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 2wh4_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 2.250 122.662 120.400 0.020 0.000 2.293 2 K HA 0.573 4.893 4.320 0.000 0.000 0.267 2 K C -0.731 175.886 176.600 0.028 0.000 1.010 2 K CA -0.297 55.998 56.287 0.014 0.000 0.875 2 K CB 1.377 33.879 32.500 0.004 0.000 1.106 2 K HN 0.222 nan 8.250 nan 0.000 0.450 3 T N 3.270 117.841 114.554 0.028 0.000 2.946 3 T HA -0.130 4.220 4.350 0.000 0.000 0.311 3 T C -0.111 174.626 174.700 0.062 0.000 1.063 3 T CA 0.285 62.418 62.100 0.055 0.000 1.139 3 T CB -0.078 68.817 68.868 0.045 0.000 0.994 3 T HN 0.412 nan 8.240 nan 0.000 0.547 4 Y N 3.381 123.682 120.300 0.002 0.000 2.757 4 Y HA 0.246 4.796 4.550 0.000 0.000 0.344 4 Y C -0.322 175.572 175.900 -0.009 0.000 1.263 4 Y CA -0.045 58.055 58.100 0.001 0.000 1.493 4 Y CB 0.349 38.814 38.460 0.010 0.000 1.342 4 Y HN 0.314 nan 8.280 nan 0.000 0.627 5 V N 7.870 127.108 119.914 -1.127 0.000 2.482 5 V HA 0.299 4.419 4.120 0.000 0.000 0.295 5 V C -2.077 173.320 176.094 -1.161 0.000 1.026 5 V CA -1.794 60.009 62.300 -0.829 0.000 0.856 5 V CB 1.348 32.923 31.823 -0.415 0.000 1.001 5 V HN 0.723 nan 8.190 nan 0.000 0.424 6 P HA 0.317 nan 4.420 nan 0.000 0.286 6 P C -0.654 176.562 177.300 -0.138 0.000 1.278 6 P CA -0.216 62.765 63.100 -0.200 0.000 0.785 6 P CB 0.516 32.229 31.700 0.022 0.000 1.269 7 K N -1.269 119.129 120.400 -0.003 0.000 2.568 7 K HA 0.161 4.481 4.320 0.000 0.000 0.273 7 K C -0.951 175.666 176.600 0.028 0.000 0.951 7 K CA -0.727 55.558 56.287 -0.003 0.000 0.854 7 K CB 1.444 33.952 32.500 0.013 0.000 1.424 7 K HN 0.233 nan 8.250 nan 0.000 0.427 8 Q N 1.638 121.449 119.800 0.019 0.000 3.388 8 Q HA -0.099 4.241 4.340 0.000 0.000 0.342 8 Q C -0.216 175.816 176.000 0.054 0.000 1.230 8 Q CA 0.178 56.002 55.803 0.035 0.000 1.213 8 Q CB -0.737 28.020 28.738 0.030 0.000 1.143 8 Q HN 0.167 nan 8.270 nan 0.000 0.464 9 V N 1.553 121.507 119.914 0.068 0.000 2.997 9 V HA 0.101 4.221 4.120 0.000 0.000 0.311 9 V C 0.395 176.543 176.094 0.091 0.000 1.066 9 V CA -0.656 61.693 62.300 0.081 0.000 1.039 9 V CB 1.815 33.694 31.823 0.095 0.000 1.081 9 V HN 0.526 nan 8.190 nan 0.000 0.467 10 E N 4.419 124.674 120.200 0.091 0.000 2.344 10 E HA 0.225 4.575 4.350 0.000 0.000 0.270 10 E C -2.261 174.419 176.600 0.133 0.000 1.021 10 E CA -1.448 55.013 56.400 0.101 0.000 0.887 10 E CB 0.629 30.378 29.700 0.083 0.000 0.997 10 E HN 0.422 nan 8.360 nan 0.000 0.429 11 P HA 0.166 nan 4.420 nan 0.000 0.287 11 P C -1.058 176.386 177.300 0.240 0.000 1.307 11 P CA -0.400 62.825 63.100 0.209 0.000 0.777 11 P CB 0.465 32.332 31.700 0.278 0.000 0.883 12 R N 2.649 123.282 120.500 0.221 0.000 2.441 12 R HA 0.436 4.776 4.340 0.000 0.000 0.284 12 R C -0.950 175.517 176.300 0.278 0.000 1.070 12 R CA -0.570 55.684 56.100 0.257 0.000 1.047 12 R CB 0.501 30.905 30.300 0.174 0.000 1.016 12 R HN 0.243 nan 8.270 nan 0.000 0.477 13 W N 2.035 123.361 121.300 0.044 0.000 2.332 13 W HA 0.518 5.178 4.660 0.000 0.000 0.351 13 W C -0.490 176.054 176.519 0.042 0.000 1.195 13 W CA -0.374 57.009 57.345 0.064 0.000 1.334 13 W CB 1.271 30.723 29.460 -0.014 0.000 1.206 13 W HN 0.294 nan 8.180 nan 0.000 0.637 14 V N 2.967 123.014 119.914 0.221 0.000 3.130 14 V HA 0.544 4.664 4.120 0.000 0.000 0.310 14 V C -1.149 174.994 176.094 0.082 0.000 1.158 14 V CA -1.317 61.050 62.300 0.112 0.000 1.029 14 V CB 2.261 34.115 31.823 0.053 0.000 1.057 14 V HN 0.342 nan 8.190 nan 0.000 0.436 15 L N 3.542 124.782 121.223 0.029 0.000 2.436 15 L HA 0.721 5.061 4.340 0.000 0.000 0.268 15 L C -1.524 175.346 176.870 0.000 0.000 0.974 15 L CA -0.339 54.491 54.840 -0.017 0.000 0.826 15 L CB 1.539 43.561 42.059 -0.062 0.000 1.291 15 L HN 0.826 nan 8.230 nan 0.000 0.406 16 I N 3.756 124.330 120.570 0.008 0.000 2.607 16 I HA 0.372 4.542 4.170 0.000 0.000 0.290 16 I C -1.729 174.406 176.117 0.031 0.000 1.129 16 I CA -0.291 61.020 61.300 0.017 0.000 1.042 16 I CB 2.426 40.436 38.000 0.016 0.000 1.242 16 I HN 0.611 nan 8.210 nan 0.000 0.421 17 D N 6.293 126.712 120.400 0.032 0.000 2.438 17 D HA 0.461 5.101 4.640 0.000 0.000 0.257 17 D C -0.053 176.269 176.300 0.036 0.000 1.148 17 D CA -0.216 53.810 54.000 0.043 0.000 0.902 17 D CB 1.647 42.475 40.800 0.046 0.000 1.062 17 D HN 0.558 nan 8.370 nan 0.000 0.518 18 A N 3.395 126.237 122.820 0.037 0.000 2.579 18 A HA 0.147 4.467 4.320 0.000 0.000 0.273 18 A C 1.360 178.966 177.584 0.035 0.000 1.363 18 A CA -0.251 51.805 52.037 0.032 0.000 0.953 18 A CB -0.320 18.698 19.000 0.030 0.000 1.034 18 A HN 0.490 nan 8.150 nan 0.000 0.536 19 E N -0.981 119.243 120.200 0.039 0.000 2.393 19 E HA -0.080 4.270 4.350 0.000 0.000 0.201 