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_X 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 1.252 121.455 120.200 0.005 0.000 2.272 4 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 4 E C -1.383 175.221 176.600 0.007 0.000 0.877 4 E CA -0.660 55.743 56.400 0.006 0.000 0.755 4 E CB 2.238 31.942 29.700 0.006 0.000 1.192 4 E HN 0.215 nan 8.360 nan 0.000 0.422 5 R N 2.773 123.278 120.500 0.008 0.000 2.295 5 R HA 0.479 4.819 4.340 -0.000 0.000 0.324 5 R C -0.433 175.874 176.300 0.011 0.000 0.968 5 R CA -0.692 55.413 56.100 0.010 0.000 0.837 5 R CB 0.985 31.291 30.300 0.009 0.000 1.133 5 R HN 0.323 nan 8.270 nan 0.000 0.450 6 I N 4.725 125.304 120.570 0.014 0.000 2.509 6 I HA 0.386 4.555 4.170 -0.000 0.000 0.293 6 I C 0.376 176.505 176.117 0.020 0.000 1.020 6 I CA -0.989 60.320 61.300 0.015 0.000 1.088 6 I CB 1.851 39.860 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.177 125.758 120.570 0.017 0.000 2.428 7 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 7 I C 0.006 176.138 176.117 0.025 0.000 1.019 7 I CA -0.371 60.942 61.300 0.021 0.000 1.351 7 I CB 0.691 38.697 38.000 0.010 0.000 1.412 7 I HN 0.463 nan 8.210 nan 0.000 0.513 8 Q N 6.161 125.988 119.800 0.044 0.000 2.337 8 Q HA 0.305 4.645 4.340 -0.000 0.000 0.264 8 Q C -1.206 174.829 176.000 0.058 0.000 1.007 8 Q CA -0.541 55.297 55.803 0.059 0.000 0.727 8 Q CB 1.931 30.723 28.738 0.090 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.281 123.468 120.200 -0.023 0.000 2.166 9 E HA 0.118 4.468 4.350 -0.000 0.000 0.279 9 E C -0.637 175.904 176.600 -0.097 0.000 1.095 9 E CA -0.188 56.122 56.400 -0.150 0.000 0.888 9 E CB 0.202 29.817 29.700 -0.142 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.556 121.505 119.950 -0.002 0.000 2.384 10 F HA 0.538 5.065 4.527 -0.000 0.000 0.338 10 F C -0.035 175.763 175.800 -0.004 0.000 1.103 10 F CA -1.188 56.811 58.000 -0.002 0.000 1.157 10 F CB 0.553 39.553 39.000 0.000 0.000 1.167 10 F HN 0.061 nan 8.300 nan 0.000 0.529 11 V N -0.109 119.918 119.914 0.188 0.000 3.087 11 V HA 0.690 4.809 4.120 -0.000 0.000 0.306 11 V C -2.755 173.400 176.094 0.101 0.000 1.187 11 V CA -2.106 60.263 62.300 0.114 0.000 0.999 11 V CB 1.074 32.911 31.823 0.024 0.000 1.049 11 V HN 0.755 nan 8.190 nan 0.000 0.431 12 P HA 0.507 nan 4.420 nan 0.000 0.271 12 P C 0.358 177.653 177.300 -0.009 0.000 1.216 12 P CA 0.464 63.586 63.100 0.037 0.000 0.776 12 P CB 0.698 32.417 31.700 0.032 0.000 0.881 13 G N 1.613 110.396 108.800 -0.029 0.000 2.580 13 G HA2 0.355 4.315 3.960 -0.000 0.000 0.278 13 G HA3 0.355 4.315 3.960 -0.000 0.000 0.278 13 G C -0.789 174.011 174.900 -0.167 0.000 1.212 13 G CA -0.710 44.342 45.100 -0.080 0.000 0.939 13 G HN 0.414 nan 8.290 nan 0.000 0.513 14 K N 0.660 120.882 120.400 -0.297 0.000 2.389 14 K HA 0.320 4.640 4.320 -0.000 0.000 0.261 14 K C -0.610 175.632 176.600 -0.596 0.000 1.014 14 K CA -0.208 55.662 56.287 -0.695 0.000 0.920 14 K CB 1.471 33.377 32.500 -0.989 0.000 1.149 14 K HN 0.604 nan 8.250 nan 0.000 0.444 15 Q N 1.963 121.590 119.800 -0.288 0.000 2.352 15 Q HA 0.235 4.575 4.340 -0.000 0.000 0.270 15 Q C -1.655 174.462 176.000 0.196 0.000 1.006 15 Q CA -0.705 55.108 55.803 0.016 0.000 0.880 15 Q CB 2.048 30.778 28.738 -0.013 0.000 1.392 15 Q HN 0.298 nan 8.270 nan 0.000 0.401 16 V N 3.918 123.963 119.914 0.217 0.000 2.334 16 V HA 0.210 4.329 4.120 -0.000 0.000 0.267 16 V C 0.626 176.773 176.094 0.088 0.000 1.040 16 V CA -0.034 62.354 62.300 0.146 0.000 0.866 16 V CB 0.860 32.750 31.823 0.112 0.000 1.019 16 V HN 0.997 nan 8.190 nan 0.000 0.468 17 T N 5.338 119.935 114.554 0.071 0.000 2.976 17 T HA 0.213 4.563 4.350 -0.000 0.000 0.257 17 T C 0.223 174.951 174.700 0.048 0.000 1.051 17 T CA 0.897 63.028 62.100 0.051 0.000 1.141 17 T CB -0.050 68.844 68.868 0.043 0.000 0.881 17 T HN 0.550 nan 8.240 nan 0.000 