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_l 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 1.250 121.453 120.200 0.005 0.000 2.272 4 E HA 0.361 4.711 4.350 0.000 0.000 0.269 4 E C -1.379 175.226 176.600 0.007 0.000 0.877 4 E CA -0.663 55.740 56.400 0.006 0.000 0.755 4 E CB 2.222 31.926 29.700 0.006 0.000 1.192 4 E HN 0.214 nan 8.360 nan 0.000 0.422 5 R N 2.798 123.303 120.500 0.008 0.000 2.295 5 R HA 0.477 4.817 4.340 0.000 0.000 0.324 5 R C -0.429 175.877 176.300 0.011 0.000 0.968 5 R CA -0.681 55.425 56.100 0.010 0.000 0.837 5 R CB 0.968 31.274 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.726 125.304 120.570 0.014 0.000 2.509 6 I HA 0.387 4.557 4.170 0.000 0.000 0.293 6 I C 0.373 176.503 176.117 0.021 0.000 1.020 6 I CA -0.987 60.322 61.300 0.015 0.000 1.088 6 I CB 1.854 39.863 38.000 0.016 0.000 1.267 6 I HN 0.533 nan 8.210 nan 0.000 0.430 7 I N 5.136 125.716 120.570 0.018 0.000 2.428 7 I HA 0.235 4.405 4.170 0.000 0.000 0.289 7 I C 0.006 176.138 176.117 0.026 0.000 1.019 7 I CA -0.369 60.944 61.300 0.022 0.000 1.351 7 I CB 0.696 38.702 38.000 0.010 0.000 1.412 7 I HN 0.462 nan 8.210 nan 0.000 0.513 8 Q N 6.150 125.977 119.800 0.046 0.000 2.337 8 Q HA 0.307 4.647 4.340 0.000 0.000 0.264 8 Q C -1.212 174.824 176.000 0.061 0.000 1.007 8 Q CA -0.545 55.294 55.803 0.061 0.000 0.727 8 Q CB 1.961 30.754 28.738 0.092 0.000 1.256 8 Q HN 0.522 nan 8.270 nan 0.000 0.467 9 E N 3.278 123.466 120.200 -0.019 0.000 2.166 9 E HA 0.122 4.472 4.350 0.000 0.000 0.279 9 E C -0.641 175.903 176.600 -0.093 0.000 1.095 9 E CA -0.194 56.119 56.400 -0.144 0.000 0.888 9 E CB 0.220 29.837 29.700 -0.139 0.000 1.041 9 E HN 0.354 nan 8.360 nan 0.000 0.414 10 F N 1.571 121.520 119.950 -0.002 0.000 2.384 10 F HA 0.544 5.071 4.527 0.000 0.000 0.338 10 F C -0.050 175.748 175.800 -0.004 0.000 1.103 10 F CA -1.179 56.820 58.000 -0.002 0.000 1.157 10 F CB 0.567 39.567 39.000 0.000 0.000 1.167 10 F HN 0.063 nan 8.300 nan 0.000 0.529 11 V N -0.108 119.920 119.914 0.190 0.000 3.087 11 V HA 0.688 4.808 4.120 0.000 0.000 0.306 11 V C -2.765 173.391 176.094 0.103 0.000 1.187 11 V CA -2.098 60.270 62.300 0.113 0.000 0.999 11 V CB 1.065 32.901 31.823 0.023 0.000 1.049 11 V HN 0.756 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 0.472 63.594 63.100 0.038 0.000 0.776 12 P CB 0.699 32.418 31.700 0.032 0.000 0.881 13 G N 1.634 110.416 108.800 -0.029 0.000 2.580 13 G HA2 0.362 4.322 3.960 0.000 0.000 0.278 13 G HA3 0.362 4.322 3.960 0.000 0.000 0.278 13 G C -0.795 174.004 174.900 -0.169 0.000 1.212 13 G CA -0.706 44.346 45.100 -0.081 0.000 0.939 13 G HN 0.415 nan 8.290 nan 0.000 0.513 14 K N 0.635 120.856 120.400 -0.299 0.000 2.449 14 K HA 0.327 4.647 4.320 0.000 0.000 0.257 14 K C -0.649 175.586 176.600 -0.608 0.000 0.989 14 K CA -0.226 55.639 56.287 -0.704 0.000 0.916 14 K CB 1.530 33.434 32.500 -0.993 0.000 1.136 14 K HN 0.606 nan 8.250 nan 0.000 0.439 15 Q N 1.974 121.592 119.800 -0.303 0.000 2.352 15 Q HA 0.226 4.566 4.340 0.000 0.000 0.270 15 Q C -1.652 174.466 176.000 0.196 0.000 1.006 15 Q CA -0.694 55.115 55.803 0.010 0.000 0.880 15 Q CB 2.030 30.759 28.738 -0.015 0.000 1.392 15 Q HN 0.302 nan 8.270 nan 0.000 0.401 16 V N 3.964 124.011 119.914 0.222 0.000 2.334 16 V HA 0.201 4.321 4.120 0.000 0.000 0.267 16 V C 0.656 176.804 176.094 0.089 0.000 1.040 16 V CA 0.000 62.389 62.300 0.147 0.000 0.866 16 V CB 0.845 32.736 31.823 0.114 0.000 1.019 16 V HN 0.997 nan 8.190 nan 0.000 0.468 17 T N 5.370 119.967 114.554 0.072 0.000 2.937 17 T HA 0.205 4.556 4.350 0.000 0.000 0.260 17 T C 0.227 174.956 174.700 0.049 0.000 1.051 17 T CA 0.911 63.042 62.100 0.052 0.000 1.141 17 T CB -0.058 68.836 68.868 0.043 0.000 0.879 17 T HN 0.552 nan 8.240 nan 0.000 0.459 18 L N -1.824 