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_K 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 1.265 121.468 120.200 0.005 0.000 2.272 4 E HA 0.358 4.709 4.350 0.002 0.000 0.269 4 E C -1.380 175.224 176.600 0.007 0.000 0.877 4 E CA -0.656 55.748 56.400 0.006 0.000 0.755 4 E CB 2.223 31.926 29.700 0.006 0.000 1.192 4 E HN 0.212 nan 8.360 nan 0.000 0.422 5 R N 2.809 123.313 120.500 0.008 0.000 2.295 5 R HA 0.476 4.817 4.340 0.002 0.000 0.324 5 R C -0.416 175.891 176.300 0.011 0.000 0.968 5 R CA -0.677 55.429 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 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.719 125.297 120.570 0.014 0.000 2.509 6 I HA 0.384 4.556 4.170 0.002 0.000 0.293 6 I C 0.380 176.510 176.117 0.020 0.000 1.020 6 I CA -0.989 60.320 61.300 0.015 0.000 1.088 6 I CB 1.847 39.857 38.000 0.016 0.000 1.267 6 I HN 0.533 nan 8.210 nan 0.000 0.430 7 I N 5.146 125.727 120.570 0.017 0.000 2.428 7 I HA 0.233 4.404 4.170 0.002 0.000 0.289 7 I C -0.001 176.130 176.117 0.024 0.000 1.019 7 I CA -0.364 60.948 61.300 0.020 0.000 1.351 7 I CB 0.693 38.698 38.000 0.009 0.000 1.412 7 I HN 0.465 nan 8.210 nan 0.000 0.513 8 Q N 6.126 125.951 119.800 0.043 0.000 2.337 8 Q HA 0.312 4.653 4.340 0.002 0.000 0.264 8 Q C -1.225 174.806 176.000 0.053 0.000 1.007 8 Q CA -0.560 55.277 55.803 0.057 0.000 0.727 8 Q CB 2.017 30.809 28.738 0.089 0.000 1.256 8 Q HN 0.520 nan 8.270 nan 0.000 0.467 9 E N 3.276 123.460 120.200 -0.026 0.000 2.166 9 E HA 0.133 4.484 4.350 0.002 0.000 0.279 9 E C -0.666 175.874 176.600 -0.100 0.000 1.095 9 E CA -0.199 56.108 56.400 -0.154 0.000 0.888 9 E CB 0.244 29.858 29.700 -0.144 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.525 121.474 119.950 -0.002 0.000 2.385 10 F HA 0.558 5.086 4.527 0.002 0.000 0.336 10 F C -0.063 175.735 175.800 -0.004 0.000 1.100 10 F CA -1.201 56.797 58.000 -0.003 0.000 1.116 10 F CB 0.574 39.574 39.000 0.000 0.000 1.166 10 F HN 0.066 nan 8.300 nan 0.000 0.511 11 V N -0.152 119.878 119.914 0.193 0.000 3.087 11 V HA 0.697 4.818 4.120 0.002 0.000 0.306 11 V C -2.760 173.396 176.094 0.103 0.000 1.187 11 V CA -2.099 60.271 62.300 0.116 0.000 0.999 11 V CB 1.081 32.919 31.823 0.025 0.000 1.049 11 V HN 0.754 nan 8.190 nan 0.000 0.431 12 P HA 0.512 nan 4.420 nan 0.000 0.271 12 P C 0.353 177.648 177.300 -0.009 0.000 1.216 12 P CA 0.456 63.578 63.100 0.037 0.000 0.776 12 P CB 0.715 32.433 31.700 0.031 0.000 0.881 13 G N 1.577 110.360 108.800 -0.029 0.000 2.580 13 G HA2 0.367 4.328 3.960 0.002 0.000 0.278 13 G HA3 0.367 4.328 3.960 0.002 0.000 0.278 13 G C -0.808 173.992 174.900 -0.166 0.000 1.212 13 G CA -0.712 44.340 45.100 -0.079 0.000 0.939 13 G HN 0.413 nan 8.290 nan 0.000 0.513 14 K N 0.614 120.838 120.400 -0.294 0.000 2.389 14 K HA 0.330 4.651 4.320 0.002 0.000 0.261 14 K C -0.635 175.621 176.600 -0.574 0.000 1.014 14 K CA -0.219 55.654 56.287 -0.690 0.000 0.920 14 K CB 1.513 33.420 32.500 -0.988 0.000 1.149 14 K HN 0.605 nan 8.250 nan 0.000 0.444 15 Q N 1.960 121.597 119.800 -0.272 0.000 2.352 15 Q HA 0.228 4.569 4.340 0.002 0.000 0.270 15 Q C -1.664 174.458 176.000 0.203 0.000 1.006 15 Q CA -0.702 55.117 55.803 0.027 0.000 0.880 15 Q CB 2.022 30.755 28.738 -0.008 0.000 1.392 15 Q HN 0.304 nan 8.270 nan 0.000 0.401 16 V N 3.940 123.986 119.914 0.221 0.000 2.334 16 V HA 0.206 4.327 4.120 0.002 0.000 0.267 16 V C 0.640 176.787 176.094 0.088 0.000 1.040 16 V CA -0.009 62.377 62.300 0.145 0.000 0.866 16 V CB 0.842 32.730 31.823 0.109 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.354 119.951 114.554 0.072 0.000 2.976 17 T HA 0.210 4.561 4.350 0.002 0.000 0.257 17 T C 0.229 174.958 174.700 0.048 0.000 1.051 17 T CA 0.899 63.031 62.100 0.052 0.000 1.141 17 T CB -0.051 68.843 68.868 