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_g 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 1.240 121.443 120.200 0.005 0.000 2.272 4 E HA 0.361 4.711 4.350 -0.002 0.000 0.269 4 E C -1.386 175.219 176.600 0.007 0.000 0.877 4 E CA -0.662 55.741 56.400 0.006 0.000 0.755 4 E CB 2.239 31.943 29.700 0.006 0.000 1.192 4 E HN 0.215 nan 8.360 nan 0.000 0.422 5 R N 2.776 123.281 120.500 0.008 0.000 2.295 5 R HA 0.480 4.819 4.340 -0.002 0.000 0.324 5 R C -0.428 175.878 176.300 0.011 0.000 0.968 5 R CA -0.690 55.416 56.100 0.010 0.000 0.837 5 R CB 0.985 31.290 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.714 125.292 120.570 0.014 0.000 2.509 6 I HA 0.385 4.554 4.170 -0.002 0.000 0.293 6 I C 0.370 176.500 176.117 0.021 0.000 1.020 6 I CA -0.987 60.323 61.300 0.015 0.000 1.088 6 I CB 1.853 39.863 38.000 0.016 0.000 1.267 6 I HN 0.535 nan 8.210 nan 0.000 0.430 7 I N 5.177 125.757 120.570 0.018 0.000 2.428 7 I HA 0.233 4.402 4.170 -0.002 0.000 0.289 7 I C 0.009 176.141 176.117 0.025 0.000 1.019 7 I CA -0.357 60.956 61.300 0.021 0.000 1.351 7 I CB 0.682 38.688 38.000 0.010 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.199 126.026 119.800 0.045 0.000 2.337 8 Q HA 0.304 4.643 4.340 -0.002 0.000 0.264 8 Q C -1.201 174.834 176.000 0.058 0.000 1.007 8 Q CA -0.546 55.293 55.803 0.059 0.000 0.727 8 Q CB 1.964 30.756 28.738 0.091 0.000 1.256 8 Q HN 0.524 nan 8.270 nan 0.000 0.467 9 E N 3.263 123.450 120.200 -0.022 0.000 2.166 9 E HA 0.121 4.470 4.350 -0.002 0.000 0.279 9 E C -0.642 175.899 176.600 -0.098 0.000 1.095 9 E CA -0.170 56.141 56.400 -0.149 0.000 0.888 9 E CB 0.219 29.834 29.700 -0.142 0.000 1.041 9 E HN 0.349 nan 8.360 nan 0.000 0.414 10 F N 1.529 121.479 119.950 -0.001 0.000 2.385 10 F HA 0.552 5.078 4.527 -0.003 0.000 0.336 10 F C -0.052 175.746 175.800 -0.003 0.000 1.100 10 F CA -1.199 56.799 58.000 -0.002 0.000 1.116 10 F CB 0.579 39.579 39.000 0.001 0.000 1.166 10 F HN 0.068 nan 8.300 nan 0.000 0.511 11 V N -0.119 119.907 119.914 0.187 0.000 3.087 11 V HA 0.696 4.816 4.120 -0.002 0.000 0.306 11 V C -2.767 173.388 176.094 0.102 0.000 1.187 11 V CA -2.094 60.273 62.300 0.112 0.000 0.999 11 V CB 1.078 32.914 31.823 0.022 0.000 1.049 11 V HN 0.757 nan 8.190 nan 0.000 0.431 12 P HA 0.517 nan 4.420 nan 0.000 0.271 12 P C 0.345 177.640 177.300 -0.009 0.000 1.216 12 P CA 0.457 63.580 63.100 0.038 0.000 0.776 12 P CB 0.725 32.444 31.700 0.033 0.000 0.881 13 G N 1.566 110.349 108.800 -0.029 0.000 2.580 13 G HA2 0.375 4.334 3.960 -0.002 0.000 0.278 13 G HA3 0.375 4.334 3.960 -0.002 0.000 0.278 13 G C -0.816 173.984 174.900 -0.167 0.000 1.212 13 G CA -0.719 44.333 45.100 -0.080 0.000 0.939 13 G HN 0.411 nan 8.290 nan 0.000 0.513 14 K N 0.633 120.854 120.400 -0.299 0.000 2.389 14 K HA 0.327 4.646 4.320 -0.002 0.000 0.261 14 K C -0.639 175.595 176.600 -0.610 0.000 1.014 14 K CA -0.218 55.647 56.287 -0.703 0.000 0.920 14 K CB 1.511 33.415 32.500 -0.993 0.000 1.149 14 K HN 0.604 nan 8.250 nan 0.000 0.444 15 Q N 1.954 121.573 119.800 -0.302 0.000 2.352 15 Q HA 0.230 4.569 4.340 -0.002 0.000 0.270 15 Q C -1.658 174.461 176.000 0.197 0.000 1.006 15 Q CA -0.700 55.108 55.803 0.009 0.000 0.880 15 Q CB 2.032 30.761 28.738 -0.016 0.000 1.392 15 Q HN 0.302 nan 8.270 nan 0.000 0.401 16 V N 3.963 124.010 119.914 0.222 0.000 2.334 16 V HA 0.202 4.321 4.120 -0.002 0.000 0.267 16 V C 0.649 176.797 176.094 0.089 0.000 1.040 16 V CA -0.011 62.377 62.300 0.148 0.000 0.866 16 V CB 0.836 32.727 31.823 0.114 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.372 119.969 114.554 0.072 0.000 2.937 17 T HA 0.203 4.552 4.350 -0.002 0.000 0.260 17 T C 0.227 174.956 174.700 0.048 0.000 1.051 17 T CA 0.926 63.057 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 0.550 nan 8.240 nan 0.000 0.459 18 L N -1.869 119.386 