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 2fu5_1_B DATA FIRST_RESID 7 DATA SEQUENCE QGHMVSAEGR NRKAVLCQRC GSRVLQPGTA LFSRRQLFLP SMRKXXXXXX DATA SEQUENCE XXXXDGDLLQ EHWLVEDMFI FENVGFTKDV GNIKFLVCAD CEIGPIGWHC DATA SEQUENCE LDDKNSFYVA LERVSHE 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.938 176.000 -0.103 0.000 1.003 7 Q CA 0.000 55.700 55.803 -0.172 0.000 1.022 7 Q CB 0.000 28.613 28.738 -0.208 0.000 1.108 8 G N 0.748 109.502 108.800 -0.076 0.000 3.597 8 G HA2 -0.382 3.578 3.960 0.000 0.000 0.256 8 G HA3 -0.382 3.578 3.960 0.000 0.000 0.256 8 G C 0.321 175.200 174.900 -0.034 0.000 1.792 8 G CA 0.538 45.609 45.100 -0.048 0.000 1.219 8 G HN 1.161 nan 8.290 nan 0.000 0.577 9 H N -0.184 118.869 119.070 -0.029 0.000 2.550 9 H HA 0.773 5.329 4.556 0.000 0.000 0.304 9 H C 1.874 177.194 175.328 -0.012 0.000 1.086 9 H CA 1.017 57.055 56.048 -0.017 0.000 1.089 9 H CB -0.066 29.690 29.762 -0.010 0.000 1.528 9 H HN 0.406 nan 8.280 nan 0.000 0.539 10 M N -0.323 119.266 119.600 -0.018 0.000 2.838 10 M HA 0.219 4.699 4.480 0.000 0.000 0.251 10 M C -0.210 176.152 176.300 0.104 0.000 1.393 10 M CA 0.841 56.152 55.300 0.018 0.000 1.196 10 M CB 1.013 33.588 32.600 -0.041 0.000 1.276 10 M HN 0.279 nan 8.290 nan 0.000 0.541 11 V N 1.884 121.824 119.914 0.045 0.000 2.444 11 V HA 0.294 4.414 4.120 0.000 0.000 0.294 11 V C 0.384 176.503 176.094 0.041 0.000 1.022 11 V CA -0.958 61.395 62.300 0.089 0.000 0.850 11 V CB 1.487 33.292 31.823 -0.030 0.000 0.992 11 V HN 0.451 nan 8.190 nan 0.000 0.426 12 S N 4.380 120.113 115.700 0.055 0.000 2.617 12 S HA 0.432 4.902 4.470 0.000 0.000 0.259 12 S C 1.578 176.199 174.600 0.035 0.000 1.301 12 S CA 0.204 58.422 58.200 0.031 0.000 0.984 12 S CB 1.255 64.469 63.200 0.023 0.000 0.954 12 S HN 1.159 nan 8.310 nan 0.000 0.572 13 A N 0.372 123.206 122.820 0.024 0.000 1.978 13 A HA -0.112 4.208 4.320 0.000 0.000 0.220 13 A C 1.986 179.593 177.584 0.038 0.000 1.170 13 A CA 1.679 53.731 52.037 0.025 0.000 0.636 13 A CB -1.003 18.007 19.000 0.017 0.000 0.810 13 A HN 0.934 nan 8.150 nan 0.000 0.448 14 E N -1.630 118.596 120.200 0.043 0.000 2.511 14 E HA 0.215 4.565 4.350 0.000 0.000 0.196 14 E C 1.153 177.803 176.600 0.085 0.000 1.066 14 E CA 0.261 56.694 56.400 0.053 0.000 0.871 14 E CB -0.189 29.536 29.700 0.042 0.000 0.863 14 E HN 0.770 nan 8.360 nan 0.000 0.520 15 G N 2.057 110.919 108.800 0.104 0.000 2.148 15 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 15 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 15 G C 0.199 175.247 174.900 0.245 0.000 0.981 15 G CA 0.060 45.266 45.100 0.176 0.000 0.670 15 G HN 0.132 nan 8.290 nan 0.000 0.528 16 R N 0.501 121.096 120.500 0.157 0.000 2.543 16 R HA 0.306 4.646 4.340 0.000 0.000 0.268 16 R C 0.530 176.861 176.300 0.051 0.000 1.067 16 R CA -0.280 55.888 56.100 0.113 0.000 1.142 16 R CB 0.375 30.687 30.300 0.021 0.000 1.110 16 R HN 0.493 nan 8.270 nan 0.000 0.549 17 N N 2.432 120.988 118.700 -0.241 0.000 2.431 17 N HA -0.018 4.722 4.740 0.000 0.000 0.265 17 N C 0.323 175.664 175.510 -0.282 0.000 1.184 17 N CA 0.104 52.765 53.050 -0.648 0.000 0.943 17 N CB 0.991 38.583 38.487 -1.492 0.000 1.080 17 N HN 0.454 nan 8.380 nan 0.000 0.477 18 R N 1.540 121.963 120.500 -0.127 0.000 2.092 18 R HA -0.004 4.336 4.340 0.000 0.000 0.231 18 R C 0.242 176.499 176.300 -0.072 0.000 1.119 18 R CA 1.101 57.159 56.100 -0.069 0.000 0.970 18 R CB 0.123 30.410 30.300 -0.021 0.000 0.864 18 R HN 0.599 nan 8.270 nan 0.000 0.440 19 K N 0.012 120.372 120.400 -0.067 0.000 2.123 19 K HA 0.405 4.725 4.320 0.000 0.000 0.248 19 K C -0.655 175.912 176.600 -0.055 0.000 0.969 19 K CA -0.614 55.664 