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 3ia0_1_p DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.258 121.461 120.200 0.005 0.000 2.272 4 E HA 0.360 4.710 4.350 -0.000 0.000 0.269 4 E C -1.373 175.232 176.600 0.007 0.000 0.877 4 E CA -0.663 55.740 56.400 0.006 0.000 0.755 4 E CB 2.228 31.931 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.789 123.293 120.500 0.008 0.000 2.295 5 R HA 0.478 4.818 4.340 -0.000 0.000 0.324 5 R C -0.425 175.882 176.300 0.011 0.000 0.968 5 R CA -0.681 55.425 56.100 0.010 0.000 0.837 5 R CB 0.964 31.269 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.673 125.252 120.570 0.014 0.000 2.509 6 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 6 I C 0.357 176.487 176.117 0.020 0.000 1.020 6 I CA -0.993 60.316 61.300 0.015 0.000 1.088 6 I CB 1.872 39.882 38.000 0.016 0.000 1.267 6 I HN 0.533 nan 8.210 nan 0.000 0.430 7 I N 5.040 125.620 120.570 0.017 0.000 2.428 7 I HA 0.248 4.418 4.170 -0.000 0.000 0.289 7 I C -0.028 176.104 176.117 0.025 0.000 1.019 7 I CA -0.398 60.915 61.300 0.021 0.000 1.351 7 I CB 0.754 38.760 38.000 0.010 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.130 125.957 119.800 0.045 0.000 2.337 8 Q HA 0.315 4.655 4.340 -0.000 0.000 0.264 8 Q C -1.223 174.812 176.000 0.059 0.000 1.007 8 Q CA -0.562 55.276 55.803 0.059 0.000 0.727 8 Q CB 2.036 30.828 28.738 0.090 0.000 1.256 8 Q HN 0.520 nan 8.270 nan 0.000 0.467 9 E N 3.274 123.463 120.200 -0.019 0.000 2.166 9 E HA 0.138 4.488 4.350 -0.000 0.000 0.279 9 E C -0.675 175.870 176.600 -0.092 0.000 1.095 9 E CA -0.214 56.099 56.400 -0.145 0.000 0.888 9 E CB 0.265 29.881 29.700 -0.140 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.535 121.484 119.950 -0.001 0.000 2.385 10 F HA 0.564 5.091 4.527 -0.000 0.000 0.336 10 F C -0.074 175.724 175.800 -0.003 0.000 1.100 10 F CA -1.192 56.806 58.000 -0.002 0.000 1.116 10 F CB 0.582 39.582 39.000 0.000 0.000 1.166 10 F HN 0.068 nan 8.300 nan 0.000 0.511 11 V N -0.146 119.884 119.914 0.193 0.000 3.087 11 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 11 V C -2.765 173.391 176.094 0.103 0.000 1.187 11 V CA -2.087 60.283 62.300 0.115 0.000 0.999 11 V CB 1.083 32.921 31.823 0.024 0.000 1.049 11 V HN 0.755 nan 8.190 nan 0.000 0.431 12 P HA 0.527 nan 4.420 nan 0.000 0.275 12 P C 0.333 177.628 177.300 -0.009 0.000 1.227 12 P CA 0.430 63.552 63.100 0.037 0.000 0.781 12 P CB 0.755 32.474 31.700 0.032 0.000 0.906 13 G N 1.526 110.308 108.800 -0.030 0.000 2.580 13 G HA2 0.372 4.332 3.960 -0.000 0.000 0.278 13 G HA3 0.372 4.332 3.960 -0.000 0.000 0.278 13 G C -0.815 173.984 174.900 -0.168 0.000 1.212 13 G CA -0.713 44.339 45.100 -0.080 0.000 0.939 13 G HN 0.410 nan 8.290 nan 0.000 0.513 14 K N 0.619 120.841 120.400 -0.296 0.000 2.389 14 K HA 0.326 4.646 4.320 -0.000 0.000 0.261 14 K C -0.635 175.610 176.600 -0.592 0.000 1.014 14 K CA -0.209 55.665 56.287 -0.688 0.000 0.920 14 K CB 1.500 33.416 32.500 -0.973 0.000 1.149 14 K HN 0.601 nan 8.250 nan 0.000 0.444 15 Q N 1.966 121.588 119.800 -0.297 0.000 2.352 15 Q HA 0.235 4.575 4.340 -0.000 0.000 0.270 15 Q C -1.638 174.476 176.000 0.191 0.000 1.006 15 Q CA -0.709 55.097 55.803 0.006 0.000 0.880 15 Q CB 2.046 30.774 28.738 -0.017 0.000 1.392 15 Q HN 0.301 nan 8.270 nan 0.000 0.401 16 V N 3.930 123.975 119.914 0.218 0.000 2.334 16 V HA 0.199 4.319 4.120 -0.000 0.000 0.267 16 V C 0.650 176.797 176.094 0.088 0.000 1.040 16 V CA -0.013 62.375 62.300 0.147 0.000 0.866 16 V CB 0.812 32.703 31.823 0.113 0.000 1.019 16 V HN 0.996 nan 8.190 nan 0.000 0.468 17 T N 5.344 119.941 114.554 0.072 0.000 2.937 17 T HA 0.200 4.550 4.350 -0.000 0.000 0.260 17 T C 0.239 174.968 174.700 0.048 0.000 1.051 17 T CA 0.925 63.056 62.100 0.052 0.000 1.141 17 T CB -0.062 68.832 68.868 0.043 0.000 0.879 17 T HN 0.552 nan 8.240 nan 0.000 0.459 18 L N -1.825 119.429 