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 1jyo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQAHQDIIAN IGEKLGLPLT FDDNNQCLLL LDSDIFTSIE AKDDIWLLNG DATA SEQUENCE MIIPLSPVCG DSIWRQIMVI NGELAANNEG TLAYIDAAET LLLIHAITDL DATA SEQUENCE TNTYHIISQL ESFVNQQEAL KNILQEYAKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.950 176.870 0.134 0.000 1.165 1 L CA 0.000 54.927 54.840 0.145 0.000 0.813 1 L CB 0.000 42.110 42.059 0.086 0.000 0.961 2 Q N 1.365 121.208 119.800 0.072 0.000 2.170 2 Q HA -0.032 4.308 4.340 0.000 0.000 0.203 2 Q C 1.817 177.863 176.000 0.076 0.000 0.976 2 Q CA 2.400 58.246 55.803 0.072 0.000 0.858 2 Q CB -0.094 28.667 28.738 0.039 0.000 0.907 2 Q HN 0.550 nan 8.270 nan 0.000 0.433 3 A N -0.573 122.257 122.820 0.017 0.000 1.968 3 A HA -0.159 4.161 4.320 0.000 0.000 0.217 3 A C 1.827 179.457 177.584 0.077 0.000 1.169 3 A CA 1.368 53.396 52.037 -0.014 0.000 0.638 3 A CB -0.733 18.192 19.000 -0.125 0.000 0.812 3 A HN 0.483 nan 8.150 nan 0.000 0.446 4 H N -0.211 118.984 119.070 0.207 0.000 2.357 4 H HA -0.056 4.500 4.556 0.000 0.000 0.301 4 H C 2.186 177.814 175.328 0.500 0.000 1.082 4 H CA 1.597 57.884 56.048 0.398 0.000 1.342 4 H CB -0.163 29.733 29.762 0.224 0.000 1.389 4 H HN 0.497 nan 8.280 nan 0.000 0.511 5 Q N 0.635 120.712 119.800 0.462 0.000 2.084 5 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 5 Q C 1.706 177.835 176.000 0.214 0.000 0.978 5 Q CA 0.994 56.993 55.803 0.327 0.000 0.844 5 Q CB -0.126 28.738 28.738 0.211 0.000 0.898 5 Q HN 0.530 nan 8.270 nan 0.000 0.426 6 D N 0.386 120.894 120.400 0.180 0.000 2.144 6 D HA -0.069 4.571 4.640 0.000 0.000 0.200 6 D C 2.054 178.435 176.300 0.135 0.000 0.978 6 D CA 0.659 54.729 54.000 0.117 0.000 0.833 6 D CB -0.083 40.763 40.800 0.076 0.000 0.961 6 D HN 0.258 nan 8.370 nan 0.000 0.470 7 I N 0.715 121.418 120.570 0.221 0.000 2.163 7 I HA -0.183 3.987 4.170 0.000 0.000 0.240 7 I C 2.535 178.830 176.117 0.297 0.000 1.081 7 I CA 0.642 62.079 61.300 0.229 0.000 1.353 7 I CB -0.051 38.112 38.000 0.272 0.000 1.054 7 I HN -0.078 nan 8.210 nan 0.000 0.407 8 I N 0.607 121.431 120.570 0.424 0.000 2.614 8 I HA -0.239 3.932 4.170 0.000 0.000 0.258 8 I C 2.575 178.713 176.117 0.035 0.000 1.189 8 I CA 0.996 62.424 61.300 0.214 0.000 1.462 8 I CB -0.009 37.817 38.000 -0.290 0.000 1.092 8 I HN 0.184 nan 8.210 nan 0.000 0.442 9 A N 0.782 123.628 122.820 0.043 0.000 1.898 9 A HA -0.200 4.120 4.320 0.000 0.000 0.216 9 A C 2.004 179.590 177.584 0.004 0.000 1.181 9 A CA 1.686 53.726 52.037 0.006 0.000 0.620 9 A CB -0.649 18.364 19.000 0.022 0.000 0.819 9 A HN 0.472 nan 8.150 nan 0.000 0.442 10 N N 0.362 119.073 118.700 0.019 0.000 2.120 10 N HA -0.122 4.618 4.740 0.000 0.000 0.188 10 N C 1.631 177.113 175.510 -0.048 0.000 1.024 10 N CA 1.456 54.496 53.050 -0.017 0.000 0.852 10 N CB -0.372 38.103 38.487 -0.019 0.000 1.003 10 N HN 0.356 nan 8.380 nan 0.000 0.424 11 I N 1.089 121.652 120.570 -0.011 0.000 2.163 11 I HA -0.148 4.022 4.170 0.000 0.000 0.243 11 I C 2.505 178.600 176.117 -0.038 0.000 1.085 11 I CA 1.108 62.394 61.300 -0.023 0.000 1.347 11 I CB -1.784 36.263 38.000 0.079 0.000 1.044 11 I HN 0.101 nan 8.210 nan 0.000 0.408 12 G N 0.385 109.167 108.800 -0.031 0.000 2.469 12 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 12 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 12 G C 1.604 176.483 174.900 -0.034 0.000 1.150 12 G CA 0.705 45.781 45.100 -0.040 0.000 0.763 12 G HN 0.436 nan 8.290 nan 0.000 0.561 13 E N 0.228 120.407 120.200 -0.035 0.000 2.058 13 E HA -0.147 4.204 4.350 0.000 0.000 0.194 13 E C 2.572 179.155 176.600 -0.029 0.000 0.997 13 E CA 1.099 57.482 56.400 -0.029 0.000 0.801 13 E CB 0.019 29.702 29.700 -0.029 0.000 0.746 13 E HN 0.211 nan 8.360 nan 0.000 0.450 14 K N 0.312 120.675 120.400 -0.062 0.000 2.211 14 K HA -0.076 4.244 4.320 0.000 0.000 0.203 14 K C 1.994 178.591 176.600 -0.004 0.000 1.050 14 K CA 0.797 57.052 56.287 -0.053 0.000 0.945 14 K CB -0.099 32.282 32.500 -0.197 0.000 0.732 14 K HN 0.255 nan 8.250 nan 0.000 0.451 15 L N -0.360 120.854 121.223 -0.015 0.000 2.567 15 L HA 0.144 4.484 4.340 0.000 0.000 0.225 15 L C 0.922 177.791 176.870 -0.002 0.000 1.119 15 L CA 0.424 55.264 54.840 -0.001 0.000 0.871 15 L CB -0.241 41.814 42.059 -0.006 0.000 1.036 15 L HN 0.351 nan 8.230 nan 0.000 0.459 16 G N 1.366 110.163 108.800 -0.006 0.000 2.137 16 G HA2 -0.211 3.749 3.960 0.000 0.000 0.237 16 G HA3 -0.211 3.749 3.960 0.000 0.000 0.237 16 G C -0.314 174.579 174.900 -0.012 0.000 1.002 16 G CA 