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 3byt_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QEQFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.033 19.000 0.056 0.000 0.831 3 A N 1.388 124.232 122.820 0.039 0.000 1.941 3 A HA 0.014 4.336 4.320 0.004 0.000 0.220 3 A C 1.117 178.710 177.584 0.016 0.000 1.407 3 A CA 2.337 54.375 52.037 0.002 0.000 0.766 3 A CB -0.954 18.058 19.000 0.020 0.000 0.838 3 A HN 1.571 nan 8.150 nan 0.000 0.482 4 V N 0.779 120.735 119.914 0.071 0.000 2.385 4 V HA 0.411 4.534 4.120 0.004 0.000 0.269 4 V C -0.133 176.011 176.094 0.084 0.000 1.043 4 V CA 0.029 62.373 62.300 0.074 0.000 0.906 4 V CB 0.686 32.570 31.823 0.101 0.000 0.995 4 V HN 0.485 nan 8.190 nan 0.000 0.467 5 T N 6.210 120.805 114.554 0.068 0.000 2.807 5 T HA 0.498 4.851 4.350 0.004 0.000 0.279 5 T C -0.463 174.292 174.700 0.091 0.000 0.993 5 T CA -0.527 61.620 62.100 0.079 0.000 0.970 5 T CB 1.309 70.216 68.868 0.065 0.000 0.950 5 T HN 0.711 nan 8.240 nan 0.000 0.441 6 Q N 1.468 121.333 119.800 0.109 0.000 2.348 6 Q HA 0.800 5.143 4.340 0.004 0.000 0.271 6 Q C -0.950 175.127 176.000 0.129 0.000 1.067 6 Q CA -1.121 54.773 55.803 0.152 0.000 0.839 6 Q CB 2.153 30.999 28.738 0.181 0.000 1.354 6 Q HN 0.726 nan 8.270 nan 0.000 0.447 7 S N 0.110 115.896 115.700 0.142 0.000 2.562 7 S HA 0.531 5.004 4.470 0.004 0.000 0.274 7 S C -2.817 171.829 174.600 0.076 0.000 1.160 7 S CA -1.232 57.023 58.200 0.091 0.000 0.933 7 S CB 1.618 64.860 63.200 0.069 0.000 1.100 7 S HN 0.372 nan 8.310 nan 0.000 0.468 8 P HA 0.361 nan 4.420 nan 0.000 0.282 8 P C 0.159 177.490 177.300 0.051 0.000 1.286 8 P CA -0.441 62.681 63.100 0.037 0.000 0.777 8 P CB 0.734 32.443 31.700 0.015 0.000 1.184 9 R N -0.983 119.543 120.500 0.043 0.000 2.156 9 R HA 0.214 4.556 4.340 0.004 0.000 0.207 9 R C 0.488 176.810 176.300 0.038 0.000 1.040 9 R CA 0.739 56.866 56.100 0.045 0.000 1.013 9 R CB -0.616 29.709 30.300 0.042 0.000 0.931 9 R HN 0.507 nan 8.270 nan 0.000 0.465 10 N N 0.826 119.545 118.700 0.032 0.000 2.478 10 N HA 0.171 4.914 4.740 0.004 0.000 0.291 10 N C -1.656 173.868 175.510 0.023 0.000 1.090 10 N CA -0.330 52.738 53.050 0.030 0.000 0.911 10 N CB 2.431 40.934 38.487 0.027 0.000 1.546 10 N HN -0.173 nan 8.380 nan 0.000 0.500 11 K N 1.285 121.699 120.400 0.023 0.000 2.426 11 K HA 0.638 4.960 4.320 0.004 0.000 0.251 11 K C -1.552 175.056 176.600 0.013 0.000 0.941 11 K CA -0.545 55.748 56.287 0.009 0.000 0.808 11 K CB 1.707 34.200 32.500 -0.012 0.000 1.265 11 K HN 0.140 nan 8.250 nan 0.000 0.432 12 V N 2.190 122.107 119.914 0.006 0.000 2.555 12 V HA 0.933 5.055 4.120 0.004 0.000 0.302 12 V C -0.794 175.297 176.094 -0.004 0.000 1.038 12 V CA -0.621 61.683 62.300 0.007 0.000 0.887 12 V CB 1.362 33.189 31.823 0.007 0.000 0.991 12 V HN 0.920 nan 8.190 nan 0.000 0.434 13 A N 3.429 126.247 122.820 -0.003 0.000 2.594 13 A HA 0.893 5.216 4.320 0.004 0.000 0.295 13 A C -0.883 176.696 177.584 -0.010 0.000 1.071 13 A CA -0.554 51.474 52.037 -0.013 0.000 0.685 13 A CB 2.042 21.028 19.000 -0.024 0.000 1.285 13 A HN 1.407 nan 8.150 nan 0.000 0.405 14 V N -0.598 119.307 119.914 -0.015 0.000 2.612 14 V HA 0.714 4.836 4.120 0.004 0.000 0.301 14 V C 0.382 176.464 176.094 -0.020 0.000 1.046 14 V CA -0.532 61.760 62.300 -0.014 0.000 0.946 14 V CB 0.917 32.732 31.823 -0.013 0.000 1.003 14 V HN 0.917 nan 8.190 nan 0.000 0.459 15 T N 3.719 118.262 114.554 -0.017 0.000 2.819 15 T HA 0.373 4.726 4.350 0.004 0.000 0.282 15 T C 1.361 176.043 174.700 -0.029 0.000 1.013 15 T CA 1.458 63.545 62.100 -0.023 0.000 1.159 15 T CB -0.036 68.822 68.868 -0.017 0.000 1.007 15 T HN 2.042 nan 8.240 nan 0.000 0.514 16 G N 2.701 111.477 108.800 -0.040 0.000 2.232 16 G HA2 -0.216 3.746 3.960 0.004 0.000 0.226 16 G HA3 -0.216 3.746 3.960 0.004 0.000 0.226 16 G C 0.023 174.894 174.900 -0.048 0.000 0.996 16 G CA 0.134 45.208 45.100 -0.043 0.000 0.626 16 G HN 0.907 nan 8.290 nan 0.000 0.509 17 E N 1.173 121.344 120.200 -0.049 0.000 2.383 17 E HA 0.444 4.797 4.350 0.004 0.000 0.264 17 E C 0.267 176.825 176.600 -0.070 0.000 1.050 17 E CA -0.443 55.926 56.400 -0.052 0.000 0.896 17 E CB 0.433 30.106 29.700 -0.044 0.000 0.982 17 E HN 0.310 nan 8.360 nan 0.000 0.424 18 K N 3.856 124.213 120.400 -0.071 0.000 2.240 18 K HA 0.272 4.594 4.320 0.004 0.000 0.271 18 K C -1.574 174.971 176.600 -0.093 0.000 1.018 18 K CA -0.645 55.589 56.287 -0.088 0.000 0.874 18 K CB 1.101 33.552 32.500 -0.081 0.000 1.098 18 K HN 0.346 nan 8.250 nan 0.000 0.458 19 V N 3.410 123.253 119.914 -0.118 0.000 2.495 19 V HA 0.334 4.457 4.120 0.004 0.000 0.298 19 V C -0.418 175.570 176.094 -0.177 0.000 1.031 19 V CA -0.783 61.437 62.300 -0.133 0.000 0.871 19 V CB 1.825 33.565 31.823 -0.137 0.000 0.988 19 V HN 0.836 nan 8.190 nan 0.000 0.432 20 T N 6.210 120.661 114.554 -0.171 0.000 2.786 20 T HA 0.650 5.002 4.350 0.004 0.000 0.283 20 T C -0.478 174.088 174.700 -0.223 0.000 0.992 20 T CA -0.350 61.627 62.100 -0.205 0.000 0.954 20 T CB 0.874 69.656 68.868 -0.144 0.000 0.934 20 T HN 0.380 nan 8.240 nan 0.000 0.440 21 L N 2.481 123.491 121.223 -0.356 0.000 2.313 21 L HA 0.543 4.886 4.340 0.004 0.000 0.283 21 L C 0.500 177.257 176.870 -0.187 0.000 1.013 21 L CA -0.793 53.850 54.840 -0.328 0.000 0.816 21 L CB 1.629 43.309 42.059 -0.630 0.000 1.236 21 L HN 0.562 nan 8.230 nan 0.000 0.419 22 S N 1.025 116.774 115.700 0.081 0.000 2.669 22 S HA 0.518 4.990 4.470 0.004 0.000 0.270 22 S C -0.578 174.308 174.600 0.476 0.000 1.225 22 S CA -0.464 57.876 58.200 0.232 0.000 0.991 22 S CB 1.651 64.931 63.200 0.132 0.000 0.987 22 S HN 0.749 nan 8.310 nan 0.000 0.552 23 c N 2.285 121.092 118.600 0.345 0.000 2.928 23 c HA 0.465 5.038 4.570 0.004 0.000 0.396 23 c C -1.946 172.239 174.090 0.158 0.000 1.052 23 c CA -0.527 55.937 56.329 0.224 0.000 1.251 23 c CB -0.086 42.495 42.510 0.118 0.000 1.684 23 c HN 0.897 nan 8.230 nan 0.000 0.501 24 Q N 3.567 123.429 119.800 0.102 0.000 2.282 24 Q HA 0.653 4.996 4.340 0.004 0.000 0.260 24 Q C -0.582 175.441 176.000 0.038 0.000 0.964 24 Q CA -0.065 55.779 55.803 0.069 0.000 0.880 24 Q CB 1.615 30.388 28.738 0.058 0.000 1.286 24 Q HN 0.819 nan 8.270 nan 0.000 0.445 25 Q N -0.393 119.414 119.800 0.012 0.000 2.365 25 Q HA 0.783 5.126 4.340 0.004 0.000 0.269 25 Q C -0.652 175.308 176.000 -0.067 0.000 1.061 25 Q CA -0.946 54.840 55.803 -0.028 0.000 0.816 25 Q CB 1.805 30.515 28.738 -0.045 0.000 1.325 25 Q HN 0.646 nan 8.270 nan 0.000 0.446 26 T N -0.653 113.839 114.554 -0.103 0.000 2.910 26 T HA 0.511 4.863 4.350 0.004 0.000 0.279 26 T C 0.326 174.883 174.700 -0.238 0.000 0.989 26 T CA 0.342 62.369 62.100 -0.122 0.000 0.968 26 T CB 0.971 69.790 68.868 -0.083 0.000 1.135 26 T HN 1.072 nan 8.240 nan 0.000 0.562 27 N N 0.116 118.666 118.700 -0.251 0.000 2.077 27 N HA -0.239 4.504 4.740 0.004 0.000 0.205 27 N C -0.423 174.807 175.510 -0.466 0.000 1.390 27 N CA 0.863 53.651 53.050 -0.437 0.000 3.469 27 N CB -1.460 36.541 38.487 -0.810 0.000 0.768 27 N HN 0.939 nan 8.380 nan 0.000 0.384 28 N N 0.562 119.024 118.700 -0.395 0.000 2.681 28 N HA -0.146 4.596 4.740 0.004 0.000 0.265 28 N C -1.457 173.941 175.510 -0.187 0.000 1.157 28 N CA 0.500 