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 2gm5_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALFGYARVST SQQSLDIQVR ALKDAGVKAN RIFTDKAXXX XXDRKGLDLL DATA SEQUENCE RXKVKEGDVI LVKKLDHLGR DTADXIQLIK EFDAQGVSIR FIDDGISTDS DATA SEQUENCE YIGKXVVTIL SAVAQAERQR ILERTNE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.046 0.000 1.274 2 A CA 0.000 52.058 52.037 0.036 0.000 0.836 2 A CB 0.000 19.039 19.000 0.065 0.000 0.831 3 L N 1.434 122.580 121.223 -0.128 0.000 2.305 3 L HA 0.886 5.228 4.340 0.003 0.000 0.284 3 L C -1.329 175.404 176.870 -0.230 0.000 1.013 3 L CA -0.145 54.651 54.840 -0.074 0.000 0.819 3 L CB 0.474 42.492 42.059 -0.069 0.000 1.227 3 L HN 0.605 nan 8.230 nan 0.000 0.417 4 F N 2.165 122.119 119.950 0.006 0.000 2.618 4 F HA 0.867 5.395 4.527 0.001 0.000 0.332 4 F C 0.776 176.604 175.800 0.047 0.000 1.061 4 F CA -0.557 57.480 58.000 0.062 0.000 0.974 4 F CB 2.196 41.235 39.000 0.065 0.000 1.310 4 F HN 0.493 nan 8.300 nan 0.000 0.491 5 G N -0.038 108.959 108.800 0.329 0.000 2.620 5 G HA2 0.533 4.495 3.960 0.003 0.000 0.301 5 G HA3 0.533 4.495 3.960 0.003 0.000 0.301 5 G C -2.697 172.400 174.900 0.328 0.000 1.347 5 G CA -0.572 44.658 45.100 0.217 0.000 0.971 5 G HN 0.511 nan 8.290 nan 0.000 0.488 6 Y N 0.858 121.217 120.300 0.099 0.000 2.421 6 Y HA 0.708 5.261 4.550 0.004 0.000 0.339 6 Y C -0.508 175.442 175.900 0.084 0.000 0.996 6 Y CA -0.955 57.213 58.100 0.113 0.000 1.046 6 Y CB 2.142 40.647 38.460 0.075 0.000 1.226 6 Y HN 0.889 nan 8.280 nan 0.000 0.445 7 A N 6.716 129.167 122.820 -0.616 0.000 2.393 7 A HA 0.883 5.205 4.320 0.003 0.000 0.306 7 A C -1.497 175.682 177.584 -0.675 0.000 1.050 7 A CA -0.901 50.839 52.037 -0.496 0.000 0.724 7 A CB 1.683 20.523 19.000 -0.267 0.000 1.248 7 A HN 0.783 nan 8.150 nan 0.000 0.424 8 R N 1.122 121.378 120.500 -0.408 0.000 2.604 8 R HA 0.661 5.003 4.340 0.003 0.000 0.281 8 R C -1.589 174.670 176.300 -0.069 0.000 1.020 8 R CA -0.395 55.574 56.100 -0.219 0.000 0.899 8 R CB 2.138 32.395 30.300 -0.072 0.000 1.205 8 R HN 1.075 nan 8.270 nan 0.000 0.450 9 V N 0.118 120.011 119.914 -0.034 0.000 3.102 9 V HA 0.530 4.652 4.120 0.003 0.000 0.312 9 V C 0.454 176.566 176.094 0.029 0.000 1.135 9 V CA -0.675 61.629 62.300 0.007 0.000 1.022 9 V CB 2.086 33.895 31.823 -0.023 0.000 1.056 9 V HN 0.802 nan 8.190 nan 0.000 0.436 10 S N 1.439 117.162 115.700 0.039 0.000 2.329 10 S HA -0.035 4.437 4.470 0.003 0.000 0.215 10 S C 1.452 176.066 174.600 0.023 0.000 1.031 10 S CA 1.917 60.138 58.200 0.035 0.000 0.985 10 S CB -0.184 63.037 63.200 0.035 0.000 0.917 10 S HN 1.185 nan 8.310 nan 0.000 0.441 11 T N -1.067 113.497 114.554 0.017 0.000 3.254 11 T HA 0.123 4.475 4.350 0.003 0.000 0.267 11 T C 0.689 175.391 174.700 0.004 0.000 0.946 11 T CA 0.180 62.287 62.100 0.011 0.000 0.991 11 T CB -0.598 68.276 68.868 0.011 0.000 1.205 11 T HN 0.323 nan 8.240 nan 0.000 0.494 12 S N 2.582 118.285 115.700 0.004 0.000 2.571 12 S HA 0.142 4.614 4.470 0.003 0.000 0.297 12 S C 1.089 175.680 174.600 -0.014 0.000 1.234 12 S CA -0.335 57.864 58.200 -0.002 0.000 1.120 12 S CB 1.256 64.459 63.200 0.005 0.000 0.923 12 S HN 0.348 nan 8.310 nan 0.000 0.504 13 Q N 2.556 122.347 119.800 -0.016 0.000 2.119 13 Q HA -0.151 4.191 4.340 0.003 0.000 0.201 13 Q C 2.139 178.120 176.000 -0.031 0.000 0.972 13 Q CA 1.749 57.538 55.803 -0.024 0.000 0.847 13 Q CB -0.373 28.354 28.738 -0.018 0.000 0.903 13 Q HN 0.872 nan 8.270 nan 0.000 0.433 14 Q N -0.482 119.304 119.800 -0.023 0.000 2.077 14 Q HA -0.170 4.172 4.340 0.003 0.000 0.206 14 Q C 1.985 177.964 176.000 -0.035 0.000 0.989 14 Q CA 2.385 58.174 55.803 -0.023 0.000 0.853 14 Q CB -0.307 28.423 28.738 -0.013 0.000 0.907 14 Q HN 0.580 nan 8.270 nan 0.000 0.418 15 S N -0.727 114.950 115.700 -0.039 0.000 2.428 15 S HA -0.101 4.371 4.470 0.003 0.000 0.230 15 S C 1.793 176.318 174.600 -0.126 0.000 1.014 15 S