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 2q2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGEISYADFE KVDIRVGTIV EAVPFPEXXX PAIKVKIDFG PEIGIKKSSA DATA SEQUENCE QITVHYTPES LVGRQVLGVV NFPPRQIGPF RSEVLTLGFA DANGDIVLAA DATA SEQUENCE VERPVPNGEK MC 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 G N 0.406 109.222 108.800 0.026 0.000 2.690 3 G HA2 0.364 4.324 3.960 0.000 0.000 0.239 3 G HA3 0.364 4.324 3.960 0.000 0.000 0.239 3 G C -0.220 174.697 174.900 0.028 0.000 1.233 3 G CA -0.117 44.998 45.100 0.025 0.000 0.847 3 G HN 0.755 nan 8.290 nan 0.000 0.588 4 E N -0.703 119.512 120.200 0.026 0.000 2.414 4 E HA 0.249 4.599 4.350 0.000 0.000 0.263 4 E C 0.415 177.037 176.600 0.036 0.000 1.000 4 E CA -0.125 56.293 56.400 0.029 0.000 0.914 4 E CB 0.341 30.056 29.700 0.025 0.000 0.948 4 E HN 0.422 nan 8.360 nan 0.000 0.444 5 I N 0.005 120.602 120.570 0.045 0.000 3.067 5 I HA 0.511 4.681 4.170 0.000 0.000 0.312 5 I C -0.125 176.034 176.117 0.071 0.000 1.073 5 I CA -1.001 60.334 61.300 0.057 0.000 1.016 5 I CB 1.945 39.987 38.000 0.069 0.000 1.227 5 I HN 0.387 nan 8.210 nan 0.000 0.456 6 S N 1.330 117.080 115.700 0.083 0.000 2.687 6 S HA 0.298 4.768 4.470 0.000 0.000 0.283 6 S C 0.721 175.424 174.600 0.172 0.000 1.170 6 S CA -0.431 57.837 58.200 0.112 0.000 1.008 6 S CB 0.949 64.206 63.200 0.094 0.000 1.026 6 S HN 0.827 nan 8.310 nan 0.000 0.541 7 Y N 1.362 121.705 120.300 0.071 0.000 2.207 7 Y HA -0.163 4.387 4.550 -0.000 0.000 0.287 7 Y C 2.536 178.528 175.900 0.154 0.000 1.156 7 Y CA 1.866 60.038 58.100 0.120 0.000 1.182 7 Y CB -0.733 37.778 38.460 0.084 0.000 0.979 7 Y HN 0.867 nan 8.280 nan 0.000 0.521 8 A N 0.071 122.947 122.820 0.092 0.000 1.933 8 A HA -0.221 4.099 4.320 0.000 0.000 0.218 8 A C 1.888 179.446 177.584 -0.043 0.000 1.175 8 A CA 1.984 54.015 52.037 -0.010 0.000 0.628 8 A CB -0.755 18.267 19.000 0.035 0.000 0.814 8 A HN 0.535 nan 8.150 nan 0.000 0.444 9 D N -1.040 119.370 120.400 0.016 0.000 2.117 9 D HA -0.149 4.491 4.640 0.000 0.000 0.197 9 D C 1.609 177.911 176.300 0.003 0.000 0.987 9 D CA 1.411 55.420 54.000 0.015 0.000 0.829 9 D CB -0.439 40.392 40.800 0.052 0.000 0.961 9 D HN 0.518 nan 8.370 nan 0.000 0.460 10 F N 1.980 121.851 119.950 -0.132 0.000 2.186 10 F HA -0.090 4.438 4.527 0.002 0.000 0.299 10 F C 2.033 177.696 175.800 -0.230 0.000 1.090 10 F CA 1.236 59.140 58.000 -0.160 0.000 1.307 10 F CB -0.113 38.794 39.000 -0.156 0.000 1.019 10 F HN -0.130 nan 8.300 nan 0.000 0.489 11 E N 0.138 120.063 120.200 -0.460 0.000 2.268 11 E HA -0.193 4.157 4.350 0.000 0.000 0.195 11 E C 1.885 178.260 176.600 -0.376 0.000 0.995 11 E CA 0.841 56.928 56.400 -0.522 0.000 0.836 11 E CB -0.127 29.337 29.700 -0.393 0.000 0.763 11 E HN 0.489 nan 8.360 nan 0.000 0.491 12 K N 0.404 120.640 120.400 -0.273 0.000 2.365 12 K HA -0.005 4.315 4.320 0.000 0.000 0.199 12 K C 0.275 176.726 176.600 -0.248 0.000 1.045 12 K CA 0.295 56.460 56.287 -0.203 0.000 0.962 12 K CB 0.402 32.828 32.500 -0.124 0.000 0.759 12 K HN -0.081 nan 8.250 nan 0.000 0.469 13 V N 2.167 121.877 119.914 -0.339 0.000 2.432 13 V HA 0.058 4.178 4.120 0.000 0.000 0.275 13 V C -0.375 175.479 176.094 -0.400 0.000 1.043 13 V CA -0.672 61.416 62.300 -0.353 0.000 0.925 13 V CB 1.316 32.951 31.823 -0.315 0.000 0.985 13 V HN 0.058 nan 8.190 nan 0.000 0.466 14 D N 5.149 125.333 120.400 -0.359 0.000 2.472 14 D HA 0.426 5.067 4.640 0.000 0.000 0.234 14 D C -0.571 175.547 176.300 -0.304 0.000 1.088 14 D CA -0.180 53.630 54.000 -0.317 0.000 0.882 14 D CB 0.736 41.368 40.800 -0.280 0.000 1.037 14 D HN 0.410 nan 8.370 nan 0.000 0.520 15 I N 