119.431 121.223 0.053 0.000 2.466 18 L HA 0.919 5.259 4.340 0.000 0.000 0.258 18 L C -1.511 175.398 176.870 0.064 0.000 0.973 18 L CA -1.805 53.070 54.840 0.059 0.000 0.826 18 L CB 1.681 43.772 42.059 0.053 0.000 1.372 18 L HN -0.147 nan 8.230 nan 0.000 0.409 19 A N 0.703 123.569 122.820 0.076 0.000 2.651 19 A HA 0.689 5.010 4.320 0.000 0.000 0.290 19 A C -1.543 176.094 177.584 0.089 0.000 1.185 19 A CA -0.207 51.867 52.037 0.062 0.000 0.746 19 A CB -0.002 19.014 19.000 0.027 0.000 1.213 19 A HN 0.963 nan 8.150 nan 0.000 0.429 20 H N 2.077 121.145 119.070 -0.005 0.000 2.538 20 H HA 0.640 5.196 4.556 0.000 0.000 0.353 20 H C -0.907 174.415 175.328 -0.009 0.000 1.109 20 H CA -0.626 55.420 56.048 -0.003 0.000 1.192 20 H CB 1.387 31.152 29.762 0.005 0.000 1.555 20 H HN 0.581 nan 8.280 nan 0.000 0.518 21 L N 6.962 127.965 121.223 -0.367 0.000 2.295 21 L HA 0.471 4.811 4.340 0.000 0.000 0.285 21 L C -1.222 175.532 176.870 -0.194 0.000 1.035 21 L CA -0.562 54.153 54.840 -0.208 0.000 0.806 21 L CB 0.624 42.574 42.059 -0.181 0.000 1.214 21 L HN 0.791 nan 8.230 nan 0.000 0.426 22 I N 5.542 126.094 120.570 -0.031 0.000 2.495 22 I HA 0.311 4.481 4.170 0.000 0.000 0.277 22 I C 0.231 176.313 176.117 -0.059 0.000 1.045 22 I CA -0.432 60.876 61.300 0.013 0.000 1.135 22 I CB 1.658 39.722 38.000 0.107 0.000 1.241 22 I HN 0.727 nan 8.210 nan 0.000 0.469 23 A N 4.070 126.806 122.820 -0.139 0.000 2.363 23 A HA 0.475 4.795 4.320 0.000 0.000 0.270 23 A C 0.120 177.495 177.584 -0.348 0.000 1.121 23 A CA 0.028 51.836 52.037 -0.381 0.000 0.800 23 A CB -0.306 18.370 19.000 -0.541 0.000 1.052 23 A HN 0.938 nan 8.150 nan 0.000 0.493 24 H N -0.059 119.023 119.070 0.020 0.000 2.847 24 H HA -0.117 4.439 4.556 0.000 0.000 0.336 24 H C -2.246 173.096 175.328 0.023 0.000 1.221 24 H CA 0.266 56.325 56.048 0.018 0.000 1.162 24 H CB -1.525 28.245 29.762 0.014 0.000 1.566 24 H HN 0.605 nan 8.280 nan 0.000 0.430 25 P HA 0.069 nan 4.420 nan 0.000 0.220 25 P C 1.057 178.393 177.300 0.060 0.000 1.152 25 P CA 1.647 64.785 63.100 0.063 0.000 0.812 25 P CB 0.594 32.319 31.700 0.041 0.000 0.792 26 G N 0.111 108.947 108.800 0.060 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 0.472 175.388 174.900 0.026 0.000 1.243 26 G CA -0.063 45.063 45.100 0.043 0.000 0.782 26 G HN 0.209 nan 8.290 nan 0.000 0.625 27 E N -0.123 120.088 120.200 0.017 0.000 2.106 27 E HA -0.150 4.200 4.350 0.000 0.000 0.192 27 E C 2.004 178.608 176.600 0.007 0.000 0.984 27 E CA 1.591 57.996 56.400 0.007 0.000 0.806 27 E CB -0.002 29.700 29.700 0.003 0.000 0.750 27 E HN 0.676 nan 8.360 nan 0.000 0.458 28 E N 0.251 120.458 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 0.000 0.000 0.193 28 E C 2.246 178.854 176.600 0.014 0.000 0.994 28 E CA 1.183 57.589 56.400 0.010 0.000 0.800 28 E CB -0.181 29.526 29.700 0.010 0.000 0.752 28 E HN 0.267 nan 8.360 nan 0.000 0.447 29 L N 0.912 122.147 121.223 0.020 0.000 2.046 29 L HA -0.098 4.242 4.340 0.000 0.000 0.208 29 L C 2.317 179.205 176.870 0.029 0.000 1.077 29 L CA 2.239 57.095 54.840 0.026 0.000 0.747 29 L CB -0.797 41.282 42.059 0.033 0.000 0.896 29 L HN 0.258 nan 8.230 nan 0.000 0.432 30 A N -0.732 122.101 122.820 0.021 0.000 1.908 30 A HA -0.291 4.029 4.320 0.000 0.000 0.218 30 A C 2.463 180.053 177.584 0.009 0.000 1.181 30 A CA 2.126 54.169 52.037 0.011 0.000 0.627 30 A CB -0.629 18.365 19.000 -0.010 0.000 0.818 30 A HN 0.493 nan 8.150 nan 0.000 0.445 31 K N -0.569 119.834 120.400 0.005 0.000 2.026 31 K HA -0.167 4.153 4.320 0.000 0.000 0.208 31 K C 2.041 178.647 176.600 0.009 0.000 1.048 31 K CA 1.449 57.737 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 0.194 nan 8.250 nan 0.000 0.439 32 K N 0.728 121.136 120.400 0.013 0.000 2.032 32 K HA -0.144 4.177 4.320 0.000 