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 1bao_1_B DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINFTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.034 176.094 -0.100 0.000 1.182 3 V CA 0.000 nan 62.300 nan 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 3.166 123.670 120.570 -0.110 0.000 2.337 4 I HA 0.445 4.618 4.170 0.005 0.000 0.291 4 I C 0.069 176.173 176.117 -0.022 0.000 1.046 4 I CA -0.124 61.141 61.300 -0.060 0.000 1.324 4 I CB 1.127 39.070 38.000 -0.095 0.000 1.409 4 I HN 0.846 nan 8.210 nan 0.000 0.494 5 N N 3.631 122.317 118.700 -0.023 0.000 2.471 5 N HA 0.021 4.763 4.740 0.005 0.000 0.270 5 N C -0.377 175.099 175.510 -0.058 0.000 1.490 5 N CA -0.479 52.569 53.050 -0.004 0.000 0.850 5 N CB 0.240 38.668 38.487 -0.098 0.000 1.411 5 N HN 0.511 nan 8.380 nan 0.000 0.488 6 T N -3.294 111.226 114.554 -0.056 0.000 2.925 6 T HA 0.492 4.845 4.350 0.005 0.000 0.285 6 T C 0.874 175.529 174.700 -0.074 0.000 1.021 6 T CA -0.582 61.457 62.100 -0.102 0.000 1.042 6 T CB 0.769 69.626 68.868 -0.017 0.000 1.037 6 T HN -0.143 nan 8.240 nan 0.000 0.481 7 F N 1.007 120.988 119.950 0.052 0.000 2.091 7 F HA -0.094 4.436 4.527 0.004 0.000 0.299 7 F C 2.267 178.098 175.800 0.052 0.000 1.103 7 F CA 1.709 59.741 58.000 0.055 0.000 1.228 7 F CB -0.535 38.491 39.000 0.044 0.000 0.984 7 F HN 0.603 nan 8.300 nan 0.000 0.477 8 D N -0.669 119.865 120.400 0.223 0.000 2.123 8 D HA -0.053 4.589 4.640 0.005 0.000 0.200 8 D C 2.536 178.900 176.300 0.107 0.000 0.976 8 D CA 1.376 55.460 54.000 0.141 0.000 0.831 8 D CB -0.882 39.981 40.800 0.106 0.000 0.974 8 D HN 0.320 nan 8.370 nan 0.000 0.469 9 G N 0.811 109.665 108.800 0.091 0.000 2.418 9 G HA2 -0.187 3.776 3.960 0.005 0.000 0.217 9 G HA3 -0.187 3.776 3.960 0.005 0.000 0.217 9 G C 1.853 176.820 174.900 0.112 0.000 1.158 9 G CA 0.750 45.903 45.100 0.088 0.000 0.771 9 G HN 0.216 nan 8.290 nan 0.000 0.545 10 V N 1.550 121.519 119.914 0.092 0.000 2.323 10 V HA -0.060 4.063 4.120 0.005 0.000 0.244 10 V C 3.323 179.468 176.094 0.085 0.000 1.041 10 V CA 1.806 64.151 62.300 0.076 0.000 1.025 10 V CB -0.943 30.900 31.823 0.034 0.000 0.656 10 V HN 0.473 nan 8.190 nan 0.000 0.451 11 A N 0.403 123.289 122.820 0.109 0.000 1.884 11 A HA -0.333 3.990 4.320 0.005 0.000 0.219 11 A C 2.000 179.616 177.584 0.054 0.000 1.197 11 A CA 2.504 54.603 52.037 0.105 0.000 0.637 11 A CB -0.831 18.243 19.000 0.123 0.000 0.827 11 A HN 0.547 nan 8.150 nan 0.000 0.450 12 D N -2.040 118.391 120.400 0.051 0.000 2.097 12 D HA -0.140 4.503 4.640 0.005 0.000 0.195 12 D C 1.764 178.047 176.300 -0.029 0.000 0.989 12 D CA 1.543 55.542 54.000 -0.002 0.000 0.827 12 D CB -0.543 40.272 40.800 0.024 0.000 0.966 12 D HN 0.579 nan 8.370 nan 0.000 0.456 13 Y N 1.222 121.497 120.300 -0.042 0.000 2.165 13 Y HA -0.172 4.380 4.550 0.004 0.000 0.286 13 Y C 2.317 178.139 175.900 -0.130 0.000 1.155 13 Y CA 1.253 59.356 58.100 0.004 0.000 1.164 13 Y CB -0.347 38.148 38.460 0.059 0.000 0.978 13 Y HN -0.076 nan 8.280 nan 0.000 0.513 14 L N -0.275 120.954 121.223 0.011 0.000 2.012 14 L HA -0.321 4.021 4.340 0.005 0.000 0.210 14 L C 2.541 179.064 176.870 -0.578 0.000 1.073 14 L CA 1.791 56.511 54.840 -0.200 0.000 0.748 14 L CB -0.603 41.388 42.059 -0.113 0.000 0.891 14 L HN 0.299 nan 8.230 nan 0.000 0.431 15 Q N -1.099 118.432 119.800 -0.449 0.000 2.170 15 Q HA -0.169 4.174 4.340 0.005 0.000 0.203 15 Q C 2.032 177.529 176.000 -0.838 0.000 0.976 15 Q CA 1.953 57.428 55.803 -0.545 0.000 0.858 15 Q CB -0.033 28.583 28.738 -0.205 0.000 0.907 15 Q HN 0.559 nan 8.270 nan 0.000 0.433 16 T N -0.843 113.170 114.554 -0.902 0.000 2.953 16 T HA -0.031 4.321 4.350 0.005 0.000 0.247 16 T C 1.007 174.837 174.700 -1.450 