4.120 124.545 120.570 -0.242 0.000 2.354 15 I HA 0.389 4.559 4.170 0.000 0.000 0.292 15 I C 0.435 176.493 176.117 -0.097 0.000 0.989 15 I CA -0.748 60.455 61.300 -0.163 0.000 1.188 15 I CB 1.068 39.015 38.000 -0.089 0.000 1.342 15 I HN -0.000 nan 8.210 nan 0.000 0.457 16 R N 4.571 125.027 120.500 -0.073 0.000 2.854 16 R HA 0.586 4.926 4.340 0.000 0.000 0.271 16 R C -1.082 175.365 176.300 0.246 0.000 0.996 16 R CA -0.995 55.133 56.100 0.047 0.000 0.961 16 R CB 2.380 32.669 30.300 -0.018 0.000 1.182 16 R HN 0.352 nan 8.270 nan 0.000 0.479 17 V N 0.740 120.790 119.914 0.227 0.000 2.509 17 V HA 0.787 4.907 4.120 0.000 0.000 0.284 17 V C 0.022 176.222 176.094 0.175 0.000 1.047 17 V CA 0.111 62.526 62.300 0.191 0.000 0.952 17 V CB 1.354 33.233 31.823 0.093 0.000 0.988 17 V HN 0.904 nan 8.190 nan 0.000 0.469 18 G N 3.542 112.278 108.800 -0.106 0.000 2.727 18 G HA2 0.596 4.556 3.960 0.000 0.000 0.289 18 G HA3 0.596 4.556 3.960 0.000 0.000 0.289 18 G C -1.021 173.672 174.900 -0.346 0.000 1.418 18 G CA -0.501 44.321 45.100 -0.463 0.000 0.818 18 G HN 0.671 nan 8.290 nan 0.000 0.486 19 T N 1.086 115.449 114.554 -0.318 0.000 2.779 19 T HA 0.427 4.777 4.350 0.000 0.000 0.280 19 T C 0.388 174.969 174.700 -0.199 0.000 0.987 19 T CA -0.143 61.840 62.100 -0.194 0.000 0.966 19 T CB 1.109 69.905 68.868 -0.120 0.000 0.933 19 T HN 0.360 nan 8.240 nan 0.000 0.442 20 I N 3.850 124.330 120.570 -0.150 0.000 2.587 20 I HA 0.007 4.177 4.170 0.000 0.000 0.284 20 I C 1.531 177.598 176.117 -0.082 0.000 1.134 20 I CA 0.101 61.331 61.300 -0.116 0.000 1.410 20 I CB 0.808 38.755 38.000 -0.088 0.000 1.392 20 I HN 0.538 nan 8.210 nan 0.000 0.545 21 V N 1.924 121.795 119.914 -0.072 0.000 3.621 21 V HA 0.322 4.442 4.120 0.000 0.000 0.263 21 V C 0.415 176.491 176.094 -0.031 0.000 1.272 21 V CA 0.287 62.559 62.300 -0.048 0.000 1.080 21 V CB -0.038 31.757 31.823 -0.047 0.000 0.816 21 V HN 0.837 nan 8.190 nan 0.000 0.451 22 E N 0.174 120.357 120.200 -0.028 0.000 2.352 22 E HA 0.734 5.084 4.350 0.000 0.000 0.280 22 E C -1.355 175.233 176.600 -0.020 0.000 0.930 22 E CA -0.222 56.167 56.400 -0.019 0.000 0.765 22 E CB 2.245 31.939 29.700 -0.011 0.000 1.219 22 E HN 0.504 nan 8.360 nan 0.000 0.434 23 A N 2.611 125.419 122.820 -0.021 0.000 2.459 23 A HA 0.662 4.982 4.320 0.000 0.000 0.296 23 A C -1.283 176.283 177.584 -0.030 0.000 1.039 23 A CA -0.399 51.623 52.037 -0.025 0.000 0.698 23 A CB 1.323 20.315 19.000 -0.013 0.000 1.261 23 A HN 0.759 nan 8.150 nan 0.000 0.405 24 V N -0.363 119.518 119.914 -0.054 0.000 2.925 24 V HA 0.866 4.986 4.120 0.000 0.000 0.311 24 V C -3.003 173.059 176.094 -0.053 0.000 1.104 24 V CA -2.527 59.740 62.300 -0.055 0.000 0.954 24 V CB 1.931 33.707 31.823 -0.079 0.000 1.022 24 V HN 0.690 nan 8.190 nan 0.000 0.427 25 P HA 0.175 nan 4.420 nan 0.000 0.269 25 P C -1.086 176.250 177.300 0.060 0.000 1.209 25 P CA 0.255 63.371 63.100 0.027 0.000 0.776 25 P CB 0.407 32.126 31.700 0.031 0.000 0.876 26 F N 5.402 125.297 119.950 -0.092 0.000 2.453 26 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 26 F C -1.578 174.178 175.800 -0.074 0.000 1.129 26 F CA -3.297 54.632 58.000 -0.118 0.000 1.200 26 F CB 0.392 39.287 39.000 -0.175 0.000 1.431 26 F HN 0.177 nan 8.300 nan 0.000 0.503 27 P HA -0.022 nan 4.420 nan 0.000 0.214 27 P C 0.167 177.426 177.300 -0.067 0.000 1.163 27 P CA 2.476 65.597 63.100 0.035 0.000 0.889 27 P CB 0.294 32.022 31.700 0.047 0.000 0.790 33 A N 1.337 124.150 122.820 -0.012 0.000 2.564 33 A HA 0.961 5.281 4.320 0.000 0.000 0.288 33 A C -1.411 176.245 177.584 0.120 0.000 1.164 33 A CA -0.759 51.307 52.037 0.050 0.000 