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 3o2i_1_B DATA FIRST_RESID 5 DATA SEQUENCE DXHIYELVSR DRTHPVRIYL LHSEYWTEDE FYNLLLEAFQ RSSASDWHLQ DATA SEQUENCE ILEVSKYLVT AHGFVEAGGL QEIGFPGELS KTEVRRRINA FLGKDR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.242 176.300 -0.097 0.000 2.045 5 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 5 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 8 I N 2.602 123.166 120.570 -0.009 0.000 2.354 8 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 8 I C -0.829 175.067 176.117 -0.369 0.000 0.989 8 I CA -0.514 60.774 61.300 -0.020 0.000 1.188 8 I CB 0.820 38.837 38.000 0.028 0.000 1.342 8 I HN 0.306 nan 8.210 nan 0.000 0.457 9 Y N 4.514 124.872 120.300 0.098 0.000 2.338 9 Y HA 0.358 4.908 4.550 -0.000 0.000 0.328 9 Y C 0.076 175.997 175.900 0.036 0.000 0.965 9 Y CA -0.658 57.381 58.100 -0.102 0.000 1.208 9 Y CB 1.401 39.578 38.460 -0.472 0.000 1.132 9 Y HN 0.501 nan 8.280 nan 0.000 0.469 10 E N 4.331 124.632 120.200 0.168 0.000 2.191 10 E HA 0.594 4.943 4.350 -0.000 0.000 0.278 10 E C -1.589 175.083 176.600 0.119 0.000 0.972 10 E CA -0.634 55.795 56.400 0.048 0.000 0.804 10 E CB 1.034 30.703 29.700 -0.051 0.000 1.110 10 E HN 0.660 nan 8.360 nan 0.000 0.394 11 L N 4.141 125.371 121.223 0.011 0.000 2.333 11 L HA 0.480 4.820 4.340 -0.000 0.000 0.280 11 L C -0.930 175.959 176.870 0.032 0.000 1.004 11 L CA -1.012 53.874 54.840 0.077 0.000 0.820 11 L CB 1.871 43.975 42.059 0.075 0.000 1.247 11 L HN 0.332 nan 8.230 nan 0.000 0.416 12 V N 1.666 121.671 119.914 0.153 0.000 2.495 12 V HA 0.345 4.465 4.120 -0.000 0.000 0.298 12 V C -0.024 176.290 176.094 0.366 0.000 1.031 12 V CA -0.493 61.893 62.300 0.144 0.000 0.871 12 V CB 1.908 33.788 31.823 0.094 0.000 0.988 12 V HN 0.763 nan 8.190 nan 0.000 0.432 13 S N 5.737 121.572 115.700 0.226 0.000 2.474 13 S HA 0.469 4.938 4.470 -0.000 0.000 0.320 13 S C 0.067 174.794 174.600 0.212 0.000 1.067 13 S CA -0.769 57.612 58.200 0.301 0.000 1.127 13 S CB -0.016 63.204 63.200 0.033 0.000 0.971 13 S HN 0.682 nan 8.310 nan 0.000 0.472 14 R N 3.480 124.113 120.500 0.222 0.000 2.491 14 R HA 0.386 4.726 4.340 -0.000 0.000 0.283 14 R C -0.328 176.038 176.300 0.110 0.000 1.072 14 R CA -0.116 56.062 56.100 0.130 0.000 1.048 14 R CB 0.521 30.879 30.300 0.097 0.000 0.983 14 R HN 0.646 nan 8.270 nan 0.000 0.450 15 D N 0.576 121.021 120.400 0.075 0.000 2.648 15 D HA 0.095 4.735 4.640 -0.000 0.000 0.244 15 D C 0.227 176.541 176.300 0.023 0.000 1.244 15 D CA -0.584 53.444 54.000 0.046 0.000 0.772 15 D CB 1.377 42.209 40.800 0.054 0.000 1.379 15 D HN 0.378 nan 8.370 nan 0.000 0.428 16 R N -0.378 120.117 120.500 -0.009 0.000 2.073 16 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 16 R C 1.848 178.127 176.300 -0.034 0.000 1.134 16 R CA 2.310 58.396 56.100 -0.023 0.000 0.952 16 R CB -0.227 30.048 30.300 -0.042 0.000 0.850 16 R HN 0.540 nan 8.270 nan 0.000 0.433 17 T N -4.548 109.956 114.554 -0.084 0.000 2.954 17 T HA 0.102 4.452 4.350 -0.000 0.000 0.252 17 T C 0.593 175.288 174.700 -0.009 0.000 0.983 17 T CA -0.182 61.846 62.100 -0.121 0.000 0.941 17 T CB 0.231 68.923 68.868 -0.294 0.000 1.141 17 T HN 0.264 nan 8.240 nan 0.000 0.500 18 H N 2.503 121.571 119.070 -0.002 0.000 2.317 18 H HA 0.423 4.979 4.556 -0.001 0.000 0.231 18 H C -2.819 172.514 