0.000 1.029 16 T CA 0.791 62.239 62.100 -1.088 0.000 1.144 16 T CB -0.123 67.980 68.868 -1.275 0.000 0.870 16 T HN 0.260 nan 8.240 nan 0.000 0.446 17 Y N 0.336 120.101 120.300 -0.891 0.000 2.478 17 Y HA 0.247 4.799 4.550 0.003 0.000 0.261 17 Y C 0.543 176.098 175.900 -0.574 0.000 1.127 17 Y CA -0.673 57.022 58.100 -0.675 0.000 1.288 17 Y CB -0.627 37.453 38.460 -0.633 0.000 1.084 17 Y HN 0.388 nan 8.280 nan 0.000 0.530 18 H N -0.157 118.623 119.070 -0.483 0.000 2.791 18 H HA -0.186 4.373 4.556 0.005 0.000 0.302 18 H C -0.555 174.756 175.328 -0.027 0.000 1.198 18 H CA 0.516 56.199 56.048 -0.609 0.000 1.145 18 H CB -2.078 27.442 29.762 -0.403 0.000 1.385 18 H HN 0.396 nan 8.280 nan 0.000 0.409 19 K N -1.401 119.059 120.400 0.100 0.000 2.642 19 K HA 0.603 4.926 4.320 0.005 0.000 0.290 19 K C -1.247 175.459 176.600 0.178 0.000 1.006 19 K CA -1.027 55.379 56.287 0.197 0.000 0.869 19 K CB 1.362 33.987 32.500 0.209 0.000 1.499 19 K HN 0.039 nan 8.250 nan 0.000 0.403 20 L N 1.787 123.056 121.223 0.077 0.000 2.421 20 L HA 0.534 4.877 4.340 0.005 0.000 0.263 20 L C -1.885 174.947 176.870 -0.063 0.000 1.122 20 L CA -2.035 52.761 54.840 -0.073 0.000 0.804 20 L CB 0.734 42.647 42.059 -0.243 0.000 1.150 20 L HN 0.603 nan 8.230 nan 0.000 0.457 21 P HA -0.011 nan 4.420 nan 0.000 0.270 21 P C -0.372 176.890 177.300 -0.063 0.000 1.223 21 P CA -0.212 62.590 63.100 -0.495 0.000 0.785 21 P CB 0.544 31.892 31.700 -0.587 0.000 0.923 22 D N 0.625 120.964 120.400 -0.101 0.000 2.354 22 D HA -0.137 4.506 4.640 0.005 0.000 0.216 22 D C 1.284 177.555 176.300 -0.049 0.000 0.970 22 D CA 0.961 54.939 54.000 -0.036 0.000 0.905 22 D CB -0.413 40.357 40.800 -0.050 0.000 0.903 22 D HN 0.519 nan 8.370 nan 0.000 0.508 23 N N -0.179 118.454 118.700 -0.112 0.000 2.434 23 N HA -0.143 4.600 4.740 0.005 0.000 0.196 23 N C -0.329 174.972 175.510 -0.348 0.000 1.183 23 N CA -0.034 52.880 53.050 -0.228 0.000 0.849 23 N CB -0.158 38.155 38.487 -0.290 0.000 0.992 23 N HN 0.114 nan 8.380 nan 0.000 0.460 24 Y N 1.293 121.548 120.300 -0.074 0.000 2.361 24 Y HA 0.548 5.100 4.550 0.004 0.000 0.332 24 Y C 0.552 176.425 175.900 -0.044 0.000 1.101 24 Y CA -1.036 57.030 58.100 -0.058 0.000 1.137 24 Y CB 1.424 39.859 38.460 -0.042 0.000 1.207 24 Y HN -0.023 nan 8.280 nan 0.000 0.463 25 I N -0.489 120.141 120.570 0.100 0.000 2.722 25 I HA 0.610 4.782 4.170 0.005 0.000 0.295 25 I C -0.192 175.947 176.117 0.037 0.000 1.161 25 I CA -1.111 60.212 61.300 0.039 0.000 1.032 25 I CB 2.127 40.112 38.000 -0.026 0.000 1.244 25 I HN 0.548 nan 8.210 nan 0.000 0.421 26 T N 0.403 114.988 114.554 0.052 0.000 2.754 26 T HA 0.322 4.675 4.350 0.005 0.000 0.286 26 T C 0.831 175.548 174.700 0.028 0.000 0.997 26 T CA -0.442 61.694 62.100 0.060 0.000 0.982 26 T CB 1.355 70.272 68.868 0.081 0.000 1.027 26 T HN 0.781 nan 8.240 nan 0.000 0.529 27 K N 0.017 120.455 120.400 0.063 0.000 2.103 27 K HA -0.091 4.232 4.320 0.005 0.000 0.207 27 K C 2.659 179.375 176.600 0.193 0.000 1.048 27 K CA 1.369 57.734 56.287 0.131 0.000 0.930 27 K CB -0.345 32.284 32.500 0.216 0.000 0.716 27 K HN 0.528 nan 8.250 nan 0.000 0.444 28 S N 0.836 116.618 115.700 0.137 0.000 2.387 28 S HA -0.110 4.362 4.470 0.005 0.000 0.226 28 S C 1.620 176.287 174.600 0.111 0.000 1.026 28 S CA 1.095 59.369 58.200 0.124 0.000 0.972 28 S CB -0.038 63.216 63.200 0.090 0.000 0.814 28 S HN 0.333 nan 8.310 nan 0.000 0.477 29 E N 1.350 121.601 120.200 0.085 0.000 2.051 29 E HA -0.084 4.269 4.350 0.005 0.000 0.192 29 E C 2.374 179.018 176.600 0.073 0.000 0.991 29 E CA 1.024 57.463 56.400 0.065 0.000 0.799 29 E CB -0.257 29.469 29.700 0.043 0.000 0.748 29 E HN 0.482 nan 8.360 nan 0.000 0.449 30 A N 1.182 124.040 122.820 0.063 0.000 