0.044 0.000 0.881 17 T HN 0.549 nan 8.240 nan 0.000 0.461 18 L N -1.784 119.470 121.223 0.052 0.000 2.466 18 L HA 0.923 5.264 4.340 0.002 0.000 0.258 18 L C -1.485 175.423 176.870 0.063 0.000 0.973 18 L CA -1.801 53.074 54.840 0.059 0.000 0.826 18 L CB 1.696 43.788 42.059 0.054 0.000 1.372 18 L HN -0.147 nan 8.230 nan 0.000 0.409 19 A N 0.676 123.541 122.820 0.074 0.000 2.605 19 A HA 0.689 5.010 4.320 0.002 0.000 0.293 19 A C -1.532 176.103 177.584 0.086 0.000 1.216 19 A CA -0.210 51.863 52.037 0.060 0.000 0.742 19 A CB -0.010 19.004 19.000 0.024 0.000 1.170 19 A HN 0.955 nan 8.150 nan 0.000 0.443 20 H N 2.052 121.119 119.070 -0.006 0.000 2.495 20 H HA 0.643 5.200 4.556 0.002 0.000 0.348 20 H C -0.893 174.428 175.328 -0.011 0.000 1.113 20 H CA -0.624 55.422 56.048 -0.004 0.000 1.195 20 H CB 1.385 31.149 29.762 0.004 0.000 1.521 20 H HN 0.579 nan 8.280 nan 0.000 0.509 21 L N 6.922 127.915 121.223 -0.384 0.000 2.295 21 L HA 0.472 4.813 4.340 0.002 0.000 0.285 21 L C -1.229 175.528 176.870 -0.188 0.000 1.035 21 L CA -0.570 54.144 54.840 -0.211 0.000 0.806 21 L CB 0.644 42.592 42.059 -0.184 0.000 1.214 21 L HN 0.788 nan 8.230 nan 0.000 0.426 22 I N 5.499 126.052 120.570 -0.028 0.000 2.495 22 I HA 0.310 4.481 4.170 0.002 0.000 0.277 22 I C 0.213 176.295 176.117 -0.058 0.000 1.045 22 I CA -0.437 60.872 61.300 0.015 0.000 1.135 22 I CB 1.683 39.747 38.000 0.107 0.000 1.241 22 I HN 0.725 nan 8.210 nan 0.000 0.469 23 A N 4.082 126.818 122.820 -0.141 0.000 2.363 23 A HA 0.479 4.800 4.320 0.002 0.000 0.270 23 A C 0.116 177.489 177.584 -0.351 0.000 1.121 23 A CA 0.023 51.829 52.037 -0.385 0.000 0.800 23 A CB -0.297 18.374 19.000 -0.549 0.000 1.052 23 A HN 0.940 nan 8.150 nan 0.000 0.493 24 H N -0.072 119.010 119.070 0.020 0.000 2.794 24 H HA -0.117 4.440 4.556 0.002 0.000 0.334 24 H C -2.242 173.100 175.328 0.023 0.000 1.154 24 H CA 0.260 56.319 56.048 0.018 0.000 1.129 24 H CB -1.516 28.255 29.762 0.014 0.000 1.600 24 H HN 0.604 nan 8.280 nan 0.000 0.410 25 P HA 0.068 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 1.643 64.781 63.100 0.062 0.000 0.812 25 P CB 0.595 32.319 31.700 0.041 0.000 0.792 26 G N 0.090 108.926 108.800 0.059 0.000 2.690 26 G HA2 -0.201 3.760 3.960 0.002 0.000 0.686 26 G HA3 -0.201 3.760 3.960 0.002 0.000 0.686 26 G C 0.475 175.391 174.900 0.026 0.000 1.277 26 G CA -0.061 45.065 45.100 0.043 0.000 0.799 26 G HN 0.207 nan 8.290 nan 0.000 0.613 27 E N -0.141 120.069 120.200 0.017 0.000 2.106 27 E HA -0.151 4.200 4.350 0.002 0.000 0.192 27 E C 2.012 178.616 176.600 0.007 0.000 0.984 27 E CA 1.599 58.003 56.400 0.007 0.000 0.806 27 E CB -0.007 29.695 29.700 0.003 0.000 0.750 27 E HN 0.674 nan 8.360 nan 0.000 0.458 28 E N 0.234 120.440 120.200 0.011 0.000 2.031 28 E HA -0.224 4.127 4.350 0.002 0.000 0.193 28 E C 2.245 178.854 176.600 0.014 0.000 0.994 28 E CA 1.157 57.563 56.400 0.010 0.000 0.800 28 E CB -0.175 29.531 29.700 0.010 0.000 0.752 28 E HN 0.264 nan 8.360 nan 0.000 0.447 29 L N 0.922 122.157 121.223 0.020 0.000 2.046 29 L HA -0.099 4.242 4.340 0.002 0.000 0.208 29 L C 2.317 179.204 176.870 0.029 0.000 1.077 29 L CA 2.239 57.095 54.840 0.026 0.000 0.747 29 L CB -0.809 41.270 42.059 0.033 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 A N -0.756 122.076 122.820 0.021 0.000 1.908 30 A HA -0.289 4.033 4.320 0.002 0.000 0.218 30 A C 2.461 180.052 177.584 0.010 0.000 1.181 30 A CA 2.115 54.159 52.037 0.012 0.000 0.627 30 A CB -0.621 18.374 19.000 -0.009 0.000 0.818 30 A HN 0.491 nan 8.150 nan 0.000 0.445 31 K N -0.543 119.860 120.400 0.005 0.000 2.026 31 K HA -0.168 4.154 4.320 0.002 0.000 0.208 31 K C 2.047 178.653 176.600 0.009 0.000 1.048 31 K CA 1.458 57.746 56.287 0.002 0.000 0.929 31 K CB -0.086 32.413 32.500 -0.001 0.000 