175.328 0.008 0.000 1.442 18 H CA -2.054 53.993 56.048 -0.001 0.000 1.336 18 H CB 0.801 30.553 29.762 -0.016 0.000 1.533 18 H HN 0.314 nan 8.280 nan 0.000 0.522 19 P HA 0.061 nan 4.420 nan 0.000 0.277 19 P C -0.404 176.935 177.300 0.065 0.000 1.240 19 P CA -0.421 62.734 63.100 0.091 0.000 0.798 19 P CB 1.627 33.374 31.700 0.078 0.000 0.979 20 V N 3.591 123.530 119.914 0.042 0.000 2.448 20 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 20 V C 0.267 176.343 176.094 -0.031 0.000 1.025 20 V CA -0.529 61.768 62.300 -0.005 0.000 0.859 20 V CB 1.318 33.113 31.823 -0.048 0.000 0.988 20 V HN 0.433 nan 8.190 nan 0.000 0.431 21 R N 5.065 125.533 120.500 -0.052 0.000 2.393 21 R HA 0.659 4.999 4.340 -0.000 0.000 0.315 21 R C -1.220 174.936 176.300 -0.240 0.000 0.952 21 R CA -0.577 55.419 56.100 -0.173 0.000 0.842 21 R CB 1.788 31.999 30.300 -0.148 0.000 1.163 21 R HN 0.534 nan 8.270 nan 0.000 0.450 22 I N 4.052 124.432 120.570 -0.317 0.000 2.406 22 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 22 I C -0.772 175.157 176.117 -0.314 0.000 0.999 22 I CA -0.814 60.362 61.300 -0.206 0.000 1.124 22 I CB 1.352 39.285 38.000 -0.113 0.000 1.289 22 I HN 0.537 nan 8.210 nan 0.000 0.441 23 Y N 6.116 126.450 120.300 0.057 0.000 2.334 23 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 23 Y C 0.069 176.027 175.900 0.098 0.000 0.960 23 Y CA -0.527 57.619 58.100 0.076 0.000 1.164 23 Y CB 1.533 40.029 38.460 0.059 0.000 1.155 23 Y HN 0.323 nan 8.280 nan 0.000 0.478 24 L N 4.466 125.843 121.223 0.257 0.000 2.334 24 L HA 0.552 4.891 4.340 -0.000 0.000 0.273 24 L C -1.041 176.071 176.870 0.404 0.000 1.013 24 L CA -1.172 53.843 54.840 0.292 0.000 0.816 24 L CB 1.429 43.623 42.059 0.226 0.000 1.278 24 L HN 0.358 nan 8.230 nan 0.000 0.431 25 L N 2.186 123.639 121.223 0.383 0.000 2.334 25 L HA 0.599 4.939 4.340 -0.000 0.000 0.276 25 L C -0.314 176.767 176.870 0.352 0.000 1.014 25 L CA -0.317 54.728 54.840 0.342 0.000 0.815 25 L CB 1.305 43.474 42.059 0.183 0.000 1.268 25 L HN 0.465 nan 8.230 nan 0.000 0.428 26 H N 0.112 119.339 119.070 0.263 0.000 2.930 26 H HA 0.225 4.781 4.556 -0.001 0.000 0.371 26 H C 0.437 175.865 175.328 0.165 0.000 1.169 26 H CA 0.185 56.276 56.048 0.072 0.000 1.157 26 H CB 2.360 32.028 29.762 -0.157 0.000 1.789 26 H HN 0.652 nan 8.280 nan 0.000 0.547 27 S N 2.084 117.844 115.700 0.100 0.000 2.481 27 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 27 S C 0.372 175.172 174.600 0.332 0.000 0.996 27 S CA 0.407 58.712 58.200 0.176 0.000 0.942 27 S CB 0.300 63.514 63.200 0.023 0.000 0.768 27 S HN 0.560 nan 8.310 nan 0.000 0.520 28 E N -0.073 120.430 120.200 0.505 0.000 2.235 28 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 28 E C -1.546 175.059 176.600 0.009 0.000 0.940 28 E CA -0.946 55.532 56.400 0.129 0.000 0.819 28 E CB 1.336 30.916 29.700 -0.200 0.000 1.206 28 E HN 0.475 nan 8.360 nan 0.000 0.409 29 Y N 1.070 121.172 120.300 -0.330 0.000 2.336 29 Y HA 0.203 4.752 4.550 -0.000 0.000 0.335 29 Y C -1.211 174.491 175.900 -0.330 0.000 1.046 29 Y CA -0.600 57.241 58.100 -0.432 0.000 1.198 29 Y CB 0.570 38.697 38.460 -0.555 0.000 1.182 29 Y HN 0.408 nan 8.280 nan 0.000 0.502 30 W N 5.786 126.633 121.300 -0.754 0.000 2.475 30 W HA 0.357 5.017 4.660 -0.000 0.000 0.317 30 W C 0.045 175.972 176.519 -0.987 0.000 1.046 