121.223 0.053 0.000 2.506 18 L HA 0.916 5.255 4.340 -0.002 0.000 0.257 18 L C -1.504 175.404 176.870 0.064 0.000 0.964 18 L CA -1.806 53.069 54.840 0.058 0.000 0.836 18 L CB 1.672 43.762 42.059 0.052 0.000 1.384 18 L HN -0.151 nan 8.230 nan 0.000 0.410 19 A N 0.679 123.544 122.820 0.075 0.000 2.651 19 A HA 0.689 5.008 4.320 -0.002 0.000 0.290 19 A C -1.531 176.106 177.584 0.088 0.000 1.185 19 A CA -0.204 51.870 52.037 0.061 0.000 0.746 19 A CB -0.028 18.988 19.000 0.027 0.000 1.213 19 A HN 0.961 nan 8.150 nan 0.000 0.429 20 H N 2.045 121.113 119.070 -0.005 0.000 2.538 20 H HA 0.644 5.199 4.556 -0.002 0.000 0.353 20 H C -0.909 174.413 175.328 -0.010 0.000 1.109 20 H CA -0.634 55.413 56.048 -0.003 0.000 1.192 20 H CB 1.389 31.154 29.762 0.004 0.000 1.555 20 H HN 0.576 nan 8.280 nan 0.000 0.518 21 L N 6.924 127.919 121.223 -0.381 0.000 2.295 21 L HA 0.473 4.812 4.340 -0.002 0.000 0.285 21 L C -1.226 175.521 176.870 -0.205 0.000 1.035 21 L CA -0.566 54.144 54.840 -0.217 0.000 0.806 21 L CB 0.628 42.574 42.059 -0.188 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.503 126.051 120.570 -0.036 0.000 2.495 22 I HA 0.313 4.482 4.170 -0.002 0.000 0.277 22 I C 0.201 176.281 176.117 -0.061 0.000 1.045 22 I CA -0.429 60.878 61.300 0.012 0.000 1.135 22 I CB 1.677 39.741 38.000 0.107 0.000 1.241 22 I HN 0.727 nan 8.210 nan 0.000 0.469 23 A N 4.052 126.787 122.820 -0.142 0.000 2.363 23 A HA 0.492 4.811 4.320 -0.002 0.000 0.270 23 A C 0.100 177.471 177.584 -0.356 0.000 1.121 23 A CA 0.002 51.808 52.037 -0.385 0.000 0.800 23 A CB -0.279 18.392 19.000 -0.549 0.000 1.052 23 A HN 0.939 nan 8.150 nan 0.000 0.493 24 H N -0.128 118.954 119.070 0.020 0.000 2.882 24 H HA -0.116 4.439 4.556 -0.001 0.000 0.340 24 H C -2.259 173.082 175.328 0.023 0.000 1.195 24 H CA 0.282 56.341 56.048 0.018 0.000 1.152 24 H CB -1.527 28.244 29.762 0.014 0.000 1.590 24 H HN 0.600 nan 8.280 nan 0.000 0.421 25 P HA 0.081 nan 4.420 nan 0.000 0.221 25 P C 1.055 178.390 177.300 0.059 0.000 1.155 25 P CA 1.600 64.737 63.100 0.062 0.000 0.812 25 P CB 0.620 32.344 31.700 0.041 0.000 0.801 26 G N 0.205 109.041 108.800 0.059 0.000 2.690 26 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.686 26 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.686 26 G C 0.495 175.411 174.900 0.026 0.000 1.277 26 G CA -0.061 45.065 45.100 0.043 0.000 0.799 26 G HN 0.210 nan 8.290 nan 0.000 0.613 27 E N -0.127 120.084 120.200 0.018 0.000 2.106 27 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 27 E C 2.014 178.619 176.600 0.007 0.000 0.984 27 E CA 1.624 58.028 56.400 0.007 0.000 0.806 27 E CB -0.010 29.692 29.700 0.003 0.000 0.750 27 E HN 0.678 nan 8.360 nan 0.000 0.458 28 E N 0.228 120.435 120.200 0.011 0.000 2.031 28 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 28 E C 2.250 178.858 176.600 0.014 0.000 0.994 28 E CA 1.173 57.579 56.400 0.010 0.000 0.800 28 E CB -0.188 29.519 29.700 0.011 0.000 0.752 28 E HN 0.263 nan 8.360 nan 0.000 0.447 29 L N 0.986 122.221 121.223 0.020 0.000 2.042 29 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 29 L C 2.334 179.222 176.870 0.029 0.000 1.076 29 L CA 2.303 57.159 54.840 0.027 0.000 0.749 29 L CB -0.867 41.212 42.059 0.033 0.000 0.893 29 L HN 0.262 nan 8.230 nan 0.000 0.432 30 A N -0.775 122.058 122.820 0.021 0.000 1.908 30 A HA -0.298 4.021 4.320 -0.002 0.000 0.218 30 A C 2.465 180.056 177.584 0.011 0.000 1.181 30 A CA 2.164 54.208 52.037 0.012 0.000 0.627 30 A CB -0.636 18.358 19.000 -0.009 0.000 0.818 30 A HN 0.500 nan 8.150 nan 0.000 0.445 31 K N -0.571 119.832 120.400 0.006 0.000 2.026 31 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 31 K C 2.053 178.659 176.600 0.010 0.000 1.048 31 K CA 1.449 57.737 56.287 0.002 0.000 0.929 31 K CB -0.084 32.416 32.500 -0.001 0.000 0.713 31 K HN 0.201 nan 