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_E 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 1.253 121.456 120.200 0.005 0.000 2.272 4 E HA 0.358 4.706 4.350 -0.003 0.000 0.269 4 E C -1.389 175.216 176.600 0.007 0.000 0.877 4 E CA -0.655 55.749 56.400 0.006 0.000 0.755 4 E CB 2.234 31.938 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.802 123.307 120.500 0.008 0.000 2.295 5 R HA 0.473 4.812 4.340 -0.003 0.000 0.324 5 R C -0.420 175.887 176.300 0.011 0.000 0.968 5 R CA -0.687 55.419 56.100 0.010 0.000 0.837 5 R CB 0.967 31.272 30.300 0.009 0.000 1.133 5 R HN 0.322 nan 8.270 nan 0.000 0.450 6 I N 4.721 125.299 120.570 0.014 0.000 2.509 6 I HA 0.387 4.555 4.170 -0.003 0.000 0.293 6 I C 0.389 176.518 176.117 0.021 0.000 1.020 6 I CA -1.004 60.305 61.300 0.015 0.000 1.088 6 I CB 1.838 39.848 38.000 0.016 0.000 1.267 6 I HN 0.531 nan 8.210 nan 0.000 0.430 7 I N 5.132 125.713 120.570 0.018 0.000 2.428 7 I HA 0.238 4.406 4.170 -0.003 0.000 0.289 7 I C -0.005 176.128 176.117 0.026 0.000 1.019 7 I CA -0.381 60.932 61.300 0.022 0.000 1.351 7 I CB 0.695 38.702 38.000 0.011 0.000 1.412 7 I HN 0.461 nan 8.210 nan 0.000 0.513 8 Q N 6.144 125.971 119.800 0.046 0.000 2.337 8 Q HA 0.307 4.645 4.340 -0.003 0.000 0.264 8 Q C -1.212 174.825 176.000 0.062 0.000 1.007 8 Q CA -0.548 55.292 55.803 0.061 0.000 0.727 8 Q CB 1.944 30.736 28.738 0.090 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.264 123.454 120.200 -0.018 0.000 2.166 9 E HA 0.121 4.469 4.350 -0.003 0.000 0.279 9 E C -0.643 175.904 176.600 -0.088 0.000 1.095 9 E CA -0.168 56.147 56.400 -0.142 0.000 0.888 9 E CB 0.218 29.835 29.700 -0.139 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.522 121.471 119.950 -0.002 0.000 2.385 10 F HA 0.556 5.083 4.527 0.000 0.000 0.336 10 F C -0.053 175.745 175.800 -0.004 0.000 1.100 10 F CA -1.197 56.801 58.000 -0.002 0.000 1.116 10 F CB 0.584 39.585 39.000 0.000 0.000 1.166 10 F HN 0.069 nan 8.300 nan 0.000 0.511 11 V N -0.149 119.878 119.914 0.187 0.000 3.087 11 V HA 0.699 4.817 4.120 -0.003 0.000 0.306 11 V C -2.763 173.391 176.094 0.101 0.000 1.187 11 V CA -2.076 60.291 62.300 0.112 0.000 0.999 11 V CB 1.072 32.908 31.823 0.022 0.000 1.049 11 V HN 0.761 nan 8.190 nan 0.000 0.431 12 P HA 0.527 nan 4.420 nan 0.000 0.271 12 P C 0.341 177.635 177.300 -0.010 0.000 1.216 12 P CA 0.435 63.557 63.100 0.037 0.000 0.776 12 P CB 0.742 32.462 31.700 0.032 0.000 0.881 13 G N 1.475 110.257 108.800 -0.030 0.000 2.547 13 G HA2 0.385 4.343 3.960 -0.003 0.000 0.291 13 G HA3 0.385 4.343 3.960 -0.003 0.000 0.291 13 G C -0.830 173.968 174.900 -0.170 0.000 1.211 13 G CA -0.720 44.331 45.100 -0.082 0.000 0.950 13 G HN 0.413 nan 8.290 nan 0.000 0.504 14 K N 0.616 120.836 120.400 -0.301 0.000 2.464 14 K HA 0.324 4.642 4.320 -0.003 0.000 0.252 14 K C -0.665 175.573 176.600 -0.602 0.000 1.000 14 K CA -0.212 55.652 56.287 -0.706 0.000 0.951 14 K CB 1.506 33.406 32.500 -1.001 0.000 1.183 14 K HN 0.598 nan 8.250 nan 0.000 0.445 15 Q N 1.952 121.579 119.800 -0.289 0.000 2.352 15 Q HA 0.237 4.575 4.340 -0.003 0.000 0.270 15 Q C -1.648 174.472 176.000 0.200 0.000 1.006 15 Q CA -0.708 55.106 55.803 0.017 0.000 0.880 15 Q CB 2.046 30.777 28.738 -0.012 0.000 1.392 15 Q HN 0.296 nan 8.270 nan 0.000 0.401 16 V N 3.920 123.967 119.914 0.221 0.000 2.334 16 V HA 0.206 4.324 4.120 -0.003 0.000 0.267 16 V C 0.644 176.792 176.094 0.090 0.000 1.040 16 V CA -0.022 62.367 62.300 0.148 0.000 0.866 16 V CB 0.875 32.766 31.823 0.113 0.000 1.019 16 V HN 1.001 nan 8.190 nan 0.000 0.468 17 T N 5.379 119.976 114.554 0.073 0.000 2.937 17 T HA 0.209 4.557 4.350 -0.003 0.000 0.260 17 T C 0.220 174.949 174.700 0.049 0.000 1.051 17 T CA 0.912 63.044 62.100 0.053 0.000 1.141 17 T CB -0.063 68.832 68.868 0.044 0.000 0.879 17 T HN 0.553 nan 8.240 nan 0.000 0.459 18 