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 1ccr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASFSEAPPGN PKAGEKIFKT KCAQCHTVDK GAGHKQGPNL NGLFGRQSGT DATA SEQUENCE TPGYSYSTAD KNMAVIWEEN TLYDYLLNPX KYIPGTKMVF PGLXKPQERA DATA SEQUENCE DLISYLKEAT S 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 0.000 177.749 177.584 0.275 0.000 1.274 1 A CA 0.000 52.146 52.037 0.182 0.000 0.836 1 A CB 0.000 19.068 19.000 0.113 0.000 0.831 2 S N -1.945 113.900 115.700 0.241 0.000 2.627 2 S HA 0.653 5.124 4.470 0.003 0.000 0.283 2 S C 0.495 175.029 174.600 -0.111 0.000 1.127 2 S CA 0.105 58.440 58.200 0.226 0.000 0.863 2 S CB 0.820 64.108 63.200 0.145 0.000 1.121 2 S HN 0.952 nan 8.310 nan 0.000 0.479 3 F N 1.781 121.508 119.950 -0.371 0.000 2.154 3 F HA -0.121 4.408 4.527 0.003 0.000 0.301 3 F C 2.619 178.198 175.800 -0.369 0.000 1.087 3 F CA 2.182 59.754 58.000 -0.713 0.000 1.274 3 F CB -0.377 38.423 39.000 -0.333 0.000 1.009 3 F HN 0.659 nan 8.300 nan 0.000 0.485 4 S N -0.252 115.327 115.700 -0.201 0.000 2.387 4 S HA -0.233 4.238 4.470 0.003 0.000 0.230 4 S C 1.685 176.146 174.600 -0.233 0.000 1.035 4 S CA 1.823 59.918 58.200 -0.174 0.000 1.014 4 S CB -0.328 62.853 63.200 -0.033 0.000 0.836 4 S HN 0.562 nan 8.310 nan 0.000 0.466 5 E N 0.037 120.109 120.200 -0.214 0.000 2.481 5 E HA 0.288 4.639 4.350 0.003 0.000 0.198 5 E C 0.425 176.916 176.600 -0.181 0.000 1.027 5 E CA -0.159 56.153 56.400 -0.147 0.000 0.900 5 E CB 0.457 30.125 29.700 -0.052 0.000 0.993 5 E HN 0.448 nan 8.360 nan 0.000 0.482 6 A N 2.814 125.423 122.820 -0.351 0.000 2.366 6 A HA 0.300 4.621 4.320 0.003 0.000 0.249 6 A C -2.190 175.258 177.584 -0.227 0.000 1.084 6 A CA -1.033 50.830 52.037 -0.291 0.000 0.794 6 A CB -0.197 18.437 19.000 -0.609 0.000 1.034 6 A HN -0.113 nan 8.150 nan 0.000 0.491 7 P HA 0.239 nan 4.420 nan 0.000 0.270 7 P C -2.401 174.849 177.300 -0.083 0.000 1.223 7 P CA -0.751 62.313 63.100 -0.061 0.000 0.785 7 P CB -0.262 31.441 31.700 0.004 0.000 0.923 8 P HA 0.115 nan 4.420 nan 0.000 0.269 8 P C -0.012 177.294 177.300 0.010 0.000 1.215 8 P CA 0.175 63.251 63.100 -0.040 0.000 0.780 8 P CB 0.469 32.154 31.700 -0.025 0.000 0.898 9 G N 1.359 110.184 108.800 0.041 0.000 2.371 9 G HA2 0.340 4.302 3.960 0.003 0.000 0.326 9 G HA3 0.340 4.302 3.960 0.003 0.000 0.326 9 G C -0.689 174.250 174.900 0.066 0.000 1.127 9 G CA -0.334 44.815 45.100 0.082 0.000 0.885 9 G HN 0.560 nan 8.290 nan 0.000 0.477 10 N N 2.279 121.022 118.700 0.071 0.000 2.483 10 N HA 0.342 5.084 4.740 0.003 0.000 0.267 10 N C -1.684 173.874 175.510 0.079 0.000 0.998 10 N CA -2.338 50.747 53.050 0.058 0.000 0.918 10 N CB 2.876 41.389 38.487 0.043 0.000 1.215 10 N HN 0.078 nan 8.380 nan 0.000 0.500 11 P HA -0.110 nan 4.420 nan 0.000 0.220 11 P C 0.609 177.981 177.300 0.120 0.000 1.148 11 P CA 1.265 64.451 63.100 0.143 0.000 0.803 11 P CB 0.665 32.441 31.700 0.127 0.000 0.782 12 K N 0.253 120.690 120.400 0.062 0.000 2.025 12 K HA -0.031 4.291 4.320 0.003 0.000 0.207 12 K C 2.398 178.990 176.600 -0.013 0.000 1.049 12 K CA 1.454 57.754 56.287 0.020 0.000 0.933 12 K CB -0.810 31.699 32.500 0.015 0.000 0.714 12 K HN 0.001 nan 8.250 nan 0.000 0.438 13 A N 1.489 124.316 122.820 0.011 0.000 1.908 13 A HA -0.123 4.199 4.320 0.003 0.000 0.218 13 A C 2.466 180.047 177.584 -0.004 0.000 1.181 13 A CA 2.005 54.047 52.037 0.007 0.000 0.627 13 A CB -1.349 17.669 19.000 0.029 0.000 0.818 13 A HN 0.447 nan 8.150 nan 0.000 0.445 14 G N -0.746 108.068 108.800 0.023 0.000 2.422 14 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 14 