8.250 nan 0.000 0.439 32 K N 0.722 121.130 120.400 0.014 0.000 2.032 32 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 32 K C 2.082 178.698 176.600 0.027 0.000 1.048 32 K CA 1.431 57.726 56.287 0.014 0.000 0.927 32 K CB -0.375 32.136 32.500 0.017 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.080 120.525 120.570 0.058 0.000 2.546 33 I HA -0.122 4.047 4.170 -0.002 0.000 0.255 33 I C 0.908 177.115 176.117 0.150 0.000 1.163 33 I CA 0.906 62.280 61.300 0.123 0.000 1.457 33 I CB -0.204 37.887 38.000 0.152 0.000 1.092 33 I HN 0.389 nan 8.210 nan 0.000 0.434 34 G N 1.772 110.623 108.800 0.084 0.000 2.203 34 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.231 34 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.231 34 G C -0.011 174.946 174.900 0.095 0.000 1.058 34 G CA 0.144 45.289 45.100 0.076 0.000 0.781 34 G HN 0.357 nan 8.290 nan 0.000 0.496 35 V N -3.746 116.184 119.914 0.025 0.000 3.074 35 V HA 0.971 5.090 4.120 -0.002 0.000 0.314 35 V C -2.192 173.789 176.094 -0.189 0.000 1.117 35 V CA -2.832 59.407 62.300 -0.102 0.000 1.014 35 V CB 1.721 33.492 31.823 -0.087 0.000 1.057 35 V HN 0.078 nan 8.190 nan 0.000 0.438 36 P HA 0.276 nan 4.420 nan 0.000 0.269 36 P C -0.876 176.314 177.300 -0.183 0.000 1.215 36 P CA 0.227 63.151 63.100 -0.292 0.000 0.780 36 P CB 0.326 31.760 31.700 -0.443 0.000 0.898 37 D N 1.135 121.473 120.400 -0.104 0.000 2.383 37 D HA 0.417 5.056 4.640 -0.002 0.000 0.248 37 D C 0.395 176.670 176.300 -0.041 0.000 1.170 37 D CA 0.611 54.579 54.000 -0.055 0.000 0.977 37 D CB 0.246 41.028 40.800 -0.030 0.000 1.120 37 D HN 0.468 nan 8.370 nan 0.000 0.481 38 A N -0.339 122.477 122.820 -0.007 0.000 2.887 38 A HA -0.074 4.245 4.320 -0.002 0.000 0.257 38 A C 0.209 177.801 177.584 0.014 0.000 1.372 38 A CA 1.096 53.142 52.037 0.015 0.000 0.879 38 A CB -2.460 16.546 19.000 0.010 0.000 1.082 38 A HN 1.099 nan 8.150 nan 0.000 0.703 39 V N -4.425 115.490 119.914 0.002 0.000 2.962 39 V HA 0.993 5.112 4.120 -0.002 0.000 0.313 39 V C 0.467 176.564 176.094 0.006 0.000 1.099 39 V CA -0.618 61.697 62.300 0.025 0.000 0.971 39 V CB 1.452 33.321 31.823 0.078 0.000 1.028 39 V HN 1.952 nan 8.190 nan 0.000 0.430 40 A N 3.477 126.293 122.820 -0.008 0.000 2.346 40 A HA 0.820 5.139 4.320 -0.002 0.000 0.252 40 A C -0.232 177.369 177.584 0.027 0.000 1.089 40 A CA -0.401 51.609 52.037 -0.044 0.000 0.797 40 A CB 0.232 19.184 19.000 -0.081 0.000 1.047 40 A HN 0.987 nan 8.150 nan 0.000 0.494 41 I N -0.259 120.317 120.570 0.010 0.000 2.656 41 I HA 0.485 4.654 4.170 -0.002 0.000 0.292 41 I C 0.295 176.424 176.117 0.019 0.000 1.144 41 I CA -0.435 60.890 61.300 0.042 0.000 1.038 41 I CB 2.438 40.468 38.000 0.050 0.000 1.244 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.856 115.661 108.800 0.008 0.000 2.416 42 G HA2 0.770 4.729 3.960 -0.002 0.000 0.324 42 G HA3 0.770 4.729 3.960 -0.002 0.000 0.324 42 G C -1.041 173.852 174.900 -0.011 0.000 1.194 42 G CA -0.355 44.740 45.100 -0.008 0.000 0.922 42 G HN 0.437 nan 8.290 nan 0.000 0.467 43 I N 2.043 122.630 120.570 0.029 0.000 2.466 43 I HA 0.432 4.601 4.170 -0.002 0.000 0.289 43 I C -0.244 175.894 176.117 0.035 0.000 1.026 43 I CA -0.474 60.842 61.300 0.026 0.000 1.078 43 I CB 2.156 40.196 38.000 0.067 0.000 1.249 43 I HN 0.186 nan 8.210 nan 0.000 0.429 44 M N 4.982 124.589 119.600 0.011 0.000 2.393 44 M HA 0.408 4.887 4.480 -0.002 0.000 0.299 44 M C -0.446 175.877 176.300 0.038 0.000 1.103 44 M CA -0.676 54.639 55.300 0.024 0.000 0.910 44 M CB 2.614 35.216 32.600 0.003 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.062 116.646 114.554 0.050 0.000 2.794 45 T HA 0.845 5.194 4.350 -0.002 0.000 0.280 45 T C -0.884 173.858 174.700 0.070 0.000 0.987 45 T CA -0.639 61.498 62.100 0.061 0.000 0.993 45 T CB 0.809 69.711 68.868 0.057 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.552 