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 2dwn_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 P HA 0.488 nan 4.420 nan 0.000 0.245 2 P C -0.516 176.755 177.300 -0.048 0.000 1.146 2 P CA 0.208 63.295 63.100 -0.020 0.000 0.923 2 P CB 1.050 32.740 31.700 -0.016 0.000 1.081 3 V N 1.689 121.560 119.914 -0.072 0.000 2.364 3 V HA 0.625 4.744 4.120 -0.001 0.000 0.272 3 V C 0.087 176.037 176.094 -0.241 0.000 1.036 3 V CA -0.878 61.317 62.300 -0.176 0.000 0.880 3 V CB 0.737 32.419 31.823 -0.234 0.000 0.991 3 V HN 0.246 nan 8.190 nan 0.000 0.460 4 A N 4.993 127.689 122.820 -0.206 0.000 2.341 4 A HA 0.460 4.779 4.320 -0.001 0.000 0.326 4 A C 0.130 177.615 177.584 -0.164 0.000 1.402 4 A CA -0.561 51.401 52.037 -0.126 0.000 0.957 4 A CB -0.200 18.773 19.000 -0.045 0.000 1.151 4 A HN 0.886 nan 8.150 nan 0.000 0.533 5 H N 2.340 121.419 119.070 0.015 0.000 3.145 5 H HA 0.170 4.725 4.556 -0.002 0.000 0.263 5 H C -0.319 175.021 175.328 0.020 0.000 1.057 5 H CA 0.416 56.477 56.048 0.022 0.000 1.477 5 H CB 0.349 30.127 29.762 0.026 0.000 1.529 5 H HN 0.298 nan 8.280 nan 0.000 0.508 6 V N 2.708 122.669 119.914 0.078 0.000 2.547 6 V HA 0.425 4.544 4.120 -0.001 0.000 0.299 6 V C 0.463 176.592 176.094 0.057 0.000 1.040 6 V CA -0.848 61.485 62.300 0.055 0.000 0.913 6 V CB 1.682 33.519 31.823 0.024 0.000 0.992 6 V HN 0.872 nan 8.190 nan 0.000 0.449 7 A N 5.715 128.563 122.820 0.047 0.000 2.310 7 A HA 0.854 5.173 4.320 -0.001 0.000 0.299 7 A C -0.799 176.801 177.584 0.027 0.000 1.147 7 A CA -0.382 51.680 52.037 0.041 0.000 0.818 7 A CB 0.470 19.491 19.000 0.036 0.000 1.096 7 A HN 0.767 nan 8.150 nan 0.000 0.495 8 L N 2.127 123.364 121.223 0.023 0.000 2.422 8 L HA 0.392 4.731 4.340 -0.001 0.000 0.264 8 L C -2.101 174.774 176.870 0.008 0.000 0.984 8 L CA -1.744 53.103 54.840 0.012 0.000 0.819 8 L CB 2.571 44.633 42.059 0.006 0.000 1.330 8 L HN 0.520 nan 8.230 nan 0.000 0.410 9 P HA 0.023 nan 4.420 nan 0.000 0.249 9 P C -0.150 177.148 177.300 -0.004 0.000 1.686 9 P CA -0.158 62.944 63.100 0.003 0.000 0.873 9 P CB -0.575 31.126 31.700 0.002 0.000 1.828 10 V N -2.120 117.789 119.914 -0.008 0.000 2.999 10 V HA 0.183 4.302 4.120 -0.001 0.000 0.307 10 V C -1.613 174.468 176.094 -0.022 0.000 1.084 10 V CA -1.638 60.650 62.300 -0.019 0.000 1.155 10 V CB -0.965 30.840 31.823 -0.031 0.000 0.975 10 V HN 0.095 nan 8.190 nan 0.000 0.490 11 P HA 0.120 nan 4.420 nan 0.000 0.272 11 P C 1.226 178.500 177.300 -0.044 0.000 1.248 11 P CA -0.370 62.711 63.100 -0.032 0.000 0.799 11 P CB 0.292 31.975 31.700 -0.028 0.000 0.997 12 L N 0.307 121.496 121.223 -0.057 0.000 2.156 12 L HA -0.146 4.193 4.340 -0.001 0.000 0.248 12 L C -1.142 175.685 176.870 -0.071 0.000 1.108 12 L CA 1.813 56.604 54.840 -0.083 0.000 0.842 12 L CB -1.460 40.554 42.059 -0.074 0.000 0.950 12 L HN 0.465 nan 8.230 nan 0.000 0.441 13 P HA 0.207 nan 4.420 nan 0.000 0.295 13 P C -1.570 175.717 177.300 -0.022 0.000 1.397 13 P CA -0.595 62.487 63.100 -0.030 0.000 0.903 13 P CB 0.815 32.502 31.700 -0.021 0.000 1.028 14 R N 1.367 121.851 120.500 -0.026 0.000 2.357 14 R HA 0.444 4.783 4.340 -0.001 0.000 0.330 14 R C -0.189 176.057 176.300 -0.090 0.000 1.102 14 R CA -0.237 55.818 56.100 -0.076 0.000 0.974 14 R CB -0.263 29.993 30.300 -0.072 0.000 1.002 14 R HN 0.218 nan 8.270 nan 0.000 0.463 15 T N 2.978 117.458 114.554 -0.122 0.000 2.932 15 T HA 0.538 4.887 4.350 -0.001 0.000 0.289 15 T C -1.148 173.439 174.700 -0.188 0.000 1.039 15 T CA -0.687 61.397 62.100 -0.028 0.000 1.024 15 T CB 0.646 69.575 