0.712 33 A CB 1.279 20.296 19.000 0.029 0.000 1.303 33 A HN 0.444 nan 8.150 nan 0.000 0.418 34 I N 0.654 121.291 120.570 0.112 0.000 2.509 34 I HA 0.328 4.498 4.170 0.000 0.000 0.293 34 I C -0.301 175.819 176.117 0.006 0.000 1.020 34 I CA -0.522 60.816 61.300 0.065 0.000 1.088 34 I CB 2.256 40.284 38.000 0.046 0.000 1.267 34 I HN 0.561 nan 8.210 nan 0.000 0.430 35 K N 5.180 125.485 120.400 -0.158 0.000 2.205 35 K HA 0.598 4.918 4.320 0.000 0.000 0.279 35 K C -0.749 175.776 176.600 -0.124 0.000 1.027 35 K CA -0.515 55.568 56.287 -0.340 0.000 0.932 35 K CB 1.872 33.896 32.500 -0.794 0.000 1.032 35 K HN 0.466 nan 8.250 nan 0.000 0.466 36 V N -0.764 119.145 119.914 -0.008 0.000 2.962 36 V HA 0.547 4.667 4.120 0.000 0.000 0.313 36 V C -0.943 175.199 176.094 0.079 0.000 1.099 36 V CA -1.152 61.161 62.300 0.023 0.000 0.971 36 V CB 1.861 33.690 31.823 0.009 0.000 1.028 36 V HN 0.619 nan 8.190 nan 0.000 0.430 37 K N 2.961 123.382 120.400 0.035 0.000 2.221 37 K HA 0.763 5.083 4.320 0.000 0.000 0.258 37 K C -1.318 175.261 176.600 -0.035 0.000 0.944 37 K CA -0.560 55.746 56.287 0.030 0.000 0.823 37 K CB 2.289 34.802 32.500 0.022 0.000 1.113 37 K HN 0.693 nan 8.250 nan 0.000 0.431 38 I N 1.538 122.068 120.570 -0.067 0.000 2.436 38 I HA 0.105 4.275 4.170 0.000 0.000 0.289 38 I C -0.684 175.242 176.117 -0.319 0.000 1.010 38 I CA -0.844 60.294 61.300 -0.270 0.000 1.098 38 I CB 1.872 39.598 38.000 -0.458 0.000 1.266 38 I HN 0.511 nan 8.210 nan 0.000 0.434 39 D N 5.937 126.148 120.400 -0.315 0.000 2.365 39 D HA 0.186 4.826 4.640 0.000 0.000 0.237 39 D C -0.004 176.121 176.300 -0.292 0.000 1.190 39 D CA 0.065 53.944 54.000 -0.201 0.000 0.867 39 D CB 0.412 41.143 40.800 -0.116 0.000 1.050 39 D HN 0.296 nan 8.370 nan 0.000 0.491 40 F N 2.453 122.398 119.950 -0.010 0.000 2.664 40 F HA 0.313 4.840 4.527 -0.000 0.000 0.301 40 F C 1.717 177.509 175.800 -0.013 0.000 1.126 40 F CA 0.403 58.395 58.000 -0.013 0.000 1.373 40 F CB 0.107 39.096 39.000 -0.020 0.000 1.042 40 F HN 0.587 nan 8.300 nan 0.000 0.535 41 G N 0.918 109.778 108.800 0.099 0.000 2.728 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.294 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.294 41 G C -2.088 172.846 174.900 0.058 0.000 1.342 41 G CA -0.811 44.327 45.100 0.064 0.000 0.866 41 G HN 0.068 nan 8.290 nan 0.000 0.534 42 P HA 0.024 nan 4.420 nan 0.000 0.218 42 P C 1.534 178.848 177.300 0.023 0.000 1.149 42 P CA 1.669 64.784 63.100 0.025 0.000 0.817 42 P CB 0.129 31.839 31.700 0.016 0.000 0.785 43 E N -0.913 119.302 120.200 0.023 0.000 2.170 43 E HA 0.036 4.386 4.350 0.000 0.000 0.191 43 E C 2.078 178.683 176.600 0.008 0.000 0.981 43 E CA 0.836 57.242 56.400 0.010 0.000 0.830 43 E CB -0.360 29.341 29.700 0.001 0.000 0.775 43 E HN 0.360 nan 8.360 nan 0.000 0.470 44 I N -0.380 120.207 120.570 0.029 0.000 3.172 44 I HA 0.142 4.312 4.170 0.000 0.000 0.278 44 I C 1.347 177.501 176.117 0.061 0.000 1.174 44 I CA 0.557 61.871 61.300 0.024 0.000 1.445 44 I CB 0.005 38.013 38.000 0.014 0.000 1.175 44 I HN 0.106 nan 8.210 nan 0.000 0.447 45 G N 2.029 110.885 108.800 0.093 0.000 2.584 45 G HA2 -0.195 3.765 3.960 0.000 0.000 0.229 45 G HA3 -0.195 3.765 3.960 0.000 0.000 0.229 45 G C -0.322 174.653 174.900 0.124 0.000 1.320 45 G CA -0.739 44.409 45.100 0.081 0.000 0.891 45 G HN 0.019 nan 8.290 nan 0.000 0.573 46 I N 1.500 122.118 120.570 0.080 0.000 2.395 46 I HA 0.425 4.595 4.170 0.000 0.000 0.289 46 I C 0.425 176.609 176.117 0.111 0.000 1.023 46 I CA -0.092 61.253 61.300 0.076 0.000 1.350 46 I CB 1.183 39.201 38.000 0.031 0.000 1.409 46 I HN 0.370 nan 8.210 nan 