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 2vkr_1_G DATA FIRST_RESID 1 DATA SEQUENCE GIDPNYRTSR QVVGEHQGHK VYGPVDPPKV LGIHGTIVGV DFDLCIADGS DATA SEQUENCE CITACPVNVF QWYDTPGHPA SEKKADPINE QACIFCMACV NVCPVAAIDV DATA SEQUENCE KPP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.112 45.100 0.019 0.000 0.502 2 I N 0.833 121.409 120.570 0.010 0.000 2.648 2 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 2 I C -0.029 176.102 176.117 0.024 0.000 1.153 2 I CA -0.287 61.009 61.300 -0.007 0.000 1.426 2 I CB 0.732 38.703 38.000 -0.048 0.000 1.381 2 I HN 0.461 nan 8.210 nan 0.000 0.571 3 D N 10.025 130.448 120.400 0.039 0.000 2.412 3 D HA 0.054 4.694 4.640 -0.000 0.000 0.257 3 D C -1.555 174.833 176.300 0.147 0.000 1.217 3 D CA -1.889 52.162 54.000 0.086 0.000 0.897 3 D CB 1.119 41.982 40.800 0.104 0.000 1.132 3 D HN 0.325 nan 8.370 nan 0.000 0.493 4 P HA -0.057 nan 4.420 nan 0.000 0.230 4 P C 0.317 177.662 177.300 0.075 0.000 1.158 4 P CA 0.512 63.675 63.100 0.106 0.000 0.769 4 P CB 0.456 32.188 31.700 0.053 0.000 0.807 5 N N -0.647 118.089 118.700 0.060 0.000 2.275 5 N HA 0.030 4.770 4.740 -0.000 0.000 0.236 5 N C 1.312 176.800 175.510 -0.037 0.000 1.154 5 N CA -0.275 52.765 53.050 -0.017 0.000 0.866 5 N CB -0.069 38.415 38.487 -0.005 0.000 1.093 5 N HN 0.251 nan 8.380 nan 0.000 0.515 6 Y N 0.973 121.231 120.300 -0.069 0.000 2.193 6 Y HA -0.111 4.439 4.550 -0.000 0.000 0.285 6 Y C 1.989 177.826 175.900 -0.104 0.000 1.166 6 Y CA 1.195 59.244 58.100 -0.085 0.000 1.181 6 Y CB -0.484 37.890 38.460 -0.144 0.000 0.976 6 Y HN -0.133 nan 8.280 nan 0.000 0.520 7 R N 0.211 120.117 120.500 -0.990 0.000 2.159 7 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 7 R C 2.096 178.320 176.300 -0.127 0.000 1.131 7 R CA 1.977 57.677 56.100 -0.666 0.000 0.982 7 R CB -0.555 29.330 30.300 -0.690 0.000 0.868 7 R HN 0.711 nan 8.270 nan 0.000 0.453 8 T N -3.363 111.122 114.554 -0.115 0.000 3.014 8 T HA 0.055 4.405 4.350 -0.000 0.000 0.250 8 T C 1.681 176.393 174.700 0.019 0.000 1.060 8 T CA 0.525 62.608 62.100 -0.028 0.000 1.040 8 T CB 0.380 69.223 68.868 -0.041 0.000 0.971 8 T HN 0.191 nan 8.240 nan 0.000 0.497 9 S N 0.172 115.895 115.700 0.038 0.000 2.512 9 S HA 0.367 4.837 4.470 -0.000 0.000 0.216 9 S C 0.808 175.476 174.600 0.113 0.000 1.006 9 S CA -0.801 57.440 58.200 0.067 0.000 0.915 9 S CB 0.110 63.348 63.200 0.062 0.000 0.824 9 S HN 0.206 nan 8.310 nan 0.000 0.497 10 R N 1.937 122.548 120.500 0.185 0.000 2.540 10 R HA 0.474 4.813 4.340 -0.000 0.000 0.287 10 R C -0.464 175.970 176.300 0.224 0.000 0.980 10 R CA -0.385 55.867 56.100 0.253 0.000 0.966 10 R CB 0.653 31.202 30.300 0.414 0.000 1.106 10 R HN 0.382 nan 8.270 nan 0.000 0.480 11 Q N 1.194 121.069 119.800 0.125 0.000 2.235 11 Q HA 0.255 4.595 4.340 -0.000 0.000 0.250 11 Q C -0.206 175.758 176.000 -0.061 0.000 0.909 11 Q CA -0.619 55.203 55.803 0.032 0.000 0.910 11 Q CB 1.876 30.624 28.738 0.017 0.000 1.223 11 Q HN 0.263 nan 8.270 nan 0.000 0.432 12 V N 3.256 123.062 119.914 -0.180 0.000 2.439 12 V HA -0.002 4.118 4.120 -0.000 0.000 0.271 12 V C 1.327 177.318 176.094 -0.172 0.000 1.040 12 V CA 0.055 62.160 62.300 -0.324 0.000 1.002 12 V CB 0.613 32.204 31.823 -0.388 0.000 1.000 12 V HN 0.720 nan 8.190 nan 0.000 0.477 13 V N 2.344 122.175 119.914 -0.138 0.000 3.650 13 V HA 0.711 4.831 4.120 -0.000 0.000 0.271 13 V C 0.813 176.859 176.094 -0.080 0.000 1.281 13 V CA 0.967 63.221 62.300 -0.077 0.000 1.120 13 V CB -0.373 31.430 