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 2zjq_1_R DATA FIRST_RESID 4 DATA SEQUENCE PSAGSHHNDK LHFKKGDTVI VLSGKHKGQT GKVLLALPRD QKVVVEGVNV DATA SEQUENCE ITKNVKPSMT NPQGGQEQRE LALHASKVAL VDPETGKATR VRKQIVDGKK DATA SEQUENCE VRVAVASGKT 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.292 177.300 -0.013 0.000 1.155 4 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 4 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 5 S N 1.142 116.827 115.700 -0.026 0.000 4.125 5 S HA -0.044 4.426 4.470 0.000 0.000 0.538 5 S C 0.778 175.328 174.600 -0.082 0.000 0.948 5 S CA 1.956 60.116 58.200 -0.067 0.000 3.413 5 S CB -1.291 61.883 63.200 -0.044 0.000 2.332 5 S HN 1.869 nan 8.310 nan 0.000 0.495 6 A N -0.743 122.028 122.820 -0.083 0.000 2.435 6 A HA 0.483 4.803 4.320 0.000 0.000 0.686 6 A C 1.424 178.950 177.584 -0.097 0.000 0.138 6 A CA 0.675 52.677 52.037 -0.059 0.000 0.024 6 A CB -1.745 17.232 19.000 -0.039 0.000 3.974 6 A HN 2.772 nan 8.150 nan 0.000 0.548 7 G N 1.578 110.343 108.800 -0.059 0.000 2.360 7 G HA2 -0.136 3.824 3.960 0.000 0.000 0.302 7 G HA3 -0.136 3.824 3.960 0.000 0.000 0.302 7 G C 1.494 176.352 174.900 -0.071 0.000 0.985 7 G CA 2.256 47.304 45.100 -0.086 0.000 0.767 7 G HN 2.635 nan 8.290 nan 0.000 0.513 8 S N -1.687 113.935 115.700 -0.130 0.000 2.483 8 S HA 0.050 4.520 4.470 0.000 0.000 0.221 8 S C 1.768 176.340 174.600 -0.047 0.000 1.030 8 S CA 0.778 58.913 58.200 -0.108 0.000 0.925 8 S CB -0.304 62.797 63.200 -0.165 0.000 0.795 8 S HN 0.549 nan 8.310 nan 0.000 0.511 9 H N 1.387 120.480 119.070 0.038 0.000 2.407 9 H HA -0.152 4.404 4.556 0.000 0.000 0.293 9 H C 1.818 177.250 175.328 0.173 0.000 1.122 9 H CA 2.320 58.420 56.048 0.087 0.000 1.232 9 H CB -0.451 29.365 29.762 0.090 0.000 1.361 9 H HN 0.527 nan 8.280 nan 0.000 0.498 10 H N -0.076 119.048 119.070 0.089 0.000 2.347 10 H HA 0.104 4.660 4.556 -0.000 0.000 0.321 10 H C 0.744 176.074 175.328 0.003 0.000 1.075 10 H CA 1.061 57.132 56.048 0.038 0.000 1.454 10 H CB 0.170 29.937 29.762 0.009 0.000 1.477 10 H HN 0.310 nan 8.280 nan 0.000 0.571 11 N N -0.073 118.701 118.700 0.124 0.000 4.143 11 N HA -0.083 4.657 4.740 0.000 0.000 0.110 11 N C -1.643 173.871 175.510 0.006 0.000 1.071 11 N CA 0.345 53.414 53.050 0.032 0.000 2.216 11 N CB -0.619 37.876 38.487 0.012 0.000 1.546 11 N HN 0.385 nan 8.380 nan 0.000 0.783 12 D N 0.842 121.237 120.400 -0.009 0.000 3.028 12 D HA -0.254 4.386 4.640 0.000 0.000 0.205 12 D C -0.784 175.484 176.300 -0.053 0.000 1.234 12 D CA 1.356 55.333 54.000 -0.037 0.000 0.597 12 D CB -0.364 40.412 40.800 -0.040 0.000 0.994 12 D HN 0.446 nan 8.370 nan 0.000 0.395 13 K N 0.421 120.787 120.400 -0.057 0.000 2.507 13 K HA 0.377 4.697 4.320 0.000 0.000 0.252 13 K C -0.414 176.087 176.600 -0.165 0.000 0.943 13 K CA -0.865 55.370 56.287 -0.087 0.000 0.808 13 K CB 1.601 34.073 32.500 -0.047 0.000 1.142 13 K HN 0.146 nan 8.250 nan 0.000 0.426 14 L N 4.490 125.547 121.223 -0.277 0.000 2.290 14 L HA 0.225 4.565 4.340 0.000 0.000 0.284 14 L C 0.361 176.951 176.870 -0.467 0.000 1.078 14 L CA -0.782 53.712 54.840 -0.576 0.000 0.815 14 L CB 0.283 41.871 42.059 -0.785 0.000 1.162 14 L HN 0.651 nan 8.230 nan 0.000 0.435 15 H N 3.107 122.019 119.070 -0.264 0.000 2.970 15 H HA 0.480 5.036 4.556 -0.000 0.000 0.226 15 H C -0.642 174.783 175.328 0.161 0.000 1.909 15 H CA -1.231 54.811 56.048 -0.009 0.000 1.388 15 H CB -0.763 29.080 29.762 0.136 0.000 1.773 15 H HN 0.401 nan 8.280 nan 0.000 0.559 16 F N -2.361 117.703 119.950 0.190 0.000 3.010 16 F HA 0.346 4.873 4.527 -0.000 0.000 0.333 16 F C -1.928 173.917 175.800 0.074 0.000 1.068 16 F CA -1.557 56.523 58.000 0.134 0.000 0.846 16 F CB 0.622 39.729 39.000 0.179 0.000 2.091 16 F HN 0.043 nan 8.300 nan 0.000 0.423 17 K N 1.078 121.698 120.400 