0.289 45.386 45.100 -0.005 0.000 0.702 16 G HN 0.215 nan 8.290 nan 0.000 0.515 17 L N -3.081 118.130 121.223 -0.020 0.000 2.472 17 L HA 0.791 5.131 4.340 0.000 0.000 0.260 17 L C -2.653 174.195 176.870 -0.035 0.000 0.963 17 L CA -3.165 51.659 54.840 -0.026 0.000 0.829 17 L CB 1.058 43.099 42.059 -0.030 0.000 1.348 17 L HN -0.109 nan 8.230 nan 0.000 0.408 18 P HA 0.238 nan 4.420 nan 0.000 0.268 18 P C -0.679 176.582 177.300 -0.064 0.000 1.485 18 P CA 0.121 63.196 63.100 -0.041 0.000 1.102 18 P CB 0.308 31.991 31.700 -0.030 0.000 1.501 19 L N 2.544 123.715 121.223 -0.087 0.000 2.375 19 L HA 0.563 4.903 4.340 0.000 0.000 0.271 19 L C 1.070 177.826 176.870 -0.189 0.000 1.107 19 L CA 0.116 54.867 54.840 -0.148 0.000 0.806 19 L CB 1.268 43.221 42.059 -0.177 0.000 1.146 19 L HN 0.301 nan 8.230 nan 0.000 0.447 20 T N 1.446 115.848 114.554 -0.252 0.000 2.853 20 T HA 0.511 4.861 4.350 0.000 0.000 0.311 20 T C -1.147 173.351 174.700 -0.337 0.000 1.307 20 T CA -0.489 61.463 62.100 -0.247 0.000 1.019 20 T CB 0.867 69.681 68.868 -0.090 0.000 1.264 20 T HN 0.192 nan 8.240 nan 0.000 0.497 21 F N 2.868 122.768 119.950 -0.084 0.000 2.385 21 F HA 0.410 4.937 4.527 0.000 0.000 0.336 21 F C 1.119 176.875 175.800 -0.074 0.000 1.100 21 F CA -0.573 57.358 58.000 -0.116 0.000 1.116 21 F CB 1.137 40.053 39.000 -0.140 0.000 1.166 21 F HN 0.662 nan 8.300 nan 0.000 0.511 22 D N 0.413 120.891 120.400 0.131 0.000 2.478 22 D HA 0.026 4.666 4.640 0.000 0.000 0.274 22 D C 0.555 176.883 176.300 0.048 0.000 1.234 22 D CA -0.403 53.632 54.000 0.060 0.000 1.069 22 D CB 0.242 41.058 40.800 0.027 0.000 1.113 22 D HN 0.457 nan 8.370 nan 0.000 0.571 23 D N -0.871 119.542 120.400 0.022 0.000 2.311 23 D HA -0.130 4.510 4.640 0.000 0.000 0.212 23 D C 0.399 176.693 176.300 -0.010 0.000 0.972 23 D CA 0.811 54.816 54.000 0.008 0.000 0.887 23 D CB -0.115 40.687 40.800 0.003 0.000 0.915 23 D HN 0.336 nan 8.370 nan 0.000 0.497 24 N N 1.066 119.758 118.700 -0.013 0.000 2.279 24 N HA -0.007 4.733 4.740 0.000 0.000 0.226 24 N C -0.211 175.255 175.510 -0.073 0.000 1.126 24 N CA -0.102 52.926 53.050 -0.037 0.000 0.846 24 N CB 0.283 38.752 38.487 -0.029 0.000 1.050 24 N HN 0.074 nan 8.380 nan 0.000 0.502 25 N N 0.998 119.648 118.700 -0.084 0.000 2.725 25 N HA -0.195 4.545 4.740 0.000 0.000 0.249 25 N C -0.634 174.766 175.510 -0.183 0.000 1.103 25 N CA 0.944 53.851 53.050 -0.239 0.000 0.707 25 N CB -1.020 37.249 38.487 -0.364 0.000 1.043 25 N HN 0.549 nan 8.380 nan 0.000 0.553 26 Q N -0.436 119.402 119.800 0.063 0.000 2.387 26 Q HA 0.645 4.985 4.340 0.000 0.000 0.273 26 Q C -0.677 175.410 176.000 0.145 0.000 1.089 26 Q CA -0.614 55.255 55.803 0.111 0.000 0.824 26 Q CB 2.968 31.710 28.738 0.007 0.000 1.367 26 Q HN 0.343 nan 8.270 nan 0.000 0.443 27 C N 3.159 122.480 119.300 0.035 0.000 2.432 27 C HA 0.586 5.046 4.460 0.000 0.000 0.334 27 C C -1.218 173.730 174.990 -0.069 0.000 1.155 27 C CA -0.446 58.506 59.018 -0.110 0.000 1.335 27 C CB -0.359 27.160 27.740 -0.368 0.000 1.964 27 C HN 0.759 nan 8.230 nan 0.000 0.444 28 L N 6.238 127.441 121.223 -0.034 0.000 2.322 28 L HA 0.736 5.076 4.340 0.000 0.000 0.279 28 L C -0.434 176.442 176.870 0.010 0.000 1.036 28 L CA -0.507 54.340 54.840 0.011 0.000 0.807 28 L CB 1.359 43.442 42.059 0.039 0.000 1.226 28 L HN 0.546 nan 8.230 nan 0.000 0.433 29 L N 3.408 124.654 121.223 0.038 0.000 2.409 29 L HA 0.568 4.908 4.340 0.000 0.000 0.262 29 L C -1.172 175.696 176.870 -0.002 0.000 0.992 29 L CA -0.676 54.170 54.840 0.010 0.000 0.817 29 L CB 2.724 44.777 42.059 -0.011 0.000 1.350 29 L HN 0.357 nan 8.230 nan 0.000 0.411 30 L N 3.135 124.309 121.223 -0.083 0.000 2.349 30 L HA 0.640 4.980 4.340 0.000 0.000 0.278 30 L C -1.408 175.346 176.870 -0.193 0.000 0.996 30 L CA -0.038 54.643 54.840 -0.265 0.000 0.825 30 L CB 1.392 43.277 42.059 -0.291 0.000 1.243 30 L HN 0.409 nan 8.230 nan 0.000 0.412 31 L N 4.831 125.932 121.223 -0.204 0.000 2.329 31 L HA 0.498 4.838 4.340 0.000 0.000 0.279 31 L C 0.292 177.081 176.870 -0.135 0.000 1.014 31 L CA -0.846 53.921 54.840 -0.121 0.000 0.814 31 L CB 1.505 43.525 42.059 -0.065 0.000 1.257 31 L HN 0.615 nan 8.230 nan 0.000 0.424 32 D N 1.622 121.966 120.400 -0.094 0.000 3.061 32 D HA -0.283 4.357 4.640 0.000 0.000 0.220 32 D C 1.059 177.297 176.300 -0.103 0.000 1.184 32 D CA 1.668 55.620 54.000 -0.081 0.000 0.922 32 D CB -0.612 40.151 40.800 -0.062 0.000 1.119 32 D HN 0.964 nan 8.370 nan 0.000 0.400 33 S N -3.094 112.511 115.700 -0.157 0.000 2.417 33 S HA -0.252 4.218 4.470 0.000 