123.823 121.223 0.081 0.000 2.409 46 L HA 0.699 5.038 4.340 -0.002 0.000 0.262 46 L C -0.283 176.655 176.870 0.113 0.000 0.992 46 L CA -0.929 53.979 54.840 0.113 0.000 0.817 46 L CB 2.873 44.994 42.059 0.103 0.000 1.350 46 L HN 0.729 nan 8.230 nan 0.000 0.411 47 T N 1.890 116.525 114.554 0.134 0.000 2.879 47 T HA 0.476 4.825 4.350 -0.002 0.000 0.290 47 T C -2.709 172.031 174.700 0.065 0.000 0.993 47 T CA -1.176 60.970 62.100 0.077 0.000 0.975 47 T CB 2.304 71.189 68.868 0.029 0.000 0.981 47 T HN 0.284 nan 8.240 nan 0.000 0.439 48 P HA 0.221 nan 4.420 nan 0.000 0.277 48 P C 1.166 178.508 177.300 0.071 0.000 1.276 48 P CA -0.296 62.839 63.100 0.058 0.000 0.788 48 P CB 0.477 32.204 31.700 0.046 0.000 1.114 49 G N 0.233 109.063 108.800 0.050 0.000 2.450 49 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.220 49 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.220 49 G C 1.136 176.035 174.900 -0.001 0.000 1.130 49 G CA 0.653 45.774 45.100 0.035 0.000 0.760 49 G HN 0.453 nan 8.290 nan 0.000 0.557 50 E N 0.297 120.492 120.200 -0.009 0.000 2.409 50 E HA 0.001 4.350 4.350 -0.002 0.000 0.198 50 E C 2.579 179.178 176.600 -0.001 0.000 1.024 50 E CA 0.884 57.265 56.400 -0.031 0.000 0.861 50 E CB -0.333 29.353 29.700 -0.024 0.000 0.788 50 E HN 0.329 nan 8.360 nan 0.000 0.521 51 T N 0.122 114.702 114.554 0.044 0.000 2.929 51 T HA -0.145 4.204 4.350 -0.002 0.000 0.271 51 T C 1.899 176.594 174.700 -0.009 0.000 1.085 51 T CA 0.967 63.094 62.100 0.044 0.000 1.125 51 T CB -0.202 68.750 68.868 0.140 0.000 0.874 51 T HN 0.303 nan 8.240 nan 0.000 0.494 52 A N 1.603 124.421 122.820 -0.002 0.000 1.978 52 A HA -0.082 4.237 4.320 -0.002 0.000 0.220 52 A C 2.261 179.826 177.584 -0.031 0.000 1.170 52 A CA 1.431 53.461 52.037 -0.012 0.000 0.636 52 A CB -0.649 18.357 19.000 0.010 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.448 53 M N -0.731 118.847 119.600 -0.037 0.000 2.156 53 M HA -0.007 4.472 4.480 -0.002 0.000 0.264 53 M C 1.997 178.268 176.300 -0.049 0.000 1.067 53 M CA 1.343 56.618 55.300 -0.042 0.000 1.131 53 M CB -0.507 32.067 32.600 -0.044 0.000 1.368 53 M HN 0.349 nan 8.290 nan 0.000 0.416 54 I N 0.490 121.028 120.570 -0.054 0.000 2.179 54 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 54 I C 2.805 178.869 176.117 -0.089 0.000 1.088 54 I CA 1.260 62.517 61.300 -0.071 0.000 1.357 54 I CB -0.720 37.229 38.000 -0.085 0.000 1.051 54 I HN 0.256 nan 8.210 nan 0.000 0.409 55 A N 1.154 123.916 122.820 -0.095 0.000 1.933 55 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 55 A C 2.446 179.980 177.584 -0.082 0.000 1.175 55 A CA 1.820 53.799 52.037 -0.098 0.000 0.628 55 A CB -1.422 17.525 19.000 -0.089 0.000 0.814 55 A HN 0.470 nan 8.150 nan 0.000 0.444 56 G N -0.012 108.746 108.800 -0.071 0.000 2.446 56 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.217 56 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.217 56 G C 1.314 176.167 174.900 -0.078 0.000 1.168 56 G CA 1.527 46.584 45.100 -0.072 0.000 0.771 56 G HN 0.569 nan 8.290 nan 0.000 0.551 57 D N 0.384 120.741 120.400 -0.071 0.000 2.092 57 D HA -0.105 4.534 4.640 -0.002 0.000 0.193 57 D C 2.631 178.886 176.300 -0.074 0.000 0.994 57 D CA 0.895 54.853 54.000 -0.070 0.000 0.828 57 D CB -0.363 40.401 40.800 -0.061 0.000 0.963 57 D HN 0.303 nan 8.370 nan 0.000 0.450 58 L N 0.142 121.319 121.223 -0.077 0.000 1.989 58 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 58 L C 2.719 179.543 176.870 -0.076 0.000 1.071 58 L CA 1.458 56.252 54.840 -0.076 0.000 0.749 58 L CB -0.857 41.151 42.059 -0.085 0.000 0.890 58 L HN 0.101 nan 8.230 nan 0.000 0.431 59 A N 0.128 122.898 122.820 -0.082 0.000 1.908 59 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 59 A C 2.273 179.800 177.584 -0.094 0.000 1.181 59 A CA 1.538 53.525 