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 1qmj_1_B DATA FIRST_RESID 2 DATA SEQUENCE QGLVVTQLDV QPGECVKVKG KILSDAKGFS VNVGKDSSTL MLHFNPRFDC DATA SEQUENCE HGDVNTVVCN SKEDGTWGEE DRKADFPFQQ GDKVEICISF DAAEVKVKVP DATA SEQUENCE EXVEFEFPNR LGMEKIQYLA VEGDFKVKAI KFS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.045 176.000 0.074 0.000 1.003 2 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 2 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 3 G N 2.925 111.772 108.800 0.078 0.000 2.468 3 G HA2 0.608 4.568 3.960 0.000 0.000 0.315 3 G HA3 0.608 4.568 3.960 0.000 0.000 0.315 3 G C -0.540 174.397 174.900 0.062 0.000 1.203 3 G CA -0.747 44.406 45.100 0.088 0.000 0.962 3 G HN 0.556 nan 8.290 nan 0.000 0.476 4 L N 1.305 122.559 121.223 0.051 0.000 2.400 4 L HA 0.885 5.225 4.340 0.000 0.000 0.264 4 L C -0.171 176.693 176.870 -0.009 0.000 1.061 4 L CA -1.475 53.381 54.840 0.027 0.000 0.799 4 L CB 1.069 43.144 42.059 0.028 0.000 1.240 4 L HN 0.203 nan 8.230 nan 0.000 0.461 5 V N 0.622 120.519 119.914 -0.029 0.000 2.588 5 V HA 0.655 4.775 4.120 0.000 0.000 0.304 5 V C -0.578 175.462 176.094 -0.089 0.000 1.042 5 V CA -0.568 61.664 62.300 -0.114 0.000 0.877 5 V CB 2.027 33.814 31.823 -0.061 0.000 0.996 5 V HN 0.615 nan 8.190 nan 0.000 0.425 6 V N 3.984 123.809 119.914 -0.148 0.000 2.444 6 V HA 0.734 4.854 4.120 0.000 0.000 0.294 6 V C 0.214 176.272 176.094 -0.060 0.000 1.022 6 V CA -0.260 62.011 62.300 -0.049 0.000 0.850 6 V CB 1.977 33.820 31.823 0.032 0.000 0.992 6 V HN 1.077 nan 8.190 nan 0.000 0.426 7 T N 0.988 115.546 114.554 0.008 0.000 2.858 7 T HA 0.582 4.932 4.350 0.000 0.000 0.285 7 T C -0.268 174.451 174.700 0.030 0.000 1.052 7 T CA -0.611 61.523 62.100 0.057 0.000 1.009 7 T CB 1.903 70.831 68.868 0.099 0.000 1.241 7 T HN 0.447 nan 8.240 nan 0.000 0.542 8 Q N -0.422 119.401 119.800 0.037 0.000 2.506 8 Q HA -0.117 4.223 4.340 0.000 0.000 0.268 8 Q C -0.497 175.492 176.000 -0.019 0.000 1.002 8 Q CA 0.359 56.168 55.803 0.010 0.000 1.052 8 Q CB -2.314 26.425 28.738 0.001 0.000 1.383 8 Q HN 0.737 nan 8.270 nan 0.000 0.537 9 L N -0.044 121.172 121.223 -0.012 0.000 2.416 9 L HA 0.434 4.774 4.340 0.000 0.000 0.262 9 L C 0.719 177.580 176.870 -0.015 0.000 1.093 9 L CA -0.125 54.685 54.840 -0.049 0.000 0.801 9 L CB 0.663 42.703 42.059 -0.031 0.000 1.191 9 L HN -0.050 nan 8.230 nan 0.000 0.459 10 D N 0.297 120.681 120.400 -0.027 0.000 2.945 10 D HA 0.192 4.832 4.640 0.000 0.000 0.340 10 D C -1.166 175.161 176.300 0.046 0.000 1.240 10 D CA -0.206 53.804 54.000 0.016 0.000 0.749 10 D CB 0.730 41.530 40.800 -0.001 0.000 1.217 10 D HN 0.027 nan 8.370 nan 0.000 0.514 11 V N 2.604 122.577 119.914 0.098 0.000 2.439 11 V HA 0.210 4.330 4.120 0.000 0.000 0.271 11 V C 0.463 176.727 176.094 0.284 0.000 1.040 11 V CA -0.139 62.270 62.300 0.181 0.000 1.002 11 V CB 0.897 32.872 31.823 0.253 0.000 1.000 11 V HN 0.333 nan 8.190 nan 0.000 0.477 12 Q N 6.770 126.664 119.800 0.156 0.000 2.212 12 Q HA 0.421 4.761 4.340 0.000 0.000 0.238 12 Q C -2.368 173.508 176.000 -0.207 0.000 0.955 12 Q CA -2.259 53.587 55.803 0.072 0.000 0.906 12 Q CB 1.065 29.810 28.738 0.011 0.000 1.215 12 Q HN 0.407 nan 8.270 nan 0.000 0.478 13 P HA -0.016 nan 4.420 nan 0.000 0.264 13 P C 0.468 177.532 177.300 -0.395 0.000 1.193 13 P CA 0.974 63.534 63.100 -0.899 0.000 0.763 13 P CB 0.482 31.778 31.700 -0.673 0.000 0.810 14 G N 2.243 110.847 108.800 -0.326 0.000 2.259 14 G HA2 -0.176 3.785 3.960 0.000 0.000 0.217 14 G HA3 -0.176 3.785 3.960 0.000 0.000 0.217 14 G C -0.014 174.841 174.900 -0.075 0.000 1.001 14 G CA -0.352 44.659 45.100 -0.148 0.000 0.627 14 G HN 0.556 nan 8.290 nan 0.000 0.501 15 E N 0.141 120.306 120.200 -0.059 0.000 2.343 15 E HA 0.470 4.820 4.350 0.000 0.000 0.269 15 E C -0.162 176.483 176.600 0.075 0.000 1.047 15 E CA -0.128 56.292 56.400 0.033 0.000 0.874 15 E CB 1.802 31.548 29.700 0.077 0.000 1.033 15 E HN 0.320 nan 8.360 nan 0.000 0.409 16 C N 3.443 122.796 119.300 0.089 0.000 2.329 16 C HA 0.496 4.956 4.460 0.000 0.000 0.329 16 C C -0.491 174.565 174.990 0.110 0.000 1.275 16 C CA -0.387 58.682 59.018 0.085 0.000 1.726 16 C CB -0.152 27.616 27.740 0.047 0.000 2.291 16 C HN 0.447 nan 8.230 nan 0.000 0.514 17 V N 6.931 126.902 119.914 0.095 0.000 2.409 17 V HA 0.456 4.576 4.120 0.000 0.000 0.291 17 V C -0.342 175.729 176.094 -0.037 0.000 1.020 17 V CA -0.413 61.916 62.300 0.050 0.000 0.848 17 V CB 1.456 33.357 31.823 0.131 0.000 0.990 17 V HN 0.854 nan 8.190 nan 0.000 0.430 