0.000 0.260 33 S C 0.519 175.003 174.600 -0.193 0.000 1.333 33 S CA 1.454 59.566 58.200 -0.146 0.000 1.219 33 S CB -1.554 61.601 63.200 -0.076 0.000 1.510 33 S HN 0.373 nan 8.310 nan 0.000 0.656 34 D N -0.407 119.845 120.400 -0.246 0.000 2.475 34 D HA 0.347 4.988 4.640 0.000 0.000 0.306 34 D C -0.562 175.593 176.300 -0.242 0.000 1.304 34 D CA -0.101 53.772 54.000 -0.212 0.000 0.862 34 D CB 0.475 41.239 40.800 -0.060 0.000 1.306 34 D HN 0.478 nan 8.370 nan 0.000 0.494 35 I N 2.227 122.611 120.570 -0.310 0.000 2.328 35 I HA 0.305 4.475 4.170 0.000 0.000 0.287 35 I C -0.652 175.298 176.117 -0.278 0.000 1.012 35 I CA -0.418 60.779 61.300 -0.171 0.000 1.195 35 I CB 0.266 38.216 38.000 -0.083 0.000 1.350 35 I HN -0.075 nan 8.210 nan 0.000 0.464 36 F N 4.563 124.533 119.950 0.033 0.000 2.404 36 F HA 0.432 4.959 4.527 -0.000 0.000 0.354 36 F C 0.719 176.562 175.800 0.071 0.000 1.122 36 F CA -0.216 57.808 58.000 0.040 0.000 1.080 36 F CB 1.488 40.504 39.000 0.028 0.000 1.131 36 F HN 0.297 nan 8.300 nan 0.000 0.471 37 T N 1.558 116.238 114.554 0.210 0.000 2.893 37 T HA 0.501 4.852 4.350 0.000 0.000 0.293 37 T C -0.912 173.861 174.700 0.122 0.000 1.027 37 T CA -0.907 61.310 62.100 0.195 0.000 0.988 37 T CB 1.914 70.895 68.868 0.188 0.000 1.043 37 T HN 0.458 nan 8.240 nan 0.000 0.461 38 S N 1.763 117.518 115.700 0.090 0.000 2.526 38 S HA 0.787 5.257 4.470 0.000 0.000 0.293 38 S C -1.119 173.454 174.600 -0.046 0.000 1.092 38 S CA -0.770 57.443 58.200 0.021 0.000 0.980 38 S CB 0.449 63.667 63.200 0.030 0.000 1.048 38 S HN 0.585 nan 8.310 nan 0.000 0.483 39 I N 3.218 123.742 120.570 -0.076 0.000 2.465 39 I HA 0.488 4.658 4.170 0.000 0.000 0.291 39 I C -0.301 175.762 176.117 -0.090 0.000 1.014 39 I CA -0.489 60.733 61.300 -0.130 0.000 1.093 39 I CB 1.938 39.796 38.000 -0.237 0.000 1.267 39 I HN 0.651 nan 8.210 nan 0.000 0.431 40 E N 5.489 125.577 120.200 -0.187 0.000 2.241 40 E HA 0.618 4.969 4.350 0.000 0.000 0.263 40 E C -1.205 175.081 176.600 -0.523 0.000 0.882 40 E CA -0.802 55.428 56.400 -0.283 0.000 0.769 40 E CB 1.956 31.550 29.700 -0.176 0.000 1.185 40 E HN 0.735 nan 8.360 nan 0.000 0.415 41 A N 4.995 127.227 122.820 -0.981 0.000 2.404 41 A HA 0.294 4.614 4.320 0.000 0.000 0.273 41 A C -0.253 176.985 177.584 -0.578 0.000 1.144 41 A CA -0.123 51.258 52.037 -1.093 0.000 0.806 41 A CB 0.292 18.195 19.000 -1.827 0.000 1.080 41 A HN 0.548 nan 8.150 nan 0.000 0.509 42 K N 3.828 124.045 120.400 -0.305 0.000 2.690 42 K HA 0.357 4.677 4.320 0.000 0.000 0.243 42 K C -0.899 175.693 176.600 -0.013 0.000 0.982 42 K CA -0.518 55.687 56.287 -0.137 0.000 0.955 42 K CB 0.438 32.882 32.500 -0.093 0.000 1.185 42 K HN 0.896 nan 8.250 nan 0.000 0.467 43 D N 1.446 121.867 120.400 0.036 0.000 3.307 43 D HA -0.244 4.396 4.640 0.000 0.000 0.197 43 D C -0.141 176.283 176.300 0.207 0.000 1.363 43 D CA 1.347 55.408 54.000 0.103 0.000 1.100 43 D CB -0.212 40.616 40.800 0.047 0.000 0.616 43 D HN 0.754 nan 8.370 nan 0.000 0.719 44 D N 1.209 121.681 120.400 0.120 0.000 2.389 44 D HA 0.046 4.686 4.640 0.000 0.000 0.250 44 D C 0.935 177.307 176.300 0.121 0.000 1.136 44 D CA 0.699 54.770 54.000 0.119 0.000 0.945 44 D CB -0.596 40.230 40.800 0.044 0.000 0.890 44 D HN 0.413 nan 8.370 nan 0.000 0.525 45 I N -5.037 115.623 120.570 0.151 0.000 3.191 45 I HA 0.606 4.777 4.170 0.000 0.000 0.313 45 I C -1.573 174.704 176.117 0.265 0.000 1.193 45 I CA -1.174 60.200 61.300 0.123 0.000 0.968 45 I CB 1.938 39.966 38.000 0.047 0.000 1.262 45 I HN -0.356 nan 8.210 nan 0.000 0.456 46 W N 3.132 124.384 121.300 -0.079 0.000 2.587 46 W HA 0.622 5.282 4.660 0.000 0.000 0.324 46 W C -1.177 175.261 176.519 -0.134 0.000 1.040 46 W CA -0.948 56.330 57.345 -0.112 0.000 1.222 46 W CB 1.806 31.241 29.460 -0.042 0.000 1.381 46 W HN 0.192 nan 8.180 nan 0.000 0.483 47 L N 5.172 126.412 121.223 0.028 0.000 2.282 47 L HA 0.476 4.816 4.340 0.000 0.000 0.288 47 L C -0.213 176.597 176.870 -0.100 0.000 1.033 47 L CA -0.863 53.949 54.840 -0.045 0.000 0.807 47 L CB 0.707 42.736 42.059 -0.051 0.000 1.209 47 L HN 0.244 nan 8.230 nan 0.000 0.423 48 L N 4.333 125.439 121.223 -0.194 0.000 2.309 48 L HA 0.474 4.814 4.340 0.000 0.000 0.282 48 L C -0.305 176.405 176.870 -0.265 0.000 1.036 48 L CA -0.549 54.033 54.840 -0.430 0.000 0.806 48 L CB 1.422 42.834 42.059 -1.077 0.000 1.220 48 L HN 0.526 nan 8.230 nan 0.000 0.429 49 N N 1.494 120.155 118.700 -0.065 0.000 2.296 49 N HA 0.657 5.397 4.740 0.000 0.000 0.294 49 N C -0.553 175.176 175.510 0.366 0.000 1.033 49 N CA -0.423 