 nan 8.190 nan 0.000 0.437 31 L N 5.469 126.710 121.223 0.030 0.000 2.282 31 L HA 0.626 4.967 4.340 0.001 0.000 0.288 31 L C -0.586 176.312 176.870 0.048 0.000 1.033 31 L CA -0.659 54.194 54.840 0.022 0.000 0.807 31 L CB 1.849 43.911 42.059 0.005 0.000 1.209 31 L HN 0.357 nan 8.230 nan 0.000 0.423 32 V N 2.210 122.154 119.914 0.050 0.000 2.378 32 V HA 0.360 4.481 4.120 0.001 0.000 0.288 32 V C 0.683 176.794 176.094 0.027 0.000 1.016 32 V CA 0.118 62.458 62.300 0.066 0.000 0.840 32 V CB 1.124 33.018 31.823 0.119 0.000 0.994 32 V HN 0.972 nan 8.190 nan 0.000 0.431 33 N N 3.973 122.677 118.700 0.008 0.000 2.747 33 N HA -0.258 4.482 4.740 0.001 0.000 0.249 33 N C 0.641 176.148 175.510 -0.005 0.000 1.107 33 N CA 0.977 54.024 53.050 -0.004 0.000 0.707 33 N CB -2.131 36.356 38.487 0.000 0.000 1.054 33 N HN 0.995 nan 8.380 nan 0.000 0.555 34 N N -4.449 114.248 118.700 -0.006 0.000 2.878 34 N HA -0.132 4.608 4.740 0.001 0.000 0.247 34 N C -0.029 175.477 175.510 -0.007 0.000 1.021 34 N CA 2.031 55.076 53.050 -0.009 0.000 0.873 34 N CB -1.677 36.803 38.487 -0.012 0.000 1.128 34 N HN 2.045 nan 8.380 nan 0.000 0.571 35 E N 0.067 120.266 120.200 -0.003 0.000 2.238 35 E HA 0.547 4.898 4.350 0.001 0.000 0.267 35 E C -0.222 176.373 176.600 -0.008 0.000 0.887 35 E CA -0.418 55.979 56.400 -0.006 0.000 0.769 35 E CB 0.878 30.575 29.700 -0.005 0.000 1.187 35 E HN 0.122 nan 8.360 nan 0.000 0.416 36 T N 1.565 116.108 114.554 -0.018 0.000 2.831 36 T HA 0.398 4.748 4.350 0.001 0.000 0.291 36 T C 1.055 175.735 174.700 -0.034 0.000 0.981 36 T CA 0.749 62.830 62.100 -0.032 0.000 1.174 36 T CB 0.578 69.421 68.868 -0.041 0.000 0.929 36 T HN 0.855 nan 8.240 nan 0.000 0.532 37 A N 2.733 125.530 122.820 -0.039 0.000 2.211 37 A HA 0.752 5.073 4.320 0.001 0.000 0.208 37 A C 0.874 178.410 177.584 -0.079 0.000 1.250 37 A CA 0.378 52.392 52.037 -0.038 0.000 0.935 37 A CB 0.542 19.543 19.000 0.001 0.000 0.982 37 A HN 0.991 nan 8.150 nan 0.000 0.490 38 A N -1.349 121.382 122.820 -0.148 0.000 2.605 38 A HA 0.654 4.974 4.320 0.001 0.000 0.294 38 A C -0.872 176.428 177.584 -0.474 0.000 1.062 38 A CA -0.185 51.682 52.037 -0.282 0.000 0.682 38 A CB 0.712 19.535 19.000 -0.296 0.000 1.278 38 A HN 0.236 nan 8.150 nan 0.000 0.410 39 T N 1.320 115.538 114.554 -0.560 0.000 3.032 39 T HA 0.673 5.024 4.350 0.001 0.000 0.312 39 T C -1.447 172.986 174.700 -0.444 0.000 1.078 39 T CA -0.144 61.654 62.100 -0.504 0.000 1.028 39 T CB 0.617 69.365 68.868 -0.200 0.000 1.091 39 T HN 0.455 nan 8.240 nan 0.000 0.457 40 F N 0.970 120.923 119.950 0.006 0.000 2.520 40 F HA 0.758 5.286 4.527 0.001 0.000 0.322 40 F C 0.419 176.221 175.800 0.004 0.000 1.103 40 F CA -1.156 56.843 58.000 -0.002 0.000 0.926 40 F CB 2.154 41.147 39.000 -0.011 0.000 1.154 40 F HN 0.380 nan 8.300 nan 0.000 0.453 41 S N 0.893 116.702 115.700 0.183 0.000 2.672 41 S HA 0.878 5.348 4.470 0.001 0.000 0.291 41 S C -0.329 174.320 174.600 0.082 0.000 1.145 41 S CA -0.860 57.403 58.200 0.104 0.000 1.013 41 S CB 1.819 65.057 63.200 0.064 0.000 1.017 41 S HN 1.125 nan 8.310 nan 0.000 0.487 42 G N 1.584 110.425 108.800 0.068 0.000 2.547 42 G HA2 0.535 4.496 3.960 0.001 0.000 0.291 42 G HA3 0.535 4.496 3.960 0.001 0.000 0.291 42 G C -2.353 172.573 174.900 0.043 0.000 1.471 42 G CA -0.469 44.659 45.100 0.048 0.000 0.798 42 G HN 0.443 nan 8.290 nan 0.000 0.504 43 Q N 0.110 119.930 119.800 0.034 0.000 2.353 43 Q HA 0.756 5.097 4.340 0.001 0.000 0.268 43 Q C -1.198 174.820 176.000 0.030 0.000 1.045 43 Q CA -0.677 55.145 55.803 0.032 0.000 0.811 43 Q CB 1.951 30.704 28.738 0.025 0.000 1.305 43 Q HN 0.922 nan 8.270 nan 0.000 0.447 44 S N 1.243 116.963 115.700 0.035 0.000 2.543 44 S HA 0.460 4.930 4.470 0.001 0.000 0.274 44 S C -0.440 174.182 174.600 0.036 0.000 1.149 44 S CA 0.117 58.338 58.200 0.035 0.000 0.866 44 S CB 1.090 64.317 63.200 0.045 0.000 1.111 44 S HN 0.669 nan 8.310 nan 0.000 0.457 45 T N 0.306 114.878 114.554 0.029 0.000 3.145 45 T HA 0.385 4.735 4.350 0.001 0.000 0.281 45 T C 0.043 174.757 174.700 0.024 0.000 1.003 45 T CA -0.392 61.722 62.100 0.024 0.000 0.901 45 T CB -0.288 68.590 68.868 0.016 0.000 1.112 45 T HN 0.455 nan 8.240 nan 0.000 0.535 46 N N 2.227 120.946 118.700 0.031 0.000 2.416 46 N HA 0.200 4.940 4.740 0.001 0.000 0.267 46 N C -0.029 175.509 175.510 0.047 0.000 1.294 46 N CA -0.189 52.878 53.050 0.029 0.000 0.891 46 N CB 0.471 38.973 38.487 0.024 0.000 1.238 46 N HN 0.320 nan 8.380 nan 0.000 0.508 47 N N 0.758 119.498 118.700 0.066 0.000 2.725 47 N HA -0.206 4.535 4.740 0.001 0.000 0.249 47 N C -0.365 175.270 175.510 0.208 0.000 1.103 47 N CA 0.638 53.762 53.050 0.123 0.000 0.707 47 N CB -0.955 37.553 38.487 0.035 0.000 1.043 47 N HN 0.465 nan 8.380 nan 0.000 0.553 48 A N -0.626 122.274 122.820 0.134 0.000 2.483 48 A HA 0.362 4.683 4.320 0.001 0.000 0.238 48 A C 0.625 178.255 177.584 0.075 0.000 1.070 48 A CA 0.032 52.125 52.037 0.093 0.000 0.770 48 A CB 0.610 19.635 19.000 0.042 0.000 1.008 48 A HN 0.293 nan 8.150 nan 0.000 0.497 49 V N 4.665 124.565 119.914 -0.022 0.000 2.338 49 V HA 0.043 4.164 4.120 0.001 0.000 0.255 49 V C 1.331 177.282 176.094 -0.237 0.000 1.082 49 V CA 0.550 62.700 62.300 -0.250 0.000 0.951 49 V CB -0.207 31.456 31.823 -0.266 0.000 1.102 49 V HN 0.787 nan 8.190 nan 0.000 0.489 50 I N 1.604 122.031 120.570 -0.238 0.000 3.444 50 I HA 0.485 4.655 4.170 