18 K N 3.924 124.249 120.400 -0.125 0.000 2.307 18 K HA 0.711 5.031 4.320 0.000 0.000 0.263 18 K C -1.203 175.334 176.600 -0.105 0.000 0.973 18 K CA -0.617 55.616 56.287 -0.090 0.000 0.846 18 K CB 2.367 34.822 32.500 -0.075 0.000 1.100 18 K HN 0.437 nan 8.250 nan 0.000 0.438 19 V N 3.518 123.410 119.914 -0.036 0.000 2.357 19 V HA 0.308 4.428 4.120 0.000 0.000 0.284 19 V C -0.292 175.867 176.094 0.108 0.000 1.018 19 V CA -0.765 61.545 62.300 0.017 0.000 0.841 19 V CB 1.102 32.936 31.823 0.019 0.000 0.991 19 V HN 0.651 nan 8.190 nan 0.000 0.437 20 K N 3.371 123.834 120.400 0.104 0.000 2.221 20 K HA 0.819 5.139 4.320 0.000 0.000 0.258 20 K C -0.006 176.649 176.600 0.092 0.000 0.944 20 K CA -0.109 56.246 56.287 0.112 0.000 0.823 20 K CB 1.964 34.481 32.500 0.028 0.000 1.113 20 K HN 0.908 nan 8.250 nan 0.000 0.431 21 G N 2.265 111.078 108.800 0.022 0.000 2.490 21 G HA2 0.222 4.183 3.960 0.000 0.000 0.308 21 G HA3 0.222 4.183 3.960 0.000 0.000 0.308 21 G C -1.942 172.609 174.900 -0.582 0.000 1.286 21 G CA -0.712 44.124 45.100 -0.440 0.000 0.825 21 G HN 0.494 nan 8.290 nan 0.000 0.479 22 K N 0.099 119.982 120.400 -0.861 0.000 2.345 22 K HA 0.645 4.965 4.320 0.000 0.000 0.255 22 K C -0.676 175.547 176.600 -0.628 0.000 0.934 22 K CA -0.786 55.179 56.287 -0.536 0.000 0.801 22 K CB 1.614 33.925 32.500 -0.316 0.000 1.137 22 K HN 0.398 nan 8.250 nan 0.000 0.424 23 I N 5.088 125.478 120.570 -0.299 0.000 2.416 23 I HA 0.064 4.235 4.170 0.000 0.000 0.288 23 I C 0.487 176.513 176.117 -0.151 0.000 1.051 23 I CA -0.819 60.383 61.300 -0.165 0.000 1.375 23 I CB 0.706 38.732 38.000 0.043 0.000 1.407 23 I HN 0.433 nan 8.210 nan 0.000 0.516 24 L N 5.181 126.321 121.223 -0.138 0.000 2.506 24 L HA -0.023 4.317 4.340 0.000 0.000 0.281 24 L C 1.600 178.388 176.870 -0.136 0.000 1.228 24 L CA 0.725 55.493 54.840 -0.120 0.000 0.850 24 L CB 0.592 42.602 42.059 -0.081 0.000 1.110 24 L HN 0.724 nan 8.230 nan 0.000 0.496 25 S N 0.719 116.353 115.700 -0.110 0.000 2.447 25 S HA -0.099 4.371 4.470 0.000 0.000 0.233 25 S C 0.803 175.328 174.600 -0.126 0.000 1.006 25 S CA 1.069 59.204 58.200 -0.108 0.000 0.957 25 S CB -0.207 62.950 63.200 -0.072 0.000 0.773 25 S HN 0.787 nan 8.310 nan 0.000 0.507 26 D N 0.790 121.122 120.400 -0.113 0.000 2.670 26 D HA 0.356 4.996 4.640 0.000 0.000 0.255 26 D C 0.113 176.348 176.300 -0.108 0.000 1.286 26 D CA -0.308 53.633 54.000 -0.098 0.000 0.830 26 D CB -0.142 40.624 40.800 -0.056 0.000 1.065 26 D HN 0.167 nan 8.370 nan 0.000 0.486 27 A N 0.738 123.444 122.820 -0.191 0.000 2.462 27 A HA 0.196 4.516 4.320 0.000 0.000 0.243 27 A C 0.995 178.536 177.584 -0.071 0.000 1.076 27 A CA -0.121 51.834 52.037 -0.138 0.000 0.773 27 A CB 0.705 19.585 19.000 -0.200 0.000 1.010 27 A HN 0.165 nan 8.150 nan 0.000 0.493 28 K N 0.666 121.149 120.400 0.139 0.000 2.391 28 K HA 0.354 4.675 4.320 0.000 0.000 0.197 28 K C 0.601 177.418 176.600 0.362 0.000 1.087 28 K CA 0.689 57.106 56.287 0.217 0.000 1.012 28 K CB 0.860 33.417 32.500 0.095 0.000 0.925 28 K HN 1.028 nan 8.250 nan 0.000 0.547 29 G N 1.114 110.159 108.800 0.408 0.000 2.325 29 G HA2 0.374 4.334 3.960 0.000 0.000 0.297 29 G HA3 0.374 4.334 3.960 0.000 0.000 0.297 29 G C -1.831 173.275 174.900 0.343 0.000 1.448 29 G CA -0.967 44.322 45.100 0.315 0.000 0.838 29 G HN 0.084 nan 8.290 nan 0.000 0.579 30 F N -1.114 118.838 119.950 0.003 0.000 2.773 30 F HA 0.896 5.423 4.527 0.000 0.000 0.314 30 F C -0.451 175.244 175.800 -0.176 0.000 1.160 30 F CA -0.698 57.282 58.000 -0.034 0.000 0.920 30 F CB 1.507 40.519 39.000 0.019 0.000 1.323 30 F HN 1.302 nan 8.300 nan 0.000 0.457 31 S N 0.219 115.885 115.700 -0.057 0.000 2.556 31 S HA 0.834 5.305 4.470 0.000 0.000 0.271 31 S C -2.004 172.568 174.600 -0.046 0.000 1.135 31 S CA -0.806 57.239 58.200 -0.258 0.000 0.858 31 S CB 1.612 64.667 63.200 -0.241 0.000 1.114 31 S HN 1.009 nan 8.310 nan 0.000 0.468 32 V N 2.704 122.574 119.914 -0.073 0.000 2.380 32 V HA 0.502 4.623 4.120 0.000 0.000 0.286 32 V C -1.083 175.043 176.094 0.053 0.000 1.015 32 V CA -0.746 61.563 62.300 0.016 0.000 0.834 32 V CB 1.110 32.942 31.823 0.015 0.000 1.009 32 V HN 0.883 nan 8.190 nan 0.000 0.428 33 N N 3.283 122.053 118.700 0.116 0.000 2.421 33 N HA 0.651 5.391 4.740 0.000 0.000 0.285 33 N C -0.969 174.640 175.510 0.165 0.000 1.027 33 N CA -0.294 52.880 53.050 0.207 0.000 0.918 33 N CB 2.696 41.382 38.487 0.332 0.000 1.152 33 N HN 0.413 nan 8.380 nan 0.000 0.485 34 V N 0.652 120.664 119.914 0.162 0.000 2.686 34 V