0.461 18 L N -1.822 119.432 121.223 0.052 0.000 2.466 18 L HA 0.922 5.262 4.340 -0.000 0.000 0.258 18 L C -1.531 175.377 176.870 0.063 0.000 0.973 18 L CA -1.801 53.074 54.840 0.057 0.000 0.826 18 L CB 1.690 43.779 42.059 0.051 0.000 1.372 18 L HN -0.147 nan 8.230 nan 0.000 0.409 19 A N 0.669 123.534 122.820 0.076 0.000 2.651 19 A HA 0.688 5.008 4.320 -0.000 0.000 0.290 19 A C -1.573 176.066 177.584 0.091 0.000 1.185 19 A CA -0.202 51.873 52.037 0.062 0.000 0.746 19 A CB 0.014 19.030 19.000 0.026 0.000 1.213 19 A HN 0.966 nan 8.150 nan 0.000 0.429 20 H N 2.082 121.149 119.070 -0.005 0.000 2.538 20 H HA 0.640 5.195 4.556 -0.000 0.000 0.353 20 H C -0.917 174.405 175.328 -0.010 0.000 1.109 20 H CA -0.622 55.424 56.048 -0.003 0.000 1.192 20 H CB 1.389 31.153 29.762 0.005 0.000 1.555 20 H HN 0.585 nan 8.280 nan 0.000 0.518 21 L N 6.924 127.922 121.223 -0.375 0.000 2.295 21 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 21 L C -1.210 175.536 176.870 -0.206 0.000 1.035 21 L CA -0.558 54.153 54.840 -0.215 0.000 0.806 21 L CB 0.627 42.575 42.059 -0.185 0.000 1.214 21 L HN 0.793 nan 8.230 nan 0.000 0.426 22 I N 5.527 126.073 120.570 -0.040 0.000 2.521 22 I HA 0.306 4.476 4.170 -0.000 0.000 0.277 22 I C 0.203 176.283 176.117 -0.061 0.000 1.054 22 I CA -0.434 60.871 61.300 0.008 0.000 1.117 22 I CB 1.657 39.719 38.000 0.104 0.000 1.217 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.038 126.774 122.820 -0.140 0.000 2.363 23 A HA 0.480 4.799 4.320 -0.000 0.000 0.270 23 A C 0.127 177.502 177.584 -0.349 0.000 1.121 23 A CA 0.027 51.833 52.037 -0.385 0.000 0.800 23 A CB -0.299 18.373 19.000 -0.547 0.000 1.052 23 A HN 0.937 nan 8.150 nan 0.000 0.493 24 H N -0.059 119.022 119.070 0.020 0.000 2.765 24 H HA -0.117 4.438 4.556 -0.000 0.000 0.332 24 H C -2.233 173.108 175.328 0.023 0.000 1.180 24 H CA 0.268 56.327 56.048 0.017 0.000 1.142 24 H CB -1.520 28.250 29.762 0.014 0.000 1.576 24 H HN 0.605 nan 8.280 nan 0.000 0.420 25 P HA 0.066 nan 4.420 nan 0.000 0.220 25 P C 1.066 178.402 177.300 0.060 0.000 1.152 25 P CA 1.654 64.791 63.100 0.063 0.000 0.812 25 P CB 0.589 32.314 31.700 0.042 0.000 0.792 26 G N 0.097 108.933 108.800 0.059 0.000 2.692 26 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 26 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 26 G C 0.475 175.391 174.900 0.026 0.000 1.243 26 G CA -0.062 45.063 45.100 0.043 0.000 0.782 26 G HN 0.208 nan 8.290 nan 0.000 0.625 27 E N -0.130 120.080 120.200 0.017 0.000 2.106 27 E HA -0.153 4.196 4.350 -0.000 0.000 0.192 27 E C 2.009 178.613 176.600 0.007 0.000 0.984 27 E CA 1.605 58.009 56.400 0.007 0.000 0.806 27 E CB -0.004 29.698 29.700 0.003 0.000 0.750 27 E HN 0.676 nan 8.360 nan 0.000 0.458 28 E N 0.246 120.453 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 28 E C 2.248 178.857 176.600 0.014 0.000 0.994 28 E CA 1.180 57.587 56.400 0.010 0.000 0.800 28 E CB -0.179 29.527 29.700 0.010 0.000 0.752 28 E HN 0.266 nan 8.360 nan 0.000 0.447 29 L N 0.898 122.133 121.223 0.020 0.000 2.046 29 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 29 L C 2.310 179.198 176.870 0.029 0.000 1.077 29 L CA 2.234 57.091 54.840 0.027 0.000 0.747 29 L CB -0.786 41.294 42.059 0.034 0.000 0.896 29 L HN 0.255 nan 8.230 nan 0.000 0.432 30 A N -0.751 122.082 122.820 0.021 0.000 1.908 30 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 30 A C 2.461 180.051 177.584 0.010 0.000 1.181 30 A CA 2.088 54.133 52.037 0.012 0.000 0.627 30 A CB -0.614 18.381 19.000 -0.009 0.000 0.818 30 A HN 0.492 nan 8.150 nan 0.000 0.445 31 K N -0.537 119.866 120.400 0.005 0.000 2.026 31 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 31 K C 2.035 178.640 176.600 0.009 0.000 1.048 31 K CA 1.432 57.720 56.287 0.002 0.000 0.929 31 K CB -0.083 32.416 32.500 -0.001 0.000 0.713 31 K HN 0.192 nan 8.250 nan 0.000 