121.223 0.052 0.000 2.466 18 L HA 0.918 5.258 4.340 -0.000 0.000 0.258 18 L C -1.489 175.419 176.870 0.063 0.000 0.973 18 L CA -1.798 53.077 54.840 0.059 0.000 0.826 18 L CB 1.691 43.782 42.059 0.053 0.000 1.372 18 L HN -0.148 nan 8.230 nan 0.000 0.409 19 A N 0.728 123.593 122.820 0.075 0.000 2.605 19 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 19 A C -1.519 176.116 177.584 0.085 0.000 1.216 19 A CA -0.207 51.866 52.037 0.060 0.000 0.742 19 A CB -0.041 18.974 19.000 0.025 0.000 1.170 19 A HN 0.957 nan 8.150 nan 0.000 0.443 20 H N 2.049 121.116 119.070 -0.005 0.000 2.495 20 H HA 0.641 5.197 4.556 -0.000 0.000 0.348 20 H C -0.885 174.436 175.328 -0.010 0.000 1.113 20 H CA -0.626 55.420 56.048 -0.003 0.000 1.195 20 H CB 1.378 31.143 29.762 0.004 0.000 1.521 20 H HN 0.576 nan 8.280 nan 0.000 0.509 21 L N 6.935 127.933 121.223 -0.374 0.000 2.295 21 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 21 L C -1.229 175.529 176.870 -0.187 0.000 1.035 21 L CA -0.566 54.149 54.840 -0.207 0.000 0.806 21 L CB 0.627 42.576 42.059 -0.183 0.000 1.214 21 L HN 0.786 nan 8.230 nan 0.000 0.426 22 I N 5.486 126.041 120.570 -0.025 0.000 2.495 22 I HA 0.319 4.489 4.170 -0.000 0.000 0.277 22 I C 0.194 176.277 176.117 -0.057 0.000 1.045 22 I CA -0.440 60.870 61.300 0.017 0.000 1.135 22 I CB 1.688 39.753 38.000 0.109 0.000 1.241 22 I HN 0.723 nan 8.210 nan 0.000 0.469 23 A N 4.058 126.796 122.820 -0.136 0.000 2.363 23 A HA 0.497 4.817 4.320 -0.000 0.000 0.270 23 A C 0.100 177.472 177.584 -0.353 0.000 1.121 23 A CA -0.025 51.783 52.037 -0.382 0.000 0.800 23 A CB -0.278 18.401 19.000 -0.536 0.000 1.052 23 A HN 0.942 nan 8.150 nan 0.000 0.493 24 H N -0.092 118.990 119.070 0.020 0.000 2.765 24 H HA -0.118 4.438 4.556 -0.000 0.000 0.332 24 H C -2.237 173.105 175.328 0.023 0.000 1.180 24 H CA 0.282 56.340 56.048 0.018 0.000 1.142 24 H CB -1.522 28.249 29.762 0.014 0.000 1.576 24 H HN 0.601 nan 8.280 nan 0.000 0.420 25 P HA 0.070 nan 4.420 nan 0.000 0.220 25 P C 1.066 178.402 177.300 0.060 0.000 1.152 25 P CA 1.635 64.772 63.100 0.062 0.000 0.812 25 P CB 0.597 32.321 31.700 0.040 0.000 0.792 26 G N 0.119 108.955 108.800 0.059 0.000 2.690 26 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 26 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 26 G C 0.477 175.393 174.900 0.026 0.000 1.277 26 G CA -0.059 45.067 45.100 0.043 0.000 0.799 26 G HN 0.210 nan 8.290 nan 0.000 0.613 27 E N -0.140 120.071 120.200 0.018 0.000 2.106 27 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 27 E C 2.015 178.620 176.600 0.007 0.000 0.984 27 E CA 1.582 57.986 56.400 0.007 0.000 0.806 27 E CB -0.006 29.696 29.700 0.004 0.000 0.750 27 E HN 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.253 120.459 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 28 E C 2.251 178.859 176.600 0.014 0.000 0.994 28 E CA 1.169 57.575 56.400 0.010 0.000 0.800 28 E CB -0.182 29.524 29.700 0.010 0.000 0.752 28 E HN 0.262 nan 8.360 nan 0.000 0.447 29 L N 0.944 122.179 121.223 0.020 0.000 2.042 29 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 29 L C 2.325 179.213 176.870 0.029 0.000 1.076 29 L CA 2.268 57.124 54.840 0.027 0.000 0.749 29 L CB -0.820 41.259 42.059 0.033 0.000 0.893 29 L HN 0.261 nan 8.230 nan 0.000 0.432 30 A N -0.767 122.066 122.820 0.021 0.000 1.908 30 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 30 A C 2.462 180.052 177.584 0.011 0.000 1.181 30 A CA 2.134 54.178 52.037 0.012 0.000 0.627 30 A CB -0.629 18.366 19.000 -0.009 0.000 0.818 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 K N -0.569 119.834 120.400 0.006 0.000 2.026 31 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 31 K C 2.049 178.655 176.600 0.010 0.000 1.048 31 K CA 1.461 57.749 56.287 0.002 0.000 0.929 31 K CB -0.086 32.414 32.500 -0.001 0.000 0.713 31 K HN 0.192 nan 8.250 nan 