19 E C 1.131 177.750 176.600 0.032 0.000 1.025 19 E CA 1.631 58.055 56.400 0.040 0.000 0.856 19 E CB -0.489 29.236 29.700 0.042 0.000 0.771 19 E HN 0.341 nan 8.360 nan 0.000 0.526 20 G N -0.476 108.341 108.800 0.028 0.000 3.274 20 G HA2 0.080 4.040 3.960 0.000 0.000 0.250 20 G HA3 0.080 4.040 3.960 0.000 0.000 0.250 20 G C 0.059 174.972 174.900 0.021 0.000 1.024 20 G CA -0.621 44.493 45.100 0.023 0.000 0.840 20 G HN -0.052 nan 8.290 nan 0.000 0.522 21 K N 0.759 121.173 120.400 0.023 0.000 2.098 21 K HA 0.377 4.697 4.320 0.000 0.000 0.244 21 K C -0.363 176.251 176.600 0.024 0.000 1.014 21 K CA -0.337 55.963 56.287 0.021 0.000 0.917 21 K CB 0.448 32.960 32.500 0.020 0.000 1.072 21 K HN -0.086 nan 8.250 nan 0.000 0.477 22 T N 2.229 116.796 114.554 0.021 0.000 2.738 22 T HA 0.143 4.493 4.350 0.000 0.000 0.294 22 T C 0.532 175.250 174.700 0.029 0.000 0.914 22 T CA -0.486 61.629 62.100 0.024 0.000 1.052 22 T CB -0.391 68.489 68.868 0.020 0.000 0.897 22 T HN 0.451 nan 8.240 nan 0.000 0.522 23 L N 2.922 124.168 121.223 0.038 0.000 2.601 23 L HA 0.380 4.720 4.340 0.000 0.000 0.277 23 L C 1.098 177.992 176.870 0.040 0.000 1.219 23 L CA 1.153 56.020 54.840 0.046 0.000 0.915 23 L CB -0.270 41.829 42.059 0.067 0.000 1.160 23 L HN 0.840 nan 8.230 nan 0.000 0.494 24 G N 3.638 112.456 108.800 0.029 0.000 2.284 24 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 24 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 24 G C 1.112 176.017 174.900 0.009 0.000 1.009 24 G CA 0.174 45.285 45.100 0.018 0.000 0.625 24 G HN 0.621 nan 8.290 nan 0.000 0.501 25 R N -0.309 120.198 120.500 0.012 0.000 2.308 25 R HA 0.420 4.760 4.340 0.000 0.000 0.202 25 R C 2.204 178.507 176.300 0.006 0.000 0.898 25 R CA 1.079 57.183 56.100 0.007 0.000 1.046 25 R CB 0.212 30.517 30.300 0.009 0.000 1.026 25 R HN 0.584 nan 8.270 nan 0.000 0.512 26 L N -0.663 120.567 121.223 0.011 0.000 2.362 26 L HA 0.351 4.691 4.340 0.000 0.000 0.204 26 L C 2.016 178.893 176.870 0.011 0.000 1.060 26 L CA 1.282 56.130 54.840 0.012 0.000 0.827 26 L CB -0.407 41.664 42.059 0.020 0.000 1.027 26 L HN -0.044 nan 8.230 nan 0.000 0.474 27 A N -0.123 122.705 122.820 0.013 0.000 1.873 27 A HA -0.300 4.020 4.320 0.000 0.000 0.218 27 A C 2.407 179.990 177.584 -0.002 0.000 1.193 27 A CA 3.009 55.052 52.037 0.009 0.000 0.629 27 A CB -1.661 17.342 19.000 0.004 0.000 0.826 27 A HN 0.635 nan 8.150 nan 0.000 0.447 28 T N -0.527 114.022 114.554 -0.008 0.000 2.565 28 T HA -0.321 4.029 4.350 0.000 0.000 0.265 28 T C 1.864 176.555 174.700 -0.015 0.000 1.082 28 T CA 2.486 64.576 62.100 -0.016 0.000 1.173 28 T CB -0.503 68.355 68.868 -0.017 0.000 0.864 28 T HN 0.606 nan 8.240 nan 0.000 0.425 29 K N 0.452 120.846 120.400 -0.009 0.000 2.026 29 K HA 0.042 4.362 4.320 0.000 0.000 0.208 29 K C 2.411 179.011 176.600 0.000 0.000 1.048 29 K CA 1.808 58.092 56.287 -0.006 0.000 0.929 29 K CB -0.455 32.042 32.500 -0.005 0.000 0.713 29 K HN 0.477 nan 8.250 nan 0.000 0.439 30 I N 1.224 121.795 120.570 0.002 0.000 2.502 30 I HA -0.300 3.870 4.170 0.000 0.000 0.258 30 I C 2.397 178.513 176.117 -0.002 0.000 1.172 30 I CA 0.851 62.152 61.300 0.002 0.000 1.430 30 I CB -0.458 37.545 38.000 0.006 0.000 1.086 30 I HN 0.197 nan 8.210 nan 0.000 0.440 31 A N 1.219 124.035 122.820 -0.006 0.000 1.843 31 A HA -0.139 4.181 4.320 0.000 0.000 0.213 31 A C 2.457 180.027 177.584 -0.024 0.000 1.239 31 A CA 1.879 53.908 52.037 -0.013 0.000 0.606 31 A CB -1.242 17.747 19.000 -0.019 0.000 0.903 31 A HN 0.408 nan 8.150 nan 0.000 0.455 32 T N -0.263 114.270 114.554 -0.035 0.000 2.714 32 T HA -0.243 4.107 4.350 0.000 0.000 0.268 32 T C 1.683 176.370 174.700 -0.021 0.000 1.036 32 T CA 1.729 63.791 62.100 -0.065 0.000 1.148 32 T CB -0.547 68.286 68.868 -0.058 0.000 0.856 32 T HN 0.116 nan 8.240 nan 0.000 0.462 33 L N 0.094 121.349 121.223 0.053 0.000 2.017 33 L HA 0.050 4.390 4.340 0.000 0.000 0.208 33 L C 2.404 179.317 176.870 0.071 0.000 1.073 33 L CA 1.243 56.176 54.840 0.156 0.000 0.745 33 L CB -1.023 41.093 42.059 0.096 0.000 0.894 33 L HN 0.177 nan 8.230 nan 0.000 0.432 34 L N 0.091 121.313 121.223 -0.002 0.000 2.043 34 L HA -0.201 4.139 4.340 0.000 0.000 0.212 34 L C 2.027 178.875 176.870 -0.037 0.000 1.075 34 L CA 1.816 56.627 54.840 -0.050 0.000 0.752 34 L CB -0.917 41.110 42.059 -0.054 0.000 0.891 34 L HN 0.457 nan 8.230 nan 0.000 0.432 35 R N -0.917 119.574 120.500 -0.015 0.000 2.893 35 R HA 0.401 4.741 4.340 0.000 0.000 0.317 35 R C 0.893 177.220 176.300 0.044 0.000 1.239 35 R CA 0.352 56.497 56.100 0.074 0.000 1.128 35 R CB -0.907 29.474 30.300 0.135 0.000 1.377 35 R HN 0.163 nan 8.270 nan 0.000 0.583 36 G N 2.109 110.845 108.800 -0.108 0.000 2.242 36 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 36 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 36 G C 0.375 174.973 174.900 -0.504 0.000 0.832 36 G CA 0.567 45.407 45.100 -0.434 0.000 1.181 36 G HN 0.542 nan 8.290 nan 0.000 0.428 37 K N -0.039 119.978 120.400 -0.640 0.000 2.469 37 K HA 0.121 4.441 4.320 0.000 0.000 0.201 37 K C 1.781 178.135 176.600 -0.409 0.000 1.028 37 K CA 0.414 56.251 56.287 -0.749 0.000 1.170 37 K CB 0.020 32.062 32.500 -0.762 0.000 0.874 37 K HN 0.870 nan 8.250 nan 0.000 0.507 38 H N -1.216 117.778 119.070 -0.127 0.000 2.506 38 H HA 0.089 4.645 4.556 0.000 0.000 0.289 38 H C 0.009 175.329 175.328 -0.012 0.000 1.009 38 H CA -0.417 55.590 56.048 -0.069 0.000 1.303 38 H CB -0.024 29.713 29.762 -0.042 0.000 1.453 38 H HN -0.020 nan 8.280 nan 0.000 0.526 39 R N 3.424 123.974 120.500 0.083 0.000 2.316 39 R HA 0.207 4.547 4.340 0.000 0.000 0.314 39 R C -2.090 174.286 176.300 0.127 0.000 1.069 39 R CA -1.580 54.614 56.100 0.156 0.000 0.959 39 R CB 0.320 30.727 30.300 0.178 0.000 0.987 39 R HN 0.045 nan 8.270 nan 0.000 0.446 40 P HA -0.127 nan 4.420 nan 0.000 0.240 40 P C -0.741 176.678 177.300 0.199 0.000 1.186 40 P CA 0.719 63.904 63.100 0.141 0.000 0.755 40 P CB 0.078 31.830 31.700 0.087 0.000 0.870 41 D N -1.581 118.944 120.400 0.208 0.000 2.323 41 D HA -0.042 4.598 4.640 0.000 0.000 0.239 41 D C 0.472 176.908 176.300 0.226 0.000 1.129 41 D CA -0.227 53.917 54.000 0.241 0.000 0.865 41 D CB -0.673 40.251 40.800 0.207 0.000 0.913 41 D HN 0.334 nan 8.370 nan 0.000 0.517 42 W N 1.876 123.195 121.300 0.032 0.000 2.435 42 W HA -0.004 4.656 4.660 0.000 0.000 0.337 42 W C -0.867 175.652 176.519 0.001 0.000 1.300 42 W CA 0.634 57.976 57.345 -0.005 0.000 1.298 42 W CB 0.457 29.908 29.460 -0.015 0.000 1.217 42 W HN -0.150 nan 8.180 nan 0.000 0.565 43 T N 8.378 122.407 114.554 -0.875 0.000 3.187 43 T HA 0.105 4.455 4.350 0.000 0.000 0.328 43 T C -1.268 172.711 174.700 -1.201 0.000 0.951 43 T CA -0.794 60.798 62.100 -0.847 0.000 1.049 43 T CB 1.775 70.402 68.868 -0.401 0.000 1.015 43 T HN 0.325 nan 8.240 nan 0.000 0.461 44 P HA -0.100 nan 4.420 nan 0.000 0.226 44 P C 0.666 177.727 177.300 -0.398 0.000 1.146 44 P CA 1.084 63.682 63.100 -0.836 0.000 0.773 44 P CB 0.175 31.635 31.700 -0.400 0.000 0.772 45 N N -1.322 117.171 118.700 -0.346 0.000 2.220 45 N HA -0.014 4.726 4.740 0.000 0.000 0.195 45 N C 1.282 176.691 175.510 -0.167 0.000 1.123 45 N CA -0.156 52.774 53.050 -0.200 0.000 0.874 45 N CB -0.655 37.738 38.487 -0.157 0.000 0.995 45 N HN -0.034 nan 8.380 nan 0.000 0.498 46 V N -0.211 119.580 119.914 -0.205 0.000 2.581 46 V HA 0.525 4.645 4.120 0.000 0.000 0.240 46 V C 0.482 176.522 176.094 -0.091 0.000 1.054 46 V CA 1.074 63.292 62.300 -0.136 0.000 1.076 46 V CB -0.597 31.143 31.823 -0.139 0.000 0.748 46 V HN 0.495 nan 8.190 nan 0.000 0.474 47 A N 0.573 123.336 122.820 -0.095 0.000 3.630 47 A HA -0.078 4.242 4.320 0.000 0.000 0.242 47 A C 0.002 177.581 177.584 -0.008 0.000 1.288 47 A CA 0.716 52.729 52.037 -0.039 0.000 0.791 47 A CB -2.474 16.504 19.000 -0.036 0.000 0.997 47 A HN 1.190 nan 8.150 nan 0.000 0.505 48 M N -0.548 119.059 119.600 0.011 0.000 3.145 48 M HA 0.636 5.116 4.480 0.000 0.000 0.254 48 M C 0.437 176.783 176.300 0.075 0.000 1.264 48 M CA -0.133 55.197 55.300 0.051 0.000 1.293 48 M CB 0.256 32.886 32.600 0.050 0.000 1.170 48 M HN 1.161 nan 8.290 nan 0.000 0.572 49 G N -0.437 108.390 108.800 0.044 0.000 2.568 49 G HA2 0.657 4.617 3.960 0.000 0.000 0.313 49 G HA3 0.657 4.617 3.960 0.000 0.000 0.313 49 G C -1.245 173.674 174.900 0.031 0.000 1.227 49 G CA -0.748 44.365 45.100 0.023 0.000 0.979 49 G HN 0.434 nan 8.290 nan 0.000 0.486 50 D N -0.308 120.130 120.400 0.064 0.000 2.313 50 D HA 0.305 4.945 4.640 0.000 0.000 0.247 50 D C -0.373 175.882 176.300 -0.075 0.000 1.094 50 D CA 0.285 54.332 54.000 0.078 0.000 0.925 50 D CB 1.337 42.216 40.800 0.132 0.000 1.188 50 D HN -0.005 nan 8.370 nan 0.000 0.430 51 F N 0.389 120.081 119.950 -0.429 0.000 2.389 51 F HA 0.259 4.786 4.527 0.000 0.000 0.337 51 F C 0.611 176.163 175.800 -0.413 0.000 1.112 51 F CA -0.409 57.186 58.000 -0.674 0.000 1.192 51 F CB 0.989 38.961 39.000 -1.714 0.000 1.185 51 F HN -0.109 nan 8.300 nan 0.000 0.552 52 V N 3.431 123.256 119.914 -0.150 0.000 2.638 52 V HA 0.449 4.569 4.120 0.000 0.000 0.306 52 V C -0.972 175.143 176.094 0.035 0.000 1.052 52 V CA -0.875 61.405 62.300 -0.034 0.000 0.885 52 V CB 2.031 33.828 31.823 -0.042 0.000 0.999 52 V HN 0.434 nan 8.190 nan 0.000 0.424 53 V N 5.344 125.317 119.914 0.098 0.000 2.357 53 V HA 0.427 4.547 4.120 0.000 0.000 0.284 53 V C -0.150 176.003 176.094 0.098 