56.287 -0.014 0.000 0.882 19 K CB 1.757 34.309 32.500 0.086 0.000 1.080 19 K HN -0.016 nan 8.250 nan 0.000 0.441 20 A N 1.250 124.050 122.820 -0.034 0.000 2.445 20 A HA 0.225 4.545 4.320 0.000 0.000 0.242 20 A C -0.210 177.345 177.584 -0.048 0.000 1.075 20 A CA -0.321 51.681 52.037 -0.057 0.000 0.777 20 A CB 0.228 19.207 19.000 -0.035 0.000 1.013 20 A HN 0.391 nan 8.150 nan 0.000 0.493 21 V N 3.468 123.325 119.914 -0.094 0.000 2.398 21 V HA 0.470 4.590 4.120 0.000 0.000 0.286 21 V C -0.008 176.044 176.094 -0.069 0.000 1.026 21 V CA -0.125 62.102 62.300 -0.121 0.000 0.868 21 V CB 0.709 32.483 31.823 -0.082 0.000 0.982 21 V HN 0.701 nan 8.190 nan 0.000 0.443 22 L N 3.461 124.628 121.223 -0.093 0.000 2.354 22 L HA 0.547 4.887 4.340 0.000 0.000 0.264 22 L C 0.007 176.855 176.870 -0.035 0.000 1.008 22 L CA -0.600 54.215 54.840 -0.042 0.000 0.819 22 L CB 1.988 44.029 42.059 -0.030 0.000 1.339 22 L HN 0.667 nan 8.230 nan 0.000 0.420 23 C N 1.231 120.523 119.300 -0.013 0.000 2.596 23 C HA -0.001 4.459 4.460 0.000 0.000 0.414 23 C C 1.721 176.706 174.990 -0.009 0.000 1.396 23 C CA -0.053 58.959 59.018 -0.009 0.000 1.698 23 C CB 0.031 27.767 27.740 -0.006 0.000 2.572 23 C HN 0.912 nan 8.230 nan 0.000 0.604 24 Q N 2.849 122.646 119.800 -0.005 0.000 2.167 24 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 24 Q C 2.110 178.111 176.000 0.002 0.000 0.970 24 Q CA 1.325 57.129 55.803 0.002 0.000 0.855 24 Q CB 0.003 28.746 28.738 0.008 0.000 0.911 24 Q HN 0.698 nan 8.270 nan 0.000 0.438 25 R N -0.064 120.436 120.500 -0.000 0.000 2.080 25 R HA -0.015 4.325 4.340 0.000 0.000 0.222 25 R C 2.190 178.490 176.300 -0.001 0.000 1.107 25 R CA 1.360 57.460 56.100 -0.001 0.000 0.980 25 R CB -0.258 30.039 30.300 -0.004 0.000 0.879 25 R HN 0.450 nan 8.270 nan 0.000 0.439 26 C N -3.100 116.199 119.300 -0.002 0.000 3.642 26 C HA 0.533 4.993 4.460 0.000 0.000 0.305 26 C C 1.417 176.407 174.990 -0.000 0.000 1.492 26 C CA 0.208 59.226 59.018 -0.001 0.000 1.809 26 C CB 0.446 28.185 27.740 -0.002 0.000 2.639 26 C HN 0.593 nan 8.230 nan 0.000 0.672 27 G N 1.637 110.437 108.800 -0.001 0.000 2.179 27 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 27 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 27 G C 0.263 175.162 174.900 -0.001 0.000 0.977 27 G CA 0.684 45.784 45.100 -0.001 0.000 0.641 27 G HN 1.317 nan 8.290 nan 0.000 0.533 28 S N -0.132 115.567 115.700 -0.001 0.000 2.573 28 S HA 0.206 4.676 4.470 0.000 0.000 0.297 28 S C 0.877 175.479 174.600 0.004 0.000 1.280 28 S CA 0.581 58.782 58.200 0.002 0.000 1.061 28 S CB 0.347 63.547 63.200 -0.000 0.000 0.812 28 S HN 0.703 nan 8.310 nan 0.000 0.500 29 R N 4.212 124.717 120.500 0.009 0.000 2.210 29 R HA 0.361 4.701 4.340 0.000 0.000 0.338 29 R C 0.610 176.928 176.300 0.031 0.000 1.062 29 R CA -0.450 55.656 56.100 0.010 0.000 0.902 29 R CB 0.274 30.577 30.300 0.006 0.000 1.050 29 R HN 0.627 nan 8.270 nan 0.000 0.461 30 V N 5.337 125.276 119.914 0.042 0.000 2.575 30 V HA 0.114 4.234 4.120 0.000 0.000 0.242 30 V C 0.605 176.786 176.094 0.146 0.000 1.045 30 V CA 0.721 63.090 62.300 0.114 0.000 1.065 30 V CB -0.118 31.780 31.823 0.125 0.000 0.717 30 V HN 0.619 nan 8.190 nan 0.000 0.467 31 L N 0.384 121.625 121.223 0.030 0.000 2.482 31 L HA 0.437 4.777 4.340 0.000 0.000 0.263 31 L C -0.738 176.078 176.870 -0.089 0.000 0.957 31 L CA -0.602 54.201 54.840 -0.061 0.000 0.836 31 L CB 2.384 44.350 42.059 -0.155 0.000 1.324 31 L HN 0.069 nan 8.230 nan 0.000 0.406 32 Q N 1.907 121.652 119.800 -0.091 0.000 2.454 32 Q HA 0.267 4.607 4.340 0.000 0.000 0.247 32 Q C -2.281 173.639 176.000 -0.134 0.000 1.028 32 Q CA -1.598 54.152 