0.366 0.000 2.156 17 K HA 0.417 4.737 4.320 0.000 0.000 0.250 17 K C 0.210 176.990 176.600 0.300 0.000 0.955 17 K CA -1.015 55.400 56.287 0.214 0.000 0.855 17 K CB 1.359 33.935 32.500 0.127 0.000 1.101 17 K HN 0.636 nan 8.250 nan 0.000 0.434 18 K N 1.049 121.555 120.400 0.177 0.000 2.643 18 K HA -0.034 4.286 4.320 0.000 0.000 0.193 18 K C 0.592 177.259 176.600 0.112 0.000 1.027 18 K CA 0.834 57.216 56.287 0.159 0.000 1.033 18 K CB -0.275 32.278 32.500 0.089 0.000 0.827 18 K HN 0.773 nan 8.250 nan 0.000 0.500 19 G N -0.280 108.588 108.800 0.113 0.000 2.797 19 G HA2 0.037 3.997 3.960 0.000 0.000 0.209 19 G HA3 0.037 3.997 3.960 0.000 0.000 0.209 19 G C -0.310 174.628 174.900 0.062 0.000 1.080 19 G CA -0.375 44.767 45.100 0.071 0.000 0.897 19 G HN 0.239 nan 8.290 nan 0.000 0.641 20 D N 0.945 121.397 120.400 0.087 0.000 2.372 20 D HA 0.371 5.011 4.640 0.000 0.000 0.243 20 D C 0.000 176.309 176.300 0.014 0.000 1.297 20 D CA 0.634 54.669 54.000 0.059 0.000 0.958 20 D CB 0.487 41.343 40.800 0.092 0.000 1.114 20 D HN -0.111 nan 8.370 nan 0.000 0.496 21 T N -0.066 114.484 114.554 -0.007 0.000 2.829 21 T HA 0.581 4.931 4.350 0.000 0.000 0.280 21 T C -0.483 174.177 174.700 -0.066 0.000 0.999 21 T CA -0.577 61.503 62.100 -0.033 0.000 0.983 21 T CB 1.257 70.114 68.868 -0.019 0.000 0.968 21 T HN 0.054 nan 8.240 nan 0.000 0.446 22 V N 3.527 123.383 119.914 -0.097 0.000 3.012 22 V HA 0.546 4.666 4.120 0.000 0.000 0.307 22 V C -1.105 174.932 176.094 -0.094 0.000 1.166 22 V CA -1.239 60.986 62.300 -0.124 0.000 0.974 22 V CB 1.963 33.642 31.823 -0.241 0.000 1.040 22 V HN 0.804 nan 8.190 nan 0.000 0.428 23 I N 1.722 122.247 120.570 -0.075 0.000 2.428 23 I HA 0.585 4.755 4.170 0.000 0.000 0.296 23 I C 0.055 176.144 176.117 -0.047 0.000 0.985 23 I CA -1.054 60.218 61.300 -0.047 0.000 1.260 23 I CB 1.074 39.055 38.000 -0.032 0.000 1.389 23 I HN 0.262 nan 8.210 nan 0.000 0.484 24 V N 6.041 125.942 119.914 -0.023 0.000 2.320 24 V HA 0.299 4.419 4.120 0.000 0.000 0.265 24 V C 0.410 176.512 176.094 0.014 0.000 1.048 24 V CA -0.721 61.575 62.300 -0.007 0.000 0.865 24 V CB 0.066 31.897 31.823 0.014 0.000 1.043 24 V HN 0.614 nan 8.190 nan 0.000 0.474 25 L N 3.256 124.485 121.223 0.010 0.000 2.479 25 L HA 0.758 5.098 4.340 0.000 0.000 0.249 25 L C 0.630 177.518 176.870 0.029 0.000 1.178 25 L CA 0.023 54.872 54.840 0.016 0.000 0.811 25 L CB -0.009 42.056 42.059 0.011 0.000 1.187 25 L HN 0.981 nan 8.230 nan 0.000 0.480 26 S N -1.162 114.554 115.700 0.026 0.000 3.556 26 S HA 0.097 4.567 4.470 0.000 0.000 0.765 26 S C 0.555 175.177 174.600 0.038 0.000 1.989 26 S CA 1.037 59.255 58.200 0.030 0.000 1.958 26 S CB -2.150 61.073 63.200 0.038 0.000 0.321 26 S HN 3.003 nan 8.310 nan 0.000 1.019 27 G N 1.458 110.279 108.800 0.034 0.000 2.806 27 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 27 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 27 G C -0.136 174.786 174.900 0.036 0.000 1.387 27 G CA 0.598 45.722 45.100 0.040 0.000 0.884 27 G HN 1.441 nan 8.290 nan 0.000 0.560 28 K N -0.122 120.303 120.400 0.043 0.000 2.132 28 K HA 0.344 4.664 4.320 0.000 0.000 0.240 28 K C 0.980 177.604 176.600 0.040 0.000 1.036 28 K CA 0.107 56.363 56.287 -0.052 0.000 0.888 28 K CB -0.011 32.389 32.500 -0.167 0.000 1.071 28 K HN 0.909 nan 8.250 nan 0.000 0.502 29 H N -0.682 118.379 119.070 -0.015 0.000 2.862 29 H HA -0.129 4.427 4.556 0.000 0.000 0.290 29 H C -0.930 174.388 175.328 -0.017 0.000 1.211 29 H CA 0.835 56.872 56.048 -0.018 0.000 1.140 29 H CB -1.690 28.058 29.762 -0.022 0.000 1.341 29 H HN 0.503 nan 8.280 nan 0.000 0.392 30 K N 0.531 120.958 120.400 0.044 0.000 2.412 30 K HA 0.291 4.611 4.320 0.000 0.000 0.281 30 K C 1.529 178.142 176.600 0.021 0.000 1.027 30 K CA 0.630 56.934 56.287 0.028 0.000 0.989 30 K CB 