0.000 1.018 53 V CA -0.657 61.741 62.300 0.163 0.000 0.841 53 V CB 1.720 33.646 31.823 0.172 0.000 0.991 53 V HN 0.592 nan 8.190 nan 0.000 0.437 54 V N 6.114 126.094 119.914 0.109 0.000 2.364 54 V HA 0.411 4.531 4.120 0.000 0.000 0.272 54 V C 0.147 176.336 176.094 0.159 0.000 1.036 54 V CA -0.259 62.095 62.300 0.089 0.000 0.880 54 V CB 1.611 33.467 31.823 0.055 0.000 0.991 54 V HN 0.619 nan 8.190 nan 0.000 0.460 55 V N 5.209 125.206 119.914 0.138 0.000 2.975 55 V HA 0.512 4.632 4.120 0.000 0.000 0.318 55 V C 0.678 176.854 176.094 0.136 0.000 1.077 55 V CA -0.530 61.879 62.300 0.180 0.000 1.000 55 V CB 1.568 33.484 31.823 0.156 0.000 1.066 55 V HN 1.101 nan 8.190 nan 0.000 0.452 56 N N 2.201 120.987 118.700 0.143 0.000 2.641 56 N HA -0.177 4.563 4.740 0.000 0.000 0.267 56 N C 0.303 175.869 175.510 0.093 0.000 1.087 56 N CA 0.272 53.384 53.050 0.104 0.000 0.731 56 N CB -0.341 38.194 38.487 0.080 0.000 0.886 56 N HN 1.045 nan 8.380 nan 0.000 0.547 57 A N 1.979 124.863 122.820 0.107 0.000 2.291 57 A HA 0.131 4.451 4.320 0.000 0.000 0.268 57 A C 1.018 178.644 177.584 0.070 0.000 1.579 57 A CA 0.958 53.047 52.037 0.088 0.000 0.854 57 A CB -0.173 18.883 19.000 0.093 0.000 1.370 57 A HN 0.857 nan 8.150 nan 0.000 0.576 58 D N -2.127 118.311 120.400 0.063 0.000 3.294 58 D HA -0.363 4.277 4.640 0.000 0.000 0.201 58 D C 0.158 176.484 176.300 0.044 0.000 1.509 58 D CA 1.549 55.578 54.000 0.048 0.000 0.998 58 D CB -0.754 40.071 40.800 0.041 0.000 0.630 58 D HN 0.695 nan 8.370 nan 0.000 0.696 59 K N -1.151 119.269 120.400 0.034 0.000 3.526 59 K HA -0.252 4.068 4.320 0.000 0.000 0.295 59 K C 0.865 177.483 176.600 0.030 0.000 1.171 59 K CA 1.843 58.149 56.287 0.031 0.000 1.040 59 K CB -2.260 30.261 32.500 0.035 0.000 1.370 59 K HN 0.728 nan 8.250 nan 0.000 0.417 60 I N 1.437 122.028 120.570 0.035 0.000 2.815 60 I HA 0.024 4.194 4.170 0.000 0.000 0.291 60 I C 0.965 177.100 176.117 0.029 0.000 1.209 60 I CA -0.189 61.132 61.300 0.035 0.000 1.431 60 I CB 0.240 38.267 38.000 0.044 0.000 1.351 60 I HN -0.119 nan 8.210 nan 0.000 0.585 61 R N 4.236 124.752 120.500 0.027 0.000 2.549 61 R HA 0.779 5.120 4.340 0.000 0.000 0.259 61 R C -0.601 175.715 176.300 0.027 0.000 1.095 61 R CA -1.128 54.986 56.100 0.023 0.000 1.148 61 R CB 1.390 31.701 30.300 0.019 0.000 1.181 61 R HN 0.638 nan 8.270 nan 0.000 0.571 62 V N 0.441 120.369 119.914 0.024 0.000 2.818 62 V HA 0.143 4.263 4.120 0.000 0.000 0.283 62 V C 0.078 176.185 176.094 0.022 0.000 1.366 62 V CA -0.303 62.014 62.300 0.028 0.000 0.934 62 V CB 1.605 33.449 31.823 0.035 0.000 1.100 62 V HN 1.012 nan 8.190 nan 0.000 0.447 63 T N 3.870 118.436 114.554 0.021 0.000 2.704 63 T HA 0.448 4.798 4.350 0.000 0.000 0.389 63 T C 1.362 176.073 174.700 0.017 0.000 1.067 63 T CA 0.730 62.840 62.100 0.017 0.000 1.082 63 T CB -0.392 68.486 68.868 0.016 0.000 1.171 63 T HN 2.525 nan 8.240 nan 0.000 0.518 64 G N 0.483 109.292 108.800 0.015 0.000 2.522 64 G HA2 -0.325 3.635 3.960 0.000 0.000 0.436 64 G HA3 -0.325 3.635 3.960 0.000 0.000 0.436 64 G C 0.394 175.302 174.900 0.013 0.000 1.353 64 G CA 0.676 45.784 45.100 0.014 0.000 0.917 64 G HN 0.912 nan 8.290 nan 0.000 0.527 65 K N 0.608 121.016 120.400 0.013 0.000 2.458 65 K HA 0.083 4.403 4.320 0.000 0.000 0.194 65 K C 2.265 178.873 176.600 0.013 0.000 1.024 65 K CA 0.281 56.575 56.287 0.011 0.000 1.108 65 K CB 0.112 32.618 32.500 0.010 0.000 0.846 65 K HN 0.337 nan 8.250 nan 0.000 0.518 66 K N 0.998 121.410 120.400 0.020 0.000 2.097 66 K HA -0.256 4.064 4.320 0.000 0.000 0.223 66 K C 1.805 178.414 176.600 0.015 0.000 1.049 66 K CA 1.720 58.024 56.287 0.028 0.000 0.956 66 K CB -0.907 31.614 32.500 0.036 0.000 0.746 66 K HN 0.144 nan 8.250 nan 0.000 0.461 67 L N 1.206 122.431 121.223 0.004 0.000 2.103 67 L HA -0.236 4.104 4.340 0.000 0.000 0.215 67 L C 2.279 179.137 176.870 -0.019 0.000 1.080 67 L CA 1.907 56.739 54.840 -0.014 0.000 0.764 67 L CB -0.513 41.539 42.059 -0.012 0.000 0.890 67 L HN 0.344 nan 8.230 nan 0.000 0.435 68 E N -1.819 118.377 120.200 -0.007 0.000 2.201 68 E HA -0.053 4.297 4.350 0.000 0.000 0.193 68 E C 2.159 178.761 176.600 0.003 0.000 0.957 68 E CA 0.092 56.488 56.400 -0.006 0.000 0.858 68 E CB -0.020 29.679 29.700 -0.003 0.000 0.816 68 E HN 0.473 nan 8.360 nan 0.000 0.475 69 Q N 1.431 121.239 119.800 0.012 0.000 1.969 69 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 69 Q C 0.962 176.985 176.000 0.039 0.000 0.978 69 Q CA 0.703 56.520 55.803 0.023 0.000 0.830 69 Q CB -0.560 28.194 28.738 0.026 0.000 0.896 69 Q HN -0.071 nan 8.270 nan 0.000 0.431 70 K N 1.414 121.846 120.400 0.053 0.000 2.513 70 K HA -0.061 4.259 4.320 0.000 0.000 0.275 70 K