53.414 53.050 -0.226 0.000 0.674 28 N CB -1.023 37.383 38.487 -0.134 0.000 0.887 28 N HN 0.477 nan 8.380 nan 0.000 0.557 29 H N 0.044 119.064 119.070 -0.083 0.000 2.479 29 H HA 0.225 4.783 4.556 0.004 0.000 0.335 29 H C 1.192 176.483 175.328 -0.061 0.000 1.142 29 H CA -0.779 55.226 56.048 -0.071 0.000 1.234 29 H CB 1.107 30.820 29.762 -0.081 0.000 1.503 29 H HN 0.304 nan 8.280 nan 0.000 0.510 30 N N 1.281 120.037 118.700 0.093 0.000 2.025 30 N HA -0.157 4.585 4.740 0.004 0.000 0.194 30 N C -0.222 175.277 175.510 -0.018 0.000 1.044 30 N CA 0.749 53.816 53.050 0.028 0.000 0.851 30 N CB 0.067 38.569 38.487 0.026 0.000 1.036 30 N HN 0.530 nan 8.380 nan 0.000 0.422 31 N N 1.263 119.957 118.700 -0.009 0.000 2.514 31 N HA 0.216 4.959 4.740 0.004 0.000 0.277 31 N C -0.636 174.675 175.510 -0.331 0.000 1.126 31 N CA 0.563 53.526 53.050 -0.145 0.000 0.978 31 N CB 1.615 40.097 38.487 -0.009 0.000 1.106 31 N HN 0.148 nan 8.380 nan 0.000 0.461 32 M N 1.517 120.719 119.600 -0.664 0.000 2.593 32 M HA 0.443 4.925 4.480 0.004 0.000 0.290 32 M C -1.557 174.247 176.300 -0.827 0.000 1.244 32 M CA -0.709 54.246 55.300 -0.574 0.000 0.857 32 M CB 2.177 34.507 32.600 -0.450 0.000 1.738 32 M HN 0.417 nan 8.290 nan 0.000 0.461 33 Y N -0.950 119.350 120.300 0.001 0.000 2.562 33 Y HA 0.511 5.064 4.550 0.004 0.000 0.345 33 Y C -1.557 174.395 175.900 0.086 0.000 1.045 33 Y CA -0.736 57.411 58.100 0.079 0.000 1.028 33 Y CB 1.669 40.083 38.460 -0.076 0.000 1.297 33 Y HN 0.640 nan 8.280 nan 0.000 0.463 34 W N 2.339 123.777 121.300 0.230 0.000 2.715 34 W HA 0.631 5.294 4.660 0.005 0.000 0.331 34 W C -1.521 175.002 176.519 0.006 0.000 1.031 34 W CA -0.541 56.917 57.345 0.188 0.000 1.237 34 W CB 1.353 30.873 29.460 0.100 0.000 1.378 34 W HN 0.404 nan 8.180 nan 0.000 0.454 35 Y N 1.365 121.988 120.300 0.539 0.000 2.659 35 Y HA 0.680 5.233 4.550 0.004 0.000 0.333 35 Y C 0.117 176.182 175.900 0.275 0.000 1.064 35 Y CA -1.761 56.543 58.100 0.339 0.000 1.141 35 Y CB 1.557 40.204 38.460 0.313 0.000 1.316 35 Y HN 0.272 nan 8.280 nan 0.000 0.509 36 R N 0.296 120.935 120.500 0.232 0.000 2.670 36 R HA 0.614 4.957 4.340 0.004 0.000 0.289 36 R C -1.447 174.856 176.300 0.005 0.000 0.965 36 R CA -1.271 54.773 56.100 -0.093 0.000 0.899 36 R CB 1.718 31.771 30.300 -0.413 0.000 1.173 36 R HN 0.448 nan 8.270 nan 0.000 0.456 37 Q N 1.505 121.305 119.800 0.000 0.000 2.295 37 Q HA 0.169 4.511 4.340 0.004 0.000 0.259 37 Q C -1.327 174.677 176.000 0.007 0.000 0.976 37 Q CA 0.292 56.136 55.803 0.067 0.000 0.923 37 Q CB 1.119 29.988 28.738 0.218 0.000 1.185 37 Q HN 0.743 nan 8.270 nan 0.000 0.410 38 D N 2.344 122.770 120.400 0.044 0.000 2.997 38 D HA 0.076 4.719 4.640 0.004 0.000 0.362 38 D C -1.000 175.360 176.300 0.101 0.000 1.298 38 D CA -0.224 53.820 54.000 0.074 0.000 0.756 38 D CB 0.586 41.450 40.800 0.107 0.000 1.216 38 D HN 0.602 nan 8.370 nan 0.000 0.496 39 T N 0.178 114.763 114.554 0.052 0.000 2.270 39 T HA -0.060 4.292 4.350 0.004 0.000 0.316 39 T C 1.346 176.050 174.700 0.007 0.000 1.081 39 T CA 1.614 63.727 62.100 0.022 0.000 3.303 39 T CB -0.601 68.275 68.868 0.014 0.000 0.833 39 T HN 0.991 nan 8.240 nan 0.000 0.294 40 G N 3.823 112.607 108.800 -0.027 0.000 2.179 40 G HA2 -0.172 3.790 3.960 0.004 0.000 0.220 40 G HA3 -0.172 3.790 3.960 0.004 0.000 0.220 40 G C 0.367 175.120 174.900 -0.245 0.000 0.990 40 G CA 0.609 45.642 45.100 -0.112 0.000 0.646 40 G HN 0.854 nan 8.290 nan 0.000 0.517 41 H N -1.546 117.517 119.070 -0.012 0.000 2.612 41 H HA 0.359 4.917 4.556 0.004 0.000 0.193 41 H C 1.740 177.057 175.328 -0.019 0.000 