0.000 0.209 32 K C 2.074 178.690 176.600 0.027 0.000 1.048 32 K CA 1.409 57.704 56.287 0.014 0.000 0.927 32 K CB -0.362 32.148 32.500 0.017 0.000 0.712 32 K HN 0.294 nan 8.250 nan 0.000 0.441 33 I N -0.102 120.503 120.570 0.057 0.000 2.546 33 I HA -0.118 4.052 4.170 0.000 0.000 0.255 33 I C 0.885 177.092 176.117 0.151 0.000 1.163 33 I CA 0.883 62.257 61.300 0.123 0.000 1.457 33 I CB -0.188 37.903 38.000 0.151 0.000 1.092 33 I HN 0.384 nan 8.210 nan 0.000 0.434 34 G N 1.801 110.651 108.800 0.084 0.000 2.255 34 G HA2 -0.158 3.803 3.960 0.000 0.000 0.239 34 G HA3 -0.158 3.803 3.960 0.000 0.000 0.239 34 G C -0.018 174.938 174.900 0.092 0.000 1.083 34 G CA 0.146 45.291 45.100 0.074 0.000 0.826 34 G HN 0.356 nan 8.290 nan 0.000 0.493 35 V N -3.775 116.152 119.914 0.021 0.000 3.102 35 V HA 0.971 5.091 4.120 0.000 0.000 0.312 35 V C -2.219 173.759 176.094 -0.194 0.000 1.135 35 V CA -2.827 59.408 62.300 -0.108 0.000 1.022 35 V CB 1.738 33.503 31.823 -0.096 0.000 1.056 35 V HN 0.078 nan 8.190 nan 0.000 0.436 36 P HA 0.279 nan 4.420 nan 0.000 0.269 36 P C -0.892 176.296 177.300 -0.185 0.000 1.215 36 P CA 0.228 63.152 63.100 -0.294 0.000 0.780 36 P CB 0.332 31.765 31.700 -0.444 0.000 0.898 37 D N 1.089 121.427 120.400 -0.105 0.000 2.383 37 D HA 0.421 5.061 4.640 0.000 0.000 0.248 37 D C 0.382 176.658 176.300 -0.041 0.000 1.170 37 D CA 0.592 54.559 54.000 -0.054 0.000 0.977 37 D CB 0.253 41.035 40.800 -0.029 0.000 1.120 37 D HN 0.467 nan 8.370 nan 0.000 0.481 38 A N -0.300 122.516 122.820 -0.006 0.000 2.887 38 A HA -0.072 4.248 4.320 0.000 0.000 0.257 38 A C 0.197 177.790 177.584 0.015 0.000 1.372 38 A CA 1.080 53.126 52.037 0.016 0.000 0.879 38 A CB -2.460 16.546 19.000 0.010 0.000 1.082 38 A HN 1.114 nan 8.150 nan 0.000 0.703 39 V N -4.363 115.552 119.914 0.003 0.000 2.876 39 V HA 0.988 5.108 4.120 0.000 0.000 0.312 39 V C 0.477 176.575 176.094 0.006 0.000 1.085 39 V CA -0.601 61.715 62.300 0.026 0.000 0.945 39 V CB 1.408 33.280 31.823 0.082 0.000 1.017 39 V HN 1.963 nan 8.190 nan 0.000 0.428 40 A N 3.740 126.554 122.820 -0.010 0.000 2.366 40 A HA 0.798 5.118 4.320 0.000 0.000 0.250 40 A C -0.191 177.409 177.584 0.027 0.000 1.099 40 A CA -0.323 51.687 52.037 -0.045 0.000 0.794 40 A CB 0.171 19.122 19.000 -0.081 0.000 1.056 40 A HN 1.003 nan 8.150 nan 0.000 0.499 41 I N -0.320 120.257 120.570 0.011 0.000 2.656 41 I HA 0.478 4.649 4.170 0.000 0.000 0.292 41 I C 0.297 176.427 176.117 0.021 0.000 1.144 41 I CA -0.419 60.907 61.300 0.042 0.000 1.038 41 I CB 2.421 40.450 38.000 0.050 0.000 1.244 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.898 115.703 108.800 0.009 0.000 2.416 42 G HA2 0.769 4.730 3.960 0.000 0.000 0.324 42 G HA3 0.769 4.730 3.960 0.000 0.000 0.324 42 G C -1.022 173.872 174.900 -0.011 0.000 1.194 42 G CA -0.354 44.742 45.100 -0.007 0.000 0.922 42 G HN 0.439 nan 8.290 nan 0.000 0.467 43 I N 2.080 122.668 120.570 0.030 0.000 2.436 43 I HA 0.429 4.599 4.170 0.000 0.000 0.289 43 I C -0.236 175.902 176.117 0.036 0.000 1.010 43 I CA -0.463 60.853 61.300 0.027 0.000 1.098 43 I CB 2.133 40.173 38.000 0.067 0.000 1.266 43 I HN 0.184 nan 8.210 nan 0.000 0.434 44 M N 5.046 124.653 119.600 0.012 0.000 2.393 44 M HA 0.397 4.877 4.480 0.000 0.000 0.299 44 M C -0.425 175.898 176.300 0.039 0.000 1.103 44 M CA -0.670 54.645 55.300 0.024 0.000 0.910 44 M CB 2.589 35.191 32.600 0.004 0.000 1.659 44 M HN 0.564 nan 8.290 nan 0.000 0.445 45 T N 2.184 116.768 114.554 0.051 0.000 2.824 45 T HA 0.843 5.193 4.350 0.000 0.000 0.280 45 T C -0.855 173.888 174.700 0.070 0.000 0.995 45 T CA -0.629 61.508 62.100 0.061 0.000 1.009 45 T CB 0.801 69.703 68.868 0.057 0.000 0.955 45 T HN 0.626 nan 8.240 nan 0.000 0.452 46 L N 2.558 123.830 121.223 0.081 0.000 2.409 46 L HA 0.696 5.036 