0.001 0.000 0.287 50 I C 0.824 176.727 176.117 -0.356 0.000 1.302 50 I CA 0.495 61.688 61.300 -0.179 0.000 1.368 50 I CB -0.086 37.887 38.000 -0.045 0.000 1.048 50 I HN 0.574 nan 8.210 nan 0.000 0.487 51 G N 0.011 108.386 108.800 -0.708 0.000 2.498 51 G HA2 0.430 4.390 3.960 0.001 0.000 0.301 51 G HA3 0.430 4.390 3.960 0.001 0.000 0.301 51 G C -1.261 172.941 174.900 -1.163 0.000 1.577 51 G CA -0.221 44.106 45.100 -1.289 0.000 0.868 51 G HN 0.038 nan 8.290 nan 0.000 0.599 52 T N 0.536 114.682 114.554 -0.680 0.000 3.395 52 T HA 0.654 5.005 4.350 0.001 0.000 0.330 52 T C -0.895 173.729 174.700 -0.126 0.000 1.076 52 T CA -0.316 61.575 62.100 -0.348 0.000 1.070 52 T CB 1.139 69.849 68.868 -0.264 0.000 1.119 52 T HN 0.723 nan 8.240 nan 0.000 0.462 53 Q N 1.887 121.680 119.800 -0.012 0.000 2.553 53 Q HA 0.714 5.054 4.340 0.001 0.000 0.293 53 Q C -1.430 174.528 176.000 -0.071 0.000 1.038 53 Q CA -1.174 54.630 55.803 0.003 0.000 0.777 53 Q CB 2.850 31.638 28.738 0.084 0.000 1.487 53 Q HN 0.468 nan 8.270 nan 0.000 0.426 54 V N 2.161 122.004 119.914 -0.118 0.000 2.417 54 V HA 0.525 4.645 4.120 0.001 0.000 0.291 54 V C -0.548 175.360 176.094 -0.309 0.000 1.024 54 V CA -0.411 61.760 62.300 -0.215 0.000 0.861 54 V CB 1.103 32.849 31.823 -0.129 0.000 0.985 54 V HN 0.508 nan 8.190 nan 0.000 0.436 55 L N 3.497 124.342 121.223 -0.630 0.000 2.283 55 L HA 0.644 4.985 4.340 0.001 0.000 0.259 55 L C -0.233 176.329 176.870 -0.513 0.000 1.027 55 L CA -0.779 53.717 54.840 -0.574 0.000 0.828 55 L CB 2.145 43.818 42.059 -0.644 0.000 1.380 55 L HN 0.513 nan 8.230 nan 0.000 0.425 56 N N -0.123 118.476 118.700 -0.168 0.000 2.419 56 N HA 0.093 4.833 4.740 0.001 0.000 0.277 56 N C 0.649 176.269 175.510 0.183 0.000 1.006 56 N CA -0.098 52.957 53.050 0.008 0.000 0.923 56 N CB 1.926 40.410 38.487 -0.005 0.000 1.140 56 N HN 0.685 nan 8.380 nan 0.000 0.488 57 S N 2.035 117.901 115.700 0.277 0.000 2.537 57 S HA 0.060 4.530 4.470 0.001 0.000 0.240 57 S C 1.150 175.781 174.600 0.051 0.000 0.981 57 S CA 0.482 58.785 58.200 0.173 0.000 0.948 57 S CB -0.804 62.353 63.200 -0.072 0.000 0.759 57 S HN 1.002 nan 8.310 nan 0.000 0.531 58 G N 1.253 110.079 108.800 0.043 0.000 2.804 58 G HA2 -0.285 3.675 3.960 0.001 0.000 0.230 58 G HA3 -0.285 3.675 3.960 0.001 0.000 0.230 58 G C 0.705 175.602 174.900 -0.006 0.000 1.386 58 G CA 0.443 45.552 45.100 0.015 0.000 0.875 58 G HN 1.222 nan 8.290 nan 0.000 0.557 59 S N -0.956 114.740 115.700 -0.007 0.000 2.400 59 S HA -0.151 4.320 4.470 0.001 0.000 0.232 59 S C 2.536 177.124 174.600 -0.019 0.000 1.025 59 S CA 2.628 60.821 58.200 -0.012 0.000 0.993 59 S CB -0.537 62.658 63.200 -0.008 0.000 0.808 59 S HN 