52.743 53.050 0.194 0.000 0.839 49 N CB 2.430 40.979 38.487 0.103 0.000 1.395 49 N HN 0.727 nan 8.380 nan 0.000 0.479 50 G N 0.934 110.018 108.800 0.472 0.000 2.760 50 G HA2 0.352 4.312 3.960 0.000 0.000 0.285 50 G HA3 0.352 4.312 3.960 0.000 0.000 0.285 50 G C -0.423 174.589 174.900 0.186 0.000 1.496 50 G CA -0.594 44.716 45.100 0.350 0.000 1.026 50 G HN 0.500 nan 8.290 nan 0.000 0.536 51 M N 3.499 123.201 119.600 0.170 0.000 2.248 51 M HA 0.169 4.649 4.480 0.000 0.000 0.345 51 M C 0.179 176.540 176.300 0.101 0.000 1.243 51 M CA 0.109 55.479 55.300 0.118 0.000 1.090 51 M CB 0.393 33.053 32.600 0.101 0.000 1.683 51 M HN 0.400 nan 8.290 nan 0.000 0.450 52 I N 5.421 126.036 120.570 0.075 0.000 3.341 52 I HA 0.295 4.465 4.170 0.000 0.000 0.243 52 I C 0.690 176.840 176.117 0.056 0.000 1.094 52 I CA 0.899 62.233 61.300 0.057 0.000 1.507 52 I CB -0.343 37.689 38.000 0.053 0.000 1.441 52 I HN 0.780 nan 8.210 nan 0.000 0.465 53 I N -1.114 119.490 120.570 0.058 0.000 2.918 53 I HA 0.448 4.618 4.170 0.000 0.000 0.301 53 I C -3.085 173.061 176.117 0.049 0.000 1.312 53 I CA -1.918 59.410 61.300 0.048 0.000 1.007 53 I CB 2.500 40.528 38.000 0.046 0.000 1.281 53 I HN -0.164 nan 8.210 nan 0.000 0.440 54 P HA 0.320 nan 4.420 nan 0.000 0.276 54 P C -1.250 176.086 177.300 0.059 0.000 1.230 54 P CA -0.127 62.991 63.100 0.029 0.000 0.776 54 P CB 1.793 33.497 31.700 0.008 0.000 0.888 55 L N 2.463 123.754 121.223 0.114 0.000 2.436 55 L HA 0.430 4.770 4.340 0.000 0.000 0.268 55 L C -0.078 176.871 176.870 0.132 0.000 0.974 55 L CA -0.617 54.284 54.840 0.102 0.000 0.826 55 L CB 2.117 44.233 42.059 0.095 0.000 1.291 55 L HN 0.329 nan 8.230 nan 0.000 0.406 56 S N 5.804 121.507 115.700 0.005 0.000 2.546 56 S HA 0.238 4.708 4.470 0.000 0.000 0.290 56 S C -1.443 173.154 174.600 -0.005 0.000 1.290 56 S CA -0.445 57.764 58.200 0.015 0.000 1.069 56 S CB 0.548 63.724 63.200 -0.040 0.000 0.846 56 S HN 0.679 nan 8.310 nan 0.000 0.495 57 P HA -0.013 nan 4.420 nan 0.000 0.230 57 P C 0.598 178.027 177.300 0.215 0.000 1.158 57 P CA 0.767 63.997 63.100 0.216 0.000 0.769 57 P CB -0.265 31.606 31.700 0.286 0.000 0.807 58 V N -2.699 117.267 119.914 0.087 0.000 2.804 58 V HA 0.172 4.292 4.120 0.000 0.000 0.360 58 V C 1.737 177.805 176.094 -0.044 0.000 1.282 58 V CA -0.490 61.861 62.300 0.086 0.000 1.274 58 V CB -1.385 30.476 31.823 0.064 0.000 1.415 58 V HN 0.138 nan 8.190 nan 0.000 0.610 59 C N -1.032 118.121 119.300 -0.244 0.000 2.437 59 C HA 0.562 5.022 4.460 0.000 0.000 0.283 59 C C 1.444 176.246 174.990 -0.313 0.000 1.424 59 C CA 0.065 58.856 59.018 -0.378 0.000 1.782 59 C CB -1.828 25.505 27.740 -0.678 0.000 1.833 59 C HN 1.842 nan 8.230 nan 0.000 0.532 60 G N 0.084 108.776 108.800 -0.180 0.000 2.650 60 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 60 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 60 G C -0.170 174.746 174.900 0.026 0.000 1.205 60 G CA 0.030 45.101 45.100 -0.049 0.000 0.781 60 G HN 0.247 nan 8.290 nan 0.000 0.648 61 D N 0.071 120.528 120.400 0.094 0.000 2.116 61 D HA -0.192 4.448 4.640 0.000 0.000 0.193 61 D C 2.551 178.878 176.300 0.045 0.000 0.998 61 D CA 1.929 55.997 54.000 0.114 0.000 0.836 61 D CB -0.047 40.786 40.800 0.056 0.000 0.951 61 D HN 0.457 nan 8.370 nan 0.000 0.449 62 S N 0.187 115.866 115.700 -0.035 0.000 2.365 62 S HA -0.154 4.316 4.470 0.000 0.000 0.225 62 S C 2.198 176.707 174.600 -0.150 0.000 1.039 62 S CA 0.876 59.029 58.200 -0.077 0.000 1.033 62 S CB -0.229 62.912 63.200 -0.098 0.000 0.887 62 S HN 0.194 nan 8.310 nan 0.000 0.447 63 I N -0.699 119.690 120.570 -0.302 0.000 2.233 63 I HA -0.149 4.021 4.170 0.000 0.000 0.243 63 I C 2.211 178.191 176.117 -0.228 0.000 1.093 63 I CA 1.211 62.221 61.300 -0.484 0.000 1.380 63 I CB -0.482 37.047 38.000 -0.786 0.000 1.067 63 I HN 0.424 nan 8.210 nan 0.000 0.413 64 W N 1.067 122.266 121.300 -0.168 0.000 2.335 64 W HA -0.213 4.447 4.660 0.000 0.000 0.311 64 W C 2.900 179.370 176.519 -0.082 0.000 1.213 64 W CA 0.827 58.098 57.345 -0.123 0.000 1.274 64 W CB -0.267 29.120 29.460 -0.123 0.000 1.148 64 W HN 0.025 nan 8.180 nan 0.000 0.498 65 R N 0.759 121.363 120.500 0.173 0.000 2.081 65 R HA -0.226 4.114 4.340 0.000 0.000 0.235 65 R C 2.271 178.610 176.300 0.065 0.000 1.131 65 R CA 1.951 58.105 56.100 0.090 0.000 0.960 65 R CB -0.576 29.756 30.300 0.052 0.000 0.856 65 R HN 0.250 nan 8.270 nan 0.000 0.436 66 Q N 0.426 120.249 119.800 0.038 0.000 2.096 66 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 66 Q C 2.048 178.090 176.000 0.070 