68.868 0.102 0.000 1.090 15 T HN 0.405 nan 8.240 nan 0.000 0.496 16 F N 2.831 122.886 119.950 0.174 0.000 2.385 16 F HA 0.366 4.892 4.527 -0.002 0.000 0.360 16 F C 0.545 176.487 175.800 0.236 0.000 1.122 16 F CA -1.180 56.946 58.000 0.209 0.000 1.090 16 F CB 0.779 39.990 39.000 0.351 0.000 1.150 16 F HN 0.360 nan 8.300 nan 0.000 0.472 17 D N 3.385 123.891 120.400 0.176 0.000 2.308 17 D HA 0.190 4.829 4.640 -0.001 0.000 0.251 17 D C -0.559 175.713 176.300 -0.047 0.000 1.127 17 D CA 0.340 54.413 54.000 0.121 0.000 0.876 17 D CB 0.924 41.746 40.800 0.037 0.000 1.176 17 D HN 0.348 nan 8.370 nan 0.000 0.446 18 Y N 0.238 120.608 120.300 0.117 0.000 2.662 18 Y HA 0.486 5.035 4.550 -0.002 0.000 0.335 18 Y C -0.220 175.724 175.900 0.073 0.000 1.066 18 Y CA -1.184 56.976 58.100 0.099 0.000 1.116 18 Y CB 1.344 39.866 38.460 0.103 0.000 1.308 18 Y HN 0.186 nan 8.280 nan 0.000 0.502 19 L N 1.313 122.657 121.223 0.200 0.000 2.333 19 L HA 0.549 4.888 4.340 -0.001 0.000 0.269 19 L C -1.557 175.389 176.870 0.126 0.000 1.010 19 L CA -0.748 54.167 54.840 0.124 0.000 0.818 19 L CB 1.304 43.409 42.059 0.077 0.000 1.306 19 L HN 0.389 nan 8.230 nan 0.000 0.430 20 L N 5.002 126.278 121.223 0.088 0.000 2.281 20 L HA 0.417 4.756 4.340 -0.001 0.000 0.285 20 L C -1.734 175.169 176.870 0.055 0.000 1.074 20 L CA -1.311 53.571 54.840 0.070 0.000 0.817 20 L CB 0.336 42.427 42.059 0.054 0.000 1.168 20 L HN 0.583 nan 8.230 nan 0.000 0.434 21 P HA -0.046 nan 4.420 nan 0.000 0.276 21 P C -0.056 177.262 177.300 0.031 0.000 1.264 21 P CA -0.294 62.830 63.100 0.040 0.000 0.815 21 P CB 0.420 32.142 31.700 0.036 0.000 1.121 22 E N 0.890 121.105 120.200 0.025 0.000 2.166 22 E HA 0.227 4.576 4.350 -0.001 0.000 0.279 22 E C 0.203 176.813 176.600 0.016 0.000 1.095 22 E CA 0.248 56.660 56.400 0.020 0.000 0.888 22 E CB -0.736 28.974 29.700 0.017 0.000 1.041 22 E HN 0.691 nan 8.360 nan 0.000 0.414 23 G N 4.927 113.736 108.800 0.015 0.000 2.417 23 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.291 23 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.291 23 G C -0.249 174.658 174.900 0.011 0.000 1.094 23 G CA 0.676 45.783 45.100 0.012 0.000 1.146 23 G HN 0.540 nan 8.290 nan 0.000 0.519 24 M N 0.347 119.955 119.600 0.014 0.000 2.484 24 M HA 0.747 5.226 4.480 -0.001 0.000 0.289 24 M C -0.795 175.512 176.300 0.012 0.000 1.206 24 M CA -0.622 54.686 55.300 0.013 0.000 0.892 24 M CB 2.435 35.045 32.600 0.018 0.000 1.712 24 M HN 0.355 nan 8.290 nan 0.000 0.462 25 T N 3.305 117.863 114.554 0.007 0.000 2.916 25 T HA 0.802 5.152 4.350 -0.001 0.000 0.298 25 T C -1.817 172.883 174.700 -0.000 0.000 1.031 25 T CA -0.464 61.638 62.100 0.005 0.000 0.993 25 T CB 1.282 70.149 68.868 -0.001 0.000 1.045 25 T HN 0.780 nan 8.240 nan 0.000 0.454 26 V N 2.512 122.427 119.914 0.002 0.000 2.932 26 V HA 0.833 4.952 4.120 -0.001 0.000 0.307 26 V C -0.887 175.199 176.094 -0.013 0.000 1.147 26 V CA -1.200 61.096 62.300 -0.006 0.000 0.951 26 V CB 1.777 33.604 31.823 0.007 0.000 1.031 26 V HN 1.035 nan 8.190 nan 0.000 0.426 27 K N 2.774 123.151 120.400 -0.039 0.000 2.279 27 K HA 0.944 5.263 4.320 -0.001 0.000 0.238 27 K C -0.042 176.495 176.600 -0.106 0.000 1.084 27 K CA -0.542 55.711 56.287 -0.057 0.000 0.885 27 K CB 1.972 34.431 32.500 -0.069 0.000 1.319 27 K HN 1.271 nan 8.250 nan 0.000 0.494 28 A N 0.095 122.825 122.820 -0.150 0.000 2.545 28 A HA 0.407 4.726 4.320 -0.001 0.000 0.253 28 A C 1.067 178.275 177.584 -0.627 0.000 1.074 28 A CA 0.900 52.757 52.037 -0.299 0.000 0.760 28 A CB -1.455 17.383 19.000 -0.270 0.000 1.005 28 A HN 1.142 nan 8.150 nan 0.000 0.506 29 G N 1.035 109.437 108.800 -0.663 0.000 2.184 29 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.206 29 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.206 29 G C 0.147 174.954 174.900 -0.155 0.000 0.995 29 G CA -0.090 44.628 45.100 -0.637 0.000 0.651 29 G HN 1.105 nan 8.290 nan 0.000 0.511 30 C N 1.041 120.279 119.300 -0.104 0.000 2.365 30 C HA 0.796 5.255 4.460 -0.001 0.000 0.351 30 C C 0.907 175.903 174.990 0.011 0.000 1.240 30 C CA -0.935 58.055 59.018 -0.047 0.000 2.062 30 C CB 0.806 28.517 27.740 -0.049 0.000 2.387 30 C HN 0.529 nan 8.230 nan 0.000 0.537 31 R N 1.172 121.678 120.500 0.011 0.000 2.410 31 R HA 0.656 4.995 4.340 -0.001 0.000 0.288 31 R C -0.205 176.116 176.300 0.035 0.000 1.051 31 R CA -0.167 55.966 56.100 0.056 0.000 1.021 31 R CB 0.770 31.106 30.300 0.061 0.000 1.032 31 R HN 0.728 nan 8.270 nan 0.000 0.481 32 V N -1.071 118.865 119.914 0.036 0.000 3.130 32 V HA 0.613 4.732 4.120 -0.001 0.000 0.310 32 V C -0.533 175.538 176.094 -0.037 0.000 1.158 32 V CA -1.257 61.038 62.300 -0.008 0.000 1.029 32 V CB 2.175 33.983 31.823 -0.026 0.000 1.057 32 V HN 0.673 nan 8.190 nan 0.000 0.436 33 R N 0.754 121.221 120.500 -0.055 0.000 2.346 33 R HA 0.827 5.166 4.340 -0.001 0.000 0.311 33 R C -0.819 175.406 176.300 -0.124 0.000 0.983 33 R CA -0.264 55.793 56.100 -0.072 0.000 0.880 33 R CB 1.754 32.032 30.300 -0.037 0.000 1.100 33 R HN 1.051 nan 8.270 nan 0.000 0.453 34 V N 1.242 121.047 119.914 -0.182 0.000 3.167 34 V HA 0.732 4.851 4.120 -0.001 0.000 0.310 34 V C -2.853 173.212 176.094 -0.048 0.000 1.207 34 V CA -2.745 59.402 62.300 -0.255 0.000 1.059 34 V CB 2.300 33.566 31.823 -0.928 0.000 1.079 34 V HN 0.629 nan 8.190 nan 0.000 0.446 35 P HA 0.581 nan 4.420 nan 0.000 0.296 35 P C -1.618 175.880 177.300 0.328 0.000 1.306 35 P CA 0.003 63.225 63.100 0.204 0.000 0.818 35 P CB 0.702 32.520 31.700 0.197 0.000 0.969 36 F N 3.060 123.043 119.950 0.054 0.000 2.556 36 F HA 0.655 5.181 4.527 -0.002 0.000 0.314 36 F C 0.777 176.584 175.800 0.012 0.000 1.106 36 F CA 0.527 58.544 58.000 0.028 0.000 0.911 36 F CB 1.582 40.544 39.000 -0.062 0.000 1.190 36 F HN 0.672 nan 8.300 nan 0.000 0.448 37 G N 5.391 113.795 108.800 -0.660 0.000 2.554 37 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.253 37 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.253 37 G C 0.274 175.063 174.900 -0.185 0.000 1.172 37 G CA 0.446 45.289 45.100 -0.428 0.000 0.950 37 G HN 0.973 nan 8.290 nan 0.000 0.557 38 K N -1.179 119.161 120.400 -0.099 0.000 2.603 38 K HA 0.223 4.542 4.320 -0.001 0.000 0.205 38 K C 2.025 178.613 176.600 -0.021 0.000 1.500 38 K CA 0.579 56.835 56.287 -0.051 0.000 1.059 38 K CB -0.012 32.460 32.500 -0.048 0.000 1.416 38 K HN 0.412 nan 8.250 nan 0.000 0.562 39 Q N 1.212 121.003 119.800 -0.015 0.000 2.093 39 Q HA 0.042 4.381 4.340 -0.001 0.000 0.234 39 Q C 0.413 176.423 176.000 0.017 0.000 0.988 39 Q CA 0.574 56.378 55.803 0.002 0.000 0.855 39 Q CB -0.403 28.337 28.738 0.004 0.000 1.026 39 Q HN 0.393 nan 8.270 nan 0.000 0.506 40 Q N 1.135 120.951 119.800 0.027 0.000 2.535 40 Q HA 0.189 4.528 4.340 -0.001 0.000 0.228 40 Q C -0.536 175.501 176.000 0.061 0.000 1.062 40 Q CA 0.192 56.017 55.803 0.038 0.000 0.967 40 Q CB 0.533 29.293 28.738 0.037 0.000 1.273 40 Q HN 0.115 nan 8.270 nan 0.000 0.554 41 E N 0.149 120.375 120.200 0.044 0.000 2.281 41 E HA 0.617 4.966 4.350 -0.001 0.000 0.257 41 E C -0.622 175.981 176.600 0.005 0.000 0.971 41 E CA -1.003 55.422 56.400 0.041 0.000 0.839 41 E CB 1.711 31.419 29.700 0.014 0.000 1.238 41 E HN 0.433 nan 8.360 nan 0.000 0.412 42 R N 0.096 120.570 120.500 -0.043 0.000 2.781 42 R HA 0.492 4.832 4.340 -0.001 0.000 0.269 42 R C -0.923 175.286 176.300 -0.152 0.000 1.025 42 R CA -0.853 55.171 56.100 -0.126 0.000 0.914 42 R CB 1.414 31.579 30.300 -0.225 0.000 1.236 42 R HN 0.418 nan 8.270 nan 0.000 0.465 43 I N 0.907 121.369 120.570 -0.180 0.000 2.353 43 I HA 0.406 4.575 4.170 -0.001 0.000 0.293 43 I C 0.572 176.622 176.117 -0.113 0.000 0.992 43 I CA -0.130 61.108 61.300 -0.104 0.000 1.268 43 I CB 1.772 39.763 38.000 -0.016 0.000 1.387 43 I HN 0.678 nan 8.210 nan 0.000 0.478 44 G N 6.327 115.145 108.800 0.031 0.000 2.630 44 G HA2 0.801 4.760 3.960 -0.001 0.000 0.296 44 G HA3 0.801 4.760 3.960 -0.001 0.000 0.296 44 G C -1.084 174.022 174.900 0.343 0.000 1.285 44 G CA -0.573 44.643 45.100 0.192 0.000 0.958 44 G HN 0.444 nan 8.290 nan 0.000 0.479 45 I N 0.172 120.967 120.570 0.374 0.000 2.509 45 I HA 0.284 4.453 4.170 -0.001 0.000 0.293 45 I C -0.262 175.989 176.117 0.223 0.000 1.020 45 I CA -1.029 60.404 61.300 0.223 0.000 1.088 45 I CB 2.478 40.557 38.000 0.132 0.000 1.267 45 I HN 0.068 nan 8.210 nan 0.000 0.430 46 V N 6.857 126.870 119.914 0.166 0.000 2.470 46 V HA 0.044 4.163 4.120 -0.001 0.000 0.276 46 V C 0.885 177.122 176.094 0.238 0.000 1.040 46 V CA -0.131 62.266 62.300 0.161 0.000 1.008 46 V CB 1.254 33.125 31.823 0.081 0.000 0.990 46 V HN 0.607 nan 8.190 nan 0.000 0.477 47 V N 3.486 123.573 119.914 0.289 0.000 3.506 47 V HA 0.154 4.273 4.120 -0.001 0.000 0.263 47 V C 0.673 176.949 176.094 0.303 0.000 1.203 47 V CA 1.086 63.635 62.300 0.414 0.000 1.133 47 V CB -0.382 31.619 31.823 0.297 0.000 0.802 47 V HN 1.062 nan 8.190 nan 0.000 0.459 48 S N -1.900 113.911 115.700 0.186 0.000 2.710 48 S HA 0.532 5.001 4.470 -0.001 0.000 0.274 48 S C -1.406 173.256 174.600 0.102 0.000 1.029 48 S CA -0.765 57.513 58.200 0.130 0.000 0.864 48 S CB 1.678 64.960 63.200 0.136 0.000 1.103 48 S HN -0.047 nan 8.310 nan 0.000 0.460 49 V N 1.509 121.469 119.914 0.076 0.000 2.789 49 V HA 1.000 5.119 4.120 -0.001 0.000 0.311 49 V C -0.101 176.027 176.094 0.056 0.000 1.073 49 V CA 0.186 62.526 62.300 0.066 0.000 0.921 49 V CB 1.425 33.278 31.823 0.050 0.000 1.009 49 V HN 1.680 nan 8.190 nan 0.000 0.426 50 S N 1.108 116.841 115.700 0.054 0.000 2.636 50 S HA 0.412 4.881 4.470 -0.001 0.000 0.266 50 S C -1.217 173.407 174.600 0.039 0.000 1.147 50 S CA -0.804 57.422 58.200 0.043 0.000 0.815 50 S CB 2.034 65.260 63.200 0.043 0.000 1.119 50 S HN 0.581 nan 8.310 nan 0.000 0.470 51 D N 1.138 121.557 120.400 0.031 0.000 2.706 51 D HA 0.457 5.096 4.640 -0.001 0.000 0.236 51 D C 0.226 176.541 176.300 0.024 0.000 1.231 51 D CA 0.261 54.277 54.000 0.027 0.000 0.828 51 D CB 0.541 41.354 40.800 0.022 0.000 1.015 51 D HN 0.727 nan 8.370 nan 0.000 0.484 52 A N 0.714 123.550 122.820 0.027 0.000 3.297 52 A HA 0.191 4.510 4.320 -0.001 0.000 0.304 52 A C 0.358 177.955 177.584 0.021 0.000 0.963 52 A CA -0.536 51.514 52.037 0.022 0.000 0.935 52 A CB 0.385 19.398 19.000 0.021 0.000 1.093 52 A HN 0.001 nan 8.150 nan 0.000 0.480 53 S N 0.589 116.301 115.700 0.020 0.000 2.700 53 S HA 0.107 4.576 4.470 -0.001 0.000 0.321 53 S C 0.475 175.078 174.600 0.004 0.000 1.161 53 S CA -0.163 58.046 58.200 0.015 0.000 1.078 53 S CB -0.334 62.875 63.200 0.014 0.000 1.302 53 S HN 0.583 nan 8.310 nan 0.000 0.540 54 E N 3.673 123.874 120.200 0.001 0.000 3.265 54 E HA 0.162 4.511 4.350 -0.001 