31.823 -0.035 0.000 0.856 13 V HN 0.970 nan 8.190 nan 0.000 0.443 14 G N -0.478 108.250 108.800 -0.119 0.000 2.335 14 G HA2 0.483 4.443 3.960 -0.000 0.000 0.291 14 G HA3 0.483 4.443 3.960 -0.000 0.000 0.291 14 G C -1.892 172.932 174.900 -0.127 0.000 1.261 14 G CA -0.622 44.419 45.100 -0.099 0.000 0.871 14 G HN 0.251 nan 8.290 nan 0.000 0.491 15 E N -0.652 119.486 120.200 -0.104 0.000 2.299 15 E HA 0.624 4.974 4.350 -0.000 0.000 0.265 15 E C -1.144 175.389 176.600 -0.111 0.000 0.911 15 E CA -0.813 55.514 56.400 -0.123 0.000 0.789 15 E CB 2.316 31.955 29.700 -0.103 0.000 1.246 15 E HN 0.534 nan 8.360 nan 0.000 0.427 16 H N 2.541 121.379 119.070 -0.386 0.000 3.018 16 H HA 0.073 4.629 4.556 -0.000 0.000 0.334 16 H C -0.716 174.185 175.328 -0.712 0.000 0.983 16 H CA -0.519 55.245 56.048 -0.473 0.000 1.363 16 H CB 0.721 30.207 29.762 -0.460 0.000 1.668 16 H HN 0.435 nan 8.280 nan 0.000 0.513 17 Q N 3.353 122.785 119.800 -0.614 0.000 2.434 17 Q HA -0.216 4.124 4.340 -0.000 0.000 0.299 17 Q C 1.044 176.790 176.000 -0.423 0.000 1.286 17 Q CA 1.503 56.974 55.803 -0.554 0.000 0.872 17 Q CB -1.676 26.610 28.738 -0.753 0.000 1.193 17 Q HN 1.203 nan 8.270 nan 0.000 0.466 18 G N -0.530 108.084 108.800 -0.310 0.000 2.234 18 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.235 18 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.235 18 G C -0.026 174.813 174.900 -0.101 0.000 0.997 18 G CA 0.364 45.367 45.100 -0.162 0.000 0.623 18 G HN 0.839 nan 8.290 nan 0.000 0.514 19 H N -0.019 118.994 119.070 -0.095 0.000 2.573 19 H HA 0.758 5.314 4.556 -0.000 0.000 0.351 19 H C -0.070 175.218 175.328 -0.066 0.000 1.163 19 H CA -0.771 55.245 56.048 -0.053 0.000 1.205 19 H CB 1.526 31.270 29.762 -0.031 0.000 1.605 19 H HN 0.155 nan 8.280 nan 0.000 0.525 20 K N 0.878 121.352 120.400 0.123 0.000 2.219 20 K HA 0.324 4.643 4.320 -0.000 0.000 0.258 20 K C -0.655 175.936 176.600 -0.014 0.000 1.008 20 K CA -0.544 55.739 56.287 -0.007 0.000 0.928 20 K CB 1.122 33.593 32.500 -0.049 0.000 0.983 20 K HN 0.287 nan 8.250 nan 0.000 0.484 21 V N 2.931 122.735 119.914 -0.185 0.000 2.448 21 V HA 0.242 4.362 4.120 -0.000 0.000 0.295 21 V C -1.208 174.789 176.094 -0.162 0.000 1.025 21 V CA -0.804 61.375 62.300 -0.202 0.000 0.859 21 V CB 0.940 32.566 31.823 -0.328 0.000 0.988 21 V HN 0.568 nan 8.190 nan 0.000 0.431 22 Y N 2.633 122.926 120.300 -0.012 0.000 2.335 22 Y HA 0.628 5.177 4.550 -0.000 0.000 0.339 22 Y C 1.063 176.988 175.900 0.042 0.000 0.987 22 Y CA -0.148 57.989 58.100 0.061 0.000 1.140 22 Y CB 1.686 40.263 38.460 0.196 0.000 1.173 22 Y HN 0.767 nan 8.280 nan 0.000 0.486 23 G N 3.952 112.832 108.800 0.134 0.000 2.588 23 G HA2 0.397 4.357 3.960 -0.000 0.000 0.278 23 G HA3 0.397 4.357 3.960 -0.000 0.000 0.278 23 G C -2.631 172.340 174.900 0.119 0.000 1.307 23 G CA -1.374 43.786 45.100 0.099 0.000 1.016 23 G HN 0.359 nan 8.290 nan 0.000 0.503 24 P HA 0.343 nan 4.420 nan 0.000 0.276 24 P C -0.499 176.851 177.300 0.085 0.000 1.244 24 P CA -0.240 62.904 63.100 0.074 0.000 0.801 24 P CB 1.696 33.435 31.700 0.065 0.000 1.006 25 V N -0.333 119.625 119.914 0.074 0.000 2.823 25 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 25 V C -1.536 174.602 176.094 0.074 0.000 1.072 25 V CA -0.710 61.644 62.300 0.090 0.000 0.937 25 V CB 1.946 33.827 31.823 0.096 0.000 1.013 25 V HN 0.561 nan 8.190 nan 0.000 0.430 26 D N 5.448 125.898 120.400 0.083 0.000 2.337 26 D HA 0.505 5.145 4.640 -0.000 0.000 0.238 26 D C -3.048 173.296 