0.000 0.982 66 Q CA 1.878 57.708 55.803 0.046 0.000 0.850 66 Q CB -0.083 28.680 28.738 0.042 0.000 0.901 66 Q HN 0.453 nan 8.270 nan 0.000 0.422 67 I N 0.059 120.679 120.570 0.084 0.000 2.179 67 I HA -0.293 3.877 4.170 0.000 0.000 0.242 67 I C 2.431 178.612 176.117 0.106 0.000 1.088 67 I CA 0.990 62.356 61.300 0.110 0.000 1.357 67 I CB -0.143 37.946 38.000 0.149 0.000 1.051 67 I HN 0.328 nan 8.210 nan 0.000 0.409 68 M N 0.062 119.729 119.600 0.110 0.000 2.296 68 M HA -0.115 4.365 4.480 0.000 0.000 0.265 68 M C 2.007 178.341 176.300 0.057 0.000 1.064 68 M CA 1.509 56.857 55.300 0.080 0.000 1.109 68 M CB -0.202 32.436 32.600 0.063 0.000 1.396 68 M HN -0.008 nan 8.290 nan 0.000 0.430 69 V N -0.411 119.536 119.914 0.054 0.000 2.379 69 V HA -0.238 3.882 4.120 0.000 0.000 0.245 69 V C 2.175 178.294 176.094 0.042 0.000 1.044 69 V CA 1.596 63.921 62.300 0.042 0.000 1.036 69 V CB -0.506 31.340 31.823 0.038 0.000 0.664 69 V HN 0.439 nan 8.190 nan 0.000 0.453 70 I N 0.382 120.982 120.570 0.049 0.000 2.286 70 I HA -0.236 3.934 4.170 0.000 0.000 0.248 70 I C 2.379 178.522 176.117 0.043 0.000 1.115 70 I CA 1.213 62.539 61.300 0.044 0.000 1.392 70 I CB -0.494 37.535 38.000 0.049 0.000 1.065 70 I HN 0.348 nan 8.210 nan 0.000 0.418 71 N N 1.182 119.914 118.700 0.053 0.000 2.137 71 N HA -0.155 4.585 4.740 0.000 0.000 0.190 71 N C 1.878 177.414 175.510 0.044 0.000 1.017 71 N CA 1.656 54.738 53.050 0.054 0.000 0.859 71 N CB -0.537 37.987 38.487 0.061 0.000 1.002 71 N HN 0.464 nan 8.380 nan 0.000 0.428 72 G N 0.776 109.599 108.800 0.038 0.000 2.402 72 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 72 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 72 G C 1.473 176.390 174.900 0.029 0.000 1.162 72 G CA 0.571 45.690 45.100 0.032 0.000 0.777 72 G HN 0.400 nan 8.290 nan 0.000 0.539 73 E N 0.137 120.353 120.200 0.026 0.000 2.077 73 E HA -0.039 4.311 4.350 0.000 0.000 0.193 73 E C 2.547 179.158 176.600 0.019 0.000 0.989 73 E CA 0.588 57.000 56.400 0.020 0.000 0.800 73 E CB -0.205 29.505 29.700 0.017 0.000 0.746 73 E HN 0.374 nan 8.360 nan 0.000 0.452 74 L N 0.639 121.875 121.223 0.021 0.000 2.046 74 L HA -0.162 4.178 4.340 0.000 0.000 0.208 74 L C 2.596 179.485 176.870 0.031 0.000 1.077 74 L CA 0.999 55.849 54.840 0.018 0.000 0.747 74 L CB -0.473 41.600 42.059 0.023 0.000 0.896 74 L HN 0.154 nan 8.230 nan 0.000 0.432 75 A N 0.034 122.880 122.820 0.043 0.000 1.972 75 A HA -0.154 4.166 4.320 0.000 0.000 0.219 75 A C 2.540 180.151 177.584 0.045 0.000 1.169 75 A CA 1.567 53.635 52.037 0.052 0.000 0.635 75 A CB -0.645 18.385 19.000 0.050 0.000 0.810 75 A HN 0.403 nan 8.150 nan 0.000 0.446 76 A N -0.110 122.731 122.820 0.034 0.000 1.940 76 A HA -0.168 4.152 4.320 0.000 0.000 0.219 76 A C 1.626 179.229 177.584 0.031 0.000 1.176 76 A CA 1.687 53.742 52.037 0.030 0.000 0.631 76 A CB -0.352 18.662 19.000 0.023 0.000 0.814 76 A HN 0.519 nan 8.150 nan 0.000 0.446 77 N N -0.518 118.199 118.700 0.029 0.000 2.275 77 N HA 0.029 4.769 4.740 0.000 0.000 0.236 77 N C -0.192 175.339 175.510 0.036 0.000 1.154 77 N CA 0.080 53.146 53.050 0.028 0.000 0.866 77 N CB -0.229 38.267 38.487 0.014 0.000 1.093 77 N HN 0.613 nan 8.380 nan 0.000 0.515 78 N N 1.526 120.260 118.700 0.056 0.000 2.714 78 N HA -0.178 4.562 4.740 0.000 0.000 0.252 78 N C 0.019 175.552 175.510 0.039 0.000 1.014 78 N CA 0.193 53.303 53.050 0.099 0.000 0.735 78 N CB -0.052 38.520 38.487 0.142 0.000 0.924 78 N HN 0.237 nan 8.380 nan 0.000 0.540 79 E N -0.292 119.887 120.200 -0.036 0.000 2.385 79 E HA 0.141 4.491 4.350 0.000 0.000 0.194 79 E C 1.314 177.802 176.600 -0.187 0.000 1.013 79 E CA 1.073 57.364 56.400 -0.182 0.000 0.866 79 E CB 0.588 30.227 29.700 -0.102 0.000 0.832 79 E HN 0.710 nan 8.360 nan 0.000 0.500 80 G N -0.223 108.607 108.800 0.049 0.000 2.369 80 G HA2 -0.010 3.950 3.960 0.000 0.000 0.295 80 G HA3 -0.010 3.950 3.960 0.000 0.000 0.295 80 G C -1.017 173.976 174.900 0.156 0.000 1.298 80 G CA -0.686 44.538 45.100 0.207 0.000 0.940 80 G HN -0.053 nan 8.290 nan 0.000 0.536 81 T N 0.686 115.345 114.554 0.176 0.000 2.848 81 T HA 0.620 4.971 4.350 0.000 0.000 0.285 81 T C -0.022 174.757 174.700 0.132 0.000 0.995 81 T CA -0.431 61.749 62.100 0.134 0.000 0.970 81 T CB 1.469 70.415 68.868 0.130 0.000 0.976 81 T HN 0.551 nan 8.240 nan 0.000 0.441 82 L N 2.930 124.221 121.223 0.114 0.000 2.290 82 L HA 0.733 5.073 4.340 0.000 0.000 0.284 82 L C 0.338 177.299 176.870 0.151 0.000 1.078 82 L CA -0.374 54.542 54.840 0.127 0.000 0.815 82 L CB 0.825 42.954 42.059 