0.000 0.507 47 K N 5.784 126.288 120.400 0.173 0.000 2.375 47 K HA 0.504 4.824 4.320 0.000 0.000 0.249 47 K C -0.578 176.108 176.600 0.144 0.000 0.942 47 K CA -0.923 55.470 56.287 0.177 0.000 0.806 47 K CB 2.802 35.484 32.500 0.303 0.000 1.227 47 K HN 0.415 nan 8.250 nan 0.000 0.430 48 K N 0.617 121.066 120.400 0.082 0.000 2.118 48 K HA 0.454 4.774 4.320 0.000 0.000 0.267 48 K C -0.185 176.524 176.600 0.182 0.000 0.991 48 K CA -0.364 55.989 56.287 0.112 0.000 0.916 48 K CB 1.560 34.023 32.500 -0.062 0.000 1.041 48 K HN 0.514 nan 8.250 nan 0.000 0.455 49 S N 0.348 116.245 115.700 0.328 0.000 2.596 49 S HA 0.564 5.034 4.470 0.000 0.000 0.270 49 S C -1.796 173.020 174.600 0.361 0.000 1.155 49 S CA -0.740 57.658 58.200 0.329 0.000 0.827 49 S CB 1.435 64.765 63.200 0.218 0.000 1.130 49 S HN 0.640 nan 8.310 nan 0.000 0.467 50 S N 1.101 116.986 115.700 0.307 0.000 2.549 50 S HA 0.948 5.418 4.470 0.000 0.000 0.280 50 S C -0.812 173.885 174.600 0.160 0.000 1.109 50 S CA -0.376 57.940 58.200 0.194 0.000 0.905 50 S CB 1.453 64.797 63.200 0.241 0.000 1.081 50 S HN 1.594 nan 8.310 nan 0.000 0.477 51 A N 1.553 124.443 122.820 0.117 0.000 2.574 51 A HA 0.649 4.969 4.320 0.000 0.000 0.297 51 A C -0.954 176.674 177.584 0.074 0.000 1.062 51 A CA -0.848 51.241 52.037 0.087 0.000 0.686 51 A CB 1.300 20.341 19.000 0.070 0.000 1.285 51 A HN 0.811 nan 8.150 nan 0.000 0.403 52 Q N 1.542 121.377 119.800 0.058 0.000 3.026 52 Q HA 0.284 4.624 4.340 0.000 0.000 0.258 52 Q C 0.230 176.277 176.000 0.078 0.000 1.388 52 Q CA 0.263 56.093 55.803 0.046 0.000 1.000 52 Q CB -0.614 28.137 28.738 0.021 0.000 1.634 52 Q HN 0.635 nan 8.270 nan 0.000 0.571 53 I N -2.687 117.949 120.570 0.111 0.000 3.569 53 I HA 0.196 4.366 4.170 0.000 0.000 0.334 53 I C 1.208 177.463 176.117 0.229 0.000 1.570 53 I CA -0.299 61.129 61.300 0.213 0.000 1.082 53 I CB 0.313 38.442 38.000 0.215 0.000 1.323 53 I HN 0.120 nan 8.210 nan 0.000 0.489 54 T N -2.236 112.380 114.554 0.103 0.000 3.067 54 T HA 0.070 4.420 4.350 0.000 0.000 0.261 54 T C 1.561 176.255 174.700 -0.009 0.000 1.110 54 T CA 0.745 62.882 62.100 0.062 0.000 1.113 54 T CB -0.145 68.741 68.868 0.030 0.000 0.917 54 T HN 0.232 nan 8.240 nan 0.000 0.499 55 V N 1.648 121.511 119.914 -0.086 0.000 2.270 55 V HA -0.095 4.025 4.120 0.000 0.000 0.245 55 V C 2.631 178.517 176.094 -0.346 0.000 1.043 55 V CA 1.606 63.756 62.300 -0.250 0.000 1.014 55 V CB -0.616 30.980 31.823 -0.379 0.000 0.645 55 V HN 0.606 nan 8.190 nan 0.000 0.447 56 H N -2.429 116.507 119.070 -0.223 0.000 2.563 56 H HA 0.241 4.797 4.556 0.000 0.000 0.264 56 H C -0.157 174.709 175.328 -0.770 0.000 0.957 56 H CA 0.113 55.824 56.048 -0.561 0.000 1.173 56 H CB 0.171 29.424 29.762 -0.847 0.000 1.420 56 H HN 0.438 nan 8.280 nan 0.000 0.551 57 Y N 0.014 120.378 120.300 0.106 0.000 2.602 57 Y HA 0.423 4.972 4.550 -0.000 0.000 0.342 57 Y C 0.662 176.586 175.900 0.041 0.000 1.029 57 Y CA -1.098 57.045 58.100 0.073 0.000 1.080 57 Y CB 1.695 40.198 38.460 0.072 0.000 1.284 57 Y HN -0.153 nan 8.280 nan 0.000 0.485 58 T N -2.950 111.726 114.554 0.204 0.000 2.916 58 T HA 0.391 4.741 4.350 0.000 0.000 0.292 58 T C -2.553 172.207 174.700 0.101 0.000 1.064 58 T CA -2.499 59.669 62.100 0.115 0.000 1.011 58 T CB 2.085 70.996 68.868 0.071 0.000 1.152 58 T HN 0.198 nan 8.240 nan 0.000 0.510 59 P HA -0.118 nan 4.420 nan 0.000 0.216 59 P C 1.124 178.445 177.300 0.035 0.000 1.154 59 P CA 1.303 64.425 63.100 0.036 0.000 0.865 59 P CB 0.046 31.758 31.700 0.020 0.000 0.789 60 E N -0.565 119.659 120.200 0.039 0.000 2.110 60 E HA -0.142 4.208 4.350 0.000 0.000 0.193 60 E C 2.063 