2.248 nan 8.310 nan 0.000 0.478 60 S N 0.377 116.064 115.700 -0.022 0.000 2.456 60 S HA 0.445 4.915 4.470 0.001 0.000 0.224 60 S C 1.862 176.432 174.600 -0.050 0.000 1.035 60 S CA 0.651 58.832 58.200 -0.030 0.000 0.940 60 S CB -0.756 62.428 63.200 -0.026 0.000 0.799 60 S HN 1.532 nan 8.310 nan 0.000 0.508 61 G N 1.457 110.217 108.800 -0.066 0.000 2.179 61 G HA2 -0.314 3.647 3.960 0.001 0.000 0.260 61 G HA3 -0.314 3.647 3.960 0.001 0.000 0.260 61 G C -0.016 174.796 174.900 -0.147 0.000 0.977 61 G CA 0.441 45.466 45.100 -0.124 0.000 0.641 61 G HN 0.765 nan 8.290 nan 0.000 0.533 62 K N 0.555 120.901 120.400 -0.090 0.000 2.297 62 K HA 0.535 4.856 4.320 0.001 0.000 0.286 62 K C -0.361 176.192 176.600 -0.078 0.000 1.053 62 K CA -0.368 55.872 56.287 -0.078 0.000 0.940 62 K CB 0.827 33.298 32.500 -0.048 0.000 1.019 62 K HN 0.061 nan 8.250 nan 0.000 0.475 63 V N 4.895 124.760 119.914 -0.081 0.000 2.531 63 V HA 0.264 4.385 4.120 0.001 0.000 0.301 63 V C -0.787 175.325 176.094 0.029 0.000 1.034 63 V CA -0.793 61.480 62.300 -0.045 0.000 0.865 63 V CB 1.531 33.230 31.823 -0.206 0.000 0.995 63 V HN 0.833 nan 8.190 nan 0.000 0.424 64 Q N 3.304 123.124 119.800 0.033 0.000 2.337 64 Q HA 0.721 5.061 4.340 0.001 0.000 0.270 64 Q C -1.892 174.143 176.000 0.059 0.000 1.043 64 Q CA -0.495 55.312 55.803 0.006 0.000 0.794 64 Q CB 2.498 31.218 28.738 -0.031 0.000 1.281 64 Q HN 0.571 nan 8.270 nan 0.000 0.446 65 V N 3.979 123.940 119.914 0.079 0.000 2.427 65 V HA 0.383 4.504 4.120 0.001 0.000 0.286 65 V C -0.541 175.592 176.094 0.065 0.000 1.034 65 V CA -0.479 61.888 62.300 0.113 0.000 0.893 65 V CB 1.613 33.559 31.823 0.206 0.000 0.982 65 V HN 0.810 nan 8.190 nan 0.000 0.452 66 Q N 3.094 122.926 119.800 0.052 0.000 2.353 66 Q HA 0.771 5.112 4.340 0.001 0.000 0.268 66 Q C -1.532 174.497 176.000 0.049 0.000 1.045 66 Q CA -0.709 55.116 55.803 0.037 0.000 0.811 66 Q CB 2.990 31.736 28.738 0.013 0.000 1.305 66 Q HN 0.548 nan 8.270 nan 0.000 0.447 67 V N 1.475 121.420 119.914 0.052 0.000 2.638 67 V HA 0.672 4.792 4.120 0.001 0.000 0.306 67 V C -0.670 175.447 176.094 0.039 0.000 1.052 67 V CA -0.579 61.756 62.300 0.057 0.000 0.885 67 V CB 1.898 33.769 31.823 0.079 0.000 0.999 67 V HN 0.935 nan 8.190 nan 0.000 0.424 68 S N 2.933 118.652 115.700 0.032 0.000 2.588 68 S HA 0.868 5.338 4.470 0.001 0.000 0.275 68 S C -1.321 173.291 174.600 0.021 0.000 1.130 68 S CA -0.817 57.395 58.200 0.021 0.000 0.855 68 S CB 2.209 65.418 63.200 0.014 0.000 1.116 68 S HN 0.488 nan 8.310 nan 0.000 0.472 69 V N 2.164 122.087 119.914 0.014 0.000 2.419 69 V HA 0.470 4.590 4.120 0.001 0.000 0.287 69 V C -0.196 175.903 176.094 0.009 0.000 1.017 69 V CA -0.778 