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_q 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 1.255 121.458 120.200 0.005 0.000 2.272 4 E HA 0.361 4.712 4.350 0.001 0.000 0.269 4 E C -1.388 175.216 176.600 0.007 0.000 0.877 4 E CA -0.655 55.748 56.400 0.006 0.000 0.755 4 E CB 2.231 31.934 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.780 123.284 120.500 0.008 0.000 2.295 5 R HA 0.483 4.824 4.340 0.001 0.000 0.324 5 R C -0.432 175.874 176.300 0.010 0.000 0.968 5 R CA -0.696 55.410 56.100 0.010 0.000 0.837 5 R CB 1.006 31.311 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.704 125.282 120.570 0.014 0.000 2.509 6 I HA 0.387 4.557 4.170 0.001 0.000 0.293 6 I C 0.355 176.484 176.117 0.020 0.000 1.020 6 I CA -0.983 60.326 61.300 0.015 0.000 1.088 6 I CB 1.856 39.866 38.000 0.016 0.000 1.267 6 I HN 0.536 nan 8.210 nan 0.000 0.430 7 I N 5.151 125.731 120.570 0.017 0.000 2.428 7 I HA 0.239 4.409 4.170 0.001 0.000 0.289 7 I C -0.003 176.128 176.117 0.023 0.000 1.019 7 I CA -0.380 60.932 61.300 0.020 0.000 1.351 7 I CB 0.713 38.718 38.000 0.008 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.131 125.956 119.800 0.042 0.000 2.337 8 Q HA 0.305 4.646 4.340 0.001 0.000 0.264 8 Q C -1.210 174.821 176.000 0.052 0.000 1.007 8 Q CA -0.547 55.290 55.803 0.057 0.000 0.727 8 Q CB 1.939 30.730 28.738 0.089 0.000 1.256 8 Q HN 0.520 nan 8.270 nan 0.000 0.467 9 E N 3.275 123.459 120.200 -0.026 0.000 2.166 9 E HA 0.117 4.468 4.350 0.001 0.000 0.279 9 E C -0.649 175.894 176.600 -0.096 0.000 1.095 9 E CA -0.162 56.148 56.400 -0.151 0.000 0.888 9 E CB 0.197 29.812 29.700 -0.140 0.000 1.041 9 E HN 0.350 nan 8.360 nan 0.000 0.414 10 F N 1.542 121.491 119.950 -0.002 0.000 2.385 10 F HA 0.560 5.088 4.527 0.001 0.000 0.336 10 F C -0.064 175.733 175.800 -0.004 0.000 1.100 10 F CA -1.209 56.790 58.000 -0.002 0.000 1.116 10 F CB 0.591 39.591 39.000 0.000 0.000 1.166 10 F HN 0.065 nan 8.300 nan 0.000 0.511 11 V N -0.132 119.901 119.914 0.199 0.000 3.087 11 V HA 0.691 4.811 4.120 0.001 0.000 0.306 11 V C -2.780 173.376 176.094 0.103 0.000 1.187 11 V CA -2.068 60.304 62.300 0.120 0.000 0.999 11 V CB 1.072 32.912 31.823 0.029 0.000 1.049 11 V HN 0.756 nan 8.190 nan 0.000 0.431 12 P HA 0.519 nan 4.420 nan 0.000 0.271 12 P C 0.361 177.655 177.300 -0.009 0.000 1.216 12 P CA 0.461 63.583 63.100 0.037 0.000 0.776 12 P CB 0.733 32.451 31.700 0.031 0.000 0.881 13 G N 1.549 110.331 108.800 -0.030 0.000 2.580 13 G HA2 0.373 4.334 3.960 0.001 0.000 0.278 13 G HA3 0.373 4.334 3.960 0.001 0.000 0.278 13 G C -0.815 173.985 174.900 -0.167 0.000 1.212 13 G CA -0.707 44.345 45.100 -0.080 0.000 0.939 13 G HN 0.414 nan 8.290 nan 0.000 0.513 14 K N 0.599 120.822 120.400 -0.296 0.000 2.449 14 K HA 0.329 4.650 4.320 0.001 0.000 0.257 14 K C -0.669 175.578 176.600 -0.589 0.000 0.989 14 K CA -0.220 55.651 56.287 -0.693 0.000 0.916 14 K CB 1.536 33.441 32.500 -0.992 0.000 1.136 14 K HN 0.600 nan 8.250 nan 0.000 0.439 15 Q N 1.962 121.592 119.800 -0.284 0.000 2.352 15 Q HA 0.234 4.574 4.340 0.001 0.000 0.270 15 Q C -1.652 174.466 176.000 0.197 0.000 1.006 15 Q CA -0.703 55.110 55.803 0.017 0.000 0.880 15 Q CB 2.040 30.771 28.738 -0.012 0.000 1.392 15 Q HN 0.301 nan 8.270 nan 0.000 0.401 16 V N 3.944 123.989 119.914 0.219 0.000 2.334 16 V HA 0.206 4.326 4.120 0.001 0.000 0.267 16 V C 0.638 176.785 176.094 0.088 0.000 1.040 16 V CA -0.014 62.373 62.300 0.145 0.000 0.866 16 V CB 0.849 32.739 31.823 0.111 0.000 1.019 16 V HN 0.999 nan 8.190 nan 0.000 0.468 17 T N 5.353 119.949 114.554 0.072 0.000 2.976 17 T HA 0.208 4.558 4.350 0.001 0.000 0.257 17 T C 0.224 174.954 174.700 0.049 0.000 1.051 17 T CA 0.902 63.033 62.100 0.052 0.000 1.141 17 T CB -0.051 68.844 68.868 0.044 0.000 0.881 17 T HN 