0.799 33.302 32.500 0.006 0.000 0.935 30 K HN 0.374 nan 8.250 nan 0.000 0.475 31 G N 1.466 110.276 108.800 0.016 0.000 2.257 31 G HA2 -0.375 3.585 3.960 0.000 0.000 0.267 31 G HA3 -0.375 3.585 3.960 0.000 0.000 0.267 31 G C 0.227 175.133 174.900 0.010 0.000 0.984 31 G CA 0.298 45.403 45.100 0.007 0.000 0.626 31 G HN 0.665 nan 8.290 nan 0.000 0.540 32 Q N 0.770 120.587 119.800 0.029 0.000 2.392 32 Q HA 0.510 4.850 4.340 0.000 0.000 0.262 32 Q C 0.400 176.404 176.000 0.007 0.000 1.003 32 Q CA 0.993 56.815 55.803 0.032 0.000 0.888 32 Q CB 0.680 29.468 28.738 0.083 0.000 1.260 32 Q HN 0.393 nan 8.270 nan 0.000 0.435 33 T N 0.665 115.217 114.554 -0.004 0.000 2.831 33 T HA 0.882 5.232 4.350 0.000 0.000 0.287 33 T C -1.008 173.676 174.700 -0.028 0.000 1.070 33 T CA 0.094 62.179 62.100 -0.024 0.000 1.010 33 T CB 1.866 70.720 68.868 -0.023 0.000 1.264 33 T HN 0.836 nan 8.240 nan 0.000 0.532 34 G N 1.290 110.067 108.800 -0.038 0.000 2.376 34 G HA2 0.332 4.292 3.960 0.000 0.000 0.302 34 G HA3 0.332 4.292 3.960 0.000 0.000 0.302 34 G C -1.378 173.498 174.900 -0.040 0.000 1.586 34 G CA -0.717 44.363 45.100 -0.033 0.000 0.907 34 G HN 0.793 nan 8.290 nan 0.000 0.655 35 K N 1.334 121.720 120.400 -0.024 0.000 2.447 35 K HA 0.371 4.691 4.320 0.000 0.000 0.281 35 K C 0.617 177.208 176.600 -0.014 0.000 1.031 35 K CA -0.515 55.763 56.287 -0.015 0.000 1.019 35 K CB 0.575 33.074 32.500 -0.002 0.000 0.918 35 K HN 0.328 nan 8.250 nan 0.000 0.476 36 V N 5.828 125.737 119.914 -0.008 0.000 3.032 36 V HA -0.081 4.039 4.120 0.000 0.000 0.307 36 V C 1.361 177.480 176.094 0.041 0.000 1.097 36 V CA 0.432 62.742 62.300 0.016 0.000 1.191 36 V CB 0.771 32.639 31.823 0.074 0.000 0.964 36 V HN 0.868 nan 8.190 nan 0.000 0.494 37 L N 2.374 123.626 121.223 0.048 0.000 2.688 37 L HA 0.378 4.718 4.340 0.000 0.000 0.216 37 L C 0.057 176.957 176.870 0.050 0.000 1.036 37 L CA 0.108 54.972 54.840 0.040 0.000 0.906 37 L CB 0.282 42.352 42.059 0.018 0.000 1.501 37 L HN 0.335 nan 8.230 nan 0.000 0.489 38 L N 1.154 122.412 121.223 0.059 0.000 2.313 38 L HA 0.590 4.930 4.340 0.000 0.000 0.283 38 L C -0.270 176.653 176.870 0.089 0.000 1.013 38 L CA -0.424 54.450 54.840 0.056 0.000 0.816 38 L CB 1.927 44.009 42.059 0.039 0.000 1.236 38 L HN 0.041 nan 8.230 nan 0.000 0.419 39 A N 6.428 129.285 122.820 0.063 0.000 2.838 39 A HA 0.536 4.856 4.320 0.000 0.000 0.337 39 A C -0.415 177.169 177.584 0.000 0.000 1.383 39 A CA -0.358 51.706 52.037 0.045 0.000 0.985 39 A CB -0.223 18.785 19.000 0.012 0.000 1.157 39 A HN 0.664 nan 8.150 nan 0.000 0.497 40 L N 4.499 125.731 121.223 0.015 0.000 2.321 40 L HA 0.282 4.622 4.340 0.000 0.000 0.272 40 L C -1.344 175.509 176.870 -0.028 0.000 1.050 40 L CA -1.738 53.100 54.840 -0.003 0.000 0.893 40 L CB 1.522 43.592 42.059 0.019 0.000 1.272 40 L HN 0.492 nan 8.230 nan 0.000 0.435 41 P HA -0.171 nan 4.420 nan 0.000 0.213 41 P C 1.234 178.493 177.300 -0.069 0.000 1.170 41 P CA 1.359 64.400 63.100 -0.097 0.000 0.893 41 P CB 0.281 31.920 31.700 -0.101 0.000 0.784 42 R N 0.283 120.753 120.500 -0.051 0.000 2.122 42 R HA -0.156 4.184 4.340 0.000 0.000 0.236 42 R C 2.237 178.508 176.300 -0.050 0.000 1.129 42 R CA 2.186 58.259 56.100 -0.045 0.000 0.925 42 R CB -1.260 29.019 30.300 -0.035 0.000 0.850 42 R HN 0.282 nan 8.270 nan 0.000 0.431 43 D N -0.093 120.286 120.400 -0.035 0.000 2.312 43 D HA -0.080 4.560 4.640 0.000 0.000 0.211 43 D C 0.131 176.406 176.300 -0.040 0.000 0.964 43 D CA 0.589 54.571 54.000 -0.030 0.000 0.877 43 D CB 0.107 40.913 40.800 0.010 0.000 0.924 43 D HN 0.070 nan 8.370 nan 0.000 0.515 44 Q N 0.041 119.825 119.800 -0.027 0.000 2.451 44 Q HA -0.100 4.240 4.340 0.000 0.000 0.284 44 Q C -1.094 175.007 176.000 0.168 0.000 1.326 44 Q CA 0.427 56.229 55.803 -0.002 0.000 0.762 44 Q CB -1.250 