0.000 0.262 54 E C -0.802 175.791 176.600 -0.012 0.000 1.480 54 E CA 0.234 56.631 56.400 -0.005 0.000 1.548 54 E CB -0.189 29.507 29.700 -0.007 0.000 1.330 54 E HN 0.504 nan 8.360 nan 0.000 0.431 55 L N -0.707 120.509 121.223 -0.011 0.000 2.720 55 L HA 0.335 4.674 4.340 -0.001 0.000 0.261 55 L C -2.520 174.342 176.870 -0.013 0.000 1.046 55 L CA -2.140 52.690 54.840 -0.016 0.000 0.886 55 L CB 1.323 43.367 42.059 -0.025 0.000 1.493 55 L HN -0.141 nan 8.230 nan 0.000 0.407 56 P HA 0.161 nan 4.420 nan 0.000 0.260 56 P C -0.663 176.630 177.300 -0.012 0.000 1.207 56 P CA -0.169 62.924 63.100 -0.011 0.000 0.780 56 P CB 0.066 31.758 31.700 -0.012 0.000 0.789 57 L N 4.200 125.419 121.223 -0.005 0.000 2.436 57 L HA 0.140 4.479 4.340 -0.001 0.000 0.244 57 L C 1.352 178.222 176.870 -0.001 0.000 1.396 57 L CA 1.078 55.917 54.840 -0.002 0.000 1.217 57 L CB -1.442 40.620 42.059 0.005 0.000 1.420 57 L HN 0.505 nan 8.230 nan 0.000 0.434 58 N N -0.583 118.114 118.700 -0.006 0.000 2.291 58 N HA -0.130 4.610 4.740 -0.001 0.000 0.326 58 N C 1.165 176.669 175.510 -0.010 0.000 1.121 58 N CA 0.423 53.471 53.050 -0.004 0.000 1.320 58 N CB 0.262 38.748 38.487 -0.001 0.000 2.071 58 N HN 0.511 nan 8.380 nan 0.000 0.954 59 E N 1.066 121.255 120.200 -0.018 0.000 2.299 59 E HA 0.061 4.410 4.350 -0.001 0.000 0.193 59 E C 0.725 177.302 176.600 -0.038 0.000 0.998 59 E CA 0.119 56.505 56.400 -0.024 0.000 0.851 59 E CB 0.226 29.911 29.700 -0.024 0.000 0.795 59 E HN 0.414 nan 8.360 nan 0.000 0.492 60 L N 0.359 121.552 121.223 -0.049 0.000 2.289 60 L HA 0.541 4.881 4.340 -0.001 0.000 0.285 60 L C -0.553 176.280 176.870 -0.062 0.000 1.049 60 L CA -1.206 53.578 54.840 -0.093 0.000 0.804 60 L CB 1.363 43.353 42.059 -0.116 0.000 1.195 60 L HN -0.281 nan 8.230 nan 0.000 0.428 61 K N 2.835 123.194 120.400 -0.069 0.000 2.233 61 K HA 0.655 4.974 4.320 -0.001 0.000 0.239 61 K C -0.074 176.588 176.600 0.104 0.000 1.064 61 K CA 0.065 56.371 56.287 0.032 0.000 0.884 61 K CB 0.455 33.009 32.500 0.090 0.000 1.166 61 K HN 0.842 nan 8.250 nan 0.000 0.512 62 A N -0.029 122.892 122.820 0.168 0.000 2.374 62 A HA 0.483 4.802 4.320 -0.001 0.000 0.317 62 A C -0.754 176.958 177.584 0.214 0.000 1.094 62 A CA -0.929 51.225 52.037 0.194 0.000 0.765 62 A CB 0.922 19.988 19.000 0.110 0.000 1.268 62 A HN 0.357 nan 8.150 nan 0.000 0.438 63 V N 2.217 122.244 119.914 0.188 0.000 2.872 63 V HA -0.086 4.033 4.120 -0.001 0.000 0.302 63 V C 1.560 177.683 176.094 0.049 0.000 1.166 63 V CA 0.741 63.088 62.300 0.078 0.000 1.298 63 V CB 0.573 32.425 31.823 0.048 0.000 0.894 63 V HN 0.713 nan 8.190 nan 0.000 0.509 64 V N 3.536 123.459 119.914 0.014 0.000 2.331 64 V HA 0.061 4.180 4.120 -0.001 0.000 0.242 64 V C 0.660 176.759 176.094 0.008 0.000 1.034 64 V CA 1.814 64.124 62.300 0.016 0.000 1.027 64 V CB -0.323 31.505 31.823 0.007 0.000 0.667 64 V HN 1.138 nan 8.190 nan 0.000 0.457 65 E N -1.258 118.939 120.200 -0.004 0.000 2.401 65 E HA 0.535 4.884 4.350 -0.001 0.000 0.280 65 E C -1.431 175.165 176.600 -0.008 0.000 1.039 65 E CA -0.721 55.678 56.400 -0.003 0.000 0.814 65 E CB 2.281 31.979 29.700 -0.003 0.000 1.275 65 E HN -0.066 nan 8.360 nan 0.000 0.448 66 V N 3.045 122.957 119.914 -0.005 0.000 2.472 66 V HA 0.360 4.479 4.120 -0.001 0.000 0.290 66 V C -0.046 176.043 176.094 -0.008 0.000 1.037 66 V CA -0.552 61.745 62.300 -0.006 0.000 0.908 66 V CB 1.065 32.884 31.823 -0.006 0.000 0.985 66 V HN 0.855 nan 8.190 nan 0.000 0.454 67 L N 3.491 124.710 121.223 -0.007 0.000 2.556 67 L HA 0.431 4.771 4.340 -0.001 0.000 0.226 67 L C 0.009 176.866 176.870 -0.021 0.000 1.089 67 L CA 0.134 54.967 54.840 -0.011 0.000 0.864 67 L CB 0.118 42.175 42.059 -0.003 0.000 1.067 67 L HN 0.595 nan 8.230 nan 0.000 0.477 68 D N -0.375 120.009 120.400 -0.026 0.000 2.408 68 D HA 0.217 4.856 4.640 -0.001 0.000 0.243 68 D C 0.524 176.801 176.300 -0.038 0.000 1.075 68 D CA -0.050 53.925 54.000 -0.041 0.000 0.832 68 D CB 2.308 43.073 40.800 -0.058 0.000 1.162 68 D HN -0.168 nan 8.370 nan 0.000 0.515 69 S N 1.854 117.532 115.700 -0.037 0.000 2.357 69 S HA -0.104 4.365 4.470 -0.001 0.000 0.221 69 S C 0.865 175.439 174.600 -0.043 0.000 1.031 69 S CA 0.848 59.028 58.200 -0.034 0.000 0.982 69 S CB 0.020 63.202 63.200 -0.030 0.000 0.853 69 S HN 0.676 nan 8.310 nan 0.000 0.458 70 E N 0.930 121.100 120.200 -0.051 0.000 2.312 70 E HA 0.488 4.837 4.350 -0.001 0.000 0.267 70 E C -3.343 173.211 176.600 -0.075 0.000 0.894 70 E CA -2.926 53.438 56.400 -0.060 0.000 0.773 70 E CB 0.936 30.606 29.700 -0.050 0.000 1.241 70 E HN -0.162 nan 8.360 nan 0.000 0.432 71 P HA -0.154 nan 4.420 nan 0.000 0.259 71 P C 0.531 177.773 177.300 -0.097 0.000 1.163 71 P CA 0.137 63.171 63.100 -0.111 0.000 0.760 71 P CB 0.648 32.269 31.700 -0.132 0.000 0.762 72 V N 4.045 123.866 119.914 -0.154 0.000 2.809 72 V HA -0.059 4.060 4.120 -0.001 0.000 0.256 72 V C 0.477 176.331 176.094 -0.399 0.000 1.080 72 V CA 1.377 63.497 62.300 -0.300 0.000 1.102 72 V CB -0.544 31.021 31.823 -0.430 0.000 0.705 72 V HN 0.320 nan 8.190 nan 0.000 0.475 73 F N -0.514 119.464 119.950 0.046 0.000 2.497 73 F HA 0.455 4.981 4.527 -0.001 0.000 0.331 73 F C 0.777 176.634 175.800 0.095 0.000 1.060 73 F CA -0.703 57.367 58.000 0.115 0.000 0.989 73 F CB 1.092 40.263 39.000 0.285 0.000 1.245 73 F HN -0.359 nan 8.300 nan 0.000 0.486 74 T N 0.154 114.898 114.554 0.316 0.000 2.907 74 T HA 0.025 4.374 4.350 -0.001 0.000 0.298 74 T C 0.963 175.830 174.700 0.279 0.000 1.017 74 T CA 0.036 62.272 62.100 0.226 0.000 1.118 74 T CB 0.482 69.458 68.868 0.179 0.000 0.948 74 T HN 0.616 nan 8.240 nan 0.000 0.531 75 H N 2.679 121.825 119.070 0.127 0.000 2.400 75 H HA -0.164 4.391 4.556 -0.001 0.000 0.295 75 H C 2.232 177.675 175.328 0.191 0.000 1.118 75 H CA 2.587 58.714 56.048 0.133 0.000 1.256 75 H CB 0.037 29.838 29.762 0.064 0.000 1.365 75 H HN 0.580 nan 8.280 nan 0.000 0.502 76 S N -1.705 114.069 115.700 0.123 0.000 2.421 76 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 76 S C 2.333 176.974 174.600 0.068 0.000 1.035 76 S CA 0.696 58.926 58.200 0.050 0.000 0.953 76 S CB -0.518 62.717 63.200 0.058 0.000 0.810 76 S HN 0.183 nan 8.310 nan 0.000 0.497 77 V N 1.282 121.276 119.914 0.132 0.000 2.407 77 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 77 V C 2.218 178.358 176.094 0.076 0.000 1.055 77 V CA 1.831 64.206 62.300 0.126 0.000 1.049 77 V CB -0.950 31.004 31.823 0.218 0.000 0.662 77 V HN 0.703 nan 8.190 nan 0.000 0.455 78 W N 1.252 122.523 121.300 -0.047 0.000 2.333 78 W HA -0.240 4.420 4.660 -0.001 0.000 0.316 78 W C 2.710 179.149 176.519 -0.132 0.000 1.215 78 W CA 2.253 59.514 57.345 -0.140 0.000 1.278 78 W CB -0.377 29.045 29.460 -0.064 0.000 1.154 78 W HN 0.150 nan 8.180 nan 0.000 0.486 79 R N 0.492 120.996 120.500 0.006 0.000 2.103 79 R HA -0.234 4.105 4.340 -0.001 0.000 0.242 79 R C 2.468 178.716 176.300 -0.086 0.000 1.142 79 R CA 1.826 57.877 56.100 -0.082 0.000 0.960 79 R CB -0.996 29.251 30.300 -0.089 0.000 0.858 79 R HN 0.219 nan 8.270 nan 0.000 0.439 80 L N 1.265 122.459 121.223 -0.049 0.000 2.131 80 