0.118 0.000 1.162 82 L HN 0.775 nan 8.230 nan 0.000 0.435 83 A N 3.453 126.376 122.820 0.171 0.000 2.479 83 A HA 0.659 4.979 4.320 0.000 0.000 0.296 83 A C -1.987 175.761 177.584 0.274 0.000 1.121 83 A CA -0.442 51.710 52.037 0.191 0.000 0.743 83 A CB 1.485 20.569 19.000 0.140 0.000 1.323 83 A HN 0.535 nan 8.150 nan 0.000 0.415 84 Y N 1.154 121.530 120.300 0.126 0.000 2.341 84 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 84 Y C -0.792 175.168 175.900 0.100 0.000 0.965 84 Y CA -1.249 56.942 58.100 0.152 0.000 1.108 84 Y CB 1.317 39.922 38.460 0.240 0.000 1.180 84 Y HN 0.436 nan 8.280 nan 0.000 0.458 85 I N 6.223 126.588 120.570 -0.342 0.000 2.307 85 I HA 0.077 4.247 4.170 0.000 0.000 0.287 85 I C 0.838 176.665 176.117 -0.484 0.000 1.054 85 I CA -0.201 60.938 61.300 -0.269 0.000 1.218 85 I CB 0.609 38.503 38.000 -0.177 0.000 1.398 85 I HN 0.799 nan 8.210 nan 0.000 0.475 86 D N 5.773 126.026 120.400 -0.245 0.000 2.116 86 D HA -0.190 4.451 4.640 0.000 0.000 0.193 86 D C 2.053 178.300 176.300 -0.090 0.000 0.998 86 D CA 2.044 55.983 54.000 -0.101 0.000 0.836 86 D CB 0.550 41.406 40.800 0.093 0.000 0.951 86 D HN 0.621 nan 8.370 nan 0.000 0.449 87 A N -0.210 122.567 122.820 -0.071 0.000 2.019 87 A HA 0.072 4.392 4.320 0.000 0.000 0.219 87 A C 2.111 179.652 177.584 -0.071 0.000 1.164 87 A CA 2.012 54.020 52.037 -0.049 0.000 0.644 87 A CB -0.494 18.483 19.000 -0.038 0.000 0.805 87 A HN 0.316 nan 8.150 nan 0.000 0.449 88 A N -1.547 121.197 122.820 -0.127 0.000 2.303 88 A HA 0.365 4.685 4.320 0.000 0.000 0.217 88 A C 0.573 178.068 177.584 -0.148 0.000 1.205 88 A CA 0.562 52.525 52.037 -0.123 0.000 0.875 88 A CB -0.156 18.770 19.000 -0.124 0.000 0.910 88 A HN 0.479 nan 8.150 nan 0.000 0.501 89 E N 0.416 120.473 120.200 -0.238 0.000 2.269 89 E HA -0.153 4.197 4.350 0.000 0.000 0.223 89 E C -0.783 175.719 176.600 -0.164 0.000 1.244 89 E CA 0.877 57.167 56.400 -0.184 0.000 0.713 89 E CB -1.985 27.745 29.700 0.051 0.000 1.178 89 E HN 0.494 nan 8.360 nan 0.000 0.370 90 T N 0.577 114.912 114.554 -0.365 0.000 2.893 90 T HA 0.527 4.877 4.350 0.000 0.000 0.293 90 T C -0.605 174.056 174.700 -0.065 0.000 1.027 90 T CA -0.763 61.258 62.100 -0.131 0.000 0.988 90 T CB 1.757 70.564 68.868 -0.100 0.000 1.043 90 T HN 0.175 nan 8.240 nan 0.000 0.461 91 L N 4.983 126.275 121.223 0.115 0.000 2.275 91 L HA 0.801 5.141 4.340 0.000 0.000 0.288 91 L C -0.927 176.014 176.870 0.118 0.000 1.046 91 L CA -0.363 54.594 54.840 0.196 0.000 0.805 91 L CB 0.340 42.523 42.059 0.206 0.000 1.193 91 L HN 0.683 nan 8.230 nan 0.000 0.426 92 L N 3.012 124.309 121.223 0.124 0.000 2.350 92 L HA 0.727 5.067 4.340 0.000 0.000 0.260 92 L C -1.563 175.387 176.870 0.133 0.000 1.015 92 L CA -1.142 53.766 54.840 0.114 0.000 0.821 92 L CB 1.909 44.031 42.059 0.105 0.000 1.370 92 L HN 0.591 nan 8.230 nan 0.000 0.416 93 L N 2.397 123.704 121.223 0.140 0.000 2.307 93 L HA 0.670 5.010 4.340 0.000 0.000 0.282 93 L C -0.874 176.203 176.870 0.344 0.000 1.051 93 L CA -0.019 54.913 54.840 0.153 0.000 0.804 93 L CB 1.207 43.236 42.059 -0.049 0.000 1.197 93 L HN 0.579 nan 8.230 nan 0.000 0.431 94 I N 4.422 125.194 120.570 0.337 0.000 2.545 94 I HA 0.418 4.588 4.170 0.000 0.000 0.292 94 I C -1.363 175.002 176.117 0.413 0.000 1.040 94 I CA -0.751 60.752 61.300 0.338 0.000 1.068 94 I CB 1.898 40.011 38.000 0.189 0.000 1.251 94 I HN 0.685 nan 8.210 nan 0.000 0.424 95 H N 4.369 123.563 119.070 0.206 0.000 3.029 95 H HA 0.735 5.291 4.556 0.000 0.000 0.358 95 H C -1.495 173.851 175.328 0.030 0.000 1.129 95 H CA -0.436 55.705 56.048 0.155 0.000 1.230 95 H CB 1.818 31.769 29.762 0.315 0.000 1.827 95 H HN 0.707 nan 8.280 nan 0.000 0.530 96 A N 5.459 127.965 122.820 -0.524 0.000 2.301 96 A HA 0.561 4.881 4.320 0.000 0.000 0.312 96 A C -0.527 176.736 177.584 -0.535 0.000 1.182 96 A CA -0.693 51.110 52.037 -0.391 0.000 0.826 96 A CB 0.264 19.158 19.000 -0.176 0.000 1.134 96 A HN 0.665 nan 8.150 nan 0.000 0.501 97 I N 3.054 123.490 120.570 -0.223 0.000 2.312 97 I HA 0.199 4.369 4.170 0.000 0.000 0.290 97 I C 1.283 177.354 176.117 -0.077 0.000 1.008 97 I CA -0.149 61.078 61.300 -0.122 0.000 1.226 97 I CB 1.808 39.788 38.000 -0.032 0.000 1.371 97 I HN 0.895 nan 8.210 nan 0.000 0.468 98 T N -0.351 114.169 114.554 -0.057 0.000 3.014 98 T HA 0.058 4.408 4.350 0.000 0.000 0.250 98 T C 0.494 175.174 174.700 -0.032 0.000 1.060 98 T CA -0.023 62.057 62.100 -0.034 0.000 1.040 98 T CB 0.125 68.984 68.868 -0.016 0.000 0.971 98 T HN 0.396 nan 8.240 nan 0.000 0.497 99 D N 1.266 