0.000 0.439 32 K N 0.729 121.137 120.400 0.014 0.000 2.032 32 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 32 K C 2.073 178.689 176.600 0.028 0.000 1.048 32 K CA 1.422 57.718 56.287 0.015 0.000 0.927 32 K CB -0.367 32.143 32.500 0.017 0.000 0.712 32 K HN 0.295 nan 8.250 nan 0.000 0.441 33 I N -0.116 120.489 120.570 0.059 0.000 2.546 33 I HA -0.118 4.052 4.170 -0.000 0.000 0.255 33 I C 0.900 177.109 176.117 0.155 0.000 1.163 33 I CA 0.886 62.261 61.300 0.125 0.000 1.457 33 I CB -0.192 37.900 38.000 0.153 0.000 1.092 33 I HN 0.382 nan 8.210 nan 0.000 0.434 34 G N 1.806 110.657 108.800 0.086 0.000 2.203 34 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.231 34 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.231 34 G C -0.016 174.943 174.900 0.098 0.000 1.058 34 G CA 0.144 45.290 45.100 0.077 0.000 0.781 34 G HN 0.360 nan 8.290 nan 0.000 0.496 35 V N -3.747 116.184 119.914 0.027 0.000 3.102 35 V HA 0.970 5.090 4.120 -0.000 0.000 0.312 35 V C -2.211 173.771 176.094 -0.187 0.000 1.135 35 V CA -2.820 59.421 62.300 -0.098 0.000 1.022 35 V CB 1.761 33.535 31.823 -0.082 0.000 1.056 35 V HN 0.078 nan 8.190 nan 0.000 0.436 36 P HA 0.279 nan 4.420 nan 0.000 0.269 36 P C -0.893 176.297 177.300 -0.183 0.000 1.215 36 P CA 0.220 63.147 63.100 -0.289 0.000 0.780 36 P CB 0.333 31.768 31.700 -0.441 0.000 0.898 37 D N 1.007 121.344 120.400 -0.105 0.000 2.354 37 D HA 0.423 5.063 4.640 -0.000 0.000 0.247 37 D C 0.389 176.664 176.300 -0.042 0.000 1.138 37 D CA 0.603 54.570 54.000 -0.055 0.000 0.958 37 D CB 0.256 41.038 40.800 -0.030 0.000 1.144 37 D HN 0.467 nan 8.370 nan 0.000 0.458 38 A N -0.270 122.545 122.820 -0.008 0.000 2.887 38 A HA -0.077 4.243 4.320 -0.000 0.000 0.257 38 A C 0.207 177.798 177.584 0.012 0.000 1.372 38 A CA 1.089 53.134 52.037 0.014 0.000 0.879 38 A CB -2.462 16.544 19.000 0.009 0.000 1.082 38 A HN 1.101 nan 8.150 nan 0.000 0.703 39 V N -4.340 115.574 119.914 -0.000 0.000 2.914 39 V HA 0.989 5.109 4.120 -0.000 0.000 0.314 39 V C 0.485 176.581 176.094 0.004 0.000 1.084 39 V CA -0.611 61.702 62.300 0.023 0.000 0.963 39 V CB 1.422 33.289 31.823 0.075 0.000 1.025 39 V HN 1.958 nan 8.190 nan 0.000 0.432 40 A N 3.662 126.475 122.820 -0.012 0.000 2.327 40 A HA 0.799 5.119 4.320 -0.000 0.000 0.255 40 A C -0.202 177.398 177.584 0.025 0.000 1.099 40 A CA -0.332 51.677 52.037 -0.047 0.000 0.801 40 A CB 0.177 19.127 19.000 -0.084 0.000 1.062 40 A HN 0.990 nan 8.150 nan 0.000 0.496 41 I N -0.388 120.188 120.570 0.010 0.000 2.619 41 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 41 I C 0.308 176.437 176.117 0.020 0.000 1.100 41 I CA -0.449 60.877 61.300 0.042 0.000 1.043 41 I CB 2.475 40.504 38.000 0.049 0.000 1.239 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.686 115.491 108.800 0.008 0.000 2.416 42 G HA2 0.777 4.737 3.960 -0.000 0.000 0.324 42 G HA3 0.777 4.737 3.960 -0.000 0.000 0.324 42 G C -1.083 173.809 174.900 -0.013 0.000 1.194 42 G CA -0.359 44.737 45.100 -0.007 0.000 0.922 42 G HN 0.435 nan 8.290 nan 0.000 0.467 43 I N 2.007 122.592 120.570 0.026 0.000 2.466 43 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 43 I C -0.268 175.868 176.117 0.033 0.000 1.026 43 I CA -0.467 60.847 61.300 0.024 0.000 1.078 43 I CB 2.149 40.187 38.000 0.065 0.000 1.249 43 I HN 0.187 nan 8.210 nan 0.000 0.429 44 M N 5.033 124.638 119.600 0.009 0.000 2.393 44 M HA 0.410 4.890 4.480 -0.000 0.000 0.299 44 M C -0.445 175.877 176.300 0.036 0.000 1.103 44 M CA -0.671 54.642 55.300 0.022 0.000 0.910 44 M CB 2.596 35.197 32.600 0.002 0.000 1.659 44 M HN 0.560 nan 8.290 nan 0.000 0.445 45 T N 2.123 116.706 114.554 0.049 0.000 2.794 45 T HA 0.843 5.193 4.350 -0.000 0.000 0.280 45 T C -0.884 173.858 174.700 0.070 0.000 0.987 45 T CA -0.640 61.496 62.100 0.060 0.000 0.993 45 T CB 0.815 69.717 68.868 0.057 0.000 0.939 45 T HN 0.627 nan 8.240 nan 