1.883 30 A HA -0.290 4.032 4.320 0.005 0.000 0.217 30 A C 2.079 179.826 177.584 0.272 0.000 1.186 30 A CA 1.653 53.730 52.037 0.067 0.000 0.624 30 A CB -0.558 18.321 19.000 -0.202 0.000 0.822 30 A HN 0.181 nan 8.150 nan 0.000 0.444 31 Q N -0.756 119.255 119.800 0.352 0.000 2.096 31 Q HA -0.120 4.223 4.340 0.005 0.000 0.204 31 Q C 2.369 178.467 176.000 0.162 0.000 0.982 31 Q CA 1.497 57.473 55.803 0.288 0.000 0.850 31 Q CB -0.417 28.452 28.738 0.217 0.000 0.901 31 Q HN 0.693 nan 8.270 nan 0.000 0.422 32 A N 0.463 123.358 122.820 0.126 0.000 2.024 32 A HA -0.135 4.187 4.320 0.005 0.000 0.220 32 A C 1.856 179.487 177.584 0.078 0.000 1.164 32 A CA 1.060 53.148 52.037 0.084 0.000 0.643 32 A CB -0.409 18.633 19.000 0.070 0.000 0.806 32 A HN 0.314 nan 8.150 nan 0.000 0.451 33 L N -2.095 119.186 121.223 0.096 0.000 2.509 33 L HA 0.219 4.562 4.340 0.005 0.000 0.222 33 L C 1.649 178.579 176.870 0.100 0.000 1.123 33 L CA 0.628 55.517 54.840 0.082 0.000 0.856 33 L CB 0.056 42.158 42.059 0.072 0.000 0.985 33 L HN 0.579 nan 8.230 nan 0.000 0.456 34 G N -1.255 107.622 108.800 0.128 0.000 2.175 34 G HA2 -0.267 3.696 3.960 0.005 0.000 0.182 34 G HA3 -0.267 3.696 3.960 0.005 0.000 0.182 34 G C -0.235 174.769 174.900 0.174 0.000 1.003 34 G CA -0.398 44.771 45.100 0.115 0.000 0.666 34 G HN 0.235 nan 8.290 nan 0.000 0.506 35 W N 1.823 123.127 121.300 0.008 0.000 2.216 35 W HA 0.537 5.200 4.660 0.004 0.000 0.326 35 W C -0.195 176.330 176.519 0.010 0.000 1.319 35 W CA -0.570 56.777 57.345 0.004 0.000 1.213 35 W CB 0.976 30.437 29.460 0.002 0.000 1.171 35 W HN 0.319 nan 8.180 nan 0.000 0.557 36 V N 9.135 128.848 119.914 -0.335 0.000 2.326 36 V HA 0.328 4.450 4.120 0.005 0.000 0.281 36 V C 1.090 176.737 176.094 -0.745 0.000 1.015 36 V CA -0.168 61.848 62.300 -0.474 0.000 0.823 36 V CB 0.176 31.882 31.823 -0.195 0.000 1.009 36 V HN 0.903 nan 8.190 nan 0.000 0.436 37 A N 3.672 125.831 122.820 -1.100 0.000 1.892 37 A HA -0.154 4.168 4.320 0.005 0.000 0.218 37 A C 2.211 179.711 177.584 -0.140 0.000 1.188 37 A CA 2.588 54.142 52.037 -0.805 0.000 0.631 37 A CB -0.394 18.252 19.000 -0.591 0.000 0.822 37 A HN 0.695 nan 8.150 nan 0.000 0.447 38 S N -0.795 114.836 115.700 -0.114 0.000 2.547 38 S HA -0.020 4.453 4.470 0.005 0.000 0.235 38 S C 1.511 176.220 174.600 0.181 0.000 0.980 38 S CA 1.075 59.332 58.200 0.096 0.000 0.941 38 S CB -0.062 63.142 63.200 0.006 0.000 0.763 38 S HN 0.600 nan 8.310 nan 0.000 0.532 39 K N -0.015 120.383 120.400 -0.004 0.000 2.355 39 K HA 0.205 4.528 4.320 0.005 0.000 0.198 39 K C 1.018 177.378 176.600 -0.400 0.000 1.039 39 K CA 0.379 56.608 56.287 -0.095 0.000 1.075 39 K CB 0.624 33.078 32.500 -0.077 0.000 0.870 39 K HN 0.305 nan 8.250 nan 0.000 0.540 40 G N 3.871 112.348 108.800 -0.539 0.000 2.305 40 G HA2 -0.259 3.703 3.960 0.005 0.000 0.287 40 G HA3 -0.259 3.703 3.960 0.005 0.000 0.287 40 G C 0.161 174.970 174.900 -0.151 0.000 1.036 40 G CA 0.760 45.450 45.100 -0.683 0.000 0.887 40 G HN 0.498 nan 8.290 nan 0.000 0.505 41 N N -0.407 118.344 118.700 0.085 0.000 2.238 41 N HA 0.199 4.942 4.740 0.005 0.000 0.222 41 N C 1.660 177.324 175.510 0.257 0.000 1.133 41 N CA 0.196 53.333 53.050 0.145 0.000 0.854 41 N CB 0.162 38.698 38.487 0.082 0.000 1.041 41 N HN 0.413 nan 8.380 nan 0.000 0.510 42 L N 1.101 122.527 121.223 0.339 0.000 2.042 42 L HA 0.027 4.370 4.340 0.005 0.000 0.210 42 L C 2.223 179.157 176.870 0.106 0.000 1.076 42 L CA 1.903 56.800 54.840 0.094 0.000 0.749 42 L CB -0.787 41.100 42.059 -0.287 0.000 0.893 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 A N -1.318 121.601 122.820 0.166 0.000 2.067 43 A HA -0.175 4.147 4.320 0.005 0.000 0.219 43 A C 1.959 179.562 177.584 0.032 0.000 1.158 43 