HA 0.881 5.001 4.120 0.000 0.000 0.306 34 V C 0.150 176.318 176.094 0.122 0.000 1.065 34 V CA -0.040 62.335 62.300 0.125 0.000 0.894 34 V CB 1.343 33.194 31.823 0.047 0.000 1.004 34 V HN 0.912 nan 8.190 nan 0.000 0.424 35 G N 4.743 113.636 108.800 0.155 0.000 2.552 35 G HA2 0.146 4.106 3.960 0.000 0.000 0.137 35 G HA3 0.146 4.106 3.960 0.000 0.000 0.137 35 G C 0.043 174.979 174.900 0.060 0.000 1.135 35 G CA 0.346 45.483 45.100 0.060 0.000 1.047 35 G HN 0.670 nan 8.290 nan 0.000 0.501 36 K N 0.079 120.465 120.400 -0.023 0.000 2.168 36 K HA 0.278 4.598 4.320 0.000 0.000 0.201 36 K C 0.228 176.751 176.600 -0.128 0.000 1.049 36 K CA 1.802 58.061 56.287 -0.046 0.000 0.974 36 K CB 0.154 32.612 32.500 -0.069 0.000 0.792 36 K HN 0.655 nan 8.250 nan 0.000 0.463 37 D N -2.787 117.380 120.400 -0.390 0.000 2.865 37 D HA -0.040 4.600 4.640 0.000 0.000 0.343 37 D C 0.433 176.073 176.300 -1.101 0.000 1.372 37 D CA -0.175 53.327 54.000 -0.830 0.000 0.862 37 D CB 0.524 41.089 40.800 -0.391 0.000 1.425 37 D HN -0.105 nan 8.370 nan 0.000 0.501 38 S N -0.625 114.469 115.700 -1.010 0.000 2.400 38 S HA -0.188 4.282 4.470 0.000 0.000 0.232 38 S C 1.551 175.938 174.600 -0.354 0.000 1.025 38 S CA 1.562 59.435 58.200 -0.545 0.000 0.993 38 S CB -0.879 62.180 63.200 -0.235 0.000 0.808 38 S HN 0.682 nan 8.310 nan 0.000 0.478 39 S N -0.399 115.106 115.700 -0.325 0.000 2.535 39 S HA 0.241 4.711 4.470 0.000 0.000 0.214 39 S C 0.311 174.754 174.600 -0.261 0.000 0.980 39 S CA -0.298 57.729 58.200 -0.288 0.000 0.907 39 S CB 0.052 63.117 63.200 -0.226 0.000 0.790 39 S HN 0.360 nan 8.310 nan 0.000 0.510 40 T N 2.790 117.202 114.554 -0.237 0.000 3.009 40 T HA 0.524 4.874 4.350 0.000 0.000 0.346 40 T C -0.893 173.732 174.700 -0.124 0.000 1.092 40 T CA -0.417 61.586 62.100 -0.160 0.000 1.080 40 T CB 0.683 69.475 68.868 -0.126 0.000 1.037 40 T HN 0.215 nan 8.240 nan 0.000 0.487 41 L N 3.282 124.463 121.223 -0.070 0.000 2.329 41 L HA 0.541 4.882 4.340 0.000 0.000 0.279 41 L C 1.531 178.445 176.870 0.073 0.000 1.014 41 L CA -0.796 54.058 54.840 0.022 0.000 0.814 41 L CB 1.998 44.110 42.059 0.088 0.000 1.257 41 L HN 0.555 nan 8.230 nan 0.000 0.424 42 M N 2.880 122.518 119.600 0.063 0.000 2.388 42 M HA 0.128 4.608 4.480 0.000 0.000 0.265 42 M C -0.594 175.810 176.300 0.174 0.000 1.088 42 M CA 1.384 56.733 55.300 0.080 0.000 1.134 42 M CB 0.632 33.207 32.600 -0.042 0.000 1.384 42 M HN 0.509 nan 8.290 nan 0.000 0.447 43 L N 0.011 121.313 121.223 0.132 0.000 2.549 43 L HA 0.337 4.677 4.340 0.000 0.000 0.259 43 L C -1.729 175.217 176.870 0.127 0.000 0.934 43 L CA -0.459 54.429 54.840 0.081 0.000 0.865 43 L CB 1.772 43.855 42.059 0.041 0.000 1.352 43 L HN 0.206 nan 8.230 nan 0.000 0.410 44 H N 4.464 123.509 119.070 -0.041 0.000 2.786 44 H HA 0.434 4.990 4.556 0.000 0.000 0.284 44 H C -1.893 173.352 175.328 -0.138 0.000 1.104 44 H CA -0.505 55.544 56.048 0.001 0.000 1.339 44 H CB 0.672 30.506 29.762 0.120 0.000 1.427 44 H HN 0.528 nan 8.280 nan 0.000 0.497 45 F N 5.237 124.888 119.950 -0.498 0.000 2.413 45 F HA 0.285 4.812 4.527 0.000 0.000 0.359 45 F C -0.396 174.939 175.800 -0.775 0.000 1.122 45 F CA -0.299 57.357 58.000 -0.574 0.000 1.160 45 F CB 0.277 39.031 39.000 -0.410 0.000 1.146 45 F HN 0.677 nan 8.300 nan 0.000 0.514 46 N N 7.977 125.971 118.700 -1.176 0.000 2.746 46 N HA 0.351 5.091 4.740 0.000 0.000 0.250 46 N C -2.989 171.922 175.510 -0.998 0.000 1.146 46 N CA -1.866 50.546 53.050 -1.064 0.000 0.828 46 N CB 1.239 39.208 38.487 -0.864 0.000 1.158 46 N HN 0.210 nan 8.380 nan 0.000 0.519 47 P HA 0.141 nan 4.420 nan 0.000 0.276 47 P C -1.049 175.908 177.300 -0.570 0.000 1.253 47 P CA 0.047 62.584 63.100 -0.938 0.000 0.766 47 P CB 0.485 31.279 31.700 -1.510 0.000 0.845 48 R N 3.703 124.005 120.500 -0.329 0.000 2.360 48 R HA 0.353 4.693 4.340 0.000 0.000 0.318 48 R C 0.082 176.182 176.300 -0.334 0.000 0.950 48 R CA -0.519 55.437 56.100 -0.239 0.000 0.837 48 R CB 0.768 30.962 30.300 -0.177 0.000 1.165 48 R HN 0.368 nan 8.270 nan 0.000 0.458 49 F N 0.685 120.630 119.950 -0.010 0.000 2.179 49 F HA -0.013 4.514 4.527 0.000 0.000 0.292 49 F C 0.848 176.588 175.800 -0.100 0.000 1.089 49 F CA 0.941 58.914 58.000 -0.044 0.000 1.295 49 F CB 0.395 39.451 39.000 0.093 0.000 1.041 49 F HN 0.412 nan 8.300 nan 0.000 0.487 50 D N -0.313 120.162 120.400 0.125 0.000 2.634 50 D HA 0.157 4.797 4.640 0.000 0.000 0.236 50 D C -1.707 174.603 176.300 0.017 0.000 1.323 50 D CA -0.177 53.846 54.000 0.037 0.000 0.884 50 D CB 