121.657 120.400 -0.015 0.000 2.454 99 D HA 0.300 4.941 4.640 0.000 0.000 0.225 99 D C 0.141 176.409 176.300 -0.053 0.000 1.081 99 D CA -0.631 53.367 54.000 -0.004 0.000 0.864 99 D CB 0.600 41.443 40.800 0.071 0.000 1.040 99 D HN 0.296 nan 8.370 nan 0.000 0.517 100 L N 3.236 124.381 121.223 -0.129 0.000 2.928 100 L HA 0.120 4.460 4.340 0.000 0.000 0.246 100 L C 1.890 178.669 176.870 -0.152 0.000 1.239 100 L CA -0.019 54.679 54.840 -0.237 0.000 1.035 100 L CB 0.258 42.098 42.059 -0.366 0.000 1.360 100 L HN 0.355 nan 8.230 nan 0.000 0.529 101 T N -4.359 110.146 114.554 -0.083 0.000 3.081 101 T HA 0.012 4.362 4.350 0.000 0.000 0.255 101 T C 0.834 175.511 174.700 -0.039 0.000 1.113 101 T CA 0.066 62.129 62.100 -0.061 0.000 1.082 101 T CB 0.090 68.926 68.868 -0.053 0.000 0.939 101 T HN 0.198 nan 8.240 nan 0.000 0.506 102 N N 0.425 119.117 118.700 -0.013 0.000 2.480 102 N HA 0.201 4.941 4.740 0.000 0.000 0.289 102 N C 0.392 175.926 175.510 0.041 0.000 1.073 102 N CA -0.104 52.963 53.050 0.029 0.000 0.885 102 N CB 2.152 40.671 38.487 0.053 0.000 1.421 102 N HN -0.014 nan 8.380 nan 0.000 0.503 103 T N 2.401 116.950 114.554 -0.008 0.000 2.597 103 T HA -0.185 4.165 4.350 0.000 0.000 0.267 103 T C 1.321 175.972 174.700 -0.081 0.000 1.053 103 T CA 1.622 63.672 62.100 -0.083 0.000 1.165 103 T CB -0.465 68.305 68.868 -0.164 0.000 0.863 103 T HN 0.593 nan 8.240 nan 0.000 0.427 104 Y N -0.037 120.289 120.300 0.044 0.000 2.352 104 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 104 Y C 2.608 178.547 175.900 0.065 0.000 1.136 104 Y CA 1.273 59.402 58.100 0.048 0.000 1.227 104 Y CB -0.213 38.274 38.460 0.046 0.000 0.991 104 Y HN 0.375 nan 8.280 nan 0.000 0.545 105 H N -0.094 119.050 119.070 0.124 0.000 2.395 105 H HA -0.099 4.457 4.556 0.000 0.000 0.299 105 H C 1.902 177.257 175.328 0.044 0.000 1.070 105 H CA 1.775 57.867 56.048 0.073 0.000 1.356 105 H CB -0.244 29.540 29.762 0.036 0.000 1.401 105 H HN 0.278 nan 8.280 nan 0.000 0.524 106 I N -0.102 120.448 120.570 -0.033 0.000 2.315 106 I HA -0.213 3.957 4.170 0.000 0.000 0.248 106 I C 1.830 177.925 176.117 -0.036 0.000 1.117 106 I CA 0.530 61.773 61.300 -0.096 0.000 1.404 106 I CB -0.139 37.776 38.000 -0.142 0.000 1.071 106 I HN 0.293 nan 8.210 nan 0.000 0.419 107 I N 0.283 120.853 120.570 0.001 0.000 2.226 107 I HA -0.291 3.879 4.170 0.000 0.000 0.245 107 I C 2.773 178.920 176.117 0.050 0.000 1.100 107 I CA 1.474 62.800 61.300 0.043 0.000 1.374 107 I CB -1.094 36.947 38.000 0.070 0.000 1.057 107 I HN 0.234 nan 8.210 nan 0.000 0.413 108 S N 0.338 116.053 115.700 0.024 0.000 2.368 108 S HA -0.229 4.241 4.470 0.000 0.000 0.225 108 S C 1.943 176.530 174.600 -0.022 0.000 1.030 108 S CA 1.483 59.683 58.200 0.001 0.000 0.999 108 S CB -0.043 63.140 63.200 -0.029 0.000 0.844 108 S HN 0.508 nan 8.310 nan 0.000 0.459 109 Q N 0.153 119.904 119.800 -0.082 0.000 2.119 109 Q HA 0.040 4.380 4.340 0.000 0.000 0.201 109 Q C 2.273 178.338 176.000 0.108 0.000 0.972 109 Q CA 1.214 57.015 55.803 -0.003 0.000 0.847 109 Q CB -0.239 28.477 28.738 -0.037 0.000 0.903 109 Q HN 0.500 nan 8.270 nan 0.000 0.433 110 L N 0.565 121.848 121.223 0.099 0.000 2.056 110 L HA -0.190 4.150 4.340 0.000 0.000 0.207 110 L C 2.511 179.483 176.870 0.170 0.000 1.078 110 L CA 1.192 56.122 54.840 0.149 0.000 0.749 110 L CB -0.357 41.776 42.059 0.123 0.000 0.901 110 L HN 0.318 nan 8.230 nan 0.000 0.433 111 E N 0.073 120.339 120.200 0.111 0.000 2.038 111 E HA -0.220 4.130 4.350 0.000 0.000 0.195 111 E C 2.210 178.862 176.600 0.086 0.000 1.000 111 E CA 1.722 58.175 56.400 0.089 0.000 0.803 111 E CB 0.078 29.817 29.700 0.064 0.000 0.750 111 E HN 0.327 nan 8.360 nan 0.000 0.448 112 S N 0.026 115.773 115.700 0.078 0.000 2.383 112 S HA -0.154 4.316 4.470 0.000 0.000 0.229 112 S C 1.485 176.119 174.600 0.058 0.000 1.030 112 S CA 1.134 59.363 58.200 0.048 0.000 1.002 112 S CB -0.428 62.788 63.200 0.027 0.000 0.829 112 S HN 0.380 nan 8.310 nan 0.000 0.467 113 F N 2.268 122.211 119.950 -0.012 0.000 2.113 113 F HA -0.107 4.420 4.527 0.000 0.000 0.297 113 F C 2.164 177.972 175.800 0.013 0.000 1.103 113 F CA 1.085 59.083 58.000 -0.003 0.000 1.248 113 F CB -0.482 38.556 39.000 0.062 0.000 0.999 113 F HN -0.049 nan 8.300 nan 0.000 0.475 114 V N 0.952 120.973 119.914 0.179 0.000 2.407 114 V HA -0.322 3.798 4.120 0.000 0.000 0.248 114 V C 2.102 178.169 176.094 -0.044 0.000 1.055 114 V CA 2.098 64.438 62.300 0.067 0.000 1.049 114 V CB -0.850 31.041 31.823 0.114 0.000 0.662 114 V HN 0.381 nan 8.190 nan 0.000 0.455 