52.037 -0.085 0.000 0.627 59 A CB -0.787 18.159 19.000 -0.091 0.000 0.818 59 A HN 0.376 nan 8.150 nan 0.000 0.445 60 L N -0.999 120.160 121.223 -0.106 0.000 2.079 60 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 60 L C 2.406 179.216 176.870 -0.100 0.000 1.081 60 L CA 1.731 56.496 54.840 -0.125 0.000 0.752 60 L CB -0.360 41.618 42.059 -0.135 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.588 119.764 120.400 -0.081 0.000 2.418 61 K HA 0.050 4.369 4.320 -0.002 0.000 0.195 61 K C 1.988 178.554 176.600 -0.056 0.000 1.035 61 K CA 0.697 56.945 56.287 -0.065 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 1.109 123.893 122.820 -0.060 0.000 1.984 62 A HA 0.332 4.651 4.320 -0.002 0.000 0.214 62 A C 0.916 178.472 177.584 -0.046 0.000 1.173 62 A CA 0.941 52.948 52.037 -0.051 0.000 0.673 62 A CB 0.198 19.166 19.000 -0.053 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.141 121.648 122.820 -0.052 0.000 2.557 63 A HA 0.526 4.845 4.320 -0.002 0.000 0.292 63 A C -1.710 175.847 177.584 -0.046 0.000 1.139 63 A CA -0.222 51.789 52.037 -0.043 0.000 0.665 63 A CB 0.136 19.112 19.000 -0.041 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.084 121.468 120.400 -0.028 0.000 2.558 64 D HA 0.413 5.053 4.640 -0.002 0.000 0.221 64 D C 0.006 176.309 176.300 0.005 0.000 1.143 64 D CA 0.415 54.411 54.000 -0.007 0.000 1.010 64 D CB -0.433 40.375 40.800 0.014 0.000 1.068 64 D HN 0.734 nan 8.370 nan 0.000 0.511 65 V N -0.295 119.595 119.914 -0.040 0.000 3.158 65 V HA 0.664 4.783 4.120 -0.002 0.000 0.315 65 V C -0.240 175.772 176.094 -0.137 0.000 1.148 65 V CA -0.814 61.437 62.300 -0.082 0.000 1.042 65 V CB 2.241 33.989 31.823 -0.125 0.000 1.101 65 V HN 0.317 nan 8.190 nan 0.000 0.448 66 H N 0.059 118.798 119.070 -0.551 0.000 2.895 66 H HA 0.555 5.110 4.556 -0.001 0.000 0.373 66 H C -1.144 173.854 175.328 -0.551 0.000 1.174 66 H CA -0.717 54.969 56.048 -0.602 0.000 1.144 66 H CB 2.581 31.848 29.762 -0.825 0.000 1.793 66 H HN 0.591 nan 8.280 nan 0.000 0.551 67 I N 2.228 122.701 120.570 -0.160 0.000 2.363 67 I HA 0.009 4.178 4.170 -0.002 0.000 0.292 67 I C 1.514 177.728 176.117 0.161 0.000 1.075 67 I CA 0.161 61.436 61.300 -0.042 0.000 1.333 67 I CB 1.024 39.010 38.000 -0.025 0.000 1.415 67 I HN 0.803 nan 8.210 nan 0.000 0.502 68 G N 7.492 116.417 108.800 0.209 0.000 2.414 68 G HA2 -0.078 3.881 3.960 -0.002 0.000 0.215 68 G HA3 -0.078 3.881 3.960 -0.002 0.000 0.215 68 G C 0.292 175.352 174.900 0.267 0.000 1.188 68 G CA 0.726 46.008 45.100 0.303 0.000 0.783 68 G HN 0.656 nan 8.290 nan 0.000 0.537 69 F N -2.997 117.027 119.950 0.124 0.000 2.719 69 F HA 0.713 5.239 4.527 -0.002 0.000 0.309 69 F C -1.578 174.262 175.800 0.067 0.000 1.138 69 F CA -1.586 56.466 58.000 0.087 0.000 0.943 69 F CB 1.501 40.548 39.000 0.078 0.000 1.304 69 F HN 0.045 nan 8.300 nan 0.000 0.445 70 L N 2.205 123.624 121.223 0.325 0.000 2.406 70 L HA 0.503 4.843 4.340 -0.002 0.000 0.272 70 L C -1.760 175.260 176.870 0.251 0.000 0.980 70 L CA -0.380 54.573 54.840 0.189 0.000 0.831 70 L CB 1.543 43.651 42.059 0.081 0.000 1.253 70 L HN 0.809 nan 8.230 nan 0.000 0.406 71 D N 4.353 124.902 120.400 0.248 0.000 2.464 71 D HA 0.197 4.836 4.640 -0.002 0.000 0.243 71 D C 0.841 177.206 176.300 0.108 0.000 1.104 71 D CA -0.480 53.666 54.000 0.243 0.000 0.883 71 D CB 1.132 42.117 40.800 0.307 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.196 122.645 120.500 -0.086 0.000 2.323 72 R HA 0.060 4.399 4.340 -0.002 0.000 0.198 72 R C 0.328 176.411 176.300 -0.362 0.000 0.988 72 R CA 0.590 56.529 56.100 -0.268 0.000 1.041 72 R CB -0.207 29.851 30.300 -0.403 0.000 0.926 72 R HN 0.217 nan 8.270 nan 0.000 0.476 73 F N 0.825 120.804 119.950 0.048 0.000 2.298 73 F HA 0.088 4.614 4.527 -0.002 0.000 0.282 73 F C 2.711 178.534 175.800 0.038 0.000 1.045 73 F CA 0.795 