0.000 0.449 46 L N 2.598 123.869 121.223 0.080 0.000 2.401 46 L HA 0.694 5.034 4.340 -0.000 0.000 0.266 46 L C -0.255 176.682 176.870 0.112 0.000 0.991 46 L CA -0.920 53.988 54.840 0.113 0.000 0.818 46 L CB 2.857 44.978 42.059 0.103 0.000 1.321 46 L HN 0.728 nan 8.230 nan 0.000 0.413 47 T N 1.981 116.615 114.554 0.132 0.000 2.881 47 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 47 T C -2.701 172.036 174.700 0.061 0.000 1.000 47 T CA -1.186 60.959 62.100 0.074 0.000 0.978 47 T CB 2.300 71.183 68.868 0.026 0.000 0.997 47 T HN 0.287 nan 8.240 nan 0.000 0.443 48 P HA 0.217 nan 4.420 nan 0.000 0.277 48 P C 1.161 178.503 177.300 0.069 0.000 1.276 48 P CA -0.292 62.842 63.100 0.056 0.000 0.788 48 P CB 0.480 32.206 31.700 0.044 0.000 1.114 49 G N 0.267 109.096 108.800 0.048 0.000 2.450 49 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 49 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 49 G C 1.140 176.038 174.900 -0.003 0.000 1.130 49 G CA 0.654 45.774 45.100 0.033 0.000 0.760 49 G HN 0.453 nan 8.290 nan 0.000 0.557 50 E N 0.296 120.490 120.200 -0.011 0.000 2.338 50 E HA -0.000 4.350 4.350 -0.000 0.000 0.197 50 E C 2.584 179.184 176.600 -0.001 0.000 1.007 50 E CA 0.888 57.269 56.400 -0.032 0.000 0.849 50 E CB -0.342 29.343 29.700 -0.026 0.000 0.774 50 E HN 0.329 nan 8.360 nan 0.000 0.506 51 T N 0.113 114.694 114.554 0.044 0.000 2.929 51 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 51 T C 1.885 176.580 174.700 -0.009 0.000 1.085 51 T CA 0.972 63.099 62.100 0.046 0.000 1.125 51 T CB -0.195 68.758 68.868 0.142 0.000 0.874 51 T HN 0.300 nan 8.240 nan 0.000 0.494 52 A N 1.540 124.359 122.820 -0.002 0.000 1.972 52 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 52 A C 2.251 179.817 177.584 -0.030 0.000 1.169 52 A CA 1.332 53.362 52.037 -0.012 0.000 0.635 52 A CB -0.630 18.376 19.000 0.011 0.000 0.810 52 A HN 0.518 nan 8.150 nan 0.000 0.446 53 M N -0.743 118.835 119.600 -0.036 0.000 2.200 53 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 53 M C 1.969 178.240 176.300 -0.049 0.000 1.066 53 M CA 1.291 56.566 55.300 -0.041 0.000 1.127 53 M CB -0.486 32.088 32.600 -0.044 0.000 1.379 53 M HN 0.343 nan 8.290 nan 0.000 0.420 54 I N 0.494 121.032 120.570 -0.054 0.000 2.202 54 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 54 I C 2.812 178.876 176.117 -0.088 0.000 1.091 54 I CA 1.233 62.490 61.300 -0.071 0.000 1.368 54 I CB -0.710 37.240 38.000 -0.084 0.000 1.058 54 I HN 0.252 nan 8.210 nan 0.000 0.410 55 A N 1.183 123.946 122.820 -0.095 0.000 1.933 55 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 55 A C 2.450 179.985 177.584 -0.082 0.000 1.175 55 A CA 1.852 53.831 52.037 -0.097 0.000 0.628 55 A CB -1.456 17.491 19.000 -0.088 0.000 0.814 55 A HN 0.468 nan 8.150 nan 0.000 0.444 56 G N 0.013 108.770 108.800 -0.070 0.000 2.476 56 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 56 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 56 G C 1.314 176.168 174.900 -0.078 0.000 1.164 56 G CA 1.571 46.628 45.100 -0.071 0.000 0.768 56 G HN 0.571 nan 8.290 nan 0.000 0.560 57 D N 0.375 120.732 120.400 -0.071 0.000 2.092 57 D HA -0.114 4.526 4.640 -0.000 0.000 0.193 57 D C 2.636 178.892 176.300 -0.074 0.000 0.994 57 D CA 0.966 54.925 54.000 -0.069 0.000 0.828 57 D CB -0.380 40.383 40.800 -0.060 0.000 0.963 57 D HN 0.305 nan 8.370 nan 0.000 0.450 58 L N 0.109 121.286 121.223 -0.077 0.000 1.990 58 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 58 L C 2.713 179.538 176.870 -0.076 0.000 1.072 58 L CA 1.481 56.276 54.840 -0.076 0.000 0.755 58 L CB -0.850 41.158 42.059 -0.085 0.000 0.889 58 L HN 0.109 nan 8.230 nan 0.000 0.432 59 A N 0.115 122.885 122.820 -0.082 0.000 1.908 59 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 59 A C 2.270 179.798 177.584 -0.094 0.000 1.181 59 A CA 1.484 53.470 52.037 -0.085 0.000 