0.549 nan 8.240 nan 0.000 0.461 18 L N -1.776 119.479 121.223 0.053 0.000 2.466 18 L HA 0.920 5.260 4.340 0.001 0.000 0.258 18 L C -1.499 175.410 176.870 0.064 0.000 0.973 18 L CA -1.821 53.055 54.840 0.059 0.000 0.826 18 L CB 1.674 43.765 42.059 0.054 0.000 1.372 18 L HN -0.141 nan 8.230 nan 0.000 0.409 19 A N 0.737 123.602 122.820 0.075 0.000 2.651 19 A HA 0.688 5.008 4.320 0.001 0.000 0.290 19 A C -1.538 176.098 177.584 0.086 0.000 1.185 19 A CA -0.210 51.863 52.037 0.061 0.000 0.746 19 A CB -0.008 19.007 19.000 0.025 0.000 1.213 19 A HN 0.959 nan 8.150 nan 0.000 0.429 20 H N 2.085 121.152 119.070 -0.005 0.000 2.538 20 H HA 0.639 5.196 4.556 0.000 0.000 0.353 20 H C -0.877 174.445 175.328 -0.010 0.000 1.109 20 H CA -0.620 55.426 56.048 -0.003 0.000 1.192 20 H CB 1.381 31.146 29.762 0.005 0.000 1.555 20 H HN 0.582 nan 8.280 nan 0.000 0.518 21 L N 6.910 127.907 121.223 -0.378 0.000 2.295 21 L HA 0.474 4.814 4.340 0.001 0.000 0.285 21 L C -1.221 175.536 176.870 -0.188 0.000 1.035 21 L CA -0.564 54.151 54.840 -0.208 0.000 0.806 21 L CB 0.648 42.598 42.059 -0.181 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.494 126.048 120.570 -0.026 0.000 2.495 22 I HA 0.314 4.484 4.170 0.001 0.000 0.277 22 I C 0.208 176.291 176.117 -0.055 0.000 1.045 22 I CA -0.436 60.875 61.300 0.018 0.000 1.135 22 I CB 1.664 39.730 38.000 0.111 0.000 1.241 22 I HN 0.729 nan 8.210 nan 0.000 0.469 23 A N 4.046 126.786 122.820 -0.133 0.000 2.363 23 A HA 0.490 4.811 4.320 0.001 0.000 0.270 23 A C 0.100 177.483 177.584 -0.335 0.000 1.121 23 A CA 0.007 51.819 52.037 -0.376 0.000 0.800 23 A CB -0.279 18.400 19.000 -0.536 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.135 118.948 119.070 0.021 0.000 2.882 24 H HA -0.116 4.440 4.556 0.000 0.000 0.340 24 H C -2.263 173.079 175.328 0.023 0.000 1.195 24 H CA 0.287 56.346 56.048 0.018 0.000 1.152 24 H CB -1.517 28.253 29.762 0.014 0.000 1.590 24 H HN 0.600 nan 8.280 nan 0.000 0.421 25 P HA 0.079 nan 4.420 nan 0.000 0.221 25 P C 1.060 178.396 177.300 0.060 0.000 1.155 25 P CA 1.605 64.743 63.100 0.063 0.000 0.812 25 P CB 0.618 32.343 31.700 0.041 0.000 0.801 26 G N 0.156 108.992 108.800 0.059 0.000 2.690 26 G HA2 -0.207 3.754 3.960 0.001 0.000 0.686 26 G HA3 -0.207 3.754 3.960 0.001 0.000 0.686 26 G C 0.486 175.401 174.900 0.026 0.000 1.277 26 G CA -0.059 45.067 45.100 0.043 0.000 0.799 26 G HN 0.208 nan 8.290 nan 0.000 0.613 27 E N -0.168 120.042 120.200 0.018 0.000 2.106 27 E HA -0.145 4.206 4.350 0.001 0.000 0.192 27 E C 2.021 178.626 176.600 0.007 0.000 0.984 27 E CA 1.579 57.984 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 0.671 nan 8.360 nan 0.000 0.458 28 E N 0.253 120.459 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 0.001 0.000 0.193 28 E C 2.244 178.852 176.600 0.014 0.000 0.994 28 E CA 1.177 57.584 56.400 0.010 0.000 0.800 28 E CB -0.183 29.524 29.700 0.010 0.000 0.752 28 E HN 0.262 nan 8.360 nan 0.000 0.447 29 L N 0.926 122.161 121.223 0.020 0.000 2.046 29 L HA -0.103 4.237 4.340 0.001 0.000 0.208 29 L C 2.323 179.210 176.870 0.029 0.000 1.077 29 L CA 2.258 57.114 54.840 0.027 0.000 0.747 29 L CB -0.824 41.254 42.059 0.033 0.000 0.896 29 L HN 0.261 nan 8.230 nan 0.000 0.432 30 A N -0.747 122.086 122.820 0.021 0.000 1.908 30 A HA -0.294 4.026 4.320 0.001 0.000 0.218 30 A C 2.463 180.053 177.584 0.010 0.000 1.181 30 A CA 2.141 54.185 52.037 0.012 0.000 0.627 30 A CB -0.632 18.363 19.000 -0.009 0.000 0.818 30 A HN 0.496 nan 8.150 nan 0.000 0.445 31 K N -0.575 119.828 120.400 0.005 0.000 2.026 31 K HA -0.167 4.153 4.320 0.001 0.000 0.208 31 K C 2.046 178.651 176.600 0.010 0.000 1.048 31 K CA 1.457 57.745 56.287 0.002 0.000 0.929 31 K CB -0.085 32.415 32.500 -0.001 0.000 0.713 31 K HN 0.195 nan 8.250 nan 0.000 