30 W CA -0.815 56.095 57.345 -0.725 0.000 1.215 30 W CB 1.313 30.427 29.460 -0.578 0.000 1.335 30 W HN 0.700 nan 8.180 nan 0.000 0.471 31 T N -1.341 112.889 114.554 -0.539 0.000 2.791 31 T HA -0.062 4.288 4.350 -0.000 0.000 0.323 31 T C 1.107 175.865 174.700 0.097 0.000 1.082 31 T CA 0.168 62.146 62.100 -0.203 0.000 1.084 31 T CB 1.048 69.927 68.868 0.019 0.000 0.992 31 T HN 0.548 nan 8.240 nan 0.000 0.547 32 E N 0.481 120.815 120.200 0.222 0.000 2.077 32 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 32 E C 1.681 178.505 176.600 0.374 0.000 0.989 32 E CA 1.650 58.266 56.400 0.360 0.000 0.800 32 E CB -0.372 29.526 29.700 0.332 0.000 0.746 32 E HN 0.740 nan 8.360 nan 0.000 0.452 33 D N 0.202 120.738 120.400 0.227 0.000 2.117 33 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 33 D C 1.727 178.132 176.300 0.175 0.000 0.987 33 D CA 1.054 55.154 54.000 0.167 0.000 0.829 33 D CB -0.188 40.660 40.800 0.080 0.000 0.961 33 D HN 0.353 nan 8.370 nan 0.000 0.460 34 E N -0.416 119.888 120.200 0.172 0.000 2.085 34 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 34 E C 1.891 178.599 176.600 0.181 0.000 0.994 34 E CA 0.424 56.938 56.400 0.190 0.000 0.801 34 E CB -0.157 29.699 29.700 0.260 0.000 0.743 34 E HN 0.170 nan 8.360 nan 0.000 0.453 35 F N 0.813 120.757 119.950 -0.010 0.000 2.069 35 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 35 F C 1.859 177.533 175.800 -0.209 0.000 1.113 35 F CA 1.462 59.352 58.000 -0.183 0.000 1.214 35 F CB -0.917 38.038 39.000 -0.076 0.000 0.978 35 F HN 0.037 nan 8.300 nan 0.000 0.474 36 Y N 0.783 120.979 120.300 -0.175 0.000 2.165 36 Y HA -0.264 4.286 4.550 -0.001 0.000 0.286 36 Y C 2.590 178.343 175.900 -0.245 0.000 1.155 36 Y CA 2.000 59.921 58.100 -0.298 0.000 1.164 36 Y CB -0.917 37.422 38.460 -0.200 0.000 0.978 36 Y HN 0.113 nan 8.280 nan 0.000 0.513 37 N N 0.185 118.896 118.700 0.017 0.000 2.205 37 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 37 N C 1.837 177.287 175.510 -0.101 0.000 1.015 37 N CA 1.177 54.207 53.050 -0.033 0.000 0.862 37 N CB -0.405 38.093 38.487 0.019 0.000 0.986 37 N HN 0.376 nan 8.380 nan 0.000 0.429 38 L N 0.896 122.034 121.223 -0.143 0.000 2.083 38 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 38 L C 2.268 179.011 176.870 -0.211 0.000 1.083 38 L CA 0.789 55.518 54.840 -0.184 0.000 0.752 38 L CB -0.367 41.502 42.059 -0.316 0.000 0.899 38 L HN 0.160 nan 8.230 nan 0.000 0.433 39 L N -0.732 120.277 121.223 -0.357 0.000 2.056 39 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 39 L C 2.543 178.916 176.870 -0.828 0.000 1.078 39 L CA 1.135 55.633 54.840 -0.570 0.000 0.749 39 L CB -0.630 41.030 42.059 -0.664 0.000 0.901 39 L HN 0.289 nan 8.230 nan 0.000 0.433 40 L N -0.125 120.758 121.223 -0.566 0.000 2.013 40 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 40 L C 2.602 179.335 176.870 -0.227 0.000 1.073 40 L CA 1.468 56.083 54.840 -0.375 0.000 0.753 40 L CB -0.596 41.371 42.059 -0.153 0.000 0.890 40 L HN 0.316 nan 8.230 nan 0.000 0.432 41 E N 0.131 120.220 120.200 -0.185 0.000 2.038 41 E HA -0.265 4.084 4.350 -0.000 0.000 0.195 41 E C 2.313 178.666 176.600 -0.412 0.000 1.000 41 E CA 1.280 57.592 56.400 -0.148 0.000 0.803 41 E CB -0.241 29.495 29.700 0.060 0.000 0.750 41 E HN 0.511 nan 8.360 nan 0.000 0.448 42 A N 1.075 123.559 122.820 -0.560 0.000 1.986 42 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 42 A C 1.758 179.246 177.584 -0.160 0.000 1.171 42 A CA 1.190 52.828 52.037 -0.665 0.000 0.640 42 A CB -0.711 18.139 19.000 -0.250 0.000 0.811 42 A HN 0.212 nan 8.150 nan 0.000 0.451 43 F N 0.377 120.203 119.950 -0.207 0.000 2.722 43 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 43 F C 2.295 178.026 175.800 -0.115 0.000 1.175 43 F CA 0.793 58.724 58.000 -0.116 0.000 1.462 43 F CB -0.762 38.198 39.000 -0.067 0.000 1.111 43 F HN 0.478 nan 8.300 nan 0.000 0.592 44 Q N -0.185 119.625 119.800 0.016 0.000 2.297 44 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 44 Q C 1.819 177.799 176.000 -0.034 0.000 0.931 44 Q CA 0.523 56.317 55.803 -0.016 0.000 0.885 44 Q CB 0.082 28.801 28.738 -0.033 0.000 0.991 44 Q HN 0.387 nan 8.270 nan 0.000 0.498 45 R N 0.185 120.643 120.500 -0.070 0.000 2.397 45 R HA 0.243 4.582 4.340 -0.000 0.000 0.241 45 R C 0.658 176.945 176.300 -0.022 0.000 0.914 45 R CA 0.063 56.142 56.100 -0.036 0.000 1.071 45 R CB 0.467 30.758 30.300 -0.016 0.000 1.116 45 R HN -0.070 nan 8.270 nan 0.000 0.524 46 S N 1.138 116.823 115.700 -0.025 0.000 2.638 46 S HA 0.372 4.842 4.470 -0.000 0.000 0.298 46 S C 0.248 174.821 174.600 -0.045 0.000 1.111 46 S CA -0.383 57.804 58.200 -0.021 0.000 1.027 46 S CB 1.696 64.898 63.200 0.003 0.000 1.064 46 S HN 0.391 nan 8.310 nan 0.000 0.525 47 S N 1.730 117.398 115.700 -0.053 0.000 2.606 47 S HA 0.489 4.958 4.470 -0.000 0.000 0.257 47 S C 0.635 175.176 174.600 -0.098 0.000 1.327 47 S CA -0.219 57.941 58.200 -0.066 0.000 0.984 47 S CB 0.409 63.573 63.200 -0.060 0.000 0.941 47 S HN 1.442 nan 8.310 nan 0.000 0.576 48 A N 1.372 124.134 122.820 -0.095 0.000 2.929 48 A HA 0.473 4.793 4.320 -0.000 0.000 0.279 48 A C 0.928 178.450 177.584 -0.104 0.000 1.418 48 A CA -0.315 51.651 52.037 -0.118 0.000 1.035 48 A CB -1.469 17.474 19.000 -0.095 0.000 1.047 48 A HN 1.027 nan 8.150 nan 0.000 0.609 49 S N -0.153 115.482 115.700 -0.109 0.000 2.608 49 S HA 0.261 4.731 4.470 -0.000 0.000 0.261 49 S C -0.245 174.297 174.600 -0.095 0.000 1.314 49 S CA -0.638 57.495 58.200 -0.112 0.000 0.992 49 S CB 0.587 63.694 63.200 -0.154 0.000 0.935 49 S HN 0.415 nan 8.310 nan 0.000 0.564 50 D N 0.278 120.623 120.400 -0.092 0.000 2.357 50 D HA 0.007 4.647 4.640 -0.000 0.000 0.242 50 D C 0.994 177.289 176.300 -0.008 0.000 1.153 50 D CA -0.455 53.547 54.000 0.002 0.000 0.918 50 D CB 0.223 41.092 40.800 0.116 0.000 1.181 50 D HN 0.815 nan 8.370 nan 0.000 0.435 51 W N 1.634 122.905 121.300 -0.048 0.000 2.318 51 W HA -0.297 4.362 4.660 -0.001 0.000 0.313 51 W C 2.016 178.511 176.519 -0.039 0.000 1.221 51 W CA 2.032 59.359 57.345 -0.030 0.000 1.266 51 W CB -0.187 29.286 29.460 0.022 0.000 1.150 51 W HN 0.694 nan 8.180 nan 0.000 0.496 52 H N -0.808 118.246 119.070 -0.028 0.000 2.496 52 H HA -0.188 4.367 4.556 -0.001 0.000 0.296 52 H C 1.866 177.083 175.328 -0.185 0.000 1.107 52 H CA 2.331 58.301 56.048 -0.129 0.000 1.263 52 H CB -0.963 28.790 29.762 -0.015 0.000 1.369 52 H HN 0.230 nan 8.280 nan 0.000 0.541 53 L N -0.989 119.842 121.223 -0.653 0.000 2.467 53 L HA 0.077 4.417 4.340 -0.000 0.000 0.213 53 L C 2.580 179.241 176.870 -0.349 0.000 1.053 53 L CA 0.566 55.134 54.840 -0.454 0.000 0.847 53 L CB -0.188 41.594 42.059 -0.461 0.000 1.075 