58.817 58.000 0.037 0.000 1.280 73 F CB -0.386 38.630 39.000 0.025 0.000 1.114 73 F HN 0.083 nan 8.300 nan 0.000 0.546 74 S N -0.333 115.522 115.700 0.258 0.000 2.461 74 S HA 0.249 4.718 4.470 -0.002 0.000 0.228 74 S C 1.796 176.468 174.600 0.120 0.000 1.005 74 S CA 0.666 58.960 58.200 0.157 0.000 0.942 74 S CB -0.281 63.004 63.200 0.141 0.000 0.776 74 S HN 0.714 nan 8.310 nan 0.000 0.514 75 G N 0.788 109.657 108.800 0.115 0.000 2.131 75 G HA2 -0.003 3.956 3.960 -0.002 0.000 0.223 75 G HA3 -0.003 3.956 3.960 -0.002 0.000 0.223 75 G C 0.138 175.095 174.900 0.095 0.000 0.990 75 G CA -0.075 45.076 45.100 0.086 0.000 0.671 75 G HN 1.219 nan 8.290 nan 0.000 0.521 76 A N -0.500 122.402 122.820 0.137 0.000 2.340 76 A HA 0.858 5.177 4.320 -0.002 0.000 0.268 76 A C -0.171 177.478 177.584 0.109 0.000 1.100 76 A CA 0.279 52.408 52.037 0.154 0.000 0.803 76 A CB 1.263 20.428 19.000 0.275 0.000 1.043 76 A HN 1.684 nan 8.150 nan 0.000 0.488 77 L N 2.634 123.857 121.223 -0.001 0.000 2.516 77 L HA 0.619 4.958 4.340 -0.002 0.000 0.267 77 L C -1.432 175.282 176.870 -0.259 0.000 0.957 77 L CA -0.177 54.592 54.840 -0.118 0.000 0.860 77 L CB 2.095 44.113 42.059 -0.068 0.000 1.265 77 L HN 0.408 nan 8.230 nan 0.000 0.403 78 V N 6.291 125.883 119.914 -0.537 0.000 2.409 78 V HA 0.566 4.685 4.120 -0.002 0.000 0.291 78 V C 0.157 176.096 176.094 -0.257 0.000 1.020 78 V CA -0.417 61.598 62.300 -0.476 0.000 0.848 78 V CB 1.531 32.860 31.823 -0.823 0.000 0.990 78 V HN 0.763 nan 8.190 nan 0.000 0.430 79 I N 3.313 123.811 120.570 -0.120 0.000 2.982 79 I HA 0.912 5.081 4.170 -0.002 0.000 0.312 79 I C -0.846 175.298 176.117 0.045 0.000 1.041 79 I CA -0.919 60.333 61.300 -0.080 0.000 1.053 79 I CB 2.279 40.206 38.000 -0.122 0.000 1.248 79 I HN 0.684 nan 8.210 nan 0.000 0.471 80 Y N 0.883 121.173 120.300 -0.017 0.000 2.655 80 Y HA 0.979 5.528 4.550 -0.002 0.000 0.336 80 Y C -0.228 175.673 175.900 0.002 0.000 1.154 80 Y CA -0.385 57.706 58.100 -0.016 0.000 1.055 80 Y CB 1.162 39.613 38.460 -0.015 0.000 1.295 80 Y HN 1.117 nan 8.280 nan 0.000 0.465 81 G N 0.324 109.224 108.800 0.166 0.000 2.332 81 G HA2 0.387 4.346 3.960 -0.002 0.000 0.265 81 G HA3 0.387 4.346 3.960 -0.002 0.000 0.265 81 G C -1.134 173.792 174.900 0.044 0.000 1.329 81 G CA -0.546 44.596 45.100 0.071 0.000 0.949 81 G HN 1.407 nan 8.290 nan 0.000 0.476 82 S N -0.579 115.129 115.700 0.014 0.000 2.576 82 S HA 0.352 4.821 4.470 -0.002 0.000 0.272 82 S C 1.636 176.223 174.600 -0.023 0.000 1.352 82 S CA 0.327 58.526 58.200 -0.002 0.000 1.021 82 S CB 1.454 64.653 63.200 -0.002 0.000 0.887 82 S HN 1.464 nan 8.310 nan 0.000 0.542 83 V N 3.069 122.958 119.914 -0.042 0.000 2.392 83 V HA -0.109 4.010 4.120 -0.002 0.000 0.249 83 V C 2.704 178.771 176.094 -0.044 0.000 1.059 83 V CA 2.394 64.656 62.300 -0.063 0.000 1.051 83 V CB -1.795 29.980 31.823 -0.079 0.000 0.658 83 V HN 1.064 nan 8.190 nan 0.000 0.455 84 G N -0.684 108.098 108.800 -0.029 0.000 2.402 84 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.216 84 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.216 84 G C 1.769 176.653 174.900 -0.027 0.000 1.162 84 G CA 0.947 46.032 45.100 -0.025 0.000 0.777 84 G HN 0.601 nan 8.290 nan 0.000 0.539 85 A N 0.204 123.009 122.820 -0.025 0.000 1.877 85 A HA 0.080 4.399 4.320 -0.002 0.000 0.216 85 A C 2.595 180.156 177.584 -0.038 0.000 1.186 85 A CA 1.812 53.832 52.037 -0.028 0.000 0.620 85 A CB -0.710 18.277 19.000 -0.022 0.000 0.822 85 A HN 0.242 nan 8.150 nan 0.000 0.443 86 V N 0.084 119.974 119.914 -0.039 0.000 2.343 86 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 86 V C 2.529 178.594 176.094 -0.049 0.000 1.051 86 V CA 2.333 64.606 62.300 -0.045 0.000 1.036 86 V CB -0.682 31.119 31.823 -0.038 0.000 0.654 86 V HN 0.771 nan 8.190 nan 0.000 0.451 87 E N 0.056 120.227 120.200 -0.049 