A CA 1.713 53.792 52.037 0.070 0.000 0.661 43 A CB -0.616 18.378 19.000 -0.010 0.000 0.801 43 A HN 0.592 nan 8.150 nan 0.000 0.452 44 D N -0.348 120.081 120.400 0.048 0.000 2.149 44 D HA -0.085 4.558 4.640 0.005 0.000 0.206 44 D C 2.262 178.583 176.300 0.036 0.000 0.967 44 D CA 1.790 55.808 54.000 0.031 0.000 0.848 44 D CB -0.218 40.601 40.800 0.033 0.000 0.998 44 D HN 0.435 nan 8.370 nan 0.000 0.474 45 V N -0.351 119.600 119.914 0.061 0.000 2.488 45 V HA 0.215 4.338 4.120 0.005 0.000 0.246 45 V C 0.871 176.984 176.094 0.032 0.000 1.046 45 V CA 1.351 63.686 62.300 0.058 0.000 1.053 45 V CB -0.235 31.646 31.823 0.098 0.000 0.679 45 V HN 0.088 nan 8.190 nan 0.000 0.458 46 A N 1.803 124.634 122.820 0.019 0.000 2.943 46 A HA 0.752 5.074 4.320 0.005 0.000 0.327 46 A C -2.939 174.637 177.584 -0.014 0.000 1.141 46 A CA -1.416 50.616 52.037 -0.008 0.000 0.773 46 A CB 0.327 19.309 19.000 -0.030 0.000 1.143 46 A HN 0.433 nan 8.150 nan 0.000 0.463 47 P HA 0.305 nan 4.420 nan 0.000 0.267 47 P C 1.117 178.393 177.300 -0.041 0.000 1.209 47 P CA 1.829 64.914 63.100 -0.025 0.000 0.763 47 P CB 0.899 32.583 31.700 -0.027 0.000 0.816 48 G N 1.183 109.952 108.800 -0.051 0.000 2.176 48 G HA2 -0.224 3.739 3.960 0.005 0.000 0.253 48 G HA3 -0.224 3.739 3.960 0.005 0.000 0.253 48 G C 0.170 175.012 174.900 -0.097 0.000 0.979 48 G CA -0.031 45.023 45.100 -0.077 0.000 0.641 48 G HN 0.530 nan 8.290 nan 0.000 0.530 49 K N 0.755 121.112 120.400 -0.072 0.000 2.098 49 K HA 0.834 5.156 4.320 0.005 0.000 0.258 49 K C 0.103 176.640 176.600 -0.105 0.000 0.973 49 K CA -0.316 55.898 56.287 -0.122 0.000 0.898 49 K CB 1.502 33.938 32.500 -0.107 0.000 1.057 49 K HN 0.157 nan 8.250 nan 0.000 0.447 50 S N 1.263 116.805 115.700 -0.262 0.000 2.599 50 S HA 0.540 5.013 4.470 0.005 0.000 0.287 50 S C -0.629 173.818 174.600 -0.254 0.000 1.105 50 S CA -0.838 57.180 58.200 -0.303 0.000 0.899 50 S CB 1.046 64.022 63.200 -0.373 0.000 1.100 50 S HN 0.316 nan 8.310 nan 0.000 0.482 51 I N 2.346 122.748 120.570 -0.281 0.000 2.441 51 I HA 0.596 4.769 4.170 0.005 0.000 0.287 51 I C 0.843 177.051 176.117 0.152 0.000 1.049 51 I CA 0.487 61.692 61.300 -0.159 0.000 1.381 51 I CB 0.192 38.017 38.000 -0.291 0.000 1.409 51 I HN 0.853 nan 8.210 nan 0.000 0.523 52 G N 2.592 111.508 108.800 0.192 0.000 2.519 52 G HA2 0.495 4.458 3.960 0.005 0.000 0.292 52 G HA3 0.495 4.458 3.960 0.005 0.000 0.292 52 G C -0.058 174.932 174.900 0.150 0.000 1.507 52 G CA 0.112 45.331 45.100 0.198 0.000 0.806 52 G HN 0.935 nan 8.290 nan 0.000 0.523 53 G N -0.370 108.530 108.800 0.166 0.000 2.179 53 G HA2 -0.185 3.778 3.960 0.005 0.000 0.220 53 G HA3 -0.185 3.778 3.960 0.005 0.000 0.220 53 G C -0.082 174.910 174.900 0.154 0.000 0.990 53 G CA 0.345 45.568 45.100 0.205 0.000 0.646 53 G HN 0.800 nan 8.290 nan 0.000 0.517 54 D N 0.383 120.866 120.400 0.139 0.000 2.313 54 D HA 0.364 5.006 4.640 0.005 0.000 0.247 54 D C 1.189 177.548 176.300 0.097 0.000 1.094 54 D CA -0.218 53.849 54.000 0.112 0.000 0.925 54 D CB 1.235 42.108 40.800 0.122 0.000 1.188 54 D HN 0.243 nan 8.370 nan 0.000 0.430 55 I N 1.419 122.029 120.570 0.066 0.000 2.710 55 I HA -0.084 4.089 4.170 0.005 0.000 0.286 55 I C 0.172 176.353 176.117 0.107 0.000 1.181 55 I CA 0.340 61.672 61.300 0.054 0.000 1.430 55 I CB 0.154 38.163 38.000 0.015 0.000 1.367 55 I HN 0.208 nan 8.210 nan 0.000 0.577 56 F N 6.106 126.054 119.950 -0.004 0.000 2.402 56 F HA 0.231 4.760 4.527 0.004 0.000 0.355 56 F C 1.232 177.019 175.800 -0.021 0.000 1.123 56 F CA -0.601 57.386 58.000 -0.023 0.000 1.021 56 F CB 1.448 40.448 39.000 0.000 0.000 1.160 56 F HN 0.532 nan 8.300 nan 0.000 0.451 57 S N 3.481 118.787 115.700 -0.656 0.000 2.481 57 S HA -0.107 4.366 4.470 