0.713 31 K HN 0.197 nan 8.250 nan 0.000 0.439 32 K N 0.734 121.143 120.400 0.014 0.000 2.044 32 K HA -0.151 4.170 4.320 0.002 0.000 0.210 32 K C 2.076 178.693 176.600 0.027 0.000 1.049 32 K CA 1.442 57.738 56.287 0.014 0.000 0.927 32 K CB -0.390 32.120 32.500 0.017 0.000 0.713 32 K HN 0.296 nan 8.250 nan 0.000 0.443 33 I N -0.067 120.537 120.570 0.058 0.000 2.546 33 I HA -0.122 4.049 4.170 0.002 0.000 0.255 33 I C 0.905 177.114 176.117 0.153 0.000 1.163 33 I CA 0.898 62.272 61.300 0.124 0.000 1.457 33 I CB -0.222 37.869 38.000 0.152 0.000 1.092 33 I HN 0.389 nan 8.210 nan 0.000 0.434 34 G N 1.788 110.639 108.800 0.085 0.000 2.204 34 G HA2 -0.159 3.802 3.960 0.002 0.000 0.244 34 G HA3 -0.159 3.802 3.960 0.002 0.000 0.244 34 G C -0.008 174.950 174.900 0.097 0.000 1.062 34 G CA 0.152 45.298 45.100 0.077 0.000 0.798 34 G HN 0.357 nan 8.290 nan 0.000 0.496 35 V N -3.782 116.148 119.914 0.027 0.000 3.102 35 V HA 0.971 5.093 4.120 0.002 0.000 0.312 35 V C -2.218 173.764 176.094 -0.186 0.000 1.135 35 V CA -2.827 59.415 62.300 -0.096 0.000 1.022 35 V CB 1.734 33.510 31.823 -0.079 0.000 1.056 35 V HN 0.077 nan 8.190 nan 0.000 0.436 36 P HA 0.291 nan 4.420 nan 0.000 0.272 36 P C -0.903 176.285 177.300 -0.186 0.000 1.223 36 P CA 0.213 63.137 63.100 -0.292 0.000 0.784 36 P CB 0.341 31.772 31.700 -0.448 0.000 0.923 37 D N 1.075 121.411 120.400 -0.106 0.000 2.354 37 D HA 0.421 5.063 4.640 0.002 0.000 0.247 37 D C 0.397 176.671 176.300 -0.043 0.000 1.138 37 D CA 0.602 54.568 54.000 -0.056 0.000 0.958 37 D CB 0.260 41.041 40.800 -0.030 0.000 1.144 37 D HN 0.466 nan 8.370 nan 0.000 0.458 38 A N -0.296 122.519 122.820 -0.008 0.000 2.887 38 A HA -0.077 4.244 4.320 0.002 0.000 0.257 38 A C 0.213 177.805 177.584 0.013 0.000 1.372 38 A CA 1.093 53.138 52.037 0.014 0.000 0.879 38 A CB -2.462 16.543 19.000 0.008 0.000 1.082 38 A HN 1.096 nan 8.150 nan 0.000 0.703 39 V N -4.360 115.555 119.914 0.000 0.000 2.914 39 V HA 0.993 5.114 4.120 0.002 0.000 0.314 39 V C 0.478 176.576 176.094 0.007 0.000 1.084 39 V CA -0.609 61.705 62.300 0.024 0.000 0.963 39 V CB 1.447 33.314 31.823 0.073 0.000 1.025 39 V HN 1.951 nan 8.190 nan 0.000 0.432 40 A N 3.564 126.380 122.820 -0.006 0.000 2.327 40 A HA 0.815 5.136 4.320 0.002 0.000 0.255 40 A C -0.216 177.385 177.584 0.029 0.000 1.099 40 A CA -0.395 51.617 52.037 -0.042 0.000 0.801 40 A CB 0.220 19.173 19.000 -0.079 0.000 1.062 40 A HN 0.982 nan 8.150 nan 0.000 0.496 41 I N -0.324 120.253 120.570 0.012 0.000 2.619 41 I HA 0.490 4.662 4.170 0.002 0.000 0.292 41 I C 0.306 176.435 176.117 0.020 0.000 1.100 41 I CA -0.450 60.876 61.300 0.043 0.000 1.043 41 I CB 2.453 40.482 38.000 0.050 0.000 1.239 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.735 115.540 108.800 0.008 0.000 2.416 42 G HA2 0.775 4.736 3.960 0.002 0.000 0.324 42 G HA3 0.775 4.736 3.960 0.002 0.000 0.324 42 G C -1.055 173.838 174.900 -0.012 0.000 1.194 42 G CA -0.362 44.734 45.100 -0.008 0.000 0.922 42 G HN 0.437 nan 8.290 nan 0.000 0.467 43 I N 2.001 122.587 120.570 0.027 0.000 2.466 43 I HA 0.429 4.600 4.170 0.002 0.000 0.289 43 I C -0.260 175.877 176.117 0.034 0.000 1.026 43 I CA -0.463 60.852 61.300 0.024 0.000 1.078 43 I CB 2.151 40.190 38.000 0.066 0.000 1.249 43 I HN 0.182 nan 8.210 nan 0.000 0.429 44 M N 5.014 124.620 119.600 0.009 0.000 2.393 44 M HA 0.405 4.886 4.480 0.002 0.000 0.299 44 M C -0.445 175.877 176.300 0.037 0.000 1.103 44 M CA -0.669 54.645 55.300 0.022 0.000 0.910 44 M CB 2.623 35.223 32.600 0.001 0.000 1.659 44 M HN 0.566 nan 8.290 nan 0.000 0.445 45 T N 2.111 116.695 114.554 0.049 0.000 2.824 45 T HA 0.844 5.196 4.350 0.002 0.000 0.280 45 T C -0.869 173.872 174.700 0.069 0.000 0.995 45 T CA -0.639 61.497 62.100 0.060 0.000 1.009 45 T CB 0.823 69.725 