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 80 L C 1.905 178.829 176.870 0.091 0.000 1.092 80 L CA 1.585 56.447 54.840 0.036 0.000 0.759 80 L CB -0.555 41.520 42.059 0.027 0.000 0.903 80 L HN 0.339 nan 8.230 nan 0.000 0.435 81 L N -1.036 120.109 121.223 -0.130 0.000 2.049 81 L HA -0.182 4.158 4.340 -0.001 0.000 0.203 81 L C 2.607 179.323 176.870 -0.256 0.000 1.074 81 L CA 0.641 55.346 54.840 -0.225 0.000 0.749 81 L CB -0.478 41.286 42.059 -0.492 0.000 0.907 81 L HN 0.183 nan 8.230 nan 0.000 0.439 82 L N -1.237 119.727 121.223 -0.433 0.000 2.127 82 L HA -0.258 4.081 4.340 -0.001 0.000 0.211 82 L C 2.425 179.222 176.870 -0.121 0.000 1.089 82 L CA 1.574 56.201 54.840 -0.355 0.000 0.757 82 L CB -0.629 41.167 42.059 -0.438 0.000 0.899 82 L HN 0.491 nan 8.230 nan 0.000 0.434 83 W N 1.108 122.291 121.300 -0.195 0.000 2.381 83 W HA -0.181 4.479 4.660 -0.001 0.000 0.323 83 W C 2.659 179.147 176.519 -0.052 0.000 1.194 83 W CA 1.699 58.969 57.345 -0.124 0.000 1.296 83 W CB -0.622 28.760 29.460 -0.130 0.000 1.175 83 W HN 0.068 nan 8.180 nan 0.000 0.465 84 A N 1.379 124.023 122.820 -0.293 0.000 1.929 84 A HA -0.301 4.018 4.320 -0.001 0.000 0.221 84 A C 2.167 179.605 177.584 -0.244 0.000 1.211 84 A CA 3.577 55.339 52.037 -0.458 0.000 0.657 84 A CB -1.810 17.232 19.000 0.069 0.000 0.827 84 A HN 0.747 nan 8.150 nan 0.000 0.462 85 A N -0.721 122.010 122.820 -0.149 0.000 1.940 85 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 85 A C 1.966 179.434 177.584 -0.193 0.000 1.176 85 A CA 2.169 54.148 52.037 -0.097 0.000 0.631 85 A CB -0.492 18.442 19.000 -0.109 0.000 0.814 85 A HN 0.733 nan 8.150 nan 0.000 0.446 86 D N -2.366 117.864 120.400 -0.285 0.000 2.197 86 D HA -0.127 4.512 4.640 -0.001 0.000 0.212 86 D C 1.805 177.830 176.300 -0.458 0.000 0.963 86 D CA 0.989 54.794 54.000 -0.326 0.000 0.864 86 D CB -0.279 40.392 40.800 -0.215 0.000 1.009 86 D HN 0.401 nan 8.370 nan 0.000 0.479 87 Y N 0.813 120.663 120.300 -0.749 0.000 2.114 87 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 87 Y C 1.574 177.082 175.900 -0.653 0.000 1.143 87 Y CA 1.776 59.386 58.100 -0.817 0.000 1.135 87 Y CB -0.717 36.915 38.460 -1.379 0.000 0.980 87 Y HN -0.004 nan 8.280 nan 0.000 0.499 88 Y N -0.597 119.456 120.300 -0.412 0.000 2.502 88 Y HA 0.066 4.614 4.550 -0.002 0.000 0.295 88 Y C 0.167 175.800 175.900 -0.445 0.000 1.193 88 Y CA 0.586 58.442 58.100 -0.407 0.000 1.295 88 Y CB -0.558 37.701 38.460 -0.335 0.000 1.059 88 Y HN 0.269 nan 8.280 nan 0.000 0.514 89 H N -1.399 117.438 119.070 -0.387 0.000 2.826 89 H HA -0.207 4.349 4.556 -0.001 0.000 0.306 89 H C -0.818 174.317 175.328 -0.322 0.000 1.235 89 H CA 0.298 56.161 56.048 -0.308 0.000 1.150 89 H CB -2.395 27.210 29.762 -0.263 0.000 1.409 89 H HN 0.534 nan 8.280 nan 0.000 0.420 90 H N -0.827 118.261 119.070 0.029 0.000 2.469 90 H HA 0.340 4.895 4.556 -0.002 0.000 0.342 90 H C -2.121 173.212 175.328 0.007 0.000 1.115 90 H CA -2.391 53.673 56.048 0.027 0.000 1.204 90 H CB 1.264 31.038 29.762 0.021 0.000 1.492 90 H HN 0.021 nan 8.280 nan 0.000 0.499 91 P HA -0.132 nan 4.420 nan 0.000 0.261 91 P C 0.713 178.067 177.300 0.090 0.000 1.173 91 P CA 0.316 63.481 63.100 0.108 0.000 0.760 91 P CB 0.507 32.280 31.700 0.122 0.000 0.783 92 I N 4.413 125.015 120.570 0.054 0.000 2.208 92 I HA -0.143 4.027 4.170 -0.001 0.000 0.245 92 I C 1.937 178.084 176.117 0.051 0.000 1.097 92 I CA 2.099 63.406 61.300 0.012 0.000 1.363 92 I CB -0.960 37.039 38.000 -0.003 0.000 1.051 92 I HN 0.459 nan 8.210 nan 0.000 0.413 93 G N -0.540 