0.439 32 K N 0.727 121.136 120.400 0.014 0.000 2.032 32 K HA -0.142 4.179 4.320 0.001 0.000 0.209 32 K C 2.068 178.684 176.600 0.027 0.000 1.048 32 K CA 1.398 57.693 56.287 0.014 0.000 0.927 32 K CB -0.356 32.154 32.500 0.017 0.000 0.712 32 K HN 0.296 nan 8.250 nan 0.000 0.441 33 I N -0.061 120.543 120.570 0.058 0.000 2.546 33 I HA -0.119 4.052 4.170 0.001 0.000 0.255 33 I C 0.885 177.093 176.117 0.151 0.000 1.163 33 I CA 0.878 62.252 61.300 0.123 0.000 1.457 33 I CB -0.220 37.871 38.000 0.152 0.000 1.092 33 I HN 0.375 nan 8.210 nan 0.000 0.434 34 G N 1.851 110.702 108.800 0.084 0.000 2.248 34 G HA2 -0.158 3.802 3.960 0.001 0.000 0.252 34 G HA3 -0.158 3.802 3.960 0.001 0.000 0.252 34 G C -0.020 174.938 174.900 0.097 0.000 1.085 34 G CA 0.161 45.307 45.100 0.076 0.000 0.845 34 G HN 0.362 nan 8.290 nan 0.000 0.494 35 V N -3.760 116.169 119.914 0.026 0.000 3.102 35 V HA 0.971 5.091 4.120 0.001 0.000 0.312 35 V C -2.203 173.777 176.094 -0.189 0.000 1.135 35 V CA -2.818 59.421 62.300 -0.101 0.000 1.022 35 V CB 1.742 33.513 31.823 -0.086 0.000 1.056 35 V HN 0.082 nan 8.190 nan 0.000 0.436 36 P HA 0.281 nan 4.420 nan 0.000 0.269 36 P C -0.886 176.304 177.300 -0.185 0.000 1.215 36 P CA 0.231 63.155 63.100 -0.294 0.000 0.780 36 P CB 0.331 31.762 31.700 -0.448 0.000 0.898 37 D N 1.067 121.403 120.400 -0.105 0.000 2.383 37 D HA 0.422 5.062 4.640 0.001 0.000 0.248 37 D C 0.393 176.668 176.300 -0.042 0.000 1.170 37 D CA 0.592 54.558 54.000 -0.055 0.000 0.977 37 D CB 0.258 41.040 40.800 -0.030 0.000 1.120 37 D HN 0.464 nan 8.370 nan 0.000 0.481 38 A N -0.372 122.443 122.820 -0.008 0.000 2.887 38 A HA -0.079 4.241 4.320 0.001 0.000 0.257 38 A C 0.222 177.813 177.584 0.012 0.000 1.372 38 A CA 1.117 53.162 52.037 0.014 0.000 0.879 38 A CB -2.466 16.539 19.000 0.009 0.000 1.082 38 A HN 1.094 nan 8.150 nan 0.000 0.703 39 V N -4.380 115.534 119.914 0.000 0.000 2.914 39 V HA 0.990 5.110 4.120 0.001 0.000 0.314 39 V C 0.491 176.587 176.094 0.004 0.000 1.084 39 V CA -0.618 61.696 62.300 0.024 0.000 0.963 39 V CB 1.433 33.303 31.823 0.079 0.000 1.025 39 V HN 1.950 nan 8.190 nan 0.000 0.432 40 A N 3.603 126.417 122.820 -0.011 0.000 2.327 40 A HA 0.800 5.120 4.320 0.001 0.000 0.255 40 A C -0.200 177.400 177.584 0.028 0.000 1.099 40 A CA -0.354 51.656 52.037 -0.045 0.000 0.801 40 A CB 0.183 19.134 19.000 -0.081 0.000 1.062 40 A HN 0.989 nan 8.150 nan 0.000 0.496 41 I N -0.255 120.322 120.570 0.011 0.000 2.656 41 I HA 0.477 4.647 4.170 0.001 0.000 0.292 41 I C 0.308 176.437 176.117 0.020 0.000 1.144 41 I CA -0.422 60.904 61.300 0.042 0.000 1.038 41 I CB 2.400 40.430 38.000 0.050 0.000 1.244 41 I HN 0.759 nan 8.210 nan 0.000 0.420 42 G N 6.919 115.723 108.800 0.007 0.000 2.416 42 G HA2 0.766 4.727 3.960 0.001 0.000 0.324 42 G HA3 0.766 4.727 3.960 0.001 0.000 0.324 42 G C -1.011 173.882 174.900 -0.012 0.000 1.194 42 G CA -0.357 44.738 45.100 -0.008 0.000 0.922 42 G HN 0.442 nan 8.290 nan 0.000 0.467 43 I N 2.076 122.663 120.570 0.028 0.000 2.436 43 I HA 0.428 4.598 4.170 0.001 0.000 0.289 43 I C -0.226 175.912 176.117 0.035 0.000 1.010 43 I CA -0.455 60.861 61.300 0.026 0.000 1.098 43 I CB 2.114 40.154 38.000 0.068 0.000 1.266 43 I HN 0.185 nan 8.210 nan 0.000 0.434 44 M N 5.031 124.637 119.600 0.011 0.000 2.393 44 M HA 0.407 4.887 4.480 0.001 0.000 0.299 44 M C -0.437 175.885 176.300 0.038 0.000 1.103 44 M CA -0.671 54.642 55.300 0.023 0.000 0.910 44 M CB 2.602 35.203 32.600 0.002 0.000 1.659 44 M HN 0.561 nan 8.290 nan 0.000 0.445 45 T N 2.129 116.712 114.554 0.050 0.000 2.794 45 T HA 0.842 5.192 4.350 0.001 0.000 0.280 45 T C -0.879 173.862 174.700 0.069 0.000 0.987 45 T CA -0.636 61.500 62.100 0.060 0.000 0.993 45 T CB 0.800 69.702 68.868 0.057 0.000 0.939 45 T HN 0.625 nan 8.240 