L N -1.900 119.355 121.223 0.053 0.000 2.518 18 L HA 0.919 5.257 4.340 -0.003 0.000 0.257 18 L C -1.536 175.372 176.870 0.063 0.000 0.980 18 L CA -1.798 53.077 54.840 0.059 0.000 0.837 18 L CB 1.682 43.773 42.059 0.054 0.000 1.410 18 L HN -0.155 nan 8.230 nan 0.000 0.410 19 A N 0.604 123.469 122.820 0.075 0.000 2.651 19 A HA 0.681 4.999 4.320 -0.003 0.000 0.290 19 A C -1.559 176.077 177.584 0.087 0.000 1.185 19 A CA -0.201 51.872 52.037 0.061 0.000 0.746 19 A CB -0.022 18.993 19.000 0.026 0.000 1.213 19 A HN 0.961 nan 8.150 nan 0.000 0.429 20 H N 2.103 121.170 119.070 -0.005 0.000 2.495 20 H HA 0.635 5.188 4.556 -0.003 0.000 0.348 20 H C -0.844 174.478 175.328 -0.010 0.000 1.113 20 H CA -0.617 55.429 56.048 -0.003 0.000 1.195 20 H CB 1.364 31.128 29.762 0.004 0.000 1.521 20 H HN 0.581 nan 8.280 nan 0.000 0.509 21 L N 6.982 127.985 121.223 -0.366 0.000 2.295 21 L HA 0.463 4.801 4.340 -0.003 0.000 0.285 21 L C -1.199 175.558 176.870 -0.188 0.000 1.035 21 L CA -0.540 54.176 54.840 -0.206 0.000 0.806 21 L CB 0.585 42.536 42.059 -0.180 0.000 1.214 21 L HN 0.788 nan 8.230 nan 0.000 0.426 22 I N 5.539 126.094 120.570 -0.025 0.000 2.495 22 I HA 0.317 4.485 4.170 -0.003 0.000 0.277 22 I C 0.220 176.304 176.117 -0.056 0.000 1.045 22 I CA -0.434 60.876 61.300 0.018 0.000 1.135 22 I CB 1.657 39.723 38.000 0.110 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.075 126.815 122.820 -0.133 0.000 2.363 23 A HA 0.492 4.810 4.320 -0.003 0.000 0.270 23 A C 0.093 177.475 177.584 -0.338 0.000 1.121 23 A CA -0.020 51.794 52.037 -0.371 0.000 0.800 23 A CB -0.277 18.405 19.000 -0.529 0.000 1.052 23 A HN 0.938 nan 8.150 nan 0.000 0.493 24 H N -0.112 118.970 119.070 0.020 0.000 2.794 24 H HA -0.116 4.438 4.556 -0.003 0.000 0.334 24 H C -2.253 173.089 175.328 0.023 0.000 1.154 24 H CA 0.288 56.347 56.048 0.018 0.000 1.129 24 H CB -1.518 28.253 29.762 0.014 0.000 1.600 24 H HN 0.601 nan 8.280 nan 0.000 0.410 25 P HA 0.078 nan 4.420 nan 0.000 0.220 25 P C 1.061 178.397 177.300 0.060 0.000 1.152 25 P CA 1.606 64.744 63.100 0.063 0.000 0.812 25 P CB 0.615 32.340 31.700 0.041 0.000 0.792 26 G N 0.183 109.019 108.800 0.060 0.000 2.690 26 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.686 26 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.686 26 G C 0.484 175.400 174.900 0.026 0.000 1.277 26 G CA -0.059 45.067 45.100 0.044 0.000 0.799 26 G HN 0.211 nan 8.290 nan 0.000 0.613 27 E N -0.163 120.048 120.200 0.018 0.000 2.106 27 E HA -0.144 4.204 4.350 -0.003 0.000 0.192 27 E C 2.014 178.619 176.600 0.008 0.000 0.984 27 E CA 1.570 57.974 56.400 0.008 0.000 0.806 27 E CB -0.004 29.698 29.700 0.004 0.000 0.750 27 E HN 0.673 nan 8.360 nan 0.000 0.458 28 E N 0.250 120.456 120.200 0.011 0.000 2.031 28 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 28 E C 2.244 178.852 176.600 0.014 0.000 0.994 28 E CA 1.140 57.547 56.400 0.010 0.000 0.800 28 E CB -0.173 29.533 29.700 0.011 0.000 0.752 28 E HN 0.262 nan 8.360 nan 0.000 0.447 29 L N 0.935 122.170 121.223 0.020 0.000 2.046 29 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 29 L C 2.316 179.204 176.870 0.030 0.000 1.077 29 L CA 2.238 57.094 54.840 0.027 0.000 0.747 29 L CB -0.801 41.278 42.059 0.033 0.000 0.896 29 L HN 0.259 nan 8.230 nan 0.000 0.432 30 A N -0.774 122.059 122.820 0.022 0.000 1.908 30 A HA -0.288 4.030 4.320 -0.003 0.000 0.218 30 A C 2.463 180.053 177.584 0.011 0.000 1.181 30 A CA 2.115 54.160 52.037 0.012 0.000 0.627 30 A CB -0.613 18.382 19.000 -0.008 0.000 0.818 30 A HN 0.491 nan 8.150 nan 0.000 0.445 31 K N -0.559 119.845 120.400 0.006 0.000 2.026 31 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 31 K C 2.034 178.641 176.600 0.011 0.000 1.048 31 K CA 1.402 57.691 56.287 0.003 0.000 0.929 31 K CB -0.077 32.423 32.500 0.000 0.000 0.713 31 K HN 0.193 nan 8.250 