0.439 32 K N 0.727 121.135 120.400 0.013 0.000 2.032 32 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 32 K C 2.074 178.689 176.600 0.025 0.000 1.048 32 K CA 1.416 57.711 56.287 0.014 0.000 0.927 32 K CB -0.363 32.147 32.500 0.016 0.000 0.712 32 K HN 0.293 nan 8.250 nan 0.000 0.441 33 I N -0.112 120.492 120.570 0.057 0.000 2.546 33 I HA -0.116 4.054 4.170 -0.000 0.000 0.255 33 I C 0.881 177.088 176.117 0.149 0.000 1.163 33 I CA 0.874 62.247 61.300 0.122 0.000 1.457 33 I CB -0.181 37.911 38.000 0.154 0.000 1.092 33 I HN 0.383 nan 8.210 nan 0.000 0.434 34 G N 1.807 110.657 108.800 0.083 0.000 2.255 34 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.239 34 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.239 34 G C -0.026 174.932 174.900 0.096 0.000 1.083 34 G CA 0.135 45.280 45.100 0.074 0.000 0.826 34 G HN 0.354 nan 8.290 nan 0.000 0.493 35 V N -3.750 116.180 119.914 0.026 0.000 3.102 35 V HA 0.973 5.093 4.120 -0.000 0.000 0.312 35 V C -2.209 173.771 176.094 -0.189 0.000 1.135 35 V CA -2.806 59.435 62.300 -0.099 0.000 1.022 35 V CB 1.733 33.506 31.823 -0.084 0.000 1.056 35 V HN 0.082 nan 8.190 nan 0.000 0.436 36 P HA 0.287 nan 4.420 nan 0.000 0.269 36 P C -0.908 176.280 177.300 -0.187 0.000 1.215 36 P CA 0.209 63.133 63.100 -0.293 0.000 0.780 36 P CB 0.338 31.769 31.700 -0.447 0.000 0.898 37 D N 0.925 121.261 120.400 -0.107 0.000 2.354 37 D HA 0.427 5.066 4.640 -0.000 0.000 0.247 37 D C 0.373 176.647 176.300 -0.043 0.000 1.138 37 D CA 0.587 54.553 54.000 -0.056 0.000 0.958 37 D CB 0.261 41.043 40.800 -0.031 0.000 1.144 37 D HN 0.468 nan 8.370 nan 0.000 0.458 38 A N -0.291 122.524 122.820 -0.008 0.000 2.887 38 A HA -0.075 4.245 4.320 -0.000 0.000 0.257 38 A C 0.199 177.790 177.584 0.012 0.000 1.372 38 A CA 1.080 53.125 52.037 0.014 0.000 0.879 38 A CB -2.461 16.544 19.000 0.008 0.000 1.082 38 A HN 1.103 nan 8.150 nan 0.000 0.703 39 V N -4.319 115.595 119.914 -0.000 0.000 2.876 39 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 39 V C 0.478 176.575 176.094 0.004 0.000 1.085 39 V CA -0.609 61.705 62.300 0.023 0.000 0.945 39 V CB 1.419 33.287 31.823 0.076 0.000 1.017 39 V HN 1.961 nan 8.190 nan 0.000 0.428 40 A N 3.743 126.557 122.820 -0.011 0.000 2.327 40 A HA 0.795 5.115 4.320 -0.000 0.000 0.255 40 A C -0.197 177.403 177.584 0.028 0.000 1.099 40 A CA -0.328 51.681 52.037 -0.045 0.000 0.801 40 A CB 0.169 19.121 19.000 -0.081 0.000 1.062 40 A HN 0.992 nan 8.150 nan 0.000 0.496 41 I N -0.229 120.347 120.570 0.011 0.000 2.619 41 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 41 I C 0.329 176.458 176.117 0.020 0.000 1.100 41 I CA -0.430 60.896 61.300 0.043 0.000 1.043 41 I CB 2.413 40.443 38.000 0.051 0.000 1.239 41 I HN 0.758 nan 8.210 nan 0.000 0.420 42 G N 6.884 115.689 108.800 0.009 0.000 2.416 42 G HA2 0.769 4.729 3.960 -0.000 0.000 0.324 42 G HA3 0.769 4.729 3.960 -0.000 0.000 0.324 42 G C -1.014 173.880 174.900 -0.011 0.000 1.194 42 G CA -0.354 44.741 45.100 -0.007 0.000 0.922 42 G HN 0.442 nan 8.290 nan 0.000 0.467 43 I N 2.048 122.636 120.570 0.029 0.000 2.466 43 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 43 I C -0.246 175.892 176.117 0.034 0.000 1.026 43 I CA -0.462 60.853 61.300 0.026 0.000 1.078 43 I CB 2.143 40.183 38.000 0.068 0.000 1.249 43 I HN 0.188 nan 8.210 nan 0.000 0.429 44 M N 5.016 124.622 119.600 0.009 0.000 2.393 44 M HA 0.408 4.888 4.480 -0.000 0.000 0.299 44 M C -0.441 175.880 176.300 0.036 0.000 1.103 44 M CA -0.670 54.643 55.300 0.022 0.000 0.910 44 M CB 2.607 35.207 32.600 0.001 0.000 1.659 44 M HN 0.563 nan 8.290 nan 0.000 0.445 45 T N 2.113 116.696 114.554 0.048 0.000 2.824 45 T HA 0.843 5.193 4.350 -0.000 0.000 0.280 45 T C -0.877 173.864 174.700 0.069 0.000 0.995 45 T CA -0.639 61.496 62.100 0.059 0.000 1.009 45 T CB 0.813 69.715 68.868 0.056 0.000 0.955 45 T HN 