61.530 62.300 0.013 0.000 0.844 69 V CB 0.201 32.028 31.823 0.007 0.000 1.011 69 V HN 1.116 nan 8.190 nan 0.000 0.429 70 N N 4.009 122.715 118.700 0.010 0.000 2.714 70 N HA -0.234 4.506 4.740 0.001 0.000 0.252 70 N C 1.128 176.641 175.510 0.005 0.000 1.014 70 N CA 0.780 53.835 53.050 0.008 0.000 0.735 70 N CB -0.728 37.763 38.487 0.006 0.000 0.924 70 N HN 1.372 nan 8.380 nan 0.000 0.540 71 G N -0.369 108.434 108.800 0.005 0.000 2.195 71 G HA2 -0.374 3.586 3.960 0.001 0.000 0.246 71 G HA3 -0.374 3.586 3.960 0.001 0.000 0.246 71 G C 0.065 174.967 174.900 0.004 0.000 0.984 71 G CA 0.343 45.446 45.100 0.004 0.000 0.633 71 G HN 0.589 nan 8.290 nan 0.000 0.525 72 R N 1.248 121.750 120.500 0.004 0.000 2.215 72 R HA 0.527 4.868 4.340 0.001 0.000 0.336 72 R C -2.691 173.612 176.300 0.005 0.000 0.996 72 R CA -1.914 54.187 56.100 0.003 0.000 0.847 72 R CB 1.080 31.380 30.300 -0.001 0.000 1.127 72 R HN 0.062 nan 8.270 nan 0.000 0.465 73 P HA 0.050 nan 4.420 nan 0.000 0.271 73 P C -0.994 176.313 177.300 0.013 0.000 1.216 73 P CA 0.122 63.230 63.100 0.012 0.000 0.771 73 P CB 1.216 32.923 31.700 0.012 0.000 0.864 74 S N 1.630 117.341 115.700 0.019 0.000 2.586 74 S HA 0.188 4.659 4.470 0.001 0.000 0.274 74 S C -0.106 174.522 174.600 0.047 0.000 1.281 74 S CA -0.380 57.830 58.200 0.016 0.000 1.035 74 S CB 0.371 63.581 63.200 0.016 0.000 0.962 74 S HN 0.461 nan 8.310 nan 0.000 0.512 75 D N 1.551 121.986 120.400 0.058 0.000 2.350 75 D HA 0.340 4.980 4.640 0.001 0.000 0.249 75 D C -0.691 175.764 176.300 0.258 0.000 1.119 75 D CA -0.009 54.079 54.000 0.147 0.000 0.886 75 D CB 0.394 41.312 40.800 0.196 0.000 1.195 75 D HN 0.293 nan 8.370 nan 0.000 0.437 76 L N 2.932 124.281 121.223 0.211 0.000 2.330 76 L HA 0.684 5.025 4.340 0.001 0.000 0.271 76 L C -0.506 176.435 176.870 0.119 0.000 1.013 76 L CA -1.314 53.647 54.840 0.201 0.000 0.816 76 L CB 1.870 43.995 42.059 0.110 0.000 1.287 76 L HN 0.197 nan 8.230 nan 0.000 0.435 77 V N 1.119 121.087 119.914 0.090 0.000 2.789 77 V HA 0.847 4.967 4.120 0.001 0.000 0.311 77 V C -0.698 175.434 176.094 0.064 0.000 1.073 77 V CA 0.037 62.317 62.300 -0.032 0.000 0.921 77 V CB 2.270 33.956 31.823 -0.229 0.000 1.009 77 V HN 0.999 nan 8.190 nan 0.000 0.426 78 S N 4.172 119.913 115.700 0.067 0.000 2.615 78 S HA 1.021 5.492 4.470 0.001 0.000 0.269 78 S C -0.734 173.979 174.600 0.187 0.000 1.161 78 S CA -0.211 58.100 58.200 0.185 0.000 0.817 78 S CB 1.684 65.022 63.200 0.231 0.000 1.131 78 S HN 2.370 nan 8.310 nan 0.000 0.467 79 A N 0.335 123.334 122.820 0.297 0.000 2.567 79 A HA 0.761 5.082 4.320 0.001 0.000 0.291 79 A C -1.779 175.948 177.584 0.239 0.000 1.048 79 A CA -0.635 51.542 52.037 