55.803 -0.089 0.000 0.910 32 Q CB 0.300 28.998 28.738 -0.066 0.000 1.276 32 Q HN 0.242 nan 8.270 nan 0.000 0.489 33 P HA -0.015 nan 4.420 nan 0.000 0.267 33 P C 0.373 177.593 177.300 -0.133 0.000 1.200 33 P CA 0.961 63.978 63.100 -0.138 0.000 0.772 33 P CB 0.294 31.941 31.700 -0.088 0.000 0.855 34 G N 1.496 110.203 108.800 -0.156 0.000 2.148 34 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 34 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 34 G C 0.650 175.485 174.900 -0.108 0.000 0.981 34 G CA 0.657 45.692 45.100 -0.109 0.000 0.670 34 G HN 0.656 nan 8.290 nan 0.000 0.528 35 T N -3.421 111.040 114.554 -0.156 0.000 3.054 35 T HA 0.733 5.083 4.350 0.000 0.000 0.255 35 T C 0.753 175.365 174.700 -0.146 0.000 1.035 35 T CA 1.182 63.193 62.100 -0.148 0.000 0.941 35 T CB 0.901 69.660 68.868 -0.182 0.000 1.026 35 T HN 1.782 nan 8.240 nan 0.000 0.533 36 A N 0.797 123.543 122.820 -0.124 0.000 2.594 36 A HA 0.787 5.107 4.320 0.000 0.000 0.291 36 A C -1.554 176.121 177.584 0.152 0.000 1.105 36 A CA -0.991 51.042 52.037 -0.008 0.000 0.694 36 A CB 1.211 20.212 19.000 0.002 0.000 1.291 36 A HN 0.345 nan 8.150 nan 0.000 0.410 37 L N 0.797 122.182 121.223 0.270 0.000 2.334 37 L HA 0.511 4.851 4.340 0.000 0.000 0.276 37 L C -0.522 176.638 176.870 0.483 0.000 1.014 37 L CA -0.515 54.523 54.840 0.329 0.000 0.815 37 L CB 1.757 43.924 42.059 0.180 0.000 1.268 37 L HN 0.784 nan 8.230 nan 0.000 0.428 38 F N 2.139 122.298 119.950 0.349 0.000 2.484 38 F HA 0.306 4.834 4.527 0.000 0.000 0.360 38 F C 0.460 176.307 175.800 0.078 0.000 1.101 38 F CA 0.436 58.499 58.000 0.106 0.000 1.251 38 F CB 1.017 40.018 39.000 0.001 0.000 1.132 38 F HN 0.424 nan 8.300 nan 0.000 0.570 39 S N 5.793 121.018 115.700 -0.792 0.000 2.547 39 S HA 0.485 4.955 4.470 0.000 0.000 0.281 39 S C -0.228 173.979 174.600 -0.655 0.000 1.118 39 S CA -0.885 57.066 58.200 -0.415 0.000 0.947 39 S CB 1.384 64.608 63.200 0.039 0.000 1.053 39 S HN 0.835 nan 8.310 nan 0.000 0.482 40 R N 1.904 122.194 120.500 -0.351 0.000 2.609 40 R HA 0.236 4.576 4.340 0.000 0.000 0.326 40 R C 0.598 176.840 176.300 -0.096 0.000 1.090 40 R CA -0.313 55.645 56.100 -0.237 0.000 1.072 40 R CB 0.266 30.503 30.300 -0.105 0.000 1.330 40 R HN 0.538 nan 8.270 nan 0.000 0.572 41 R N 1.573 122.039 120.500 -0.057 0.000 2.590 41 R HA 0.006 4.346 4.340 0.000 0.000 0.274 41 R C -0.312 175.905 176.300 -0.139 0.000 1.061 41 R CA 0.088 56.111 56.100 -0.128 0.000 1.081 41 R CB 0.637 30.791 30.300 -0.245 0.000 0.984 41 R HN 0.062 nan 8.270 nan 0.000 0.448 42 Q N 4.397 124.097 119.800 -0.166 0.000 2.279 42 Q HA 0.321 4.661 4.340 0.000 0.000 0.256 42 Q C -1.304 174.526 176.000 -0.283 0.000 0.937 42 Q CA -0.325 55.395 55.803 -0.139 0.000 0.933 42 Q CB 0.773 29.454 28.738 -0.095 0.000 1.189 42 Q HN 0.551 nan 8.270 nan 0.000 0.417 43 L N 3.990 125.055 121.223 -0.264 0.000 2.431 43 L HA 0.459 4.799 4.340 0.000 0.000 0.266 43 L C -1.000 175.741 176.870 -0.215 0.000 0.978 43 L CA -0.966 53.558 54.840 -0.526 0.000 0.822 43 L CB 1.732 43.200 42.059 -0.984 0.000 1.310 43 L HN 0.641 nan 8.230 nan 0.000 0.409 44 F N 3.789 123.566 119.950 -0.289 0.000 2.421 44 F HA 0.505 5.033 4.527 0.001 0.000 0.358 44 F C -0.836 175.005 175.800 0.069 0.000 1.115 44 F CA -0.310 57.647 58.000 -0.072 0.000 1.160 44 F CB 0.626 39.618 39.000 -0.013 0.000 1.123 44 F HN 0.189 nan 8.300 nan 0.000 0.508 45 L N 9.053 129.956 121.223 -0.534 0.000 2.298 45 L HA 0.476 4.816 4.340 0.000 0.000 0.284 45 L C -2.197 174.235 176.870 -0.730 0.000 1.013 45 L CA -1.862 52.770 54.840 -0.348 0.000 0.824 45 L CB 1.198 43.196 42.059 -0.102 0.000 1.221 45 L HN 0.493 nan 8.230 nan 0.000 