0.527 41.357 40.800 0.050 0.000 1.496 50 D HN 0.057 nan 8.370 nan 0.000 0.525 51 C N 4.218 123.510 119.300 -0.013 0.000 2.551 51 C HA 0.504 4.964 4.460 0.000 0.000 0.332 51 C C 0.142 175.140 174.990 0.014 0.000 1.139 51 C CA -0.258 58.736 59.018 -0.040 0.000 1.328 51 C CB 0.222 27.957 27.740 -0.008 0.000 1.903 51 C HN 0.783 nan 8.230 nan 0.000 0.459 52 H N 3.509 122.556 119.070 -0.038 0.000 2.862 52 H HA -0.198 4.359 4.556 0.000 0.000 0.290 52 H C 1.450 176.747 175.328 -0.052 0.000 1.211 52 H CA 1.736 57.756 56.048 -0.047 0.000 1.140 52 H CB -1.290 28.431 29.762 -0.069 0.000 1.341 52 H HN 1.886 nan 8.280 nan 0.000 0.392 53 G N -0.386 108.433 108.800 0.031 0.000 2.205 53 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 53 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 53 G C 0.062 174.951 174.900 -0.019 0.000 0.980 53 G CA 0.463 45.566 45.100 0.005 0.000 0.632 53 G HN 0.515 nan 8.290 nan 0.000 0.533 54 D N 0.263 120.649 120.400 -0.024 0.000 2.255 54 D HA 0.520 5.161 4.640 0.000 0.000 0.249 54 D C 0.042 176.279 176.300 -0.104 0.000 1.078 54 D CA 0.124 54.080 54.000 -0.075 0.000 0.896 54 D CB 1.984 42.727 40.800 -0.096 0.000 1.194 54 D HN 0.121 nan 8.370 nan 0.000 0.429 55 V N 3.813 123.640 119.914 -0.145 0.000 2.443 55 V HA 0.162 4.282 4.120 0.000 0.000 0.293 55 V C -0.113 175.778 176.094 -0.338 0.000 1.021 55 V CA -0.953 61.243 62.300 -0.172 0.000 0.848 55 V CB 1.223 32.985 31.823 -0.102 0.000 0.998 55 V HN 0.562 nan 8.190 nan 0.000 0.424 56 N N 2.589 120.937 118.700 -0.587 0.000 2.696 56 N HA -0.149 4.592 4.740 0.000 0.000 0.256 56 N C -0.037 174.680 175.510 -1.321 0.000 1.031 56 N CA 1.291 53.522 53.050 -1.364 0.000 0.730 56 N CB -0.706 37.296 38.487 -0.809 0.000 0.894 56 N HN 0.815 nan 8.380 nan 0.000 0.544 57 T N -0.935 113.093 114.554 -0.876 0.000 2.952 57 T HA 0.440 4.791 4.350 0.000 0.000 0.305 57 T C 0.161 174.804 174.700 -0.094 0.000 1.064 57 T CA -0.576 61.353 62.100 -0.285 0.000 1.008 57 T CB 2.639 71.385 68.868 -0.203 0.000 1.078 57 T HN -0.075 nan 8.240 nan 0.000 0.459 58 V N 3.220 123.144 119.914 0.018 0.000 2.406 58 V HA 0.369 4.489 4.120 0.000 0.000 0.272 58 V C -0.003 175.888 176.094 -0.340 0.000 1.043 58 V CA -0.519 61.605 62.300 -0.293 0.000 0.915 58 V CB 1.195 32.732 31.823 -0.476 0.000 0.988 58 V HN 0.708 nan 8.190 nan 0.000 0.466 59 V N 4.912 124.563 119.914 -0.437 0.000 2.398 59 V HA 0.389 4.509 4.120 0.000 0.000 0.286 59 V C 0.005 175.834 176.094 -0.442 0.000 1.026 59 V CA -0.332 61.755 62.300 -0.354 0.000 0.868 59 V CB 1.569 33.206 31.823 -0.310 0.000 0.982 59 V HN 0.987 nan 8.190 nan 0.000 0.443 60 C N 4.874 123.967 119.300 -0.346 0.000 2.493 60 C HA 0.812 5.272 4.460 0.000 0.000 0.326 60 C C 0.169 174.919 174.990 -0.400 0.000 1.200 60 C CA -0.473 58.265 59.018 -0.467 0.000 1.739 60 C CB 1.430 28.843 27.740 -0.544 0.000 2.300 60 C HN 0.961 nan 8.230 nan 0.000 0.500 61 N N -0.074 118.359 118.700 -0.446 0.000 3.227 61 N HA 0.513 5.253 4.740 0.000 0.000 0.241 61 N C -1.182 174.405 175.510 0.128 0.000 1.480 61 N CA -0.166 52.844 53.050 -0.066 0.000 0.886 61 N CB 2.027 40.469 38.487 -0.076 0.000 1.406 61 N HN 0.790 nan 8.380 nan 0.000 0.514 62 S N -0.136 115.794 115.700 0.383 0.000 2.715 62 S HA 0.738 5.208 4.470 0.000 0.000 0.307 62 S C -0.959 173.853 174.600 0.352 0.000 1.119 62 S CA -0.750 57.672 58.200 0.371 0.000 0.937 62 S CB 2.584 66.008 63.200 0.374 0.000 1.150 62 S HN 0.563 nan 8.310 nan 0.000 0.521 63 K N 0.205 120.694 120.400 0.148 0.000 2.513 63 K HA 0.396 4.716 4.320 0.000 0.000 0.251 63 K C -1.960 174.589 176.600 -0.084 0.000 0.939 63 K CA -0.151 56.096 56.287 -0.067 0.000 0.793 63 K CB 2.051 34.306 32.500 -0.407 0.000 1.241 63 K HN 0.862 nan 8.250 nan 0.000 0.431 64 E N 3.520 123.664 120.200 -0.093 0.000 2.244 64 E HA 0.176 4.526 4.350 0.000 0.000 0.260 64 E C -1.169 175.366 176.600 -0.109 0.000 0.884 64 E CA -0.393 55.960 56.400 -0.079 0.000 0.777 64 E CB 0.776 30.457 29.700 -0.031 0.000 1.197 64 E HN 0.596 nan 8.360 nan 0.000 0.416 65 D N 3.847 124.175 120.400 -0.121 0.000 2.699 65 D HA -0.197 4.443 4.640 0.000 0.000 0.239 65 D C 0.698 176.905 176.300 -0.155 0.000 1.136 65 D CA 1.656 55.583 54.000 -0.121 0.000 0.668 65 D CB -1.382 39.368 40.800 -0.084 0.000 1.060 65 D HN 0.999 nan 8.370 nan 0.000 0.429 66 G N -1.338 107.328 108.800 -0.224 0.000 2.162 66 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 66 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 66 G C 0.380 175.083 174.900 -0.329 0.000 0.976 