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 14 G C 1.443 176.230 174.900 -0.187 0.000 1.146 14 G CA 1.075 46.202 45.100 0.045 0.000 0.769 14 G HN 0.679 nan 8.290 nan 0.000 0.547 15 E N 0.372 120.292 120.200 -0.467 0.000 2.077 15 E HA -0.148 4.204 4.350 0.003 0.000 0.193 15 E C 2.392 178.778 176.600 -0.357 0.000 0.989 15 E CA 1.104 56.970 56.400 -0.891 0.000 0.800 15 E CB -0.093 29.261 29.700 -0.576 0.000 0.746 15 E HN 0.376 nan 8.360 nan 0.000 0.452 16 K N 0.176 120.472 120.400 -0.175 0.000 2.032 16 K HA -0.166 4.156 4.320 0.003 0.000 0.209 16 K C 2.218 178.784 176.600 -0.057 0.000 1.048 16 K CA 1.663 57.900 56.287 -0.084 0.000 0.927 16 K CB -0.195 32.278 32.500 -0.045 0.000 0.712 16 K HN 0.236 nan 8.250 nan 0.000 0.441 17 I N 0.139 120.686 120.570 -0.040 0.000 2.127 17 I HA -0.293 3.878 4.170 0.003 0.000 0.241 17 I C 2.269 178.375 176.117 -0.017 0.000 1.075 17 I CA 1.217 62.515 61.300 -0.002 0.000 1.334 17 I CB -0.346 37.679 38.000 0.041 0.000 1.040 17 I HN 0.073 nan 8.210 nan 0.000 0.405 18 F N 2.016 121.885 119.950 -0.135 0.000 2.069 18 F HA -0.271 4.257 4.527 0.002 0.000 0.298 18 F C 2.524 178.279 175.800 -0.075 0.000 1.113 18 F CA 1.851 59.795 58.000 -0.094 0.000 1.214 18 F CB -0.278 38.671 39.000 -0.085 0.000 0.978 18 F HN -0.156 nan 8.300 nan 0.000 0.474 19 K N -0.727 119.661 120.400 -0.021 0.000 2.044 19 K HA -0.219 4.102 4.320 0.003 0.000 0.210 19 K C 2.144 178.669 176.600 -0.125 0.000 1.049 19 K CA 2.299 58.558 56.287 -0.048 0.000 0.927 19 K CB -0.638 31.859 32.500 -0.006 0.000 0.713 19 K HN 0.510 nan 8.250 nan 0.000 0.443 20 T N -1.318 113.176 114.554 -0.100 0.000 2.978 20 T HA 0.015 4.367 4.350 0.003 0.000 0.262 20 T C 1.557 176.205 174.700 -0.087 0.000 1.063 20 T CA 0.690 62.746 62.100 -0.073 0.000 1.140 20 T CB 0.154 69.002 68.868 -0.033 0.000 0.886 20 T HN 0.100 nan 8.240 nan 0.000 0.470 21 K N -0.672 119.646 120.400 -0.137 0.000 2.380 21 K HA 0.316 4.638 4.320 0.003 0.000 0.198 21 K C 1.225 177.627 176.600 -0.329 0.000 1.070 21 K CA 0.263 56.476 56.287 -0.123 0.000 1.040 21 K CB 0.636 33.143 32.500 0.011 0.000 0.903 21 K HN 0.388 nan 8.250 nan 0.000 0.549 22 C N -0.468 118.513 119.300 -0.532 0.000 3.480 22 C HA 0.302 4.763 4.460 0.003 0.000 0.480 22 C C 2.493 177.105 174.990 -0.630 0.000 1.410 22 C CA -0.091 58.542 59.018 -0.642 0.000 2.172 22 C CB 0.149 27.322 27.740 -0.945 0.000 3.162 22 C HN 0.407 nan 8.230 nan 0.000 0.635 23 A N 1.206 123.551 122.820 -0.792 0.000 1.986 23 A HA -0.298 4.024 4.320 0.003 0.000 0.220 23 A C 2.179 179.671 177.584 -0.152 0.000 1.171 23 A CA 2.148 53.961 52.037 -0.375 0.000 0.640 23 A CB -0.806 18.096 19.000 -0.164 0.000 0.811 23 A HN 0.740 nan 8.150 nan 0.000 0.451 24 Q N -0.941 118.762 119.800 -0.161 0.000 2.152 24 Q HA -0.235 4.106 4.340 0.003 0.000 0.206 24 Q C 1.458 177.391 176.000 -0.112 0.000 0.985 24 Q CA 2.206 57.948 55.803 -0.102 0.000 0.863 24 Q CB -0.264 28.420 28.738 -0.090 0.000 0.904 24 Q HN 0.680 nan 8.270 nan 0.000 0.422 25 C N -0.309 118.877 119.300 -0.189 0.000 3.392 25 C HA 0.366 4.827 4.460 0.003 0.000 0.301 25 C C 0.007 174.693 174.990 -0.507 0.000 1.354 25 C CA -0.671 58.155 59.018 -0.319 0.000 1.732 25 C CB -0.279 27.206 27.740 -0.425 0.000 2.269 25 C HN 0.409 nan 8.230 nan 0.000 0.673 26 H N 0.703 119.756 119.070 -0.028 0.000 2.717 26 H HA 0.406 4.963 4.556 0.003 0.000 0.366 26 H C -0.230 175.207 175.328 0.183 0.000 1.132 26 H CA 0.192 56.280 56.048 0.066 0.000 1.180 26 H CB 1.910 31.744 29.762 0.121 0.000 1.678 26 H HN 0.218 nan 8.280 nan 0.000 0.537 27 T N -1.379 113.341 114.554 0.278 0.000 