nan 0.000 0.439 32 K N 0.735 121.145 120.400 0.015 0.000 2.032 32 K HA -0.147 4.171 4.320 -0.003 0.000 0.209 32 K C 2.067 178.685 176.600 0.030 0.000 1.048 32 K CA 1.424 57.721 56.287 0.016 0.000 0.927 32 K CB -0.367 32.144 32.500 0.018 0.000 0.712 32 K HN 0.292 nan 8.250 nan 0.000 0.441 33 I N -0.084 120.522 120.570 0.060 0.000 2.546 33 I HA -0.115 4.053 4.170 -0.003 0.000 0.255 33 I C 0.887 177.099 176.117 0.158 0.000 1.163 33 I CA 0.866 62.242 61.300 0.127 0.000 1.457 33 I CB -0.205 37.887 38.000 0.154 0.000 1.092 33 I HN 0.381 nan 8.210 nan 0.000 0.434 34 G N 1.838 110.691 108.800 0.089 0.000 2.248 34 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.252 34 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.252 34 G C -0.015 174.943 174.900 0.097 0.000 1.085 34 G CA 0.152 45.300 45.100 0.080 0.000 0.845 34 G HN 0.359 nan 8.290 nan 0.000 0.494 35 V N -3.740 116.190 119.914 0.027 0.000 3.102 35 V HA 0.971 5.089 4.120 -0.003 0.000 0.312 35 V C -2.182 173.800 176.094 -0.187 0.000 1.135 35 V CA -2.811 59.429 62.300 -0.099 0.000 1.022 35 V CB 1.739 33.511 31.823 -0.085 0.000 1.056 35 V HN 0.081 nan 8.190 nan 0.000 0.436 36 P HA 0.279 nan 4.420 nan 0.000 0.269 36 P C -0.898 176.292 177.300 -0.183 0.000 1.215 36 P CA 0.227 63.152 63.100 -0.291 0.000 0.780 36 P CB 0.331 31.764 31.700 -0.446 0.000 0.898 37 D N 0.958 121.295 120.400 -0.105 0.000 2.383 37 D HA 0.430 5.068 4.640 -0.003 0.000 0.248 37 D C 0.371 176.646 176.300 -0.042 0.000 1.170 37 D CA 0.574 54.541 54.000 -0.055 0.000 0.977 37 D CB 0.272 41.054 40.800 -0.030 0.000 1.120 37 D HN 0.466 nan 8.370 nan 0.000 0.481 38 A N -0.315 122.501 122.820 -0.007 0.000 2.887 38 A HA -0.076 4.242 4.320 -0.003 0.000 0.257 38 A C 0.206 177.798 177.584 0.012 0.000 1.372 38 A CA 1.095 53.141 52.037 0.014 0.000 0.879 38 A CB -2.470 16.535 19.000 0.009 0.000 1.082 38 A HN 1.105 nan 8.150 nan 0.000 0.703 39 V N -4.350 115.564 119.914 0.001 0.000 2.914 39 V HA 0.990 5.109 4.120 -0.003 0.000 0.314 39 V C 0.475 176.572 176.094 0.005 0.000 1.084 39 V CA -0.605 61.710 62.300 0.024 0.000 0.963 39 V CB 1.434 33.305 31.823 0.081 0.000 1.025 39 V HN 1.951 nan 8.190 nan 0.000 0.432 40 A N 3.664 126.478 122.820 -0.011 0.000 2.327 40 A HA 0.814 5.132 4.320 -0.003 0.000 0.255 40 A C -0.210 177.389 177.584 0.026 0.000 1.099 40 A CA -0.387 51.623 52.037 -0.046 0.000 0.801 40 A CB 0.216 19.167 19.000 -0.083 0.000 1.062 40 A HN 0.991 nan 8.150 nan 0.000 0.496 41 I N -0.283 120.293 120.570 0.010 0.000 2.656 41 I HA 0.475 4.643 4.170 -0.003 0.000 0.292 41 I C 0.310 176.438 176.117 0.019 0.000 1.144 41 I CA -0.429 60.896 61.300 0.041 0.000 1.038 41 I CB 2.407 40.436 38.000 0.049 0.000 1.244 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.867 115.670 108.800 0.006 0.000 2.416 42 G HA2 0.773 4.731 3.960 -0.003 0.000 0.324 42 G HA3 0.773 4.731 3.960 -0.003 0.000 0.324 42 G C -1.016 173.877 174.900 -0.013 0.000 1.194 42 G CA -0.356 44.739 45.100 -0.008 0.000 0.922 42 G HN 0.442 nan 8.290 nan 0.000 0.467 43 I N 1.984 122.570 120.570 0.027 0.000 2.466 43 I HA 0.431 4.599 4.170 -0.003 0.000 0.289 43 I C -0.250 175.888 176.117 0.034 0.000 1.026 43 I CA -0.468 60.846 61.300 0.024 0.000 1.078 43 I CB 2.168 40.207 38.000 0.064 0.000 1.249 43 I HN 0.186 nan 8.210 nan 0.000 0.429 44 M N 5.028 124.635 119.600 0.011 0.000 2.393 44 M HA 0.399 4.877 4.480 -0.003 0.000 0.299 44 M C -0.465 175.858 176.300 0.038 0.000 1.103 44 M CA -0.664 54.650 55.300 0.024 0.000 0.910 44 M CB 2.591 35.193 32.600 0.003 0.000 1.659 44 M HN 0.566 nan 8.290 nan 0.000 0.445 45 T N 2.234 116.819 114.554 0.050 0.000 2.794 45 T HA 0.843 5.191 4.350 -0.003 0.000 0.280 45 T C -0.871 173.871 174.700 0.071 0.000 0.987 45 T CA -0.628 61.509 62.100 0.061 0.000 0.993 45 T CB 0.788 69.690 68.868 0.057 0.000 0.939 45 T HN 0.627 nan 8.240 nan 