0.627 59 A CB -0.777 18.169 19.000 -0.090 0.000 0.818 59 A HN 0.372 nan 8.150 nan 0.000 0.445 60 L N -0.953 120.206 121.223 -0.106 0.000 2.079 60 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 60 L C 2.409 179.219 176.870 -0.099 0.000 1.081 60 L CA 1.790 56.555 54.840 -0.125 0.000 0.752 60 L CB -0.370 41.608 42.059 -0.135 0.000 0.896 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 K N -0.637 119.715 120.400 -0.080 0.000 2.418 61 K HA 0.056 4.376 4.320 -0.000 0.000 0.195 61 K C 1.983 178.550 176.600 -0.056 0.000 1.035 61 K CA 0.694 56.942 56.287 -0.064 0.000 1.003 61 K CB 0.126 32.592 32.500 -0.057 0.000 0.793 61 K HN 0.241 nan 8.250 nan 0.000 0.494 62 A N 1.079 123.864 122.820 -0.059 0.000 1.984 62 A HA 0.346 4.666 4.320 -0.000 0.000 0.214 62 A C 0.887 178.443 177.584 -0.046 0.000 1.173 62 A CA 0.901 52.908 52.037 -0.050 0.000 0.673 62 A CB 0.215 19.183 19.000 -0.053 0.000 0.830 62 A HN 0.239 nan 8.150 nan 0.000 0.453 63 A N -1.134 121.655 122.820 -0.052 0.000 2.557 63 A HA 0.522 4.842 4.320 -0.000 0.000 0.292 63 A C -1.717 175.840 177.584 -0.045 0.000 1.139 63 A CA -0.238 51.774 52.037 -0.043 0.000 0.665 63 A CB 0.126 19.102 19.000 -0.040 0.000 1.285 63 A HN -0.054 nan 8.150 nan 0.000 0.433 64 D N 1.108 121.492 120.400 -0.026 0.000 2.551 64 D HA 0.410 5.050 4.640 -0.000 0.000 0.223 64 D C 0.028 176.331 176.300 0.006 0.000 1.144 64 D CA 0.451 54.448 54.000 -0.005 0.000 1.025 64 D CB -0.457 40.352 40.800 0.014 0.000 1.085 64 D HN 0.752 nan 8.370 nan 0.000 0.506 65 V N -0.284 119.608 119.914 -0.036 0.000 3.158 65 V HA 0.666 4.786 4.120 -0.000 0.000 0.315 65 V C -0.255 175.762 176.094 -0.129 0.000 1.148 65 V CA -0.817 61.435 62.300 -0.080 0.000 1.042 65 V CB 2.256 34.005 31.823 -0.124 0.000 1.101 65 V HN 0.320 nan 8.190 nan 0.000 0.448 66 H N 0.006 118.745 119.070 -0.551 0.000 2.895 66 H HA 0.556 5.112 4.556 -0.000 0.000 0.373 66 H C -1.165 173.833 175.328 -0.549 0.000 1.174 66 H CA -0.723 54.966 56.048 -0.598 0.000 1.144 66 H CB 2.588 31.864 29.762 -0.809 0.000 1.793 66 H HN 0.591 nan 8.280 nan 0.000 0.551 67 I N 2.204 122.680 120.570 -0.157 0.000 2.363 67 I HA 0.010 4.180 4.170 -0.000 0.000 0.292 67 I C 1.519 177.736 176.117 0.166 0.000 1.075 67 I CA 0.163 61.440 61.300 -0.039 0.000 1.333 67 I CB 1.029 39.016 38.000 -0.022 0.000 1.415 67 I HN 0.806 nan 8.210 nan 0.000 0.502 68 G N 7.472 116.405 108.800 0.220 0.000 2.433 68 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 68 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 68 G C 0.299 175.367 174.900 0.280 0.000 1.186 68 G CA 0.742 46.032 45.100 0.315 0.000 0.779 68 G HN 0.657 nan 8.290 nan 0.000 0.543 69 F N -3.070 116.955 119.950 0.125 0.000 2.741 69 F HA 0.712 5.239 4.527 0.000 0.000 0.311 69 F C -1.608 174.233 175.800 0.068 0.000 1.149 69 F CA -1.593 56.460 58.000 0.088 0.000 0.930 69 F CB 1.488 40.535 39.000 0.079 0.000 1.312 69 F HN 0.039 nan 8.300 nan 0.000 0.450 70 L N 2.182 123.605 121.223 0.333 0.000 2.406 70 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 70 L C -1.788 175.236 176.870 0.256 0.000 0.980 70 L CA -0.379 54.577 54.840 0.194 0.000 0.831 70 L CB 1.549 43.659 42.059 0.085 0.000 1.253 70 L HN 0.809 nan 8.230 nan 0.000 0.406 71 D N 4.397 124.950 120.400 0.255 0.000 2.464 71 D HA 0.198 4.838 4.640 -0.000 0.000 0.243 71 D C 0.832 177.202 176.300 0.117 0.000 1.104 71 D CA -0.479 53.671 54.000 0.251 0.000 0.883 71 D CB 1.131 42.118 40.800 0.313 0.000 1.050 71 D HN 0.648 nan 8.370 nan 0.000 0.524 72 R N 2.233 122.687 120.500 -0.077 0.000 2.323 72 R HA 0.066 4.406 4.340 -0.000 0.000 0.198 72 R C 0.278 176.355 176.300 -0.372 0.000 0.988 72 R CA 0.550 56.488 56.100 -0.269 0.000 1.041 72 R CB -0.208 29.846 30.300 -0.410 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.716 120.695 119.950 0.048 0.000 2.390 73 F HA 0.097 4.624 4.527 0.000 0.000 0.281 73 