178.691 176.600 0.046 0.000 0.988 60 E CA 1.793 58.214 56.400 0.034 0.000 0.804 60 E CB -0.825 28.893 29.700 0.031 0.000 0.745 60 E HN 0.331 nan 8.360 nan 0.000 0.458 61 S N -0.438 115.307 115.700 0.076 0.000 2.527 61 S HA 0.071 4.541 4.470 0.000 0.000 0.222 61 S C 1.761 176.420 174.600 0.098 0.000 0.985 61 S CA 0.160 58.421 58.200 0.102 0.000 0.921 61 S CB -0.046 63.244 63.200 0.150 0.000 0.772 61 S HN 0.133 nan 8.310 nan 0.000 0.529 62 L N 1.042 122.304 121.223 0.066 0.000 2.168 62 L HA 0.247 4.587 4.340 0.000 0.000 0.203 62 L C 0.585 177.446 176.870 -0.015 0.000 1.078 62 L CA 0.114 54.957 54.840 0.005 0.000 0.780 62 L CB -0.220 41.830 42.059 -0.014 0.000 0.939 62 L HN 0.158 nan 8.230 nan 0.000 0.451 63 V N 1.216 121.128 119.914 -0.004 0.000 2.485 63 V HA 0.227 4.347 4.120 0.000 0.000 0.287 63 V C 1.176 177.261 176.094 -0.015 0.000 1.022 63 V CA 1.237 63.527 62.300 -0.016 0.000 1.067 63 V CB 0.260 32.077 31.823 -0.010 0.000 0.967 63 V HN 0.658 nan 8.190 nan 0.000 0.479 64 G N 4.602 113.385 108.800 -0.029 0.000 2.232 64 G HA2 -0.196 3.764 3.960 0.000 0.000 0.226 64 G HA3 -0.196 3.764 3.960 0.000 0.000 0.226 64 G C 0.411 175.293 174.900 -0.030 0.000 0.996 64 G CA -0.234 44.850 45.100 -0.026 0.000 0.626 64 G HN 0.566 nan 8.290 nan 0.000 0.509 65 R N 1.057 121.537 120.500 -0.035 0.000 2.543 65 R HA 0.350 4.690 4.340 0.000 0.000 0.277 65 R C 0.285 176.550 176.300 -0.059 0.000 1.074 65 R CA -0.018 56.059 56.100 -0.037 0.000 1.076 65 R CB 0.395 30.664 30.300 -0.051 0.000 0.993 65 R HN 0.432 nan 8.270 nan 0.000 0.459 66 Q N 1.864 121.638 119.800 -0.045 0.000 2.261 66 Q HA 0.316 4.656 4.340 0.000 0.000 0.252 66 Q C -0.204 175.770 176.000 -0.042 0.000 0.915 66 Q CA -0.445 55.326 55.803 -0.054 0.000 0.915 66 Q CB 1.776 30.496 28.738 -0.029 0.000 1.204 66 Q HN 0.412 nan 8.270 nan 0.000 0.421 67 V N -0.157 119.724 119.914 -0.056 0.000 3.141 67 V HA 0.655 4.776 4.120 0.000 0.000 0.312 67 V C -0.798 175.325 176.094 0.049 0.000 1.157 67 V CA -1.187 61.104 62.300 -0.015 0.000 1.041 67 V CB 1.673 33.471 31.823 -0.043 0.000 1.071 67 V HN 0.614 nan 8.190 nan 0.000 0.441 68 L N 1.563 122.840 121.223 0.091 0.000 2.325 68 L HA 0.955 5.295 4.340 0.000 0.000 0.278 68 L C 0.439 177.410 176.870 0.169 0.000 1.023 68 L CA -0.285 54.641 54.840 0.143 0.000 0.811 68 L CB 1.631 43.757 42.059 0.111 0.000 1.249 68 L HN 1.041 nan 8.230 nan 0.000 0.431 69 G N 1.144 110.073 108.800 0.215 0.000 2.667 69 G HA2 0.541 4.501 3.960 0.000 0.000 0.298 69 G HA3 0.541 4.501 3.960 0.000 0.000 0.298 69 G C -1.383 173.472 174.900 -0.074 0.000 1.377 69 G CA -0.477 44.710 45.100 0.144 0.000 0.964 69 G HN 0.247 nan 8.290 nan 0.000 0.493 70 V N 1.975 121.814 119.914 -0.125 0.000 2.455 70 V HA 0.200 4.320 4.120 0.000 0.000 0.273 70 V C 1.438 177.303 176.094 -0.383 0.000 1.045 70 V CA 0.088 62.189 62.300 -0.331 0.000 0.976 70 V CB 1.249 32.752 31.823 -0.533 0.000 0.993 70 V HN 0.917 nan 8.190 nan 0.000 0.475 71 V N 1.876 121.522 119.914 -0.446 0.000 3.621 71 V HA 0.194 4.314 4.120 0.000 0.000 0.285 71 V C 1.024 176.924 176.094 -0.323 0.000 1.346 71 V CA 0.676 62.715 62.300 -0.434 0.000 1.104 71 V CB -0.218 31.263 31.823 -0.570 0.000 0.913 71 V HN 0.906 nan 8.190 nan 0.000 0.432 72 N N -0.147 118.323 118.700 -0.384 0.000 2.401 72 N HA 0.245 4.985 4.740 0.000 0.000 0.264 72 N C -0.483 174.891 175.510 -0.228 0.000 1.238 72 N CA -0.644 52.238 53.050 -0.280 0.000 0.889 72 N CB -0.477 37.859 38.487 -0.253 0.000 1.196 72 N HN 0.533 nan 8.380 nan 0.000 0.511 73 F N 1.054 120.952 119.950 -0.086 0.000 2.371 73 F HA 0.449 4.975 4.527 -0.000 0.000 0.329 73 F C -1.431 