0.000 0.449 46 L N 2.621 123.893 121.223 0.081 0.000 2.401 46 L HA 0.697 5.035 4.340 -0.003 0.000 0.266 46 L C -0.273 176.665 176.870 0.114 0.000 0.991 46 L CA -0.929 53.980 54.840 0.114 0.000 0.818 46 L CB 2.868 44.989 42.059 0.103 0.000 1.321 46 L HN 0.728 nan 8.230 nan 0.000 0.413 47 T N 1.898 116.534 114.554 0.136 0.000 2.881 47 T HA 0.477 4.825 4.350 -0.003 0.000 0.290 47 T C -2.713 172.027 174.700 0.067 0.000 1.000 47 T CA -1.184 60.963 62.100 0.078 0.000 0.978 47 T CB 2.301 71.187 68.868 0.029 0.000 0.997 47 T HN 0.284 nan 8.240 nan 0.000 0.443 48 P HA 0.222 nan 4.420 nan 0.000 0.275 48 P C 1.168 178.511 177.300 0.071 0.000 1.266 48 P CA -0.300 62.835 63.100 0.058 0.000 0.793 48 P CB 0.480 32.208 31.700 0.045 0.000 1.074 49 G N 0.289 109.118 108.800 0.050 0.000 2.450 49 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.220 49 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.220 49 G C 1.118 176.016 174.900 -0.002 0.000 1.130 49 G CA 0.658 45.779 45.100 0.034 0.000 0.760 49 G HN 0.456 nan 8.290 nan 0.000 0.557 50 E N 0.252 120.446 120.200 -0.009 0.000 2.409 50 E HA 0.013 4.361 4.350 -0.003 0.000 0.198 50 E C 2.555 179.155 176.600 -0.000 0.000 1.024 50 E CA 0.800 57.181 56.400 -0.031 0.000 0.861 50 E CB -0.295 29.390 29.700 -0.025 0.000 0.788 50 E HN 0.320 nan 8.360 nan 0.000 0.521 51 T N 0.077 114.657 114.554 0.044 0.000 2.929 51 T HA -0.130 4.218 4.350 -0.003 0.000 0.271 51 T C 1.889 176.584 174.700 -0.009 0.000 1.085 51 T CA 0.957 63.084 62.100 0.045 0.000 1.125 51 T CB -0.172 68.780 68.868 0.140 0.000 0.874 51 T HN 0.298 nan 8.240 nan 0.000 0.494 52 A N 1.578 124.396 122.820 -0.002 0.000 1.972 52 A HA -0.053 4.265 4.320 -0.003 0.000 0.219 52 A C 2.252 179.818 177.584 -0.030 0.000 1.169 52 A CA 1.330 53.361 52.037 -0.011 0.000 0.635 52 A CB -0.634 18.374 19.000 0.012 0.000 0.810 52 A HN 0.512 nan 8.150 nan 0.000 0.446 53 M N -0.715 118.863 119.600 -0.036 0.000 2.200 53 M HA -0.008 4.470 4.480 -0.003 0.000 0.265 53 M C 1.973 178.244 176.300 -0.048 0.000 1.066 53 M CA 1.333 56.608 55.300 -0.041 0.000 1.127 53 M CB -0.495 32.079 32.600 -0.043 0.000 1.379 53 M HN 0.348 nan 8.290 nan 0.000 0.420 54 I N 0.429 120.967 120.570 -0.053 0.000 2.202 54 I HA -0.209 3.959 4.170 -0.003 0.000 0.242 54 I C 2.806 178.871 176.117 -0.088 0.000 1.091 54 I CA 1.200 62.458 61.300 -0.070 0.000 1.368 54 I CB -0.694 37.256 38.000 -0.084 0.000 1.058 54 I HN 0.251 nan 8.210 nan 0.000 0.410 55 A N 1.171 123.935 122.820 -0.094 0.000 1.933 55 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 55 A C 2.447 179.982 177.584 -0.082 0.000 1.175 55 A CA 1.846 53.825 52.037 -0.097 0.000 0.628 55 A CB -1.440 17.507 19.000 -0.089 0.000 0.814 55 A HN 0.466 nan 8.150 nan 0.000 0.444 56 G N -0.016 108.741 108.800 -0.070 0.000 2.446 56 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.217 56 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.217 56 G C 1.313 176.167 174.900 -0.077 0.000 1.168 56 G CA 1.548 46.605 45.100 -0.071 0.000 0.771 56 G HN 0.568 nan 8.290 nan 0.000 0.551 57 D N 0.394 120.752 120.400 -0.070 0.000 2.092 57 D HA -0.112 4.526 4.640 -0.003 0.000 0.193 57 D C 2.636 178.892 176.300 -0.074 0.000 0.994 57 D CA 0.941 54.899 54.000 -0.069 0.000 0.828 57 D CB -0.375 40.389 40.800 -0.060 0.000 0.963 57 D HN 0.303 nan 8.370 nan 0.000 0.450 58 L N 0.110 121.287 121.223 -0.077 0.000 1.990 58 L HA -0.202 4.136 4.340 -0.003 0.000 0.213 58 L C 2.711 179.535 176.870 -0.076 0.000 1.072 58 L CA 1.474 56.269 54.840 -0.076 0.000 0.755 58 L CB -0.844 41.164 42.059 -0.085 0.000 0.889 58 L HN 0.104 nan 8.230 nan 0.000 0.432 59 A N 0.082 122.853 122.820 -0.082 0.000 1.902 59 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 59 A C 2.271 179.799 177.584 -0.094 0.000 1.181 59 A CA 1.462 53.448 52.037 -0.085 0.000 0.623 59 A CB -0.757 