2.912 27 T HA 0.433 4.785 4.350 0.003 0.000 0.280 27 T C 1.147 175.953 174.700 0.177 0.000 0.989 27 T CA -0.250 61.974 62.100 0.207 0.000 0.995 27 T CB 1.340 70.272 68.868 0.106 0.000 1.077 27 T HN 0.420 nan 8.240 nan 0.000 0.531 28 V N -3.618 116.340 119.914 0.074 0.000 3.359 28 V HA 0.353 4.475 4.120 0.003 0.000 0.270 28 V C -0.413 175.656 176.094 -0.041 0.000 1.583 28 V CA -0.352 61.929 62.300 -0.032 0.000 1.019 28 V CB -0.004 31.702 31.823 -0.195 0.000 0.831 28 V HN 0.722 nan 8.190 nan 0.000 0.426 29 D N 2.548 122.940 120.400 -0.014 0.000 2.255 29 D HA 0.292 4.934 4.640 0.003 0.000 0.249 29 D C -0.224 176.068 176.300 -0.014 0.000 1.078 29 D CA -0.045 53.943 54.000 -0.020 0.000 0.896 29 D CB 1.989 42.783 40.800 -0.010 0.000 1.194 29 D HN 0.298 nan 8.370 nan 0.000 0.429 30 K N 0.265 120.655 120.400 -0.017 0.000 2.451 30 K HA 0.200 4.521 4.320 0.003 0.000 0.280 30 K C 1.015 177.605 176.600 -0.017 0.000 1.020 30 K CA 0.610 56.889 56.287 -0.013 0.000 1.008 30 K CB 0.340 32.834 32.500 -0.011 0.000 0.917 30 K HN 0.665 nan 8.250 nan 0.000 0.478 31 G N 2.321 111.106 108.800 -0.025 0.000 2.199 31 G HA2 -0.339 3.622 3.960 0.003 0.000 0.254 31 G HA3 -0.339 3.622 3.960 0.003 0.000 0.254 31 G C 0.731 175.606 174.900 -0.041 0.000 0.982 31 G CA 0.409 45.490 45.100 -0.031 0.000 0.632 31 G HN 0.728 nan 8.290 nan 0.000 0.529 32 A N 0.158 122.953 122.820 -0.042 0.000 2.167 32 A HA 0.570 4.891 4.320 0.003 0.000 0.214 32 A C 2.412 179.952 177.584 -0.074 0.000 1.151 32 A CA 1.892 53.907 52.037 -0.037 0.000 0.735 32 A CB -0.540 18.456 19.000 -0.006 0.000 0.802 32 A HN 2.658 nan 8.150 nan 0.000 0.467 33 G N -1.193 107.509 108.800 -0.162 0.000 2.741 33 G HA2 -0.131 3.831 3.960 0.003 0.000 0.222 33 G HA3 -0.131 3.831 3.960 0.003 0.000 0.222 33 G C -0.402 174.300 174.900 -0.329 0.000 1.364 33 G CA -0.056 44.862 45.100 -0.304 0.000 0.866 33 G HN 0.676 nan 8.290 nan 0.000 0.555 34 H N 0.499 119.604 119.070 0.060 0.000 2.630 34 H HA 0.720 5.276 4.556 -0.000 0.000 0.343 34 H C 0.824 176.180 175.328 0.046 0.000 1.232 34 H CA 0.032 56.122 56.048 0.069 0.000 1.294 34 H CB 1.584 31.447 29.762 0.168 0.000 1.746 34 H HN 0.618 nan 8.280 nan 0.000 0.593 35 K N -0.239 120.266 120.400 0.175 0.000 1.728 35 K HA 0.135 4.456 4.320 0.003 0.000 0.279 35 K C 1.409 178.050 176.600 0.068 0.000 0.920 35 K CA -0.712 55.613 56.287 0.064 0.000 0.809 35 K CB 0.860 33.355 32.500 -0.008 0.000 2.860 35 K HN 0.395 nan 8.250 nan 0.000 1.027 36 Q N 0.338 120.129 119.800 -0.014 0.000 2.096 36 Q HA -0.066 4.276 4.340 0.003 0.000 0.204 36 Q C 0.457 176.486 176.000 0.048 0.000 0.982 36 Q CA 1.676 57.481 55.803 0.002 0.000 0.850 36 Q CB -0.112 28.594 28.738 -0.052 0.000 0.901 36 Q HN 0.538 nan 8.270 nan 0.000 0.422 37 G N 0.484 109.166 108.800 -0.196 0.000 2.471 37 G HA2 0.475 4.437 3.960 0.003 0.000 0.332 37 G HA3 0.475 4.437 3.960 0.003 0.000 0.332 37 G C -2.747 171.867 174.900 -0.476 0.000 1.176 37 G CA -1.390 43.445 45.100 -0.442 0.000 0.949 37 G HN 0.078 nan 8.290 nan 0.000 0.488 38 P HA 0.051 nan 4.420 nan 0.000 0.274 38 P C -0.413 176.951 177.300 0.107 0.000 1.237 38 P CA -0.668 62.068 63.100 -0.607 0.000 0.793 38 P CB 0.932 32.161 31.700 -0.785 0.000 0.977 39 N N 1.619 120.533 118.700 0.357 0.000 2.454 39 N HA -0.005 4.737 4.740 0.003 0.000 0.260 39 N C 0.792 176.381 175.510 0.131 0.000 1.218 39 N CA 0.238 53.427 53.050 0.232 0.000 0.904 39 N CB -0.092 38.495 38.487 0.166 0.000 1.065 39 N HN 0.319 nan 8.380 nan 0.000 0.462 40 L N 1.800 123.066 121.223 0.072 0.000 2.591 40 L HA 0.122 4.463 4.340 0.003 0.000 0.228 40 L C 