0.005 0.000 0.231 57 S C 1.021 175.319 174.600 -0.502 0.000 0.996 57 S CA 1.028 58.953 58.200 -0.459 0.000 0.942 57 S CB -0.611 62.386 63.200 -0.339 0.000 0.768 57 S HN 0.895 nan 8.310 nan 0.000 0.520 58 N N 0.568 118.728 118.700 -0.899 0.000 2.735 58 N HA -0.223 4.519 4.740 0.005 0.000 0.248 58 N C 0.884 176.227 175.510 -0.278 0.000 1.083 58 N CA 1.282 54.072 53.050 -0.434 0.000 0.703 58 N CB -2.013 36.319 38.487 -0.258 0.000 1.005 58 N HN 0.713 nan 8.380 nan 0.000 0.550 59 R N -0.195 120.114 120.500 -0.319 0.000 2.103 59 R HA -0.122 4.221 4.340 0.005 0.000 0.234 59 R C 1.941 178.172 176.300 -0.115 0.000 1.132 59 R CA 2.220 58.210 56.100 -0.184 0.000 0.925 59 R CB -1.614 28.582 30.300 -0.174 0.000 0.842 59 R HN 0.470 nan 8.270 nan 0.000 0.430 60 E N -0.214 119.931 120.200 -0.091 0.000 2.501 60 E HA 0.129 4.481 4.350 0.005 0.000 0.203 60 E C 1.492 178.071 176.600 -0.034 0.000 1.072 60 E CA 0.381 56.763 56.400 -0.030 0.000 0.885 60 E CB -1.157 28.564 29.700 0.034 0.000 0.813 60 E HN 1.195 nan 8.360 nan 0.000 0.556 61 G N 0.519 109.272 108.800 -0.078 0.000 2.402 61 G HA2 -0.406 3.557 3.960 0.005 0.000 0.300 61 G HA3 -0.406 3.557 3.960 0.005 0.000 0.300 61 G C 1.026 175.861 174.900 -0.107 0.000 0.987 61 G CA 0.985 46.028 45.100 -0.096 0.000 0.881 61 G HN 0.444 nan 8.290 nan 0.000 0.512 62 K N -1.470 118.868 120.400 -0.104 0.000 2.366 62 K HA 0.318 4.641 4.320 0.005 0.000 0.198 62 K C 1.361 177.745 176.600 -0.361 0.000 1.044 62 K CA 0.871 57.103 56.287 -0.092 0.000 0.973 62 K CB 0.043 32.636 32.500 0.155 0.000 0.767 62 K HN 0.601 nan 8.250 nan 0.000 0.475 63 L N 1.507 122.366 121.223 -0.606 0.000 2.331 63 L HA 0.405 4.748 4.340 0.005 0.000 0.275 63 L C -2.430 174.131 176.870 -0.515 0.000 1.022 63 L CA -2.763 51.478 54.840 -0.999 0.000 0.812 63 L CB 1.574 42.566 42.059 -1.779 0.000 1.257 63 L HN -0.035 nan 8.230 nan 0.000 0.435 64 P HA 0.067 nan 4.420 nan 0.000 0.270 64 P C -0.047 177.375 177.300 0.203 0.000 1.242 64 P CA -0.054 63.048 63.100 0.003 0.000 0.768 64 P CB 0.539 32.295 31.700 0.094 0.000 0.820 65 G N 3.063 111.935 108.800 0.119 0.000 2.599 65 G HA2 0.449 4.412 3.960 0.005 0.000 0.264 65 G HA3 0.449 4.412 3.960 0.005 0.000 0.264 65 G C -0.669 174.289 174.900 0.097 0.000 1.200 65 G CA -0.285 44.902 45.100 0.145 0.000 0.896 65 G HN 0.569 nan 8.290 nan 0.000 0.536 66 K N -0.877 119.556 120.400 0.054 0.000 2.663 66 K HA 0.425 4.748 4.320 0.005 0.000 0.267 66 K C -0.041 176.543 176.600 -0.026 0.000 1.004 66 K CA -0.236 56.053 56.287 0.005 0.000 0.947 66 K CB 0.561 33.052 32.500 -0.016 0.000 1.372 66 K HN 0.935 nan 8.250 nan 0.000 0.411 67 S N 0.943 116.628 115.700 -0.025 0.000 2.626 67 S HA 0.315 4.788 4.470 0.005 0.000 0.303 67 S C 1.101 175.667 174.600 -0.058 0.000 1.256 67 S CA 1.328 59.508 58.200 -0.034 0.000 1.069 67 S CB -0.307 nan 63.200 nan 0.000 0.807 67 S HN 1.182 nan 8.310 nan 0.000 0.500 68 G N 1.522 110.284 108.800 -0.064 0.000 2.249 68 G HA2 -0.226 3.736 3.960 0.005 0.000 0.273 68 G HA3 -0.226 3.736 3.960 0.005 0.000 0.273 68 G C 0.084 174.901 174.900 -0.139 0.000 1.036 68 G CA 0.547 45.595 45.100 -0.087 0.000 0.824 68 G HN 1.147 nan 8.290 nan 0.000 0.504 69 R N 0.035 120.446 120.500 -0.148 0.000 2.343 69 R HA 0.613 4.956 4.340 0.005 0.000 0.320 69 R C -0.404 175.724 176.300 -0.286 0.000 0.956 69 R CA 0.038 55.975 56.100 -0.272 0.000 0.836 69 R CB 1.256 31.370 30.300 -0.309 0.000 1.151 69 R HN 0.163 nan 8.270 nan 0.000 0.450 70 T N 3.323 117.650 114.554 -0.379 0.000 2.918 70 T HA 0.539 4.892 4.350 0.005 0.000 0.286 70 T C -1.356 173.063 174.700 -0.468 0.000 1.026 70 T CA -0.493 61.443 62.100 -0.272 0.000 1.031 70 T CB 0.564 69.334 68.868 -0.164 0.000 1.046 70 T HN 0.550 nan 8.240 nan 