53 L HN 0.230 nan 8.230 nan 0.000 0.479 54 Q N 1.291 120.889 119.800 -0.337 0.000 2.124 54 Q HA -0.223 4.116 4.340 -0.000 0.000 0.202 54 Q C 2.096 177.833 176.000 -0.439 0.000 0.977 54 Q CA 1.716 57.370 55.803 -0.249 0.000 0.850 54 Q CB -0.297 28.418 28.738 -0.040 0.000 0.901 54 Q HN 0.514 nan 8.270 nan 0.000 0.429 55 I N -0.417 119.597 120.570 -0.927 0.000 2.194 55 I HA -0.312 3.857 4.170 -0.000 0.000 0.246 55 I C 1.621 177.452 176.117 -0.477 0.000 1.093 55 I CA 1.190 61.831 61.300 -1.097 0.000 1.355 55 I CB -0.022 37.209 38.000 -1.280 0.000 1.046 55 I HN 0.334 nan 8.210 nan 0.000 0.413 56 L N 0.378 121.391 121.223 -0.349 0.000 2.079 56 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 56 L C 2.487 179.281 176.870 -0.127 0.000 1.081 56 L CA 1.562 56.285 54.840 -0.195 0.000 0.752 56 L CB -0.762 41.203 42.059 -0.158 0.000 0.896 56 L HN 0.339 nan 8.230 nan 0.000 0.433 57 E N -0.342 119.783 120.200 -0.124 0.000 2.051 57 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 57 E C 2.335 178.944 176.600 0.015 0.000 0.979 57 E CA 1.017 57.392 56.400 -0.041 0.000 0.803 57 E CB -0.131 29.548 29.700 -0.035 0.000 0.761 57 E HN 0.261 nan 8.360 nan 0.000 0.451 58 V N 1.549 121.464 119.914 0.002 0.000 2.287 58 V HA -0.296 3.823 4.120 -0.000 0.000 0.248 58 V C 2.571 178.679 176.094 0.023 0.000 1.053 58 V CA 2.049 64.379 62.300 0.050 0.000 1.027 58 V CB -0.626 31.233 31.823 0.060 0.000 0.646 58 V HN 0.275 nan 8.190 nan 0.000 0.447 59 S N -0.519 115.152 115.700 -0.048 0.000 2.359 59 S HA -0.301 4.169 4.470 -0.000 0.000 0.223 59 S C 2.094 176.689 174.600 -0.008 0.000 1.039 59 S CA 2.098 60.265 58.200 -0.055 0.000 1.042 59 S CB -0.304 62.853 63.200 -0.070 0.000 0.915 59 S HN 0.619 nan 8.310 nan 0.000 0.439 60 K N -0.910 119.498 120.400 0.015 0.000 2.152 60 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 60 K C 2.025 178.671 176.600 0.077 0.000 1.048 60 K CA 1.775 58.086 56.287 0.039 0.000 0.933 60 K CB -0.343 32.179 32.500 0.037 0.000 0.721 60 K HN 0.637 nan 8.250 nan 0.000 0.447 61 Y N 1.349 121.643 120.300 -0.009 0.000 2.206 61 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 61 Y C 1.765 177.691 175.900 0.045 0.000 1.123 61 Y CA 1.000 59.109 58.100 0.016 0.000 1.142 61 Y CB -0.129 38.342 38.460 0.018 0.000 1.006 61 Y HN -0.107 nan 8.280 nan 0.000 0.518 62 L N -0.892 120.313 121.223 -0.029 0.000 2.042 62 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 62 L C 2.331 179.265 176.870 0.106 0.000 1.076 62 L CA 1.298 56.076 54.840 -0.103 0.000 0.749 62 L CB -0.887 40.861 42.059 -0.518 0.000 0.893 62 L HN 0.162 nan 8.230 nan 0.000 0.432 63 V N -0.608 119.340 119.914 0.057 0.000 2.307 63 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 63 V C 2.523 178.637 176.094 0.033 0.000 1.045 63 V CA 2.407 64.769 62.300 0.103 0.000 1.024 63 V CB -0.544 31.318 31.823 0.065 0.000 0.651 63 V HN 0.462 nan 8.190 nan 0.000 0.449 64 T N -0.120 114.409 114.554 -0.043 0.000 2.896 64 T HA 0.007 4.357 4.350 -0.000 0.000 0.263 64 T C 1.844 176.447 174.700 -0.163 0.000 1.050 64 T CA 1.428 63.482 62.100 -0.077 0.000 1.140 64 T CB -0.189 68.645 68.868 -0.056 0.000 0.877 64 T HN 0.526 nan 8.240 nan 0.000 0.457 65 A N -0.062 122.550 122.820 -0.347 0.000 2.044 65 A HA 0.084 4.403 4.320 -0.000 0.000 0.213 65 A C 1.565 178.819 177.584 -0.550 0.000 1.169 