0.679 177.540 176.870 -0.015 0.000 1.133 40 L CA -0.289 54.535 54.840 -0.028 0.000 0.880 40 L CB -0.741 41.250 42.059 -0.113 0.000 1.033 40 L HN 0.538 nan 8.230 nan 0.000 0.450 41 N N 1.068 119.776 118.700 0.013 0.000 2.412 41 N HA 0.091 4.833 4.740 0.003 0.000 0.254 41 N C 1.245 176.771 175.510 0.028 0.000 1.232 41 N CA 1.260 54.312 53.050 0.004 0.000 0.880 41 N CB 0.530 39.021 38.487 0.006 0.000 1.076 41 N HN 0.270 nan 8.380 nan 0.000 0.458 42 G N 2.451 111.269 108.800 0.030 0.000 2.203 42 G HA2 -0.309 3.653 3.960 0.003 0.000 0.263 42 G HA3 -0.309 3.653 3.960 0.003 0.000 0.263 42 G C 0.774 175.724 174.900 0.084 0.000 1.012 42 G CA 0.506 45.639 45.100 0.055 0.000 0.749 42 G HN 0.614 nan 8.290 nan 0.000 0.512 43 L N -0.478 120.791 121.223 0.076 0.000 2.013 43 L HA 0.201 4.543 4.340 0.003 0.000 0.212 43 L C 1.547 178.430 176.870 0.021 0.000 1.073 43 L CA 1.513 56.355 54.840 0.005 0.000 0.753 43 L CB -0.464 41.504 42.059 -0.152 0.000 0.890 43 L HN 0.220 nan 8.230 nan 0.000 0.432 44 F N 0.826 120.767 119.950 -0.015 0.000 2.557 44 F HA 0.388 4.916 4.527 0.003 0.000 0.384 44 F C 1.620 177.429 175.800 0.015 0.000 1.057 44 F CA 0.700 58.700 58.000 -0.000 0.000 1.169 44 F CB -0.209 38.767 39.000 -0.040 0.000 1.070 44 F HN 0.269 nan 8.300 nan 0.000 0.554 45 G N 2.576 111.440 108.800 0.107 0.000 2.194 45 G HA2 -0.263 3.699 3.960 0.003 0.000 0.236 45 G HA3 -0.263 3.699 3.960 0.003 0.000 0.236 45 G C 0.563 175.478 174.900 0.025 0.000 0.987 45 G CA -0.549 44.588 45.100 0.061 0.000 0.635 45 G HN 0.549 nan 8.290 nan 0.000 0.520 46 R N 0.560 121.087 120.500 0.045 0.000 2.500 46 R HA 0.467 4.809 4.340 0.003 0.000 0.275 46 R C 0.576 176.852 176.300 -0.041 0.000 1.051 46 R CA -0.476 55.640 56.100 0.026 0.000 1.088 46 R CB 0.683 31.022 30.300 0.066 0.000 1.063 46 R HN 0.415 nan 8.270 nan 0.000 0.511 47 Q N 1.571 121.321 119.800 -0.083 0.000 2.352 47 Q HA 0.059 4.401 4.340 0.003 0.000 0.260 47 Q C -0.423 175.460 176.000 -0.195 0.000 0.976 47 Q CA -0.268 55.421 55.803 -0.191 0.000 0.881 47 Q CB 0.963 29.611 28.738 -0.150 0.000 1.235 47 Q HN 0.710 nan 8.270 nan 0.000 0.419 48 S N 2.409 117.871 115.700 -0.395 0.000 2.573 48 S HA 0.289 4.761 4.470 0.003 0.000 0.277 48 S C 0.865 175.272 174.600 -0.320 0.000 1.346 48 S CA 0.107 58.156 58.200 -0.250 0.000 1.034 48 S CB 0.750 63.683 63.200 -0.444 0.000 0.879 48 S HN 1.240 nan 8.310 nan 0.000 0.528 49 G N 1.595 110.029 108.800 -0.610 0.000 2.221 49 G HA2 -0.245 3.717 3.960 0.003 0.000 0.265 49 G HA3 -0.245 3.717 3.960 0.003 0.000 0.265 49 G C 0.469 174.919 174.900 -0.749 0.000 1.041 49 G CA 0.818 45.085 45.100 -1.388 0.000 0.807 49 G HN 1.915 nan 8.290 nan 0.000 0.502 50 T N -3.784 110.583 114.554 -0.313 0.000 3.043 50 T HA 0.381 4.733 4.350 0.003 0.000 0.272 50 T C 0.863 175.665 174.700 0.169 0.000 0.990 50 T CA 0.845 62.938 62.100 -0.011 0.000 0.897 50 T CB 0.612 69.464 68.868 -0.026 0.000 1.111 50 T HN 0.346 nan 8.240 nan 0.000 0.529 51 T N 5.614 120.364 114.554 0.327 0.000 2.888 51 T HA 0.348 4.700 4.350 0.003 0.000 0.301 51 T C -2.462 172.423 174.700 0.307 0.000 1.001 51 T CA -0.701 61.581 62.100 0.303 0.000 1.147 51 T CB 0.753 69.804 68.868 0.306 0.000 0.931 51 T HN 0.255 nan 8.240 nan 0.000 0.541 52 P HA 0.251 nan 4.420 nan 0.000 0.271 52 P C 0.980 178.451 177.300 0.284 0.000 1.216 52 P CA 0.164 63.391 63.100 0.211 0.000 0.776 52 P CB 0.458 32.251 31.700 0.155 0.000 0.881 53 G N 1.104 110.032 108.800 0.212 0.000 2.179 53 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 53 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 53 G C -0.321 174.648 174.900 0.115 0.000 0.977 53 G CA 0.054 45.276 45.100 0.204 0.000 0.641 53 G HN 0.611 nan 8.290 nan 0.000 0.533 54 Y N 1.646 121.841 120.300 -0.175 0.000 2.360 54 Y HA 0.613 5.167 4.550 0.007 0.000 0.337 54 Y C 0.232 175.943 175.900 -0.315 0.000 1.039 54 Y CA -0.528 57.292 58.100 -0.468 0.000 1.109 54 Y CB 1.830 39.707 38.460 -0.973 0.000 1.201 54 Y HN 0.071 nan 8.280 nan 0.000 0.458 55 S N 6.225 121.363 115.700 -0.937 0.000 2.409 55 S HA 0.259 4.731 4.470 0.003 0.000 0.308 55 S C -1.071 173.255 174.600 -0.456 0.000 1.080 55 S CA -0.362 57.539 58.200 -0.498 0.000 1.081 55 S CB -0.536 62.445 63.200 -0.365 0.000 1.009 55 S HN 0.513 nan 8.310 nan 0.000 0.502 56 Y N 1.853 122.159 120.300 0.010 0.000 2.298 56 Y HA 0.300 4.851 4.550 0.002 0.000 0.329 56 Y C 1.411 177.362 175.900 0.085 0.000 1.293 56 Y CA -0.508 57.695 58.100 0.173 0.000 1.388 56 Y CB 0.570 39.148 38.460 0.196 0.000 1.309 56 Y HN 0.595 nan 8.280 nan 0.000 0.544 57 S N -0.933 114.959 115.700 0.321 0.000 2.593 57 S HA 0.021 4.493 4.470 0.003 0.000 0.269 57 S C 1.243 175.941 174.600 0.162 0.000 1.334 57 S CA -0.094 58.219 58.200 0.188 0.000 1.015 57 S CB 0.991 64.298 63.200 0.179 0.000 0.912 57 S HN 0.852 nan 8.310 nan 0.000 0.541 58 T N -0.563 114.052 114.554 0.103 0.000 2.821 58 T HA -0.067 4.284 4.350 0.003 0.000 0.267 58 T C 2.009 176.745 174.700 0.060 0.000 1.046 58 T CA 1.093 63.234 62.100 0.069 0.000 1.139 58 T CB -1.121 67.775 68.868 0.046 0.000 0.871 58 T HN 0.922 nan 8.240 nan 0.000 0.454 59 A N 2.205 125.069 122.820 0.074 0.000 1.865 59 A HA -0.188 4.133 4.320 0.003 0.000 0.217 59 A C 2.329 179.952 177.584 0.065 0.000 1.191 59 A CA 1.982 54.059 52.037 0.067 0.000 0.623 59 A CB -1.191 17.864 19.000 0.091 0.000 0.826 59 A HN 0.553 nan 8.150 nan 0.000 0.444 60 D N -0.673 119.795 120.400 0.114 0.000 2.218 60 D HA -0.119 4.523 4.640 0.003 0.000 0.204 60 D C 1.887 178.155 176.300 -0.053 0.000 0.976 60 D CA 1.253 55.311 54.000 0.098 0.000 0.853 60 D CB -0.013 40.936 40.800 0.248 0.000 0.939 60 D HN 0.547 nan 8.370 nan 0.000 0.481 61 K N -0.117 120.259 120.400 -0.040 0.000 2.044 61 K HA -0.019 4.303 4.320 0.003 0.000 0.204 61 K C 1.952 178.500 176.600 -0.087 0.000 1.045 61 K CA 0.481 56.705 56.287 -0.106 0.000 0.951 61 K CB 0.033 32.505 32.500 -0.046 0.000 0.738 61 K HN -0.038 nan 8.250 nan 0.000 0.443 62 N N 0.869 119.542 118.700 -0.046 0.000 2.104 62 N HA -0.125 4.617 4.740 0.003 0.000 0.190 62 N C 1.675 177.142 175.510 -0.072 0.000 1.024 62 N CA 1.236 54.257 53.050 -0.047 0.000 0.853 62 N CB -0.100 38.374 38.487 -0.022 0.000 1.008 62 N HN 0.110 nan 8.380 nan 0.000 0.424 63 M N 0.225 119.779 119.600 -0.077 0.000 2.149 63 M HA -0.016 4.466 4.480 0.003 0.000 0.261 63 M C 0.723 176.924 176.300 -0.165 0.000 1.064 63 M CA 0.862 56.096 55.300 -0.110 0.000 1.102 63 M CB -1.166 31.378 32.600 -0.092 0.000 1.369 63 M HN 0.218 nan 8.290 nan 0.000 0.408 64 A N 0.767 123.469 122.820 -0.196 0.000 2.640 64 A HA -0.119 4.202 4.320 0.003 0.000 0.300 64 A C 0.269 177.666 177.584 -0.311 0.000 1.499 64 A CA 0.265 52.162 52.037 -0.232 0.000 0.759 64 A CB -2.287 16.617 19.000 -0.161 0.000 1.048 64 A HN 0.238 nan 8.150 nan 0.000 0.450 65 V N 1.943 121.573 119.914 -0.473 0.000 2.572 65 V HA 0.172 4.294 4.120 0.003 0.000 0.291 65 V C 1.043 176.678 176.094 -0.766 0.000 1.039 65 V CA -0.269 61.651 62.300 -0.634 0.000 1.055 65 V CB 0.963 32.226 31.823 -0.933 0.000 0.969 65 V HN 0.464 nan 8.190 nan 0.000 0.482 66 I N 4.470 124.754 120.570 -0.476 0.000 2.379 66 I HA 0.170 4.341 4.170 0.003 0.000 0.290 66 I C 0.149 176.059 