CA 0.793 58.954 58.200 -0.065 0.000 0.957 15 S CB -0.377 62.800 63.200 -0.038 0.000 0.784 15 S HN 0.344 nan 8.310 nan 0.000 0.499 16 L N 2.680 123.837 121.223 -0.110 0.000 2.046 16 L HA -0.073 4.269 4.340 0.003 0.000 0.208 16 L C 1.694 178.501 176.870 -0.106 0.000 1.077 16 L CA 1.959 56.723 54.840 -0.127 0.000 0.747 16 L CB -0.770 41.232 42.059 -0.094 0.000 0.896 16 L HN 0.141 nan 8.230 nan 0.000 0.432 17 D N -0.476 119.879 120.400 -0.075 0.000 2.144 17 D HA -0.170 4.472 4.640 0.003 0.000 0.199 17 D C 2.337 178.602 176.300 -0.059 0.000 0.984 17 D CA 1.671 55.635 54.000 -0.060 0.000 0.834 17 D CB -0.099 40.675 40.800 -0.043 0.000 0.955 17 D HN 0.425 nan 8.370 nan 0.000 0.465 18 I N 0.937 121.470 120.570 -0.062 0.000 2.226 18 I HA -0.284 3.888 4.170 0.003 0.000 0.245 18 I C 2.512 178.589 176.117 -0.067 0.000 1.100 18 I CA 1.103 62.371 61.300 -0.052 0.000 1.374 18 I CB -0.197 37.780 38.000 -0.040 0.000 1.057 18 I HN -0.028 nan 8.210 nan 0.000 0.413 19 Q N 0.050 119.779 119.800 -0.118 0.000 2.016 19 Q HA -0.161 4.181 4.340 0.003 0.000 0.200 19 Q C 2.477 178.426 176.000 -0.086 0.000 0.978 19 Q CA 1.558 57.280 55.803 -0.135 0.000 0.833 19 Q CB -0.218 28.368 28.738 -0.253 0.000 0.895 19 Q HN 0.347 nan 8.270 nan 0.000 0.427 20 V N 1.014 120.875 119.914 -0.087 0.000 2.287 20 V HA -0.304 3.818 4.120 0.003 0.000 0.248 20 V C 2.366 178.431 176.094 -0.048 0.000 1.053 20 V CA 2.077 64.337 62.300 -0.066 0.000 1.027 20 V CB -0.586 31.195 31.823 -0.070 0.000 0.646 20 V HN 0.324 nan 8.190 nan 0.000 0.447 21 R N 0.018 120.491 120.500 -0.045 0.000 2.083 21 R HA -0.190 4.152 4.340 0.003 0.000 0.237 21 R C 2.287 178.572 176.300 -0.024 0.000 1.137 21 R CA 1.787 57.868 56.100 -0.033 0.000 0.951 21 R CB -0.463 29.820 30.300 -0.029 0.000 0.851 21 R HN 0.503 nan 8.270 nan 0.000 0.434 22 A N 0.818 123.625 122.820 -0.021 0.000 1.933 22 A HA -0.108 4.214 4.320 0.003 0.000 0.218 22 A C 2.180 179.761 177.584 -0.004 0.000 1.175 22 A CA 1.089 53.122 52.037 -0.007 0.000 0.628 22 A CB -0.455 18.547 19.000 0.003 0.000 0.814 22 A HN 0.337 nan 8.150 nan 0.000 0.444 23 L N -0.759 120.458 121.223 -0.010 0.000 2.046 23 L HA -0.207 4.136 4.340 0.003 0.000 0.208 23 L C 2.584 179.446 176.870 -0.013 0.000 1.077 23 L CA 1.747 56.584 54.840 -0.005 0.000 0.747 23 L CB -0.454 41.602 42.059 -0.005 0.000 0.896 23 L HN 0.361 nan 8.230 nan 0.000 0.432 24 K N -0.180 120.206 120.400 -0.023 0.000 2.097 24 K HA -0.168 4.154 4.320 0.003 0.000 0.206 24 K C 1.626 178.213 176.600 -0.021 0.000 1.049 24 K CA 1.440 57.711 56.287 -0.027 0.000 0.933 24 K CB -0.153 32.327 32.500 -0.032 0.000 0.717 24 K HN 0.249 nan 8.250 nan 0.000 0.442 25 D N 0.444 120.835 120.400 -0.016 0.000 2.269 25 D HA -0.073 4.569 4.640 0.003 0.000 0.208 25 D C 1.425 177.720 176.300 -0.008 0.000 0.963 25 D CA 0.793 54.786 54.000 -0.011 0.000 0.864 25 D CB 0.042 40.837 40.800 -0.008 0.000 0.936 25 D HN 0.203 nan 8.370 nan 0.000 0.505 26 A N -0.499 122.317 122.820 -0.006 0.000 2.251 26 A HA 0.452 4.774 4.320 0.003 0.000 0.209 26 A C 1.664 179.242 177.584 -0.011 0.000 1.187 26 A CA 0.931 52.965 52.037 -0.004 0.000 0.823 26 A CB 0.015 19.017 19.000 0.003 0.000 0.846 26 A HN 0.224 nan 8.150 nan 0.000 0.486 27 G N -1.580 107.209 108.800 -0.018 0.000 2.148 27 G HA2 -0.150 3.812 3.960 0.003 0.000 0.203 27 G HA3 -0.150 3.812 3.960 0.003 0.000 0.203 27 G C 0.029 174.907 174.900 -0.037 0.000 0.993 27 G CA -0.082 45.003 45.100 -0.026 0.000 0.661 27 G HN 0.708 nan 8.290 nan 0.000 0.518 28 V N 1.755 121.649 119.914 -0.034 0.000 2.530 28 V HA 0.284 4.406 4.120 0.003 0.000 0.282 28 V C 1.139 177.196 176.094 -0.062 0.000 1.048 28 V CA -0.359 61.912 62.300 -0.048 0.000 0.997 28 V CB 1.338 33.149 31.823 -0.020 0.000 0.987 28 V HN 0.296 nan 8.190 nan 0.000 0.477 29 K N 3.109 123.456 120.400 -0.088 0.000 2.436 29 K HA 0.215 4.537 4.320 0.003 0.000 0.275 29 K C 1.407 177.951 