68.868 0.056 0.000 0.955 45 T HN 0.623 nan 8.240 nan 0.000 0.452 46 L N 2.529 123.800 121.223 0.080 0.000 2.388 46 L HA 0.706 5.047 4.340 0.002 0.000 0.264 46 L C -0.267 176.670 176.870 0.111 0.000 0.998 46 L CA -0.932 53.975 54.840 0.112 0.000 0.817 46 L CB 2.869 44.989 42.059 0.101 0.000 1.338 46 L HN 0.731 nan 8.230 nan 0.000 0.414 47 T N 1.813 116.447 114.554 0.133 0.000 2.881 47 T HA 0.477 4.828 4.350 0.002 0.000 0.290 47 T C -2.712 172.028 174.700 0.067 0.000 1.000 47 T CA -1.171 60.975 62.100 0.077 0.000 0.978 47 T CB 2.323 71.208 68.868 0.029 0.000 0.997 47 T HN 0.285 nan 8.240 nan 0.000 0.443 48 P HA 0.219 nan 4.420 nan 0.000 0.277 48 P C 1.182 178.523 177.300 0.068 0.000 1.276 48 P CA -0.295 62.838 63.100 0.055 0.000 0.788 48 P CB 0.454 32.179 31.700 0.042 0.000 1.114 49 G N 0.244 109.072 108.800 0.046 0.000 2.450 49 G HA2 -0.257 3.704 3.960 0.002 0.000 0.220 49 G HA3 -0.257 3.704 3.960 0.002 0.000 0.220 49 G C 1.136 176.033 174.900 -0.005 0.000 1.130 49 G CA 0.696 45.814 45.100 0.030 0.000 0.760 49 G HN 0.459 nan 8.290 nan 0.000 0.557 50 E N 0.252 120.445 120.200 -0.012 0.000 2.409 50 E HA 0.009 4.360 4.350 0.002 0.000 0.198 50 E C 2.589 179.188 176.600 -0.000 0.000 1.024 50 E CA 0.863 57.243 56.400 -0.032 0.000 0.861 50 E CB -0.322 29.362 29.700 -0.026 0.000 0.788 50 E HN 0.327 nan 8.360 nan 0.000 0.521 51 T N 0.168 114.749 114.554 0.045 0.000 2.929 51 T HA -0.158 4.194 4.350 0.002 0.000 0.271 51 T C 1.901 176.596 174.700 -0.008 0.000 1.085 51 T CA 0.995 63.123 62.100 0.047 0.000 1.125 51 T CB -0.208 68.745 68.868 0.142 0.000 0.874 51 T HN 0.302 nan 8.240 nan 0.000 0.494 52 A N 1.565 124.385 122.820 -0.001 0.000 1.972 52 A HA -0.067 4.255 4.320 0.002 0.000 0.219 52 A C 2.262 179.829 177.584 -0.029 0.000 1.169 52 A CA 1.395 53.426 52.037 -0.011 0.000 0.635 52 A CB -0.642 18.365 19.000 0.012 0.000 0.810 52 A HN 0.517 nan 8.150 nan 0.000 0.446 53 M N -0.713 118.866 119.600 -0.035 0.000 2.156 53 M HA -0.009 4.472 4.480 0.002 0.000 0.264 53 M C 1.983 178.255 176.300 -0.047 0.000 1.067 53 M CA 1.336 56.612 55.300 -0.040 0.000 1.131 53 M CB -0.503 32.072 32.600 -0.042 0.000 1.368 53 M HN 0.351 nan 8.290 nan 0.000 0.416 54 I N 0.452 120.991 120.570 -0.052 0.000 2.202 54 I HA -0.218 3.953 4.170 0.002 0.000 0.242 54 I C 2.809 178.874 176.117 -0.087 0.000 1.091 54 I CA 1.230 62.489 61.300 -0.069 0.000 1.368 54 I CB -0.718 37.234 38.000 -0.081 0.000 1.058 54 I HN 0.253 nan 8.210 nan 0.000 0.410 55 A N 1.192 123.955 122.820 -0.094 0.000 1.902 55 A HA -0.113 4.208 4.320 0.002 0.000 0.217 55 A C 2.455 179.990 177.584 -0.082 0.000 1.181 55 A CA 1.848 53.827 52.037 -0.097 0.000 0.623 55 A CB -1.455 17.492 19.000 -0.089 0.000 0.818 55 A HN 0.466 nan 8.150 nan 0.000 0.443 56 G N -0.011 108.747 108.800 -0.070 0.000 2.476 56 G HA2 -0.359 3.603 3.960 0.002 0.000 0.218 56 G HA3 -0.359 3.603 3.960 0.002 0.000 0.218 56 G C 1.314 176.167 174.900 -0.078 0.000 1.164 56 G CA 1.576 46.633 45.100 -0.071 0.000 0.768 56 G HN 0.577 nan 8.290 nan 0.000 0.560 57 D N 0.373 120.731 120.400 -0.070 0.000 2.092 57 D HA -0.105 4.536 4.640 0.002 0.000 0.193 57 D C 2.640 178.896 176.300 -0.074 0.000 0.994 57 D CA 0.915 54.873 54.000 -0.069 0.000 0.828 57 D CB -0.377 40.388 40.800 -0.059 0.000 0.963 57 D HN 0.299 nan 8.370 nan 0.000 0.450 58 L N 0.158 121.335 121.223 -0.076 0.000 1.990 58 L HA -0.218 4.123 4.340 0.002 0.000 0.213 58 L C 2.715 179.539 176.870 -0.076 0.000 1.072 58 L CA 1.519 56.313 54.840 -0.076 0.000 0.755 58 L CB -0.880 41.128 42.059 -0.085 0.000 0.889 58 L HN 0.110 nan 8.230 nan 0.000 0.432 59 A N 0.094 122.865 122.820 -0.082 0.000 1.908 59 A HA -0.179 4.142 4.320 0.002 0.000 0.218 59 A C 2.272 179.800 177.584 -0.094 0.000 1.181 59 A CA 1.508 53.494 52.037 -0.085 0.000 