0.234 0.000 0.661 79 A CB 1.405 20.471 19.000 0.110 0.000 1.288 79 A HN 0.970 nan 8.150 nan 0.000 0.424 80 Q N 0.440 120.350 119.800 0.184 0.000 2.353 80 Q HA 0.697 5.037 4.340 0.001 0.000 0.268 80 Q C -1.948 174.085 176.000 0.054 0.000 1.045 80 Q CA -0.665 55.194 55.803 0.094 0.000 0.811 80 Q CB 2.242 31.076 28.738 0.159 0.000 1.305 80 Q HN 1.264 nan 8.270 nan 0.000 0.447 81 V N 5.436 125.364 119.914 0.024 0.000 2.789 81 V HA 0.624 4.744 4.120 0.001 0.000 0.311 81 V C -1.407 174.692 176.094 0.009 0.000 1.073 81 V CA -0.616 61.699 62.300 0.025 0.000 0.921 81 V CB 1.968 33.802 31.823 0.019 0.000 1.009 81 V HN 0.815 nan 8.190 nan 0.000 0.426 82 I N 6.872 127.435 120.570 -0.012 0.000 2.436 82 I HA 0.462 4.632 4.170 0.001 0.000 0.289 82 I C -0.747 175.363 176.117 -0.012 0.000 1.010 82 I CA -0.540 60.727 61.300 -0.055 0.000 1.098 82 I CB 1.842 39.798 38.000 -0.073 0.000 1.266 82 I HN 0.369 nan 8.210 nan 0.000 0.434 83 L N 4.713 125.937 121.223 0.000 0.000 2.325 83 L HA 0.350 4.690 4.340 0.001 0.000 0.278 83 L C 1.100 177.963 176.870 -0.012 0.000 1.023 83 L CA -0.527 54.323 54.840 0.016 0.000 0.811 83 L CB 1.623 43.726 42.059 0.073 0.000 1.249 83 L HN 0.727 nan 8.230 nan 0.000 0.431 84 T N 2.159 116.709 114.554 -0.007 0.000 3.799 84 T HA -0.272 4.078 4.350 0.001 0.000 0.358 84 T C 0.980 175.669 174.700 -0.018 0.000 0.759 84 T CA 1.258 63.352 62.100 -0.010 0.000 1.869 84 T CB -1.231 67.633 68.868 -0.007 0.000 1.837 84 T HN 0.899 nan 8.240 nan 0.000 0.762 85 N N -0.431 118.257 118.700 -0.021 0.000 2.708 85 N HA -0.185 4.555 4.740 0.001 0.000 0.251 85 N C 0.470 175.959 175.510 -0.034 0.000 1.123 85 N CA 2.109 55.146 53.050 -0.022 0.000 0.739 85 N CB -0.392 38.090 38.487 -0.008 0.000 1.113 85 N HN 0.805 nan 8.380 nan 0.000 0.561 86 E N -1.949 118.214 120.200 -0.062 0.000 2.652 86 E HA 0.152 4.502 4.350 0.001 0.000 0.197 86 E C -0.304 176.195 176.600 -0.169 0.000 0.936 86 E CA -0.251 56.100 56.400 -0.081 0.000 1.638 86 E CB -0.076 29.594 29.700 -0.050 0.000 1.884 86 E HN 0.237 nan 8.360 nan 0.000 1.005 87 L N 3.211 124.320 121.223 -0.190 0.000 2.260 87 L HA 0.363 4.704 4.340 0.001 0.000 0.289 87 L C -0.976 175.597 176.870 -0.494 0.000 1.057 87 L CA -0.216 54.428 54.840 -0.327 0.000 0.811 87 L CB 0.321 42.262 42.059 -0.197 0.000 1.184 87 L HN -0.159 nan 8.230 nan 0.000 0.429 88 N N 4.916 123.085 118.700 -0.885 0.000 2.399 88 N HA 0.636 5.377 4.740 0.001 0.000 0.295 88 N C -1.533 173.253 175.510 -1.207 0.000 1.048 88 N CA -0.035 52.324 53.050 -1.152 0.000 0.886 88 N CB 1.166 38.325 38.487 -2.212 0.000 1.185 88 N HN 0.336 nan 8.380 nan 0.000 0.487 89 F N 0.533 120.146 119.950 -0.561 0.000 2.547 89 F HA 0.693 5.221 