nan 0.000 0.449 46 L N 2.579 123.849 121.223 0.080 0.000 2.388 46 L HA 0.710 5.051 4.340 0.001 0.000 0.264 46 L C -0.262 176.674 176.870 0.110 0.000 0.998 46 L CA -0.928 53.979 54.840 0.112 0.000 0.817 46 L CB 2.867 44.986 42.059 0.101 0.000 1.338 46 L HN 0.731 nan 8.230 nan 0.000 0.414 47 T N 1.836 116.469 114.554 0.132 0.000 2.881 47 T HA 0.468 4.818 4.350 0.001 0.000 0.290 47 T C -2.712 172.024 174.700 0.061 0.000 1.000 47 T CA -1.152 60.993 62.100 0.074 0.000 0.978 47 T CB 2.329 71.213 68.868 0.027 0.000 0.997 47 T HN 0.287 nan 8.240 nan 0.000 0.443 48 P HA 0.217 nan 4.420 nan 0.000 0.277 48 P C 1.152 178.493 177.300 0.068 0.000 1.276 48 P CA -0.282 62.850 63.100 0.055 0.000 0.788 48 P CB 0.476 32.202 31.700 0.043 0.000 1.114 49 G N 0.175 109.003 108.800 0.047 0.000 2.450 49 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 49 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 49 G C 1.133 176.029 174.900 -0.005 0.000 1.130 49 G CA 0.615 45.734 45.100 0.031 0.000 0.760 49 G HN 0.452 nan 8.290 nan 0.000 0.557 50 E N 0.277 120.470 120.200 -0.011 0.000 2.409 50 E HA 0.009 4.360 4.350 0.001 0.000 0.198 50 E C 2.563 179.162 176.600 -0.002 0.000 1.024 50 E CA 0.806 57.186 56.400 -0.033 0.000 0.861 50 E CB -0.292 29.393 29.700 -0.025 0.000 0.788 50 E HN 0.315 nan 8.360 nan 0.000 0.521 51 T N 0.122 114.702 114.554 0.043 0.000 2.929 51 T HA -0.151 4.200 4.350 0.001 0.000 0.271 51 T C 1.896 176.591 174.700 -0.009 0.000 1.085 51 T CA 0.983 63.110 62.100 0.046 0.000 1.125 51 T CB -0.195 68.758 68.868 0.141 0.000 0.874 51 T HN 0.300 nan 8.240 nan 0.000 0.494 52 A N 1.515 124.334 122.820 -0.003 0.000 1.972 52 A HA -0.056 4.265 4.320 0.001 0.000 0.219 52 A C 2.253 179.819 177.584 -0.031 0.000 1.169 52 A CA 1.348 53.377 52.037 -0.013 0.000 0.635 52 A CB -0.634 18.371 19.000 0.009 0.000 0.810 52 A HN 0.515 nan 8.150 nan 0.000 0.446 53 M N -0.800 118.778 119.600 -0.037 0.000 2.200 53 M HA 0.014 4.494 4.480 0.001 0.000 0.265 53 M C 1.968 178.239 176.300 -0.049 0.000 1.066 53 M CA 1.278 56.553 55.300 -0.042 0.000 1.127 53 M CB -0.459 32.115 32.600 -0.044 0.000 1.379 53 M HN 0.344 nan 8.290 nan 0.000 0.420 54 I N 0.418 120.956 120.570 -0.054 0.000 2.202 54 I HA -0.207 3.964 4.170 0.001 0.000 0.242 54 I C 2.794 178.858 176.117 -0.088 0.000 1.091 54 I CA 1.186 62.444 61.300 -0.070 0.000 1.368 54 I CB -0.666 37.285 38.000 -0.082 0.000 1.058 54 I HN 0.246 nan 8.210 nan 0.000 0.410 55 A N 1.145 123.909 122.820 -0.094 0.000 1.933 55 A HA -0.108 4.213 4.320 0.001 0.000 0.218 55 A C 2.447 179.981 177.584 -0.082 0.000 1.175 55 A CA 1.823 53.801 52.037 -0.097 0.000 0.628 55 A CB -1.435 17.512 19.000 -0.089 0.000 0.814 55 A HN 0.462 nan 8.150 nan 0.000 0.444 56 G N 0.018 108.775 108.800 -0.071 0.000 2.476 56 G HA2 -0.357 3.603 3.960 0.001 0.000 0.218 56 G HA3 -0.357 3.603 3.960 0.001 0.000 0.218 56 G C 1.314 176.167 174.900 -0.078 0.000 1.164 56 G CA 1.559 46.615 45.100 -0.072 0.000 0.768 56 G HN 0.569 nan 8.290 nan 0.000 0.560 57 D N 0.377 120.735 120.400 -0.071 0.000 2.092 57 D HA -0.114 4.527 4.640 0.001 0.000 0.193 57 D C 2.630 178.885 176.300 -0.074 0.000 0.994 57 D CA 0.953 54.911 54.000 -0.069 0.000 0.828 57 D CB -0.378 40.386 40.800 -0.060 0.000 0.963 57 D HN 0.304 nan 8.370 nan 0.000 0.450 58 L N 0.115 121.292 121.223 -0.077 0.000 1.990 58 L HA -0.204 4.136 4.340 0.001 0.000 0.213 58 L C 2.717 179.541 176.870 -0.076 0.000 1.072 58 L CA 1.472 56.267 54.840 -0.076 0.000 0.755 58 L CB -0.854 41.154 42.059 -0.085 0.000 0.889 58 L HN 0.108 nan 8.230 nan 0.000 0.432 59 A N 0.124 122.894 122.820 -0.082 0.000 1.908 59 A HA -0.185 4.135 4.320 0.001 0.000 0.218 59 A C 2.266 179.794 177.584 -0.094 0.000 1.181 59 A CA 1.525 53.511 52.037 -0.085 0.000 0.627 59 A CB -0.788 18.158 