0.628 nan 8.240 nan 0.000 0.452 46 L N 2.589 123.859 121.223 0.079 0.000 2.388 46 L HA 0.699 5.039 4.340 -0.000 0.000 0.264 46 L C -0.280 176.657 176.870 0.112 0.000 0.998 46 L CA -0.930 53.977 54.840 0.112 0.000 0.817 46 L CB 2.868 44.987 42.059 0.100 0.000 1.338 46 L HN 0.735 nan 8.230 nan 0.000 0.414 47 T N 1.883 116.518 114.554 0.134 0.000 2.881 47 T HA 0.472 4.822 4.350 -0.000 0.000 0.290 47 T C -2.717 172.022 174.700 0.065 0.000 1.000 47 T CA -1.184 60.962 62.100 0.077 0.000 0.978 47 T CB 2.292 71.177 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 0.275 48 P C 1.175 178.517 177.300 0.070 0.000 1.266 48 P CA -0.298 62.837 63.100 0.057 0.000 0.793 48 P CB 0.488 32.215 31.700 0.045 0.000 1.074 49 G N 0.370 109.199 108.800 0.049 0.000 2.450 49 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 49 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 49 G C 1.130 176.027 174.900 -0.005 0.000 1.130 49 G CA 0.685 45.805 45.100 0.032 0.000 0.760 49 G HN 0.461 nan 8.290 nan 0.000 0.557 50 E N 0.235 120.429 120.200 -0.011 0.000 2.409 50 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 50 E C 2.574 179.173 176.600 -0.002 0.000 1.024 50 E CA 0.836 57.217 56.400 -0.032 0.000 0.861 50 E CB -0.299 29.386 29.700 -0.025 0.000 0.788 50 E HN 0.328 nan 8.360 nan 0.000 0.521 51 T N 0.106 114.685 114.554 0.043 0.000 2.929 51 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 51 T C 1.900 176.594 174.700 -0.011 0.000 1.085 51 T CA 0.966 63.092 62.100 0.044 0.000 1.125 51 T CB -0.190 68.762 68.868 0.139 0.000 0.874 51 T HN 0.300 nan 8.240 nan 0.000 0.494 52 A N 1.600 124.417 122.820 -0.004 0.000 1.972 52 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 52 A C 2.256 179.820 177.584 -0.033 0.000 1.169 52 A CA 1.398 53.426 52.037 -0.015 0.000 0.635 52 A CB -0.648 18.356 19.000 0.007 0.000 0.810 52 A HN 0.519 nan 8.150 nan 0.000 0.446 53 M N -0.754 118.823 119.600 -0.038 0.000 2.200 53 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 53 M C 1.974 178.244 176.300 -0.050 0.000 1.066 53 M CA 1.315 56.589 55.300 -0.043 0.000 1.127 53 M CB -0.487 32.086 32.600 -0.045 0.000 1.379 53 M HN 0.348 nan 8.290 nan 0.000 0.420 54 I N 0.440 120.977 120.570 -0.055 0.000 2.202 54 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 54 I C 2.809 178.872 176.117 -0.090 0.000 1.091 54 I CA 1.191 62.448 61.300 -0.072 0.000 1.368 54 I CB -0.695 37.254 38.000 -0.085 0.000 1.058 54 I HN 0.249 nan 8.210 nan 0.000 0.410 55 A N 1.179 123.941 122.820 -0.097 0.000 1.933 55 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 55 A C 2.448 179.981 177.584 -0.084 0.000 1.175 55 A CA 1.855 53.833 52.037 -0.099 0.000 0.628 55 A CB -1.446 17.499 19.000 -0.091 0.000 0.814 55 A HN 0.465 nan 8.150 nan 0.000 0.444 56 G N -0.018 108.738 108.800 -0.073 0.000 2.446 56 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 56 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 56 G C 1.309 176.161 174.900 -0.080 0.000 1.168 56 G CA 1.548 46.603 45.100 -0.074 0.000 0.771 56 G HN 0.570 nan 8.290 nan 0.000 0.551 57 D N 0.386 120.742 120.400 -0.072 0.000 2.092 57 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 57 D C 2.624 178.879 176.300 -0.075 0.000 0.994 57 D CA 0.952 54.910 54.000 -0.070 0.000 0.828 57 D CB -0.375 40.389 40.800 -0.061 0.000 0.963 57 D HN 0.301 nan 8.370 nan 0.000 0.450 58 L N 0.077 121.253 121.223 -0.078 0.000 1.989 58 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 58 L C 2.701 179.525 176.870 -0.077 0.000 1.071 58 L CA 1.453 56.247 54.840 -0.077 0.000 0.749 58 L CB -0.816 41.191 42.059 -0.086 0.000 0.890 58 L HN 0.111 nan 8.230 nan 0.000 0.431 59 A N 0.098 122.868 122.820 -0.083 0.000 1.902 59 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 59 A C 2.267 179.795 177.584 -0.094 0.000 1.181 59 A CA 1.414 53.400 52.037 -0.085 0.000 