174.334 175.800 -0.059 0.000 1.107 73 F CA -2.370 55.592 58.000 -0.063 0.000 1.137 73 F CB 0.526 39.496 39.000 -0.050 0.000 1.214 73 F HN -0.112 nan 8.300 nan 0.000 0.536 74 P HA 0.076 nan 4.420 nan 0.000 0.268 74 P C -2.474 174.857 177.300 0.051 0.000 1.205 74 P CA -0.826 62.314 63.100 0.066 0.000 0.771 74 P CB -0.212 31.509 31.700 0.036 0.000 0.858 75 P HA 0.221 nan 4.420 nan 0.000 0.272 75 P C -0.534 176.754 177.300 -0.020 0.000 1.223 75 P CA 0.003 63.096 63.100 -0.010 0.000 0.784 75 P CB 0.852 32.530 31.700 -0.036 0.000 0.923 76 R N 1.278 121.760 120.500 -0.031 0.000 2.651 76 R HA 0.340 4.680 4.340 0.000 0.000 0.278 76 R C -0.120 176.166 176.300 -0.024 0.000 1.010 76 R CA -0.861 55.227 56.100 -0.021 0.000 0.896 76 R CB 1.477 31.771 30.300 -0.010 0.000 1.211 76 R HN 0.490 nan 8.270 nan 0.000 0.456 77 Q N 2.271 122.068 119.800 -0.005 0.000 2.267 77 Q HA 0.401 4.741 4.340 0.000 0.000 0.255 77 Q C 0.077 176.127 176.000 0.084 0.000 0.923 77 Q CA -0.012 55.802 55.803 0.018 0.000 0.925 77 Q CB 1.384 30.132 28.738 0.016 0.000 1.195 77 Q HN 0.507 nan 8.270 nan 0.000 0.417 78 I N 2.272 122.948 120.570 0.177 0.000 2.557 78 I HA 0.262 4.432 4.170 0.000 0.000 0.277 78 I C 1.044 177.327 176.117 0.277 0.000 1.106 78 I CA -0.322 61.129 61.300 0.253 0.000 1.180 78 I CB 0.284 38.535 38.000 0.419 0.000 1.392 78 I HN 0.818 nan 8.210 nan 0.000 0.506 79 G N 6.863 115.762 108.800 0.165 0.000 2.583 79 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 79 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 79 G C -1.462 173.521 174.900 0.138 0.000 1.203 79 G CA 0.169 45.354 45.100 0.141 0.000 0.987 79 G HN 0.460 nan 8.290 nan 0.000 0.554 80 P HA 0.165 nan 4.420 nan 0.000 0.237 80 P C 0.490 177.870 177.300 0.134 0.000 1.178 80 P CA 0.582 63.747 63.100 0.109 0.000 0.766 80 P CB 0.042 31.798 31.700 0.093 0.000 0.876 81 F N 2.239 122.209 119.950 0.033 0.000 2.424 81 F HA 0.325 4.852 4.527 -0.000 0.000 0.356 81 F C 0.759 176.572 175.800 0.021 0.000 1.110 81 F CA -1.349 56.645 58.000 -0.010 0.000 1.161 81 F CB 0.556 39.516 39.000 -0.066 0.000 1.115 81 F HN -0.323 nan 8.300 nan 0.000 0.507 82 R N 4.926 125.007 120.500 -0.698 0.000 2.235 82 R HA 0.234 4.574 4.340 0.000 0.000 0.338 82 R C -0.476 175.299 176.300 -0.874 0.000 1.087 82 R CA -0.192 55.568 56.100 -0.566 0.000 0.948 82 R CB 0.408 30.517 30.300 -0.318 0.000 1.099 82 R HN 0.712 nan 8.270 nan 0.000 0.483 83 S N 2.746 118.118 115.700 -0.546 0.000 2.499 83 S HA 0.094 4.564 4.470 0.000 0.000 0.275 83 S C 0.450 174.986 174.600 -0.105 0.000 1.257 83 S CA -0.298 57.748 58.200 -0.256 0.000 1.050 83 S CB 0.948 64.207 63.200 0.099 0.000 0.937 83 S HN 0.765 nan 8.310 nan 0.000 0.490 84 E N 2.278 122.450 120.200 -0.045 0.000 2.453 84 E HA 0.179 4.529 4.350 0.000 0.000 0.211 84 E C -0.157 176.476 176.600 0.055 0.000 0.897 84 E CA 0.032 56.428 56.400 -0.006 0.000 1.063 84 E CB 1.134 30.818 29.700 -0.026 0.000 1.080 84 E HN 0.590 nan 8.360 nan 0.000 0.512 85 V N -0.728 119.250 119.914 0.106 0.000 3.049 85 V HA 0.500 4.620 4.120 0.000 0.000 0.309 85 V C -1.198 175.008 176.094 0.187 0.000 1.148 85 V CA -1.399 60.976 62.300 0.126 0.000 0.990 85 V CB 2.099 33.979 31.823 0.095 0.000 1.039 85 V HN 0.002 nan 8.190 nan 0.000 0.430 86 L N 2.780 124.135 121.223 0.220 0.000 2.260 86 L HA 0.644 4.984 4.340 0.000 0.000 0.289 86 L C 0.419 177.381 176.870 0.152 0.000 1.057 86 L CA 0.727 55.696 54.840 0.215 0.000 0.811 86 L CB 0.924 43.190 42.059 0.345 0.000 1.184 86 L HN 0.944 nan 8.230 nan 0.000 0.429 87 T N 6.683 121.317 114.554 0.133 0.000 2.761 87 T HA 0.403 4.753 4.350 0.000 0.000 0.296 87 T C 