19.000 -0.091 0.000 0.818 59 A HN 0.377 nan 8.150 nan 0.000 0.445 60 L N -0.977 120.182 121.223 -0.106 0.000 2.079 60 L HA -0.205 4.135 4.340 0.001 0.000 0.210 60 L C 2.423 179.234 176.870 -0.099 0.000 1.081 60 L CA 1.726 56.491 54.840 -0.125 0.000 0.752 60 L CB -0.366 41.612 42.059 -0.135 0.000 0.896 60 L HN 0.379 nan 8.230 nan 0.000 0.433 61 K N -0.572 119.779 120.400 -0.080 0.000 2.365 61 K HA 0.045 4.365 4.320 0.001 0.000 0.197 61 K C 2.007 178.573 176.600 -0.056 0.000 1.042 61 K CA 0.727 56.976 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 0.244 nan 8.250 nan 0.000 0.484 62 A N 1.088 123.872 122.820 -0.059 0.000 1.984 62 A HA 0.330 4.651 4.320 0.001 0.000 0.214 62 A C 0.899 178.455 177.584 -0.046 0.000 1.173 62 A CA 0.921 52.927 52.037 -0.051 0.000 0.673 62 A CB 0.204 19.172 19.000 -0.053 0.000 0.830 62 A HN 0.241 nan 8.150 nan 0.000 0.453 63 A N -1.136 121.653 122.820 -0.052 0.000 2.557 63 A HA 0.525 4.846 4.320 0.001 0.000 0.292 63 A C -1.697 175.859 177.584 -0.045 0.000 1.139 63 A CA -0.236 51.775 52.037 -0.043 0.000 0.665 63 A CB 0.165 19.141 19.000 -0.041 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.114 121.497 120.400 -0.027 0.000 2.608 64 D HA 0.407 5.047 4.640 0.001 0.000 0.224 64 D C 0.027 176.329 176.300 0.005 0.000 1.123 64 D CA 0.424 54.421 54.000 -0.006 0.000 1.030 64 D CB -0.471 40.337 40.800 0.013 0.000 1.093 64 D HN 0.730 nan 8.370 nan 0.000 0.497 65 V N -0.357 119.534 119.914 -0.038 0.000 3.113 65 V HA 0.659 4.780 4.120 0.001 0.000 0.316 65 V C -0.222 175.792 176.094 -0.132 0.000 1.125 65 V CA -0.815 61.435 62.300 -0.082 0.000 1.026 65 V CB 2.223 33.970 31.823 -0.126 0.000 1.080 65 V HN 0.308 nan 8.190 nan 0.000 0.444 66 H N 0.106 118.840 119.070 -0.559 0.000 2.821 66 H HA 0.555 5.111 4.556 0.000 0.000 0.373 66 H C -1.107 173.892 175.328 -0.549 0.000 1.165 66 H CA -0.735 54.950 56.048 -0.605 0.000 1.154 66 H CB 2.579 31.845 29.762 -0.826 0.000 1.765 66 H HN 0.592 nan 8.280 nan 0.000 0.549 67 I N 2.292 122.765 120.570 -0.161 0.000 2.347 67 I HA 0.001 4.171 4.170 0.001 0.000 0.294 67 I C 1.535 177.752 176.117 0.167 0.000 1.090 67 I CA 0.155 61.431 61.300 -0.040 0.000 1.314 67 I CB 0.943 38.927 38.000 -0.026 0.000 1.423 67 I HN 0.805 nan 8.210 nan 0.000 0.503 68 G N 7.533 116.466 108.800 0.221 0.000 2.453 68 G HA2 -0.099 3.861 3.960 0.001 0.000 0.215 68 G HA3 -0.099 3.861 3.960 0.001 0.000 0.215 68 G C 0.305 175.365 174.900 0.266 0.000 1.201 68 G CA 0.776 46.056 45.100 0.300 0.000 0.784 68 G HN 0.656 nan 8.290 nan 0.000 0.545 69 F N -3.044 116.980 119.950 0.123 0.000 2.741 69 F HA 0.716 5.243 4.527 0.000 0.000 0.311 69 F C -1.539 174.301 175.800 0.067 0.000 1.149 69 F CA -1.596 56.456 58.000 0.087 0.000 0.930 69 F CB 1.515 40.562 39.000 0.078 0.000 1.312 69 F HN 0.055 nan 8.300 nan 0.000 0.450 70 L N 2.149 123.571 121.223 0.332 0.000 2.406 70 L HA 0.504 4.845 4.340 0.001 0.000 0.272 70 L C -1.770 175.253 176.870 0.255 0.000 0.980 70 L CA -0.382 54.573 54.840 0.192 0.000 0.831 70 L CB 1.552 43.660 42.059 0.081 0.000 1.253 70 L HN 0.811 nan 8.230 nan 0.000 0.406 71 D N 4.373 124.924 120.400 0.251 0.000 2.464 71 D HA 0.198 4.838 4.640 0.001 0.000 0.243 71 D C 0.848 177.210 176.300 0.104 0.000 1.104 71 D CA -0.484 53.661 54.000 0.241 0.000 0.883 71 D CB 1.140 42.124 40.800 0.305 0.000 1.050 71 D HN 0.653 nan 8.370 nan 0.000 0.524 72 R N 2.211 122.654 120.500 -0.094 0.000 2.323 72 R HA 0.053 4.393 4.340 0.001 0.000 0.198 72 R C 0.339 176.411 176.300 -0.380 0.000 0.988 72 R CA 0.603 56.536 56.100 -0.277 0.000 1.041 72 R CB -0.218 29.837 30.300 -0.408 0.000 0.926 72 R HN 0.215 nan 8.270 nan 0.000 0.476 73 F N 0.888 120.866 119.950 0.047 0.000 2.298 73 F HA 0.086 4.613 4.527 0.000 0.000 0.282 73 F C 2.712 178.535 175.800 0.037 