0.623 59 A CB -0.752 18.193 19.000 -0.091 0.000 0.818 59 A HN 0.365 nan 8.150 nan 0.000 0.443 60 L N -0.896 120.263 121.223 -0.107 0.000 2.079 60 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 60 L C 2.430 179.241 176.870 -0.100 0.000 1.081 60 L CA 1.803 56.567 54.840 -0.126 0.000 0.752 60 L CB -0.378 41.599 42.059 -0.135 0.000 0.896 60 L HN 0.381 nan 8.230 nan 0.000 0.433 61 K N -0.641 119.711 120.400 -0.081 0.000 2.365 61 K HA 0.045 4.365 4.320 -0.000 0.000 0.197 61 K C 2.000 178.567 176.600 -0.056 0.000 1.042 61 K CA 0.718 56.966 56.287 -0.064 0.000 0.987 61 K CB 0.114 32.580 32.500 -0.057 0.000 0.779 61 K HN 0.248 nan 8.250 nan 0.000 0.484 62 A N 1.095 123.879 122.820 -0.059 0.000 1.984 62 A HA 0.328 4.648 4.320 -0.000 0.000 0.214 62 A C 0.902 178.458 177.584 -0.046 0.000 1.173 62 A CA 0.933 52.940 52.037 -0.050 0.000 0.673 62 A CB 0.199 19.168 19.000 -0.053 0.000 0.830 62 A HN 0.242 nan 8.150 nan 0.000 0.453 63 A N -1.147 121.642 122.820 -0.052 0.000 2.557 63 A HA 0.525 4.845 4.320 -0.000 0.000 0.292 63 A C -1.718 175.839 177.584 -0.045 0.000 1.139 63 A CA -0.228 51.783 52.037 -0.043 0.000 0.665 63 A CB 0.159 19.135 19.000 -0.041 0.000 1.285 63 A HN -0.052 nan 8.150 nan 0.000 0.433 64 D N 1.106 121.491 120.400 -0.026 0.000 2.558 64 D HA 0.413 5.053 4.640 -0.000 0.000 0.221 64 D C 0.013 176.317 176.300 0.007 0.000 1.143 64 D CA 0.402 54.399 54.000 -0.004 0.000 1.010 64 D CB -0.409 40.400 40.800 0.015 0.000 1.068 64 D HN 0.742 nan 8.370 nan 0.000 0.511 65 V N -0.332 119.561 119.914 -0.035 0.000 3.158 65 V HA 0.666 4.786 4.120 -0.000 0.000 0.315 65 V C -0.249 175.768 176.094 -0.129 0.000 1.148 65 V CA -0.798 61.455 62.300 -0.079 0.000 1.042 65 V CB 2.239 33.988 31.823 -0.124 0.000 1.101 65 V HN 0.318 nan 8.190 nan 0.000 0.448 66 H N 0.056 118.796 119.070 -0.551 0.000 2.895 66 H HA 0.556 5.111 4.556 -0.000 0.000 0.373 66 H C -1.148 173.850 175.328 -0.550 0.000 1.174 66 H CA -0.728 54.960 56.048 -0.601 0.000 1.144 66 H CB 2.580 31.853 29.762 -0.815 0.000 1.793 66 H HN 0.592 nan 8.280 nan 0.000 0.551 67 I N 2.218 122.690 120.570 -0.163 0.000 2.363 67 I HA 0.011 4.181 4.170 -0.000 0.000 0.292 67 I C 1.515 177.726 176.117 0.156 0.000 1.075 67 I CA 0.153 61.426 61.300 -0.045 0.000 1.333 67 I CB 1.026 39.009 38.000 -0.028 0.000 1.415 67 I HN 0.804 nan 8.210 nan 0.000 0.502 68 G N 7.483 116.408 108.800 0.209 0.000 2.433 68 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 68 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 68 G C 0.297 175.362 174.900 0.276 0.000 1.186 68 G CA 0.751 46.036 45.100 0.309 0.000 0.779 68 G HN 0.654 nan 8.290 nan 0.000 0.543 69 F N -3.011 117.013 119.950 0.123 0.000 2.741 69 F HA 0.714 5.241 4.527 0.000 0.000 0.311 69 F C -1.566 174.274 175.800 0.067 0.000 1.149 69 F CA -1.607 56.445 58.000 0.087 0.000 0.930 69 F CB 1.493 40.540 39.000 0.078 0.000 1.312 69 F HN 0.047 nan 8.300 nan 0.000 0.450 70 L N 2.146 123.558 121.223 0.314 0.000 2.406 70 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 70 L C -1.768 175.253 176.870 0.251 0.000 0.980 70 L CA -0.385 54.564 54.840 0.182 0.000 0.831 70 L CB 1.570 43.676 42.059 0.077 0.000 1.253 70 L HN 0.813 nan 8.230 nan 0.000 0.406 71 D N 4.372 124.922 120.400 0.249 0.000 2.464 71 D HA 0.196 4.836 4.640 -0.000 0.000 0.243 71 D C 0.866 177.230 176.300 0.107 0.000 1.104 71 D CA -0.483 53.664 54.000 0.245 0.000 0.883 71 D CB 1.136 42.123 40.800 0.312 0.000 1.050 71 D HN 0.654 nan 8.370 nan 0.000 0.524 72 R N 2.200 122.647 120.500 -0.088 0.000 2.323 72 R HA 0.043 4.383 4.340 -0.000 0.000 0.198 72 R C 0.345 176.422 176.300 -0.372 0.000 0.988 72 R CA 0.642 56.578 56.100 -0.273 0.000 1.041 72 R CB -0.224 29.833 30.300 -0.405 0.000 0.926 72 R HN 0.217 nan 8.270 nan 0.000 0.476 73 F N 0.864 120.843 119.950 0.048 0.000 2.298 73 F HA 0.087 4.614 4.527 -0.000 0.000 