4.340 0.000 0.000 0.262 46 L C -0.286 176.651 176.870 0.112 0.000 0.992 46 L CA -0.929 53.979 54.840 0.113 0.000 0.817 46 L CB 2.874 44.995 42.059 0.103 0.000 1.350 46 L HN 0.733 nan 8.230 nan 0.000 0.411 47 T N 1.856 116.490 114.554 0.133 0.000 2.879 47 T HA 0.474 4.824 4.350 0.000 0.000 0.290 47 T C -2.719 172.018 174.700 0.061 0.000 0.993 47 T CA -1.178 60.967 62.100 0.076 0.000 0.975 47 T CB 2.306 71.190 68.868 0.028 0.000 0.981 47 T HN 0.282 nan 8.240 nan 0.000 0.439 48 P HA 0.220 nan 4.420 nan 0.000 0.275 48 P C 1.167 178.509 177.300 0.070 0.000 1.266 48 P CA -0.292 62.842 63.100 0.057 0.000 0.793 48 P CB 0.479 32.206 31.700 0.044 0.000 1.074 49 G N 0.296 109.125 108.800 0.049 0.000 2.450 49 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 49 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 49 G C 1.135 176.033 174.900 -0.002 0.000 1.130 49 G CA 0.654 45.775 45.100 0.034 0.000 0.760 49 G HN 0.456 nan 8.290 nan 0.000 0.557 50 E N 0.299 120.493 120.200 -0.011 0.000 2.409 50 E HA -0.000 4.350 4.350 0.000 0.000 0.198 50 E C 2.584 179.184 176.600 -0.000 0.000 1.024 50 E CA 0.895 57.276 56.400 -0.031 0.000 0.861 50 E CB -0.337 29.348 29.700 -0.025 0.000 0.788 50 E HN 0.330 nan 8.360 nan 0.000 0.521 51 T N 0.139 114.720 114.554 0.045 0.000 2.929 51 T HA -0.158 4.192 4.350 0.000 0.000 0.271 51 T C 1.898 176.594 174.700 -0.008 0.000 1.085 51 T CA 0.985 63.113 62.100 0.046 0.000 1.125 51 T CB -0.208 68.745 68.868 0.142 0.000 0.874 51 T HN 0.304 nan 8.240 nan 0.000 0.494 52 A N 1.615 124.434 122.820 -0.001 0.000 1.972 52 A HA -0.069 4.251 4.320 0.000 0.000 0.219 52 A C 2.266 179.832 177.584 -0.029 0.000 1.169 52 A CA 1.412 53.443 52.037 -0.010 0.000 0.635 52 A CB -0.645 18.362 19.000 0.012 0.000 0.810 52 A HN 0.520 nan 8.150 nan 0.000 0.446 53 M N -0.715 118.864 119.600 -0.035 0.000 2.200 53 M HA -0.013 4.467 4.480 0.000 0.000 0.265 53 M C 1.985 178.256 176.300 -0.048 0.000 1.066 53 M CA 1.355 56.631 55.300 -0.040 0.000 1.127 53 M CB -0.508 32.067 32.600 -0.042 0.000 1.379 53 M HN 0.347 nan 8.290 nan 0.000 0.420 54 I N 0.431 120.969 120.570 -0.053 0.000 2.202 54 I HA -0.209 3.961 4.170 0.000 0.000 0.242 54 I C 2.804 178.869 176.117 -0.087 0.000 1.091 54 I CA 1.198 62.456 61.300 -0.070 0.000 1.368 54 I CB -0.684 37.266 38.000 -0.084 0.000 1.058 54 I HN 0.253 nan 8.210 nan 0.000 0.410 55 A N 1.148 123.912 122.820 -0.093 0.000 1.933 55 A HA -0.102 4.218 4.320 0.000 0.000 0.218 55 A C 2.447 179.983 177.584 -0.081 0.000 1.175 55 A CA 1.801 53.781 52.037 -0.096 0.000 0.628 55 A CB -1.429 17.519 19.000 -0.087 0.000 0.814 55 A HN 0.462 nan 8.150 nan 0.000 0.444 56 G N 0.030 108.788 108.800 -0.069 0.000 2.476 56 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 56 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 56 G C 1.311 176.165 174.900 -0.077 0.000 1.164 56 G CA 1.562 46.619 45.100 -0.071 0.000 0.768 56 G HN 0.568 nan 8.290 nan 0.000 0.560 57 D N 0.372 120.730 120.400 -0.070 0.000 2.092 57 D HA -0.114 4.526 4.640 0.000 0.000 0.193 57 D C 2.631 178.887 176.300 -0.073 0.000 0.994 57 D CA 0.957 54.916 54.000 -0.069 0.000 0.828 57 D CB -0.374 40.390 40.800 -0.060 0.000 0.963 57 D HN 0.304 nan 8.370 nan 0.000 0.450 58 L N 0.090 121.267 121.223 -0.076 0.000 1.990 58 L HA -0.203 4.137 4.340 0.000 0.000 0.213 58 L C 2.705 179.530 176.870 -0.075 0.000 1.072 58 L CA 1.464 56.259 54.840 -0.075 0.000 0.755 58 L CB -0.827 41.182 42.059 -0.084 0.000 0.889 58 L HN 0.109 nan 8.230 nan 0.000 0.432 59 A N 0.101 122.872 122.820 -0.081 0.000 1.902 59 A HA -0.174 4.146 4.320 0.000 0.000 0.217 59 A C 2.269 179.798 177.584 -0.093 0.000 1.181 59 A CA 1.441 53.428 52.037 -0.084 0.000 0.623 59 A CB -0.759 18.188 19.000 -0.089 0.000 0.818 59 A HN 0.367 nan 8.150 nan 0.000 