27.397 28.738 -0.151 0.000 1.160 44 Q HN 0.136 nan 8.270 nan 0.000 0.419 45 K N 0.062 120.532 120.400 0.116 0.000 2.235 45 K HA 0.694 5.014 4.320 0.000 0.000 0.266 45 K C -0.292 176.381 176.600 0.121 0.000 0.980 45 K CA -0.659 55.699 56.287 0.119 0.000 0.849 45 K CB 1.846 34.390 32.500 0.074 0.000 1.098 45 K HN 0.024 nan 8.250 nan 0.000 0.445 46 V N 2.542 122.523 119.914 0.112 0.000 2.656 46 V HA 0.378 4.498 4.120 0.000 0.000 0.307 46 V C -0.313 175.805 176.094 0.040 0.000 1.051 46 V CA -0.992 61.385 62.300 0.128 0.000 0.893 46 V CB 2.196 34.094 31.823 0.126 0.000 0.999 46 V HN 0.399 nan 8.190 nan 0.000 0.426 47 V N 5.215 125.155 119.914 0.043 0.000 2.276 47 V HA 0.317 4.437 4.120 0.000 0.000 0.268 47 V C -0.263 175.824 176.094 -0.011 0.000 1.032 47 V CA -0.398 61.903 62.300 0.002 0.000 0.810 47 V CB 1.394 33.222 31.823 0.009 0.000 1.060 47 V HN 0.617 nan 8.190 nan 0.000 0.446 48 V N 3.323 123.209 119.914 -0.046 0.000 2.370 48 V HA 0.251 4.371 4.120 0.000 0.000 0.279 48 V C 1.407 177.462 176.094 -0.064 0.000 1.029 48 V CA -0.368 61.895 62.300 -0.061 0.000 0.870 48 V CB 1.459 33.224 31.823 -0.097 0.000 0.984 48 V HN 0.862 nan 8.190 nan 0.000 0.451 49 E N 3.159 123.333 120.200 -0.043 0.000 2.474 49 E HA -0.241 4.109 4.350 0.000 0.000 0.207 49 E C 1.770 178.341 176.600 -0.049 0.000 1.087 49 E CA 1.003 57.380 56.400 -0.038 0.000 0.894 49 E CB 0.067 29.753 29.700 -0.022 0.000 0.827 49 E HN 0.952 nan 8.360 nan 0.000 0.575 50 G N 1.118 109.873 108.800 -0.076 0.000 2.752 50 G HA2 -0.138 3.822 3.960 0.000 0.000 0.209 50 G HA3 -0.138 3.822 3.960 0.000 0.000 0.209 50 G C 0.676 175.480 174.900 -0.160 0.000 1.392 50 G CA -0.088 44.957 45.100 -0.093 0.000 0.873 50 G HN 0.114 nan 8.290 nan 0.000 0.586 51 V N 1.704 121.392 119.914 -0.376 0.000 2.928 51 V HA 0.183 4.303 4.120 0.000 0.000 0.307 51 V C 0.236 176.223 176.094 -0.178 0.000 1.105 51 V CA 0.421 62.419 62.300 -0.504 0.000 1.223 51 V CB 0.907 32.413 31.823 -0.528 0.000 0.930 51 V HN 0.641 nan 8.190 nan 0.000 0.499 52 N N 1.769 120.424 118.700 -0.074 0.000 2.636 52 N HA 0.561 5.301 4.740 0.000 0.000 0.261 52 N C -1.699 173.818 175.510 0.011 0.000 1.195 52 N CA -0.285 52.752 53.050 -0.022 0.000 0.902 52 N CB 2.352 40.837 38.487 -0.004 0.000 1.627 52 N HN 0.323 nan 8.380 nan 0.000 0.491 53 V N 1.862 121.778 119.914 0.003 0.000 3.049 53 V HA 0.565 4.685 4.120 0.000 0.000 0.309 53 V C -0.324 175.773 176.094 0.005 0.000 1.148 53 V CA -0.869 61.437 62.300 0.010 0.000 0.990 53 V CB 2.416 34.243 31.823 0.006 0.000 1.039 53 V HN 0.497 nan 8.190 nan 0.000 0.430 54 I N 2.039 122.613 120.570 0.007 0.000 2.313 54 I HA 0.265 4.435 4.170 0.000 0.000 0.286 54 I C 0.612 176.731 176.117 0.003 0.000 1.091 54 I CA 0.334 61.636 61.300 0.004 0.000 1.216 54 I CB 0.558 38.561 38.000 0.005 0.000 1.434 54 I HN 0.735 nan 8.210 nan 0.000 0.487 55 T N 6.503 121.058 114.554 0.001 0.000 2.904 55 T HA 0.292 4.642 4.350 0.000 0.000 0.290 55 T C 0.300 175.001 174.700 0.001 0.000 1.018 55 T CA -0.506 61.595 62.100 0.001 0.000 1.075 55 T CB 0.493 69.361 68.868 -0.000 0.000 0.986 55 T HN 0.594 nan 8.240 nan 0.000 0.523 56 K N 3.823 124.224 120.400 0.001 0.000 2.334 56 K HA 0.331 4.651 4.320 0.000 0.000 0.265 56 K C -0.260 176.340 176.600 0.001 0.000 1.039 56 K CA -0.943 55.345 56.287 0.001 0.000 0.920 56 K CB 0.659 33.160 32.500 0.002 0.000 1.160 56 K HN 0.338 nan 8.250 nan 0.000 0.451 57 N N 2.781 121.482 118.700 0.001 0.000 2.475 57 N HA 0.013 4.753 4.740 0.000 0.000 0.267 57 N C -0.540 174.971 175.510 0.001 0.000 1.169 57 N CA -0.200 52.851 53.050 0.001 0.000 0.947 57 N CB 1.050 39.537 38.487 0.001 0.000 1.061 57 N HN 0.378 nan 8.380 nan 0.000 0.466 58 V N 5.203 125.118 119.914 0.001 0.000 2.276 58 V HA 0.136 4.256 4.120 0.000 0.000 0.249 58 V C 0.552 176.647 176.094 