0.282 73 F C 2.713 178.536 175.800 0.039 0.000 1.045 73 F CA 0.836 58.858 58.000 0.037 0.000 1.280 73 F CB -0.378 38.638 39.000 0.026 0.000 1.114 73 F HN 0.088 nan 8.300 nan 0.000 0.546 74 S N -0.412 115.442 115.700 0.256 0.000 2.461 74 S HA 0.271 4.741 4.470 -0.000 0.000 0.228 74 S C 1.797 176.468 174.600 0.119 0.000 1.005 74 S CA 0.627 58.921 58.200 0.157 0.000 0.942 74 S CB -0.226 63.061 63.200 0.144 0.000 0.776 74 S HN 0.697 nan 8.310 nan 0.000 0.514 75 G N 0.811 109.679 108.800 0.113 0.000 2.131 75 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.223 75 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.223 75 G C 0.140 175.095 174.900 0.092 0.000 0.990 75 G CA -0.080 45.070 45.100 0.084 0.000 0.671 75 G HN 1.212 nan 8.290 nan 0.000 0.521 76 A N -0.506 122.394 122.820 0.134 0.000 2.340 76 A HA 0.868 5.188 4.320 -0.000 0.000 0.268 76 A C -0.190 177.455 177.584 0.101 0.000 1.100 76 A CA 0.248 52.374 52.037 0.149 0.000 0.803 76 A CB 1.291 20.451 19.000 0.268 0.000 1.043 76 A HN 1.681 nan 8.150 nan 0.000 0.488 77 L N 2.563 123.779 121.223 -0.011 0.000 2.516 77 L HA 0.618 4.957 4.340 -0.000 0.000 0.267 77 L C -1.448 175.261 176.870 -0.268 0.000 0.957 77 L CA -0.172 54.591 54.840 -0.129 0.000 0.860 77 L CB 2.084 44.099 42.059 -0.074 0.000 1.265 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.266 125.852 119.914 -0.547 0.000 2.409 78 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 78 V C 0.152 176.089 176.094 -0.261 0.000 1.020 78 V CA -0.419 61.593 62.300 -0.481 0.000 0.848 78 V CB 1.546 32.873 31.823 -0.826 0.000 0.990 78 V HN 0.764 nan 8.190 nan 0.000 0.430 79 I N 3.280 123.777 120.570 -0.122 0.000 3.023 79 I HA 0.914 5.084 4.170 -0.000 0.000 0.312 79 I C -0.853 175.290 176.117 0.044 0.000 1.056 79 I CA -0.923 60.328 61.300 -0.082 0.000 1.033 79 I CB 2.290 40.215 38.000 -0.124 0.000 1.233 79 I HN 0.687 nan 8.210 nan 0.000 0.462 80 Y N 0.871 121.161 120.300 -0.016 0.000 2.655 80 Y HA 0.977 5.527 4.550 -0.000 0.000 0.336 80 Y C -0.244 175.657 175.900 0.002 0.000 1.154 80 Y CA -0.402 57.689 58.100 -0.014 0.000 1.055 80 Y CB 1.150 39.602 38.460 -0.014 0.000 1.295 80 Y HN 1.122 nan 8.280 nan 0.000 0.465 81 G N 0.314 109.219 108.800 0.175 0.000 2.339 81 G HA2 0.394 4.353 3.960 -0.000 0.000 0.275 81 G HA3 0.394 4.353 3.960 -0.000 0.000 0.275 81 G C -1.131 173.796 174.900 0.045 0.000 1.323 81 G CA -0.554 44.590 45.100 0.073 0.000 0.927 81 G HN 1.413 nan 8.290 nan 0.000 0.486 82 S N -0.630 115.079 115.700 0.014 0.000 2.576 82 S HA 0.352 4.822 4.470 -0.000 0.000 0.272 82 S C 1.642 176.228 174.600 -0.023 0.000 1.352 82 S CA 0.324 58.523 58.200 -0.002 0.000 1.021 82 S CB 1.447 64.646 63.200 -0.002 0.000 0.887 82 S HN 1.473 nan 8.310 nan 0.000 0.542 83 V N 3.032 122.920 119.914 -0.042 0.000 2.332 83 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 83 V C 2.714 178.782 176.094 -0.044 0.000 1.055 83 V CA 2.398 64.660 62.300 -0.063 0.000 1.038 83 V CB -1.808 29.966 31.823 -0.081 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.662 108.120 108.800 -0.029 0.000 2.402 84 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 84 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 84 G C 1.771 176.654 174.900 -0.027 0.000 1.162 84 G CA 0.971 46.057 45.100 -0.025 0.000 0.777 84 G HN 0.604 nan 8.290 nan 0.000 0.539 85 A N 0.178 122.983 122.820 -0.025 0.000 1.877 85 A HA 0.083 4.402 4.320 -0.000 0.000 0.216 85 A C 2.596 180.157 177.584 -0.038 0.000 1.186 85 A CA 1.818 53.839 52.037 -0.028 0.000 0.620 85 A CB -0.709 18.278 19.000 -0.022 0.000 0.822 85 A HN 0.246 nan 8.150 nan 0.000 0.443 86 V N 0.100 119.990 119.914 -0.039 0.000 2.343 86 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 86 V C 2.525 178.589 176.094 -0.049 0.000 1.051 86 V CA 2.317 64.590 62.300 -0.045 0.000 1.036 86 V CB -0.683 31.117 31.823 -0.037 