0.418 46 P HA -0.023 nan 4.420 nan 0.000 0.266 46 P C -0.102 177.007 177.300 -0.318 0.000 1.193 46 P CA 0.009 62.840 63.100 -0.447 0.000 0.770 46 P CB 0.586 32.065 31.700 -0.367 0.000 0.836 47 S N 2.072 117.646 115.700 -0.209 0.000 2.566 47 S HA 0.025 4.495 4.470 0.000 0.000 0.280 47 S C 1.354 175.881 174.600 -0.121 0.000 1.343 47 S CA -0.077 58.040 58.200 -0.137 0.000 1.036 47 S CB -0.158 62.995 63.200 -0.077 0.000 0.866 47 S HN 0.295 nan 8.310 nan 0.000 0.526 48 M N 2.118 121.664 119.600 -0.089 0.000 2.558 48 M HA 0.098 4.578 4.480 0.000 0.000 0.255 48 M C 0.342 176.610 176.300 -0.054 0.000 1.113 48 M CA 0.811 56.068 55.300 -0.071 0.000 1.097 48 M CB -0.170 32.399 32.600 -0.051 0.000 1.426 48 M HN 0.447 nan 8.290 nan 0.000 0.488 49 R N 0.393 120.865 120.500 -0.047 0.000 2.854 49 R HA 0.583 4.923 4.340 0.000 0.000 0.271 49 R C 0.050 176.332 176.300 -0.030 0.000 0.996 49 R CA -0.348 55.732 56.100 -0.033 0.000 0.961 49 R CB 0.629 30.916 30.300 -0.023 0.000 1.182 49 R HN -0.076 nan 8.270 nan 0.000 0.479 62 G N -0.542 108.351 108.800 0.154 0.000 2.341 62 G HA2 0.425 4.385 3.960 0.000 0.000 0.299 62 G HA3 0.425 4.385 3.960 0.000 0.000 0.299 62 G C -2.243 172.580 174.900 -0.129 0.000 1.274 62 G CA -0.559 44.430 45.100 -0.184 0.000 0.853 62 G HN -0.004 nan 8.290 nan 0.000 0.493 63 D N 0.184 120.337 120.400 -0.412 0.000 2.619 63 D HA 0.455 5.095 4.640 0.000 0.000 0.241 63 D C -0.412 175.815 176.300 -0.121 0.000 1.087 63 D CA -0.309 53.602 54.000 -0.148 0.000 0.851 63 D CB 2.578 43.306 40.800 -0.121 0.000 1.474 63 D HN 0.263 nan 8.370 nan 0.000 0.478 64 L N 2.299 123.576 121.223 0.090 0.000 2.283 64 L HA 0.329 4.669 4.340 0.000 0.000 0.287 64 L C -0.201 176.670 176.870 0.001 0.000 1.073 64 L CA -0.217 54.682 54.840 0.098 0.000 0.822 64 L CB 0.240 42.370 42.059 0.120 0.000 1.186 64 L HN 0.120 nan 8.230 nan 0.000 0.436 65 L N 4.123 125.333 121.223 -0.021 0.000 2.334 65 L HA 0.438 4.778 4.340 0.000 0.000 0.273 65 L C 0.209 177.031 176.870 -0.079 0.000 1.013 65 L CA -0.386 54.409 54.840 -0.076 0.000 0.816 65 L CB 1.975 43.974 42.059 -0.101 0.000 1.278 65 L HN 0.586 nan 8.230 nan 0.000 0.431 66 Q N 1.521 121.194 119.800 -0.213 0.000 2.089 66 Q HA 0.270 4.610 4.340 0.000 0.000 0.248 66 Q C -1.160 174.640 176.000 -0.334 0.000 0.828 66 Q CA -0.056 55.633 55.803 -0.190 0.000 1.102 66 Q CB 1.194 29.875 28.738 -0.096 0.000 1.221 66 Q HN 0.566 nan 8.270 nan 0.000 0.455 67 E N 0.782 120.596 120.200 -0.643 0.000 2.281 67 E HA 0.395 4.745 4.350 0.000 0.000 0.266 67 E C -1.155 174.926 176.600 -0.865 0.000 0.893 67 E CA -0.485 55.560 56.400 -0.592 0.000 0.798 67 E CB 1.611 31.200 29.700 -0.184 0.000 1.245 67 E HN 0.159 nan 8.360 nan 0.000 0.410 68 H N 1.343 120.112 119.070 -0.502 0.000 2.980 68 H HA 0.254 4.810 4.556 -0.000 0.000 0.367 68 H C -1.088 174.026 175.328 -0.357 0.000 1.206 68 H CA -0.853 55.044 56.048 -0.252 0.000 1.126 68 H CB 1.290 31.086 29.762 0.056 0.000 1.838 68 H HN 0.459 nan 8.280 nan 0.000 0.552 69 W N 2.171 123.645 121.300 0.290 0.000 2.338 69 W HA 0.307 4.967 4.660 0.000 0.000 0.307 69 W C -0.083 176.522 176.519 0.142 0.000 1.167 69 W CA -0.704 56.767 57.345 0.209 0.000 1.208 69 W CB 0.772 30.349 29.460 0.195 0.000 1.228 69 W HN 0.201 nan 8.180 nan 0.000 0.499 70 L N 5.713 127.102 121.223 0.276 0.000 2.264 70 L HA 0.608 4.948 4.340 0.000 0.000 0.289 70 L C -0.767 176.115 176.870 0.020 0.000 1.044 70 L CA -0.540 54.291 54.840 -0.015 0.000 0.807 70 L CB 0.685 42.674 42.059 -0.117 0.000 1.192 70 L HN 0.193 nan 8.230 nan 0.000 0.425 71 V N 5.596 125.507 119.914 -0.005 0.000 2.513 71 V HA 0.332 4.452 4.120 0.000 0.000 0.299 71 V C 0.844 176.984 