0.000 0.479 71 W N 2.612 123.822 121.300 -0.150 0.000 2.627 71 W HA 0.760 5.424 4.660 0.006 0.000 0.339 71 W C 0.453 176.842 176.519 -0.216 0.000 1.058 71 W CA -0.842 56.400 57.345 -0.172 0.000 1.223 71 W CB 1.351 30.794 29.460 -0.028 0.000 1.389 71 W HN 0.529 nan 8.180 nan 0.000 0.541 72 R N 1.049 121.400 120.500 -0.249 0.000 2.836 72 R HA 0.528 4.870 4.340 0.005 0.000 0.269 72 R C -0.806 175.319 176.300 -0.291 0.000 1.010 72 R CA -1.127 54.754 56.100 -0.365 0.000 0.930 72 R CB 2.630 32.572 30.300 -0.596 0.000 1.218 72 R HN 0.631 nan 8.270 nan 0.000 0.473 73 E N 0.271 120.498 120.200 0.045 0.000 2.410 73 E HA 0.850 5.202 4.350 0.005 0.000 0.269 73 E C -1.627 175.160 176.600 0.312 0.000 0.937 73 E CA -1.285 55.263 56.400 0.246 0.000 0.793 73 E CB 2.217 32.074 29.700 0.261 0.000 1.314 73 E HN 0.552 nan 8.360 nan 0.000 0.447 74 A N 1.353 124.336 122.820 0.272 0.000 2.566 74 A HA 0.459 4.782 4.320 0.005 0.000 0.297 74 A C -1.714 175.980 177.584 0.183 0.000 1.059 74 A CA -0.968 51.159 52.037 0.149 0.000 0.691 74 A CB 1.386 20.287 19.000 -0.165 0.000 1.282 74 A HN 0.594 nan 8.150 nan 0.000 0.401 75 D N 1.420 121.960 120.400 0.233 0.000 2.350 75 D HA 0.486 5.128 4.640 0.005 0.000 0.249 75 D C -0.014 176.378 176.300 0.153 0.000 1.119 75 D CA 0.490 54.577 54.000 0.146 0.000 0.886 75 D CB 0.790 41.609 40.800 0.032 0.000 1.195 75 D HN 0.323 nan 8.370 nan 0.000 0.437 76 I N 2.304 122.875 120.570 0.002 0.000 2.646 76 I HA 0.190 4.363 4.170 0.005 0.000 0.299 76 I C 0.428 176.458 176.117 -0.145 0.000 1.036 76 I CA -0.545 60.658 61.300 -0.161 0.000 1.074 76 I CB 1.648 39.298 38.000 -0.582 0.000 1.258 76 I HN 0.352 nan 8.210 nan 0.000 0.430 77 N N 2.609 121.224 118.700 -0.141 0.000 2.782 77 N HA -0.266 4.476 4.740 0.005 0.000 0.251 77 N C -0.546 174.967 175.510 0.004 0.000 1.101 77 N CA 0.757 53.751 53.050 -0.092 0.000 0.764 77 N CB -1.419 36.995 38.487 -0.121 0.000 1.122 77 N HN 0.530 nan 8.380 nan 0.000 0.561 78 F N 1.084 120.970 119.950 -0.108 0.000 2.394 78 F HA 0.520 5.049 4.527 0.005 0.000 0.340 78 F C 1.714 177.452 175.800 -0.102 0.000 1.105 78 F CA 0.606 58.554 58.000 -0.087 0.000 1.124 78 F CB 1.066 40.017 39.000 -0.080 0.000 1.145 78 F HN 0.089 nan 8.300 nan 0.000 0.505 79 T N -0.209 113.820 114.554 -0.875 0.000 3.115 79 T HA 0.357 4.710 4.350 0.005 0.000 0.256 79 T C 0.171 174.214 174.700 -1.095 0.000 0.970 79 T CA 0.534 62.196 62.100 -0.731 0.000 1.010 79 T CB -0.267 68.390 68.868 -0.352 0.000 1.151 79 T HN 0.786 nan 8.240 nan 0.000 0.479 80 S N -0.764 114.179 115.700 -1.262 0.000 2.615 80 S HA 0.646 5.119 4.470 0.005 0.000 0.268 80 S C 0.281 174.713 174.600 -0.280 0.000 1.146 80 S CA 0.050 57.801 58.200 -0.749 0.000 0.818 80 S CB 1.077 64.083 63.200 -0.324 0.000 1.111 80 S HN 1.810 nan 8.310 nan 0.000 0.465 81 G N 0.610 109.434 108.800 0.040 0.000 2.542 81 G HA2 -0.032 3.930 3.960 0.005 0.000 0.235 81 G HA3 -0.032 3.930 3.960 0.005 0.000 0.235 81 G C -0.635 174.429 174.900 0.274 0.000 1.286 81 G CA -0.241 44.907 45.100 0.079 0.000 0.904 81 G HN 1.235 nan 8.290 nan 0.000 0.577 82 F N 1.851 121.974 119.950 0.287 0.000 2.450 82 F HA 0.501 5.031 4.527 0.004 0.000 0.339 82 F C 1.822 177.824 175.800 0.336 0.000 1.146 82 F CA -0.075 58.100 58.000 0.292 0.000 1.267 82 F CB 0.525 39.643 39.000 0.197 0.000 1.178 82 F HN 0.431 nan 8.300 nan 0.000 0.585 83 R N 2.099 122.868 120.500 0.447 0.000 2.583 83 R HA -0.029 4.314 4.340 0.005 0.000 0.274 83 R C 0.176 176.639 176.300 0.271 0.000 0.998 83 R CA -0.189 56.061 56.100 0.250 0.000 1.081 83 R CB 0.005 30.425 30.300 0.201 0.000 0.940 83 R HN 0.707 nan 8.270 nan 0.000 0.413 84 N N 0.091 118.907 118.700 0.194 0.000 2.443 84 N HA 0.003 4.745 4.740 0.005 0.000 0.294 84 N