18.189 19.000 -0.090 0.000 0.818 59 A HN 0.372 nan 8.150 nan 0.000 0.443 60 L N -0.956 120.203 121.223 -0.106 0.000 2.079 60 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 60 L C 2.404 179.214 176.870 -0.100 0.000 1.081 60 L CA 1.695 56.460 54.840 -0.125 0.000 0.752 60 L CB -0.352 41.626 42.059 -0.135 0.000 0.896 60 L HN 0.381 nan 8.230 nan 0.000 0.433 61 K N -0.610 119.742 120.400 -0.081 0.000 2.365 61 K HA 0.050 4.368 4.320 -0.003 0.000 0.197 61 K C 1.997 178.563 176.600 -0.056 0.000 1.042 61 K CA 0.710 56.958 56.287 -0.064 0.000 0.987 61 K CB 0.130 32.596 32.500 -0.057 0.000 0.779 61 K HN 0.239 nan 8.250 nan 0.000 0.484 62 A N 1.127 123.911 122.820 -0.059 0.000 1.984 62 A HA 0.328 4.646 4.320 -0.003 0.000 0.214 62 A C 0.914 178.470 177.584 -0.046 0.000 1.173 62 A CA 0.941 52.948 52.037 -0.051 0.000 0.673 62 A CB 0.196 19.164 19.000 -0.053 0.000 0.830 62 A HN 0.242 nan 8.150 nan 0.000 0.453 63 A N -1.142 121.647 122.820 -0.052 0.000 2.557 63 A HA 0.525 4.844 4.320 -0.003 0.000 0.292 63 A C -1.703 175.853 177.584 -0.046 0.000 1.139 63 A CA -0.236 51.774 52.037 -0.044 0.000 0.665 63 A CB 0.152 19.127 19.000 -0.042 0.000 1.285 63 A HN -0.051 nan 8.150 nan 0.000 0.433 64 D N 1.094 121.477 120.400 -0.028 0.000 2.551 64 D HA 0.408 5.046 4.640 -0.003 0.000 0.223 64 D C 0.014 176.316 176.300 0.003 0.000 1.144 64 D CA 0.449 54.445 54.000 -0.007 0.000 1.025 64 D CB -0.450 40.358 40.800 0.013 0.000 1.085 64 D HN 0.750 nan 8.370 nan 0.000 0.506 65 V N -0.308 119.582 119.914 -0.040 0.000 3.113 65 V HA 0.662 4.780 4.120 -0.003 0.000 0.316 65 V C -0.275 175.735 176.094 -0.139 0.000 1.125 65 V CA -0.813 61.436 62.300 -0.085 0.000 1.026 65 V CB 2.249 33.996 31.823 -0.127 0.000 1.080 65 V HN 0.314 nan 8.190 nan 0.000 0.444 66 H N 0.143 118.876 119.070 -0.560 0.000 2.821 66 H HA 0.557 5.111 4.556 -0.003 0.000 0.373 66 H C -1.115 173.885 175.328 -0.547 0.000 1.165 66 H CA -0.718 54.966 56.048 -0.607 0.000 1.154 66 H CB 2.569 31.842 29.762 -0.816 0.000 1.765 66 H HN 0.597 nan 8.280 nan 0.000 0.549 67 I N 2.213 122.689 120.570 -0.157 0.000 2.363 67 I HA 0.005 4.173 4.170 -0.003 0.000 0.292 67 I C 1.520 177.737 176.117 0.166 0.000 1.075 67 I CA 0.164 61.442 61.300 -0.038 0.000 1.333 67 I CB 0.996 38.983 38.000 -0.023 0.000 1.415 67 I HN 0.802 nan 8.210 nan 0.000 0.502 68 G N 7.454 116.381 108.800 0.212 0.000 2.414 68 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.215 68 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.215 68 G C 0.297 175.357 174.900 0.268 0.000 1.188 68 G CA 0.708 45.987 45.100 0.299 0.000 0.783 68 G HN 0.657 nan 8.290 nan 0.000 0.537 69 F N -3.003 117.022 119.950 0.124 0.000 2.741 69 F HA 0.709 5.233 4.527 -0.004 0.000 0.311 69 F C -1.593 174.248 175.800 0.067 0.000 1.149 69 F CA -1.592 56.460 58.000 0.087 0.000 0.930 69 F CB 1.491 40.538 39.000 0.078 0.000 1.312 69 F HN 0.041 nan 8.300 nan 0.000 0.450 70 L N 2.198 123.622 121.223 0.335 0.000 2.406 70 L HA 0.507 4.845 4.340 -0.003 0.000 0.272 70 L C -1.764 175.260 176.870 0.257 0.000 0.980 70 L CA -0.383 54.575 54.840 0.197 0.000 0.831 70 L CB 1.557 43.667 42.059 0.086 0.000 1.253 70 L HN 0.813 nan 8.230 nan 0.000 0.406 71 D N 4.411 124.964 120.400 0.254 0.000 2.464 71 D HA 0.196 4.834 4.640 -0.003 0.000 0.243 71 D C 0.857 177.224 176.300 0.112 0.000 1.104 71 D CA -0.482 53.665 54.000 0.245 0.000 0.883 71 D CB 1.127 42.110 40.800 0.305 0.000 1.050 71 D HN 0.653 nan 8.370 nan 0.000 0.524 72 R N 2.201 122.653 120.500 -0.081 0.000 2.323 72 R HA 0.052 4.390 4.340 -0.003 0.000 0.198 72 R C 0.315 176.399 176.300 -0.360 0.000 0.988 72 R CA 0.607 56.548 56.100 -0.264 0.000 1.041 72 R CB -0.215 29.845 30.300 -0.400 0.000 0.926 72 R HN 0.218 nan 8.270 nan 0.000 0.476 73 F N 0.816 120.794 119.950 0.047 0.000 2.298 73 F HA 0.088 4.614 4.527 -0.003 0.000 0.282 