66 G CA 0.639 45.569 45.100 -0.283 0.000 0.655 66 G HN 0.567 nan 8.290 nan 0.000 0.533 67 T N 0.396 114.784 114.554 -0.276 0.000 2.786 67 T HA 0.465 4.815 4.350 0.000 0.000 0.283 67 T C 0.132 174.742 174.700 -0.150 0.000 0.992 67 T CA -0.472 61.505 62.100 -0.204 0.000 0.954 67 T CB 0.814 69.632 68.868 -0.083 0.000 0.934 67 T HN 0.331 nan 8.240 nan 0.000 0.440 68 W N 1.986 123.254 121.300 -0.054 0.000 2.170 68 W HA 0.426 5.086 4.660 0.000 0.000 0.342 68 W C 1.285 177.794 176.519 -0.017 0.000 1.294 68 W CA -0.499 56.814 57.345 -0.052 0.000 1.246 68 W CB 0.473 29.886 29.460 -0.078 0.000 1.156 68 W HN 0.867 nan 8.180 nan 0.000 0.572 69 G N 0.829 109.831 108.800 0.336 0.000 2.574 69 G HA2 0.306 4.266 3.960 0.000 0.000 0.248 69 G HA3 0.306 4.266 3.960 0.000 0.000 0.248 69 G C -0.827 174.173 174.900 0.167 0.000 1.422 69 G CA -0.769 44.455 45.100 0.207 0.000 1.051 69 G HN 0.569 nan 8.290 nan 0.000 0.560 70 E N 0.557 120.835 120.200 0.130 0.000 2.229 70 E HA 0.245 4.596 4.350 0.000 0.000 0.283 70 E C -0.693 175.962 176.600 0.092 0.000 1.030 70 E CA -0.308 56.143 56.400 0.085 0.000 0.836 70 E CB 1.382 31.120 29.700 0.063 0.000 1.068 70 E HN 0.392 nan 8.360 nan 0.000 0.401 71 E N 2.348 122.557 120.200 0.016 0.000 2.452 71 E HA -0.049 4.301 4.350 0.000 0.000 0.261 71 E C -0.667 175.951 176.600 0.030 0.000 0.987 71 E CA 0.343 56.726 56.400 -0.029 0.000 0.926 71 E CB 0.511 30.142 29.700 -0.115 0.000 0.934 71 E HN 0.439 nan 8.360 nan 0.000 0.452 72 D N 2.849 123.278 120.400 0.048 0.000 2.462 72 D HA 0.138 4.778 4.640 0.000 0.000 0.245 72 D C -0.965 175.343 176.300 0.014 0.000 1.122 72 D CA -0.604 53.456 54.000 0.099 0.000 0.864 72 D CB 0.476 41.457 40.800 0.302 0.000 1.098 72 D HN 0.186 nan 8.370 nan 0.000 0.541 73 R N 3.317 123.818 120.500 0.003 0.000 2.265 73 R HA 0.297 4.637 4.340 0.000 0.000 0.314 73 R C 0.321 176.641 176.300 0.034 0.000 1.053 73 R CA -0.752 55.334 56.100 -0.023 0.000 0.931 73 R CB 1.069 31.347 30.300 -0.035 0.000 1.024 73 R HN 0.197 nan 8.270 nan 0.000 0.457 74 K N 1.517 121.945 120.400 0.047 0.000 2.098 74 K HA 0.223 4.543 4.320 0.000 0.000 0.257 74 K C 0.754 177.448 176.600 0.157 0.000 0.999 74 K CA -0.293 56.087 56.287 0.155 0.000 0.924 74 K CB 1.227 33.890 32.500 0.271 0.000 1.028 74 K HN 0.632 nan 8.250 nan 0.000 0.466 75 A N 1.473 124.396 122.820 0.171 0.000 1.970 75 A HA -0.049 4.271 4.320 0.000 0.000 0.216 75 A C 0.282 177.956 177.584 0.150 0.000 1.170 75 A CA 1.101 53.213 52.037 0.124 0.000 0.645 75 A CB -0.036 19.015 19.000 0.086 0.000 0.816 75 A HN 0.682 nan 8.150 nan 0.000 0.447 76 D N -1.870 118.661 120.400 0.218 0.000 2.181 76 D HA 0.472 5.112 4.640 0.000 0.000 0.248 76 D C -1.574 174.932 176.300 0.344 0.000 1.020 76 D CA -0.021 54.101 54.000 0.204 0.000 0.891 76 D CB 1.569 42.401 40.800 0.053 0.000 1.187 76 D HN 0.148 nan 8.370 nan 0.000 0.443 77 F N 2.888 122.884 119.950 0.077 0.000 2.810 77 F HA 0.229 4.756 4.527 0.000 0.000 0.373 77 F C -1.974 173.801 175.800 -0.042 0.000 1.174 77 F CA -1.722 56.312 58.000 0.057 0.000 1.141 77 F CB 1.744 40.764 39.000 0.033 0.000 1.420 77 F HN 0.067 nan 8.300 nan 0.000 0.518 78 P HA 0.128 nan 4.420 nan 0.000 0.257 78 P C -0.654 176.292 177.300 -0.590 0.000 1.325 78 P CA 0.342 63.141 63.100 -0.501 0.000 0.850 78 P CB -0.186 31.193 31.700 -0.534 0.000 1.324 79 F N 0.047 119.774 119.950 -0.371 0.000 2.470 79 F HA 0.577 5.104 4.527 0.000 0.000 0.329 79 F C 0.841 176.818 175.800 0.296 0.000 1.072 79 F CA -0.695 57.241 58.000 -0.106 0.000 0.989 79 F CB 1.361 40.216 39.000 -0.242 0.000 1.193 79 F HN -0.262 nan 8.300 nan 0.000 0.481 80 Q N 0.583 120.752 119.800 0.614 0.000 2.416 80 Q HA 0.320 4.660 4.340 0.000 0.000 0.281 80 Q C -1.409 174.785 176.000 0.324 0.000 1.067 80 Q CA -1.208 54.919 55.803 0.540 0.000 0.809 80 Q CB 2.955 31.869 28.738 0.293 0.000 1.418 80 Q HN 0.592 nan 8.270 nan 0.000 0.411 81 Q N -0.186 119.626 119.800 0.020 0.000 2.337 81 Q HA 0.313 4.653 4.340 0.000 0.000 0.270 81 Q C 0.772 176.734 176.000 -0.064 0.000 1.002 81 Q CA 1.159 56.824 55.803 -0.230 0.000 0.888 81 Q CB 0.466 28.984 28.738 -0.367 0.000 1.222 81 Q HN 0.974 nan 8.270 nan 0.000 0.400 82 G N 2.273 111.031 108.800 -0.071 0.000 2.176 82 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 82 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 82 G C -0.376 174.516 174.900 -0.014 0.000 0.979 82 G CA -0.050 45.020 45.100 -0.051 0.000 0.641 82 G HN 0.628 nan 8.290 nan 0.000 0.530 83 D N 1.171 121.597 120.400 0.043 0.000 2.390 