0.000 1.045 73 F CA 0.838 58.859 58.000 0.036 0.000 1.280 73 F CB -0.408 38.607 39.000 0.024 0.000 1.114 73 F HN 0.084 nan 8.300 nan 0.000 0.546 74 S N -0.406 115.446 115.700 0.253 0.000 2.461 74 S HA 0.270 4.741 4.470 0.001 0.000 0.228 74 S C 1.792 176.462 174.600 0.117 0.000 1.005 74 S CA 0.634 58.927 58.200 0.155 0.000 0.942 74 S CB -0.231 63.053 63.200 0.141 0.000 0.776 74 S HN 0.709 nan 8.310 nan 0.000 0.514 75 G N 0.783 109.651 108.800 0.112 0.000 2.131 75 G HA2 0.001 3.961 3.960 0.001 0.000 0.223 75 G HA3 0.001 3.961 3.960 0.001 0.000 0.223 75 G C 0.138 175.094 174.900 0.094 0.000 0.990 75 G CA -0.093 45.057 45.100 0.084 0.000 0.671 75 G HN 1.205 nan 8.290 nan 0.000 0.521 76 A N -0.492 122.410 122.820 0.136 0.000 2.340 76 A HA 0.862 5.183 4.320 0.001 0.000 0.268 76 A C -0.192 177.458 177.584 0.110 0.000 1.100 76 A CA 0.252 52.381 52.037 0.155 0.000 0.803 76 A CB 1.281 20.447 19.000 0.276 0.000 1.043 76 A HN 1.665 nan 8.150 nan 0.000 0.488 77 L N 2.565 123.788 121.223 -0.000 0.000 2.516 77 L HA 0.618 4.958 4.340 0.001 0.000 0.267 77 L C -1.431 175.282 176.870 -0.262 0.000 0.957 77 L CA -0.172 54.596 54.840 -0.120 0.000 0.860 77 L CB 2.104 44.121 42.059 -0.070 0.000 1.265 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.289 125.879 119.914 -0.541 0.000 2.444 78 V HA 0.566 4.686 4.120 0.001 0.000 0.294 78 V C 0.119 176.056 176.094 -0.262 0.000 1.022 78 V CA -0.423 61.589 62.300 -0.480 0.000 0.850 78 V CB 1.546 32.869 31.823 -0.834 0.000 0.992 78 V HN 0.757 nan 8.190 nan 0.000 0.426 79 I N 3.310 123.807 120.570 -0.122 0.000 2.863 79 I HA 0.906 5.077 4.170 0.001 0.000 0.311 79 I C -0.827 175.315 176.117 0.042 0.000 1.026 79 I CA -0.905 60.346 61.300 -0.082 0.000 1.077 79 I CB 2.255 40.181 38.000 -0.123 0.000 1.262 79 I HN 0.684 nan 8.210 nan 0.000 0.461 80 Y N 1.052 121.341 120.300 -0.018 0.000 2.655 80 Y HA 0.990 5.540 4.550 0.000 0.000 0.336 80 Y C -0.183 175.717 175.900 0.001 0.000 1.154 80 Y CA -0.420 57.670 58.100 -0.016 0.000 1.055 80 Y CB 1.193 39.643 38.460 -0.016 0.000 1.295 80 Y HN 1.114 nan 8.280 nan 0.000 0.465 81 G N 0.278 109.178 108.800 0.167 0.000 2.339 81 G HA2 0.379 4.339 3.960 0.001 0.000 0.275 81 G HA3 0.379 4.339 3.960 0.001 0.000 0.275 81 G C -1.125 173.800 174.900 0.042 0.000 1.323 81 G CA -0.568 44.573 45.100 0.068 0.000 0.927 81 G HN 1.404 nan 8.290 nan 0.000 0.486 82 S N -0.625 115.082 115.700 0.012 0.000 2.576 82 S HA 0.345 4.815 4.470 0.001 0.000 0.272 82 S C 1.642 176.227 174.600 -0.024 0.000 1.352 82 S CA 0.331 58.529 58.200 -0.004 0.000 1.021 82 S CB 1.447 64.646 63.200 -0.003 0.000 0.887 82 S HN 1.485 nan 8.310 nan 0.000 0.542 83 V N 3.091 122.979 119.914 -0.043 0.000 2.332 83 V HA -0.101 4.019 4.120 0.001 0.000 0.248 83 V C 2.711 178.778 176.094 -0.044 0.000 1.055 83 V CA 2.375 64.637 62.300 -0.063 0.000 1.038 83 V CB -1.805 29.970 31.823 -0.080 0.000 0.651 83 V HN 1.063 nan 8.190 nan 0.000 0.450 84 G N -0.629 108.154 108.800 -0.029 0.000 2.402 84 G HA2 -0.144 3.816 3.960 0.001 0.000 0.216 84 G HA3 -0.144 3.816 3.960 0.001 0.000 0.216 84 G C 1.771 176.654 174.900 -0.028 0.000 1.162 84 G CA 0.960 46.045 45.100 -0.025 0.000 0.777 84 G HN 0.601 nan 8.290 nan 0.000 0.539 85 A N 0.186 122.991 122.820 -0.025 0.000 1.877 85 A HA 0.083 4.403 4.320 0.001 0.000 0.216 85 A C 2.589 180.150 177.584 -0.039 0.000 1.186 85 A CA 1.810 53.829 52.037 -0.029 0.000 0.620 85 A CB -0.692 18.295 19.000 -0.023 0.000 0.822 85 A HN 0.246 nan 8.150 nan 0.000 0.443 86 V N 0.083 119.973 119.914 -0.040 0.000 2.407 86 V HA -0.259 3.862 4.120 0.001 0.000 0.248 86 V C 2.512 178.576 176.094 -0.049 0.000 1.055 86 V CA 2.292 64.565 62.300 -0.046 0.000 1.049 86 V CB -0.664 31.136 31.823 -0.039 0.000 0.662 86 V HN 0.769 nan 8.190 nan 0.000 0.455 87 E N 0.084 