F C 2.682 178.505 175.800 0.038 0.000 1.016 73 F CA 0.754 58.776 58.000 0.037 0.000 1.286 73 F CB -0.351 38.665 39.000 0.026 0.000 1.134 73 F HN 0.083 nan 8.300 nan 0.000 0.597 74 S N -0.336 115.522 115.700 0.262 0.000 2.461 74 S HA 0.253 4.723 4.470 -0.000 0.000 0.228 74 S C 1.794 176.467 174.600 0.121 0.000 1.005 74 S CA 0.664 58.959 58.200 0.159 0.000 0.942 74 S CB -0.278 63.008 63.200 0.143 0.000 0.776 74 S HN 0.709 nan 8.310 nan 0.000 0.514 75 G N 0.782 109.652 108.800 0.116 0.000 2.131 75 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.223 75 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.223 75 G C 0.131 175.088 174.900 0.095 0.000 0.990 75 G CA -0.073 45.079 45.100 0.087 0.000 0.671 75 G HN 1.218 nan 8.290 nan 0.000 0.521 76 A N -0.524 122.379 122.820 0.137 0.000 2.340 76 A HA 0.875 5.195 4.320 -0.000 0.000 0.268 76 A C -0.203 177.445 177.584 0.106 0.000 1.100 76 A CA 0.170 52.298 52.037 0.151 0.000 0.803 76 A CB 1.322 20.484 19.000 0.269 0.000 1.043 76 A HN 1.667 nan 8.150 nan 0.000 0.488 77 L N 2.584 123.804 121.223 -0.005 0.000 2.516 77 L HA 0.612 4.952 4.340 -0.000 0.000 0.267 77 L C -1.441 175.271 176.870 -0.262 0.000 0.957 77 L CA -0.169 54.599 54.840 -0.119 0.000 0.860 77 L CB 2.077 44.096 42.059 -0.068 0.000 1.265 77 L HN 0.403 nan 8.230 nan 0.000 0.403 78 V N 6.322 125.912 119.914 -0.539 0.000 2.409 78 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 78 V C 0.186 176.125 176.094 -0.258 0.000 1.020 78 V CA -0.421 61.588 62.300 -0.486 0.000 0.848 78 V CB 1.482 32.793 31.823 -0.853 0.000 0.990 78 V HN 0.757 nan 8.190 nan 0.000 0.430 79 I N 3.330 123.828 120.570 -0.121 0.000 2.982 79 I HA 0.911 5.081 4.170 -0.000 0.000 0.312 79 I C -0.806 175.338 176.117 0.046 0.000 1.041 79 I CA -0.912 60.340 61.300 -0.080 0.000 1.053 79 I CB 2.247 40.174 38.000 -0.122 0.000 1.248 79 I HN 0.681 nan 8.210 nan 0.000 0.471 80 Y N 0.870 121.160 120.300 -0.017 0.000 2.655 80 Y HA 0.978 5.528 4.550 -0.000 0.000 0.336 80 Y C -0.234 175.667 175.900 0.001 0.000 1.154 80 Y CA -0.404 57.687 58.100 -0.016 0.000 1.055 80 Y CB 1.160 39.611 38.460 -0.015 0.000 1.295 80 Y HN 1.116 nan 8.280 nan 0.000 0.465 81 G N 0.302 109.206 108.800 0.173 0.000 2.339 81 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 81 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 81 G C -1.137 173.790 174.900 0.045 0.000 1.323 81 G CA -0.558 44.586 45.100 0.073 0.000 0.927 81 G HN 1.410 nan 8.290 nan 0.000 0.486 82 S N -0.582 115.127 115.700 0.014 0.000 2.576 82 S HA 0.340 4.810 4.470 -0.000 0.000 0.272 82 S C 1.657 176.243 174.600 -0.023 0.000 1.352 82 S CA 0.322 58.520 58.200 -0.002 0.000 1.021 82 S CB 1.445 64.644 63.200 -0.001 0.000 0.887 82 S HN 1.484 nan 8.310 nan 0.000 0.542 83 V N 3.141 123.030 119.914 -0.042 0.000 2.332 83 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 83 V C 2.710 178.778 176.094 -0.043 0.000 1.055 83 V CA 2.415 64.677 62.300 -0.062 0.000 1.038 83 V CB -1.815 29.961 31.823 -0.079 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.704 108.079 108.800 -0.028 0.000 2.402 84 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 84 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 84 G C 1.771 176.655 174.900 -0.027 0.000 1.162 84 G CA 0.959 46.045 45.100 -0.024 0.000 0.777 84 G HN 0.606 nan 8.290 nan 0.000 0.539 85 A N 0.203 123.008 122.820 -0.024 0.000 1.877 85 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 85 A C 2.592 180.153 177.584 -0.038 0.000 1.186 85 A CA 1.827 53.847 52.037 -0.028 0.000 0.620 85 A CB -0.718 18.270 19.000 -0.021 0.000 0.822 85 A HN 0.248 nan 8.150 nan 0.000 0.443 86 V N 0.095 119.986 119.914 -0.039 0.000 2.407 86 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 86 V C 2.518 178.583 176.094 -0.048 0.000 1.055 86 V CA 2.313 64.586 62.300 -0.045 0.000 1.049 86 V CB -0.670 31.131 31.823 -0.037 