83 D HA 0.433 5.073 4.640 0.000 0.000 0.249 83 D C 0.627 176.963 176.300 0.059 0.000 1.144 83 D CA 0.336 54.388 54.000 0.086 0.000 0.880 83 D CB 0.598 41.511 40.800 0.188 0.000 1.182 83 D HN 0.292 nan 8.370 nan 0.000 0.451 84 K N 1.808 122.231 120.400 0.039 0.000 2.253 84 K HA 0.430 4.750 4.320 0.000 0.000 0.277 84 K C -0.342 176.304 176.600 0.078 0.000 1.053 84 K CA -0.714 55.579 56.287 0.011 0.000 0.892 84 K CB 1.190 33.679 32.500 -0.018 0.000 1.102 84 K HN 0.266 nan 8.250 nan 0.000 0.469 85 V N -0.700 119.289 119.914 0.125 0.000 3.167 85 V HA 0.553 4.673 4.120 0.000 0.000 0.310 85 V C -1.047 175.167 176.094 0.199 0.000 1.207 85 V CA -1.006 61.411 62.300 0.196 0.000 1.059 85 V CB 2.095 34.118 31.823 0.334 0.000 1.079 85 V HN 0.805 nan 8.190 nan 0.000 0.446 86 E N 0.729 121.034 120.200 0.174 0.000 2.241 86 E HA 0.637 4.987 4.350 0.000 0.000 0.263 86 E C -1.738 174.938 176.600 0.127 0.000 0.882 86 E CA -0.745 55.733 56.400 0.131 0.000 0.769 86 E CB 1.985 31.727 29.700 0.069 0.000 1.185 86 E HN 0.771 nan 8.360 nan 0.000 0.415 87 I N 4.332 124.962 120.570 0.101 0.000 2.330 87 I HA 0.324 4.494 4.170 0.000 0.000 0.289 87 I C -0.605 175.503 176.117 -0.015 0.000 1.001 87 I CA -0.736 60.590 61.300 0.044 0.000 1.193 87 I CB 1.258 39.259 38.000 0.001 0.000 1.345 87 I HN 0.509 nan 8.210 nan 0.000 0.461 88 C N 7.365 126.653 119.300 -0.020 0.000 2.295 88 C HA 0.633 5.093 4.460 0.000 0.000 0.331 88 C C 0.182 175.154 174.990 -0.030 0.000 1.280 88 C CA -0.635 58.372 59.018 -0.019 0.000 1.746 88 C CB -0.076 27.663 27.740 -0.002 0.000 2.328 88 C HN 0.549 nan 8.230 nan 0.000 0.521 89 I N 3.489 124.056 120.570 -0.005 0.000 2.509 89 I HA 0.600 4.770 4.170 0.000 0.000 0.293 89 I C 0.087 176.265 176.117 0.102 0.000 1.020 89 I CA 0.258 61.573 61.300 0.025 0.000 1.088 89 I CB 1.847 39.853 38.000 0.010 0.000 1.267 89 I HN 0.788 nan 8.210 nan 0.000 0.430 90 S N 4.940 120.723 115.700 0.138 0.000 2.607 90 S HA 0.879 5.349 4.470 0.000 0.000 0.273 90 S C -0.898 173.866 174.600 0.273 0.000 1.148 90 S CA -0.750 57.555 58.200 0.174 0.000 0.833 90 S CB 2.504 65.744 63.200 0.067 0.000 1.130 90 S HN 0.633 nan 8.310 nan 0.000 0.470 91 F N -0.964 119.015 119.950 0.049 0.000 2.779 91 F HA 0.905 5.433 4.527 0.000 0.000 0.316 91 F C -1.970 173.857 175.800 0.045 0.000 1.164 91 F CA -0.837 57.196 58.000 0.055 0.000 0.924 91 F CB 0.563 39.604 39.000 0.069 0.000 1.348 91 F HN 0.819 nan 8.300 nan 0.000 0.467 92 D N -0.130 120.278 120.400 0.013 0.000 2.643 92 D HA 0.550 5.190 4.640 0.000 0.000 0.283 92 D C 0.359 176.765 176.300 0.177 0.000 1.242 92 D CA -0.366 53.584 54.000 -0.083 0.000 0.863 92 D CB 1.143 41.904 40.800 -0.066 0.000 1.382 92 D HN 0.796 nan 8.370 nan 0.000 0.444 93 A N -0.097 122.791 122.820 0.112 0.000 2.032 93 A HA 0.070 4.390 4.320 0.000 0.000 0.221 93 A C 1.997 179.646 177.584 0.107 0.000 1.165 93 A CA 2.555 54.672 52.037 0.133 0.000 0.645 93 A CB -1.188 17.857 19.000 0.076 0.000 0.807 93 A HN 0.726 nan 8.150 nan 0.000 0.453 94 A N -0.807 122.062 122.820 0.081 0.000 1.997 94 A HA 0.335 4.655 4.320 0.000 0.000 0.212 94 A C 0.802 178.423 177.584 0.061 0.000 1.178 94 A CA 1.082 53.152 52.037 0.055 0.000 0.698 94 A CB -0.027 18.992 19.000 0.032 0.000 0.842 94 A HN 0.758 nan 8.150 nan 0.000 0.458 95 E N -2.171 118.093 120.200 0.106 0.000 2.437 95 E HA 0.580 4.930 4.350 0.000 0.000 0.280 95 E C -1.675 175.048 176.600 0.204 0.000 1.044 95 E CA -0.992 55.480 56.400 0.120 0.000 0.826 95 E CB 1.463 31.215 29.700 0.088 0.000 1.358 95 E HN -0.068 nan 8.360 nan 0.000 0.459 96 V N 0.850 120.902 119.914 0.230 0.000 2.555 96 V HA 0.483 4.603 4.120 0.000 0.000 0.302 96 V C -0.634 175.587 176.094 0.211 0.000 1.038 96 V CA -0.871 61.586 62.300 0.261 0.000 0.887 96 V CB 1.489 33.478 31.823 0.277 0.000 0.991 96 V HN 0.559 nan 8.190 nan 0.000 0.434 97 K N 3.195 123.695 120.400 0.166 0.000 2.345 97 K HA 0.771 5.092 4.320 0.000 0.000 0.255 97 K C -1.554 175.087 176.600 0.068 0.000 0.934 97 K CA -0.777 55.581 56.287 0.118 0.000 0.801 97 K CB 2.656 35.206 32.500 0.085 0.000 1.137 97 K HN 0.394 nan 8.250 nan 0.000 0.424 98 V N 3.535 123.483 119.914 0.058 0.000 2.349 98 V HA 0.232 4.352 4.120 0.000 0.000 0.284 98 V C -0.584 175.534 176.094 0.041 0.000 1.014 98 V CA -0.893 61.378 62.300 -0.048 0.000 0.826 98 V CB 1.104 32.754 31.823 -0.290 0.000 1.009 98 V HN 0.649 nan 8.190 nan 0.000 0.431 99 K N 3.726 124.126 120.400 -0.000 0.000 2.211 99 K HA 0.727 5.047 4.320 0.000 0.000 0.275 99 K C -0.937 175.682 176.600 