73 F C 2.714 178.537 175.800 0.038 0.000 1.045 73 F CA 0.804 58.826 58.000 0.036 0.000 1.280 73 F CB -0.387 38.628 39.000 0.025 0.000 1.114 73 F HN 0.085 nan 8.300 nan 0.000 0.546 74 S N -0.336 115.518 115.700 0.257 0.000 2.436 74 S HA 0.248 4.716 4.470 -0.003 0.000 0.228 74 S C 1.802 176.474 174.600 0.120 0.000 1.014 74 S CA 0.662 58.956 58.200 0.156 0.000 0.950 74 S CB -0.291 62.993 63.200 0.142 0.000 0.784 74 S HN 0.711 nan 8.310 nan 0.000 0.504 75 G N 0.809 109.679 108.800 0.115 0.000 2.132 75 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.234 75 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.234 75 G C 0.138 175.096 174.900 0.096 0.000 0.989 75 G CA -0.066 45.087 45.100 0.087 0.000 0.676 75 G HN 1.224 nan 8.290 nan 0.000 0.522 76 A N -0.518 122.385 122.820 0.139 0.000 2.340 76 A HA 0.860 5.178 4.320 -0.003 0.000 0.268 76 A C -0.181 177.472 177.584 0.116 0.000 1.100 76 A CA 0.242 52.374 52.037 0.157 0.000 0.803 76 A CB 1.281 20.447 19.000 0.276 0.000 1.043 76 A HN 1.671 nan 8.150 nan 0.000 0.488 77 L N 2.614 123.840 121.223 0.005 0.000 2.516 77 L HA 0.627 4.965 4.340 -0.003 0.000 0.267 77 L C -1.430 175.288 176.870 -0.253 0.000 0.957 77 L CA -0.180 54.594 54.840 -0.111 0.000 0.860 77 L CB 2.120 44.140 42.059 -0.065 0.000 1.265 77 L HN 0.410 nan 8.230 nan 0.000 0.403 78 V N 6.278 125.878 119.914 -0.523 0.000 2.444 78 V HA 0.567 4.685 4.120 -0.003 0.000 0.294 78 V C 0.098 176.035 176.094 -0.262 0.000 1.022 78 V CA -0.424 61.589 62.300 -0.477 0.000 0.850 78 V CB 1.564 32.882 31.823 -0.842 0.000 0.992 78 V HN 0.760 nan 8.190 nan 0.000 0.426 79 I N 3.288 123.783 120.570 -0.124 0.000 2.863 79 I HA 0.912 5.080 4.170 -0.003 0.000 0.311 79 I C -0.840 175.300 176.117 0.038 0.000 1.026 79 I CA -0.904 60.346 61.300 -0.083 0.000 1.077 79 I CB 2.257 40.183 38.000 -0.124 0.000 1.262 79 I HN 0.686 nan 8.210 nan 0.000 0.461 80 Y N 1.115 121.405 120.300 -0.018 0.000 2.655 80 Y HA 0.991 5.539 4.550 -0.003 0.000 0.336 80 Y C -0.198 175.703 175.900 0.002 0.000 1.154 80 Y CA -0.431 57.659 58.100 -0.016 0.000 1.055 80 Y CB 1.206 39.657 38.460 -0.016 0.000 1.295 80 Y HN 1.114 nan 8.280 nan 0.000 0.465 81 G N 0.270 109.169 108.800 0.165 0.000 2.339 81 G HA2 0.386 4.344 3.960 -0.003 0.000 0.275 81 G HA3 0.386 4.344 3.960 -0.003 0.000 0.275 81 G C -1.128 173.797 174.900 0.043 0.000 1.323 81 G CA -0.565 44.577 45.100 0.069 0.000 0.927 81 G HN 1.401 nan 8.290 nan 0.000 0.486 82 S N -0.631 115.076 115.700 0.013 0.000 2.576 82 S HA 0.333 4.801 4.470 -0.003 0.000 0.272 82 S C 1.659 176.244 174.600 -0.024 0.000 1.352 82 S CA 0.339 58.537 58.200 -0.003 0.000 1.021 82 S CB 1.423 64.622 63.200 -0.003 0.000 0.887 82 S HN 1.487 nan 8.310 nan 0.000 0.542 83 V N 3.105 122.993 119.914 -0.043 0.000 2.332 83 V HA -0.113 4.005 4.120 -0.003 0.000 0.248 83 V C 2.718 178.786 176.094 -0.044 0.000 1.055 83 V CA 2.399 64.661 62.300 -0.063 0.000 1.038 83 V CB -1.817 29.959 31.823 -0.079 0.000 0.651 83 V HN 1.064 nan 8.190 nan 0.000 0.450 84 G N -0.681 108.102 108.800 -0.029 0.000 2.402 84 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.216 84 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.216 84 G C 1.768 176.652 174.900 -0.028 0.000 1.162 84 G CA 0.959 46.044 45.100 -0.025 0.000 0.777 84 G HN 0.605 nan 8.290 nan 0.000 0.539 85 A N 0.189 122.994 122.820 -0.025 0.000 1.877 85 A HA 0.085 4.403 4.320 -0.003 0.000 0.216 85 A C 2.595 180.155 177.584 -0.039 0.000 1.186 85 A CA 1.800 53.819 52.037 -0.029 0.000 0.620 85 A CB -0.692 18.294 19.000 -0.023 0.000 0.822 85 A HN 0.243 nan 8.150 nan 0.000 0.443 86 V N 0.073 119.963 119.914 -0.040 0.000 2.343 86 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 86 V C 2.524 178.589 176.094 -0.049 0.000 1.051 86 V CA 2.327 64.599 62.300 -0.046 0.000 1.036 86 V CB -0.676 31.124 31.823 -0.039 0.000 0.654 