176.094 0.077 0.000 1.035 71 V CA -0.335 61.922 62.300 -0.072 0.000 0.889 71 V CB 1.554 33.148 31.823 -0.381 0.000 0.988 71 V HN 0.901 nan 8.190 nan 0.000 0.440 72 E N 2.745 122.964 120.200 0.033 0.000 2.472 72 E HA 0.081 4.431 4.350 0.000 0.000 0.196 72 E C 0.072 176.778 176.600 0.177 0.000 1.033 72 E CA 0.167 56.634 56.400 0.112 0.000 0.886 72 E CB 0.570 30.301 29.700 0.052 0.000 0.944 72 E HN 0.766 nan 8.360 nan 0.000 0.492 73 D N 0.326 120.761 120.400 0.059 0.000 2.886 73 D HA 0.026 4.666 4.640 0.000 0.000 0.216 73 D C 1.087 177.139 176.300 -0.412 0.000 1.256 73 D CA -0.396 53.590 54.000 -0.025 0.000 0.844 73 D CB 1.374 42.191 40.800 0.028 0.000 1.669 73 D HN 0.139 nan 8.370 nan 0.000 0.513 74 M N 1.428 120.559 119.600 -0.781 0.000 2.267 74 M HA -0.058 4.422 4.480 0.000 0.000 0.263 74 M C 0.488 176.499 176.300 -0.482 0.000 1.063 74 M CA 1.541 56.312 55.300 -0.882 0.000 1.090 74 M CB -0.433 31.492 32.600 -1.126 0.000 1.392 74 M HN 0.203 nan 8.290 nan 0.000 0.422 75 F N 0.576 120.482 119.950 -0.073 0.000 2.811 75 F HA 0.221 4.749 4.527 0.000 0.000 0.301 75 F C 1.782 177.563 175.800 -0.032 0.000 1.151 75 F CA 0.167 58.155 58.000 -0.021 0.000 1.412 75 F CB -0.442 38.540 39.000 -0.030 0.000 1.113 75 F HN 0.105 nan 8.300 nan 0.000 0.579 76 I N -0.905 119.658 120.570 -0.012 0.000 2.546 76 I HA -0.185 3.985 4.170 0.000 0.000 0.255 76 I C 0.565 176.589 176.117 -0.155 0.000 1.163 76 I CA 0.321 61.554 61.300 -0.112 0.000 1.457 76 I CB -0.291 37.578 38.000 -0.218 0.000 1.092 76 I HN -0.137 nan 8.210 nan 0.000 0.434 77 F N 1.523 121.420 119.950 -0.088 0.000 2.608 77 F HA -0.109 4.418 4.527 0.000 0.000 0.380 77 F C 1.647 177.435 175.800 -0.020 0.000 1.083 77 F CA 0.257 58.217 58.000 -0.067 0.000 1.266 77 F CB 0.406 39.350 39.000 -0.094 0.000 1.076 77 F HN -0.065 nan 8.300 nan 0.000 0.574 78 E N 1.955 122.255 120.200 0.166 0.000 2.016 78 E HA -0.054 4.296 4.350 0.000 0.000 0.190 78 E C -0.284 176.383 176.600 0.112 0.000 0.985 78 E CA 1.295 57.757 56.400 0.104 0.000 0.802 78 E CB 0.199 29.931 29.700 0.053 0.000 0.762 78 E HN 0.523 nan 8.360 nan 0.000 0.448 79 N N -0.735 118.032 118.700 0.113 0.000 2.425 79 N HA 0.376 5.116 4.740 0.000 0.000 0.289 79 N C -1.855 173.663 175.510 0.013 0.000 1.074 79 N CA -0.344 52.744 53.050 0.063 0.000 0.905 79 N CB 2.578 41.087 38.487 0.036 0.000 1.586 79 N HN -0.013 nan 8.380 nan 0.000 0.490 80 V N 0.243 120.121 119.914 -0.060 0.000 3.098 80 V HA 0.694 4.814 4.120 0.000 0.000 0.294 80 V C -0.805 175.168 176.094 -0.201 0.000 1.351 80 V CA -0.562 61.597 62.300 -0.236 0.000 0.999 80 V CB 2.168 33.609 31.823 -0.635 0.000 1.104 80 V HN 0.726 nan 8.190 nan 0.000 0.438 81 G N 3.068 111.727 108.800 -0.234 0.000 2.371 81 G HA2 0.681 4.641 3.960 0.000 0.000 0.326 81 G HA3 0.681 4.641 3.960 0.000 0.000 0.326 81 G C -1.456 173.259 174.900 -0.309 0.000 1.127 81 G CA -0.380 44.636 45.100 -0.139 0.000 0.885 81 G HN 0.448 nan 8.290 nan 0.000 0.477 82 F N 1.095 120.995 119.950 -0.084 0.000 2.444 82 F HA 0.389 4.916 4.527 -0.001 0.000 0.342 82 F C 1.295 177.094 175.800 -0.001 0.000 1.121 82 F CA -0.615 57.355 58.000 -0.051 0.000 0.997 82 F CB 2.171 41.130 39.000 -0.068 0.000 1.130 82 F HN 0.557 nan 8.300 nan 0.000 0.454 83 T N 0.865 115.525 114.554 0.176 0.000 2.813 83 T HA 0.260 4.610 4.350 0.000 0.000 0.297 83 T C 0.365 175.153 174.700 0.147 0.000 1.036 83 T CA -1.164 61.029 62.100 0.154 0.000 1.044 83 T CB 0.601 69.588 68.868 0.198 0.000 0.993 83 T HN 0.260 nan 8.240 nan 0.000 0.535 84 K N 1.681 122.145 120.400 0.107 0.000 2.344 84 K HA 0.064 4.384 4.320 0.000 0.000 0.260 84 K C 0.001 176.645 176.600 0.073 0.000 0.988 84 K CA -0.141 