0.032 0.000 1.024 99 K CA -0.508 55.784 56.287 0.007 0.000 0.887 99 K CB 2.220 34.717 32.500 -0.004 0.000 1.084 99 K HN 0.428 nan 8.250 nan 0.000 0.463 100 V N 4.895 124.832 119.914 0.038 0.000 2.555 100 V HA 0.179 4.300 4.120 0.000 0.000 0.302 100 V C -1.362 174.724 176.094 -0.012 0.000 1.038 100 V CA -1.711 60.627 62.300 0.063 0.000 0.887 100 V CB 1.702 33.587 31.823 0.103 0.000 0.991 100 V HN 0.723 nan 8.190 nan 0.000 0.434 101 P HA -0.174 nan 4.420 nan 0.000 0.217 101 P C 0.487 177.754 177.300 -0.056 0.000 1.148 101 P CA 1.154 64.243 63.100 -0.020 0.000 0.834 101 P CB 0.752 32.453 31.700 0.002 0.000 0.783 105 E N 1.526 121.467 120.200 -0.431 0.000 2.176 105 E HA 0.670 5.021 4.350 0.000 0.000 0.267 105 E C -1.858 174.523 176.600 -0.365 0.000 0.893 105 E CA -0.445 55.785 56.400 -0.283 0.000 0.761 105 E CB 1.273 30.896 29.700 -0.128 0.000 1.133 105 E HN 0.458 nan 8.360 nan 0.000 0.409 106 F N 2.115 122.087 119.950 0.038 0.000 2.432 106 F HA 0.406 4.933 4.527 0.000 0.000 0.329 106 F C 0.479 176.335 175.800 0.093 0.000 1.076 106 F CA -0.575 57.479 58.000 0.090 0.000 1.018 106 F CB 1.492 40.592 39.000 0.167 0.000 1.201 106 F HN 0.361 nan 8.300 nan 0.000 0.489 107 E N 1.532 121.923 120.200 0.318 0.000 2.266 107 E HA 0.505 4.856 4.350 0.000 0.000 0.268 107 E C -1.813 174.996 176.600 0.348 0.000 0.879 107 E CA -0.830 55.722 56.400 0.254 0.000 0.762 107 E CB 2.926 32.719 29.700 0.154 0.000 1.199 107 E HN 0.421 nan 8.360 nan 0.000 0.422 108 F N 3.502 123.525 119.950 0.120 0.000 2.581 108 F HA 0.389 4.916 4.527 0.000 0.000 0.311 108 F C -2.612 173.241 175.800 0.090 0.000 1.113 108 F CA -2.255 55.808 58.000 0.105 0.000 0.935 108 F CB 1.853 40.919 39.000 0.110 0.000 1.232 108 F HN 0.202 nan 8.300 nan 0.000 0.445 109 P HA 0.042 nan 4.420 nan 0.000 0.271 109 P C -0.847 176.323 177.300 -0.218 0.000 1.218 109 P CA -0.162 62.776 63.100 -0.270 0.000 0.780 109 P CB 0.755 32.272 31.700 -0.306 0.000 0.901 110 N N 2.730 121.410 118.700 -0.033 0.000 2.739 110 N HA 0.037 4.777 4.740 0.000 0.000 0.266 110 N C 1.206 176.714 175.510 -0.004 0.000 1.168 110 N CA -0.008 53.068 53.050 0.043 0.000 1.055 110 N CB -0.290 38.263 38.487 0.111 0.000 1.393 110 N HN 0.249 nan 8.380 nan 0.000 0.514 111 R N 1.543 122.020 120.500 -0.039 0.000 2.091 111 R HA -0.041 4.299 4.340 0.000 0.000 0.238 111 R C 1.382 177.687 176.300 0.008 0.000 1.136 111 R CA 1.185 57.265 56.100 -0.033 0.000 0.959 111 R CB 0.055 30.340 30.300 -0.025 0.000 0.856 111 R HN 0.477 nan 8.270 nan 0.000 0.437 112 L N -0.500 120.741 121.223 0.031 0.000 2.554 112 L HA 0.176 4.516 4.340 0.000 0.000 0.226 112 L C 1.088 177.974 176.870 0.026 0.000 1.137 112 L CA 0.386 55.241 54.840 0.025 0.000 0.863 112 L CB -0.152 41.921 42.059 0.023 0.000 0.985 112 L HN 0.441 nan 8.230 nan 0.000 0.451 113 G N 1.211 110.033 108.800 0.038 0.000 2.221 113 G HA2 -0.348 3.612 3.960 0.000 0.000 0.265 113 G HA3 -0.348 3.612 3.960 0.000 0.000 0.265 113 G C 0.209 175.149 174.900 0.066 0.000 1.041 113 G CA 0.199 45.331 45.100 0.053 0.000 0.807 113 G HN 0.325 nan 8.290 nan 0.000 0.502 114 M N 0.092 119.725 119.600 0.055 0.000 2.219 114 M HA 0.320 4.801 4.480 0.000 0.000 0.353 114 M C 0.886 177.273 176.300 0.145 0.000 1.304 114 M CA 0.121 55.442 55.300 0.035 0.000 1.115 114 M CB 0.407 32.968 32.600 -0.064 0.000 1.664 114 M HN 0.061 nan 8.290 nan 0.000 0.459 115 E N 3.813 124.120 120.200 0.178 0.000 2.501 115 E HA 0.145 4.495 4.350 0.000 0.000 0.201 115 E C -0.900 175.953 176.600 0.422 0.000 1.016 115 E CA 0.239 56.835 56.400 0.326 0.000 0.920 115 E CB 0.125 29.929 29.700 0.174 0.000 1.023 115 E HN 0.654 nan 8.360 nan 0.000 0.474 116 K N -0.754 119.815 120.400 0.282 0.000 2.598 116 K HA 0.425 4.745 4.320 0.000 0.000 0.271 116 K C -1.290 175.323 176.600 0.022 0.000 0.947 116 K CA -0.571 55.886 56.287 0.283 0.000 0.854 116 K CB 0.776 33.384 32.500 0.179 0.000 1.401 116 K HN -0.169 nan 8.250 nan 0.000 0.415 117 I N 3.001 123.595 120.570 0.040 0.000 2.321 117 I HA 0.200 4.370 4.170 0.000 0.000 0.291 117 I C 0.337 176.487 176.117 0.056 0.000 0.998 117 I CA -0.427 60.860 61.300 -0.021 0.000 1.227 117 I CB 1.817 39.800 38.000 -0.027 0.000 1.368 117 I HN 0.736 nan 8.210 nan 0.000 0.466 118 Q N 4.645 124.485 119.800 0.068 0.000 2.280 118 Q HA 0.165 4.505 4.340 0.000 0.000 0.228 118 Q C -0.832 175.262 176.000 0.157 0.000 0.857 118 Q CA 0.097 55.952 55.803 0.086 0.000 0.939 118 Q CB 1.265 30.045 28.738 0.069 0.000 1.114 118 Q HN 0.622 nan 8.270 nan 0.000 0.514 119 Y N 0.487 