0.000 2.077 87 E HA -0.299 4.050 4.350 -0.002 0.000 0.193 87 E C 2.191 178.765 176.600 -0.043 0.000 0.989 87 E CA 1.647 58.017 56.400 -0.050 0.000 0.800 87 E CB 0.008 29.679 29.700 -0.048 0.000 0.746 87 E HN 0.675 nan 8.360 nan 0.000 0.452 88 E N 0.574 120.750 120.200 -0.039 0.000 2.047 88 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 88 E C 1.810 178.385 176.600 -0.041 0.000 0.987 88 E CA 1.555 57.933 56.400 -0.036 0.000 0.799 88 E CB -0.407 29.274 29.700 -0.032 0.000 0.752 88 E HN 0.301 nan 8.360 nan 0.000 0.449 89 A N 0.954 123.746 122.820 -0.047 0.000 1.892 89 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 89 A C 2.376 179.927 177.584 -0.054 0.000 1.188 89 A CA 1.859 53.862 52.037 -0.055 0.000 0.631 89 A CB -1.005 17.956 19.000 -0.065 0.000 0.822 89 A HN 0.373 nan 8.150 nan 0.000 0.447 90 L N -0.550 120.643 121.223 -0.050 0.000 1.976 90 L HA -0.206 4.133 4.340 -0.002 0.000 0.209 90 L C 3.030 179.877 176.870 -0.039 0.000 1.071 90 L CA 1.763 56.577 54.840 -0.044 0.000 0.746 90 L CB -0.657 41.377 42.059 -0.041 0.000 0.890 90 L HN 0.597 nan 8.230 nan 0.000 0.432 91 S N -0.705 114.973 115.700 -0.037 0.000 2.365 91 S HA -0.268 4.201 4.470 -0.002 0.000 0.225 91 S C 2.048 176.628 174.600 -0.033 0.000 1.039 91 S CA 1.503 59.685 58.200 -0.031 0.000 1.033 91 S CB -0.199 62.984 63.200 -0.029 0.000 0.887 91 S HN 0.380 nan 8.310 nan 0.000 0.447 92 Q N 0.416 120.193 119.800 -0.038 0.000 2.084 92 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 92 Q C 2.495 178.465 176.000 -0.050 0.000 0.978 92 Q CA 1.997 57.775 55.803 -0.041 0.000 0.844 92 Q CB -1.418 27.294 28.738 -0.043 0.000 0.898 92 Q HN 0.671 nan 8.270 nan 0.000 0.426 93 T N 0.975 115.495 114.554 -0.057 0.000 2.821 93 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 93 T C 2.125 176.778 174.700 -0.077 0.000 1.046 93 T CA 1.187 63.244 62.100 -0.072 0.000 1.139 93 T CB -0.180 68.644 68.868 -0.073 0.000 0.871 93 T HN 0.027 nan 8.240 nan 0.000 0.454 94 V N 2.430 122.312 119.914 -0.054 0.000 2.261 94 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 94 V C 2.828 178.898 176.094 -0.040 0.000 1.047 94 V CA 2.094 64.369 62.300 -0.042 0.000 1.015 94 V CB -1.080 30.733 31.823 -0.016 0.000 0.642 94 V HN 0.623 nan 8.190 nan 0.000 0.446 95 S N 1.094 116.775 115.700 -0.033 0.000 2.382 95 S HA -0.124 4.345 4.470 -0.002 0.000 0.228 95 S C 2.118 176.696 174.600 -0.037 0.000 1.027 95 S CA 1.372 59.557 58.200 -0.025 0.000 0.991 95 S CB -1.122 62.065 63.200 -0.021 0.000 0.823 95 S HN 0.575 nan 8.310 nan 0.000 0.469 96 G N 1.874 110.641 108.800 -0.056 0.000 2.422 96 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.218 96 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.218 96 G C 1.424 176.266 174.900 -0.097 0.000 1.146 96 G CA 0.863 45.922 45.100 -0.068 0.000 0.769 96 G HN 0.503 nan 8.290 nan 0.000 0.547 97 L N 0.539 121.675 121.223 -0.145 0.000 2.072 97 L HA 0.081 4.420 4.340 -0.002 0.000 0.205 97 L C 3.147 179.950 176.870 -0.111 0.000 1.079 97 L CA 0.947 55.625 54.840 -0.270 0.000 0.752 97 L CB -0.566 41.210 42.059 -0.472 0.000 0.906 97 L HN 0.307 nan 8.230 nan 0.000 0.436 98 G N -0.540 108.251 108.800 -0.015 0.000 2.422 98 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 98 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 98 G C 1.749 176.674 174.900 0.041 0.000 1.140 98 G CA 0.460 45.598 45.100 0.062 0.000 0.775 98 G HN 0.221 nan 8.290 nan 0.000 0.545 99 R N -0.296 120.208 120.500 0.006 0.000 2.051 99 R HA 0.194 4.533 4.340 -0.002 0.000 0.225 99 R C 2.554 178.857 176.300 0.006 0.000 1.155 99 R CA 0.661 56.764 56.100 0.004 0.000 0.945 99 R CB -0.371 29.922 30.300 -0.011 0.000 0.840 99 R HN 0.324 nan 8.270 nan 0.000 0.432 100 L N 0.388 121.604 121.223 -0.012 0.000 2.093 100 L HA -0.117 4.223 4.340 -0.002 0.000 0.208 100 L C 1.627 