56.193 56.287 0.078 0.000 0.909 84 K CB 0.049 32.587 32.500 0.062 0.000 0.968 84 K HN 0.695 nan 8.250 nan 0.000 0.505 85 D N 0.560 120.982 120.400 0.037 0.000 2.472 85 D HA 0.025 4.665 4.640 0.000 0.000 0.237 85 D C -0.319 175.996 176.300 0.026 0.000 1.141 85 D CA 0.125 54.127 54.000 0.003 0.000 0.875 85 D CB 0.484 41.273 40.800 -0.019 0.000 1.192 85 D HN -0.014 nan 8.370 nan 0.000 0.450 86 V N 2.603 122.521 119.914 0.006 0.000 2.340 86 V HA 0.517 4.637 4.120 0.000 0.000 0.277 86 V C 1.101 177.194 176.094 -0.002 0.000 1.017 86 V CA 0.069 62.404 62.300 0.058 0.000 0.820 86 V CB 0.568 32.510 31.823 0.198 0.000 1.028 86 V HN 0.882 nan 8.190 nan 0.000 0.436 87 G N 5.352 114.152 108.800 -0.001 0.000 2.591 87 G HA2 -0.332 3.628 3.960 0.000 0.000 0.298 87 G HA3 -0.332 3.628 3.960 0.000 0.000 0.298 87 G C 0.573 175.430 174.900 -0.072 0.000 1.195 87 G CA 0.781 45.864 45.100 -0.028 0.000 0.989 87 G HN 0.621 nan 8.290 nan 0.000 0.551 88 N N 1.080 119.713 118.700 -0.112 0.000 2.279 88 N HA 0.376 5.116 4.740 0.000 0.000 0.226 88 N C 0.135 175.461 175.510 -0.307 0.000 1.126 88 N CA 0.162 53.109 53.050 -0.172 0.000 0.846 88 N CB 0.017 38.411 38.487 -0.154 0.000 1.050 88 N HN 0.506 nan 8.380 nan 0.000 0.502 89 I N 0.452 120.818 120.570 -0.340 0.000 2.412 89 I HA 0.259 4.429 4.170 0.000 0.000 0.296 89 I C 0.094 175.913 176.117 -0.496 0.000 0.987 89 I CA -0.607 60.324 61.300 -0.614 0.000 1.180 89 I CB 1.586 39.145 38.000 -0.736 0.000 1.340 89 I HN -0.343 nan 8.210 nan 0.000 0.455 90 K N 5.646 125.746 120.400 -0.500 0.000 2.292 90 K HA 0.529 4.849 4.320 0.000 0.000 0.257 90 K C -1.258 175.136 176.600 -0.342 0.000 0.940 90 K CA -0.573 55.589 56.287 -0.208 0.000 0.811 90 K CB 1.895 34.497 32.500 0.170 0.000 1.120 90 K HN 0.254 nan 8.250 nan 0.000 0.428 91 F N 2.320 122.262 119.950 -0.013 0.000 2.377 91 F HA 0.364 4.890 4.527 -0.001 0.000 0.328 91 F C 0.516 176.253 175.800 -0.105 0.000 1.094 91 F CA -0.875 57.112 58.000 -0.020 0.000 1.093 91 F CB 0.732 39.740 39.000 0.014 0.000 1.214 91 F HN 0.093 nan 8.300 nan 0.000 0.518 92 L N 3.192 124.440 121.223 0.041 0.000 2.322 92 L HA 0.756 5.096 4.340 0.000 0.000 0.279 92 L C -0.341 176.461 176.870 -0.112 0.000 1.036 92 L CA -1.008 53.678 54.840 -0.256 0.000 0.807 92 L CB 1.460 43.311 42.059 -0.348 0.000 1.226 92 L HN 0.476 nan 8.230 nan 0.000 0.433 93 V N -0.725 119.084 119.914 -0.175 0.000 3.160 93 V HA 0.457 4.577 4.120 0.000 0.000 0.310 93 V C -0.249 175.779 176.094 -0.110 0.000 1.181 93 V CA -1.229 61.016 62.300 -0.091 0.000 1.047 93 V CB 1.724 33.516 31.823 -0.052 0.000 1.068 93 V HN 0.949 nan 8.190 nan 0.000 0.441 94 C N 2.227 121.490 119.300 -0.062 0.000 2.648 94 C HA 0.594 5.054 4.460 0.000 0.000 0.419 94 C C 2.069 177.030 174.990 -0.049 0.000 1.352 94 C CA 0.403 59.390 59.018 -0.051 0.000 1.816 94 C CB -0.120 27.604 27.740 -0.026 0.000 2.598 94 C HN 1.443 nan 8.230 nan 0.000 0.598 95 A N 3.919 126.710 122.820 -0.048 0.000 2.019 95 A HA -0.094 4.226 4.320 0.000 0.000 0.219 95 A C 1.904 179.482 177.584 -0.011 0.000 1.164 95 A CA 2.086 54.106 52.037 -0.028 0.000 0.644 95 A CB -0.284 18.706 19.000 -0.015 0.000 0.805 95 A HN 0.949 nan 8.150 nan 0.000 0.449 96 D N -0.979 119.415 120.400 -0.010 0.000 2.320 96 D HA -0.049 4.591 4.640 0.000 0.000 0.228 96 D C 2.069 178.366 176.300 -0.005 0.000 0.978 96 D CA 1.698 55.696 54.000 -0.004 0.000 0.905 96 D CB -0.491 40.308 40.800 -0.001 0.000 1.051 96 D HN 0.611 nan 8.370 nan 0.000 0.471 97 C N 0.004 119.300 119.300 -0.008 0.000 2.799 97 C HA 0.364 4.824 4.460 0.000 0.000 0.267 97 C C 0.872 175.856 174.990 -0.010 0.000 1.257 97 C CA -0.281 58.733 59.018 -0.007 0.000 1.702 97 