115 N N -0.131 118.550 118.700 -0.031 0.000 2.188 115 N HA -0.164 4.576 4.740 0.000 0.000 0.184 115 N C 1.893 177.350 175.510 -0.089 0.000 1.018 115 N CA 1.215 54.237 53.050 -0.046 0.000 0.858 115 N CB -0.289 38.185 38.487 -0.022 0.000 0.989 115 N HN 0.508 nan 8.380 nan 0.000 0.426 116 Q N 1.269 120.984 119.800 -0.141 0.000 2.079 116 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 116 Q C 1.998 177.870 176.000 -0.212 0.000 0.974 116 Q CA 1.400 57.098 55.803 -0.175 0.000 0.840 116 Q CB -0.241 28.362 28.738 -0.226 0.000 0.898 116 Q HN 0.421 nan 8.270 nan 0.000 0.430 117 Q N -0.099 119.511 119.800 -0.316 0.000 2.096 117 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 117 Q C 1.953 177.877 176.000 -0.126 0.000 0.982 117 Q CA 1.832 57.474 55.803 -0.268 0.000 0.850 117 Q CB -0.142 28.407 28.738 -0.314 0.000 0.901 117 Q HN 0.580 nan 8.270 nan 0.000 0.422 118 E N -0.547 119.594 120.200 -0.099 0.000 2.077 118 E HA -0.197 4.153 4.350 0.000 0.000 0.193 118 E C 1.824 178.391 176.600 -0.056 0.000 0.989 118 E CA 0.974 57.339 56.400 -0.060 0.000 0.800 118 E CB -0.151 29.521 29.700 -0.048 0.000 0.746 118 E HN 0.463 nan 8.360 nan 0.000 0.452 119 A N 0.970 123.752 122.820 -0.064 0.000 1.902 119 A HA -0.149 4.171 4.320 0.000 0.000 0.217 119 A C 2.184 179.738 177.584 -0.050 0.000 1.181 119 A CA 1.154 53.159 52.037 -0.053 0.000 0.623 119 A CB -0.614 18.354 19.000 -0.053 0.000 0.818 119 A HN 0.304 nan 8.150 nan 0.000 0.443 120 L N -1.029 120.159 121.223 -0.058 0.000 2.093 120 L HA -0.156 4.184 4.340 0.000 0.000 0.208 120 L C 2.554 179.404 176.870 -0.033 0.000 1.085 120 L CA 1.506 56.321 54.840 -0.041 0.000 0.755 120 L CB -0.403 41.628 42.059 -0.046 0.000 0.904 120 L HN 0.329 nan 8.230 nan 0.000 0.435 121 K N 0.248 120.627 120.400 -0.036 0.000 2.097 121 K HA -0.152 4.168 4.320 0.000 0.000 0.206 121 K C 1.823 178.396 176.600 -0.045 0.000 1.049 121 K CA 1.619 57.891 56.287 -0.026 0.000 0.933 121 K CB -0.192 32.299 32.500 -0.014 0.000 0.717 121 K HN 0.403 nan 8.250 nan 0.000 0.442 122 N N 0.453 119.123 118.700 -0.049 0.000 2.188 122 N HA -0.110 4.630 4.740 0.000 0.000 0.184 122 N C 1.788 177.249 175.510 -0.081 0.000 1.018 122 N CA 0.872 53.886 53.050 -0.059 0.000 0.858 122 N CB -0.027 38.432 38.487 -0.048 0.000 0.989 122 N HN 0.097 nan 8.380 nan 0.000 0.426 123 I N 0.653 121.180 120.570 -0.073 0.000 2.353 123 I HA -0.170 4.000 4.170 0.000 0.000 0.248 123 I C 1.361 177.385 176.117 -0.156 0.000 1.119 123 I CA 1.017 62.267 61.300 -0.085 0.000 1.417 123 I CB 0.051 38.028 38.000 -0.037 0.000 1.078 123 I HN 0.126 nan 8.210 nan 0.000 0.421 124 L N -0.315 120.830 121.223 -0.130 0.000 2.640 124 L HA 0.094 4.434 4.340 0.000 0.000 0.230 124 L C 2.119 178.843 176.870 -0.243 0.000 1.123 124 L CA -0.094 54.636 54.840 -0.182 0.000 0.900 124 L CB -0.228 41.859 42.059 0.047 0.000 1.146 124 L HN 0.134 nan 8.230 nan 0.000 0.484 125 Q N 2.148 121.834 119.800 -0.190 0.000 2.133 125 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 125 Q C 1.905 177.798 176.000 -0.177 0.000 0.991 125 Q CA 2.426 58.147 55.803 -0.136 0.000 0.867 125 Q CB -0.108 28.569 28.738 -0.102 0.000 0.911 125 Q HN 0.694 nan 8.270 nan 0.000 0.417 126 E N -1.693 118.313 120.200 -0.324 0.000 2.331 126 E HA -0.212 4.138 4.350 0.000 0.000 0.199 126 E C 1.055 177.561 176.600 -0.157 0.000 1.008 126 E CA 1.257 57.485 56.400 -0.287 0.000 0.843 126 E CB -0.468 29.009 29.700 -0.372 0.000 0.761 126 E HN 0.660 nan 8.360 nan 0.000 0.507 127 Y N 0.840 121.111 120.300 -0.048 0.000 2.457 127 Y HA 0.366 4.917 4.550 0.000 0.000 0.263 127 Y C 1.258 177.118 175.900 -0.067 0.000 1.164 127 Y CA -0.669 57.388 58.100 -0.072 0.000 1.274 127 Y CB 0.439 38.839 38.460 -0.100 0.000 1.097 127 Y HN 0.037 nan 8.280 nan 0.000 0.523 128 A N 1.675 124.535 122.820 0.066 0.000 2.498 128 A HA 0.085 4.405 4.320 0.000 0.000 0.239 128 A C 0.211 177.812 177.584 0.028 0.000 1.068 128 A CA -0.439 51.620 52.037 0.037 0.000 0.766 128 A CB 0.106 19.114 19.000 0.014 0.000 1.003 128 A HN 0.354 nan 8.150 nan 0.000 0.497 129 K N 1.089 121.503 120.400 0.022 0.000 2.527 129 K HA 0.212 4.532 4.320 0.000 0.000 0.278 129 K C 0.098 176.705 176.600 0.011 0.000 0.981 129 K CA -0.083 56.213 56.287 0.015 0.000 1.009 129 K CB 0.306 32.816 32.500 0.016 0.000 0.895 129 K HN 0.440 nan 8.250 nan 0.000 0.493 130 V N 0.000 119.919 119.914 0.009 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.304 62.300 0.006 0.000 1.235 130 V CB 0.000 31.826 31.823 0.006 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556