0.443 60 L N -0.920 120.239 121.223 -0.106 0.000 2.079 60 L HA -0.220 4.120 4.340 0.000 0.000 0.210 60 L C 2.442 179.253 176.870 -0.099 0.000 1.081 60 L CA 1.812 56.577 54.840 -0.124 0.000 0.752 60 L CB -0.383 41.595 42.059 -0.134 0.000 0.896 60 L HN 0.385 nan 8.230 nan 0.000 0.433 61 K N -0.621 119.731 120.400 -0.080 0.000 2.365 61 K HA 0.043 4.363 4.320 0.000 0.000 0.197 61 K C 2.020 178.587 176.600 -0.055 0.000 1.042 61 K CA 0.732 56.980 56.287 -0.064 0.000 0.987 61 K CB 0.102 32.568 32.500 -0.056 0.000 0.779 61 K HN 0.245 nan 8.250 nan 0.000 0.484 62 A N 1.120 123.905 122.820 -0.059 0.000 1.975 62 A HA 0.313 4.633 4.320 0.000 0.000 0.215 62 A C 0.928 178.485 177.584 -0.045 0.000 1.170 62 A CA 0.980 52.987 52.037 -0.050 0.000 0.656 62 A CB 0.173 19.142 19.000 -0.052 0.000 0.821 62 A HN 0.248 nan 8.150 nan 0.000 0.449 63 A N -1.162 121.627 122.820 -0.051 0.000 2.515 63 A HA 0.529 4.849 4.320 0.000 0.000 0.299 63 A C -1.704 175.853 177.584 -0.045 0.000 1.179 63 A CA -0.214 51.798 52.037 -0.043 0.000 0.656 63 A CB 0.157 19.132 19.000 -0.041 0.000 1.306 63 A HN -0.051 nan 8.150 nan 0.000 0.459 64 D N 1.089 121.472 120.400 -0.027 0.000 2.558 64 D HA 0.417 5.057 4.640 0.000 0.000 0.221 64 D C -0.021 176.282 176.300 0.006 0.000 1.143 64 D CA 0.375 54.371 54.000 -0.005 0.000 1.010 64 D CB -0.387 40.421 40.800 0.014 0.000 1.068 64 D HN 0.735 nan 8.370 nan 0.000 0.511 65 V N -0.312 119.581 119.914 -0.036 0.000 3.113 65 V HA 0.666 4.786 4.120 0.000 0.000 0.316 65 V C -0.262 175.756 176.094 -0.128 0.000 1.125 65 V CA -0.798 61.454 62.300 -0.079 0.000 1.026 65 V CB 2.244 33.994 31.823 -0.122 0.000 1.080 65 V HN 0.319 nan 8.190 nan 0.000 0.444 66 H N 0.152 118.895 119.070 -0.545 0.000 2.895 66 H HA 0.553 5.109 4.556 0.000 0.000 0.373 66 H C -1.130 173.873 175.328 -0.541 0.000 1.174 66 H CA -0.723 54.967 56.048 -0.596 0.000 1.144 66 H CB 2.575 31.850 29.762 -0.812 0.000 1.793 66 H HN 0.595 nan 8.280 nan 0.000 0.551 67 I N 2.246 122.724 120.570 -0.154 0.000 2.363 67 I HA 0.007 4.178 4.170 0.000 0.000 0.292 67 I C 1.511 177.727 176.117 0.165 0.000 1.075 67 I CA 0.167 61.445 61.300 -0.037 0.000 1.333 67 I CB 1.010 38.996 38.000 -0.024 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.472 116.401 108.800 0.215 0.000 2.414 68 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 68 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 68 G C 0.294 175.356 174.900 0.270 0.000 1.188 68 G CA 0.718 46.000 45.100 0.304 0.000 0.783 68 G HN 0.656 nan 8.290 nan 0.000 0.537 69 F N -2.995 117.030 119.950 0.124 0.000 2.741 69 F HA 0.717 5.244 4.527 0.000 0.000 0.311 69 F C -1.573 174.268 175.800 0.068 0.000 1.149 69 F CA -1.605 56.448 58.000 0.088 0.000 0.930 69 F CB 1.517 40.564 39.000 0.078 0.000 1.312 69 F HN 0.043 nan 8.300 nan 0.000 0.450 70 L N 2.137 123.557 121.223 0.329 0.000 2.406 70 L HA 0.502 4.842 4.340 0.000 0.000 0.272 70 L C -1.780 175.244 176.870 0.258 0.000 0.980 70 L CA -0.386 54.569 54.840 0.193 0.000 0.831 70 L CB 1.559 43.669 42.059 0.084 0.000 1.253 70 L HN 0.810 nan 8.230 nan 0.000 0.406 71 D N 4.359 124.913 120.400 0.256 0.000 2.464 71 D HA 0.201 4.841 4.640 0.000 0.000 0.243 71 D C 0.857 177.226 176.300 0.116 0.000 1.104 71 D CA -0.482 53.667 54.000 0.249 0.000 0.883 71 D CB 1.136 42.121 40.800 0.308 0.000 1.050 71 D HN 0.650 nan 8.370 nan 0.000 0.524 72 R N 2.211 122.666 120.500 -0.074 0.000 2.323 72 R HA 0.055 4.395 4.340 0.000 0.000 0.198 72 R C 0.362 176.452 176.300 -0.351 0.000 0.988 72 R CA 0.591 56.538 56.100 -0.256 0.000 1.041 72 R CB -0.212 29.854 30.300 -0.391 0.000 0.926 72 R HN 0.217 nan 8.270 nan 0.000 0.476 73 F N 0.903 120.882 119.950 0.048 0.000 2.298 73 F HA 0.085 4.612 4.527 0.000 0.000 0.282 73 F C 2.714 178.537 175.800 0.038 0.000 