C CB -0.566 27.170 27.740 -0.007 0.000 1.934 97 C HN 0.351 nan 8.230 nan 0.000 0.594 98 E N -0.525 119.666 120.200 -0.015 0.000 3.170 98 E HA -0.257 4.093 4.350 0.000 0.000 0.284 98 E C -0.043 176.545 176.600 -0.020 0.000 0.967 98 E CA 0.643 57.033 56.400 -0.017 0.000 0.919 98 E CB -1.341 28.353 29.700 -0.009 0.000 1.469 98 E HN 0.758 nan 8.360 nan 0.000 0.444 99 I N 0.334 120.892 120.570 -0.020 0.000 2.634 99 I HA 0.437 4.607 4.170 0.000 0.000 0.284 99 I C 0.831 176.932 176.117 -0.027 0.000 1.124 99 I CA 1.608 62.895 61.300 -0.023 0.000 1.417 99 I CB 0.891 38.881 38.000 -0.018 0.000 1.396 99 I HN 0.168 nan 8.210 nan 0.000 0.571 100 G N 6.012 114.791 108.800 -0.036 0.000 2.315 100 G HA2 0.314 4.274 3.960 0.000 0.000 0.294 100 G HA3 0.314 4.274 3.960 0.000 0.000 0.294 100 G C -3.219 171.632 174.900 -0.081 0.000 1.300 100 G CA -0.888 44.188 45.100 -0.040 0.000 0.843 100 G HN 0.437 nan 8.290 nan 0.000 0.527 101 P HA 0.304 nan 4.420 nan 0.000 0.271 101 P C 1.020 178.338 177.300 0.030 0.000 1.220 101 P CA -0.259 62.828 63.100 -0.023 0.000 0.768 101 P CB 0.575 32.250 31.700 -0.042 0.000 0.848 102 I N -0.080 120.525 120.570 0.059 0.000 3.860 102 I HA 0.469 4.639 4.170 0.000 0.000 0.319 102 I C 0.655 176.875 176.117 0.172 0.000 1.279 102 I CA 0.058 61.410 61.300 0.087 0.000 1.220 102 I CB 0.193 38.228 38.000 0.057 0.000 1.027 102 I HN 0.340 nan 8.210 nan 0.000 0.428 103 G N 0.182 109.114 108.800 0.221 0.000 2.490 103 G HA2 0.407 4.367 3.960 0.000 0.000 0.308 103 G HA3 0.407 4.367 3.960 0.000 0.000 0.308 103 G C -2.785 172.379 174.900 0.440 0.000 1.286 103 G CA -0.577 44.724 45.100 0.335 0.000 0.825 103 G HN 0.218 nan 8.290 nan 0.000 0.479 104 W N -0.133 121.292 121.300 0.210 0.000 3.573 104 W HA 0.666 5.325 4.660 -0.002 0.000 0.306 104 W C -1.823 174.821 176.519 0.208 0.000 1.227 104 W CA -0.535 56.884 57.345 0.124 0.000 1.212 104 W CB 1.916 31.406 29.460 0.050 0.000 1.331 104 W HN 0.889 nan 8.180 nan 0.000 0.524 105 H N 4.219 122.926 119.070 -0.604 0.000 2.947 105 H HA 0.474 5.030 4.556 0.000 0.000 0.354 105 H C -1.359 173.322 175.328 -1.078 0.000 1.085 105 H CA -0.850 54.871 56.048 -0.546 0.000 1.253 105 H CB 1.438 31.090 29.762 -0.182 0.000 1.757 105 H HN 0.601 nan 8.280 nan 0.000 0.523 106 C N 7.287 125.732 119.300 -1.424 0.000 2.295 106 C HA 0.321 4.781 4.460 0.000 0.000 0.331 106 C C 1.516 175.859 174.990 -1.078 0.000 1.280 106 C CA -0.552 57.803 59.018 -1.106 0.000 1.746 106 C CB -1.303 26.064 27.740 -0.621 0.000 2.328 106 C HN 1.003 nan 8.230 nan 0.000 0.521 107 L N 3.398 124.173 121.223 -0.748 0.000 2.265 107 L HA -0.049 4.291 4.340 0.000 0.000 0.215 107 L C 1.905 178.609 176.870 -0.278 0.000 1.117 107 L CA 1.224 55.785 54.840 -0.465 0.000 0.782 107 L CB -0.325 41.594 42.059 -0.234 0.000 0.914 107 L HN 0.714 nan 8.230 nan 0.000 0.441 108 D N -0.198 120.052 120.400 -0.251 0.000 2.264 108 D HA -0.092 4.548 4.640 0.000 0.000 0.208 108 D C 0.270 176.501 176.300 -0.114 0.000 0.966 108 D CA 1.046 54.962 54.000 -0.140 0.000 0.864 108 D CB -0.004 40.732 40.800 -0.106 0.000 0.933 108 D HN 0.314 nan 8.370 nan 0.000 0.499 109 D N 0.529 120.828 120.400 -0.169 0.000 2.479 109 D HA 0.113 4.753 4.640 0.000 0.000 0.247 109 D C 0.877 177.128 176.300 -0.082 0.000 1.119 109 D CA -0.217 53.728 54.000 -0.092 0.000 0.922 109 D CB 1.175 41.948 40.800 -0.045 0.000 1.014 109 D HN -0.016 nan 8.370 nan 0.000 0.510 110 K N 0.747 121.138 120.400 -0.017 0.000 2.360 110 K HA -0.112 4.208 4.320 0.000 0.000 0.201 110 K C 1.067 177.721 176.600 0.091 0.000 1.046 110 K CA 0.772 57.089 56.287 0.050 0.000 0.945 110 K CB 0.143 32.678 32.500 0.059 0.000 0.750 110 K HN 0.214 nan 