176.600 -0.094 0.000 0.999 29 K CA 0.366 56.599 56.287 -0.089 0.000 0.980 29 K CB 0.864 33.300 32.500 -0.107 0.000 0.919 29 K HN 0.815 nan 8.250 nan 0.000 0.484 30 A N 3.356 126.125 122.820 -0.085 0.000 1.948 30 A HA -0.246 4.076 4.320 0.003 0.000 0.220 30 A C 1.490 178.993 177.584 -0.137 0.000 1.177 30 A CA 2.196 54.175 52.037 -0.095 0.000 0.636 30 A CB -0.621 18.333 19.000 -0.077 0.000 0.815 30 A HN 0.900 nan 8.150 nan 0.000 0.449 31 N N -1.305 117.315 118.700 -0.133 0.000 2.521 31 N HA -0.048 4.694 4.740 0.003 0.000 0.188 31 N C 1.030 176.408 175.510 -0.220 0.000 1.146 31 N CA 0.489 53.440 53.050 -0.165 0.000 0.893 31 N CB -0.126 38.302 38.487 -0.098 0.000 0.975 31 N HN 0.377 nan 8.380 nan 0.000 0.451 32 R N -0.085 120.304 120.500 -0.186 0.000 2.437 32 R HA 0.342 4.684 4.340 0.003 0.000 0.257 32 R C -0.201 176.114 176.300 0.026 0.000 0.927 32 R CA -0.235 55.818 56.100 -0.078 0.000 1.078 32 R CB 0.540 30.705 30.300 -0.225 0.000 1.161 32 R HN 0.304 nan 8.270 nan 0.000 0.529 33 I N 1.489 121.948 120.570 -0.185 0.000 2.331 33 I HA 0.250 4.422 4.170 0.003 0.000 0.292 33 I C -0.519 175.426 176.117 -0.286 0.000 0.998 33 I CA -0.372 60.882 61.300 -0.078 0.000 1.267 33 I CB 0.675 38.629 38.000 -0.077 0.000 1.386 33 I HN -0.248 nan 8.210 nan 0.000 0.476 34 F N 3.573 123.619 119.950 0.159 0.000 2.495 34 F HA 0.587 5.116 4.527 0.003 0.000 0.327 34 F C 0.477 176.349 175.800 0.120 0.000 1.103 34 F CA -0.608 57.502 58.000 0.185 0.000 0.949 34 F CB 2.202 41.362 39.000 0.266 0.000 1.142 34 F HN 0.365 nan 8.300 nan 0.000 0.457 35 T N -1.283 113.385 114.554 0.191 0.000 2.906 35 T HA 0.678 5.030 4.350 0.003 0.000 0.295 35 T C -1.498 173.234 174.700 0.053 0.000 1.075 35 T CA -0.872 61.214 62.100 -0.024 0.000 1.005 35 T CB 2.561 71.393 68.868 -0.061 0.000 1.136 35 T HN 0.410 nan 8.240 nan 0.000 0.498 36 D N 0.762 121.141 120.400 -0.035 0.000 2.732 36 D HA 0.362 5.004 4.640 0.003 0.000 0.229 36 D C -0.957 175.348 176.300 0.009 0.000 1.152 36 D CA -0.654 53.377 54.000 0.052 0.000 0.854 36 D CB 2.624 43.517 40.800 0.155 0.000 1.590 36 D HN 0.531 nan 8.370 nan 0.000 0.468 37 K N 1.205 121.623 120.400 0.029 0.000 2.473 37 K HA 0.616 4.938 4.320 0.003 0.000 0.246 37 K C -0.195 176.426 176.600 0.034 0.000 1.011 37 K CA -0.523 55.776 56.287 0.019 0.000 0.984 37 K CB 1.925 34.432 32.500 0.011 0.000 1.250 37 K HN 0.388 nan 8.250 nan 0.000 0.454 45 R N -0.614 119.951 120.500 0.109 0.000 3.884 45 R HA -0.187 4.155 4.340 0.003 0.000 0.464 45 R C 1.378 177.736 176.300 0.097 0.000 0.963 45 R CA 1.730 57.890 56.100 0.100 0.000 1.408 45 R CB -1.754 28.576 30.300 0.050 0.000 2.054 45 R HN 0.654 nan 8.270 nan 0.000 0.522 46 K N -0.201 120.262 120.400 0.104 0.000 2.020 46 K HA -0.147 4.175 4.320 0.003 0.000 0.212 46 K C 2.120 178.809 176.600 0.148 0.000 1.050 46 K CA 1.957 58.306 56.287 0.103 0.000 0.929 46 K CB -0.322 32.235 32.500 0.095 0.000 0.714 46 K HN 0.445 nan 8.250 nan 0.000 0.443 47 G N 1.495 110.429 108.800 0.223 0.000 2.408 47 G HA2 -0.221 3.741 3.960 0.003 0.000 0.217 47 G HA3 -0.221 3.741 3.960 0.003 0.000 0.217 47 G C 1.472 176.543 174.900 0.285 0.000 1.150 47 G CA 0.371 45.680 45.100 0.348 0.000 0.776 47 G HN 0.141 nan 8.290 nan 0.000 0.542 48 L N 0.867 122.224 121.223 0.224 0.000 2.056 48 L HA 0.025 4.368 4.340 0.003 0.000 0.207 48 L C 2.026 178.845 176.870 -0.085 0.000 1.078 48 L CA 1.998 56.819 54.840 -0.033 0.000 0.749 48 L CB -0.438 41.568 42.059 -0.089 0.000 0.901 48 L HN 0.048 nan 8.230 nan 0.000 0.433 49 D N -0.706 119.674 120.400 -0.034 0.000 2.117 49 D HA -0.151 4.491 4.640 0.003 0.000 0.197 49 D C 2.210 178.455 176.300 -0.092 0.000 0.987 49 D CA 1.043 55.005 54.000 -0.062 0.000 0.829 49 D CB -0.110 40.677 40.800 -0.022 0.000 0.961 49 D HN 0.199 nan 8.370 nan 0.000 0.460 50 L N 0.700 121.884 121.223 -0.066 0.000 2.046 50 L HA -0.076 4.266 4.340 0.003 0.000 0.208 50 L C 