120.255 120.200 -0.049 0.000 2.072 87 E HA -0.287 4.064 4.350 0.001 0.000 0.191 87 E C 2.186 178.760 176.600 -0.043 0.000 0.985 87 E CA 1.532 57.902 56.400 -0.050 0.000 0.801 87 E CB 0.039 29.711 29.700 -0.048 0.000 0.750 87 E HN 0.672 nan 8.360 nan 0.000 0.452 88 E N 0.608 120.784 120.200 -0.039 0.000 2.047 88 E HA -0.129 4.221 4.350 0.001 0.000 0.191 88 E C 1.802 178.377 176.600 -0.042 0.000 0.987 88 E CA 1.533 57.911 56.400 -0.037 0.000 0.799 88 E CB -0.387 29.293 29.700 -0.033 0.000 0.752 88 E HN 0.295 nan 8.360 nan 0.000 0.449 89 A N 0.965 123.757 122.820 -0.048 0.000 1.892 89 A HA -0.202 4.118 4.320 0.001 0.000 0.218 89 A C 2.377 179.928 177.584 -0.054 0.000 1.188 89 A CA 1.815 53.819 52.037 -0.056 0.000 0.631 89 A CB -0.997 17.964 19.000 -0.066 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.506 120.687 121.223 -0.050 0.000 1.989 90 L HA -0.210 4.130 4.340 0.001 0.000 0.211 90 L C 3.035 179.881 176.870 -0.040 0.000 1.071 90 L CA 1.775 56.588 54.840 -0.045 0.000 0.749 90 L CB -0.632 41.402 42.059 -0.042 0.000 0.890 90 L HN 0.598 nan 8.230 nan 0.000 0.431 91 S N -0.737 114.940 115.700 -0.038 0.000 2.365 91 S HA -0.263 4.207 4.470 0.001 0.000 0.225 91 S C 2.046 176.626 174.600 -0.034 0.000 1.039 91 S CA 1.466 59.647 58.200 -0.032 0.000 1.033 91 S CB -0.187 62.995 63.200 -0.030 0.000 0.887 91 S HN 0.378 nan 8.310 nan 0.000 0.447 92 Q N 0.461 120.238 119.800 -0.039 0.000 2.084 92 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 92 Q C 2.506 178.475 176.000 -0.051 0.000 0.978 92 Q CA 2.024 57.802 55.803 -0.042 0.000 0.844 92 Q CB -1.459 27.253 28.738 -0.043 0.000 0.898 92 Q HN 0.668 nan 8.270 nan 0.000 0.426 93 T N 1.058 115.577 114.554 -0.057 0.000 2.746 93 T HA -0.078 4.273 4.350 0.001 0.000 0.267 93 T C 2.126 176.779 174.700 -0.079 0.000 1.039 93 T CA 1.268 63.324 62.100 -0.073 0.000 1.142 93 T CB -0.210 68.613 68.868 -0.074 0.000 0.866 93 T HN 0.031 nan 8.240 nan 0.000 0.444 94 V N 2.378 122.259 119.914 -0.056 0.000 2.261 94 V HA -0.189 3.931 4.120 0.001 0.000 0.246 94 V C 2.825 178.894 176.094 -0.042 0.000 1.047 94 V CA 2.083 64.357 62.300 -0.044 0.000 1.015 94 V CB -1.071 30.741 31.823 -0.018 0.000 0.642 94 V HN 0.624 nan 8.190 nan 0.000 0.446 95 S N 1.098 116.778 115.700 -0.034 0.000 2.382 95 S HA -0.124 4.346 4.470 0.001 0.000 0.228 95 S C 2.138 176.715 174.600 -0.038 0.000 1.027 95 S CA 1.354 59.538 58.200 -0.026 0.000 0.991 95 S CB -1.161 62.026 63.200 -0.022 0.000 0.823 95 S HN 0.572 nan 8.310 nan 0.000 0.469 96 G N 2.022 110.788 108.800 -0.056 0.000 2.442 96 G HA2 -0.085 3.876 3.960 0.001 0.000 0.219 96 G HA3 -0.085 3.876 3.960 0.001 0.000 0.219 96 G C 1.429 176.270 174.900 -0.098 0.000 1.141 96 G CA 0.974 46.033 45.100 -0.069 0.000 0.763 96 G HN 0.507 nan 8.290 nan 0.000 0.554 97 L N 0.530 121.663 121.223 -0.149 0.000 2.072 97 L HA 0.083 4.423 4.340 0.001 0.000 0.205 97 L C 3.143 179.943 176.870 -0.116 0.000 1.079 97 L CA 0.923 55.598 54.840 -0.275 0.000 0.752 97 L CB -0.546 41.220 42.059 -0.490 0.000 0.906 97 L HN 0.312 nan 8.230 nan 0.000 0.436 98 G N -0.570 108.219 108.800 -0.019 0.000 2.422 98 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 98 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 98 G C 1.748 176.672 174.900 0.040 0.000 1.140 98 G CA 0.392 45.528 45.100 0.060 0.000 0.775 98 G HN 0.217 nan 8.290 nan 0.000 0.545 99 R N -0.281 120.221 120.500 0.005 0.000 2.051 99 R HA 0.192 4.532 4.340 0.001 0.000 0.225 99 R C 2.545 178.848 176.300 0.006 0.000 1.155 99 R CA 0.661 56.762 56.100 0.003 0.000 0.945 99 R CB -0.373 29.920 30.300 -0.011 0.000 0.840 99 R HN 0.322 nan 8.270 nan 0.000 0.432 100 L N 0.402 121.618 121.223 -0.012 0.000 2.093 100 L HA -0.118 4.222 4.340 0.001 0.000 0.208 100 L C 1.615 178.499 176.870 