176.300 0.074 0.000 1.331 26 D CA -1.164 52.875 54.000 0.065 0.000 0.967 26 D CB 2.149 42.980 40.800 0.051 0.000 1.382 26 D HN 0.465 nan 8.370 nan 0.000 0.549 27 P HA 0.223 nan 4.420 nan 0.000 0.272 27 P C -1.937 175.395 177.300 0.054 0.000 1.223 27 P CA -1.051 62.097 63.100 0.081 0.000 0.784 27 P CB 0.458 32.203 31.700 0.076 0.000 0.923 28 P HA 0.112 nan 4.420 nan 0.000 0.262 28 P C 0.219 177.580 177.300 0.101 0.000 1.304 28 P CA 0.525 63.671 63.100 0.075 0.000 0.859 28 P CB 0.379 32.105 31.700 0.044 0.000 1.310 29 K N -0.584 119.850 120.400 0.057 0.000 2.262 29 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 29 K C 0.719 177.365 176.600 0.077 0.000 1.049 29 K CA 0.630 56.912 56.287 -0.008 0.000 0.979 29 K CB -0.164 32.309 32.500 -0.045 0.000 0.773 29 K HN -0.044 nan 8.250 nan 0.000 0.474 30 V N 2.165 122.163 119.914 0.141 0.000 2.407 30 V HA 0.268 4.388 4.120 -0.000 0.000 0.291 30 V C 0.083 176.302 176.094 0.208 0.000 1.018 30 V CA -0.483 61.925 62.300 0.180 0.000 0.842 30 V CB 1.573 33.463 31.823 0.112 0.000 0.996 30 V HN 0.161 nan 8.190 nan 0.000 0.426 31 L N 3.722 125.100 121.223 0.258 0.000 2.858 31 L HA 0.487 4.827 4.340 -0.000 0.000 0.251 31 L C 1.314 178.300 176.870 0.193 0.000 1.149 31 L CA 0.497 55.484 54.840 0.245 0.000 0.955 31 L CB 0.276 42.522 42.059 0.311 0.000 1.289 31 L HN 0.949 nan 8.230 nan 0.000 0.542 32 G N 1.602 110.497 108.800 0.157 0.000 2.641 32 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 32 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 32 G C -0.450 174.487 174.900 0.061 0.000 1.315 32 G CA -0.413 44.756 45.100 0.116 0.000 0.907 32 G HN 0.087 nan 8.290 nan 0.000 0.572 33 I N 0.917 121.510 120.570 0.038 0.000 2.377 33 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 33 I C 0.336 176.451 176.117 -0.003 0.000 0.987 33 I CA -0.575 60.671 61.300 -0.090 0.000 1.185 33 I CB 1.626 39.406 38.000 -0.367 0.000 1.341 33 I HN 0.451 nan 8.210 nan 0.000 0.455 34 H N 4.377 123.234 119.070 -0.355 0.000 2.488 34 H HA 0.576 5.132 4.556 -0.000 0.000 0.322 34 H C 0.243 175.488 175.328 -0.138 0.000 1.078 34 H CA -0.280 55.627 56.048 -0.234 0.000 1.260 34 H CB 1.771 31.222 29.762 -0.518 0.000 1.425 34 H HN 0.887 nan 8.280 nan 0.000 0.471 35 G N 1.954 110.806 108.800 0.087 0.000 2.629 35 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 35 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 35 G C 0.173 175.207 174.900 0.224 0.000 1.232 35 G CA -0.123 45.003 45.100 0.042 0.000 0.803 35 G HN 0.561 nan 8.290 nan 0.000 0.638 36 T N 0.704 115.375 114.554 0.194 0.000 3.138 36 T HA 0.231 4.580 4.350 -0.000 0.000 0.245 36 T C 2.569 177.342 174.700 0.122 0.000 0.982 36 T CA 1.129 63.343 62.100 0.190 0.000 1.134 36 T CB 0.007 68.994 68.868 0.198 0.000 1.032 36 T HN 0.440 nan 8.240 nan 0.000 0.442 37 I N 1.409 122.046 120.570 0.111 0.000 2.202 37 I HA -0.003 4.167 4.170 -0.000 0.000 0.242 37 I C 0.227 176.436 176.117 0.153 0.000 1.091 37 I CA 0.964 62.349 61.300 0.141 0.000 1.368 37 I CB 0.159 38.251 38.000 0.154 0.000 1.058 37 I HN 0.010 nan 8.210 nan 0.000 0.410 38 V N 1.345 121.310 119.914 0.086 0.000 2.349 38 V HA 0.505 4.625 4.120 -0.000 0.000 0.284 38 V C 0.225 176.362 176.094 0.073 0.000 1.014 38 V CA -0.699 61.642 62.300 0.069 0.000 0.826 38 V CB 0.897 32.681 31.823 -0.065 0.000 1.009 38 V HN 0.248 nan 8.190 nan 0.000 0.431 39 G N 3.614 112.479 108.800 0.108 0.000 2.322 39 G HA2 0.579 4.539 3.960 -0.000 0.000 0.309 39 G HA3 0.579 4.539 3.960 -0.000 0.000 0.309 39 G C -0.866 174.023 174.900 -0.017 0.000 1.121 39 G CA -0.362 44.738 45.100 0.000 0.000 0.886 39 G HN 0.523 nan 8.290 nan 0.000 0.447 40 V N 3.114 123.022 119.914 -0.011 0.000 2.378 40 V HA 0.225 4.345 4.120 -0.000 0.000 0.288 40 V C -0.687 175.440 176.094 0.055 0.000 1.016 40 V CA -0.945 61.413 62.300 0.098 0.000 0.840 40 V CB 1.724 33.728 31.823 0.303 0.000 0.994 40 V HN 0.735 nan 8.190 nan 0.000 0.431 41 D N 3.899 124.322 120.400 0.038 0.000 2.393 41 D HA 0.218 4.858 4.640 -0.000 0.000 0.232 41 D C 0.691 177.119 176.300 0.213 0.000 1.192 41 D CA -0.261 53.766 54.000 0.044 0.000 0.882 41 D CB 0.767 41.557 40.800 -0.017 0.000 1.038 41 D HN 0.324 nan 8.370 nan 0.000 0.499 42 F N 1.562 121.474 119.950 -0.064 0.000 2.333 42 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 42 F C 1.867 177.533 175.800 -0.224 0.000 1.083 42 F CA 0.630 58.534 58.000 -0.160 0.000 1.395 42 F CB -0.112 38.776 39.000 -0.186 0.000 1.056 42 F HN 0.410 nan 8.300 nan 0.000 0.529 43 D N -0.599 119.884 120.400 0.139 0.000 2.347 43 D HA 0.007 4.647 4.640 -0.000 0.000 0.213 43 D C 2.272 178.683 176.300 0.185 0.000 0.985 43 D CA 0.592 54.726 54.000 0.223 0.000 0.879 43 D CB 0.223 41.164 40.800 0.235 0.000 0.919 43 D HN 0.301 nan 8.370 nan 0.000 0.526 44 L N -0.158 121.126 121.223 0.102 0.000 2.467 44 L HA 0.142 4.482 4.340 -0.000 0.000 0.213 44 L C 1.162 178.057 176.870 0.043 0.000 1.053 44 L CA -0.112 54.772 54.840 0.072 0.000 0.847 44 L CB 0.495 42.583 42.059 0.047 0.000 1.075 44 L HN -0.027 nan 8.230 nan 0.000 0.479 45 C N 2.678 121.989 119.300 0.018 0.000 2.523 45 C HA 0.021 4.480 4.460 -0.000 0.000 0.406 45 C C 1.766 176.738 174.990 -0.030 0.000 1.449 45 C CA -0.306 58.699 59.018 -0.022 0.000 1.588 45 C CB -0.849 26.854 27.740 -0.061 0.000 2.514 45 C HN 0.473 nan 8.230 nan 0.000 0.606 46 I N 4.254 124.817 120.570 -0.011 0.000 3.974 46 I HA 0.427 4.597 4.170 -0.000 0.000 0.334 46 I C 1.012 177.117 176.117 -0.020 0.000 1.437 46 I CA 0.361 61.656 61.300 -0.007 0.000 1.113 46 I CB -0.544 37.457 38.000 0.003 0.000 1.063 46 I HN 0.942 nan 8.210 nan 0.000 0.400 47 A N 1.905 124.726 122.820 0.003 0.000 2.876 47 A HA -0.292 4.028 4.320 -0.000 0.000 0.287 47 A C 0.919 178.567 177.584 0.107 0.000 1.455 47 A CA 1.115 53.188 52.037 0.061 0.000 0.744 47 A CB -2.802 16.113 19.000 -0.141 0.000 1.041 47 A HN 0.765 nan 8.150 nan 0.000 0.500 48 D N -0.505 119.954 120.400 0.097 0.000 2.117 48 D HA 0.264 4.903 4.640 -0.000 0.000 0.198 48 D C 1.848 178.230 176.300 0.137 0.000 0.982 48 D CA 2.679 56.721 54.000 0.072 0.000 0.828 48 D CB -0.155 40.656 40.800 0.018 0.000 0.967 48 D HN 1.921 nan 8.370 nan 0.000 0.464 49 G N -1.137 107.770 108.800 0.178 0.000 2.175 49 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.244 49 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.244 49 G C 1.360 176.237 174.900 -0.039 0.000 0.982 49 G CA 0.732 45.917 45.100 0.143 0.000 0.641 49 G HN 0.334 nan 8.290 nan 0.000 0.527 50 S N -0.191 115.475 115.700 -0.056 0.000 2.383 50 S HA -0.157 4.312 4.470 -0.000 0.000 0.227 50 S C 2.804 177.320 174.600 -0.140 0.000 1.026 50 S CA 2.085 60.242 58.200 -0.073 0.000 0.981 50 S CB -0.619 62.551 63.200 -0.050 0.000 0.818 50 S HN 1.415 nan 8.310 nan 0.000 0.472 51 C N 1.695 120.837 119.300 -0.262 0.000 2.413 51 C HA 0.037 4.497 4.460 -0.000 0.000 0.276 51 C C 2.298 177.095 174.990 -0.322 0.000 1.248 51 C CA 0.103 58.868 59.018 -0.422 0.000 1.742 51 C CB -1.695 25.463 27.740 -0.970 