86 V HN 0.768 nan 8.190 nan 0.000 0.451 87 E N 0.019 120.190 120.200 -0.048 0.000 2.072 87 E HA -0.291 4.057 4.350 -0.003 0.000 0.191 87 E C 2.187 178.761 176.600 -0.043 0.000 0.985 87 E CA 1.571 57.941 56.400 -0.050 0.000 0.801 87 E CB 0.036 29.707 29.700 -0.048 0.000 0.750 87 E HN 0.679 nan 8.360 nan 0.000 0.452 88 E N 0.529 120.705 120.200 -0.039 0.000 2.046 88 E HA -0.113 4.235 4.350 -0.003 0.000 0.190 88 E C 1.793 178.368 176.600 -0.042 0.000 0.982 88 E CA 1.458 57.836 56.400 -0.036 0.000 0.800 88 E CB -0.360 29.321 29.700 -0.033 0.000 0.756 88 E HN 0.290 nan 8.360 nan 0.000 0.449 89 A N 0.996 123.787 122.820 -0.047 0.000 1.892 89 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 89 A C 2.362 179.914 177.584 -0.054 0.000 1.188 89 A CA 1.789 53.793 52.037 -0.056 0.000 0.631 89 A CB -0.977 17.983 19.000 -0.066 0.000 0.822 89 A HN 0.370 nan 8.150 nan 0.000 0.447 90 L N -0.509 120.684 121.223 -0.050 0.000 1.994 90 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 90 L C 3.041 179.887 176.870 -0.039 0.000 1.071 90 L CA 1.754 56.568 54.840 -0.044 0.000 0.745 90 L CB -0.623 41.411 42.059 -0.041 0.000 0.892 90 L HN 0.600 nan 8.230 nan 0.000 0.431 91 S N -0.697 114.981 115.700 -0.037 0.000 2.359 91 S HA -0.264 4.204 4.470 -0.003 0.000 0.223 91 S C 2.044 176.624 174.600 -0.033 0.000 1.039 91 S CA 1.453 59.634 58.200 -0.031 0.000 1.042 91 S CB -0.205 62.977 63.200 -0.029 0.000 0.915 91 S HN 0.377 nan 8.310 nan 0.000 0.439 92 Q N 0.444 120.221 119.800 -0.038 0.000 2.084 92 Q HA -0.067 4.271 4.340 -0.003 0.000 0.202 92 Q C 2.484 178.454 176.000 -0.050 0.000 0.978 92 Q CA 2.035 57.813 55.803 -0.041 0.000 0.844 92 Q CB -1.436 27.276 28.738 -0.043 0.000 0.898 92 Q HN 0.670 nan 8.270 nan 0.000 0.426 93 T N 0.917 115.437 114.554 -0.057 0.000 2.821 93 T HA -0.058 4.290 4.350 -0.003 0.000 0.267 93 T C 2.122 176.775 174.700 -0.078 0.000 1.046 93 T CA 1.109 63.165 62.100 -0.072 0.000 1.139 93 T CB -0.139 68.685 68.868 -0.074 0.000 0.871 93 T HN 0.028 nan 8.240 nan 0.000 0.454 94 V N 2.421 122.302 119.914 -0.055 0.000 2.270 94 V HA -0.184 3.934 4.120 -0.003 0.000 0.245 94 V C 2.825 178.894 176.094 -0.041 0.000 1.043 94 V CA 2.065 64.339 62.300 -0.043 0.000 1.014 94 V CB -1.068 30.744 31.823 -0.017 0.000 0.645 94 V HN 0.617 nan 8.190 nan 0.000 0.447 95 S N 1.152 116.832 115.700 -0.033 0.000 2.382 95 S HA -0.132 4.336 4.470 -0.003 0.000 0.228 95 S C 2.131 176.708 174.600 -0.038 0.000 1.027 95 S CA 1.399 59.584 58.200 -0.026 0.000 0.991 95 S CB -1.170 62.017 63.200 -0.021 0.000 0.823 95 S HN 0.572 nan 8.310 nan 0.000 0.469 96 G N 1.923 110.690 108.800 -0.056 0.000 2.442 96 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.219 96 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.219 96 G C 1.433 176.274 174.900 -0.098 0.000 1.141 96 G CA 0.923 45.982 45.100 -0.068 0.000 0.763 96 G HN 0.503 nan 8.290 nan 0.000 0.554 97 L N 0.531 121.666 121.223 -0.147 0.000 2.072 97 L HA 0.075 4.413 4.340 -0.003 0.000 0.205 97 L C 3.156 179.957 176.870 -0.116 0.000 1.079 97 L CA 0.948 55.624 54.840 -0.273 0.000 0.752 97 L CB -0.585 41.193 42.059 -0.470 0.000 0.906 97 L HN 0.314 nan 8.230 nan 0.000 0.436 98 G N -0.542 108.247 108.800 -0.017 0.000 2.422 98 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.218 98 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.218 98 G C 1.749 176.673 174.900 0.040 0.000 1.140 98 G CA 0.470 45.607 45.100 0.061 0.000 0.775 98 G HN 0.224 nan 8.290 nan 0.000 0.545 99 R N -0.294 120.209 120.500 0.005 0.000 2.051 99 R HA 0.193 4.531 4.340 -0.003 0.000 0.225 99 R C 2.555 178.859 176.300 0.006 0.000 1.155 99 R CA 0.668 56.770 56.100 0.003 0.000 0.945 99 R CB -0.371 29.922 30.300 -0.011 0.000 0.840 99 R HN 0.326 nan 8.270 nan 0.000 0.432 100 L N 0.387 121.603 121.223 -0.012 0.000 2.093 100 