0.181 174.917 174.700 0.060 0.000 0.934 87 T CA -0.169 61.994 62.100 0.105 0.000 1.091 87 T CB 0.121 69.039 68.868 0.082 0.000 0.896 87 T HN 0.427 nan 8.240 nan 0.000 0.515 88 L N 3.000 124.249 121.223 0.042 0.000 2.350 88 L HA 0.747 5.087 4.340 0.000 0.000 0.275 88 L C 0.980 177.824 176.870 -0.042 0.000 1.099 88 L CA -0.188 54.639 54.840 -0.021 0.000 0.808 88 L CB 1.048 43.092 42.059 -0.024 0.000 1.149 88 L HN 0.826 nan 8.230 nan 0.000 0.442 89 G N 1.230 109.931 108.800 -0.165 0.000 2.554 89 G HA2 0.653 4.613 3.960 0.000 0.000 0.306 89 G HA3 0.653 4.613 3.960 0.000 0.000 0.306 89 G C -1.958 172.707 174.900 -0.392 0.000 1.320 89 G CA -0.439 44.605 45.100 -0.094 0.000 0.800 89 G HN 0.233 nan 8.290 nan 0.000 0.481 90 F N -0.029 119.976 119.950 0.091 0.000 2.601 90 F HA 0.711 5.238 4.527 -0.000 0.000 0.309 90 F C 0.545 176.400 175.800 0.091 0.000 1.089 90 F CA -0.673 57.375 58.000 0.080 0.000 0.940 90 F CB 2.385 41.426 39.000 0.069 0.000 1.273 90 F HN 0.695 nan 8.300 nan 0.000 0.450 91 A N 1.891 124.859 122.820 0.247 0.000 2.409 91 A HA 0.454 4.774 4.320 0.000 0.000 0.262 91 A C -0.185 177.509 177.584 0.182 0.000 1.113 91 A CA -0.468 51.677 52.037 0.181 0.000 0.790 91 A CB -0.135 18.939 19.000 0.123 0.000 1.046 91 A HN 0.730 nan 8.150 nan 0.000 0.496 92 D N 2.090 122.593 120.400 0.171 0.000 2.398 92 D HA 0.346 4.986 4.640 0.000 0.000 0.264 92 D C 1.197 177.555 176.300 0.097 0.000 1.263 92 D CA 0.147 54.228 54.000 0.135 0.000 1.037 92 D CB 0.303 41.204 40.800 0.168 0.000 1.101 92 D HN 0.400 nan 8.370 nan 0.000 0.551 93 A N -0.448 122.416 122.820 0.073 0.000 2.070 93 A HA -0.177 4.143 4.320 0.000 0.000 0.220 93 A C 1.466 179.081 177.584 0.051 0.000 1.159 93 A CA 1.131 53.200 52.037 0.052 0.000 0.656 93 A CB -0.642 18.380 19.000 0.037 0.000 0.800 93 A HN 0.559 nan 8.150 nan 0.000 0.453 94 N N -1.439 117.298 118.700 0.062 0.000 2.236 94 N HA 0.190 4.930 4.740 0.000 0.000 0.196 94 N C 1.096 176.631 175.510 0.042 0.000 1.114 94 N CA 0.948 54.025 53.050 0.045 0.000 0.859 94 N CB 0.729 39.239 38.487 0.039 0.000 0.982 94 N HN 0.599 nan 8.380 nan 0.000 0.493 95 G N 0.840 109.676 108.800 0.060 0.000 2.175 95 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 95 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 95 G C -0.480 174.457 174.900 0.062 0.000 0.982 95 G CA -0.157 44.977 45.100 0.057 0.000 0.641 95 G HN 0.265 nan 8.290 nan 0.000 0.527 96 D N 0.726 121.168 120.400 0.070 0.000 2.264 96 D HA 0.456 5.096 4.640 0.000 0.000 0.249 96 D C 0.861 177.256 176.300 0.159 0.000 1.070 96 D CA -0.283 53.747 54.000 0.050 0.000 0.912 96 D CB 1.122 41.870 40.800 -0.087 0.000 1.193 96 D HN 0.042 nan 8.370 nan 0.000 0.427 97 I N 1.724 122.394 120.570 0.167 0.000 2.416 97 I HA 0.098 4.268 4.170 0.000 0.000 0.288 97 I C 0.355 176.727 176.117 0.425 0.000 1.051 97 I CA -0.408 61.040 61.300 0.247 0.000 1.375 97 I CB 0.648 38.757 38.000 0.181 0.000 1.407 97 I HN -0.034 nan 8.210 nan 0.000 0.516 98 V N 7.371 127.516 119.914 0.385 0.000 2.459 98 V HA 0.363 4.483 4.120 0.000 0.000 0.295 98 V C 0.400 176.712 176.094 0.363 0.000 1.029 98 V CA -0.829 61.717 62.300 0.409 0.000 0.874 98 V CB 1.922 33.891 31.823 0.244 0.000 0.985 98 V HN 0.460 nan 8.190 nan 0.000 0.438 99 L N 4.166 125.577 121.223 0.315 0.000 2.453 99 L HA 0.406 4.746 4.340 0.000 0.000 0.272 99 L C 1.030 178.029 176.870 0.216 0.000 1.182 99 L CA 0.127 55.051 54.840 0.139 0.000 0.858 99 L CB 0.691 42.690 42.059 -0.101 0.000 1.120 99 L HN 0.815 nan 8.230 nan 0.000 0.474 100 A N 2.963 125.923 122.820 0.234 0.000 2.466 100 A HA 0.629 4.949 4.320 0.000 0.000 0.238 100 A C 0.164 