4.527 0.001 0.000 0.316 89 F C -0.137 175.485 175.800 -0.297 0.000 1.121 89 F CA -1.077 56.729 58.000 -0.324 0.000 0.911 89 F CB 1.786 40.680 39.000 -0.177 0.000 1.179 89 F HN 0.387 nan 8.300 nan 0.000 0.443 90 A N 4.766 127.530 122.820 -0.093 0.000 2.304 90 A HA 0.883 5.203 4.320 0.001 0.000 0.314 90 A C -1.253 176.195 177.584 -0.227 0.000 1.187 90 A CA -0.565 51.191 52.037 -0.469 0.000 0.810 90 A CB 0.662 19.005 19.000 -1.095 0.000 1.183 90 A HN 0.778 nan 8.150 nan 0.000 0.487 91 L N 2.566 123.755 121.223 -0.057 0.000 2.346 91 L HA 0.783 5.124 4.340 0.001 0.000 0.276 91 L C -0.814 176.212 176.870 0.259 0.000 1.006 91 L CA -1.001 53.908 54.840 0.115 0.000 0.817 91 L CB 1.991 44.101 42.059 0.085 0.000 1.272 91 L HN 0.394 nan 8.230 nan 0.000 0.421 92 V N 0.930 120.996 119.914 0.252 0.000 2.760 92 V HA 0.795 4.915 4.120 0.001 0.000 0.309 92 V C 0.108 176.332 176.094 0.216 0.000 1.077 92 V CA -0.488 61.973 62.300 0.269 0.000 0.910 92 V CB 1.965 33.974 31.823 0.310 0.000 1.008 92 V HN 0.891 nan 8.190 nan 0.000 0.424 93 G N 1.912 110.836 108.800 0.206 0.000 2.498 93 G HA2 0.827 4.787 3.960 0.001 0.000 0.312 93 G HA3 0.827 4.787 3.960 0.001 0.000 0.312 93 G C -0.730 174.347 174.900 0.295 0.000 1.230 93 G CA -0.350 44.890 45.100 0.233 0.000 0.968 93 G HN 1.072 nan 8.290 nan 0.000 0.481 94 S N -1.543 114.314 115.700 0.262 0.000 2.541 94 S HA 0.719 5.189 4.470 0.001 0.000 0.271 94 S C -1.480 173.078 174.600 -0.070 0.000 1.133 94 S CA -0.720 57.586 58.200 0.177 0.000 0.876 94 S CB 2.358 65.628 63.200 0.117 0.000 1.105 94 S HN 0.878 nan 8.310 nan 0.000 0.470 95 E N 0.682 120.702 120.200 -0.302 0.000 2.199 95 E HA 0.431 4.781 4.350 0.001 0.000 0.265 95 E C -1.003 175.463 176.600 -0.223 0.000 0.882 95 E CA -0.417 55.694 56.400 -0.481 0.000 0.759 95 E CB 1.473 30.510 29.700 -1.105 0.000 1.148 95 E HN 0.882 nan 8.360 nan 0.000 0.412 96 D N 2.036 122.350 120.400 -0.144 0.000 2.388 96 D HA 0.360 5.000 4.640 0.001 0.000 0.221 96 D C 0.618 176.875 176.300 -0.071 0.000 1.133 96 D CA 0.338 54.292 54.000 -0.077 0.000 0.831 96 D CB 0.765 41.541 40.800 -0.040 0.000 0.962 96 D HN 0.629 nan 8.370 nan 0.000 0.502 103 N N -1.543 117.209 118.700 0.086 0.000 2.203 103 N HA 0.016 4.756 4.740 0.001 0.000 0.207 103 N C 0.577 176.122 175.510 0.058 0.000 1.130 103 N CA 0.289 53.384 53.050 0.075 0.000 0.861 103 N CB 0.167 38.682 38.487 0.047 0.000 1.005 103 N HN 0.202 nan 8.380 nan 0.000 0.507 104 D N 1.275 121.692 120.400 0.027 0.000 2.123 104 D HA -0.064 4.577 4.640 0.001 0.000 0.196 104 D C 0.200 176.539 176.300 0.065 0.000 0.992 104 D CA 1.340 55.354 54.000 0.024 0.000 0.833 104 D CB 0.193 40.984 40.800 -0.016 0.000 0.954 104 D HN 