0.000 0.654 86 V HN 0.769 nan 8.190 nan 0.000 0.451 87 E N 0.058 120.229 120.200 -0.048 0.000 2.077 87 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 87 E C 2.188 178.762 176.600 -0.043 0.000 0.989 87 E CA 1.621 57.991 56.400 -0.050 0.000 0.800 87 E CB 0.028 29.699 29.700 -0.048 0.000 0.746 87 E HN 0.680 nan 8.360 nan 0.000 0.452 88 E N 0.553 120.729 120.200 -0.039 0.000 2.047 88 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 88 E C 1.808 178.383 176.600 -0.041 0.000 0.987 88 E CA 1.512 57.891 56.400 -0.036 0.000 0.799 88 E CB -0.389 29.292 29.700 -0.032 0.000 0.752 88 E HN 0.294 nan 8.360 nan 0.000 0.449 89 A N 0.987 123.778 122.820 -0.047 0.000 1.892 89 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 89 A C 2.372 179.923 177.584 -0.054 0.000 1.188 89 A CA 1.831 53.834 52.037 -0.055 0.000 0.631 89 A CB -1.002 17.959 19.000 -0.065 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.530 120.663 121.223 -0.050 0.000 1.989 90 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 90 L C 3.033 179.879 176.870 -0.039 0.000 1.071 90 L CA 1.767 56.581 54.840 -0.044 0.000 0.749 90 L CB -0.643 41.391 42.059 -0.041 0.000 0.890 90 L HN 0.598 nan 8.230 nan 0.000 0.431 91 S N -0.704 114.974 115.700 -0.037 0.000 2.359 91 S HA -0.270 4.200 4.470 -0.000 0.000 0.223 91 S C 2.047 176.627 174.600 -0.033 0.000 1.039 91 S CA 1.515 59.697 58.200 -0.031 0.000 1.042 91 S CB -0.204 62.978 63.200 -0.029 0.000 0.915 91 S HN 0.380 nan 8.310 nan 0.000 0.439 92 Q N 0.417 120.195 119.800 -0.038 0.000 2.084 92 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 92 Q C 2.502 178.472 176.000 -0.051 0.000 0.978 92 Q CA 2.024 57.802 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 0.673 nan 8.270 nan 0.000 0.426 93 T N 1.001 115.520 114.554 -0.057 0.000 2.821 93 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 93 T C 2.129 176.782 174.700 -0.079 0.000 1.046 93 T CA 1.207 63.263 62.100 -0.073 0.000 1.139 93 T CB -0.189 68.634 68.868 -0.075 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.416 122.296 119.914 -0.056 0.000 2.261 94 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 94 V C 2.829 178.898 176.094 -0.041 0.000 1.047 94 V CA 2.084 64.358 62.300 -0.043 0.000 1.015 94 V CB -1.071 30.742 31.823 -0.017 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 -0.033 0.000 2.382 95 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 95 S C 2.126 176.703 174.600 -0.038 0.000 1.027 95 S CA 1.367 59.551 58.200 -0.026 0.000 0.991 95 S CB -1.133 62.054 63.200 -0.021 0.000 0.823 95 S HN 0.571 nan 8.310 nan 0.000 0.469 96 G N 1.919 110.686 108.800 -0.056 0.000 2.422 96 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.218 96 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.218 96 G C 1.428 176.270 174.900 -0.098 0.000 1.146 96 G CA 0.899 45.958 45.100 -0.069 0.000 0.769 96 G HN 0.501 nan 8.290 nan 0.000 0.547 97 L N 0.540 121.675 121.223 -0.147 0.000 2.072 97 L HA 0.075 4.414 4.340 -0.000 0.000 0.205 97 L C 3.162 179.965 176.870 -0.112 0.000 1.079 97 L CA 0.962 55.639 54.840 -0.271 0.000 0.752 97 L CB -0.612 41.163 42.059 -0.472 0.000 0.906 97 L HN 0.309 nan 8.230 nan 0.000 0.436 98 G N -0.542 108.249 108.800 -0.016 0.000 2.432 98 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 98 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 98 G C 1.754 176.679 174.900 0.041 0.000 1.135 98 G CA 0.504 45.641 45.100 0.061 0.000 0.767 98 G HN 0.227 nan 8.290 nan 0.000 0.550 99 R N -0.329 120.174 120.500 0.006 0.000 2.051 99 R HA 0.203 4.542 4.340 -0.000 0.000 0.225 99 R C 2.558 178.862 176.300 0.007 0.000 1.155 99 R CA 0.611 56.713 56.100 0.004 0.000 0.945 99 R CB -0.360 29.933 30.300 -0.011 0.000 0.840 99 R HN 0.326 nan 8.270 nan 0.000 0.432 100 L N 0.416 121.632 121.223 -0.011 0.000 2.093 100 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 