65 A CA 0.593 52.300 52.037 -0.549 0.000 0.724 65 A CB -0.042 18.299 19.000 -1.099 0.000 0.840 65 A HN 0.510 nan 8.150 nan 0.000 0.463 66 H N -2.080 116.963 119.070 -0.045 0.000 3.230 66 H HA 0.261 4.817 4.556 -0.001 0.000 0.259 66 H C 1.249 176.692 175.328 0.192 0.000 1.195 66 H CA 0.460 56.590 56.048 0.138 0.000 1.112 66 H CB 0.679 30.559 29.762 0.196 0.000 1.638 66 H HN 0.588 nan 8.280 nan 0.000 0.624 67 G N 1.318 110.219 108.800 0.168 0.000 2.136 67 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 67 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 67 G C -0.064 174.777 174.900 -0.099 0.000 0.989 67 G CA -0.186 44.918 45.100 0.006 0.000 0.682 67 G HN 0.193 nan 8.290 nan 0.000 0.522 68 F N 0.119 120.119 119.950 0.084 0.000 2.471 68 F HA 0.467 4.994 4.527 -0.000 0.000 0.353 68 F C 1.115 176.929 175.800 0.023 0.000 1.113 68 F CA 0.204 58.251 58.000 0.077 0.000 1.262 68 F CB 1.324 40.364 39.000 0.066 0.000 1.146 68 F HN 0.307 nan 8.300 nan 0.000 0.578 69 V N 0.525 120.559 119.914 0.199 0.000 2.495 69 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 69 V C -0.511 175.675 176.094 0.154 0.000 1.031 69 V CA -1.006 61.370 62.300 0.127 0.000 0.871 69 V CB 1.555 33.415 31.823 0.061 0.000 0.988 69 V HN 0.822 nan 8.190 nan 0.000 0.432 70 E N 3.415 123.686 120.200 0.119 0.000 2.289 70 E HA 0.611 4.960 4.350 -0.000 0.000 0.278 70 E C 0.229 176.895 176.600 0.109 0.000 1.032 70 E CA -0.251 56.220 56.400 0.118 0.000 0.854 70 E CB 1.408 31.158 29.700 0.082 0.000 1.046 70 E HN 1.151 nan 8.360 nan 0.000 0.409 71 A N 2.958 125.861 122.820 0.139 0.000 2.286 71 A HA 0.436 4.756 4.320 -0.000 0.000 0.286 71 A C 1.067 178.714 177.584 0.104 0.000 1.097 71 A CA 0.112 52.214 52.037 0.108 0.000 0.821 71 A CB 1.013 20.078 19.000 0.109 0.000 1.076 71 A HN 0.853 nan 8.150 nan 0.000 0.490 72 G N -0.611 108.226 108.800 0.061 0.000 2.572 72 G HA2 0.450 4.410 3.960 -0.000 0.000 0.216 72 G HA3 0.450 4.410 3.960 -0.000 0.000 0.216 72 G C 0.760 175.699 174.900 0.066 0.000 1.133 72 G CA 1.056 46.189 45.100 0.055 0.000 0.791 72 G HN 1.971 nan 8.290 nan 0.000 0.538 73 G N -1.410 107.414 108.800 0.040 0.000 2.369 73 G HA2 0.345 4.304 3.960 -0.000 0.000 0.293 73 G HA3 0.345 4.304 3.960 -0.000 0.000 0.293 73 G C -1.979 172.758 174.900 -0.272 0.000 1.301 73 G CA -0.480 44.615 45.100 -0.008 0.000 0.913 73 G HN 0.710 nan 8.290 nan 0.000 0.540 74 L N -0.311 120.695 121.223 -0.363 0.000 2.431 74 L HA 0.821 5.160 4.340 -0.000 0.000 0.266 74 L C -0.675 176.082 176.870 -0.189 0.000 0.978 74 L CA -0.688 53.899 54.840 -0.420 0.000 0.822 74 L CB 2.050 43.624 42.059 -0.808 0.000 1.310 74 L HN 0.744 nan 8.230 nan 0.000 0.409 75 Q N 3.643 123.358 119.800 -0.142 0.000 2.365 75 Q HA 0.486 4.826 4.340 -0.000 0.000 0.269 75 Q C -1.489 174.453 176.000 -0.098 0.000 1.061 75 Q CA -0.645 55.104 55.803 -0.091 0.000 0.816 75 Q CB 2.947 31.646 28.738 -0.066 0.000 1.325 75 Q HN 0.486 nan 8.270 nan 0.000 0.446 76 E N 2.591 122.734 120.200 -0.095 0.000 2.266 76 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 76 E C -1.396 175.109 176.600 -0.159 0.000 0.879 76 E CA -0.633 55.701 56.400 -0.110 0.000 0.762 76 E CB 1.422 31.068 29.700 -0.090 0.000 1.199 76 E HN 0.559 nan 8.360 nan 0.000 0.422 77 I N 2.704 123.164 120.570 -0.183 0.000 2.478 77 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 