176.117 -0.346 0.000 1.063 66 I CA -0.304 60.786 61.300 -0.351 0.000 1.351 66 I CB 0.425 38.322 38.000 -0.172 0.000 1.410 66 I HN 0.684 nan 8.210 nan 0.000 0.505 67 W N 6.587 127.767 121.300 -0.201 0.000 2.253 67 W HA 0.278 4.939 4.660 0.001 0.000 0.322 67 W C 0.775 177.089 176.519 -0.342 0.000 1.342 67 W CA -0.100 57.053 57.345 -0.319 0.000 1.218 67 W CB 0.826 30.033 29.460 -0.420 0.000 1.205 67 W HN 0.421 nan 8.180 nan 0.000 0.551 68 E N 0.801 120.966 120.200 -0.059 0.000 2.415 68 E HA 0.044 4.396 4.350 0.003 0.000 0.271 68 E C 0.597 177.123 176.600 -0.124 0.000 1.094 68 E CA -0.645 55.709 56.400 -0.078 0.000 0.881 68 E CB 0.799 30.502 29.700 0.005 0.000 1.581 68 E HN 0.324 nan 8.360 nan 0.000 0.460 69 E N 0.306 120.436 120.200 -0.116 0.000 2.085 69 E HA -0.184 4.167 4.350 0.003 0.000 0.194 69 E C 1.329 177.587 176.600 -0.570 0.000 0.994 69 E CA 1.634 57.714 56.400 -0.533 0.000 0.801 69 E CB -0.085 28.871 29.700 -1.240 0.000 0.743 69 E HN 0.276 nan 8.360 nan 0.000 0.453 70 N N -0.441 118.084 118.700 -0.291 0.000 2.025 70 N HA -0.147 4.595 4.740 0.003 0.000 0.194 70 N C 1.914 177.496 175.510 0.120 0.000 1.044 70 N CA 2.204 55.250 53.050 -0.007 0.000 0.851 70 N CB -0.677 37.842 38.487 0.053 0.000 1.036 70 N HN 0.402 nan 8.380 nan 0.000 0.422 71 T N -1.137 113.468 114.554 0.086 0.000 2.821 71 T HA 0.004 4.355 4.350 0.003 0.000 0.267 71 T C 2.106 176.883 174.700 0.129 0.000 1.046 71 T CA 0.705 62.888 62.100 0.138 0.000 1.139 71 T CB -0.570 68.357 68.868 0.098 0.000 0.871 71 T HN 0.086 nan 8.240 nan 0.000 0.454 72 L N -0.713 120.573 121.223 0.105 0.000 2.056 72 L HA 0.012 4.353 4.340 0.003 0.000 0.207 72 L C 2.606 179.541 176.870 0.109 0.000 1.078 72 L CA 1.657 56.517 54.840 0.033 0.000 0.749 72 L CB -0.615 41.362 42.059 -0.135 0.000 0.901 72 L HN 0.246 nan 8.230 nan 0.000 0.433 73 Y N 1.031 121.346 120.300 0.025 0.000 2.165 73 Y HA -0.319 4.232 4.550 0.003 0.000 0.286 73 Y C 2.278 178.243 175.900 0.108 0.000 1.155 73 Y CA 1.912 60.087 58.100 0.126 0.000 1.164 73 Y CB -0.006 38.617 38.460 0.272 0.000 0.978 73 Y HN 0.234 nan 8.280 nan 0.000 0.513 74 D N -0.939 119.569 120.400 0.180 0.000 2.097 74 D HA -0.229 4.413 4.640 0.003 0.000 0.197 74 D C 1.906 178.176 176.300 -0.049 0.000 0.984 74 D CA 1.659 55.730 54.000 0.118 0.000 0.826 74 D CB -0.937 40.061 40.800 0.331 0.000 0.973 74 D HN 0.524 nan 8.370 nan 0.000 0.460 75 Y N 1.416 121.433 120.300 -0.472 0.000 2.081 75 Y HA -0.221 4.331 4.550 0.003 0.000 0.280 75 Y C 2.144 177.946 175.900 -0.162 0.000 1.163 75 Y CA 1.503 59.278 58.100 -0.542 0.000 1.135 75 Y CB -0.330 37.825 38.460 -0.507 0.000 0.970 75 Y HN -0.090 nan 8.280 nan 0.000 0.498 76 L N -0.240 120.869 121.223 -0.189 0.000 2.265 76 L HA -0.204 4.138 4.340 0.003 0.000 0.215 76 L C 2.341 179.137 176.870 -0.124 0.000 1.117 76 L CA 0.650 55.379 54.840 -0.185 0.000 0.782 76 L CB -0.585 41.442 42.059 -0.053 0.000 0.914 76 L HN 0.372 nan 8.230 nan 0.000 0.441 77 L N -0.134 121.001 121.223 -0.146 0.000 2.083 77 L HA -0.083 4.258 4.340 0.003 0.000 0.209 77 L C 0.821 177.634 176.870 -0.094 0.000 1.083 77 L CA 1.778 56.547 54.840 -0.118 0.000 0.752 77 L CB -0.262 41.727 42.059 -0.116 0.000 0.899 77 L HN 0.325 nan 8.230 nan 0.000 0.433 78 N N -1.114 117.531 118.700 -0.090 0.000 3.151 78 N HA 0.202 4.944 4.740 0.003 0.000 0.219 78 N C -2.802 172.669 175.510 -0.065 0.000 1.434 78 N CA -1.073 51.933 53.050 -0.074 0.000 0.767 78 N CB 0.927 39.401 38.487 -0.022 0.000 1.564 78 N HN -0.114 nan 8.380 nan 0.000 0.612 82 Y N 1.907 122.276 120.300 0.115 0.000 2.220 82 Y HA 0.177 4.728 