0.627 59 A CB -0.771 18.175 19.000 -0.091 0.000 0.818 59 A HN 0.375 nan 8.150 nan 0.000 0.445 60 L N -0.963 120.196 121.223 -0.107 0.000 2.079 60 L HA -0.205 4.136 4.340 0.002 0.000 0.210 60 L C 2.424 179.235 176.870 -0.100 0.000 1.081 60 L CA 1.737 56.502 54.840 -0.126 0.000 0.752 60 L CB -0.362 41.615 42.059 -0.136 0.000 0.896 60 L HN 0.377 nan 8.230 nan 0.000 0.433 61 K N -0.592 119.759 120.400 -0.080 0.000 2.365 61 K HA 0.044 4.366 4.320 0.002 0.000 0.197 61 K C 1.999 178.565 176.600 -0.056 0.000 1.042 61 K CA 0.720 56.968 56.287 -0.064 0.000 0.987 61 K CB 0.115 32.581 32.500 -0.057 0.000 0.779 61 K HN 0.245 nan 8.250 nan 0.000 0.484 62 A N 1.092 123.877 122.820 -0.059 0.000 1.984 62 A HA 0.328 4.650 4.320 0.002 0.000 0.214 62 A C 0.907 178.463 177.584 -0.046 0.000 1.173 62 A CA 0.924 52.930 52.037 -0.050 0.000 0.673 62 A CB 0.201 19.170 19.000 -0.053 0.000 0.830 62 A HN 0.241 nan 8.150 nan 0.000 0.453 63 A N -1.127 121.662 122.820 -0.052 0.000 2.557 63 A HA 0.527 4.848 4.320 0.002 0.000 0.292 63 A C -1.700 175.857 177.584 -0.045 0.000 1.139 63 A CA -0.240 51.771 52.037 -0.043 0.000 0.665 63 A CB 0.188 19.163 19.000 -0.041 0.000 1.285 63 A HN -0.049 nan 8.150 nan 0.000 0.433 64 D N 1.103 121.487 120.400 -0.027 0.000 2.551 64 D HA 0.409 5.050 4.640 0.002 0.000 0.223 64 D C 0.019 176.322 176.300 0.006 0.000 1.144 64 D CA 0.427 54.424 54.000 -0.005 0.000 1.025 64 D CB -0.451 40.358 40.800 0.015 0.000 1.085 64 D HN 0.736 nan 8.370 nan 0.000 0.506 65 V N -0.280 119.611 119.914 -0.038 0.000 3.158 65 V HA 0.666 4.787 4.120 0.002 0.000 0.315 65 V C -0.261 175.751 176.094 -0.136 0.000 1.148 65 V CA -0.813 61.439 62.300 -0.080 0.000 1.042 65 V CB 2.254 34.003 31.823 -0.123 0.000 1.101 65 V HN 0.322 nan 8.190 nan 0.000 0.448 66 H N 0.019 118.760 119.070 -0.548 0.000 2.895 66 H HA 0.556 5.113 4.556 0.002 0.000 0.373 66 H C -1.151 173.849 175.328 -0.547 0.000 1.174 66 H CA -0.720 54.968 56.048 -0.599 0.000 1.144 66 H CB 2.577 31.844 29.762 -0.825 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.225 122.698 120.570 -0.162 0.000 2.363 67 I HA 0.010 4.181 4.170 0.002 0.000 0.292 67 I C 1.522 177.734 176.117 0.158 0.000 1.075 67 I CA 0.154 61.428 61.300 -0.044 0.000 1.333 67 I CB 1.014 38.999 38.000 -0.025 0.000 1.415 67 I HN 0.803 nan 8.210 nan 0.000 0.502 68 G N 7.509 116.436 108.800 0.211 0.000 2.433 68 G HA2 -0.089 3.872 3.960 0.002 0.000 0.216 68 G HA3 -0.089 3.872 3.960 0.002 0.000 0.216 68 G C 0.300 175.367 174.900 0.279 0.000 1.186 68 G CA 0.757 46.042 45.100 0.309 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.028 116.997 119.950 0.124 0.000 2.741 69 F HA 0.719 5.248 4.527 0.002 0.000 0.311 69 F C -1.563 174.277 175.800 0.068 0.000 1.149 69 F CA -1.598 56.454 58.000 0.088 0.000 0.930 69 F CB 1.532 40.579 39.000 0.079 0.000 1.312 69 F HN 0.051 nan 8.300 nan 0.000 0.450 70 L N 2.152 123.577 121.223 0.336 0.000 2.406 70 L HA 0.496 4.837 4.340 0.002 0.000 0.272 70 L C -1.791 175.233 176.870 0.257 0.000 0.980 70 L CA -0.375 54.583 54.840 0.196 0.000 0.831 70 L CB 1.556 43.667 42.059 0.086 0.000 1.253 70 L HN 0.811 nan 8.230 nan 0.000 0.406 71 D N 4.387 124.940 120.400 0.255 0.000 2.464 71 D HA 0.199 4.840 4.640 0.002 0.000 0.243 71 D C 0.876 177.247 176.300 0.117 0.000 1.104 71 D CA -0.477 53.673 54.000 0.250 0.000 0.883 71 D CB 1.125 42.111 40.800 0.310 0.000 1.050 71 D HN 0.654 nan 8.370 nan 0.000 0.524 72 R N 2.180 122.638 120.500 -0.070 0.000 2.323 72 R HA 0.046 4.387 4.340 0.002 0.000 0.198 72 R C 0.346 176.427 176.300 -0.365 0.000 0.988 72 R CA 0.615 56.560 56.100 -0.258 0.000 1.041 72 R CB -0.218 29.851 30.300 -0.386 0.000 0.926 72 R HN 0.212 nan 8.270 nan 0.000 0.476 73 F N 0.915 120.893 119.950 0.047 0.000 2.298 73 F HA 0.084 4.612 4.527 