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 100 L C 1.612 178.496 176.870 0.023 0.000 1.085 100 L CA 1.094 55.929 54.840 -0.008 0.000 0.755 100 L CB -0.012 42.026 42.059 -0.035 0.000 0.904 100 L HN 0.280 nan 8.230 nan 0.000 0.435 101 L N -1.702 119.552 121.223 0.052 0.000 3.086 101 L HA 0.203 4.541 4.340 -0.003 0.000 0.274 101 L C 0.310 177.327 176.870 0.246 0.000 1.184 101 L CA -0.185 54.751 54.840 0.161 0.000 1.002 101 L CB 0.234 42.421 42.059 0.213 0.000 1.383 101 L HN 0.159 nan 8.230 nan 0.000 0.582 102 N N 0.425 119.227 118.700 0.169 0.000 2.725 102 N HA -0.282 4.456 4.740 -0.003 0.000 0.251 102 N C -0.399 175.225 175.510 0.190 0.000 1.031 102 N CA 0.531 53.664 53.050 0.137 0.000 0.720 102 N CB -1.442 37.090 38.487 0.075 0.000 0.930 102 N HN 0.364 nan 8.380 nan 0.000 0.543 103 Y N -0.122 120.178 120.300 0.000 0.000 2.357 103 Y HA 0.124 4.672 4.550 -0.004 0.000 0.340 103 Y C 1.543 177.445 175.900 0.003 0.000 1.260 103 Y CA -0.130 57.971 58.100 0.002 0.000 1.425 103 Y CB 0.706 39.166 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.680 119.278 114.554 0.074 0.000 2.814 104 T HA 0.285 4.633 4.350 -0.003 0.000 0.297 104 T C -0.390 174.374 174.700 0.106 0.000 0.956 104 T CA -0.362 61.773 62.100 0.059 0.000 1.123 104 T CB -0.116 68.757 68.868 0.008 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.159 124.431 121.223 0.082 0.000 2.347 105 L HA 0.782 5.121 4.340 -0.003 0.000 0.268 105 L C 0.561 177.462 176.870 0.052 0.000 1.019 105 L CA -0.713 54.172 54.840 0.075 0.000 0.806 105 L CB 1.009 43.103 42.059 0.058 0.000 1.339 105 L HN 0.843 nan 8.230 nan 0.000 0.463 106 C N -3.034 116.293 119.300 0.045 0.000 0.000 106 C HA 0.732 5.190 4.460 -0.003 0.000 0.000 106 C C -0.631 174.377 174.990 0.030 0.000 0.000 106 C CA -0.896 58.144 59.018 0.038 0.000 0.000 106 C CB 1.619 29.386 27.740 0.044 0.000 0.000 106 C HN 0.703 nan 8.230 nan 0.000 0.000 107 E N 0.997 121.214 120.200 0.030 0.000 2.313 107 E HA 0.274 4.622 4.350 -0.003 0.000 0.272 107 E C -0.457 176.157 176.600 0.024 0.000 1.038 107 E CA -0.172 56.242 56.400 0.023 0.000 0.863 107 E CB 1.332 31.046 29.700 0.023 0.000 1.060 107 E HN 0.815 nan 8.360 nan 0.000 0.402 108 M N 1.998 121.603 119.600 0.009 0.000 2.233 108 M HA 0.121 4.599 4.480 -0.003 0.000 0.350 108 M C -0.341 175.950 176.300 -0.015 0.000 1.176 108 M CA 0.231 55.529 55.300 -0.004 0.000 1.150 108 M CB 0.490 33.076 32.600 -0.023 0.000 1.530 108 M HN 0.544 nan 8.290 nan 0.000 0.459 109 T N 2.118 116.648 114.554 -0.041 0.000 2.901 109 T HA 0.776 5.124 4.350 -0.003 0.000 0.293 109 T C -1.365 173.098 174.700 -0.396 0.000 1.084 109 T CA -1.151 60.900 62.100 -0.083 0.000 1.008 109 T CB 1.911 70.868 68.868 0.148 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.292 120.454 120.400 -0.397 0.000 2.527 110 K HA 0.666 4.984 4.320 -0.003 0.000 0.260 110 K C -1.603 174.869 176.600 -0.214 0.000 0.937 110 K CA -0.866 55.153 56.287 -0.448 0.000 0.826 110 K CB 2.148 34.524 32.500 -0.205 0.000 1.359 110 K HN 0.543 nan 8.250 nan 0.000 0.434 111 S N 1.849 117.479 115.700 -0.117 0.000 2.561 111 S HA 0.639 5.107 4.470 -0.003 0.000 0.303 111 S C -0.630 174.001 174.600 0.052 0.000 1.110 111 S CA -0.804 57.441 58.200 0.076 0.000 1.034 111 S CB 0.681 64.023 63.200 0.236 0.000 1.010 111 S HN 0.457 nan 8.310 nan 0.000 0.482 112 L N 2.299 123.567 121.223 0.075 0.000 2.371 112 L HA 0.772 5.110 4.340 -0.003 0.000 0.262 112 L C -0.202 176.750 176.870 0.136 0.000 1.006 112 L CA -0.875 54.039 54.840 0.123 0.000 0.818 112 L CB 1.452 43.567 42.059 0.093 0.000 1.354 112 L HN 0.552 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.201 0.000 2.725 113 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 113 E CA 0.000 56.437 56.400 0.061 0.000 0.976 113 E CB 0.000 29.721 29.700 0.034 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440