0.001 0.000 1.160 58 V CA -0.154 62.147 62.300 0.001 0.000 1.042 58 V CB -0.260 31.564 31.823 0.001 0.000 1.224 58 V HN 0.379 nan 8.190 nan 0.000 0.496 59 K N 5.087 125.488 120.400 0.001 0.000 2.526 59 K HA 0.367 4.687 4.320 0.000 0.000 0.214 59 K C -2.260 174.341 176.600 0.001 0.000 1.088 59 K CA -2.081 54.206 56.287 0.001 0.000 1.058 59 K CB 1.325 33.825 32.500 0.001 0.000 1.653 59 K HN 0.316 nan 8.250 nan 0.000 0.521 60 P HA -0.120 nan 4.420 nan 0.000 0.220 60 P C 0.104 177.404 177.300 0.001 0.000 1.253 60 P CA 0.568 63.668 63.100 0.001 0.000 0.739 60 P CB 0.241 31.941 31.700 0.001 0.000 0.708 61 S N -0.047 115.653 115.700 0.001 0.000 3.988 61 S HA 0.071 4.541 4.470 0.000 0.000 0.180 61 S C 0.196 174.797 174.600 0.001 0.000 1.242 61 S CA 0.537 58.738 58.200 0.001 0.000 0.947 61 S CB -1.392 61.809 63.200 0.001 0.000 1.519 61 S HN 0.110 nan 8.310 nan 0.000 0.439 62 M N 1.947 121.548 119.600 0.001 0.000 2.325 62 M HA 0.186 4.666 4.480 0.000 0.000 0.305 62 M C 0.275 176.575 176.300 0.001 0.000 1.047 62 M CA -0.456 54.844 55.300 0.001 0.000 0.981 62 M CB -0.483 32.117 32.600 0.001 0.000 1.307 62 M HN 0.142 nan 8.290 nan 0.000 0.418 63 T N 3.755 118.309 114.554 0.001 0.000 1.744 63 T HA -0.193 4.157 4.350 0.000 0.000 0.678 63 T C 0.542 175.242 174.700 0.001 0.000 0.974 63 T CA 0.619 62.719 62.100 0.001 0.000 3.704 63 T CB -1.256 67.613 68.868 0.001 0.000 1.704 63 T HN 0.718 nan 8.240 nan 0.000 0.313 64 N N 1.003 119.703 118.700 0.001 0.000 2.642 64 N HA -0.155 4.585 4.740 0.000 0.000 0.269 64 N C -1.284 174.226 175.510 0.001 0.000 1.073 64 N CA 0.601 53.651 53.050 0.001 0.000 0.748 64 N CB -0.953 37.535 38.487 0.001 0.000 0.894 64 N HN 0.420 nan 8.380 nan 0.000 0.548 65 P HA -0.313 nan 4.420 nan 0.000 0.218 65 P C 0.844 178.145 177.300 0.001 0.000 1.018 65 P CA 2.342 65.442 63.100 0.001 0.000 1.016 65 P CB -0.059 31.642 31.700 0.001 0.000 0.748 66 Q N -2.276 117.524 119.800 0.001 0.000 2.405 66 Q HA -0.211 4.129 4.340 0.000 0.000 0.265 66 Q C 0.187 176.188 176.000 0.001 0.000 1.096 66 Q CA 0.154 55.957 55.803 0.001 0.000 0.982 66 Q CB -1.784 26.954 28.738 0.001 0.000 1.426 66 Q HN 0.413 nan 8.270 nan 0.000 0.527 67 G N -0.543 108.258 108.800 0.001 0.000 2.334 67 G HA2 0.426 4.386 3.960 0.000 0.000 0.261 67 G HA3 0.426 4.386 3.960 0.000 0.000 0.261 67 G C 0.539 175.440 174.900 0.001 0.000 1.257 67 G CA 0.080 45.181 45.100 0.001 0.000 0.935 67 G HN 0.363 nan 8.290 nan 0.000 0.480 68 G N 1.067 109.868 108.800 0.001 0.000 3.306 68 G HA2 0.473 4.433 3.960 0.000 0.000 0.202 68 G HA3 0.473 4.433 3.960 0.000 0.000 0.202 68 G C -0.191 174.710 174.900 0.001 0.000 1.673 68 G CA -0.370 44.731 45.100 0.001 0.000 0.776 68 G HN 0.559 nan 8.290 nan 0.000 0.740 69 Q N 0.949 120.750 119.800 0.001 0.000 2.695 69 Q HA 0.279 4.619 4.340 0.000 0.000 0.246 69 Q C -1.344 174.657 176.000 0.001 0.000 0.961 69 Q CA -0.213 55.591 55.803 0.002 0.000 0.708 69 Q CB 2.305 31.044 28.738 0.002 0.000 1.282 69 Q HN 0.485 nan 8.270 nan 0.000 0.482 70 E N 2.152 122.353 120.200 0.001 0.000 2.360 70 E HA -0.003 4.347 4.350 0.000 0.000 0.269 70 E C -0.321 176.280 176.600 0.001 0.000 1.022 70 E CA -0.002 56.399 56.400 0.001 0.000 0.887 70 E CB 1.018 30.718 29.700 -0.000 0.000 0.990 70 E HN 0.324 nan 8.360 nan 0.000 0.426 71 Q N 4.150 123.951 119.800 0.001 0.000 2.279 71 Q HA 0.223 4.563 4.340 0.000 0.000 0.256 71 Q C -0.896 175.102 176.000 -0.002 0.000 0.937 71 Q CA 0.182 55.985 55.803 0.001 0.000 0.933 71 Q CB 0.690 29.429 28.738 0.002 0.000 1.189 71 Q HN 0.483 nan 8.270 nan 0.000 0.417 72 R N 1.865 122.362 120.500 -0.005 0.000 2.710 72 R HA 0.311 4.651 4.340 0.000 0.000 0.270 72 R C -1.045 175.245 176.300 -0.016 0.000 1.021 72 R CA -0.846 55.249 56.100 -0.009 0.000 0.889 72 R CB 1.409 31.704 30.300 -0.007 0.000 1.243 