0.000 0.662 86 V HN 0.770 nan 8.190 nan 0.000 0.455 87 E N 0.056 120.227 120.200 -0.048 0.000 2.072 87 E HA -0.287 4.063 4.350 -0.000 0.000 0.191 87 E C 2.186 178.760 176.600 -0.043 0.000 0.985 87 E CA 1.535 57.905 56.400 -0.049 0.000 0.801 87 E CB 0.042 29.714 29.700 -0.047 0.000 0.750 87 E HN 0.679 nan 8.360 nan 0.000 0.452 88 E N 0.583 120.760 120.200 -0.039 0.000 2.047 88 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 88 E C 1.804 178.380 176.600 -0.041 0.000 0.987 88 E CA 1.504 57.883 56.400 -0.036 0.000 0.799 88 E CB -0.376 29.305 29.700 -0.032 0.000 0.752 88 E HN 0.292 nan 8.360 nan 0.000 0.449 89 A N 0.976 123.768 122.820 -0.047 0.000 1.892 89 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 89 A C 2.371 179.923 177.584 -0.054 0.000 1.188 89 A CA 1.816 53.820 52.037 -0.055 0.000 0.631 89 A CB -0.993 17.968 19.000 -0.065 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.527 120.667 121.223 -0.050 0.000 1.994 90 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 90 L C 3.038 179.884 176.870 -0.039 0.000 1.071 90 L CA 1.763 56.576 54.840 -0.044 0.000 0.745 90 L CB -0.620 41.414 42.059 -0.041 0.000 0.892 90 L HN 0.596 nan 8.230 nan 0.000 0.431 91 S N -0.740 114.938 115.700 -0.037 0.000 2.365 91 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 91 S C 2.041 176.621 174.600 -0.033 0.000 1.039 91 S CA 1.449 59.630 58.200 -0.031 0.000 1.033 91 S CB -0.186 62.996 63.200 -0.029 0.000 0.887 91 S HN 0.379 nan 8.310 nan 0.000 0.447 92 Q N 0.432 120.209 119.800 -0.038 0.000 2.084 92 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 92 Q C 2.485 178.455 176.000 -0.050 0.000 0.978 92 Q CA 1.982 57.761 55.803 -0.041 0.000 0.844 92 Q CB -1.409 27.303 28.738 -0.043 0.000 0.898 92 Q HN 0.663 nan 8.270 nan 0.000 0.426 93 T N 0.978 115.498 114.554 -0.057 0.000 2.821 93 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 93 T C 2.123 176.776 174.700 -0.078 0.000 1.046 93 T CA 1.166 63.222 62.100 -0.073 0.000 1.139 93 T CB -0.168 68.656 68.868 -0.074 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.409 122.290 119.914 -0.055 0.000 2.261 94 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 94 V C 2.824 178.894 176.094 -0.041 0.000 1.047 94 V CA 2.082 64.357 62.300 -0.043 0.000 1.015 94 V CB -1.055 30.758 31.823 -0.017 0.000 0.642 94 V HN 0.621 nan 8.190 nan 0.000 0.446 95 S N 1.084 116.763 115.700 -0.033 0.000 2.382 95 S HA -0.121 4.348 4.470 -0.000 0.000 0.228 95 S C 2.126 176.703 174.600 -0.038 0.000 1.027 95 S CA 1.358 59.542 58.200 -0.026 0.000 0.991 95 S CB -1.125 62.062 63.200 -0.022 0.000 0.823 95 S HN 0.570 nan 8.310 nan 0.000 0.469 96 G N 1.933 110.700 108.800 -0.057 0.000 2.422 96 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.218 96 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.218 96 G C 1.428 176.269 174.900 -0.099 0.000 1.146 96 G CA 0.900 45.958 45.100 -0.069 0.000 0.769 96 G HN 0.503 nan 8.290 nan 0.000 0.547 97 L N 0.525 121.659 121.223 -0.149 0.000 2.072 97 L HA 0.080 4.420 4.340 -0.000 0.000 0.205 97 L C 3.146 179.947 176.870 -0.115 0.000 1.079 97 L CA 0.945 55.620 54.840 -0.275 0.000 0.752 97 L CB -0.566 41.209 42.059 -0.473 0.000 0.906 97 L HN 0.312 nan 8.230 nan 0.000 0.436 98 G N -0.545 108.245 108.800 -0.016 0.000 2.422 98 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 98 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 98 G C 1.749 176.673 174.900 0.041 0.000 1.140 98 G CA 0.430 45.567 45.100 0.062 0.000 0.775 98 G HN 0.219 nan 8.290 nan 0.000 0.545 99 R N -0.280 120.223 120.500 0.005 0.000 2.051 99 R HA 0.189 4.529 4.340 -0.000 0.000 0.225 99 R C 2.550 178.853 176.300 0.006 0.000 1.155 99 R CA 0.686 56.787 56.100 0.003 0.000 0.945 99 R CB -0.370 29.923 30.300 -0.011 0.000 0.840 99 R HN 0.325 nan 8.270 nan 0.000 0.432 100 L N 0.362 121.578 121.223 -0.013 0.000 2.093 100 