177.832 177.584 0.140 0.000 1.074 100 A CA 0.478 52.676 52.037 0.268 0.000 0.774 100 A CB 0.401 19.560 19.000 0.265 0.000 1.015 100 A HN 0.883 nan 8.150 nan 0.000 0.498 101 A N 0.091 122.984 122.820 0.122 0.000 2.567 101 A HA 0.748 5.068 4.320 0.000 0.000 0.289 101 A C -0.428 177.196 177.584 0.067 0.000 1.177 101 A CA 0.127 52.209 52.037 0.074 0.000 0.694 101 A CB 0.687 19.724 19.000 0.062 0.000 1.292 101 A HN 2.202 nan 8.150 nan 0.000 0.425 102 V N -1.737 118.205 119.914 0.048 0.000 2.715 102 V HA 0.618 4.738 4.120 0.000 0.000 0.310 102 V C 0.963 177.076 176.094 0.031 0.000 1.054 102 V CA -0.165 62.160 62.300 0.042 0.000 0.928 102 V CB 1.672 33.518 31.823 0.038 0.000 1.007 102 V HN 1.022 nan 8.190 nan 0.000 0.437 103 E N 2.933 123.150 120.200 0.028 0.000 2.204 103 E HA -0.099 4.252 4.350 0.000 0.000 0.194 103 E C 0.645 177.255 176.600 0.017 0.000 0.989 103 E CA 1.124 57.535 56.400 0.020 0.000 0.824 103 E CB 0.329 30.038 29.700 0.016 0.000 0.756 103 E HN 0.894 nan 8.360 nan 0.000 0.477 104 R N -0.685 119.826 120.500 0.018 0.000 2.734 104 R HA 0.517 4.857 4.340 0.000 0.000 0.271 104 R C -2.944 173.365 176.300 0.015 0.000 1.021 104 R CA -1.799 54.309 56.100 0.014 0.000 0.893 104 R CB 0.325 30.632 30.300 0.012 0.000 1.244 104 R HN -0.282 nan 8.270 nan 0.000 0.464 105 P HA 0.078 nan 4.420 nan 0.000 0.265 105 P C -0.957 176.351 177.300 0.013 0.000 1.193 105 P CA -0.257 62.848 63.100 0.009 0.000 0.765 105 P CB 0.696 32.399 31.700 0.005 0.000 0.823 106 V N 5.294 125.216 119.914 0.014 0.000 2.876 106 V HA 0.388 4.508 4.120 0.000 0.000 0.312 106 V C -2.304 173.801 176.094 0.017 0.000 1.085 106 V CA -2.137 60.175 62.300 0.020 0.000 0.945 106 V CB 2.036 33.877 31.823 0.030 0.000 1.017 106 V HN 0.448 nan 8.190 nan 0.000 0.428 107 P HA 0.096 nan 4.420 nan 0.000 0.264 107 P C -0.462 176.855 177.300 0.028 0.000 1.193 107 P CA -0.092 63.019 63.100 0.019 0.000 0.763 107 P CB 0.184 31.897 31.700 0.021 0.000 0.810 108 N N 2.352 121.064 118.700 0.019 0.000 2.356 108 N HA 0.131 4.871 4.740 0.000 0.000 0.252 108 N C 1.616 177.171 175.510 0.076 0.000 1.241 108 N CA 1.686 54.755 53.050 0.031 0.000 0.861 108 N CB 0.020 38.504 38.487 -0.005 0.000 1.075 108 N HN 0.753 nan 8.380 nan 0.000 0.461 109 G N 0.678 109.565 108.800 0.145 0.000 2.194 109 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 109 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 109 G C -0.015 174.933 174.900 0.080 0.000 0.987 109 G CA -0.258 44.926 45.100 0.141 0.000 0.635 109 G HN 0.546 nan 8.290 nan 0.000 0.520 110 E N 1.274 121.516 120.200 0.071 0.000 2.413 110 E HA 0.251 4.601 4.350 0.000 0.000 0.263 110 E C 0.562 177.189 176.600 0.045 0.000 1.015 110 E CA 0.238 56.667 56.400 0.049 0.000 0.916 110 E CB 0.565 30.293 29.700 0.046 0.000 0.947 110 E HN 0.466 nan 8.360 nan 0.000 0.440 111 K N 2.155 122.569 120.400 0.023 0.000 2.205 111 K HA 0.215 4.535 4.320 0.000 0.000 0.279 111 K C 0.478 177.098 176.600 0.033 0.000 1.027 111 K CA -0.287 56.001 56.287 0.002 0.000 0.932 111 K CB 0.988 33.474 32.500 -0.025 0.000 1.032 111 K HN 0.376 nan 8.250 nan 0.000 0.466 112 M N 4.064 123.686 119.600 0.036 0.000 2.219 112 M HA 0.091 4.571 4.480 0.000 0.000 0.353 112 M C -0.441 175.952 176.300 0.154 0.000 1.304 112 M CA 0.007 55.363 55.300 0.094 0.000 1.115 112 M CB 0.014 32.678 32.600 0.106 0.000 1.664 112 M HN 0.943 nan 8.290 nan 0.000 0.459 113 C N 0.000 119.421 119.300 0.202 0.000 2.653 113 C HA 0.000 4.460 4.460 0.000 0.000 0.325 113 C CA 0.000 59.191 59.018 0.289 0.000 1.963 113 C CB 0.000 27.865 27.740 0.208 0.000 2.134 113 C HN 0.000 nan 8.230 nan 0.000 0.568