0.875 41 H CA 1.905 57.949 56.048 -0.007 0.000 0.923 41 H CB 0.938 30.703 29.762 0.005 0.000 1.170 41 H HN 1.443 nan 8.280 nan 0.000 0.459 42 G N 1.476 110.341 108.800 0.108 0.000 2.964 42 G HA2 -0.194 3.769 3.960 0.004 0.000 0.229 42 G HA3 -0.194 3.769 3.960 0.004 0.000 0.229 42 G C -1.298 173.596 174.900 -0.011 0.000 1.395 42 G CA -0.095 45.010 45.100 0.009 0.000 1.060 42 G HN 0.104 nan 8.290 nan 0.000 0.568 43 L N 1.588 122.786 121.223 -0.041 0.000 2.372 43 L HA 0.751 5.094 4.340 0.004 0.000 0.274 43 L C 0.240 177.160 176.870 0.085 0.000 0.988 43 L CA -0.398 54.417 54.840 -0.041 0.000 0.833 43 L CB 1.697 43.586 42.059 -0.285 0.000 1.236 43 L HN 0.584 nan 8.230 nan 0.000 0.410 44 R N 3.288 123.896 120.500 0.179 0.000 2.437 44 R HA 0.523 4.865 4.340 0.004 0.000 0.310 44 R C -1.036 175.449 176.300 0.308 0.000 0.955 44 R CA -1.088 55.131 56.100 0.199 0.000 0.851 44 R CB 2.009 32.330 30.300 0.036 0.000 1.161 44 R HN 0.416 nan 8.270 nan 0.000 0.446 45 L N 4.598 125.979 121.223 0.263 0.000 2.418 45 L HA 0.160 4.503 4.340 0.004 0.000 0.274 45 L C 0.623 177.488 176.870 -0.009 0.000 1.135 45 L CA 0.571 55.426 54.840 0.024 0.000 0.870 45 L CB 0.537 42.589 42.059 -0.012 0.000 1.154 45 L HN 0.718 nan 8.230 nan 0.000 0.462 46 I N 3.472 124.015 120.570 -0.046 0.000 2.522 46 I HA 0.105 4.278 4.170 0.004 0.000 0.240 46 I C 0.261 176.221 176.117 -0.261 0.000 1.078 46 I CA 0.057 61.264 61.300 -0.155 0.000 1.422 46 I CB -0.036 37.820 38.000 -0.240 0.000 1.188 46 I HN 0.509 nan 8.210 nan 0.000 0.442 47 H N -0.823 118.333 119.070 0.144 0.000 2.996 47 H HA 0.380 4.939 4.556 0.004 0.000 0.368 47 H C -1.493 174.049 175.328 0.357 0.000 1.185 47 H CA -0.604 55.555 56.048 0.186 0.000 1.160 47 H CB 2.229 32.080 29.762 0.147 0.000 1.820 47 H HN 0.016 nan 8.280 nan 0.000 0.547 48 Y N -0.478 119.958 120.300 0.227 0.000 2.805 48 Y HA 0.745 5.297 4.550 0.004 0.000 0.321 48 Y C -0.401 175.271 175.900 -0.381 0.000 1.203 48 Y CA -1.171 56.876 58.100 -0.090 0.000 1.165 48 Y CB 1.303 39.646 38.460 -0.194 0.000 1.371 48 Y HN 0.453 nan 8.280 nan 0.000 0.564 49 S N -1.169 114.113 115.700 -0.696 0.000 2.550 49 S HA 0.476 4.948 4.470 0.004 0.000 0.270 49 S C -1.624 172.740 174.600 -0.393 0.000 1.145 49 S CA -0.542 57.259 58.200 -0.665 0.000 0.852 49 S CB 0.732 63.393 63.200 -0.899 0.000 1.119 49 S HN 0.610 nan 8.310 nan 0.000 0.465 50 Y N 1.708 121.896 120.300 -0.188 0.000 2.531 50 Y HA 0.545 5.098 4.550 0.004 0.000 0.249 50 Y C 1.176 177.015 175.900 -0.102 0.000 1.168 50 Y CA 0.143 58.182 58.100 -0.102 0.000 1.226 50 Y CB 0.879 39.327 38.460 -0.019 0.000 1.177 50 Y HN 0.921 nan 8.280 nan 0.000 0.527 51 G N -0.698 108.100 108.800 -0.003 0.000 2.315 51 G HA2 0.453 4.416 3.960 0.004 0.000 0.294 51 G HA3 0.453 4.416 3.960 0.004 0.000 0.294 51 G C -1.475 173.405 174.900 -0.033 0.000 1.300 51 G CA -0.487 44.607 45.100 -0.011 0.000 0.843 51 G HN 0.158 nan 8.290 nan 0.000 0.527 52 A N -0.805 122.008 122.820 -0.012 0.000 2.488 52 A HA 0.635 4.958 4.320 0.004 0.000 0.249 52 A C 1.568 179.152 177.584 0.000 0.000 1.083 52 A CA 1.759 53.795 52.037 -0.001 0.000 0.768 52 A CB -0.088 18.915 19.000 0.005 0.000 1.017 52 A HN 2.852 nan 8.150 nan 0.000 0.496 53 G N 0.840 109.642 108.800 0.004 0.000 2.313 53 G HA2 -0.142 3.820 3.960 0.004 0.000 0.215 53 G HA3 -0.142 3.820 3.960 0.004 0.000 0.215 53 G C 0.614 175.508 174.900 -0.010 0.000 1.023 53 G CA 0.572 45.672 45.100 -0.000 0.000 0.626 53 G HN 1.934 nan 8.290 nan 0.000 0.503 54 S N 0.566 116.252 115.700 -0.023 0.000 2.501 54 S HA 0.805 5.277 4.470 0.004 0.000 0.301 54 S C -0.140 