4.550 0.002 0.000 0.291 82 Y C 0.738 176.752 175.900 0.189 0.000 1.129 82 Y CA 1.223 59.434 58.100 0.186 0.000 1.161 82 Y CB 0.566 39.228 38.460 0.335 0.000 0.997 82 Y HN -0.090 nan 8.280 nan 0.000 0.522 83 I N 1.863 122.654 120.570 0.369 0.000 2.698 83 I HA 0.270 4.442 4.170 0.003 0.000 0.276 83 I C -2.639 173.590 176.117 0.186 0.000 1.166 83 I CA -2.065 59.392 61.300 0.261 0.000 1.101 83 I CB 1.094 39.317 38.000 0.373 0.000 1.305 83 I HN -0.099 nan 8.210 nan 0.000 0.526 84 P HA 0.115 nan 4.420 nan 0.000 0.264 84 P C 1.025 178.377 177.300 0.088 0.000 1.193 84 P CA 0.773 63.923 63.100 0.084 0.000 0.763 84 P CB 0.730 32.459 31.700 0.048 0.000 0.810 85 G N 1.205 110.058 108.800 0.088 0.000 2.175 85 G HA2 -0.235 3.727 3.960 0.003 0.000 0.244 85 G HA3 -0.235 3.727 3.960 0.003 0.000 0.244 85 G C 0.516 175.486 174.900 0.116 0.000 0.982 85 G CA 0.178 45.329 45.100 0.086 0.000 0.641 85 G HN 0.784 nan 8.290 nan 0.000 0.527 86 T N 0.485 115.130 114.554 0.152 0.000 2.900 86 T HA 0.439 4.791 4.350 0.003 0.000 0.307 86 T C 1.673 176.472 174.700 0.164 0.000 1.065 86 T CA 0.979 63.196 62.100 0.195 0.000 1.105 86 T CB 0.452 69.481 68.868 0.269 0.000 0.979 86 T HN 0.569 nan 8.240 nan 0.000 0.544 87 K N 3.503 124.008 120.400 0.176 0.000 2.387 87 K HA 0.229 4.551 4.320 0.003 0.000 0.198 87 K C 0.832 177.515 176.600 0.139 0.000 1.022 87 K CA -0.301 56.068 56.287 0.136 0.000 1.128 87 K CB 0.021 32.592 32.500 0.119 0.000 0.853 87 K HN 0.544 nan 8.250 nan 0.000 0.523 88 M N 2.582 122.287 119.600 0.176 0.000 2.227 88 M HA 0.068 4.549 4.480 0.003 0.000 0.349 88 M C -1.044 175.346 176.300 0.151 0.000 1.443 88 M CA -0.164 55.240 55.300 0.173 0.000 1.110 88 M CB 0.853 33.594 32.600 0.236 0.000 1.773 88 M HN -0.120 nan 8.290 nan 0.000 0.463 89 V N 7.900 127.892 119.914 0.131 0.000 2.320 89 V HA 0.432 4.554 4.120 0.003 0.000 0.265 89 V C -0.920 175.293 176.094 0.199 0.000 1.048 89 V CA -0.197 62.171 62.300 0.114 0.000 0.865 89 V CB 0.065 31.931 31.823 0.071 0.000 1.043 89 V HN 0.742 nan 8.190 nan 0.000 0.474 90 F N 7.233 127.171 119.950 -0.021 0.000 2.670 90 F HA 0.520 5.049 4.527 0.003 0.000 0.332 90 F C -2.263 173.500 175.800 -0.062 0.000 1.179 90 F CA -1.539 56.434 58.000 -0.045 0.000 1.076 90 F CB 2.241 41.210 39.000 -0.053 0.000 1.322 90 F HN 0.321 nan 8.300 nan 0.000 0.515 91 P HA 0.231 nan 4.420 nan 0.000 0.217 91 P C 0.079 177.060 177.300 -0.532 0.000 1.150 91 P CA 1.640 64.421 63.100 -0.532 0.000 0.832 91 P CB 0.051 31.471 31.700 -0.467 0.000 0.787 92 G N -2.150 106.105 108.800 -0.909 0.000 2.357 92 G HA2 0.101 4.062 3.960 0.003 0.000 0.643 92 G HA3 0.101 4.062 3.960 0.003 0.000 0.643 92 G C -1.501 173.247 174.900 -0.254 0.000 1.358 92 G CA -0.968 43.908 45.100 -0.374 0.000 0.986 92 G HN 0.143 nan 8.290 nan 0.000 0.620 96 P HA -0.233 nan 4.420 nan 0.000 0.215 96 P C 1.318 178.752 177.300 0.222 0.000 1.157 96 P CA 1.441 64.664 63.100 0.205 0.000 0.874 96 P CB 0.493 32.326 31.700 0.223 0.000 0.790 97 Q N 0.346 120.226 119.800 0.134 0.000 2.084 97 Q HA -0.198 4.144 4.340 0.003 0.000 0.202 97 Q C 1.987 178.060 176.000 0.123 0.000 0.978 97 Q CA 1.787 57.658 55.803 0.114 0.000 0.844 97 Q CB -0.734 28.047 28.738 0.071 0.000 0.898 97 Q HN 0.312 nan 8.270 nan 0.000 0.426 98 E N -0.423 119.839 120.200 0.103 0.000 2.077 98 E HA -0.196 4.155 4.350 0.003 0.000 0.193 98 E C 2.172 178.853 176.600 0.134 0.000 0.989 98 E CA 1.146 57.605 56.400 0.099 0.000 0.800 98 E CB -0.090 29.655 29.700 0.075 0.000 0.746 98 E HN 0.272 nan 8.360 nan 0.000 0.452 99 R N 0.793 121.384 120.500 0.151 0.000 2.066 99 R HA -0.070 