178.511 176.870 0.023 0.000 1.085 100 L CA 1.103 55.938 54.840 -0.008 0.000 0.755 100 L CB -0.015 42.023 42.059 -0.036 0.000 0.904 100 L HN 0.282 nan 8.230 nan 0.000 0.435 101 L N -1.695 119.559 121.223 0.052 0.000 3.086 101 L HA 0.202 4.541 4.340 -0.002 0.000 0.274 101 L C 0.307 177.321 176.870 0.240 0.000 1.184 101 L CA -0.187 54.748 54.840 0.158 0.000 1.002 101 L CB 0.238 42.421 42.059 0.208 0.000 1.383 101 L HN 0.165 nan 8.230 nan 0.000 0.582 102 N N 0.435 119.235 118.700 0.166 0.000 2.738 102 N HA -0.281 4.458 4.740 -0.002 0.000 0.249 102 N C -0.407 175.217 175.510 0.189 0.000 1.047 102 N CA 0.524 53.656 53.050 0.136 0.000 0.707 102 N CB -1.459 37.073 38.487 0.075 0.000 0.937 102 N HN 0.359 nan 8.380 nan 0.000 0.545 103 Y N -0.092 120.208 120.300 0.000 0.000 2.357 103 Y HA 0.113 4.664 4.550 0.002 0.000 0.340 103 Y C 1.551 177.453 175.900 0.003 0.000 1.260 103 Y CA -0.114 57.987 58.100 0.002 0.000 1.425 103 Y CB 0.700 39.161 38.460 0.001 0.000 1.326 103 Y HN 0.031 nan 8.280 nan 0.000 0.580 104 T N 4.802 119.399 114.554 0.070 0.000 2.834 104 T HA 0.281 4.630 4.350 -0.002 0.000 0.298 104 T C -0.374 174.388 174.700 0.103 0.000 0.966 104 T CA -0.349 61.785 62.100 0.056 0.000 1.141 104 T CB -0.108 68.763 68.868 0.005 0.000 0.905 104 T HN 0.242 nan 8.240 nan 0.000 0.535 105 L N 3.137 124.409 121.223 0.081 0.000 2.347 105 L HA 0.783 5.122 4.340 -0.002 0.000 0.268 105 L C 0.556 177.458 176.870 0.052 0.000 1.019 105 L CA -0.709 54.176 54.840 0.075 0.000 0.806 105 L CB 1.020 43.114 42.059 0.059 0.000 1.339 105 L HN 0.846 nan 8.230 nan 0.000 0.463 106 C N -3.078 116.250 119.300 0.046 0.000 3.235 106 C HA 0.737 5.196 4.460 -0.002 0.000 0.351 106 C C -0.630 174.379 174.990 0.031 0.000 1.520 106 C CA -0.889 58.152 59.018 0.038 0.000 1.474 106 C CB 1.606 29.372 27.740 0.044 0.000 2.019 106 C HN 0.701 nan 8.230 nan 0.000 0.446 107 E N 0.947 121.165 120.200 0.030 0.000 2.313 107 E HA 0.286 4.635 4.350 -0.002 0.000 0.272 107 E C -0.500 176.115 176.600 0.026 0.000 1.038 107 E CA -0.182 56.232 56.400 0.024 0.000 0.863 107 E CB 1.352 31.066 29.700 0.024 0.000 1.060 107 E HN 0.811 nan 8.360 nan 0.000 0.402 108 M N 1.925 121.531 119.600 0.010 0.000 2.233 108 M HA 0.136 4.615 4.480 -0.002 0.000 0.350 108 M C -0.357 175.936 176.300 -0.012 0.000 1.176 108 M CA 0.201 55.499 55.300 -0.003 0.000 1.150 108 M CB 0.528 33.114 32.600 -0.022 0.000 1.530 108 M HN 0.548 nan 8.290 nan 0.000 0.459 109 T N 2.011 116.543 114.554 -0.037 0.000 2.901 109 T HA 0.776 5.125 4.350 -0.002 0.000 0.293 109 T C -1.387 173.076 174.700 -0.394 0.000 1.084 109 T CA -1.151 60.906 62.100 -0.072 0.000 1.008 109 T CB 1.903 70.874 68.868 0.172 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.273 120.437 120.400 -0.395 0.000 2.546 110 K HA 0.661 4.980 4.320 -0.002 0.000 0.264 110 K C -1.615 174.862 176.600 -0.205 0.000 0.937 110 K CA -0.856 55.160 56.287 -0.452 0.000 0.833 110 K CB 2.139 34.515 32.500 -0.207 0.000 1.378 110 K HN 0.540 nan 8.250 nan 0.000 0.432 111 S N 1.906 117.539 115.700 -0.111 0.000 2.561 111 S HA 0.637 5.106 4.470 -0.002 0.000 0.303 111 S C -0.629 174.001 174.600 0.051 0.000 1.110 111 S CA -0.798 57.450 58.200 0.079 0.000 1.034 111 S CB 0.663 64.004 63.200 0.236 0.000 1.010 111 S HN 0.456 nan 8.310 nan 0.000 0.482 112 L N 2.332 123.599 121.223 0.073 0.000 2.371 112 L HA 0.770 5.109 4.340 -0.002 0.000 0.262 112 L C -0.196 176.756 176.870 0.137 0.000 1.006 112 L CA -0.880 54.033 54.840 0.120 0.000 0.818 112 L CB 1.434 43.548 42.059 0.092 0.000 1.354 112 L HN 0.550 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.325 120.200 0.208 0.000 2.725 113 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 113 E CA 0.000 56.443 56.400 0.071 0.000 0.976 113 E CB 0.000 29.723 29.700 0.039 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440