174.402 174.600 -0.096 0.000 1.096 54 S CA 1.069 59.236 58.200 -0.054 0.000 1.063 54 S CB 1.834 65.011 63.200 -0.039 0.000 1.042 54 S HN 1.709 nan 8.310 nan 0.000 0.494 55 T N 1.074 115.550 114.554 -0.130 0.000 2.932 55 T HA 0.702 5.055 4.350 0.004 0.000 0.318 55 T C -1.280 173.263 174.700 -0.262 0.000 1.265 55 T CA -0.751 61.257 62.100 -0.152 0.000 1.036 55 T CB 1.730 70.587 68.868 -0.019 0.000 1.209 55 T HN 0.544 nan 8.240 nan 0.000 0.484 56 E N 0.542 120.457 120.200 -0.474 0.000 2.369 56 E HA 0.486 4.838 4.350 0.004 0.000 0.270 56 E C -0.988 175.507 176.600 -0.174 0.000 0.909 56 E CA -0.947 55.170 56.400 -0.473 0.000 0.775 56 E CB 1.835 30.982 29.700 -0.921 0.000 1.270 56 E HN 0.628 nan 8.360 nan 0.000 0.445 57 K N 1.210 121.615 120.400 0.008 0.000 2.416 57 K HA 0.285 4.607 4.320 0.004 0.000 0.283 57 K C 0.491 177.099 176.600 0.014 0.000 1.037 57 K CA 0.045 56.332 56.287 -0.000 0.000 0.995 57 K CB 0.828 33.343 32.500 0.024 0.000 0.938 57 K HN 0.607 nan 8.250 nan 0.000 0.475 58 G N 2.043 110.804 108.800 -0.065 0.000 2.873 58 G HA2 -0.078 3.884 3.960 0.004 0.000 0.170 58 G HA3 -0.078 3.884 3.960 0.004 0.000 0.170 58 G C 0.301 175.219 174.900 0.030 0.000 1.608 58 G CA -0.136 45.017 45.100 0.088 0.000 1.084 58 G HN 0.600 nan 8.290 nan 0.000 0.563 59 D N -0.212 120.202 120.400 0.024 0.000 2.271 59 D HA -0.008 4.634 4.640 0.004 0.000 0.206 59 D C 1.423 177.721 176.300 -0.003 0.000 0.967 59 D CA 0.691 54.703 54.000 0.021 0.000 0.867 59 D CB 0.417 41.236 40.800 0.033 0.000 0.960 59 D HN 0.403 nan 8.370 nan 0.000 0.509 60 I N -1.897 118.655 120.570 -0.030 0.000 2.954 60 I HA 0.308 4.481 4.170 0.004 0.000 0.312 60 I C -2.350 173.750 176.117 -0.029 0.000 1.391 60 I CA -1.698 59.593 61.300 -0.015 0.000 0.906 60 I CB 1.704 39.696 38.000 -0.014 0.000 2.079 60 I HN -0.343 nan 8.210 nan 0.000 0.618 61 P HA 0.127 nan 4.420 nan 0.000 0.249 61 P C -0.361 177.022 177.300 0.138 0.000 1.229 61 P CA 0.266 63.269 63.100 -0.161 0.000 0.788 61 P CB -0.032 31.458 31.700 -0.350 0.000 1.072 62 D N 0.668 121.155 120.400 0.145 0.000 2.348 62 D HA 0.420 5.062 4.640 0.004 0.000 0.253 62 D C 1.213 177.559 176.300 0.076 0.000 1.161 62 D CA 0.840 54.904 54.000 0.107 0.000 0.876 62 D CB 0.078 40.915 40.800 0.061 0.000 1.160 62 D HN 0.153 nan 8.370 nan 0.000 0.459 66 K N 1.792 122.202 120.400 0.017 0.000 2.340 66 K HA 0.994 5.316 4.320 0.004 0.000 0.244 66 K C -1.401 175.025 176.600 -0.290 0.000 0.973 66 K CA -0.754 55.431 56.287 -0.169 0.000 0.828 66 K CB 2.119 34.542 32.500 -0.129 0.000 1.226 66 K HN 0.789 nan 8.250 nan 0.000 0.437 67 A N 0.773 123.355 122.820 -0.398 0.000 2.515 67 A HA 0.661 4.983 4.320 0.004 0.000 0.296 67 A C -1.479 175.985 177.584 -0.200 0.000 1.094 67 A CA -0.631 51.181 52.037 -0.376 0.000 0.718 67 A CB 1.928 20.670 19.000 -0.431 0.000 1.307 67 A HN 0.529 nan 8.150 nan 0.000 0.408 68 S N -0.387 115.232 115.700 -0.134 0.000 2.548 68 S HA 0.661 5.133 4.470 0.004 0.000 0.276 68 S C -1.086 173.622 174.600 0.179 0.000 1.129 68 S CA -0.542 57.662 58.200 0.006 0.000 0.931 68 S CB 1.533 64.711 63.200 -0.037 0.000 1.068 68 S HN 0.894 nan 8.310 nan 0.000 0.480 69 R N 4.408 125.030 120.500 0.202 0.000 2.664 69 R HA 0.499 4.842 4.340 0.004 0.000 0.281 69 R C -2.209 174.149 176.300 0.097 0.000 1.383 69 R CA -2.003 54.226 56.100 0.216 0.000 1.563 69 R CB 0.597 30.976 30.300 0.133 0.000 1.131 69 R HN 0.434 nan 8.270 nan 0.000 0.599 70 P HA -0.032 nan 4.420 nan 0.000 0.217 70 P C -0.420 176.902 177.300 0.038 0.000 1.151 70 P CA 0.782 63.910 63.100 0.047 0.000 0.828 70 P CB 0.377 32.101 31.700 0.041 