0.501 nan 8.370 nan 0.000 0.455 105 A N 0.360 123.235 122.820 0.091 0.000 2.381 105 A HA 0.529 4.850 4.320 0.001 0.000 0.299 105 A C -0.904 176.783 177.584 0.171 0.000 1.049 105 A CA -0.545 51.571 52.037 0.132 0.000 0.715 105 A CB 1.991 21.064 19.000 0.121 0.000 1.222 105 A HN -0.079 nan 8.150 nan 0.000 0.428 106 V N 2.678 122.729 119.914 0.228 0.000 2.540 106 V HA 0.618 4.738 4.120 0.001 0.000 0.302 106 V C -0.484 175.811 176.094 0.335 0.000 1.035 106 V CA -0.524 61.935 62.300 0.265 0.000 0.873 106 V CB 1.771 33.738 31.823 0.240 0.000 0.992 106 V HN 0.706 nan 8.190 nan 0.000 0.428 107 V N 5.024 125.111 119.914 0.289 0.000 2.588 107 V HA 0.594 4.714 4.120 0.001 0.000 0.304 107 V C -0.546 175.710 176.094 0.271 0.000 1.042 107 V CA -0.621 61.844 62.300 0.275 0.000 0.877 107 V CB 2.172 34.154 31.823 0.264 0.000 0.996 107 V HN 0.588 nan 8.190 nan 0.000 0.425 108 V N 5.973 126.051 119.914 0.273 0.000 2.487 108 V HA 0.554 4.675 4.120 0.001 0.000 0.298 108 V C -0.406 175.831 176.094 0.237 0.000 1.028 108 V CA -0.393 62.064 62.300 0.260 0.000 0.860 108 V CB 1.893 33.915 31.823 0.331 0.000 0.991 108 V HN 0.696 nan 8.190 nan 0.000 0.427 109 I N 6.093 126.787 120.570 0.207 0.000 2.433 109 I HA 0.534 4.704 4.170 0.001 0.000 0.292 109 I C -0.564 175.691 176.117 0.230 0.000 1.001 109 I CA -0.400 61.051 61.300 0.252 0.000 1.119 109 I CB 1.899 40.002 38.000 0.170 0.000 1.289 109 I HN 0.780 nan 8.210 nan 0.000 0.438 110 N N 6.293 125.142 118.700 0.248 0.000 2.242 110 N HA 0.559 5.300 4.740 0.001 0.000 0.292 110 N C -1.692 173.952 175.510 0.224 0.000 1.125 110 N CA -0.670 52.380 53.050 -0.001 0.000 0.783 110 N CB 2.497 40.874 38.487 -0.182 0.000 1.558 110 N HN 0.745 nan 8.380 nan 0.000 0.472 111 W N -0.296 120.899 121.300 -0.175 0.000 3.059 111 W HA 0.641 5.301 4.660 0.001 0.000 0.329 111 W C -3.253 173.188 176.519 -0.129 0.000 1.246 111 W CA -1.398 55.900 57.345 -0.080 0.000 1.190 111 W CB 0.450 29.914 29.460 0.007 0.000 1.423 111 W HN 0.323 nan 8.180 nan 0.000 0.571 112 P HA 0.350 nan 4.420 nan 0.000 0.281 112 P C -0.485 176.881 177.300 0.110 0.000 1.249 112 P CA -0.127 63.118 63.100 0.243 0.000 0.810 112 P CB 2.009 33.827 31.700 0.197 0.000 1.008 113 L N 0.966 122.257 121.223 0.113 0.000 2.488 113 L HA 0.498 4.839 4.340 0.001 0.000 0.249 113 L C 1.682 178.573 176.870 0.034 0.000 1.151 113 L CA -0.646 54.229 54.840 0.058 0.000 0.806 113 L CB -0.157 41.934 42.059 0.053 0.000 1.261 113 L HN 0.443 nan 8.230 nan 0.000 0.484 114 G N 0.000 108.812 108.800 0.020 0.000 5.446 114 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 114 G CA 0.000 45.108 45.100 0.013 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925