1.045 73 F CA 0.846 58.868 58.000 0.036 0.000 1.280 73 F CB -0.378 38.637 39.000 0.025 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.391 115.463 115.700 0.257 0.000 2.461 74 S HA 0.266 4.736 4.470 0.000 0.000 0.228 74 S C 1.793 176.464 174.600 0.120 0.000 1.005 74 S CA 0.637 58.931 58.200 0.156 0.000 0.942 74 S CB -0.236 63.049 63.200 0.141 0.000 0.776 74 S HN 0.700 nan 8.310 nan 0.000 0.514 75 G N 0.783 109.652 108.800 0.116 0.000 2.131 75 G HA2 -0.004 3.956 3.960 0.000 0.000 0.223 75 G HA3 -0.004 3.956 3.960 0.000 0.000 0.223 75 G C 0.139 175.097 174.900 0.096 0.000 0.990 75 G CA -0.074 45.078 45.100 0.087 0.000 0.671 75 G HN 1.217 nan 8.290 nan 0.000 0.521 76 A N -0.518 122.386 122.820 0.139 0.000 2.340 76 A HA 0.874 5.194 4.320 0.000 0.000 0.268 76 A C -0.192 177.459 177.584 0.112 0.000 1.100 76 A CA 0.230 52.360 52.037 0.156 0.000 0.803 76 A CB 1.306 20.472 19.000 0.277 0.000 1.043 76 A HN 1.686 nan 8.150 nan 0.000 0.488 77 L N 2.505 123.728 121.223 0.001 0.000 2.505 77 L HA 0.630 4.970 4.340 0.000 0.000 0.266 77 L C -1.455 175.256 176.870 -0.264 0.000 0.954 77 L CA -0.185 54.585 54.840 -0.117 0.000 0.852 77 L CB 2.117 44.136 42.059 -0.066 0.000 1.282 77 L HN 0.411 nan 8.230 nan 0.000 0.403 78 V N 6.266 125.853 119.914 -0.545 0.000 2.444 78 V HA 0.568 4.688 4.120 0.000 0.000 0.294 78 V C 0.125 176.062 176.094 -0.262 0.000 1.022 78 V CA -0.420 61.587 62.300 -0.489 0.000 0.850 78 V CB 1.545 32.855 31.823 -0.854 0.000 0.992 78 V HN 0.767 nan 8.190 nan 0.000 0.426 79 I N 3.280 123.778 120.570 -0.121 0.000 2.863 79 I HA 0.914 5.084 4.170 0.000 0.000 0.311 79 I C -0.853 175.292 176.117 0.047 0.000 1.026 79 I CA -0.915 60.339 61.300 -0.077 0.000 1.077 79 I CB 2.283 40.211 38.000 -0.120 0.000 1.262 79 I HN 0.689 nan 8.210 nan 0.000 0.461 80 Y N 0.960 121.250 120.300 -0.017 0.000 2.655 80 Y HA 0.981 5.531 4.550 0.000 0.000 0.336 80 Y C -0.236 175.665 175.900 0.002 0.000 1.154 80 Y CA -0.406 57.684 58.100 -0.016 0.000 1.055 80 Y CB 1.188 39.639 38.460 -0.015 0.000 1.295 80 Y HN 1.117 nan 8.280 nan 0.000 0.465 81 G N 0.303 109.200 108.800 0.162 0.000 2.339 81 G HA2 0.390 4.350 3.960 0.000 0.000 0.275 81 G HA3 0.390 4.350 3.960 0.000 0.000 0.275 81 G C -1.143 173.781 174.900 0.041 0.000 1.323 81 G CA -0.560 44.578 45.100 0.063 0.000 0.927 81 G HN 1.406 nan 8.290 nan 0.000 0.486 82 S N -0.616 115.091 115.700 0.012 0.000 2.576 82 S HA 0.342 4.812 4.470 0.000 0.000 0.272 82 S C 1.654 176.239 174.600 -0.024 0.000 1.352 82 S CA 0.330 58.528 58.200 -0.003 0.000 1.021 82 S CB 1.440 64.638 63.200 -0.003 0.000 0.887 82 S HN 1.480 nan 8.310 nan 0.000 0.542 83 V N 3.137 123.025 119.914 -0.043 0.000 2.332 83 V HA -0.119 4.001 4.120 0.000 0.000 0.248 83 V C 2.714 178.781 176.094 -0.044 0.000 1.055 83 V CA 2.409 64.671 62.300 -0.063 0.000 1.038 83 V CB -1.811 29.963 31.823 -0.080 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.693 108.089 108.800 -0.029 0.000 2.402 84 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 84 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 84 G C 1.770 176.653 174.900 -0.027 0.000 1.162 84 G CA 0.962 46.047 45.100 -0.025 0.000 0.777 84 G HN 0.605 nan 8.290 nan 0.000 0.539 85 A N 0.193 122.998 122.820 -0.025 0.000 1.877 85 A HA 0.079 4.399 4.320 0.000 0.000 0.216 85 A C 2.591 180.152 177.584 -0.038 0.000 1.186 85 A CA 1.818 53.838 52.037 -0.028 0.000 0.620 85 A CB -0.710 18.276 19.000 -0.023 0.000 0.822 85 A HN 0.246 nan 8.150 nan 0.000 0.443 86 V N 0.086 119.976 119.914 -0.039 0.000 2.407 86 V HA -0.261 3.859 4.120 0.000 0.000 0.248 86 V C 2.516 178.581 176.094 -0.048 0.000 1.055 86 V CA 2.303 64.576 62.300 -0.045 0.000 1.049 86 V CB -0.666 31.134 31.823 -0.038 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.059 120.231 