72 R HN 0.594 nan 8.270 nan 0.000 0.464 73 E N 1.710 121.897 120.200 -0.022 0.000 2.331 73 E HA 0.164 4.514 4.350 0.000 0.000 0.272 73 E C -0.796 175.779 176.600 -0.041 0.000 1.036 73 E CA -0.594 55.783 56.400 -0.039 0.000 0.864 73 E CB 1.189 30.865 29.700 -0.040 0.000 1.035 73 E HN 0.147 nan 8.360 nan 0.000 0.408 74 L N 1.907 123.093 121.223 -0.061 0.000 2.313 74 L HA 0.441 4.781 4.340 0.000 0.000 0.283 74 L C -0.220 176.602 176.870 -0.081 0.000 1.013 74 L CA -0.523 54.282 54.840 -0.059 0.000 0.816 74 L CB 1.232 43.259 42.059 -0.053 0.000 1.236 74 L HN 0.605 nan 8.230 nan 0.000 0.419 75 A N 5.533 128.315 122.820 -0.063 0.000 2.475 75 A HA 0.520 4.840 4.320 0.000 0.000 0.239 75 A C -0.390 177.120 177.584 -0.124 0.000 1.087 75 A CA 0.197 52.195 52.037 -0.064 0.000 0.779 75 A CB 0.039 19.024 19.000 -0.024 0.000 1.036 75 A HN 0.791 nan 8.150 nan 0.000 0.506 76 L N -0.691 120.461 121.223 -0.117 0.000 2.301 76 L HA 0.485 4.825 4.340 0.000 0.000 0.249 76 L C 0.243 177.051 176.870 -0.102 0.000 1.069 76 L CA -1.175 53.541 54.840 -0.207 0.000 0.865 76 L CB 1.401 43.385 42.059 -0.124 0.000 1.467 76 L HN 0.834 nan 8.230 nan 0.000 0.419 77 H N 0.031 119.113 119.070 0.021 0.000 3.542 77 H HA 0.359 4.915 4.556 -0.000 0.000 0.159 77 H C 0.435 175.806 175.328 0.072 0.000 1.583 77 H CA -0.103 55.955 56.048 0.016 0.000 1.628 77 H CB 0.150 29.896 29.762 -0.027 0.000 0.792 77 H HN 0.591 nan 8.280 nan 0.000 0.810 78 A N 0.711 123.677 122.820 0.243 0.000 2.268 78 A HA 0.014 4.334 4.320 0.000 0.000 0.221 78 A C 1.480 179.220 177.584 0.259 0.000 1.287 78 A CA 0.634 52.849 52.037 0.297 0.000 0.902 78 A CB -0.908 18.317 19.000 0.375 0.000 0.877 78 A HN 0.514 nan 8.150 nan 0.000 0.487 79 S N -0.194 115.616 115.700 0.184 0.000 2.561 79 S HA 0.036 4.506 4.470 0.000 0.000 0.225 79 S C 0.609 175.260 174.600 0.085 0.000 0.977 79 S CA 0.502 58.773 58.200 0.118 0.000 0.926 79 S CB -0.338 62.905 63.200 0.073 0.000 0.769 79 S HN 0.685 nan 8.310 nan 0.000 0.533 80 K N 0.743 121.197 120.400 0.091 0.000 2.376 80 K HA 0.623 4.943 4.320 0.000 0.000 0.257 80 K C -1.142 175.478 176.600 0.032 0.000 0.939 80 K CA -0.852 55.447 56.287 0.020 0.000 0.809 80 K CB 1.732 34.197 32.500 -0.059 0.000 1.121 80 K HN -0.105 nan 8.250 nan 0.000 0.425 81 V N 3.637 123.541 119.914 -0.017 0.000 2.397 81 V HA 0.258 4.378 4.120 0.000 0.000 0.262 81 V C 0.554 176.569 176.094 -0.130 0.000 1.047 81 V CA -0.181 62.074 62.300 -0.076 0.000 1.003 81 V CB -0.193 31.594 31.823 -0.060 0.000 1.037 81 V HN 0.985 nan 8.190 nan 0.000 0.480 82 A N 6.533 129.240 122.820 -0.188 0.000 2.613 82 A HA 0.297 4.617 4.320 0.000 0.000 0.230 82 A C 0.468 178.003 177.584 -0.081 0.000 1.051 82 A CA -0.209 51.746 52.037 -0.136 0.000 0.754 82 A CB -0.433 18.656 19.000 0.149 0.000 0.979 82 A HN 1.521 nan 8.150 nan 0.000 0.510 83 L N -0.690 120.498 121.223 -0.059 0.000 3.625 83 L HA -0.013 4.327 4.340 0.000 0.000 0.504 83 L C -0.146 176.706 176.870 -0.030 0.000 1.067 83 L CA 0.626 55.451 54.840 -0.025 0.000 0.858 83 L CB -1.699 40.374 42.059 0.023 0.000 0.226 83 L HN 0.926 nan 8.230 nan 0.000 0.906 84 V N 0.673 120.574 119.914 -0.021 0.000 3.167 84 V HA 0.527 4.647 4.120 0.000 0.000 0.293 84 V C -0.094 175.994 176.094 -0.010 0.000 1.379 84 V CA 0.244 62.533 62.300 -0.018 0.000 1.019 84 V CB 2.025 33.833 31.823 -0.024 0.000 1.115 84 V HN 1.221 nan 8.190 nan 0.000 0.442 85 D N 0.440 120.835 120.400 -0.008 0.000 2.331 85 D HA 0.181 4.821 4.640 0.000 0.000 0.300 85 D C -1.729 174.568 176.300 -0.005 0.000 1.090 85 D CA 0.311 54.308 54.000 -0.005 0.000 0.905 85 D CB -0.063 40.736 40.800 -0.002 0.000 1.600 85 D HN 0.463 nan 8.370 nan 0.000 0.511 86 P HA 0.169 nan 4.420 nan 0.000 0.249 86 P C -0.633 176.663 177.300 -0.007 0.000 1.241 86 P CA 0.605 63.702 63.100 -0.006 0.000 