0.000 0.788 71 S N -2.914 112.814 115.700 0.047 0.000 2.732 71 S HA 0.346 4.819 4.470 0.004 0.000 0.293 71 S C 0.897 175.511 174.600 0.023 0.000 1.159 71 S CA -0.634 57.583 58.200 0.028 0.000 0.847 71 S CB 1.387 64.600 63.200 0.023 0.000 1.169 71 S HN -0.258 nan 8.310 nan 0.000 0.501 72 Q N 0.744 120.547 119.800 0.006 0.000 2.173 72 Q HA -0.173 4.170 4.340 0.004 0.000 0.208 72 Q C 1.441 177.437 176.000 -0.006 0.000 0.989 72 Q CA 2.555 58.353 55.803 -0.008 0.000 0.872 72 Q CB -0.461 28.266 28.738 -0.018 0.000 0.909 72 Q HN 0.861 nan 8.270 nan 0.000 0.420 73 E N -1.107 119.097 120.200 0.008 0.000 2.276 73 E HA -0.004 4.348 4.350 0.004 0.000 0.193 73 E C 0.143 176.779 176.600 0.059 0.000 0.983 73 E CA 0.248 56.656 56.400 0.013 0.000 0.861 73 E CB 0.179 29.884 29.700 0.009 0.000 0.817 73 E HN 0.069 nan 8.360 nan 0.000 0.485 74 Q N 0.544 120.395 119.800 0.085 0.000 2.325 74 Q HA 0.366 4.709 4.340 0.004 0.000 0.262 74 Q C -1.791 174.363 176.000 0.256 0.000 0.968 74 Q CA -0.493 55.396 55.803 0.144 0.000 0.877 74 Q CB 0.573 29.372 28.738 0.101 0.000 1.253 74 Q HN 0.067 nan 8.270 nan 0.000 0.448 75 F N 2.854 122.877 119.950 0.122 0.000 2.659 75 F HA 0.529 5.058 4.527 0.004 0.000 0.342 75 F C -1.173 174.873 175.800 0.411 0.000 1.168 75 F CA -0.623 57.495 58.000 0.196 0.000 1.003 75 F CB 1.237 40.325 39.000 0.147 0.000 1.267 75 F HN 0.479 nan 8.300 nan 0.000 0.463 76 S N 5.470 121.177 115.700 0.012 0.000 2.617 76 S HA 0.730 5.202 4.470 0.004 0.000 0.283 76 S C -1.157 173.124 174.600 -0.532 0.000 1.189 76 S CA -0.609 57.509 58.200 -0.137 0.000 1.036 76 S CB 2.023 65.153 63.200 -0.118 0.000 1.014 76 S HN 0.597 nan 8.310 nan 0.000 0.522 77 L N 2.628 123.362 121.223 -0.815 0.000 2.346 77 L HA 0.708 5.050 4.340 0.004 0.000 0.276 77 L C -1.629 174.918 176.870 -0.538 0.000 1.006 77 L CA -0.388 53.908 54.840 -0.906 0.000 0.817 77 L CB 1.052 42.211 42.059 -1.499 0.000 1.272 77 L HN 0.578 nan 8.230 nan 0.000 0.421 78 I N 5.198 125.573 120.570 -0.325 0.000 2.545 78 I HA 0.448 4.620 4.170 0.004 0.000 0.292 78 I C -1.216 174.804 176.117 -0.162 0.000 1.040 78 I CA -0.402 60.761 61.300 -0.228 0.000 1.068 78 I CB 1.877 39.766 38.000 -0.185 0.000 1.251 78 I HN 0.289 nan 8.210 nan 0.000 0.424 79 L N 5.687 126.799 121.223 -0.185 0.000 2.319 79 L HA 0.444 4.786 4.340 0.004 0.000 0.281 79 L C 0.981 177.746 176.870 -0.176 0.000 1.005 79 L CA -0.109 54.599 54.840 -0.220 0.000 0.828 79 L CB 1.211 43.136 42.059 -0.223 0.000 1.227 79 L HN 0.517 nan 8.230 nan 0.000 0.415 80 E N 0.563 120.661 120.200 -0.170 0.000 2.015 80 E HA -0.033 4.320 4.350 0.004 0.000 0.191 80 E C 0.375 176.910 176.600 -0.108 0.000 0.991 80 E CA 1.031 57.357 56.400 -0.123 0.000 0.802 80 E CB 0.155 29.791 29.700 -0.107 0.000 0.759 80 E HN 0.385 nan 8.360 nan 0.000 0.447 81 S N -0.348 115.283 115.700 -0.115 0.000 2.745 81 S HA 0.636 5.109 4.470 0.004 0.000 0.283 81 S C -0.718 173.818 174.600 -0.107 0.000 1.170 81 S CA -0.589 57.555 58.200 -0.092 0.000 1.119 81 S CB 0.520 63.675 63.200 -0.075 0.000 1.035 81 S HN 0.314 nan 8.310 nan 0.000 0.483 82 A N 3.571 126.332 122.820 -0.098 0.000 2.483 82 A HA 0.603 4.926 4.320 0.004 0.000 0.238 82 A C 0.745 178.289 177.584 -0.068 0.000 1.070 82 A CA 0.241 52.221 52.037 -0.095 0.000 0.770 82 A CB 0.015 18.971 19.000 -0.075 0.000 1.008 82 A HN 1.075 nan 8.150 nan 0.000 0.497 83 T N -1.248 113.271 114.554 -0.059 0.000 2.883 83 T HA 0.641 4.993 4.350 0.004 0.000 0.296 83 T C -2.555 172.143 174.700 -0.004 0.000 1.117 83 T CA -1.538 60.542 62.100 -0.033 0.000 1.006 83 T CB 1.771 70.615 68.868 -0.040 0.000 