C 0.243 175.652 175.510 -0.168 0.000 1.289 84 N CA -0.460 52.635 53.050 0.076 0.000 0.966 84 N CB 0.237 38.774 38.487 0.082 0.000 1.122 84 N HN 0.428 nan 8.380 nan 0.000 0.569 85 S N -3.190 112.310 115.700 -0.334 0.000 2.572 85 S HA 0.191 4.664 4.470 0.005 0.000 0.228 85 S C -0.781 173.557 174.600 -0.436 0.000 0.963 85 S CA -0.607 57.112 58.200 -0.801 0.000 0.939 85 S CB -0.545 62.193 63.200 -0.770 0.000 0.804 85 S HN 0.460 nan 8.310 nan 0.000 0.480 86 D N 2.888 123.168 120.400 -0.200 0.000 2.280 86 D HA 0.474 5.117 4.640 0.005 0.000 0.243 86 D C 0.198 176.482 176.300 -0.026 0.000 1.129 86 D CA -0.137 53.842 54.000 -0.035 0.000 0.848 86 D CB 0.823 41.628 40.800 0.008 0.000 1.107 86 D HN 0.191 nan 8.370 nan 0.000 0.471 87 R N 1.635 122.174 120.500 0.064 0.000 2.808 87 R HA 0.579 4.922 4.340 0.005 0.000 0.272 87 R C -0.664 175.850 176.300 0.357 0.000 0.995 87 R CA -0.939 55.236 56.100 0.125 0.000 0.917 87 R CB 2.191 32.509 30.300 0.030 0.000 1.217 87 R HN 0.401 nan 8.270 nan 0.000 0.471 88 I N 2.035 122.811 120.570 0.343 0.000 2.412 88 I HA 0.326 4.499 4.170 0.005 0.000 0.296 88 I C -1.026 175.329 176.117 0.397 0.000 0.987 88 I CA -0.895 60.655 61.300 0.416 0.000 1.180 88 I CB 1.046 39.270 38.000 0.373 0.000 1.340 88 I HN 0.203 nan 8.210 nan 0.000 0.455 89 L N 8.581 130.053 121.223 0.415 0.000 2.333 89 L HA 0.474 4.817 4.340 0.005 0.000 0.280 89 L C -1.130 176.101 176.870 0.602 0.000 1.004 89 L CA -0.681 54.384 54.840 0.375 0.000 0.820 89 L CB 1.277 43.391 42.059 0.091 0.000 1.247 89 L HN 0.565 nan 8.230 nan 0.000 0.416 90 Y N 0.419 120.965 120.300 0.411 0.000 2.492 90 Y HA 0.734 5.286 4.550 0.004 0.000 0.346 90 Y C -0.112 175.760 175.900 -0.047 0.000 0.997 90 Y CA -1.296 56.968 58.100 0.275 0.000 1.025 90 Y CB 1.315 39.937 38.460 0.269 0.000 1.263 90 Y HN 0.544 nan 8.280 nan 0.000 0.454 91 S N 0.425 115.859 115.700 -0.443 0.000 2.690 91 S HA 0.334 4.807 4.470 0.005 0.000 0.291 91 S C 0.798 174.828 174.600 -0.950 0.000 1.138 91 S CA -0.201 57.385 58.200 -1.023 0.000 1.013 91 S CB 1.325 63.591 63.200 -1.557 0.000 1.053 91 S HN 0.987 nan 8.310 nan 0.000 0.539 92 S N 0.425 115.587 115.700 -0.897 0.000 2.420 92 S HA -0.183 4.290 4.470 0.005 0.000 0.237 92 S C 0.908 174.847 174.600 -1.102 0.000 1.023 92 S CA 1.306 58.976 58.200 -0.883 0.000 0.991 92 S CB -0.865 62.036 63.200 -0.498 0.000 0.792 92 S HN 0.910 nan 8.310 nan 0.000 0.488 93 D N -0.783 119.114 120.400 -0.838 0.000 2.342 93 D HA 0.038 4.680 4.640 0.005 0.000 0.221 93 D C -0.235 175.805 176.300 -0.433 0.000 1.101 93 D CA -0.555 53.119 54.000 -0.543 0.000 0.837 93 D CB -1.240 39.411 40.800 -0.248 0.000 0.938 93 D HN 0.684 nan 8.370 nan 0.000 0.508 94 W N -0.704 120.592 121.300 -0.008 0.000 3.910 94 W HA -0.208 4.453 4.660 0.002 0.000 0.355 94 W C -0.602 175.961 176.519 0.074 0.000 1.359 94 W CA -0.710 56.672 57.345 0.063 0.000 0.732 94 W CB -2.131 27.381 29.460 0.086 0.000 2.472 94 W HN 0.040 nan 8.180 nan 0.000 1.296 95 L N 1.979 123.277 121.223 0.125 0.000 2.305 95 L HA 0.571 4.914 4.340 0.005 0.000 0.281 95 L C 0.391 177.494 176.870 0.389 0.000 1.085 95 L CA -0.827 54.157 54.840 0.241 0.000 0.813 95 L CB 0.414 42.608 42.059 0.226 0.000 1.157 95 L HN -0.002 nan 8.230 nan 0.000 0.436 96 I N 5.291 126.071 120.570 0.349 0.000 2.436 96 I HA 0.305 4.478 4.170 0.005 0.000 0.289 96 I C -0.785 175.501 176.117 0.281 0.000 1.010 96 I CA -0.576 60.953 61.300 0.383 0.000 1.098 96 I CB 1.320 39.482 38.000 0.270 0.000 1.266 96 I HN 0.476 nan 8.210 nan 0.000 0.434 97 Y N 4.529 124.982 120.300 0.254 0.000 2.630 97 Y HA 0.596 5.149 4.550 0.004 0.000 0.337 97 Y C -0.007 175.992 175.900 0.164 0.000 1.051 97 Y CA -0.745 57.448 58.100 0.154 0.000 1.121 97 Y CB 2.155 