2.405 179.004 176.870 -0.452 0.000 1.077 50 L CA 1.033 55.808 54.840 -0.109 0.000 0.747 50 L CB -0.999 41.139 42.059 0.130 0.000 0.896 50 L HN 0.123 nan 8.230 nan 0.000 0.432 51 L N -0.910 119.884 121.223 -0.714 0.000 2.012 51 L HA -0.205 4.137 4.340 0.003 0.000 0.210 51 L C 1.685 178.244 176.870 -0.519 0.000 1.073 51 L CA 0.878 55.133 54.840 -0.974 0.000 0.748 51 L CB -0.039 41.640 42.059 -0.634 0.000 0.891 51 L HN 0.250 nan 8.230 nan 0.000 0.431 55 V N 1.956 121.633 119.914 -0.394 0.000 2.953 55 V HA 0.664 4.786 4.120 0.003 0.000 0.304 55 V C 0.024 176.057 176.094 -0.102 0.000 1.073 55 V CA -0.427 61.654 62.300 -0.366 0.000 1.064 55 V CB 1.001 32.564 31.823 -0.433 0.000 1.047 55 V HN 0.328 nan 8.190 nan 0.000 0.478 56 K N 0.810 121.193 120.400 -0.028 0.000 2.522 56 K HA 0.517 4.839 4.320 0.003 0.000 0.275 56 K C -0.603 176.008 176.600 0.018 0.000 1.006 56 K CA -0.860 55.431 56.287 0.007 0.000 0.890 56 K CB 1.799 34.318 32.500 0.030 0.000 1.475 56 K HN 0.763 nan 8.250 nan 0.000 0.441 57 E N -0.119 120.092 120.200 0.018 0.000 2.652 57 E HA 0.014 4.366 4.350 0.003 0.000 0.255 57 E C 0.602 177.217 176.600 0.026 0.000 0.952 57 E CA 2.043 58.455 56.400 0.019 0.000 0.947 57 E CB -0.204 29.505 29.700 0.015 0.000 0.912 57 E HN 0.822 nan 8.360 nan 0.000 0.489 58 G N 3.987 112.801 108.800 0.024 0.000 2.258 58 G HA2 -0.232 3.730 3.960 0.003 0.000 0.233 58 G HA3 -0.232 3.730 3.960 0.003 0.000 0.233 58 G C -0.065 174.855 174.900 0.033 0.000 1.006 58 G CA 0.074 45.190 45.100 0.026 0.000 0.620 58 G HN 0.650 nan 8.290 nan 0.000 0.511 59 D N 0.313 120.741 120.400 0.046 0.000 2.378 59 D HA 0.475 5.117 4.640 0.003 0.000 0.238 59 D C 0.467 176.787 176.300 0.033 0.000 1.180 59 D CA 0.410 54.460 54.000 0.083 0.000 0.895 59 D CB 1.607 42.478 40.800 0.120 0.000 1.192 59 D HN 0.330 nan 8.370 nan 0.000 0.438 60 V N 2.023 121.978 119.914 0.068 0.000 2.588 60 V HA 0.400 4.522 4.120 0.003 0.000 0.304 60 V C 0.087 176.192 176.094 0.018 0.000 1.042 60 V CA -0.752 61.546 62.300 -0.004 0.000 0.877 60 V CB 1.700 33.518 31.823 -0.009 0.000 0.996 60 V HN 0.313 nan 8.190 nan 0.000 0.425 61 I N 5.221 125.723 120.570 -0.114 0.000 2.362 61 I HA 0.423 4.595 4.170 0.003 0.000 0.289 61 I C -0.386 175.656 176.117 -0.125 0.000 0.994 61 I CA -0.402 60.833 61.300 -0.108 0.000 1.158 61 I CB 1.442 39.245 38.000 -0.327 0.000 1.315 61 I HN 0.333 nan 8.210 nan 0.000 0.451 62 L N 6.832 128.035 121.223 -0.033 0.000 2.326 62 L HA 0.563 4.905 4.340 0.003 0.000 0.278 62 L C -0.436 176.429 176.870 -0.008 0.000 1.092 62 L CA -0.665 54.146 54.840 -0.047 0.000 0.810 62 L CB 1.332 43.389 42.059 -0.003 0.000 1.153 62 L HN 0.313 nan 8.230 nan 0.000 0.439 63 V N 2.546 122.447 119.914 -0.022 0.000 2.709 63 V HA 0.181 4.303 4.120 0.003 0.000 0.308 63 V C 0.600 176.820 176.094 0.209 0.000 1.062 63 V CA -0.836 61.537 62.300 0.122 0.000 0.901 63 V CB 2.017 33.952 31.823 0.188 0.000 1.003 63 V HN 0.721 nan 8.190 nan 0.000 0.425 64 K N 3.515 124.052 120.400 0.227 0.000 1.991 64 K HA -0.025 4.297 4.320 0.003 0.000 0.212 64 K C 0.466 177.247 176.600 0.302 0.000 1.049 64 K CA 1.888 58.320 56.287 0.242 0.000 0.932 64 K CB 0.099 32.731 32.500 0.222 0.000 0.717 64 K HN 0.645 nan 8.250 nan 0.000 0.441 65 K N -0.879 119.748 120.400 0.377 0.000 2.477 65 K HA 0.205 4.527 4.320 0.003 0.000 0.255 65 K C 0.332 176.956 176.600 0.041 0.000 0.952 65 K CA -0.582 55.776 56.287 0.117 0.000 0.826 65 K CB 1.630 34.041 32.500 -0.148 0.000 1.331 65 K HN -0.144 nan 8.250 nan 0.000 0.437 66 L N 1.309 122.340 121.223 -0.320 0.000 2.089 66 L HA -0.257 4.085 4.340 0.003 0.000 0.213 66 L C 1.631 178.350 176.870 -0.250 0.000 1.079 66 L CA 1.929 56.363 54.840 -0.677 0.000 0.758 66 L CB -0.310 41.306 42.059 -0.739 0.000 0.891 66 L HN 0.725 nan 8.230 nan 0.000 0.433 67 D N -2.193 118.049 120.400 -0.263 0.000 2.371 67 D HA -0.135 4.507 4.640 0.003 0.000 0.221 67 D