1.191 83 T HN 0.207 nan 8.240 nan 0.000 0.508 84 P HA -0.004 nan 4.420 nan 0.000 0.220 84 P C 1.589 178.915 177.300 0.044 0.000 1.148 84 P CA 0.815 63.929 63.100 0.024 0.000 0.803 84 P CB -0.070 31.641 31.700 0.019 0.000 0.782 85 S N -0.224 115.501 115.700 0.042 0.000 2.419 85 S HA -0.219 4.254 4.470 0.004 0.000 0.235 85 S C 1.693 176.356 174.600 0.106 0.000 1.019 85 S CA 1.192 59.429 58.200 0.062 0.000 0.982 85 S CB -0.886 62.345 63.200 0.052 0.000 0.789 85 S HN 0.385 nan 8.310 nan 0.000 0.490 86 Q N 0.946 120.819 119.800 0.122 0.000 2.415 86 Q HA 0.100 4.443 4.340 0.004 0.000 0.206 86 Q C -0.303 175.875 176.000 0.296 0.000 0.946 86 Q CA 0.169 56.120 55.803 0.247 0.000 0.951 86 Q CB 0.010 28.817 28.738 0.115 0.000 1.026 86 Q HN 0.358 nan 8.270 nan 0.000 0.510 87 T N 0.496 115.155 114.554 0.175 0.000 2.834 87 T HA 0.321 4.674 4.350 0.004 0.000 0.298 87 T C -0.053 174.714 174.700 0.112 0.000 0.966 87 T CA -0.067 62.126 62.100 0.155 0.000 1.141 87 T CB 1.064 69.984 68.868 0.086 0.000 0.905 87 T HN 0.020 nan 8.240 nan 0.000 0.535 88 S N 1.057 116.817 115.700 0.100 0.000 2.682 88 S HA 0.432 4.904 4.470 0.004 0.000 0.280 88 S C -1.334 173.225 174.600 -0.070 0.000 1.207 88 S CA -0.857 57.294 58.200 -0.082 0.000 0.987 88 S CB 0.752 63.706 63.200 -0.411 0.000 1.263 88 S HN 0.531 nan 8.310 nan 0.000 0.494 89 V N 2.005 121.815 119.914 -0.174 0.000 2.409 89 V HA 0.537 4.659 4.120 0.004 0.000 0.291 89 V C -1.746 174.170 176.094 -0.297 0.000 1.020 89 V CA -0.425 61.786 62.300 -0.147 0.000 0.848 89 V CB 0.600 32.403 31.823 -0.033 0.000 0.990 89 V HN 0.750 nan 8.190 nan 0.000 0.430 90 Y N 4.230 124.440 120.300 -0.149 0.000 2.331 90 Y HA 0.675 5.227 4.550 0.004 0.000 0.338 90 Y C -0.356 175.524 175.900 -0.034 0.000 0.992 90 Y CA -0.679 57.473 58.100 0.086 0.000 1.121 90 Y CB 1.504 40.114 38.460 0.250 0.000 1.184 90 Y HN 0.524 nan 8.280 nan 0.000 0.469 91 F N 2.756 123.006 119.950 0.500 0.000 2.458 91 F HA 0.527 5.056 4.527 0.003 0.000 0.336 91 F C 0.129 176.123 175.800 0.322 0.000 1.114 91 F CA -1.209 57.011 58.000 0.366 0.000 0.987 91 F CB 1.047 40.194 39.000 0.245 0.000 1.130 91 F HN 0.551 nan 8.300 nan 0.000 0.458 92 c N 1.572 120.154 118.600 -0.030 0.000 2.358 92 c HA 1.002 5.574 4.570 0.004 0.000 0.354 92 c C 0.012 174.148 174.090 0.076 0.000 1.183 92 c CA -0.490 55.676 56.329 -0.273 0.000 2.150 92 c CB 0.456 42.246 42.510 -1.201 0.000 2.361 92 c HN 1.050 nan 8.230 nan 0.000 0.535 93 A N 1.467 124.327 122.820 0.067 0.000 2.483 93 A HA 0.945 5.267 4.320 0.004 0.000 0.286 93 A C -0.401 177.223 177.584 0.067 0.000 1.207 93 A CA -0.063 51.898 52.037 -0.127 0.000 0.764 93 A CB 1.313 20.012 19.000 -0.502 0.000 1.341 93 A HN 2.079 nan 8.150 nan 0.000 0.428 94 S N -0.812 114.945 115.700 0.095 0.000 2.536 94 S HA 0.697 5.170 4.470 0.004 0.000 0.287 94 S C -0.215 174.521 174.600 0.227 0.000 1.101 94 S CA 0.131 58.432 58.200 0.168 0.000 0.950 94 S CB 1.439 64.737 63.200 0.164 0.000 1.056 94 S HN 1.862 nan 8.310 nan 0.000 0.481 95 G N 1.153 110.076 108.800 0.204 0.000 2.372 95 G HA2 0.555 4.518 3.960 0.004 0.000 0.323 95 G HA3 0.555 4.518 3.960 0.004 0.000 0.323 95 G C 0.592 175.401 174.900 -0.152 0.000 1.152 95 G CA -0.369 44.848 45.100 0.194 0.000 0.906 95 G HN 1.052 nan 8.290 nan 0.000 0.460 96 G N 0.687 109.383 108.800 -0.173 0.000 2.692 96 G HA2 0.474 4.437 3.960 0.004 0.000 0.209 96 G HA3 0.474 4.437 3.960 0.004 0.000 0.209 96 G C 0.811 175.612 174.900 -0.164 0.000 1.166 96 G CA 1.084 45.964 45.100 -0.367 0.000 0.844 96 G HN 1.311 nan 8.290 nan 0.000 0.596 97 G N -1.012 107.745 108.800 -0.071 0.000 3.468 97 G HA2 0.339 4.301 3.960 0.004 0.000 0.116 97 G HA3 0.339 4.301 3.960 0.004 0.000 0.116 97 G C 0.835 175.715 174.900 -0.033 0.000 1.119 97 G CA 0.762 45.837 45.100 -0.042 0.000 1.377 97 G HN 0.901 nan 8.290 nan 0.000 0.601 98 G N 1.283 110.061 108.800 -0.036 0.000 3.820 98 G HA2 0.473 4.435 3.960 0.004 0.000 0.293 98 G HA3 0.473 4.435 3.960 0.004 0.000 0.293 98 G C -0.079 174.783 174.900 -0.063 0.000 1.152 98 G CA 0.609 45.681 45.100 -0.047 0.000 0.921 98 G HN 0.503 nan 8.290 nan 0.000 0.544 99 T N 0.866 115.382 114.554 -0.063 0.000 2.824 99 T HA 0.633 4.986 4.350 0.004 0.000 0.280 99 T C -0.455 174.180 174.700 -0.108 0.000 0.995 99 T CA -0.284 61.752 62.100 -0.107 0.000 1.009 99 T CB 2.249 71.081 68.868 -0.061 0.000 0.955 99 T HN -0.017 nan 8.240 nan 0.000 0.452 100 L N 2.713 123.810 121.223 -0.209 0.000 2.362 100 L HA 0.577 4.919 4.340 0.004 0.000 0.275 100 L C -0.998 175.680 176.870 -0.321 0.000 0.998 100 L CA -0.995 53.691 54.840 -0.256 0.000 0.820 100 L CB 1.471 43.250 42.059 -0.467 0.000 1.270 100 L HN 0.660 nan 8.230 nan 0.000 0.415 109 G N 0.087 109.145 108.800 0.431 0.000 2.580 109 G HA2 0.494 4.457 3.960 0.004 0.000 0.278 109 G HA3 0.494 4.457 3.960 0.004 0.000 0.278 109 G C 0.595 175.725 174.900 0.382 0.000 1.212 109 G CA -0.142 45.143 45.100 0.307 0.000 0.939 109 G HN 1.008 nan 8.290 nan 0.000 0.513 110 A N -1.211 121.766 122.820 0.262 0.000 2.119 110 A HA 0.529 4.851 4.320 0.004 0.000 0.216 110 A C 1.419 179.149 177.584 0.244 0.000 1.152 110 A CA 1.515 53.709 52.037 0.263 0.000 0.708 110 A CB -0.790 18.306 19.000 0.161 0.000 0.805 110 A HN 2.506 nan 8.150 nan 0.000 0.460 111 G N -2.832 105.987 108.800 0.033 0.000 2.539 111 G HA2 0.221 4.184 3.960 0.004 0.000 0.686 111 G HA3 0.221 4.184 3.960 0.004 0.000 0.686 111 G C -0.610 174.172 174.900 -0.197 0.000 1.258 111 G CA -0.383 44.395 45.100 -0.536 0.000 0.846 111 G HN 0.598 nan 8.290 nan 0.000 0.647 112 T N 1.284 115.731 114.554 -0.179 0.000 2.930 112 T HA 0.495 4.847 4.350 0.004 0.000 0.313 112 T C 0.452 175.181 174.700 0.049 0.000 1.019 112 T CA -0.621 61.492 62.100 0.021 0.000 1.004 112 T CB 1.219 70.169 68.868 0.136 0.000 0.987 112 T HN 0.753 nan 8.240 nan 0.000 0.456 113 R N 3.296 123.815 120.500 0.033 0.000 2.442 113 R HA 0.467 4.809 4.340 0.004 0.000 0.291 113 R C -1.040 175.320 176.300 0.099 0.000 1.069 113 R CA -0.368 55.766 56.100 0.057 0.000 1.022 113 R CB 0.241 30.565 30.300 0.040 0.000 0.976 113 R HN 0.434 nan 8.270 nan 0.000 0.443 114 L N 2.836 124.149 121.223 0.151 0.000 2.410 114 L HA 0.416 4.758 4.340 0.004 0.000 0.270 114 L C -1.468 175.475 176.870 0.122 0.000 0.983 114 L CA -0.014 54.911 54.840 0.142 0.000 0.822 114 L CB 2.576 44.758 42.059 0.204 0.000 1.285 114 L HN 0.573 nan 8.230 nan 0.000 0.409 115 S N 3.749 119.493 115.700 0.073 0.000 2.552 115 S HA 0.642 5.115 4.470 0.004 0.000 0.314 115 S C -0.829 173.797 174.600 0.043 0.000 1.099 115 S CA -0.548 57.686 58.200 0.058 0.000 1.070 115 S CB 1.683 64.907 63.200 0.040 0.000 0.998 115 S HN 0.395 nan 8.310 nan 0.000 0.474 116 V N 5.547 125.487 119.914 0.044 0.000 2.311 116 V HA 0.361 4.483 4.120 0.004 0.000 0.275 116 V C -0.030 176.074 176.094 0.017 0.000 1.022 116 V CA -0.367 61.948 62.300 0.025 0.000 0.830 116 V CB 0.318 32.156 31.823 0.025 0.000 1.012 116 V HN 0.745 nan 8.190 nan 0.000 0.452 117 L N 0.000 121.229 121.223 0.009 0.000 2.949 117 L HA 0.000 4.342 4.340 0.004 0.000 0.249 117 L CA 0.000 54.845 54.840 0.008 0.000 0.813 117 L CB 0.000 42.063 42.059 0.006 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502