0.000 2.017 51 C HN 0.491 nan 8.230 nan 0.000 0.481 52 I N 1.540 121.898 120.570 -0.354 0.000 2.315 52 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 52 I C 2.721 178.768 176.117 -0.117 0.000 1.117 52 I CA 1.919 63.069 61.300 -0.249 0.000 1.404 52 I CB -0.904 36.799 38.000 -0.495 0.000 1.071 52 I HN 0.396 nan 8.210 nan 0.000 0.419 53 T N 0.504 114.999 114.554 -0.098 0.000 2.951 53 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 53 T C 1.830 176.515 174.700 -0.024 0.000 1.073 53 T CA 1.250 63.324 62.100 -0.043 0.000 1.134 53 T CB 0.048 68.901 68.868 -0.025 0.000 0.884 53 T HN 0.460 nan 8.240 nan 0.000 0.479 54 A N -0.177 122.628 122.820 -0.024 0.000 2.014 54 A HA 0.180 4.500 4.320 -0.000 0.000 0.210 54 A C 1.401 179.001 177.584 0.027 0.000 1.188 54 A CA -0.169 51.868 52.037 -0.000 0.000 0.731 54 A CB -0.512 18.484 19.000 -0.006 0.000 0.858 54 A HN 0.523 nan 8.150 nan 0.000 0.464 55 C N 2.882 122.221 119.300 0.066 0.000 2.651 55 C HA 0.308 4.768 4.460 -0.000 0.000 0.410 55 C C -0.418 174.582 174.990 0.018 0.000 1.372 55 C CA -0.914 58.151 59.018 0.079 0.000 1.707 55 C CB 0.125 27.964 27.740 0.165 0.000 2.501 55 C HN 0.483 nan 8.230 nan 0.000 0.598 56 P HA -0.014 nan 4.420 nan 0.000 0.233 56 P C 0.520 177.798 177.300 -0.036 0.000 1.167 56 P CA 1.237 64.326 63.100 -0.018 0.000 0.770 56 P CB 0.078 31.765 31.700 -0.021 0.000 0.837 57 V N -0.582 119.299 119.914 -0.055 0.000 3.070 57 V HA 0.177 4.297 4.120 -0.000 0.000 0.345 57 V C -0.178 175.865 176.094 -0.086 0.000 1.403 57 V CA -0.474 61.781 62.300 -0.077 0.000 1.155 57 V CB -1.259 30.499 31.823 -0.109 0.000 1.140 57 V HN 0.040 nan 8.190 nan 0.000 0.505 58 N N -0.139 118.522 118.700 -0.064 0.000 2.688 58 N HA -0.160 4.580 4.740 -0.000 0.000 0.258 58 N C 0.856 176.290 175.510 -0.127 0.000 1.016 58 N CA 0.889 53.901 53.050 -0.063 0.000 0.747 58 N CB -1.487 36.969 38.487 -0.051 0.000 0.895 58 N HN 0.334 nan 8.380 nan 0.000 0.543 59 V N -1.271 118.507 119.914 -0.227 0.000 2.379 59 V HA -0.064 4.056 4.120 -0.000 0.000 0.245 59 V C 0.957 176.758 176.094 -0.487 0.000 1.044 59 V CA 1.494 63.522 62.300 -0.454 0.000 1.036 59 V CB -0.245 31.115 31.823 -0.772 0.000 0.664 59 V HN 0.370 nan 8.190 nan 0.000 0.453 60 F N 0.453 120.338 119.950 -0.109 0.000 2.397 60 F HA 0.600 5.126 4.527 -0.000 0.000 0.331 60 F C 0.254 175.952 175.800 -0.170 0.000 1.090 60 F CA -0.763 57.158 58.000 -0.132 0.000 1.065 60 F CB 0.986 39.874 39.000 -0.186 0.000 1.184 60 F HN 0.121 nan 8.300 nan 0.000 0.499 61 Q N 0.903 120.735 119.800 0.054 0.000 2.379 61 Q HA 0.405 4.745 4.340 -0.000 0.000 0.278 61 Q C -1.908 174.136 176.000 0.073 0.000 1.068 61 Q CA -1.048 54.742 55.803 -0.022 0.000 0.816 61 Q CB 1.225 29.994 28.738 0.051 0.000 1.387 61 Q HN 0.667 nan 8.270 nan 0.000 0.413 62 W N 1.828 123.206 121.300 0.130 0.000 2.257 62 W HA 0.220 4.880 4.660 -0.000 0.000 0.337 62 W C -0.473 176.167 176.519 0.201 0.000 1.321 62 W CA -0.020 57.391 57.345 0.110 0.000 1.267 62 W CB 0.391 29.883 29.460 0.052 0.000 1.187 62 W HN 0.584 nan 8.180 nan 0.000 0.565 63 Y N 3.347 123.851 120.300 0.341 0.000 2.386 63 Y HA 0.190 4.740 4.550 -0.000 0.000 0.334 63 Y C -0.505 175.441 175.900 0.077 0.000 1.002 63 Y CA -1.339 56.887 58.100 0.211 0.000 1.068 63 Y CB 0.868 39.494 38.460 0.276 0.000 1.203 63 Y HN 0.258 nan 8.280 nan 0.000 0.443 64 D N 3.038 123.189 120.400 -0.414 0.000 2.350 64 D HA 0.224 4.864 4.640 -0.000 0.000 0.249 64 D C -0.180 175.793 176.300 -0.544 0.000 1.119 64 D