40.646 38.460 0.051 0.000 1.299 97 Y HN 0.526 nan 8.280 nan 0.000 0.498 98 K N -0.969 119.581 120.400 0.250 0.000 2.512 98 K HA 0.791 5.114 4.320 0.005 0.000 0.263 98 K C -1.396 175.256 176.600 0.087 0.000 0.966 98 K CA -0.837 55.506 56.287 0.093 0.000 0.851 98 K CB 2.249 34.494 32.500 -0.424 0.000 1.395 98 K HN 0.502 nan 8.250 nan 0.000 0.440 99 T N -0.388 114.172 114.554 0.010 0.000 2.909 99 T HA 0.489 4.841 4.350 0.005 0.000 0.299 99 T C -0.483 174.155 174.700 -0.103 0.000 1.073 99 T CA -0.205 61.777 62.100 -0.197 0.000 0.999 99 T CB 1.523 70.088 68.868 -0.504 0.000 1.098 99 T HN 0.858 nan 8.240 nan 0.000 0.477 100 T N -0.585 113.884 114.554 -0.142 0.000 3.209 100 T HA 0.257 4.610 4.350 0.005 0.000 0.295 100 T C 0.048 174.665 174.700 -0.138 0.000 0.977 100 T CA -0.053 62.011 62.100 -0.061 0.000 0.922 100 T CB -0.047 68.827 68.868 0.010 0.000 1.152 100 T HN 0.615 nan 8.240 nan 0.000 0.527 101 D N 0.129 120.412 120.400 -0.196 0.000 2.720 101 D HA 0.136 4.778 4.640 0.005 0.000 0.285 101 D C -0.026 176.224 176.300 -0.083 0.000 1.359 101 D CA -0.675 53.245 54.000 -0.133 0.000 0.818 101 D CB -1.240 39.502 40.800 -0.097 0.000 1.108 101 D HN 0.516 nan 8.370 nan 0.000 0.474 102 H N -0.147 118.761 119.070 -0.271 0.000 2.819 102 H HA -0.241 4.317 4.556 0.004 0.000 0.315 102 H C -0.471 174.742 175.328 -0.192 0.000 1.242 102 H CA 0.616 56.479 56.048 -0.309 0.000 1.157 102 H CB -2.054 27.674 29.762 -0.058 0.000 1.451 102 H HN 0.262 nan 8.280 nan 0.000 0.430 103 Y N -3.659 116.561 120.300 -0.133 0.000 4.409 103 Y HA -0.405 4.148 4.550 0.004 0.000 0.228 103 Y C 1.592 177.297 175.900 -0.325 0.000 1.108 103 Y CA 1.184 59.095 58.100 -0.315 0.000 1.955 103 Y CB -2.168 36.351 38.460 0.097 0.000 1.615 103 Y HN 0.594 nan 8.280 nan 0.000 0.665 104 Q N 0.207 119.896 119.800 -0.185 0.000 2.163 104 Q HA 0.052 4.394 4.340 0.005 0.000 0.198 104 Q C 1.011 176.888 176.000 -0.206 0.000 0.954 104 Q CA 1.473 57.217 55.803 -0.098 0.000 0.851 104 Q CB 0.428 29.144 28.738 -0.036 0.000 0.928 104 Q HN 0.633 nan 8.270 nan 0.000 0.459 105 T N -2.392 111.916 114.554 -0.411 0.000 2.900 105 T HA 0.637 4.990 4.350 0.005 0.000 0.303 105 T C -1.048 173.285 174.700 -0.613 0.000 1.142 105 T CA -0.825 61.080 62.100 -0.327 0.000 1.007 105 T CB 1.331 70.128 68.868 -0.118 0.000 1.156 105 T HN -0.047 nan 8.240 nan 0.000 0.490 106 F N 0.079 120.039 119.950 0.018 0.000 2.565 106 F HA 0.678 5.208 4.527 0.005 0.000 0.313 106 F C 0.212 176.084 175.800 0.120 0.000 1.091 106 F CA -0.718 57.319 58.000 0.063 0.000 0.915 106 F CB 2.892 41.937 39.000 0.075 0.000 1.208 106 F HN 0.659 nan 8.300 nan 0.000 0.453 107 T N 1.707 116.424 114.554 0.272 0.000 2.812 107 T HA 0.282 4.635 4.350 0.005 0.000 0.282 107 T C -0.613 173.994 174.700 -0.155 0.000 0.990 107 T CA -0.943 61.192 62.100 0.060 0.000 0.960 107 T CB 1.536 70.374 68.868 -0.050 0.000 0.948 107 T HN 0.472 nan 8.240 nan 0.000 0.438 108 K N 2.937 123.047 120.400 -0.482 0.000 2.412 108 K HA 0.254 4.577 4.320 0.005 0.000 0.281 108 K C 0.891 177.271 176.600 -0.366 0.000 1.027 108 K CA -0.100 55.647 56.287 -0.900 0.000 0.989 108 K CB 0.190 32.276 32.500 -0.690 0.000 0.935 108 K HN 0.720 nan 8.250 nan 0.000 0.475 109 I N 0.260 120.682 120.570 -0.245 0.000 4.227 109 I HA 0.297 4.470 4.170 0.005 0.000 0.334 109 I C 0.001 176.086 176.117 -0.053 0.000 1.341 109 I CA -0.621 60.609 61.300 -0.116 0.000 1.123 109 I CB 0.377 38.325 38.000 -0.087 0.000 1.097 109 I HN 0.310 nan 8.210 nan 0.000 0.399 110 R N 0.000 120.473 120.500 -0.045 0.000 2.786 110 R HA 0.000 4.343 4.340 0.005 0.000 0.208 110 R CA 0.000 56.107 56.100 0.011 0.000 0.921 110 R CB 0.000 30.339 30.300 0.065 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535