0.002 0.000 0.282 73 F C 2.727 178.550 175.800 0.038 0.000 1.045 73 F CA 0.864 58.885 58.000 0.036 0.000 1.280 73 F CB -0.441 38.574 39.000 0.025 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.391 115.462 115.700 0.256 0.000 2.461 74 S HA 0.266 4.737 4.470 0.002 0.000 0.228 74 S C 1.798 176.469 174.600 0.119 0.000 1.005 74 S CA 0.640 58.934 58.200 0.156 0.000 0.942 74 S CB -0.254 63.032 63.200 0.142 0.000 0.776 74 S HN 0.714 nan 8.310 nan 0.000 0.514 75 G N 0.784 109.653 108.800 0.115 0.000 2.131 75 G HA2 -0.009 3.952 3.960 0.002 0.000 0.223 75 G HA3 -0.009 3.952 3.960 0.002 0.000 0.223 75 G C 0.146 175.103 174.900 0.095 0.000 0.990 75 G CA -0.079 45.072 45.100 0.086 0.000 0.671 75 G HN 1.222 nan 8.290 nan 0.000 0.521 76 A N -0.479 122.424 122.820 0.138 0.000 2.340 76 A HA 0.846 5.167 4.320 0.002 0.000 0.268 76 A C -0.170 177.480 177.584 0.110 0.000 1.100 76 A CA 0.300 52.430 52.037 0.155 0.000 0.803 76 A CB 1.240 20.407 19.000 0.279 0.000 1.043 76 A HN 1.669 nan 8.150 nan 0.000 0.488 77 L N 2.684 123.905 121.223 -0.003 0.000 2.470 77 L HA 0.627 4.969 4.340 0.002 0.000 0.268 77 L C -1.406 175.305 176.870 -0.266 0.000 0.964 77 L CA -0.188 54.580 54.840 -0.120 0.000 0.839 77 L CB 2.129 44.146 42.059 -0.069 0.000 1.276 77 L HN 0.407 nan 8.230 nan 0.000 0.403 78 V N 6.291 125.878 119.914 -0.544 0.000 2.444 78 V HA 0.563 4.685 4.120 0.002 0.000 0.294 78 V C 0.132 176.070 176.094 -0.261 0.000 1.022 78 V CA -0.418 61.590 62.300 -0.486 0.000 0.850 78 V CB 1.534 32.843 31.823 -0.856 0.000 0.992 78 V HN 0.761 nan 8.190 nan 0.000 0.426 79 I N 3.299 123.796 120.570 -0.121 0.000 2.982 79 I HA 0.914 5.085 4.170 0.002 0.000 0.312 79 I C -0.823 175.321 176.117 0.046 0.000 1.041 79 I CA -0.926 60.326 61.300 -0.080 0.000 1.053 79 I CB 2.265 40.192 38.000 -0.121 0.000 1.248 79 I HN 0.683 nan 8.210 nan 0.000 0.471 80 Y N 0.828 121.119 120.300 -0.016 0.000 2.655 80 Y HA 0.977 5.528 4.550 0.002 0.000 0.336 80 Y C -0.229 175.673 175.900 0.003 0.000 1.154 80 Y CA -0.396 57.696 58.100 -0.014 0.000 1.055 80 Y CB 1.143 39.595 38.460 -0.014 0.000 1.295 80 Y HN 1.120 nan 8.280 nan 0.000 0.465 81 G N 0.324 109.232 108.800 0.181 0.000 2.332 81 G HA2 0.387 4.348 3.960 0.002 0.000 0.265 81 G HA3 0.387 4.348 3.960 0.002 0.000 0.265 81 G C -1.126 173.803 174.900 0.048 0.000 1.329 81 G CA -0.552 44.596 45.100 0.080 0.000 0.949 81 G HN 1.419 nan 8.290 nan 0.000 0.476 82 S N -0.587 115.123 115.700 0.017 0.000 2.576 82 S HA 0.352 4.824 4.470 0.002 0.000 0.272 82 S C 1.641 176.229 174.600 -0.021 0.000 1.352 82 S CA 0.329 58.529 58.200 -0.000 0.000 1.021 82 S CB 1.458 64.658 63.200 -0.000 0.000 0.887 82 S HN 1.481 nan 8.310 nan 0.000 0.542 83 V N 3.127 123.016 119.914 -0.041 0.000 2.392 83 V HA -0.113 4.009 4.120 0.002 0.000 0.249 83 V C 2.694 178.762 176.094 -0.043 0.000 1.059 83 V CA 2.400 64.663 62.300 -0.062 0.000 1.051 83 V CB -1.793 29.983 31.823 -0.079 0.000 0.658 83 V HN 1.063 nan 8.190 nan 0.000 0.455 84 G N -0.694 108.089 108.800 -0.028 0.000 2.404 84 G HA2 -0.133 3.828 3.960 0.002 0.000 0.215 84 G HA3 -0.133 3.828 3.960 0.002 0.000 0.215 84 G C 1.776 176.660 174.900 -0.027 0.000 1.174 84 G CA 0.943 46.029 45.100 -0.024 0.000 0.780 84 G HN 0.599 nan 8.290 nan 0.000 0.537 85 A N 0.240 123.046 122.820 -0.024 0.000 1.877 85 A HA 0.059 4.380 4.320 0.002 0.000 0.216 85 A C 2.596 180.157 177.584 -0.037 0.000 1.186 85 A CA 1.869 53.889 52.037 -0.027 0.000 0.620 85 A CB -0.758 18.230 19.000 -0.020 0.000 0.822 85 A HN 0.252 nan 8.150 nan 0.000 0.443 86 V N 0.097 119.988 119.914 -0.038 0.000 2.407 86 V HA -0.272 3.849 4.120 0.002 0.000 0.248 86 V C 2.524 178.589 176.094 -0.049 0.000 1.055 86 V CA 2.343 64.616 62.300 -0.044 0.000 1.049 86 V CB -0.693 31.108 31.823 -0.037 0.000 0.662 86 V