CA 0.365 54.131 54.000 -0.390 0.000 0.886 64 D CB 1.409 42.059 40.800 -0.250 0.000 1.195 64 D HN 0.574 nan 8.370 nan 0.000 0.437 65 T N -0.969 113.385 114.554 -0.333 0.000 3.542 65 T HA 0.343 4.692 4.350 -0.000 0.000 0.276 65 T C -2.794 171.842 174.700 -0.107 0.000 1.412 65 T CA -1.823 60.140 62.100 -0.229 0.000 1.664 65 T CB 0.919 69.654 68.868 -0.221 0.000 0.863 65 T HN 0.041 nan 8.240 nan 0.000 0.661 66 P HA 0.312 nan 4.420 nan 0.000 0.264 66 P C 1.179 178.466 177.300 -0.021 0.000 1.193 66 P CA 0.984 64.046 63.100 -0.063 0.000 0.763 66 P CB 0.540 32.201 31.700 -0.065 0.000 0.810 67 G N 1.122 109.912 108.800 -0.016 0.000 2.176 67 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 67 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 67 G C 0.289 175.192 174.900 0.005 0.000 0.979 67 G CA -0.126 44.968 45.100 -0.010 0.000 0.641 67 G HN 0.835 nan 8.290 nan 0.000 0.530 68 H N 2.224 121.266 119.070 -0.046 0.000 2.722 68 H HA 0.265 4.820 4.556 -0.000 0.000 0.328 68 H C -0.735 174.572 175.328 -0.034 0.000 1.067 68 H CA -0.546 55.482 56.048 -0.032 0.000 1.447 68 H CB 1.753 31.489 29.762 -0.043 0.000 1.469 68 H HN 0.126 nan 8.280 nan 0.000 0.544 69 P HA -0.091 nan 4.420 nan 0.000 0.222 69 P C 0.760 177.988 177.300 -0.119 0.000 1.147 69 P CA 1.173 64.103 63.100 -0.284 0.000 0.790 69 P CB 0.263 31.771 31.700 -0.320 0.000 0.780 70 A N -0.529 122.328 122.820 0.063 0.000 2.063 70 A HA 0.290 4.610 4.320 -0.000 0.000 0.211 70 A C 0.938 178.601 177.584 0.132 0.000 1.177 70 A CA 1.045 53.193 52.037 0.185 0.000 0.759 70 A CB -0.134 19.045 19.000 0.298 0.000 0.857 70 A HN 0.405 nan 8.150 nan 0.000 0.468 71 S N -2.156 113.646 115.700 0.169 0.000 2.622 71 S HA 0.292 4.762 4.470 -0.000 0.000 0.275 71 S C -0.610 173.973 174.600 -0.029 0.000 1.112 71 S CA -0.530 57.672 58.200 0.004 0.000 0.837 71 S CB 0.427 63.589 63.200 -0.064 0.000 1.082 71 S HN 0.064 nan 8.310 nan 0.000 0.456 72 E N 0.873 121.014 120.200 -0.098 0.000 2.489 72 E HA 0.153 4.502 4.350 -0.000 0.000 0.193 72 E C 0.087 176.574 176.600 -0.188 0.000 1.057 72 E CA 0.476 56.805 56.400 -0.119 0.000 0.866 72 E CB -0.030 29.596 29.700 -0.123 0.000 0.916 72 E HN 0.697 nan 8.360 nan 0.000 0.500 73 K N -0.835 119.427 120.400 -0.229 0.000 2.579 73 K HA 0.620 4.940 4.320 -0.000 0.000 0.284 73 K C -1.024 175.438 176.600 -0.229 0.000 0.990 73 K CA -0.938 55.198 56.287 -0.251 0.000 0.880 73 K CB 1.904 34.243 32.500 -0.269 0.000 1.488 73 K HN -0.287 nan 8.250 nan 0.000 0.425 74 K N -0.215 120.083 120.400 -0.170 0.000 2.466 74 K HA 0.656 4.976 4.320 -0.000 0.000 0.260 74 K C -1.519 175.158 176.600 0.129 0.000 1.011 74 K CA -0.818 55.323 56.287 -0.243 0.000 0.871 74 K CB 2.361 34.175 32.500 -1.144 0.000 1.404 74 K HN 0.729 nan 8.250 nan 0.000 0.450 75 A N 1.517 124.380 122.820 0.071 0.000 2.376 75 A HA 0.195 4.515 4.320 -0.000 0.000 0.298 75 A C -0.926 176.844 177.584 0.311 0.000 1.271 75 A CA 0.091 52.180 52.037 0.087 0.000 0.926 75 A CB -0.410 18.485 19.000 -0.176 0.000 1.141 75 A HN 0.631 nan 8.150 nan 0.000 0.539 76 D N 3.453 124.073 120.400 0.367 0.000 2.249 76 D HA 0.399 5.038 4.640 -0.000 0.000 0.246 76 D C -2.153 174.291 176.300 0.240 0.000 1.114 76 D CA -1.701 52.560 54.000 0.437 0.000 0.854 76 D CB 1.366 42.452 40.800 0.477 0.000 1.132 76 D HN 0.254 nan 8.370 nan 0.000 0.461 77 P HA 0.100 nan 4.420 nan 0.000 0.226 77 P C 0.787 177.946 177.300 -0.234 0.000 1.783 77 P CA -0.010 62.950 63.100 -0.234 0.000 0.980 77 P CB -0.092 31.436 31.700 -0.286 0.000 1.967 78 I N 1.099 121.641 120.570 -0.048 0.000 2.676 78 I HA -0.086 4.084 4.170 -0.000 0.000 0.259 78 I C 0.592 176.693 176.117 -0.027 0.000 1.194 78 I CA 0.889 62.222 61.300 0.056 0.000 1.473 78 I CB 0.086 38.111 38.000 0.042 0.000 1.096 78 I HN 0.062 nan 8.210 nan 0.000 0.443 79 N N 0.925 119.554 118.700 -0.119 0.000 2.453 79 N HA 0.001 4.741 4.740 -0.000 0.000 0.270 79 N C 1.002 176.399 175.510 -0.187 0.000 1.195 79 N CA -0.103 52.867 53.050 -0.133 0.000 0.902 79 N CB 0.372 38.776 38.487 -0.138 0.000 1.186 79 N HN 0.424 nan 8.380 nan 0.000 0.510 80 E N 0.296 120.389 120.200 -0.178 0.000 2.209 80 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 80 E C 1.407 177.920 176.600 -0.145 0.000 0.993 80 E CA 0.928 57.213 56.400 -0.192 0.000 0.819 80 E CB -0.002 29.620 29.700 -0.129 0.000 0.745 80 E HN 0.318 nan 8.360 nan 0.000 0.477 81 Q N 0.057 119.798 119.800 -0.099 0.000 2.364 81 Q HA 0.014 4.353 4.340 -0.000 0.000 0.207 81 Q C 1.886 177.814 176.000 -0.119 0.000 0.970 81 Q CA 1.159 56.916 55.803 -0.077 0.000 0.888 81 Q CB 0.163 28.874 28.738 -0.045 0.000 0.951 81 Q HN 0.506 nan 8.270 nan 0.000 0.469 82 A N -0.169 122.559 122.820 -0.154 0.000 2.208 82 A HA -0.025 4.295 4.320 -0.000 0.000 0.209 82 A C 1.105 178.535 177.584 -0.257 0.000 1.161 82 A CA -0.159 51.776 52.037 -0.171 0.000 0.782 82 A CB -0.330 18.581 19.000 -0.148 0.000 0.816 82 A HN 0.401 nan 8.150 nan 0.000 0.477 83 C N 1.599 120.692 119.300 -0.345 0.000 2.596 83 C HA 0.271 4.730 4.460 -0.000 0.000 0.414 83 C C 1.659 176.162 174.990 -0.811 0.000 1.396 83 C CA 0.257 58.962 59.018 -0.522 0.000 1.698 83 C CB -0.953 26.460 27.740 -0.545 0.000 2.572 83 C HN 0.622 nan 8.230 nan 0.000 0.604 84 I N 2.960 123.153 120.570 -0.628 0.000 3.976 84 I HA 0.343 4.513 4.170 -0.000 0.000 0.337 84 I C 0.029 175.919 176.117 -0.378 0.000 1.359 84 I CA -0.138 60.856 61.300 -0.509 0.000 1.098 84 I CB -0.698 37.188 38.000 -0.189 0.000 1.027 84 I HN 0.664 nan 8.210 nan 0.000 0.394 85 F N 0.991 120.936 119.950 -0.009 0.000 3.039 85 F HA -0.250 4.277 4.527 -0.000 0.000 0.287 85 F C 1.958 177.762 175.800 0.008 0.000 0.956 85 F CA 0.509 58.510 58.000 0.002 0.000 0.971 85 F CB -2.656 36.344 39.000 -0.000 0.000 0.943 85 F HN 0.563 nan 8.300 nan 0.000 0.766 86 C N -2.444 116.899 119.300 0.071 0.000 2.448 86 C HA 0.167 4.627 4.460 -0.000 0.000 0.280 86 C C 2.193 177.228 174.990 0.075 0.000 1.398 86 C CA 0.703 59.758 59.018 0.062 0.000 1.774 86 C CB -0.055 27.699 27.740 0.023 0.000 1.888 86 C HN 0.815 nan 8.230 nan 0.000 0.519 87 M N -0.521 119.135 119.600 0.095 0.000 2.990 87 M HA -0.222 4.258 4.480 -0.000 0.000 0.206 87 M C 1.233 177.575 176.300 0.070 0.000 0.594 87 M CA 0.851 56.206 55.300 0.092 0.000 0.787 87 M CB -1.964 30.684 32.600 0.079 0.000 2.812 87 M HN 0.585 nan 8.290 nan 0.000 0.300 88 A N -0.380 122.476 122.820 0.059 0.000 1.883 88 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 88 A C 2.318 179.926 177.584 0.040 0.000 1.186 88 A CA 2.664 54.726 52.037 0.043 0.000 0.624 88 A CB -1.421 17.600 19.000 0.035 0.000 0.822 88 A HN 1.226 nan 8.150 nan 0.000 0.444 89 C N -1.781 117.561 119.300 0.069 0.000 2.413 89 C HA -0.062 4.398 4.460 -0.000 0.000 0.276 89 C C 2.349 177.349 174.990 0.017 0.000 1.236 89 C CA 0.810 59.852 59.018 0.040 0.000 1.735 89 C CB -1.740 26.093 27.740 0.155 0.000 2.031 89 C HN 0.323 nan 8.230 nan 0.000 0.474 90 V N 2.861 122.811 119.914 0.059 0.000 2.252 90 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 