0.023 0.000 1.085 100 L CA 1.106 55.941 54.840 -0.008 0.000 0.755 100 L CB -0.021 42.017 42.059 -0.034 0.000 0.904 100 L HN 0.282 nan 8.230 nan 0.000 0.435 101 L N -1.742 119.513 121.223 0.053 0.000 3.086 101 L HA 0.205 4.545 4.340 0.001 0.000 0.274 101 L C 0.310 177.326 176.870 0.244 0.000 1.184 101 L CA -0.187 54.750 54.840 0.161 0.000 1.002 101 L CB 0.233 42.423 42.059 0.219 0.000 1.383 101 L HN 0.155 nan 8.230 nan 0.000 0.582 102 N N 0.422 119.223 118.700 0.169 0.000 2.738 102 N HA -0.280 4.460 4.740 0.001 0.000 0.249 102 N C -0.387 175.236 175.510 0.188 0.000 1.047 102 N CA 0.526 53.658 53.050 0.137 0.000 0.707 102 N CB -1.444 37.088 38.487 0.075 0.000 0.937 102 N HN 0.363 nan 8.380 nan 0.000 0.545 103 Y N -0.133 120.167 120.300 0.000 0.000 2.357 103 Y HA 0.117 4.667 4.550 0.001 0.000 0.340 103 Y C 1.554 177.456 175.900 0.003 0.000 1.260 103 Y CA -0.096 58.006 58.100 0.002 0.000 1.425 103 Y CB 0.693 39.154 38.460 0.001 0.000 1.326 103 Y HN 0.025 nan 8.280 nan 0.000 0.580 104 T N 4.638 119.238 114.554 0.077 0.000 2.814 104 T HA 0.297 4.647 4.350 0.001 0.000 0.297 104 T C -0.396 174.366 174.700 0.104 0.000 0.956 104 T CA -0.390 61.745 62.100 0.059 0.000 1.123 104 T CB -0.110 68.764 68.868 0.009 0.000 0.902 104 T HN 0.238 nan 8.240 nan 0.000 0.528 105 L N 3.174 124.445 121.223 0.081 0.000 2.347 105 L HA 0.779 5.120 4.340 0.001 0.000 0.268 105 L C 0.579 177.480 176.870 0.052 0.000 1.019 105 L CA -0.703 54.181 54.840 0.074 0.000 0.806 105 L CB 0.984 43.077 42.059 0.057 0.000 1.339 105 L HN 0.840 nan 8.230 nan 0.000 0.463 106 C N -3.039 116.288 119.300 0.045 0.000 3.235 106 C HA 0.735 5.196 4.460 0.001 0.000 0.351 106 C C -0.614 174.394 174.990 0.030 0.000 1.520 106 C CA -0.889 58.151 59.018 0.038 0.000 1.474 106 C CB 1.612 29.378 27.740 0.043 0.000 2.019 106 C HN 0.703 nan 8.230 nan 0.000 0.446 107 E N 0.970 121.188 120.200 0.029 0.000 2.313 107 E HA 0.281 4.632 4.350 0.001 0.000 0.272 107 E C -0.492 176.122 176.600 0.024 0.000 1.038 107 E CA -0.179 56.235 56.400 0.023 0.000 0.863 107 E CB 1.350 31.063 29.700 0.023 0.000 1.060 107 E HN 0.813 nan 8.360 nan 0.000 0.402 108 M N 1.964 121.568 119.600 0.008 0.000 2.233 108 M HA 0.133 4.613 4.480 0.001 0.000 0.350 108 M C -0.360 175.930 176.300 -0.016 0.000 1.176 108 M CA 0.204 55.501 55.300 -0.005 0.000 1.150 108 M CB 0.513 33.099 32.600 -0.024 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.070 116.598 114.554 -0.043 0.000 2.901 109 T HA 0.776 5.126 4.350 0.001 0.000 0.293 109 T C -1.375 173.085 174.700 -0.400 0.000 1.084 109 T CA -1.151 60.899 62.100 -0.084 0.000 1.008 109 T CB 1.906 70.862 68.868 0.147 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.278 120.440 120.400 -0.397 0.000 2.546 110 K HA 0.659 4.979 4.320 0.001 0.000 0.264 110 K C -1.611 174.867 176.600 -0.203 0.000 0.937 110 K CA -0.858 55.161 56.287 -0.446 0.000 0.833 110 K CB 2.140 34.518 32.500 -0.204 0.000 1.378 110 K HN 0.544 nan 8.250 nan 0.000 0.432 111 S N 1.941 117.578 115.700 -0.105 0.000 2.519 111 S HA 0.629 5.100 4.470 0.001 0.000 0.309 111 S C -0.590 174.043 174.600 0.056 0.000 1.100 111 S CA -0.807 57.442 58.200 0.081 0.000 1.059 111 S CB 0.665 64.006 63.200 0.236 0.000 1.008 111 S HN 0.453 nan 8.310 nan 0.000 0.478 112 L N 2.343 123.612 121.223 0.076 0.000 2.371 112 L HA 0.773 5.114 4.340 0.001 0.000 0.262 112 L C -0.165 176.785 176.870 0.135 0.000 1.006 112 L CA -0.861 54.053 54.840 0.123 0.000 0.818 112 L CB 1.418 43.534 42.059 0.094 0.000 1.354 112 L HN 0.551 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.318 120.200 0.197 0.000 2.725 113 E HA 0.000 4.350 4.350 0.001 0.000 0.291 113 E CA 0.000 56.436 56.400 0.060 0.000 0.976 113 E CB 0.000 29.720 29.700 0.034 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440