HN 0.770 nan 8.190 nan 0.000 0.455 87 E N 0.042 120.213 120.200 -0.048 0.000 2.072 87 E HA -0.290 4.061 4.350 0.002 0.000 0.191 87 E C 2.193 178.767 176.600 -0.043 0.000 0.985 87 E CA 1.568 57.938 56.400 -0.050 0.000 0.801 87 E CB 0.027 29.698 29.700 -0.048 0.000 0.750 87 E HN 0.676 nan 8.360 nan 0.000 0.452 88 E N 0.565 120.742 120.200 -0.039 0.000 2.047 88 E HA -0.126 4.226 4.350 0.002 0.000 0.191 88 E C 1.800 178.375 176.600 -0.042 0.000 0.987 88 E CA 1.508 57.886 56.400 -0.036 0.000 0.799 88 E CB -0.379 29.302 29.700 -0.032 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.950 123.742 122.820 -0.047 0.000 1.892 89 A HA -0.202 4.120 4.320 0.002 0.000 0.218 89 A C 2.371 179.922 177.584 -0.054 0.000 1.188 89 A CA 1.809 53.812 52.037 -0.055 0.000 0.631 89 A CB -0.980 17.981 19.000 -0.065 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.536 120.657 121.223 -0.050 0.000 1.994 90 L HA -0.198 4.143 4.340 0.002 0.000 0.208 90 L C 3.036 179.881 176.870 -0.040 0.000 1.071 90 L CA 1.733 56.546 54.840 -0.045 0.000 0.745 90 L CB -0.605 41.428 42.059 -0.042 0.000 0.892 90 L HN 0.595 nan 8.230 nan 0.000 0.431 91 S N -0.726 114.951 115.700 -0.038 0.000 2.365 91 S HA -0.257 4.215 4.470 0.002 0.000 0.225 91 S C 2.043 176.623 174.600 -0.034 0.000 1.039 91 S CA 1.412 59.592 58.200 -0.032 0.000 1.033 91 S CB -0.177 63.005 63.200 -0.030 0.000 0.887 91 S HN 0.377 nan 8.310 nan 0.000 0.447 92 Q N 0.469 120.246 119.800 -0.039 0.000 2.084 92 Q HA -0.056 4.285 4.340 0.002 0.000 0.202 92 Q C 2.486 178.456 176.000 -0.051 0.000 0.978 92 Q CA 2.002 57.780 55.803 -0.042 0.000 0.844 92 Q CB -1.432 27.280 28.738 -0.044 0.000 0.898 92 Q HN 0.665 nan 8.270 nan 0.000 0.426 93 T N 0.994 115.513 114.554 -0.058 0.000 2.821 93 T HA -0.069 4.282 4.350 0.002 0.000 0.267 93 T C 2.127 176.779 174.700 -0.079 0.000 1.046 93 T CA 1.198 63.255 62.100 -0.073 0.000 1.139 93 T CB -0.181 68.642 68.868 -0.074 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.412 122.292 119.914 -0.057 0.000 2.261 94 V HA -0.186 3.936 4.120 0.002 0.000 0.246 94 V C 2.826 178.894 176.094 -0.043 0.000 1.047 94 V CA 2.076 64.348 62.300 -0.045 0.000 1.015 94 V CB -1.069 30.742 31.823 -0.019 0.000 0.642 94 V HN 0.620 nan 8.190 nan 0.000 0.446 95 S N 1.094 116.773 115.700 -0.035 0.000 2.382 95 S HA -0.119 4.353 4.470 0.002 0.000 0.228 95 S C 2.120 176.697 174.600 -0.038 0.000 1.027 95 S CA 1.348 59.532 58.200 -0.027 0.000 0.991 95 S CB -1.106 62.081 63.200 -0.022 0.000 0.823 95 S HN 0.572 nan 8.310 nan 0.000 0.469 96 G N 1.922 110.688 108.800 -0.057 0.000 2.422 96 G HA2 -0.050 3.911 3.960 0.002 0.000 0.218 96 G HA3 -0.050 3.911 3.960 0.002 0.000 0.218 96 G C 1.424 176.265 174.900 -0.098 0.000 1.146 96 G CA 0.880 45.938 45.100 -0.069 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.535 121.669 121.223 -0.148 0.000 2.072 97 L HA 0.078 4.420 4.340 0.002 0.000 0.205 97 L C 3.148 179.949 176.870 -0.114 0.000 1.079 97 L CA 0.942 55.620 54.840 -0.271 0.000 0.752 97 L CB -0.566 41.207 42.059 -0.477 0.000 0.906 97 L HN 0.312 nan 8.230 nan 0.000 0.436 98 G N -0.557 108.231 108.800 -0.020 0.000 2.422 98 G HA2 -0.235 3.727 3.960 0.002 0.000 0.218 98 G HA3 -0.235 3.727 3.960 0.002 0.000 0.218 98 G C 1.752 176.675 174.900 0.040 0.000 1.140 98 G CA 0.447 45.582 45.100 0.058 0.000 0.775 98 G HN 0.223 nan 8.290 nan 0.000 0.545 99 R N -0.311 120.192 120.500 0.005 0.000 2.051 99 R HA 0.201 4.542 4.340 0.002 0.000 0.225 99 R C 2.542 178.846 176.300 0.007 0.000 1.155 99 R CA 0.614 56.716 56.100 0.003 0.000 0.945 99 R CB -0.357 29.937 30.300 -0.011 0.000 0.840 99 R HN 0.325 nan 8.270 nan 0.000 0.432 100 L N 0.397 121.613 121.223 -0.011 0.000 2.093 100 L HA -0.110 4.231 4.340 0.002 0.000 0.208 100 L C 1.612 178.496 176.870 0.025 