90 V C 2.325 178.433 176.094 0.022 0.000 1.056 90 V CA 2.914 65.243 62.300 0.048 0.000 1.022 90 V CB -0.939 30.924 31.823 0.066 0.000 0.641 90 V HN 0.626 nan 8.190 nan 0.000 0.445 91 N N -0.445 118.269 118.700 0.022 0.000 2.412 91 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 91 N C 1.187 176.699 175.510 0.003 0.000 1.101 91 N CA 0.894 53.952 53.050 0.014 0.000 0.881 91 N CB 0.361 38.859 38.487 0.018 0.000 0.969 91 N HN 0.570 nan 8.380 nan 0.000 0.459 92 V N -3.390 116.520 119.914 -0.006 0.000 3.565 92 V HA 0.252 4.372 4.120 -0.000 0.000 0.260 92 V C 0.877 176.953 176.094 -0.031 0.000 1.231 92 V CA -0.572 61.717 62.300 -0.017 0.000 1.100 92 V CB -0.619 31.191 31.823 -0.022 0.000 0.807 92 V HN 0.196 nan 8.190 nan 0.000 0.454 93 C N 4.783 124.058 119.300 -0.041 0.000 2.648 93 C HA 0.387 4.847 4.460 -0.000 0.000 0.415 93 C C 0.216 175.192 174.990 -0.025 0.000 1.366 93 C CA -0.491 58.497 59.018 -0.050 0.000 1.756 93 C CB 0.677 28.380 27.740 -0.063 0.000 2.549 93 C HN 0.543 nan 8.230 nan 0.000 0.597 94 P HA -0.032 nan 4.420 nan 0.000 0.229 94 P C 0.922 178.219 177.300 -0.004 0.000 1.160 94 P CA 1.148 64.243 63.100 -0.009 0.000 0.777 94 P CB 0.166 31.862 31.700 -0.007 0.000 0.814 95 V N -0.617 119.294 119.914 -0.006 0.000 3.578 95 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 95 V C 0.878 176.974 176.094 0.004 0.000 1.376 95 V CA 0.404 62.705 62.300 0.002 0.000 1.083 95 V CB -1.068 30.757 31.823 0.003 0.000 0.911 95 V HN 0.212 nan 8.190 nan 0.000 0.433 96 A N 0.617 123.436 122.820 -0.001 0.000 2.687 96 A HA -0.213 4.107 4.320 -0.000 0.000 0.299 96 A C 1.381 178.968 177.584 0.005 0.000 1.497 96 A CA 1.015 53.055 52.037 0.004 0.000 0.751 96 A CB -1.645 17.360 19.000 0.010 0.000 1.048 96 A HN 1.270 nan 8.150 nan 0.000 0.464 97 A N -0.795 122.023 122.820 -0.002 0.000 2.238 97 A HA 0.553 4.873 4.320 -0.000 0.000 0.210 97 A C 0.753 178.340 177.584 0.005 0.000 1.179 97 A CA 0.925 52.964 52.037 0.003 0.000 0.827 97 A CB 0.068 19.073 19.000 0.008 0.000 0.856 97 A HN 0.922 nan 8.150 nan 0.000 0.488 98 I N 0.100 120.677 120.570 0.012 0.000 2.474 98 I HA 0.342 4.512 4.170 -0.000 0.000 0.294 98 I C -1.237 174.917 176.117 0.061 0.000 1.005 98 I CA -0.707 60.623 61.300 0.049 0.000 1.113 98 I CB 1.954 39.996 38.000 0.070 0.000 1.289 98 I HN 0.061 nan 8.210 nan 0.000 0.436 99 D N 6.012 126.459 120.400 0.079 0.000 2.696 99 D HA 0.381 5.021 4.640 -0.000 0.000 0.251 99 D C -1.563 174.822 176.300 0.142 0.000 1.188 99 D CA -0.243 53.821 54.000 0.106 0.000 0.876 99 D CB 2.750 43.623 40.800 0.122 0.000 1.334 99 D HN 0.367 nan 8.370 nan 0.000 0.540 100 V N 2.795 122.796 119.914 0.145 0.000 2.628 100 V HA 0.797 4.917 4.120 -0.000 0.000 0.306 100 V C -1.419 174.761 176.094 0.145 0.000 1.045 100 V CA -0.447 61.964 62.300 0.185 0.000 0.905 100 V CB 1.720 33.686 31.823 0.240 0.000 0.997 100 V HN 0.669 nan 8.190 nan 0.000 0.436 101 K N 5.636 126.104 120.400 0.113 0.000 2.606 101 K HA 0.511 4.831 4.320 -0.000 0.000 0.259 101 K C -3.146 173.301 176.600 -0.255 0.000 1.001 101 K CA -1.287 54.944 56.287 -0.093 0.000 0.881 101 K CB 2.360 34.819 32.500 -0.068 0.000 1.288 101 K HN 0.514 nan 8.250 nan 0.000 0.452 102 P HA -0.006 nan 4.420 nan 0.000 0.258 102 P C -2.198 174.928 177.300 -0.290 0.000 1.172 102 P CA -0.392 62.196 63.100 -0.854 0.000 0.762 102 P CB -0.124 30.928 31.700 -1.080 0.000 0.764 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 103 P CB 0.000 31.703 31.700 0.005 0.000 0.726