120.200 -0.048 0.000 2.072 87 E HA -0.288 4.062 4.350 0.000 0.000 0.191 87 E C 2.186 178.760 176.600 -0.043 0.000 0.985 87 E CA 1.558 57.929 56.400 -0.049 0.000 0.801 87 E CB 0.041 29.712 29.700 -0.047 0.000 0.750 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 E N 0.575 120.752 120.200 -0.039 0.000 2.047 88 E HA -0.124 4.226 4.350 0.000 0.000 0.191 88 E C 1.810 178.385 176.600 -0.041 0.000 0.987 88 E CA 1.516 57.894 56.400 -0.036 0.000 0.799 88 E CB -0.386 29.295 29.700 -0.032 0.000 0.752 88 E HN 0.290 nan 8.360 nan 0.000 0.449 89 A N 0.977 123.770 122.820 -0.047 0.000 1.892 89 A HA -0.205 4.115 4.320 0.000 0.000 0.218 89 A C 2.371 179.924 177.584 -0.053 0.000 1.188 89 A CA 1.823 53.827 52.037 -0.054 0.000 0.631 89 A CB -0.993 17.968 19.000 -0.064 0.000 0.822 89 A HN 0.372 nan 8.150 nan 0.000 0.447 90 L N -0.531 120.663 121.223 -0.049 0.000 1.994 90 L HA -0.205 4.135 4.340 0.000 0.000 0.208 90 L C 3.033 179.880 176.870 -0.039 0.000 1.071 90 L CA 1.751 56.565 54.840 -0.043 0.000 0.745 90 L CB -0.632 41.403 42.059 -0.040 0.000 0.892 90 L HN 0.598 nan 8.230 nan 0.000 0.431 91 S N -0.701 114.977 115.700 -0.037 0.000 2.359 91 S HA -0.265 4.205 4.470 0.000 0.000 0.223 91 S C 2.051 176.631 174.600 -0.033 0.000 1.039 91 S CA 1.472 59.654 58.200 -0.031 0.000 1.042 91 S CB -0.199 62.984 63.200 -0.029 0.000 0.915 91 S HN 0.377 nan 8.310 nan 0.000 0.439 92 Q N 0.453 120.230 119.800 -0.038 0.000 2.084 92 Q HA -0.065 4.276 4.340 0.000 0.000 0.202 92 Q C 2.497 178.467 176.000 -0.050 0.000 0.978 92 Q CA 2.041 57.820 55.803 -0.041 0.000 0.844 92 Q CB -1.456 27.256 28.738 -0.043 0.000 0.898 92 Q HN 0.672 nan 8.270 nan 0.000 0.426 93 T N 0.959 115.479 114.554 -0.056 0.000 2.821 93 T HA -0.067 4.284 4.350 0.000 0.000 0.267 93 T C 2.122 176.775 174.700 -0.077 0.000 1.046 93 T CA 1.174 63.231 62.100 -0.071 0.000 1.139 93 T CB -0.174 68.650 68.868 -0.073 0.000 0.871 93 T HN 0.029 nan 8.240 nan 0.000 0.454 94 V N 2.407 122.289 119.914 -0.054 0.000 2.261 94 V HA -0.186 3.934 4.120 0.000 0.000 0.246 94 V C 2.827 178.897 176.094 -0.040 0.000 1.047 94 V CA 2.074 64.349 62.300 -0.042 0.000 1.015 94 V CB -1.050 30.763 31.823 -0.016 0.000 0.642 94 V HN 0.623 nan 8.190 nan 0.000 0.446 95 S N 1.078 116.759 115.700 -0.033 0.000 2.382 95 S HA -0.119 4.352 4.470 0.000 0.000 0.228 95 S C 2.124 176.702 174.600 -0.038 0.000 1.027 95 S CA 1.354 59.539 58.200 -0.026 0.000 0.991 95 S CB -1.111 62.077 63.200 -0.021 0.000 0.823 95 S HN 0.567 nan 8.310 nan 0.000 0.469 96 G N 1.912 110.678 108.800 -0.056 0.000 2.422 96 G HA2 -0.050 3.910 3.960 0.000 0.000 0.218 96 G HA3 -0.050 3.910 3.960 0.000 0.000 0.218 96 G C 1.429 176.271 174.900 -0.097 0.000 1.146 96 G CA 0.889 45.948 45.100 -0.068 0.000 0.769 96 G HN 0.501 nan 8.290 nan 0.000 0.547 97 L N 0.529 121.665 121.223 -0.145 0.000 2.072 97 L HA 0.079 4.419 4.340 0.000 0.000 0.205 97 L C 3.150 179.951 176.870 -0.115 0.000 1.079 97 L CA 0.937 55.615 54.840 -0.269 0.000 0.752 97 L CB -0.582 41.197 42.059 -0.467 0.000 0.906 97 L HN 0.311 nan 8.230 nan 0.000 0.436 98 G N -0.543 108.246 108.800 -0.018 0.000 2.443 98 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 98 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 98 G C 1.754 176.677 174.900 0.039 0.000 1.131 98 G CA 0.472 45.607 45.100 0.058 0.000 0.775 98 G HN 0.229 nan 8.290 nan 0.000 0.547 99 R N -0.338 120.164 120.500 0.004 0.000 2.048 99 R HA 0.216 4.556 4.340 0.000 0.000 0.224 99 R C 2.536 178.839 176.300 0.005 0.000 1.163 99 R CA 0.517 56.619 56.100 0.003 0.000 0.956 99 R CB -0.351 29.942 30.300 -0.011 0.000 0.849 99 R HN 0.320 nan 8.270 nan 0.000 0.435 100 L N 0.452 121.668 121.223 -0.013 0.000 2.093 100 L HA -0.115 4.225 4.340 0.000 0.000 0.208 100 L C 1.621 178.504 176.870 0.021 