0.000 1.085 100 L CA 1.096 55.932 54.840 -0.007 0.000 0.755 100 L CB -0.011 42.029 42.059 -0.033 0.000 0.904 100 L HN 0.275 nan 8.230 nan 0.000 0.435 101 L N -1.704 119.553 121.223 0.055 0.000 2.966 101 L HA 0.204 4.545 4.340 0.002 0.000 0.262 101 L C 0.321 177.336 176.870 0.242 0.000 1.165 101 L CA -0.184 54.754 54.840 0.163 0.000 0.978 101 L CB 0.221 42.417 42.059 0.229 0.000 1.337 101 L HN 0.161 nan 8.230 nan 0.000 0.563 102 N N 0.410 119.210 118.700 0.168 0.000 2.725 102 N HA -0.282 4.460 4.740 0.002 0.000 0.251 102 N C -0.377 175.244 175.510 0.186 0.000 1.031 102 N CA 0.523 53.654 53.050 0.136 0.000 0.720 102 N CB -1.449 37.082 38.487 0.074 0.000 0.930 102 N HN 0.363 nan 8.380 nan 0.000 0.543 103 Y N -0.126 120.174 120.300 0.000 0.000 2.357 103 Y HA 0.111 4.663 4.550 0.002 0.000 0.340 103 Y C 1.548 177.450 175.900 0.003 0.000 1.260 103 Y CA -0.069 58.032 58.100 0.002 0.000 1.425 103 Y CB 0.685 39.146 38.460 0.001 0.000 1.326 103 Y HN 0.027 nan 8.280 nan 0.000 0.580 104 T N 4.682 119.283 114.554 0.079 0.000 2.814 104 T HA 0.297 4.648 4.350 0.002 0.000 0.297 104 T C -0.386 174.377 174.700 0.105 0.000 0.956 104 T CA -0.390 61.747 62.100 0.061 0.000 1.123 104 T CB -0.107 68.768 68.868 0.011 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.140 124.412 121.223 0.081 0.000 2.347 105 L HA 0.778 5.119 4.340 0.002 0.000 0.268 105 L C 0.588 177.489 176.870 0.052 0.000 1.019 105 L CA -0.706 54.179 54.840 0.074 0.000 0.806 105 L CB 0.987 43.080 42.059 0.057 0.000 1.339 105 L HN 0.841 nan 8.230 nan 0.000 0.463 106 C N -3.048 116.278 119.300 0.045 0.000 3.235 106 C HA 0.733 5.195 4.460 0.002 0.000 0.351 106 C C -0.611 174.397 174.990 0.029 0.000 1.520 106 C CA -0.894 58.147 59.018 0.037 0.000 1.474 106 C CB 1.593 29.359 27.740 0.043 0.000 2.019 106 C HN 0.701 nan 8.230 nan 0.000 0.446 107 E N 0.958 121.176 120.200 0.029 0.000 2.313 107 E HA 0.283 4.635 4.350 0.002 0.000 0.272 107 E C -0.494 176.120 176.600 0.023 0.000 1.038 107 E CA -0.178 56.236 56.400 0.022 0.000 0.863 107 E CB 1.343 31.057 29.700 0.023 0.000 1.060 107 E HN 0.813 nan 8.360 nan 0.000 0.402 108 M N 1.959 121.564 119.600 0.008 0.000 2.233 108 M HA 0.132 4.613 4.480 0.002 0.000 0.350 108 M C -0.350 175.940 176.300 -0.016 0.000 1.176 108 M CA 0.191 55.488 55.300 -0.006 0.000 1.150 108 M CB 0.517 33.102 32.600 -0.025 0.000 1.530 108 M HN 0.541 nan 8.290 nan 0.000 0.459 109 T N 2.096 116.625 114.554 -0.041 0.000 2.901 109 T HA 0.773 5.124 4.350 0.002 0.000 0.293 109 T C -1.350 173.106 174.700 -0.407 0.000 1.084 109 T CA -1.150 60.900 62.100 -0.084 0.000 1.008 109 T CB 1.881 70.841 68.868 0.153 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.327 120.489 120.400 -0.396 0.000 2.527 110 K HA 0.665 4.987 4.320 0.002 0.000 0.260 110 K C -1.584 174.895 176.600 -0.202 0.000 0.937 110 K CA -0.867 55.152 56.287 -0.446 0.000 0.826 110 K CB 2.171 34.547 32.500 -0.206 0.000 1.359 110 K HN 0.541 nan 8.250 nan 0.000 0.434 111 S N 1.931 117.569 115.700 -0.102 0.000 2.519 111 S HA 0.627 5.099 4.470 0.002 0.000 0.309 111 S C -0.596 174.036 174.600 0.053 0.000 1.100 111 S CA -0.808 57.441 58.200 0.081 0.000 1.059 111 S CB 0.667 64.006 63.200 0.231 0.000 1.008 111 S HN 0.454 nan 8.310 nan 0.000 0.478 112 L N 2.329 123.596 121.223 0.073 0.000 2.371 112 L HA 0.770 5.111 4.340 0.002 0.000 0.262 112 L C -0.173 176.779 176.870 0.137 0.000 1.006 112 L CA -0.867 54.045 54.840 0.119 0.000 0.818 112 L CB 1.411 43.525 42.059 0.091 0.000 1.354 112 L HN 0.554 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.325 120.200 0.209 0.000 2.725 113 E HA 0.000 4.351 4.350 0.002 0.000 0.291 113 E CA 0.000 56.444 56.400 0.074 0.000 0.976 113 E CB 0.000 29.724 29.700 0.040 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440