108.340 108.800 0.135 0.000 2.650 93 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.214 93 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.214 93 G C 1.437 176.470 174.900 0.220 0.000 1.136 93 G CA 0.727 45.969 45.100 0.238 0.000 0.789 93 G HN 0.483 nan 8.290 nan 0.000 0.536 94 D N 0.390 120.872 120.400 0.136 0.000 2.149 94 D HA -0.074 4.565 4.640 -0.001 0.000 0.206 94 D C 2.587 178.992 176.300 0.176 0.000 0.967 94 D CA 0.733 54.818 54.000 0.142 0.000 0.848 94 D CB 0.036 40.938 40.800 0.170 0.000 0.998 94 D HN 0.166 nan 8.370 nan 0.000 0.474 95 V N 1.532 121.507 119.914 0.102 0.000 2.283 95 V HA -0.184 3.935 4.120 -0.001 0.000 0.243 95 V C 2.913 178.998 176.094 -0.014 0.000 1.039 95 V CA 1.051 63.377 62.300 0.043 0.000 1.016 95 V CB -0.675 31.132 31.823 -0.028 0.000 0.650 95 V HN 0.200 nan 8.190 nan 0.000 0.449 96 L N -0.870 120.290 121.223 -0.105 0.000 1.956 96 L HA -0.223 4.116 4.340 -0.001 0.000 0.216 96 L C 2.493 179.303 176.870 -0.101 0.000 1.073 96 L CA 2.063 56.768 54.840 -0.224 0.000 0.762 96 L CB -0.855 41.021 42.059 -0.305 0.000 0.889 96 L HN 0.231 nan 8.230 nan 0.000 0.433 97 F N -1.182 118.775 119.950 0.013 0.000 2.333 97 F HA -0.174 4.352 4.527 -0.002 0.000 0.300 97 F C 2.594 178.342 175.800 -0.087 0.000 1.083 97 F CA 0.962 58.940 58.000 -0.037 0.000 1.395 97 F CB -0.381 38.536 39.000 -0.138 0.000 1.056 97 F HN 0.181 nan 8.300 nan 0.000 0.529 98 H N -1.242 117.927 119.070 0.165 0.000 2.497 98 H HA 0.247 4.802 4.556 -0.001 0.000 0.282 98 H C 2.199 177.573 175.328 0.077 0.000 1.003 98 H CA 0.992 57.096 56.048 0.094 0.000 1.307 98 H CB -0.158 29.626 29.762 0.035 0.000 1.437 98 H HN 0.236 nan 8.280 nan 0.000 0.544 99 A N 0.778 123.710 122.820 0.186 0.000 2.123 99 A HA -0.001 4.319 4.320 -0.001 0.000 0.214 99 A C 2.312 180.030 177.584 0.223 0.000 1.152 99 A CA 0.140 52.273 52.037 0.159 0.000 0.728 99 A CB -0.286 18.769 19.000 0.092 0.000 0.814 99 A HN 0.198 nan 8.150 nan 0.000 0.464 100 L N 0.864 122.231 121.223 0.240 0.000 1.955 100 L HA -0.064 4.275 4.340 -0.001 0.000 0.213 100 L C -0.831 176.094 176.870 0.092 0.000 1.072 100 L CA 2.596 57.543 54.840 0.179 0.000 0.755 100 L CB -1.260 40.849 42.059 0.084 0.000 0.888 100 L HN 0.152 nan 8.230 nan 0.000 0.432 101 P HA -0.119 nan 4.420 nan 0.000 0.219 101 P C 1.952 179.290 177.300 0.062 0.000 1.146 101 P CA 1.560 64.699 63.100 0.065 0.000 0.808 101 P CB 0.003 31.748 31.700 0.075 0.000 0.779 102 I N -1.439 119.180 120.570 0.082 0.000 2.480 102 I HA -0.111 4.058 4.170 -0.001 0.000 0.251 102 I C 2.140 178.299 176.117 0.069 0.000 1.124 102 I CA 0.687 62.028 61.300 0.069 0.000 1.444 102 I CB -0.301 37.740 38.000 0.069 0.000 1.098 102 I HN -0.051 nan 8.210 nan 0.000 0.428 103 L N 0.887 122.168 121.223 0.097 0.000 2.131 103 L HA 0.034 4.373 4.340 -0.001 0.000 0.206 103 L C 1.183 178.088 176.870 0.059 0.000 1.087 103 L CA 1.434 56.336 54.840 0.104 0.000 0.767 103 L CB -0.377 41.800 42.059 0.196 0.000 0.917 103 L HN 0.118 nan 8.230 nan 0.000 0.441 104 L N 2.277 123.517 121.223 0.029 0.000 2.395 104 L HA 0.082 4.421 4.340 -0.001 0.000 0.268 104 L C 0.175 177.049 176.870 0.006 0.000 1.223 104 L CA -0.220 54.617 54.840 -0.005 0.000 1.093 104 L CB -0.363 41.671 42.059 -0.040 0.000 1.349 104 L HN 0.338 nan 8.230 nan 0.000 0.427 105 R N 0.000 120.508 120.500 0.013 0.000 2.786 105 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 105 R CA 0.000 56.108 56.100 0.013 0.000 0.921 105 R CB 0.000 30.303 30.300 0.005 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535