C -0.735 175.933 176.600 0.113 0.000 1.025 70 K CA 0.599 56.948 56.287 0.104 0.000 1.125 70 K CB -0.119 32.456 32.500 0.126 0.000 0.843 70 K HN 0.086 nan 8.250 nan 0.000 0.486 71 I N 5.803 126.479 120.570 0.177 0.000 2.447 71 I HA 0.189 4.359 4.170 0.000 0.000 0.287 71 I C -0.814 175.501 176.117 0.330 0.000 1.023 71 I CA -1.171 60.239 61.300 0.184 0.000 1.083 71 I CB 1.087 39.147 38.000 0.100 0.000 1.245 71 I HN 0.474 nan 8.210 nan 0.000 0.434 72 Y N 3.923 124.218 120.300 -0.010 0.000 2.320 72 Y HA 0.471 5.021 4.550 0.000 0.000 0.324 72 Y C 0.671 176.549 175.900 -0.037 0.000 1.190 72 Y CA -0.957 57.115 58.100 -0.045 0.000 1.215 72 Y CB 1.593 40.000 38.460 -0.088 0.000 1.221 72 Y HN 0.401 nan 8.280 nan 0.000 0.486 73 T N 4.041 118.624 114.554 0.048 0.000 2.907 73 T HA 0.702 5.052 4.350 0.000 0.000 0.292 73 T C -0.610 174.104 174.700 0.025 0.000 1.043 73 T CA -1.099 61.028 62.100 0.046 0.000 1.003 73 T CB 1.568 70.462 68.868 0.042 0.000 1.084 73 T HN 0.419 nan 8.240 nan 0.000 0.483 74 R N 1.517 122.052 120.500 0.057 0.000 2.713 74 R HA 0.182 4.522 4.340 0.000 0.000 0.282 74 R C -1.774 174.588 176.300 0.103 0.000 1.472 74 R CA -0.725 55.407 56.100 0.054 0.000 1.060 74 R CB 1.160 31.472 30.300 0.020 0.000 1.237 74 R HN 0.673 nan 8.270 nan 0.000 0.484 75 Y N 3.448 123.754 120.300 0.009 0.000 2.393 75 Y HA 0.157 4.707 4.550 0.000 0.000 0.338 75 Y C 0.825 176.747 175.900 0.036 0.000 1.029 75 Y CA -0.180 57.933 58.100 0.022 0.000 1.239 75 Y CB 0.668 39.137 38.460 0.015 0.000 1.170 75 Y HN 0.652 nan 8.280 nan 0.000 0.515 76 S N 3.445 118.894 115.700 -0.418 0.000 2.207 76 S HA 0.360 4.830 4.470 0.000 0.000 0.226 76 S C 1.393 175.552 174.600 -0.735 0.000 1.286 76 S CA 0.197 58.185 58.200 -0.352 0.000 1.004 76 S CB -0.170 62.953 63.200 -0.127 0.000 0.907 76 S HN 0.891 nan 8.310 nan 0.000 0.443 77 G N -1.390 107.228 108.800 -0.303 0.000 2.724 77 G HA2 0.279 4.239 3.960 0.000 0.000 0.205 77 G HA3 0.279 4.239 3.960 0.000 0.000 0.205 77 G C -0.101 174.614 174.900 -0.307 0.000 1.112 77 G CA -0.241 44.621 45.100 -0.396 0.000 0.793 77 G HN 0.563 nan 8.290 nan 0.000 0.526 78 Y N 1.523 121.710 120.300 -0.189 0.000 2.335 78 Y HA 0.363 4.913 4.550 0.000 0.000 0.348 78 Y C -1.809 174.119 175.900 0.047 0.000 1.280 78 Y CA -2.370 55.700 58.100 -0.049 0.000 1.504 78 Y CB -0.357 38.076 38.460 -0.045 0.000 1.366 78 Y HN -0.059 nan 8.280 nan 0.000 0.621 79 P HA 0.173 nan 4.420 nan 0.000 0.271 79 P C 0.226 177.624 177.300 0.163 0.000 1.216 79 P CA 0.694 63.895 63.100 0.168 0.000 0.776 79 P CB 0.563 32.330 31.700 0.113 0.000 0.881 80 G N 2.308 111.200 108.800 0.153 0.000 2.283 80 G HA2 -0.175 3.785 3.960 0.000 0.000 0.280 80 G HA3 -0.175 3.785 3.960 0.000 0.000 0.280 80 G C 0.660 175.638 174.900 0.130 0.000 1.029 80 G CA 0.062 45.233 45.100 0.119 0.000 0.840 80 G HN 0.880 nan 8.290 nan 0.000 0.505 81 G N -0.986 107.931 108.800 0.195 0.000 4.291 81 G HA2 0.481 4.441 3.960 0.000 0.000 0.304 81 G HA3 0.481 4.441 3.960 0.000 0.000 0.304 81 G C 1.080 176.105 174.900 0.208 0.000 1.264 81 G CA 0.434 45.618 45.100 0.141 0.000 1.039 81 G HN 0.552 nan 8.290 nan 0.000 0.578 82 L N 0.454 121.809 121.223 0.220 0.000 2.109 82 L HA 0.320 4.660 4.340 0.000 0.000 0.207 82 L C 1.408 178.356 176.870 0.131 0.000 1.086 82 L CA 0.756 55.724 54.840 0.214 0.000 0.760 82 L CB -0.323 41.811 42.059 0.125 0.000 0.910 82 L HN 0.325 nan 8.230 nan 0.000 0.437 83 K N 1.330 121.782 120.400 0.087 0.000 5.307 83 K HA -0.225 4.095 4.320 0.000 0.000 0.461 83 K C -0.800 175.835 176.600 0.059 0.000 1.070 83 K CA 0.945 57.266 56.287 0.057 0.000 1.173 83 K CB -0.580 31.944 32.500 0.041 0.000 1.918 83 K HN 0.566 nan 8.250 nan 0.000 0.321 84 K N 4.081 124.512 120.400 0.052 0.000 2.207 84 K HA 0.641 4.961 4.320 0.000 0.000 0.255 84 K C -0.167 176.460 176.600 0.046 0.000 0.941 84 K CA -0.945 55.377 56.287 0.057 0.000 0.825 84 K CB 1.602 34.135 32.500 0.055 0.000 1.119 84 K HN 0.251 nan 8.250 nan 0.000 0.430 85 I N 2.483 123.086 120.570 0.056 0.000 2.545 85 I HA 0.353 4.523 4.170 0.000 0.000 0.292 85 I C -2.373 173.740 176.117 -0.007 0.000 1.040 85 I CA -2.577 58.734 61.300 0.019 0.000 1.068 85 I CB 2.633 40.640 38.000 0.011 0.000 1.251 85 I HN 0.548 nan 8.210 nan 0.000 0.424 86 P HA 0.172 nan 4.420 nan 0.000 0.278 86 P C 0.743 177.931 177.300 -0.187 0.000 1.258 86 P CA -0.499 62.559 63.100 -0.069 0.000 0.811 86 P CB 1.690 33.366 31.700 -0.040 0.000 1.063 87 L N 0.513 121.612 121.223 -0.206 0.000 2.042 87 L HA -0.225 4.115 4.340 0.000 0.000 0.210 87 L C 2.373 179.124 176.870 -0.198 0.000 1.076 87 L CA 1.874 56.534 54.840 -0.300 0.000 0.749 87 L CB -0.426 41.538 42.059 -0.158 0.000 0.893 87 L HN 0.437 