100 L C 1.621 178.505 176.870 0.024 0.000 1.085 100 L CA 1.107 55.943 54.840 -0.007 0.000 0.755 100 L CB -0.017 42.022 42.059 -0.034 0.000 0.904 100 L HN 0.277 nan 8.230 nan 0.000 0.435 101 L N -1.685 119.570 121.223 0.053 0.000 2.966 101 L HA 0.203 4.542 4.340 -0.000 0.000 0.262 101 L C 0.317 177.334 176.870 0.245 0.000 1.165 101 L CA -0.187 54.750 54.840 0.162 0.000 0.978 101 L CB 0.213 42.401 42.059 0.216 0.000 1.337 101 L HN 0.163 nan 8.230 nan 0.000 0.563 102 N N 0.450 119.251 118.700 0.168 0.000 2.725 102 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 102 N C -0.398 175.224 175.510 0.187 0.000 1.031 102 N CA 0.527 53.659 53.050 0.136 0.000 0.720 102 N CB -1.438 37.093 38.487 0.074 0.000 0.930 102 N HN 0.362 nan 8.380 nan 0.000 0.543 103 Y N -0.108 120.192 120.300 -0.000 0.000 2.357 103 Y HA 0.113 4.663 4.550 -0.000 0.000 0.340 103 Y C 1.559 177.461 175.900 0.003 0.000 1.260 103 Y CA -0.115 57.986 58.100 0.002 0.000 1.425 103 Y CB 0.697 39.157 38.460 0.001 0.000 1.326 103 Y HN 0.029 nan 8.280 nan 0.000 0.580 104 T N 4.739 119.337 114.554 0.073 0.000 2.834 104 T HA 0.279 4.629 4.350 -0.000 0.000 0.298 104 T C -0.369 174.394 174.700 0.105 0.000 0.966 104 T CA -0.355 61.780 62.100 0.058 0.000 1.141 104 T CB -0.101 68.772 68.868 0.007 0.000 0.905 104 T HN 0.241 nan 8.240 nan 0.000 0.535 105 L N 3.145 124.417 121.223 0.081 0.000 2.347 105 L HA 0.780 5.120 4.340 -0.000 0.000 0.268 105 L C 0.564 177.465 176.870 0.052 0.000 1.019 105 L CA -0.700 54.185 54.840 0.075 0.000 0.806 105 L CB 0.983 43.077 42.059 0.058 0.000 1.339 105 L HN 0.845 nan 8.230 nan 0.000 0.463 106 C N -3.100 116.227 119.300 0.045 0.000 3.235 106 C HA 0.735 5.195 4.460 -0.000 0.000 0.351 106 C C -0.626 174.382 174.990 0.030 0.000 1.520 106 C CA -0.896 58.145 59.018 0.038 0.000 1.474 106 C CB 1.588 29.354 27.740 0.044 0.000 2.019 106 C HN 0.697 nan 8.230 nan 0.000 0.446 107 E N 0.952 121.170 120.200 0.030 0.000 2.313 107 E HA 0.281 4.630 4.350 -0.000 0.000 0.272 107 E C -0.484 176.131 176.600 0.026 0.000 1.038 107 E CA -0.185 56.230 56.400 0.024 0.000 0.863 107 E CB 1.325 31.040 29.700 0.024 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 1.977 121.584 119.600 0.010 0.000 2.233 108 M HA 0.125 4.605 4.480 -0.000 0.000 0.350 108 M C -0.344 175.950 176.300 -0.010 0.000 1.176 108 M CA 0.207 55.506 55.300 -0.002 0.000 1.150 108 M CB 0.495 33.082 32.600 -0.022 0.000 1.530 108 M HN 0.543 nan 8.290 nan 0.000 0.459 109 T N 2.133 116.669 114.554 -0.030 0.000 2.901 109 T HA 0.776 5.126 4.350 -0.000 0.000 0.293 109 T C -1.346 173.121 174.700 -0.388 0.000 1.084 109 T CA -1.147 60.913 62.100 -0.067 0.000 1.008 109 T CB 1.895 70.868 68.868 0.174 0.000 1.170 109 T HN 0.721 nan 8.240 nan 0.000 0.509 110 K N 0.296 120.461 120.400 -0.392 0.000 2.527 110 K HA 0.660 4.980 4.320 -0.000 0.000 0.260 110 K C -1.600 174.873 176.600 -0.211 0.000 0.937 110 K CA -0.864 55.153 56.287 -0.450 0.000 0.826 110 K CB 2.151 34.527 32.500 -0.206 0.000 1.359 110 K HN 0.543 nan 8.250 nan 0.000 0.434 111 S N 1.948 117.577 115.700 -0.118 0.000 2.519 111 S HA 0.623 5.092 4.470 -0.000 0.000 0.309 111 S C -0.583 174.047 174.600 0.050 0.000 1.100 111 S CA -0.810 57.434 58.200 0.072 0.000 1.059 111 S CB 0.655 63.990 63.200 0.225 0.000 1.008 111 S HN 0.454 nan 8.310 nan 0.000 0.478 112 L N 2.328 123.594 121.223 0.072 0.000 2.354 112 L HA 0.775 5.115 4.340 -0.000 0.000 0.264 112 L C -0.150 176.800 176.870 0.134 0.000 1.008 112 L CA -0.869 54.043 54.840 0.120 0.000 0.819 112 L CB 1.382 43.496 42.059 0.092 0.000 1.339 112 L HN 0.549 nan 8.230 nan 0.000 0.420 113 E N 0.000 120.320 120.200 0.200 0.000 2.725 113 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 113 E CA 0.000 56.438 56.400 0.064 0.000 0.976 113 E CB 0.000 29.722 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440