77 I C -0.035 175.868 176.117 -0.356 0.000 1.042 77 I CA -0.620 60.501 61.300 -0.297 0.000 1.067 77 I CB 2.093 39.962 38.000 -0.218 0.000 1.233 77 I HN 0.542 nan 8.210 nan 0.000 0.431 78 G N 5.262 113.719 108.800 -0.572 0.000 2.563 78 G HA2 0.835 4.795 3.960 -0.000 0.000 0.302 78 G HA3 0.835 4.795 3.960 -0.000 0.000 0.302 78 G C -1.571 172.820 174.900 -0.847 0.000 1.301 78 G CA -0.316 44.489 45.100 -0.491 0.000 0.965 78 G HN 0.314 nan 8.290 nan 0.000 0.480 79 F N -0.479 119.455 119.950 -0.028 0.000 2.645 79 F HA 0.523 5.050 4.527 -0.000 0.000 0.310 79 F C -2.148 173.645 175.800 -0.012 0.000 1.102 79 F CA -1.725 56.263 58.000 -0.020 0.000 0.952 79 F CB 1.543 40.529 39.000 -0.023 0.000 1.326 79 F HN 0.241 nan 8.300 nan 0.000 0.456 80 P HA 0.175 nan 4.420 nan 0.000 0.266 80 P C 0.819 178.180 177.300 0.101 0.000 1.195 80 P CA 0.182 63.346 63.100 0.106 0.000 0.768 80 P CB 0.721 32.472 31.700 0.085 0.000 0.838 81 G N 2.427 111.267 108.800 0.066 0.000 2.450 81 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 81 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 81 G C 1.041 175.961 174.900 0.033 0.000 1.130 81 G CA 0.646 45.776 45.100 0.049 0.000 0.760 81 G HN 0.758 nan 8.290 nan 0.000 0.557 82 E N -0.410 119.808 120.200 0.031 0.000 2.418 82 E HA 0.059 4.409 4.350 -0.000 0.000 0.197 82 E C 0.729 177.336 176.600 0.011 0.000 1.026 82 E CA -0.378 56.033 56.400 0.019 0.000 0.862 82 E CB -0.148 29.564 29.700 0.019 0.000 0.799 82 E HN 0.276 nan 8.360 nan 0.000 0.518 83 L N 3.149 124.382 121.223 0.017 0.000 2.477 83 L HA 0.025 4.364 4.340 -0.000 0.000 0.272 83 L C 0.164 177.009 176.870 -0.042 0.000 1.157 83 L CA 0.105 54.942 54.840 -0.006 0.000 0.889 83 L CB 0.910 42.971 42.059 0.004 0.000 1.158 83 L HN 0.206 nan 8.230 nan 0.000 0.473 84 S N 3.759 119.433 115.700 -0.043 0.000 2.573 84 S HA 0.019 4.488 4.470 -0.000 0.000 0.277 84 S C 1.210 175.757 174.600 -0.089 0.000 1.346 84 S CA 0.057 58.226 58.200 -0.052 0.000 1.034 84 S CB 0.410 63.587 63.200 -0.039 0.000 0.879 84 S HN 0.768 nan 8.310 nan 0.000 0.528 85 K N 1.102 121.453 120.400 -0.082 0.000 2.211 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 85 K C 1.777 178.314 176.600 -0.106 0.000 1.047 85 K CA 1.778 58.003 56.287 -0.104 0.000 0.935 85 K CB -0.687 31.770 32.500 -0.072 0.000 0.728 85 K HN 0.776 nan 8.250 nan 0.000 0.452 86 T N 1.078 115.586 114.554 -0.077 0.000 2.812 86 T HA -0.052 4.297 4.350 -0.000 0.000 0.264 86 T C 1.409 176.064 174.700 -0.074 0.000 1.042 86 T CA 0.931 62.992 62.100 -0.064 0.000 1.140 86 T CB -0.013 68.830 68.868 -0.041 0.000 0.870 86 T HN 0.259 nan 8.240 nan 0.000 0.445 87 E N 0.834 120.986 120.200 -0.080 0.000 2.106 87 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 87 E C 2.441 178.954 176.600 -0.145 0.000 0.984 87 E CA 0.530 56.884 56.400 -0.077 0.000 0.806 87 E CB -0.482 29.188 29.700 -0.050 0.000 0.750 87 E HN 0.297 nan 8.360 nan 0.000 0.458 88 V N 1.479 121.237 119.914 -0.261 0.000 2.261 88 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 88 V C 2.652 178.537 176.094 -0.349 0.000 1.047 88 V CA 2.024 64.002 62.300 -0.536 0.000 1.015 88 V CB -0.519 30.893 31.823 -0.684 0.000 0.642 88 V HN 0.210 nan 8.190 nan 0.000 0.446 89 R N -0.343 120.032 120.500 -0.208 0.000 2.091 89 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 