nan 8.230 nan 0.000 0.432 88 E N -0.282 119.848 120.200 -0.116 0.000 2.012 88 E HA -0.320 4.030 4.350 0.000 0.000 0.211 88 E C 2.078 178.621 176.600 -0.095 0.000 1.029 88 E CA 1.474 57.825 56.400 -0.082 0.000 0.867 88 E CB -0.268 29.398 29.700 -0.056 0.000 0.790 88 E HN 0.211 nan 8.360 nan 0.000 0.482 89 K N 0.163 120.509 120.400 -0.089 0.000 2.184 89 K HA -0.246 4.074 4.320 0.000 0.000 0.210 89 K C 2.020 178.560 176.600 -0.101 0.000 1.048 89 K CA 1.468 57.705 56.287 -0.084 0.000 0.931 89 K CB -0.293 32.167 32.500 -0.068 0.000 0.718 89 K HN 0.202 nan 8.250 nan 0.000 0.465 90 M N 0.110 119.625 119.600 -0.141 0.000 2.074 90 M HA -0.131 4.349 4.480 0.000 0.000 0.259 90 M C 2.472 178.724 176.300 -0.080 0.000 1.079 90 M CA 1.308 56.534 55.300 -0.124 0.000 1.119 90 M CB -1.069 31.375 32.600 -0.261 0.000 1.297 90 M HN 0.081 nan 8.290 nan 0.000 0.416 91 L N 0.085 121.258 121.223 -0.082 0.000 2.064 91 L HA -0.232 4.108 4.340 0.000 0.000 0.216 91 L C 2.213 179.054 176.870 -0.048 0.000 1.077 91 L CA 1.453 56.268 54.840 -0.041 0.000 0.766 91 L CB -0.856 41.181 42.059 -0.037 0.000 0.890 91 L HN 0.358 nan 8.230 nan 0.000 0.435 92 A N -2.494 120.285 122.820 -0.068 0.000 2.261 92 A HA -0.010 4.310 4.320 0.000 0.000 0.208 92 A C 1.898 179.411 177.584 -0.118 0.000 1.223 92 A CA 1.529 53.522 52.037 -0.073 0.000 0.833 92 A CB -0.292 18.669 19.000 -0.064 0.000 0.830 92 A HN 0.444 nan 8.150 nan 0.000 0.483 93 T N -2.697 111.758 114.554 -0.165 0.000 3.525 93 T HA 0.157 4.507 4.350 0.000 0.000 0.286 93 T C -0.054 174.306 174.700 -0.565 0.000 0.944 93 T CA 0.162 62.042 62.100 -0.368 0.000 1.063 93 T CB 0.285 68.914 68.868 -0.399 0.000 1.179 93 T HN 0.434 nan 8.240 nan 0.000 0.493 94 H N 1.324 120.395 119.070 0.002 0.000 2.823 94 H HA 0.302 4.858 4.556 0.000 0.000 0.222 94 H C -2.195 173.147 175.328 0.024 0.000 1.414 94 H CA -1.121 54.938 56.048 0.019 0.000 1.289 94 H CB 1.133 30.909 29.762 0.024 0.000 1.970 94 H HN 0.340 nan 8.280 nan 0.000 0.517 95 P HA -0.253 nan 4.420 nan 0.000 0.218 95 P C 1.389 178.745 177.300 0.094 0.000 1.146 95 P CA 1.413 64.552 63.100 0.065 0.000 0.820 95 P CB 0.495 32.221 31.700 0.043 0.000 0.778 96 E N 1.462 121.727 120.200 0.109 0.000 2.047 96 E HA -0.190 4.160 4.350 0.000 0.000 0.191 96 E C 2.078 178.750 176.600 0.121 0.000 0.987 96 E CA 1.016 57.472 56.400 0.094 0.000 0.799 96 E CB -1.164 28.576 29.700 0.068 0.000 0.752 96 E HN 0.262 nan 8.360 nan 0.000 0.449 97 R N 0.826 121.413 120.500 0.146 0.000 2.139 97 R HA -0.106 4.234 4.340 0.000 0.000 0.243 97 R C 2.610 179.060 176.300 0.250 0.000 1.145 97 R CA 1.480 57.688 56.100 0.181 0.000 0.976 97 R CB -0.645 29.753 30.300 0.162 0.000 0.866 97 R HN 0.079 nan 8.270 nan 0.000 0.449 98 V N 1.436 121.489 119.914 0.231 0.000 2.252 98 V HA -0.272 3.848 4.120 0.000 0.000 0.249 98 V C 2.278 178.524 176.094 0.254 0.000 1.056 98 V CA 1.783 64.257 62.300 0.290 0.000 1.022 98 V CB -0.520 31.395 31.823 0.154 0.000 0.641 98 V HN 0.366 nan 8.190 nan 0.000 0.445 99 L N -0.398 120.926 121.223 0.169 0.000 2.131 99 L HA -0.084 4.256 4.340 0.000 0.000 0.206 99 L C 2.468 179.426 176.870 0.146 0.000 1.087 99 L CA 1.751 56.669 54.840 0.132 0.000 0.767 99 L CB -0.748 41.367 42.059 0.092 0.000 0.917 99 L HN 0.475 nan 8.230 nan 0.000 0.441 100 E N -0.576 119.730 120.200 0.176 0.000 2.026 100 E HA -0.364 3.986 4.350 0.000 0.000 0.206 100 E C 2.033 178.779 176.600 0.244 0.000 1.028 100 E CA 2.074 58.626 56.400 0.252 0.000 0.845 100 E CB -0.287 29.575 29.700 0.269 0.000 0.772 100 E HN 0.549 nan 8.360 nan 0.000 0.462 101 H N 0.235 119.357 119.070 0.087 0.000 2.289 101 H HA -0.171 4.385 4.556 0.000 0.000 0.294 101 H C 1.833 177.135 175.328 -0.044 0.000 1.095 101 H CA 2.333 58.362 56.048 -0.031 0.000 1.256 101 H CB -0.476 29.254 29.762 -0.053 0.000 1.359 101 H HN 0.221 nan 8.280 nan 0.000 0.487 102 A N -0.103 122.700 122.820 -0.029 0.000 1.903 102 A HA -0.226 4.094 4.320 0.000 0.000 0.219 102 A C 2.791 180.314 177.584 -0.102 0.000 1.191 102 A CA 2.481 54.465 52.037 -0.089 0.000 0.638 102 A CB -1.173 17.852 19.000 0.041 0.000 0.823 102 A HN 0.359 nan 8.150 nan 0.000 0.451 103 V N 0.337 120.240 119.914 -0.018 0.000 2.323 103 V HA -0.251 3.869 4.120 0.000 0.000 0.244 103 V C 2.512 178.586 176.094 -0.033 0.000 1.041 103 V CA 2.303 64.604 62.300 0.003 0.000 1.025 103 V CB -0.751 31.115 31.823 0.072 0.000 0.656 103 V HN 0.798 nan 8.190 nan 0.000 0.451 104 K N 1.012 121.382 120.400 -0.049 0.000 2.077 104 K HA -0.252 4.068 4.320 0.000 0.000 0.213 104 K C 1.958 178.429 176.600 -0.214 0.000 1.051 104 K CA 2.288 58.455 56.287 -0.200 0.000 0.929 104 K CB -0.838 31.369 32.500 -0.488 0.000 0.715 104 K HN 0.476 nan 