C 1.554 177.766 176.300 -0.147 0.000 0.986 67 D CA 0.661 54.528 54.000 -0.221 0.000 0.899 67 D CB 0.063 40.697 40.800 -0.276 0.000 0.902 67 D HN 0.404 nan 8.370 nan 0.000 0.530 68 H N -0.803 118.316 119.070 0.082 0.000 2.529 68 H HA 0.135 4.693 4.556 0.003 0.000 0.277 68 H C 1.463 176.905 175.328 0.190 0.000 1.004 68 H CA -0.038 56.070 56.048 0.099 0.000 1.167 68 H CB 0.580 30.386 29.762 0.073 0.000 1.445 68 H HN 0.206 nan 8.280 nan 0.000 0.554 69 L N -0.147 121.278 121.223 0.338 0.000 2.185 69 L HA 0.341 4.683 4.340 0.003 0.000 0.198 69 L C 1.229 178.299 176.870 0.332 0.000 1.079 69 L CA 1.102 56.193 54.840 0.418 0.000 0.780 69 L CB -0.237 42.078 42.059 0.427 0.000 0.955 69 L HN 0.154 nan 8.230 nan 0.000 0.462 70 G N -1.508 107.417 108.800 0.208 0.000 2.667 70 G HA2 0.348 4.310 3.960 0.003 0.000 0.310 70 G HA3 0.348 4.310 3.960 0.003 0.000 0.310 70 G C 0.365 175.334 174.900 0.115 0.000 1.259 70 G CA -0.246 44.944 45.100 0.150 0.000 1.019 70 G HN 0.219 nan 8.290 nan 0.000 0.496 71 R N -0.707 119.845 120.500 0.086 0.000 2.119 71 R HA 0.084 4.426 4.340 0.003 0.000 0.222 71 R C -0.303 176.020 176.300 0.040 0.000 1.088 71 R CA 1.089 57.227 56.100 0.063 0.000 0.984 71 R CB -0.425 29.907 30.300 0.054 0.000 0.884 71 R HN 0.583 nan 8.270 nan 0.000 0.447 72 D N -1.390 119.030 120.400 0.033 0.000 2.652 72 D HA 0.160 4.802 4.640 0.003 0.000 0.285 72 D C 0.269 176.576 176.300 0.012 0.000 1.173 72 D CA -0.683 53.326 54.000 0.015 0.000 0.981 72 D CB 0.537 41.343 40.800 0.010 0.000 1.440 72 D HN -0.233 nan 8.370 nan 0.000 0.485 73 T N -0.260 114.292 114.554 -0.003 0.000 2.684 73 T HA -0.080 4.272 4.350 0.003 0.000 0.267 73 T C 1.860 176.563 174.700 0.005 0.000 1.036 73 T CA 2.338 64.433 62.100 -0.008 0.000 1.148 73 T CB -0.578 68.279 68.868 -0.019 0.000 0.863 73 T HN 0.611 nan 8.240 nan 0.000 0.436 74 A N 1.272 124.095 122.820 0.006 0.000 1.972 74 A HA -0.031 4.291 4.320 0.003 0.000 0.219 74 A C 1.323 178.917 177.584 0.016 0.000 1.169 74 A CA 1.079 53.121 52.037 0.009 0.000 0.635 74 A CB -0.583 18.420 19.000 0.005 0.000 0.810 74 A HN 0.515 nan 8.150 nan 0.000 0.446 78 Q N 2.153 121.968 119.800 0.025 0.000 2.084 78 Q HA -0.050 4.292 4.340 0.003 0.000 0.202 78 Q C 2.025 178.019 176.000 -0.011 0.000 0.978 78 Q CA 2.183 57.986 55.803 0.001 0.000 0.844 78 Q CB -0.236 28.495 28.738 -0.011 0.000 0.898 78 Q HN 0.587 nan 8.270 nan 0.000 0.426 79 L N -0.489 120.746 121.223 0.019 0.000 2.056 79 L HA -0.141 4.201 4.340 0.003 0.000 0.207 79 L C 2.382 179.330 176.870 0.129 0.000 1.078 79 L CA 1.005 55.860 54.840 0.025 0.000 0.749 79 L CB -0.472 41.647 42.059 0.100 0.000 0.901 79 L HN 0.264 nan 8.230 nan 0.000 0.433 80 I N -0.097 120.570 120.570 0.162 0.000 2.163 80 I HA -0.314 3.858 4.170 0.003 0.000 0.243 80 I C 2.546 178.736 176.117 0.121 0.000 1.085 80 I CA 1.510 62.920 61.300 0.183 0.000 1.347 80 I CB -0.262 37.840 38.000 0.170 0.000 1.044 80 I HN 0.208 nan 8.210 nan 0.000 0.408 81 K N 0.400 120.836 120.400 0.060 0.000 2.097 81 K HA -0.165 4.157 4.320 0.003 0.000 0.205 81 K C 2.008 178.599 176.600 -0.016 0.000 1.050 81 K CA 1.205 57.507 56.287 0.024 0.000 0.938 81 K CB -0.097 32.408 32.500 0.008 0.000 0.718 81 K HN 0.358 nan 8.250 nan 0.000 0.442 82 E N 0.228 120.382 120.200 -0.076 0.000 2.017 82 E HA -0.176 4.176 4.350 0.003 0.000 0.193 82 E C 1.897 178.379 176.600 -0.197 0.000 0.997 82 E CA 1.411 57.696 56.400 -0.191 0.000 0.804 82 E CB -0.188 29.306 29.700 -0.343 0.000 0.757 82 E HN 0.239 nan 8.360 nan 0.000 0.448 83 F N 1.351 121.258 119.950 -0.073 0.000 2.126 83 F HA -0.222 4.306 4.527 0.002 0.000 0.299 83 F C 2.395 178.157 175.800 -0.064 0.000 1.096 83 F CA 1.115 59.062 58.000 -0.088 0.000 1.255 83 F CB -0.085 38.850 39.000 -0.107 0.000 0.997 83 F HN 0.091 nan 8.300 nan 0.000 0.479 84 D N 0.389 120.869 120.400 0.135 0.000 2.178 84 D HA -0.175 4.467 4.640 0.003 0.000 0.201 84 D C 