89 R C 2.592 178.858 176.300 -0.057 0.000 1.136 89 R CA 1.458 57.491 56.100 -0.111 0.000 0.959 89 R CB -0.236 30.018 30.300 -0.076 0.000 0.856 89 R HN 0.353 nan 8.270 nan 0.000 0.437 90 R N 0.502 120.971 120.500 -0.052 0.000 2.094 90 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 90 R C 2.327 178.643 176.300 0.026 0.000 1.137 90 R CA 1.914 58.008 56.100 -0.010 0.000 0.943 90 R CB -0.369 29.924 30.300 -0.011 0.000 0.850 90 R HN 0.342 nan 8.270 nan 0.000 0.433 91 R N -0.034 120.481 120.500 0.025 0.000 2.096 91 R HA -0.064 4.275 4.340 -0.000 0.000 0.235 91 R C 2.432 178.834 176.300 0.171 0.000 1.127 91 R CA 1.285 57.456 56.100 0.119 0.000 0.968 91 R CB -0.341 30.075 30.300 0.193 0.000 0.861 91 R HN 0.265 nan 8.270 nan 0.000 0.440 92 I N 1.224 121.859 120.570 0.109 0.000 2.179 92 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 92 I C 1.808 178.020 176.117 0.159 0.000 1.088 92 I CA 1.101 62.487 61.300 0.142 0.000 1.357 92 I CB -0.394 37.647 38.000 0.069 0.000 1.051 92 I HN 0.178 nan 8.210 nan 0.000 0.409 93 N N 1.277 120.034 118.700 0.095 0.000 2.104 93 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 93 N C 1.887 177.456 175.510 0.099 0.000 1.024 93 N CA 1.753 54.852 53.050 0.082 0.000 0.853 93 N CB -0.420 38.093 38.487 0.044 0.000 1.008 93 N HN 0.376 nan 8.380 nan 0.000 0.424 94 A N 0.342 123.228 122.820 0.110 0.000 1.933 94 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 94 A C 2.123 179.780 177.584 0.121 0.000 1.175 94 A CA 0.883 52.979 52.037 0.098 0.000 0.628 94 A CB -0.858 18.201 19.000 0.098 0.000 0.814 94 A HN 0.292 nan 8.150 nan 0.000 0.444 95 F N 0.234 120.210 119.950 0.044 0.000 2.146 95 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 95 F C 1.923 177.742 175.800 0.032 0.000 1.096 95 F CA 1.510 59.536 58.000 0.043 0.000 1.275 95 F CB -0.073 38.964 39.000 0.061 0.000 1.008 95 F HN 0.113 nan 8.300 nan 0.000 0.480 96 L N -0.413 120.960 121.223 0.249 0.000 2.217 96 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 96 L C 2.084 178.979 176.870 0.041 0.000 1.107 96 L CA 0.628 55.559 54.840 0.152 0.000 0.783 96 L CB -1.451 40.695 42.059 0.145 0.000 0.919 96 L HN 0.469 nan 8.230 nan 0.000 0.442 97 G N 0.944 109.758 108.800 0.023 0.000 2.660 97 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.321 97 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.321 97 G C 0.765 175.672 174.900 0.012 0.000 1.246 97 G CA 0.887 45.988 45.100 0.002 0.000 1.000 97 G HN 0.345 nan 8.290 nan 0.000 0.550 98 K N 0.801 121.203 120.400 0.003 0.000 2.444 98 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 98 K C 1.124 177.732 176.600 0.013 0.000 1.024 98 K CA 0.503 56.795 56.287 0.007 0.000 1.077 98 K CB 0.290 32.791 32.500 0.001 0.000 0.833 98 K HN 0.331 nan 8.250 nan 0.000 0.517 99 D N 1.212 121.624 120.400 0.021 0.000 2.325 99 D HA 0.024 4.664 4.640 -0.000 0.000 0.234 99 D C 0.017 176.341 176.300 0.039 0.000 1.122 99 D CA 0.110 54.128 54.000 0.030 0.000 0.850 99 D CB 0.204 41.026 40.800 0.038 0.000 0.921 99 D HN 0.058 nan 8.370 nan 0.000 0.513 100 R N 0.000 120.521 120.500 0.034 0.000 2.786 100 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 100 R CA 0.000 56.120 56.100 0.034 0.000 0.921 100 R CB 0.000 30.319 30.300 0.032 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535