0.781 86 P CB 0.064 31.761 31.700 -0.006 0.000 1.088 87 E N -2.719 117.476 120.200 -0.008 0.000 3.927 87 E HA -0.130 4.220 4.350 0.000 0.000 0.330 87 E C -0.183 176.411 176.600 -0.010 0.000 0.751 87 E CA 0.987 57.381 56.400 -0.009 0.000 1.254 87 E CB -2.310 27.386 29.700 -0.007 0.000 1.643 87 E HN 0.426 nan 8.360 nan 0.000 0.430 88 T N -2.253 112.294 114.554 -0.012 0.000 2.906 88 T HA 0.612 4.962 4.350 0.000 0.000 0.295 88 T C 0.641 175.331 174.700 -0.017 0.000 1.061 88 T CA -0.491 61.602 62.100 -0.013 0.000 1.000 88 T CB 1.987 70.850 68.868 -0.010 0.000 1.103 88 T HN 0.278 nan 8.240 nan 0.000 0.486 89 G N 1.465 110.254 108.800 -0.019 0.000 2.257 89 G HA2 0.362 4.322 3.960 0.000 0.000 0.235 89 G HA3 0.362 4.322 3.960 0.000 0.000 0.235 89 G C -0.363 174.522 174.900 -0.024 0.000 1.225 89 G CA -0.281 44.803 45.100 -0.026 0.000 0.878 89 G HN 1.066 nan 8.290 nan 0.000 0.505 90 K N 1.531 121.913 120.400 -0.030 0.000 2.565 90 K HA 0.690 5.010 4.320 0.000 0.000 0.251 90 K C 0.254 176.836 176.600 -0.030 0.000 0.956 90 K CA -0.520 55.753 56.287 -0.024 0.000 0.809 90 K CB 1.522 34.011 32.500 -0.017 0.000 1.267 90 K HN 0.567 nan 8.250 nan 0.000 0.438 91 A N 2.490 125.294 122.820 -0.026 0.000 2.464 91 A HA 0.408 4.728 4.320 0.000 0.000 0.274 91 A C 0.250 177.822 177.584 -0.020 0.000 1.633 91 A CA 1.060 53.080 52.037 -0.029 0.000 1.015 91 A CB -0.516 18.473 19.000 -0.019 0.000 1.454 91 A HN 1.102 nan 8.150 nan 0.000 0.665 92 T N -4.356 110.191 114.554 -0.011 0.000 2.977 92 T HA 0.605 4.955 4.350 0.000 0.000 0.345 92 T C -0.274 174.427 174.700 0.001 0.000 1.562 92 T CA -0.047 62.052 62.100 -0.002 0.000 1.090 92 T CB 1.447 70.319 68.868 0.006 0.000 1.383 92 T HN 1.397 nan 8.240 nan 0.000 0.484 93 R N -0.056 120.446 120.500 0.004 0.000 3.464 93 R HA 0.141 4.481 4.340 0.000 0.000 0.053 93 R C -0.491 175.812 176.300 0.005 0.000 0.786 93 R CA 0.049 56.152 56.100 0.004 0.000 2.479 93 R CB -0.202 30.099 30.300 0.001 0.000 1.406 93 R HN 0.415 nan 8.270 nan 0.000 0.473 94 V N 4.820 124.737 119.914 0.004 0.000 1.909 94 V HA 0.149 4.269 4.120 0.000 0.000 0.253 94 V C 0.192 176.289 176.094 0.005 0.000 1.734 94 V CA 0.119 62.421 62.300 0.004 0.000 1.661 94 V CB -1.338 30.487 31.823 0.003 0.000 1.552 94 V HN 0.188 nan 8.190 nan 0.000 0.506 95 R N 2.351 122.855 120.500 0.006 0.000 2.896 95 R HA 0.489 4.829 4.340 0.000 0.000 0.283 95 R C 0.922 177.225 176.300 0.006 0.000 1.201 95 R CA 0.001 56.105 56.100 0.007 0.000 1.178 95 R CB 0.287 30.592 30.300 0.008 0.000 1.152 95 R HN 0.689 nan 8.270 nan 0.000 0.590 96 K N -2.278 118.126 120.400 0.006 0.000 2.172 96 K HA 0.076 4.396 4.320 0.000 0.000 0.313 96 K C -1.209 175.394 176.600 0.005 0.000 1.663 96 K CA -0.600 55.690 56.287 0.005 0.000 0.861 96 K CB 0.469 32.972 32.500 0.005 0.000 3.033 96 K HN 0.659 nan 8.250 nan 0.000 0.930 97 Q N 0.148 119.952 119.800 0.005 0.000 2.943 97 Q HA 0.556 4.896 4.340 0.000 0.000 0.305 97 Q C -1.118 174.885 176.000 0.005 0.000 0.873 97 Q CA -1.039 54.767 55.803 0.005 0.000 0.773 97 Q CB 0.912 29.652 28.738 0.004 0.000 1.501 97 Q HN 0.445 nan 8.270 nan 0.000 0.442 98 I N -0.369 120.204 120.570 0.005 0.000 4.235 98 I HA 0.396 4.566 4.170 0.000 0.000 0.228 98 I C 1.070 177.190 176.117 0.004 0.000 1.088 98 I CA -0.848 60.455 61.300 0.005 0.000 1.466 98 I CB 1.181 39.184 38.000 0.006 0.000 1.351 98 I HN 0.623 nan 8.210 nan 0.000 0.433 99 V N -2.080 117.837 119.914 0.004 0.000 3.620 99 V HA 0.155 4.275 4.120 0.000 0.000 0.286 99 V C 0.264 176.361 176.094 0.004 0.000 1.288 99 V CA 0.632 62.934 62.300 0.004 0.000 1.178 99 V CB -0.751 31.075 31.823 0.004 0.000 0.986 99 V HN 0.758 nan 8.190 nan 0.000 0.431 100 D N 0.842 121.244 120.400 0.004 0.000 2.749 100 D HA 0.273 4.913 4.640 0.000 0.000 0.338 100 D C 1.482 177.785 176.300 0.004 