2.183 178.505 176.300 0.037 0.000 0.980 84 D CA 1.185 55.229 54.000 0.072 0.000 0.842 84 D CB 0.050 40.886 40.800 0.059 0.000 0.948 84 D HN 0.299 nan 8.370 nan 0.000 0.472 85 A N 0.324 123.151 122.820 0.013 0.000 2.066 85 A HA -0.106 4.216 4.320 0.003 0.000 0.218 85 A C 2.042 179.621 177.584 -0.008 0.000 1.157 85 A CA 0.703 52.736 52.037 -0.007 0.000 0.670 85 A CB -0.251 18.732 19.000 -0.030 0.000 0.804 85 A HN 0.276 nan 8.150 nan 0.000 0.453 86 Q N -1.524 118.276 119.800 -0.000 0.000 2.451 86 Q HA 0.195 4.537 4.340 0.003 0.000 0.206 86 Q C 1.045 177.057 176.000 0.021 0.000 0.947 86 Q CA 0.376 56.182 55.803 0.005 0.000 0.937 86 Q CB 0.098 28.846 28.738 0.017 0.000 1.025 86 Q HN 0.850 nan 8.270 nan 0.000 0.511 87 G N 0.695 109.513 108.800 0.029 0.000 2.137 87 G HA2 -0.225 3.737 3.960 0.003 0.000 0.237 87 G HA3 -0.225 3.737 3.960 0.003 0.000 0.237 87 G C -0.095 174.821 174.900 0.028 0.000 1.002 87 G CA 0.045 45.160 45.100 0.026 0.000 0.702 87 G HN 0.197 nan 8.290 nan 0.000 0.515 88 V N 1.359 121.302 119.914 0.048 0.000 2.435 88 V HA 0.757 4.879 4.120 0.003 0.000 0.290 88 V C 0.711 176.798 176.094 -0.011 0.000 1.030 88 V CA 0.001 62.311 62.300 0.016 0.000 0.881 88 V CB 1.712 33.561 31.823 0.043 0.000 0.983 88 V HN 0.943 nan 8.190 nan 0.000 0.445 89 S N 5.388 121.050 115.700 -0.063 0.000 2.638 89 S HA 0.828 5.300 4.470 0.003 0.000 0.298 89 S C -0.768 173.723 174.600 -0.182 0.000 1.111 89 S CA -0.758 57.393 58.200 -0.082 0.000 1.027 89 S CB 1.757 64.927 63.200 -0.050 0.000 1.064 89 S HN 0.457 nan 8.310 nan 0.000 0.525 90 I N 1.284 121.718 120.570 -0.226 0.000 2.433 90 I HA 0.512 4.684 4.170 0.003 0.000 0.292 90 I C -0.110 175.729 176.117 -0.463 0.000 1.001 90 I CA -0.699 60.355 61.300 -0.410 0.000 1.119 90 I CB 1.926 39.597 38.000 -0.548 0.000 1.289 90 I HN 0.659 nan 8.210 nan 0.000 0.438 91 R N 5.902 126.150 120.500 -0.421 0.000 2.343 91 R HA 0.478 4.820 4.340 0.003 0.000 0.320 91 R C -1.728 174.363 176.300 -0.349 0.000 0.956 91 R CA -0.254 55.670 56.100 -0.292 0.000 0.836 91 R CB 0.535 30.761 30.300 -0.124 0.000 1.151 91 R HN 0.347 nan 8.270 nan 0.000 0.450 92 F N 6.255 126.212 119.950 0.013 0.000 2.390 92 F HA 0.276 4.806 4.527 0.004 0.000 0.361 92 F C 1.284 177.095 175.800 0.019 0.000 1.124 92 F CA -0.576 57.438 58.000 0.024 0.000 1.149 92 F CB 0.691 39.700 39.000 0.016 0.000 1.160 92 F HN 0.494 nan 8.300 nan 0.000 0.501 93 I N 1.606 122.278 120.570 0.169 0.000 2.099 93 I HA -0.283 3.889 4.170 0.003 0.000 0.239 93 I C 1.727 177.902 176.117 0.097 0.000 1.066 93 I CA 1.427 62.788 61.300 0.102 0.000 1.324 93 I CB -0.168 37.878 38.000 0.078 0.000 1.037 93 I HN 0.517 nan 8.210 nan 0.000 0.401 94 D N 0.669 121.134 120.400 0.107 0.000 2.178 94 D HA -0.164 4.478 4.640 0.003 0.000 0.201 94 D C 1.734 178.067 176.300 0.055 0.000 0.980 94 D CA 1.194 55.237 54.000 0.071 0.000 0.842 94 D CB -0.342 40.498 40.800 0.067 0.000 0.948 94 D HN 0.405 nan 8.370 nan 0.000 0.472 95 D N -0.466 119.978 120.400 0.074 0.000 2.289 95 D HA 0.047 4.689 4.640 0.003 0.000 0.207 95 D C 1.232 177.562 176.300 0.050 0.000 0.966 95 D CA 0.907 54.933 54.000 0.042 0.000 0.868 95 D CB 0.356 41.164 40.800 0.014 0.000 0.943 95 D HN 0.229 nan 8.370 nan 0.000 0.514 96 G N 1.743 110.588 108.800 0.076 0.000 2.298 96 G HA2 -0.264 3.698 3.960 0.003 0.000 0.287 96 G HA3 -0.264 3.698 3.960 0.003 0.000 0.287 96 G C 0.006 174.936 174.900 0.050 0.000 1.075 96 G CA 0.001 45.133 45.100 0.053 0.000 0.960 96 G HN 0.333 nan 8.290 nan 0.000 0.502 97 I N 0.215 120.846 120.570 0.100 0.000 2.569 97 I HA 0.400 4.572 4.170 0.003 0.000 0.290 97 I C 0.096 176.288 176.117 0.125 0.000 1.088 97 I CA -0.741 60.616 61.300 0.096 0.000 1.047 97 I CB 2.277 40.343 38.000 0.111 0.000 1.237 97 I HN 0.110 nan 8.210 nan 0.000 0.421 98 S N 1.885 117.611 115.700 0.043 0.000 2.525 98 S HA 0.204 4.676 4.470 0.003 0.000 0.290 98 S C 1.120 175.738 