8.250 nan 0.000 0.451 105 G N 0.194 108.825 108.800 -0.281 0.000 2.535 105 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 105 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 105 G C 1.173 175.983 174.900 -0.150 0.000 1.122 105 G CA 0.676 45.625 45.100 -0.252 0.000 0.769 105 G HN 0.346 nan 8.290 nan 0.000 0.549 106 M N -0.143 119.390 119.600 -0.111 0.000 2.371 106 M HA 0.383 4.863 4.480 0.000 0.000 0.246 106 M C 0.060 176.332 176.300 -0.047 0.000 1.103 106 M CA 0.040 55.298 55.300 -0.070 0.000 1.010 106 M CB 0.639 33.206 32.600 -0.056 0.000 1.457 106 M HN -0.057 nan 8.290 nan 0.000 0.486 107 L N 0.973 122.168 121.223 -0.047 0.000 2.307 107 L HA 0.428 4.768 4.340 0.000 0.000 0.282 107 L C -2.035 174.819 176.870 -0.026 0.000 1.051 107 L CA -2.030 52.798 54.840 -0.021 0.000 0.804 107 L CB 0.912 42.973 42.059 0.003 0.000 1.197 107 L HN -0.185 nan 8.230 nan 0.000 0.431 108 P HA -0.077 nan 4.420 nan 0.000 0.269 108 P C -0.129 177.161 177.300 -0.017 0.000 1.200 108 P CA 0.026 63.124 63.100 -0.003 0.000 0.779 108 P CB 0.466 32.179 31.700 0.022 0.000 0.841 109 K N 1.027 121.415 120.400 -0.020 0.000 2.305 109 K HA 0.085 4.406 4.320 0.000 0.000 0.199 109 K C 1.410 177.997 176.600 -0.021 0.000 1.047 109 K CA 0.572 56.842 56.287 -0.028 0.000 0.976 109 K CB -0.758 31.725 32.500 -0.028 0.000 0.765 109 K HN 0.600 nan 8.250 nan 0.000 0.474 110 G N 2.298 111.091 108.800 -0.013 0.000 2.583 110 G HA2 0.053 4.013 3.960 0.000 0.000 0.275 110 G HA3 0.053 4.013 3.960 0.000 0.000 0.275 110 G C -1.708 173.186 174.900 -0.009 0.000 1.342 110 G CA -0.809 44.284 45.100 -0.012 0.000 1.030 110 G HN -0.058 nan 8.290 nan 0.000 0.520 111 P HA -0.082 nan 4.420 nan 0.000 0.219 111 P C 1.929 179.227 177.300 -0.004 0.000 1.146 111 P CA 0.299 63.396 63.100 -0.005 0.000 0.808 111 P CB 0.142 31.837 31.700 -0.007 0.000 0.779 112 L N -0.377 120.842 121.223 -0.008 0.000 2.068 112 L HA 0.116 4.456 4.340 0.000 0.000 0.204 112 L C 2.274 179.145 176.870 0.002 0.000 1.076 112 L CA 2.192 57.026 54.840 -0.009 0.000 0.753 112 L CB -1.770 40.279 42.059 -0.017 0.000 0.910 112 L HN -0.051 nan 8.230 nan 0.000 0.439 113 G N -0.515 108.288 108.800 0.006 0.000 2.469 113 G HA2 -0.314 3.646 3.960 0.000 0.000 0.219 113 G HA3 -0.314 3.646 3.960 0.000 0.000 0.219 113 G C 1.814 176.730 174.900 0.027 0.000 1.150 113 G CA 0.973 46.080 45.100 0.013 0.000 0.763 113 G HN 0.395 nan 8.290 nan 0.000 0.561 114 R N -0.570 119.943 120.500 0.022 0.000 2.090 114 R HA 0.110 4.450 4.340 0.000 0.000 0.228 114 R C 2.671 179.013 176.300 0.071 0.000 1.110 114 R CA 0.763 56.894 56.100 0.051 0.000 0.973 114 R CB -0.229 30.086 30.300 0.025 0.000 0.869 114 R HN 0.214 nan 8.270 nan 0.000 0.440 115 R N 0.755 121.271 120.500 0.026 0.000 2.148 115 R HA -0.052 4.288 4.340 0.000 0.000 0.227 115 R C 1.962 178.238 176.300 -0.039 0.000 1.103 115 R CA 0.944 57.044 56.100 -0.000 0.000 0.983 115 R CB -0.005 30.288 30.300 -0.012 0.000 0.874 115 R HN 0.223 nan 8.270 nan 0.000 0.451 116 L N -0.573 120.635 121.223 -0.024 0.000 2.109 116 L HA -0.134 4.206 4.340 0.000 0.000 0.207 116 L C 2.200 179.030 176.870 -0.065 0.000 1.086 116 L CA 0.834 55.630 54.840 -0.074 0.000 0.760 116 L CB -0.606 41.435 42.059 -0.030 0.000 0.910 116 L HN 0.176 nan 8.230 nan 0.000 0.437 117 F N 1.933 121.816 119.950 -0.110 0.000 2.307 117 F HA -0.220 4.307 4.527 0.000 0.000 0.301 117 F C 2.127 177.858 175.800 -0.115 0.000 1.076 117 F CA 1.453 59.393 58.000 -0.101 0.000 1.383 117 F CB -0.203 38.756 39.000 -0.068 0.000 1.055 117 F HN -0.032 nan 8.300 nan 0.000 0.526 118 K N -0.385 119.875 120.400 -0.233 0.000 2.365 118 K HA 0.057 4.377 4.320 0.000 0.000 0.197 118 K C 1.397 177.781 176.600 -0.361 0.000 1.042 118 K CA 0.363 56.473 56.287 -0.294 0.000 0.987 118 K CB -0.061 32.373 32.500 -0.110 0.000 0.779 118 K HN 0.078 nan 8.250 nan 0.000 0.484 119 R N 1.222 121.425 120.500 -0.495 0.000 2.325 119 R HA 0.131 4.471 4.340 0.000 0.000 0.214 119 R C 0.111 176.030 176.300 -0.635 0.000 0.961 119 R CA 0.166 55.714 56.100 -0.921 0.000 1.086 119 R CB -0.191 29.447 30.300 -1.105 0.000 1.037 119 R HN 0.149 nan 8.270 nan 0.000 0.493 120 L N 1.083 122.043 121.223 -0.439 0.000 2.343 120 L HA 0.423 4.763 4.340 0.000 0.000 0.278 120 L C -1.282 175.411 176.870 -0.295 0.000 0.996 120 L CA -0.407 54.240 54.840 -0.322 0.000 0.831 120 L CB 1.688 43.567 42.059 -0.300 0.000 1.232 120 L HN -0.178 nan 8.230 nan 0.000 0.413 121 K N 5.345 125.668 120.400 -0.130 0.000 2.339 121 K HA 0.496 4.816 4.320 0.000 0.000 0.264 121 K C -0.938 175.520 176.600 -0.236 0.000 0.986 121 K CA -0.558 55.636 56.287 -0.154 0.000 0.866 121 K CB 2.497 35.126 32.500 0.216 0.000 1.103 121 K HN 0.448 