0.000 1.085 100 L CA 1.123 55.957 54.840 -0.009 0.000 0.755 100 L CB -0.021 42.017 42.059 -0.035 0.000 0.904 100 L HN 0.278 nan 8.230 nan 0.000 0.435 101 L N -1.719 119.533 121.223 0.049 0.000 2.966 101 L HA 0.202 4.542 4.340 0.000 0.000 0.262 101 L C 0.315 177.327 176.870 0.237 0.000 1.165 101 L CA -0.185 54.747 54.840 0.154 0.000 0.978 101 L CB 0.229 42.407 42.059 0.198 0.000 1.337 101 L HN 0.164 nan 8.230 nan 0.000 0.563 102 N N 0.413 119.211 118.700 0.164 0.000 2.738 102 N HA -0.280 4.460 4.740 0.000 0.000 0.249 102 N C -0.398 175.225 175.510 0.189 0.000 1.047 102 N CA 0.526 53.657 53.050 0.136 0.000 0.707 102 N CB -1.449 37.084 38.487 0.075 0.000 0.937 102 N HN 0.362 nan 8.380 nan 0.000 0.545 103 Y N -0.130 120.170 120.300 0.000 0.000 2.357 103 Y HA 0.123 4.673 4.550 0.000 0.000 0.340 103 Y C 1.555 177.457 175.900 0.003 0.000 1.260 103 Y CA -0.136 57.966 58.100 0.002 0.000 1.425 103 Y CB 0.703 39.164 38.460 0.001 0.000 1.326 103 Y HN 0.025 nan 8.280 nan 0.000 0.580 104 T N 4.608 119.207 114.554 0.076 0.000 2.814 104 T HA 0.295 4.646 4.350 0.000 0.000 0.297 104 T C -0.396 174.367 174.700 0.104 0.000 0.956 104 T CA -0.369 61.766 62.100 0.058 0.000 1.123 104 T CB -0.079 68.793 68.868 0.007 0.000 0.902 104 T HN 0.240 nan 8.240 nan 0.000 0.528 105 L N 3.102 124.373 121.223 0.081 0.000 2.347 105 L HA 0.787 5.127 4.340 0.000 0.000 0.268 105 L C 0.541 177.442 176.870 0.052 0.000 1.019 105 L CA -0.705 54.180 54.840 0.075 0.000 0.806 105 L CB 1.041 43.136 42.059 0.058 0.000 1.339 105 L HN 0.849 nan 8.230 nan 0.000 0.463 106 C N -3.080 116.247 119.300 0.045 0.000 3.235 106 C HA 0.735 5.195 4.460 0.000 0.000 0.351 106 C C -0.639 174.369 174.990 0.030 0.000 1.520 106 C CA -0.888 58.153 59.018 0.038 0.000 1.474 106 C CB 1.612 29.378 27.740 0.044 0.000 2.019 106 C HN 0.702 nan 8.230 nan 0.000 0.446 107 E N 0.967 121.185 120.200 0.030 0.000 2.313 107 E HA 0.281 4.631 4.350 0.000 0.000 0.272 107 E C -0.482 176.133 176.600 0.025 0.000 1.038 107 E CA -0.182 56.232 56.400 0.023 0.000 0.863 107 E CB 1.331 31.045 29.700 0.023 0.000 1.060 107 E HN 0.813 nan 8.360 nan 0.000 0.402 108 M N 1.936 121.542 119.600 0.009 0.000 2.233 108 M HA 0.131 4.611 4.480 0.000 0.000 0.350 108 M C -0.352 175.940 176.300 -0.013 0.000 1.176 108 M CA 0.205 55.503 55.300 -0.003 0.000 1.150 108 M CB 0.517 33.103 32.600 -0.023 0.000 1.530 108 M HN 0.546 nan 8.290 nan 0.000 0.459 109 T N 2.068 116.599 114.554 -0.037 0.000 2.901 109 T HA 0.773 5.123 4.350 0.000 0.000 0.293 109 T C -1.375 173.086 174.700 -0.398 0.000 1.084 109 T CA -1.148 60.905 62.100 -0.078 0.000 1.008 109 T CB 1.907 70.869 68.868 0.157 0.000 1.170 109 T HN 0.724 nan 8.240 nan 0.000 0.509 110 K N 0.324 120.485 120.400 -0.398 0.000 2.527 110 K HA 0.658 4.978 4.320 0.000 0.000 0.260 110 K C -1.598 174.874 176.600 -0.213 0.000 0.937 110 K CA -0.861 55.156 56.287 -0.450 0.000 0.826 110 K CB 2.152 34.528 32.500 -0.206 0.000 1.359 110 K HN 0.542 nan 8.250 nan 0.000 0.434 111 S N 1.966 117.596 115.700 -0.117 0.000 2.519 111 S HA 0.628 5.098 4.470 0.000 0.000 0.309 111 S C -0.580 174.050 174.600 0.051 0.000 1.100 111 S CA -0.809 57.436 58.200 0.074 0.000 1.059 111 S CB 0.651 63.987 63.200 0.227 0.000 1.008 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 2.334 123.600 121.223 0.072 0.000 2.371 112 L HA 0.774 5.114 4.340 0.000 0.000 0.262 112 L C -0.160 176.790 176.870 0.134 0.000 1.006 112 L CA -0.867 54.045 54.840 0.120 0.000 0.818 112 L CB 1.401 43.515 42.059 0.091 0.000 1.354 112 L HN 0.549 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.320 120.200 0.201 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.440 56.400 0.066 0.000 0.976 113 E CB 0.000 29.722 29.700 0.037 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440