174.600 0.030 0.000 1.152 98 S CA -0.594 57.609 58.200 0.006 0.000 1.072 98 S CB 1.669 64.857 63.200 -0.020 0.000 1.027 98 S HN 0.813 nan 8.310 nan 0.000 0.500 99 T N -1.143 113.423 114.554 0.020 0.000 3.007 99 T HA -0.124 4.228 4.350 0.003 0.000 0.270 99 T C 0.850 175.570 174.700 0.033 0.000 1.107 99 T CA 1.219 63.353 62.100 0.057 0.000 1.118 99 T CB -0.368 68.536 68.868 0.060 0.000 0.889 99 T HN 0.695 nan 8.240 nan 0.000 0.506 100 D N 1.734 122.142 120.400 0.013 0.000 2.340 100 D HA 0.096 4.738 4.640 0.003 0.000 0.217 100 D C 0.816 177.131 176.300 0.026 0.000 1.081 100 D CA -0.195 53.817 54.000 0.021 0.000 0.842 100 D CB -0.268 40.540 40.800 0.014 0.000 0.934 100 D HN 0.558 nan 8.370 nan 0.000 0.511 101 S N -0.132 115.573 115.700 0.008 0.000 2.707 101 S HA 0.245 4.717 4.470 0.003 0.000 0.276 101 S C 1.267 175.870 174.600 0.006 0.000 1.179 101 S CA -0.694 57.504 58.200 -0.003 0.000 0.992 101 S CB 0.439 63.591 63.200 -0.079 0.000 1.030 101 S HN 0.244 nan 8.310 nan 0.000 0.554 102 Y N -0.379 119.936 120.300 0.025 0.000 2.352 102 Y HA 0.123 4.675 4.550 0.003 0.000 0.292 102 Y C 1.558 177.473 175.900 0.026 0.000 1.136 102 Y CA 0.748 58.861 58.100 0.022 0.000 1.227 102 Y CB -0.711 37.760 38.460 0.017 0.000 0.991 102 Y HN 0.519 nan 8.280 nan 0.000 0.545 103 I N 0.879 121.096 120.570 -0.589 0.000 2.277 103 I HA -0.065 4.107 4.170 0.003 0.000 0.243 103 I C 2.773 178.809 176.117 -0.134 0.000 1.094 103 I CA 1.164 62.221 61.300 -0.405 0.000 1.393 103 I CB -0.828 36.871 38.000 -0.501 0.000 1.078 103 I HN 0.415 nan 8.210 nan 0.000 0.417 104 G N 1.381 110.127 108.800 -0.090 0.000 2.440 104 G HA2 -0.151 3.811 3.960 0.003 0.000 0.218 104 G HA3 -0.151 3.811 3.960 0.003 0.000 0.218 104 G C 1.158 176.074 174.900 0.027 0.000 1.154 104 G CA 0.450 45.554 45.100 0.006 0.000 0.767 104 G HN 0.158 nan 8.290 nan 0.000 0.552 108 V N 0.931 120.859 119.914 0.024 0.000 2.295 108 V HA -0.264 3.858 4.120 0.003 0.000 0.246 108 V C 2.530 178.639 176.094 0.024 0.000 1.049 108 V CA 3.240 65.559 62.300 0.031 0.000 1.024 108 V CB -0.821 31.033 31.823 0.051 0.000 0.648 108 V HN 0.668 nan 8.190 nan 0.000 0.447 109 T N 0.152 114.721 114.554 0.026 0.000 2.746 109 T HA -0.106 4.246 4.350 0.003 0.000 0.267 109 T C 1.817 176.527 174.700 0.016 0.000 1.039 109 T CA 1.703 63.817 62.100 0.022 0.000 1.142 109 T CB -0.258 68.626 68.868 0.027 0.000 0.866 109 T HN 0.341 nan 8.240 nan 0.000 0.444 110 I N 0.534 121.113 120.570 0.015 0.000 2.252 110 I HA -0.089 4.083 4.170 0.003 0.000 0.245 110 I C 2.209 178.328 176.117 0.004 0.000 1.102 110 I CA 1.097 62.403 61.300 0.010 0.000 1.385 110 I CB -0.315 37.691 38.000 0.009 0.000 1.064 110 I HN 0.200 nan 8.210 nan 0.000 0.414 111 L N 0.249 121.473 121.223 0.001 0.000 2.072 111 L HA -0.154 4.188 4.340 0.003 0.000 0.205 111 L C 2.787 179.657 176.870 0.000 0.000 1.079 111 L CA 1.513 56.351 54.840 -0.004 0.000 0.752 111 L CB -0.615 41.437 42.059 -0.011 0.000 0.906 111 L HN 0.329 nan 8.230 nan 0.000 0.436 112 S N 0.127 115.831 115.700 0.005 0.000 2.402 112 S HA -0.111 4.361 4.470 0.003 0.000 0.229 112 S C 2.166 176.769 174.600 0.004 0.000 1.021 112 S CA 0.743 58.946 58.200 0.006 0.000 0.974 112 S CB -0.404 62.802 63.200 0.010 0.000 0.800 112 S HN 0.354 nan 8.310 nan 0.000 0.484 113 A N 1.846 124.669 122.820 0.005 0.000 1.877 113 A HA 0.033 4.355 4.320 0.003 0.000 0.216 113 A C 2.424 180.009 177.584 0.002 0.000 1.186 113 A CA 1.751 53.791 52.037 0.004 0.000 0.620 113 A CB -1.169 17.834 19.000 0.006 0.000 0.822 113 A HN 0.422 nan 8.150 nan 0.000 0.443 114 V N -0.136 119.778 119.914 0.001 0.000 2.295 114 V HA -0.230 3.892 4.120 0.003 0.000 0.246 114 V C 3.071 179.164 176.094 -0.002 0.000 1.049 114 V CA 1.940 64.239 62.300 -0.001 0.000 1.024 114 V CB -1.311 30.510 31.823 -0.004 0.000 0.648 114 V HN 0.617 nan 8.190 nan 0.000 0.447 115 A N -0.260 122.559 122.820 -0.002 0.000 1.940 