8.250 nan 0.000 0.464 111 N N -0.535 118.207 118.700 0.070 0.000 2.328 111 N HA 0.031 4.771 4.740 0.000 0.000 0.247 111 N C -0.977 174.597 175.510 0.107 0.000 1.165 111 N CA -0.247 52.887 53.050 0.141 0.000 0.873 111 N CB 0.921 39.468 38.487 0.101 0.000 1.125 111 N HN -0.256 nan 8.380 nan 0.000 0.513 112 S N 0.579 116.256 115.700 -0.038 0.000 2.779 112 S HA 0.532 5.002 4.470 0.000 0.000 0.293 112 S C -1.555 172.941 174.600 -0.173 0.000 1.150 112 S CA -0.544 57.606 58.200 -0.084 0.000 1.057 112 S CB 0.371 63.560 63.200 -0.019 0.000 1.021 112 S HN 0.212 nan 8.310 nan 0.000 0.485 113 F N 2.061 122.014 119.950 0.004 0.000 2.556 113 F HA 0.583 5.110 4.527 0.000 0.000 0.314 113 F C -0.753 175.097 175.800 0.084 0.000 1.106 113 F CA -0.866 57.270 58.000 0.226 0.000 0.911 113 F CB 1.303 40.516 39.000 0.355 0.000 1.190 113 F HN 0.415 nan 8.300 nan 0.000 0.448 114 Y N 1.511 122.102 120.300 0.485 0.000 2.376 114 Y HA 0.672 5.223 4.550 0.001 0.000 0.340 114 Y C -0.654 175.482 175.900 0.394 0.000 0.965 114 Y CA -1.175 57.127 58.100 0.337 0.000 1.078 114 Y CB 2.112 40.622 38.460 0.083 0.000 1.193 114 Y HN 0.255 nan 8.280 nan 0.000 0.452 115 V N 3.383 123.637 119.914 0.566 0.000 2.409 115 V HA 0.617 4.737 4.120 0.000 0.000 0.291 115 V C -0.080 176.289 176.094 0.458 0.000 1.020 115 V CA -1.093 61.504 62.300 0.494 0.000 0.848 115 V CB 1.359 33.497 31.823 0.525 0.000 0.990 115 V HN 0.900 nan 8.190 nan 0.000 0.430 116 A N 4.670 127.727 122.820 0.396 0.000 2.444 116 A HA 0.437 4.757 4.320 0.000 0.000 0.273 116 A C 1.027 178.672 177.584 0.102 0.000 1.136 116 A CA -0.250 51.907 52.037 0.200 0.000 0.799 116 A CB 0.076 19.169 19.000 0.155 0.000 1.081 116 A HN 0.827 nan 8.150 nan 0.000 0.509 117 L N 2.161 123.380 121.223 -0.007 0.000 2.081 117 L HA -0.203 4.137 4.340 0.000 0.000 0.212 117 L C 2.353 179.309 176.870 0.143 0.000 1.080 117 L CA 2.174 57.095 54.840 0.136 0.000 0.754 117 L CB -0.505 41.568 42.059 0.023 0.000 0.893 117 L HN 0.891 nan 8.230 nan 0.000 0.433 118 E N -0.771 119.448 120.200 0.033 0.000 2.333 118 E HA -0.164 4.186 4.350 0.000 0.000 0.198 118 E C 1.464 178.088 176.600 0.040 0.000 1.007 118 E CA 0.484 56.901 56.400 0.028 0.000 0.845 118 E CB 0.204 29.890 29.700 -0.023 0.000 0.766 118 E HN 0.319 nan 8.360 nan 0.000 0.507 119 R N -0.168 120.365 120.500 0.055 0.000 2.397 119 R HA 0.124 4.464 4.340 0.000 0.000 0.241 119 R C 0.501 176.829 176.300 0.048 0.000 0.914 119 R CA 0.166 56.293 56.100 0.045 0.000 1.071 119 R CB 0.804 31.135 30.300 0.052 0.000 1.116 119 R HN 0.054 nan 8.270 nan 0.000 0.524 120 V N -4.016 115.931 119.914 0.055 0.000 3.156 120 V HA 0.713 4.833 4.120 0.000 0.000 0.310 120 V C -0.168 175.897 176.094 -0.048 0.000 1.234 120 V CA -0.906 61.395 62.300 0.001 0.000 1.065 120 V CB 2.273 34.099 31.823 0.004 0.000 1.088 120 V HN -0.095 nan 8.190 nan 0.000 0.451 121 S N -1.115 114.497 115.700 -0.147 0.000 2.671 121 S HA 0.829 5.299 4.470 0.000 0.000 0.299 121 S C -1.442 172.960 174.600 -0.330 0.000 1.116 121 S CA -0.446 57.691 58.200 -0.105 0.000 0.912 121 S CB 1.423 64.613 63.200 -0.017 0.000 1.130 121 S HN 0.986 nan 8.310 nan 0.000 0.501 122 H N 0.424 119.549 119.070 0.092 0.000 2.759 122 H HA 0.571 5.127 4.556 -0.000 0.000 0.354 122 H C -0.475 174.881 175.328 0.046 0.000 1.074 122 H CA -0.506 55.592 56.048 0.083 0.000 1.226 122 H CB 1.424 31.263 29.762 0.127 0.000 1.648 122 H HN 0.485 nan 8.280 nan 0.000 0.529 123 E N 0.000 120.269 120.200 0.115 0.000 2.725 123 E HA 0.000 4.350 4.350 0.000 0.000 0.291 123 E CA 0.000 56.439 56.400 0.065 0.000 0.976 123 E CB 0.000 29.720 29.700 0.033 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440