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 100 L C 1.642 178.525 176.870 0.022 0.000 1.085 100 L CA 1.116 55.951 54.840 -0.009 0.000 0.755 100 L CB -0.023 42.014 42.059 -0.037 0.000 0.904 100 L HN 0.281 nan 8.230 nan 0.000 0.435 101 L N -1.725 119.529 121.223 0.051 0.000 2.966 101 L HA 0.203 4.543 4.340 -0.000 0.000 0.262 101 L C 0.313 177.331 176.870 0.247 0.000 1.165 101 L CA -0.179 54.757 54.840 0.161 0.000 0.978 101 L CB 0.238 42.423 42.059 0.209 0.000 1.337 101 L HN 0.166 nan 8.230 nan 0.000 0.563 102 N N 0.369 119.171 118.700 0.170 0.000 2.738 102 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 102 N C -0.388 175.236 175.510 0.190 0.000 1.047 102 N CA 0.517 53.649 53.050 0.138 0.000 0.707 102 N CB -1.475 37.058 38.487 0.076 0.000 0.937 102 N HN 0.361 nan 8.380 nan 0.000 0.545 103 Y N -0.095 120.205 120.300 -0.000 0.000 2.357 103 Y HA 0.113 4.663 4.550 -0.000 0.000 0.340 103 Y C 1.550 177.452 175.900 0.003 0.000 1.260 103 Y CA -0.082 58.019 58.100 0.002 0.000 1.425 103 Y CB 0.688 39.149 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.705 119.302 114.554 0.071 0.000 2.814 104 T HA 0.284 4.634 4.350 -0.000 0.000 0.297 104 T C -0.374 174.388 174.700 0.103 0.000 0.956 104 T CA -0.358 61.776 62.100 0.056 0.000 1.123 104 T CB -0.088 68.784 68.868 0.006 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.104 124.375 121.223 0.080 0.000 2.347 105 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 105 L C 0.541 177.442 176.870 0.052 0.000 1.019 105 L CA -0.694 54.191 54.840 0.075 0.000 0.806 105 L CB 1.022 43.115 42.059 0.058 0.000 1.339 105 L HN 0.847 nan 8.230 nan 0.000 0.463 106 C N -3.112 116.215 119.300 0.045 0.000 3.235 106 C HA 0.732 5.192 4.460 -0.000 0.000 0.351 106 C C -0.635 174.373 174.990 0.030 0.000 1.520 106 C CA -0.907 58.134 59.018 0.038 0.000 1.474 106 C CB 1.584 29.350 27.740 0.043 0.000 2.019 106 C HN 0.696 nan 8.230 nan 0.000 0.446 107 E N 0.933 121.150 120.200 0.029 0.000 2.313 107 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 107 E C -0.479 176.136 176.600 0.024 0.000 1.038 107 E CA -0.178 56.235 56.400 0.023 0.000 0.863 107 E CB 1.301 31.015 29.700 0.023 0.000 1.060 107 E HN 0.810 nan 8.360 nan 0.000 0.402 108 M N 1.936 121.541 119.600 0.008 0.000 2.233 108 M HA 0.127 4.607 4.480 -0.000 0.000 0.350 108 M C -0.351 175.939 176.300 -0.017 0.000 1.176 108 M CA 0.224 55.521 55.300 -0.005 0.000 1.150 108 M CB 0.503 33.089 32.600 -0.024 0.000 1.530 108 M HN 0.553 nan 8.290 nan 0.000 0.459 109 T N 2.058 116.585 114.554 -0.045 0.000 2.901 109 T HA 0.774 5.124 4.350 -0.000 0.000 0.293 109 T C -1.389 173.070 174.700 -0.401 0.000 1.084 109 T CA -1.153 60.896 62.100 -0.086 0.000 1.008 109 T CB 1.918 70.871 68.868 0.141 0.000 1.170 109 T HN 0.724 nan 8.240 nan 0.000 0.509 110 K N 0.282 120.440 120.400 -0.403 0.000 2.527 110 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 110 K C -1.605 174.868 176.600 -0.212 0.000 0.937 110 K CA -0.864 55.151 56.287 -0.453 0.000 0.826 110 K CB 2.144 34.520 32.500 -0.207 0.000 1.359 110 K HN 0.545 nan 8.250 nan 0.000 0.434 111 S N 1.872 117.505 115.700 -0.111 0.000 2.519 111 S HA 0.628 5.098 4.470 -0.000 0.000 0.309 111 S C -0.591 174.041 174.600 0.053 0.000 1.100 111 S CA -0.808 57.439 58.200 0.079 0.000 1.059 111 S CB 0.681 64.022 63.200 0.234 0.000 1.008 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 2.316 123.584 121.223 0.074 0.000 2.354 112 L HA 0.770 5.110 4.340 -0.000 0.000 0.264 112 L C -0.162 176.789 176.870 0.135 0.000 1.008 112 L CA -0.873 54.039 54.840 0.121 0.000 0.819 112 L CB 1.382 43.496 42.059 0.092 0.000 1.339 112 L HN 0.556 nan 8.230 nan 0.000 0.420 113 E N 0.000 120.319 120.200 0.199 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.439 56.400 0.065 0.000 0.976 113 E CB 0.000 29.721 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440