120.792 120.300 0.008 0.000 2.442 119 Y HA 0.576 5.126 4.550 0.000 0.000 0.344 119 Y C -1.906 174.018 175.900 0.040 0.000 0.976 119 Y CA -1.416 56.697 58.100 0.022 0.000 1.040 119 Y CB 1.566 40.030 38.460 0.008 0.000 1.228 119 Y HN -0.038 nan 8.280 nan 0.000 0.451 120 L N 5.262 126.231 121.223 -0.423 0.000 2.464 120 L HA 0.972 5.312 4.340 0.000 0.000 0.266 120 L C -1.830 174.745 176.870 -0.492 0.000 0.965 120 L CA -0.293 54.374 54.840 -0.288 0.000 0.833 120 L CB 1.974 44.000 42.059 -0.056 0.000 1.296 120 L HN 0.778 nan 8.230 nan 0.000 0.405 121 A N 4.230 126.864 122.820 -0.310 0.000 2.488 121 A HA 0.819 5.139 4.320 0.000 0.000 0.298 121 A C -1.791 175.786 177.584 -0.012 0.000 1.044 121 A CA -0.546 51.377 52.037 -0.189 0.000 0.693 121 A CB 1.944 20.846 19.000 -0.163 0.000 1.272 121 A HN 0.475 nan 8.150 nan 0.000 0.402 122 V N 2.183 122.114 119.914 0.028 0.000 2.459 122 V HA 0.598 4.718 4.120 0.000 0.000 0.295 122 V C -0.190 175.976 176.094 0.120 0.000 1.029 122 V CA -0.299 62.049 62.300 0.079 0.000 0.874 122 V CB 1.506 33.393 31.823 0.107 0.000 0.985 122 V HN 1.014 nan 8.190 nan 0.000 0.438 123 E N 2.004 122.295 120.200 0.153 0.000 2.416 123 E HA 0.778 5.128 4.350 0.000 0.000 0.273 123 E C 0.099 176.825 176.600 0.209 0.000 0.935 123 E CA -0.253 56.245 56.400 0.164 0.000 0.784 123 E CB 2.467 32.264 29.700 0.162 0.000 1.301 123 E HN 1.059 nan 8.360 nan 0.000 0.454 124 G N 1.180 110.091 108.800 0.185 0.000 2.545 124 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 124 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 124 G C -1.031 173.993 174.900 0.206 0.000 1.314 124 G CA -0.471 44.753 45.100 0.207 0.000 0.906 124 G HN 0.609 nan 8.290 nan 0.000 0.563 125 D N 0.728 121.267 120.400 0.231 0.000 2.801 125 D HA 0.411 5.051 4.640 0.000 0.000 0.232 125 D C -0.452 175.926 176.300 0.131 0.000 1.128 125 D CA 0.761 54.853 54.000 0.153 0.000 1.003 125 D CB -0.144 40.735 40.800 0.131 0.000 1.110 125 D HN 0.330 nan 8.370 nan 0.000 0.477 126 F N 0.770 120.659 119.950 -0.102 0.000 2.573 126 F HA 0.270 4.797 4.527 0.000 0.000 0.316 126 F C -0.787 174.925 175.800 -0.146 0.000 1.148 126 F CA -0.987 56.854 58.000 -0.266 0.000 0.940 126 F CB 1.549 40.264 39.000 -0.475 0.000 1.214 126 F HN -0.340 nan 8.300 nan 0.000 0.448 127 K N 5.693 125.743 120.400 -0.584 0.000 2.263 127 K HA 0.529 4.849 4.320 0.000 0.000 0.272 127 K C -1.039 175.258 176.600 -0.505 0.000 1.033 127 K CA -0.801 55.259 56.287 -0.378 0.000 0.884 127 K CB 1.868 34.193 32.500 -0.292 0.000 1.107 127 K HN 0.379 nan 8.250 nan 0.000 0.460 128 V N 4.444 124.245 119.914 -0.188 0.000 2.555 128 V HA 0.041 4.161 4.120 0.000 0.000 0.286 128 V C 0.897 176.933 176.094 -0.098 0.000 1.044 128 V CA -0.089 62.163 62.300 -0.079 0.000 1.026 128 V CB 1.041 32.912 31.823 0.081 0.000 0.981 128 V HN 0.719 nan 8.190 nan 0.000 0.480 129 K N 2.807 123.151 120.400 -0.094 0.000 2.350 129 K HA 0.545 4.865 4.320 0.000 0.000 0.196 129 K C 0.362 176.938 176.600 -0.040 0.000 1.084 129 K CA 0.865 57.106 56.287 -0.075 0.000 0.967 129 K CB 0.814 33.260 32.500 -0.091 0.000 0.950 129 K HN 0.768 nan 8.250 nan 0.000 0.512 130 A N 0.654 123.458 122.820 -0.027 0.000 2.608 130 A HA 0.711 5.031 4.320 0.000 0.000 0.292 130 A C -1.577 175.972 177.584 -0.059 0.000 1.066 130 A CA -0.685 51.330 52.037 -0.037 0.000 0.676 130 A CB 1.048 20.022 19.000 -0.042 0.000 1.277 130 A HN 0.061 nan 8.150 nan 0.000 0.413 131 I N 1.355 121.852 120.570 -0.120 0.000 2.468 131 I HA 0.359 4.529 4.170 0.000 0.000 0.285 131 I C -0.469 175.364 176.117 -0.474 0.000 1.039 131 I CA -0.347 60.792 61.300 -0.268 0.000 1.074 131 I CB 2.171 40.038 38.000 -0.222 0.000 1.228 131 I HN 0.615 nan 8.210 nan 0.000 0.436 132 K N 5.641 125.718 120.400 -0.537 0.000 2.267 132 K HA 0.713 5.033 4.320 0.000 0.000 0.246 132 K C -1.451 174.719 176.600 -0.717 0.000 0.954 132 K CA -0.678 55.318 56.287 -0.485 0.000 0.824 132 K CB 2.218 34.603 32.500 -0.191 0.000 1.167 132 K HN 0.234 nan 8.250 nan 0.000 0.431 133 F N 0.726 120.691 119.950 0.025 0.000 2.496 133 F HA 0.346 4.874 4.527 0.000 0.000 0.341 133 F C 0.004 175.817 175.800 0.023 0.000 1.134 133 F CA -0.579 57.438 58.000 0.028 0.000 0.968 133 F CB 1.785 40.802 39.000 0.028 0.000 1.205 133 F HN 0.355 nan 8.300 nan 0.000 0.436 134 S N 0.000 115.788 115.700 0.147 0.000 2.498 134 S HA 0.000 4.470 4.470 0.000 0.000 0.327 134 S CA 0.000 58.254 58.200 0.090 0.000 1.107 134 S CB 0.000 63.227 63.200 0.045 0.000 0.593 134 S HN 0.000 nan 8.310 nan 0.000 0.517