0.000 1.236 100 D CA 0.405 54.407 54.000 0.005 0.000 0.845 100 D CB 0.915 41.718 40.800 0.005 0.000 1.080 100 D HN 0.333 nan 8.370 nan 0.000 0.497 101 G N 1.295 110.097 108.800 0.004 0.000 2.527 101 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 101 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 101 G C 1.312 176.214 174.900 0.003 0.000 1.117 101 G CA 0.260 45.362 45.100 0.003 0.000 0.759 101 G HN 0.349 nan 8.290 nan 0.000 0.556 102 K N -0.319 120.083 120.400 0.003 0.000 2.611 102 K HA 0.129 4.449 4.320 0.000 0.000 0.193 102 K C 0.662 177.264 176.600 0.004 0.000 1.026 102 K CA 0.274 56.563 56.287 0.003 0.000 1.063 102 K CB -0.114 32.387 32.500 0.003 0.000 0.839 102 K HN 0.257 nan 8.250 nan 0.000 0.505 103 K N -0.813 119.590 120.400 0.004 0.000 2.617 103 K HA 0.238 4.558 4.320 0.000 0.000 0.293 103 K C -1.785 174.819 176.600 0.006 0.000 1.034 103 K CA -0.921 55.369 56.287 0.006 0.000 0.884 103 K CB 1.758 34.262 32.500 0.007 0.000 1.541 103 K HN -0.071 nan 8.250 nan 0.000 0.409 104 V N -1.154 118.765 119.914 0.008 0.000 2.962 104 V HA 0.696 4.816 4.120 0.000 0.000 0.313 104 V C -0.443 175.658 176.094 0.012 0.000 1.099 104 V CA -0.922 61.383 62.300 0.009 0.000 0.971 104 V CB 1.840 33.668 31.823 0.008 0.000 1.028 104 V HN 0.808 nan 8.190 nan 0.000 0.430 105 R N 1.399 121.906 120.500 0.012 0.000 2.942 105 R HA 0.935 5.275 4.340 0.000 0.000 0.212 105 R C -0.731 175.580 176.300 0.017 0.000 1.562 105 R CA 0.006 56.116 56.100 0.016 0.000 0.941 105 R CB 1.551 31.859 30.300 0.014 0.000 2.365 105 R HN 1.018 nan 8.270 nan 0.000 0.524 106 V N -4.152 115.773 119.914 0.018 0.000 3.253 106 V HA 0.922 5.042 4.120 0.000 0.000 0.300 106 V C -1.514 174.589 176.094 0.014 0.000 1.398 106 V CA -0.867 61.443 62.300 0.018 0.000 1.067 106 V CB 1.523 33.362 31.823 0.026 0.000 1.102 106 V HN 1.005 nan 8.190 nan 0.000 0.455 107 A N -0.039 122.787 122.820 0.011 0.000 2.550 107 A HA 0.804 5.124 4.320 0.000 0.000 0.295 107 A C -0.975 176.611 177.584 0.003 0.000 1.001 107 A CA 0.160 52.202 52.037 0.007 0.000 0.660 107 A CB 0.697 19.701 19.000 0.006 0.000 1.308 107 A HN 1.739 nan 8.150 nan 0.000 0.426 108 V N 0.435 120.349 119.914 0.001 0.000 6.636 108 V HA 0.623 4.743 4.120 0.000 0.000 0.271 108 V C 2.462 178.555 176.094 -0.002 0.000 1.655 108 V CA 0.563 62.862 62.300 -0.002 0.000 0.583 108 V CB -0.051 31.769 31.823 -0.005 0.000 1.526 108 V HN 1.750 nan 8.190 nan 0.000 0.370 109 A N -0.162 122.656 122.820 -0.003 0.000 1.883 109 A HA -0.169 4.151 4.320 0.000 0.000 0.217 109 A C 2.150 179.733 177.584 -0.001 0.000 1.186 109 A CA 2.667 54.703 52.037 -0.002 0.000 0.624 109 A CB -0.746 18.253 19.000 -0.003 0.000 0.822 109 A HN 0.608 nan 8.150 nan 0.000 0.444 110 S N -1.552 114.147 115.700 -0.001 0.000 2.118 110 S HA 0.440 4.910 4.470 0.000 0.000 0.175 110 S C 0.739 175.340 174.600 0.001 0.000 1.365 110 S CA 0.743 58.943 58.200 0.000 0.000 1.837 110 S CB 0.072 63.272 63.200 0.000 0.000 0.537 110 S HN 1.543 nan 8.310 nan 0.000 0.374 111 G N 0.958 109.759 108.800 0.002 0.000 3.714 111 G HA2 0.487 4.447 3.960 0.000 0.000 0.259 111 G HA3 0.487 4.447 3.960 0.000 0.000 0.259 111 G C -1.199 173.704 174.900 0.005 0.000 3.894 111 G CA -0.558 44.544 45.100 0.004 0.000 0.498 111 G HN 0.538 nan 8.290 nan 0.000 0.258 112 K N -0.095 120.309 120.400 0.006 0.000 2.128 112 K HA 0.947 5.267 4.320 0.000 0.000 0.254 112 K C 0.120 176.727 176.600 0.011 0.000 0.872 112 K CA -0.051 56.240 56.287 0.008 0.000 0.733 112 K CB 1.098 33.602 32.500 0.006 0.000 1.521 112 K HN 0.977 nan 8.250 nan 0.000 0.406 113 T N 0.000 114.562 114.554 0.013 0.000 3.816 113 T HA 0.000 4.350 4.350 0.000 0.000 0.228 113 T CA 0.000 62.111 62.100 0.019 0.000 1.349 113 T CB 0.000 68.883 68.868 0.025 0.000 0.612 113 T HN 0.000 nan 8.240 nan 0.000 0.658