4.271 4.340 0.003 0.000 0.232 99 R C 2.374 178.878 176.300 0.340 0.000 1.131 99 R CA 1.294 57.515 56.100 0.201 0.000 0.955 99 R CB -0.405 29.940 30.300 0.076 0.000 0.851 99 R HN 0.130 nan 8.270 nan 0.000 0.432 100 A N 1.344 124.393 122.820 0.382 0.000 1.883 100 A HA -0.213 4.108 4.320 0.003 0.000 0.217 100 A C 1.511 179.246 177.584 0.252 0.000 1.186 100 A CA 1.958 54.204 52.037 0.348 0.000 0.624 100 A CB -0.492 18.632 19.000 0.207 0.000 0.822 100 A HN 0.193 nan 8.150 nan 0.000 0.444 101 D N -0.221 120.292 120.400 0.188 0.000 2.084 101 D HA -0.139 4.503 4.640 0.003 0.000 0.194 101 D C 1.987 178.399 176.300 0.187 0.000 0.990 101 D CA 1.223 55.315 54.000 0.153 0.000 0.826 101 D CB -0.549 40.316 40.800 0.109 0.000 0.971 101 D HN 0.427 nan 8.370 nan 0.000 0.453 102 L N 0.657 121.996 121.223 0.195 0.000 2.012 102 L HA -0.188 4.154 4.340 0.003 0.000 0.210 102 L C 2.385 179.409 176.870 0.257 0.000 1.073 102 L CA 1.188 56.166 54.840 0.229 0.000 0.748 102 L CB -0.213 41.959 42.059 0.189 0.000 0.891 102 L HN -0.014 nan 8.230 nan 0.000 0.431 103 I N -0.731 119.991 120.570 0.252 0.000 2.208 103 I HA -0.318 3.854 4.170 0.003 0.000 0.245 103 I C 2.569 178.796 176.117 0.182 0.000 1.097 103 I CA 1.374 62.833 61.300 0.265 0.000 1.363 103 I CB -0.308 37.868 38.000 0.293 0.000 1.051 103 I HN 0.238 nan 8.210 nan 0.000 0.413 104 S N -0.112 115.691 115.700 0.171 0.000 2.370 104 S HA -0.271 4.200 4.470 0.003 0.000 0.226 104 S C 1.935 176.564 174.600 0.048 0.000 1.033 104 S CA 1.655 59.909 58.200 0.090 0.000 1.011 104 S CB -0.495 62.771 63.200 0.111 0.000 0.852 104 S HN 0.510 nan 8.310 nan 0.000 0.457 105 Y N 1.989 122.287 120.300 -0.004 0.000 2.163 105 Y HA -0.052 4.500 4.550 0.002 0.000 0.288 105 Y C 1.937 177.772 175.900 -0.109 0.000 1.136 105 Y CA 1.269 59.339 58.100 -0.051 0.000 1.147 105 Y CB -0.355 38.093 38.460 -0.021 0.000 0.987 105 Y HN 0.112 nan 8.280 nan 0.000 0.509 106 L N 0.464 121.575 121.223 -0.186 0.000 2.042 106 L HA -0.273 4.068 4.340 0.003 0.000 0.210 106 L C 2.465 179.128 176.870 -0.345 0.000 1.076 106 L CA 1.747 56.448 54.840 -0.231 0.000 0.749 106 L CB -0.599 41.548 42.059 0.147 0.000 0.893 106 L HN 0.243 nan 8.230 nan 0.000 0.432 107 K N -0.538 119.544 120.400 -0.529 0.000 2.044 107 K HA -0.230 4.092 4.320 0.003 0.000 0.210 107 K C 2.137 178.430 176.600 -0.513 0.000 1.049 107 K CA 1.364 57.122 56.287 -0.883 0.000 0.927 107 K CB -0.122 31.941 32.500 -0.728 0.000 0.713 107 K HN 0.220 nan 8.250 nan 0.000 0.443 108 E N 0.734 120.691 120.200 -0.406 0.000 2.016 108 E HA -0.084 4.268 4.350 0.003 0.000 0.190 108 E C 2.009 178.383 176.600 -0.377 0.000 0.985 108 E CA 1.214 57.420 56.400 -0.323 0.000 0.802 108 E CB -0.155 29.401 29.700 -0.239 0.000 0.762 108 E HN 0.224 nan 8.360 nan 0.000 0.448 109 A N 0.464 122.921 122.820 -0.605 0.000 1.940 109 A HA -0.173 4.149 4.320 0.003 0.000 0.219 109 A C 2.301 179.663 177.584 -0.370 0.000 1.176 109 A CA 2.714 54.387 52.037 -0.606 0.000 0.631 109 A CB -0.952 17.344 19.000 -1.173 0.000 0.814 109 A HN 0.432 nan 8.150 nan 0.000 0.446 110 T N -3.430 110.940 114.554 -0.308 0.000 3.129 110 T HA 0.238 4.589 4.350 0.003 0.000 0.251 110 T C 1.004 175.645 174.700 -0.099 0.000 1.117 110 T CA 0.617 62.624 62.100 -0.155 0.000 1.034 110 T CB -0.248 68.590 68.868 -0.049 0.000 0.968 110 T HN 0.163 nan 8.240 nan 0.000 0.526 111 S N 0.000 115.616 115.700 -0.140 0.000 2.498 111 S HA 0.000 4.472 4.470 0.003 0.000 0.327 111 S CA 0.000 58.135 58.200 -0.108 0.000 1.107 111 S CB 0.000 63.118 63.200 -0.137 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517