nan 8.250 nan 0.000 0.441 122 V N 4.847 124.486 119.914 -0.458 0.000 2.384 122 V HA 0.409 4.529 4.120 0.000 0.000 0.287 122 V C -1.016 174.773 176.094 -0.508 0.000 1.020 122 V CA -0.786 61.327 62.300 -0.313 0.000 0.850 122 V CB 0.511 32.252 31.823 -0.136 0.000 0.987 122 V HN 0.548 nan 8.190 nan 0.000 0.436 123 Y N 1.850 122.205 120.300 0.092 0.000 2.499 123 Y HA 0.598 5.148 4.550 0.000 0.000 0.347 123 Y C 1.051 177.004 175.900 0.089 0.000 0.987 123 Y CA -0.548 57.611 58.100 0.098 0.000 1.044 123 Y CB 2.086 40.627 38.460 0.134 0.000 1.245 123 Y HN 0.570 nan 8.280 nan 0.000 0.461 124 A N 2.086 125.044 122.820 0.229 0.000 2.015 124 A HA 0.181 4.501 4.320 0.000 0.000 0.219 124 A C 1.868 179.539 177.584 0.146 0.000 1.163 124 A CA 1.140 53.268 52.037 0.151 0.000 0.646 124 A CB -1.342 17.729 19.000 0.119 0.000 0.806 124 A HN 1.207 nan 8.150 nan 0.000 0.448 125 G N 0.348 109.255 108.800 0.178 0.000 2.503 125 G HA2 -0.262 3.698 3.960 0.000 0.000 0.672 125 G HA3 -0.262 3.698 3.960 0.000 0.000 0.672 125 G C -1.493 173.464 174.900 0.095 0.000 1.398 125 G CA 0.512 45.694 45.100 0.137 0.000 0.914 125 G HN 0.544 nan 8.290 nan 0.000 0.509 126 P HA 0.299 nan 4.420 nan 0.000 0.272 126 P C -0.346 177.011 177.300 0.095 0.000 1.248 126 P CA 1.018 64.179 63.100 0.101 0.000 0.799 126 P CB 0.088 31.835 31.700 0.079 0.000 0.997 127 D N -2.192 118.287 120.400 0.131 0.000 10.338 127 D HA -0.079 4.561 4.640 0.000 0.000 0.295 127 D C -0.671 175.654 176.300 0.043 0.000 2.959 127 D CA 0.520 54.556 54.000 0.059 0.000 2.744 127 D CB -1.134 39.651 40.800 -0.024 0.000 1.128 127 D HN 0.644 nan 8.370 nan 0.000 0.860 128 H N 0.649 119.644 119.070 -0.124 0.000 2.727 128 H HA 0.441 4.997 4.556 0.000 0.000 0.330 128 H C -2.544 172.678 175.328 -0.176 0.000 0.986 128 H CA -2.305 53.552 56.048 -0.318 0.000 1.251 128 H CB 1.279 30.962 29.762 -0.130 0.000 1.493 128 H HN 0.105 nan 8.280 nan 0.000 0.515 129 P HA -0.143 nan 4.420 nan 0.000 0.302 129 P C -0.550 176.766 177.300 0.027 0.000 1.472 129 P CA 0.931 63.936 63.100 -0.158 0.000 0.748 129 P CB -0.801 30.796 31.700 -0.171 0.000 1.560 130 H N -2.344 116.608 119.070 -0.197 0.000 3.155 130 H HA 0.504 5.060 4.556 0.000 0.000 0.328 130 H C -1.656 173.616 175.328 -0.094 0.000 1.059 130 H CA -1.013 54.974 56.048 -0.102 0.000 1.378 130 H CB 0.314 30.072 29.762 -0.008 0.000 1.998 130 H HN -0.221 nan 8.280 nan 0.000 0.480 131 Q N 2.778 122.485 119.800 -0.154 0.000 2.381 131 Q HA 0.739 5.079 4.340 0.000 0.000 0.263 131 Q C -1.072 174.778 176.000 -0.251 0.000 1.030 131 Q CA -0.115 55.565 55.803 -0.206 0.000 0.772 131 Q CB 1.114 29.755 28.738 -0.162 0.000 1.232 131 Q HN 0.839 nan 8.270 nan 0.000 0.476 132 A N 4.507 127.102 122.820 -0.374 0.000 3.474 132 A HA 0.513 4.833 4.320 0.000 0.000 0.251 132 A C -0.407 176.896 177.584 -0.468 0.000 1.062 132 A CA 0.141 51.901 52.037 -0.462 0.000 0.945 132 A CB -0.036 18.541 19.000 -0.705 0.000 1.296 132 A HN 0.776 nan 8.150 nan 0.000 0.592 133 Q N -0.094 119.560 119.800 -0.244 0.000 0.373 133 Q HA -0.203 4.137 4.340 0.000 0.000 0.270 133 Q C -0.518 175.442 176.000 -0.067 0.000 1.089 133 Q CA 1.431 57.157 55.803 -0.128 0.000 0.291 133 Q CB -0.256 28.417 28.738 -0.109 0.000 5.548 133 Q HN 1.734 nan 8.270 nan 0.000 0.300 134 R N -2.133 118.380 120.500 0.022 0.000 2.189 134 R HA 0.201 4.541 4.340 0.000 0.000 0.157 134 R C -2.998 173.330 176.300 0.047 0.000 1.101 134 R CA -0.504 55.631 56.100 0.059 0.000 0.700 134 R CB -0.853 29.447 30.300 0.001 0.000 1.317 134 R HN 0.282 nan 8.270 nan 0.000 0.397 135 P HA -0.114 nan 4.420 nan 0.000 0.256 135 P C -0.313 177.003 177.300 0.027 0.000 1.189 135 P CA 0.489 63.611 63.100 0.036 0.000 0.808 135 P CB 0.613 32.337 31.700 0.040 0.000 0.793 136 E N 3.698 123.909 120.200 0.018 0.000 2.415 136 E HA 0.011 4.361 4.350 0.000 0.000 0.263 136 E C -0.218 176.385 176.600 0.007 0.000 0.995 136 E CA 0.010 56.417 56.400 0.012 0.000 0.915 136 E CB 0.425 30.133 29.700 0.014 0.000 0.951 136 E HN 0.195 nan 8.360 nan 0.000 0.449 137 K N 3.828 124.229 120.400 0.003 0.000 2.350 137 K HA 0.433 4.753 4.320 0.000 0.000 0.241 137 K C -1.107 175.491 176.600 -0.004 0.000 0.994 137 K CA -0.800 55.483 56.287 -0.007 0.000 0.839 137 K CB 1.021 33.510 32.500 -0.018 0.000 1.244 137 K HN 0.506 nan 8.250 nan 0.000 0.443 138 L N 2.865 124.083 121.223 -0.008 0.000 2.387 138 L HA 0.493 4.833 4.340 0.000 0.000 0.259 138 L C -0.289 176.577 176.870 -0.007 0.000 1.050 138 L CA -0.120 54.718 54.840 -0.004 0.000 0.922 138 L CB 0.979 43.037 42.059 -0.002 0.000 1.280 138 L HN 0.935 nan 8.230 nan 0.000 0.449 139 E N 0.000 120.197 120.200 -0.005 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440