115 A HA -0.324 3.998 4.320 0.003 0.000 0.219 115 A C 2.196 179.779 177.584 -0.001 0.000 1.176 115 A CA 2.304 54.340 52.037 -0.002 0.000 0.631 115 A CB -0.566 18.433 19.000 -0.001 0.000 0.814 115 A HN 0.579 nan 8.150 nan 0.000 0.446 116 Q N -0.148 119.652 119.800 -0.000 0.000 2.124 116 Q HA -0.009 4.333 4.340 0.003 0.000 0.202 116 Q C 1.970 177.970 176.000 -0.000 0.000 0.977 116 Q CA 2.072 57.874 55.803 -0.000 0.000 0.850 116 Q CB -0.547 28.192 28.738 0.001 0.000 0.901 116 Q HN 0.547 nan 8.270 nan 0.000 0.429 117 A N 0.286 123.106 122.820 -0.000 0.000 1.898 117 A HA -0.193 4.129 4.320 0.003 0.000 0.216 117 A C 1.913 179.496 177.584 -0.001 0.000 1.181 117 A CA 1.576 53.613 52.037 -0.000 0.000 0.620 117 A CB -0.562 18.438 19.000 -0.000 0.000 0.819 117 A HN 0.558 nan 8.150 nan 0.000 0.442 118 E N -0.515 119.684 120.200 -0.001 0.000 2.110 118 E HA -0.172 4.180 4.350 0.003 0.000 0.193 118 E C 2.330 178.929 176.600 -0.001 0.000 0.988 118 E CA 1.060 57.459 56.400 -0.002 0.000 0.804 118 E CB -0.124 29.575 29.700 -0.002 0.000 0.745 118 E HN 0.525 nan 8.360 nan 0.000 0.458 119 R N 0.346 120.846 120.500 -0.001 0.000 2.075 119 R HA -0.086 4.256 4.340 0.003 0.000 0.232 119 R C 2.393 178.692 176.300 -0.001 0.000 1.126 119 R CA 0.896 56.995 56.100 -0.001 0.000 0.963 119 R CB -0.100 30.200 30.300 -0.001 0.000 0.858 119 R HN 0.172 nan 8.270 nan 0.000 0.435 120 Q N 0.446 120.245 119.800 -0.001 0.000 2.135 120 Q HA -0.186 4.156 4.340 0.003 0.000 0.204 120 Q C 2.063 178.063 176.000 -0.001 0.000 0.981 120 Q CA 1.309 57.112 55.803 -0.001 0.000 0.856 120 Q CB -0.253 28.484 28.738 -0.001 0.000 0.902 120 Q HN 0.299 nan 8.270 nan 0.000 0.425 121 R N 0.456 120.956 120.500 -0.001 0.000 2.083 121 R HA -0.112 4.230 4.340 0.003 0.000 0.237 121 R C 2.339 178.638 176.300 -0.001 0.000 1.137 121 R CA 1.183 57.282 56.100 -0.001 0.000 0.951 121 R CB -0.228 30.071 30.300 -0.001 0.000 0.851 121 R HN 0.197 nan 8.270 nan 0.000 0.434 122 I N 0.695 121.265 120.570 -0.001 0.000 2.226 122 I HA -0.308 3.864 4.170 0.003 0.000 0.245 122 I C 2.195 178.312 176.117 -0.001 0.000 1.100 122 I CA 1.170 62.470 61.300 -0.001 0.000 1.374 122 I CB -0.221 37.779 38.000 -0.001 0.000 1.057 122 I HN 0.244 nan 8.210 nan 0.000 0.413 123 L N 0.313 121.535 121.223 -0.001 0.000 2.079 123 L HA -0.243 4.099 4.340 0.003 0.000 0.210 123 L C 2.587 179.457 176.870 -0.001 0.000 1.081 123 L CA 1.505 56.344 54.840 -0.001 0.000 0.752 123 L CB -0.533 41.525 42.059 -0.001 0.000 0.896 123 L HN 0.335 nan 8.230 nan 0.000 0.433 124 E N 0.244 120.444 120.200 -0.001 0.000 2.106 124 E HA -0.199 4.153 4.350 0.003 0.000 0.192 124 E C 2.334 178.934 176.600 -0.001 0.000 0.984 124 E CA 0.853 57.252 56.400 -0.001 0.000 0.806 124 E CB 0.158 29.858 29.700 -0.001 0.000 0.750 124 E HN 0.360 nan 8.360 nan 0.000 0.458 125 R N -0.410 120.090 120.500 -0.001 0.000 2.115 125 R HA -0.036 4.306 4.340 0.003 0.000 0.226 125 R C 2.291 178.591 176.300 -0.001 0.000 1.100 125 R CA 1.590 57.689 56.100 -0.001 0.000 0.980 125 R CB -0.094 30.206 30.300 -0.001 0.000 0.875 125 R HN 0.179 nan 8.270 nan 0.000 0.445 126 T N 0.865 115.419 114.554 -0.001 0.000 2.770 126 T HA -0.115 4.237 4.350 0.003 0.000 0.263 126 T C 1.589 176.289 174.700 -0.001 0.000 1.039 126 T CA 1.035 63.135 62.100 -0.001 0.000 1.142 126 T CB -0.286 68.582 68.868 -0.001 0.000 0.868 126 T HN 0.296 nan 8.240 nan 0.000 0.435 127 N N 1.129 119.829 118.700 -0.001 0.000 2.244 127 N HA -0.061 4.681 4.740 0.003 0.000 0.183 127 N C 0.680 176.190 175.510 -0.001 0.000 1.016 127 N CA 0.899 53.948 53.050 -0.001 0.000 0.866 127 N CB 0.247 38.733 38.487 -0.001 0.000 0.980 127 N HN 0.559 nan 8.380 nan 0.000 0.430 128 E N 0.000 120.200 120.200 -0.001 0.000 2.725 128 E HA 0.000 4.352 4.350 0.003 0.000 0.291 128 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 128 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440