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 2wh2_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 2.268 122.680 120.400 0.020 0.000 2.293 2 K HA 0.572 4.892 4.320 0.000 0.000 0.267 2 K C -0.717 175.900 176.600 0.029 0.000 1.010 2 K CA -0.296 56.000 56.287 0.014 0.000 0.875 2 K CB 1.365 33.868 32.500 0.004 0.000 1.106 2 K HN 0.224 nan 8.250 nan 0.000 0.450 3 T N 3.208 117.779 114.554 0.028 0.000 2.939 3 T HA -0.134 4.216 4.350 0.000 0.000 0.319 3 T C -0.118 174.620 174.700 0.063 0.000 1.082 3 T CA 0.293 62.427 62.100 0.056 0.000 1.133 3 T CB -0.069 68.827 68.868 0.046 0.000 1.019 3 T HN 0.410 nan 8.240 nan 0.000 0.548 4 Y N 3.267 123.568 120.300 0.002 0.000 2.757 4 Y HA 0.257 4.807 4.550 0.000 0.000 0.344 4 Y C -0.326 175.568 175.900 -0.009 0.000 1.263 4 Y CA -0.082 58.019 58.100 0.001 0.000 1.493 4 Y CB 0.351 38.817 38.460 0.010 0.000 1.342 4 Y HN 0.308 nan 8.280 nan 0.000 0.627 5 V N 7.973 127.220 119.914 -1.113 0.000 2.482 5 V HA 0.299 4.419 4.120 0.000 0.000 0.295 5 V C -2.066 173.334 176.094 -1.157 0.000 1.026 5 V CA -1.803 60.002 62.300 -0.825 0.000 0.856 5 V CB 1.315 32.889 31.823 -0.414 0.000 1.001 5 V HN 0.726 nan 8.190 nan 0.000 0.424 6 P HA 0.308 nan 4.420 nan 0.000 0.286 6 P C -0.638 176.578 177.300 -0.140 0.000 1.278 6 P CA -0.202 62.775 63.100 -0.205 0.000 0.785 6 P CB 0.511 32.222 31.700 0.018 0.000 1.269 7 K N -1.323 119.074 120.400 -0.004 0.000 2.568 7 K HA 0.158 4.478 4.320 0.000 0.000 0.273 7 K C -0.957 175.659 176.600 0.027 0.000 0.951 7 K CA -0.726 55.558 56.287 -0.005 0.000 0.854 7 K CB 1.427 33.934 32.500 0.012 0.000 1.424 7 K HN 0.230 nan 8.250 nan 0.000 0.427 8 Q N 1.624 121.435 119.800 0.019 0.000 3.388 8 Q HA -0.100 4.240 4.340 0.000 0.000 0.342 8 Q C -0.222 175.810 176.000 0.053 0.000 1.230 8 Q CA 0.179 56.003 55.803 0.035 0.000 1.213 8 Q CB -0.747 28.009 28.738 0.030 0.000 1.143 8 Q HN 0.165 nan 8.270 nan 0.000 0.464 9 V N 1.553 121.508 119.914 0.067 0.000 2.997 9 V HA 0.096 4.216 4.120 0.000 0.000 0.311 9 V C 0.403 176.551 176.094 0.090 0.000 1.066 9 V CA -0.647 61.701 62.300 0.080 0.000 1.039 9 V CB 1.807 33.687 31.823 0.094 0.000 1.081 9 V HN 0.525 nan 8.190 nan 0.000 0.467 10 E N 4.521 124.775 120.200 0.090 0.000 2.344 10 E HA 0.218 4.568 4.350 0.000 0.000 0.270 10 E C -2.257 174.421 176.600 0.130 0.000 1.021 10 E CA -1.433 55.026 56.400 0.099 0.000 0.887 10 E CB 0.619 30.368 29.700 0.082 0.000 0.997 10 E HN 0.421 nan 8.360 nan 0.000 0.429 11 P HA 0.161 nan 4.420 nan 0.000 0.287 11 P C -1.051 176.388 177.300 0.232 0.000 1.307 11 P CA -0.389 62.832 63.100 0.203 0.000 0.777 11 P CB 0.455 32.315 31.700 0.268 0.000 0.883 12 R N 2.677 123.307 120.500 0.217 0.000 2.441 12 R HA 0.427 4.767 4.340 0.000 0.000 0.284 12 R C -0.945 175.522 176.300 0.279 0.000 1.070 12 R CA -0.560 55.693 56.100 0.255 0.000 1.047 12 R CB 0.493 30.897 30.300 0.173 0.000 1.016 12 R HN 0.243 nan 8.270 nan 0.000 0.477 13 W N 2.078 123.403 121.300 0.042 0.000 2.332 13 W HA 0.513 5.173 4.660 0.000 0.000 0.351 13 W C -0.479 176.066 176.519 0.043 0.000 1.195 13 W CA -0.365 57.018 57.345 0.064 0.000 1.334 13 W CB 1.245 30.697 29.460 -0.013 0.000 1.206 13 W HN 0.296 nan 8.180 nan 0.000 0.637 14 V N 2.899 122.952 119.914 0.232 0.000 3.130 14 V HA 0.548 4.668 4.120 0.000 0.000 0.310 14 V C -1.140 175.007 176.094 0.088 0.000 1.158 14 V CA -1.324 61.048 62.300 0.119 0.000 1.029 14 V CB 2.237 34.096 31.823 0.061 0.000 1.057 14 V HN 0.343 nan 8.190 nan 0.000 0.436 15 L N 3.462 124.704 121.223 0.032 0.000 2.436 15 L HA 0.723 5.063 4.340 0.000 0.000 0.268 15 L C -1.531 175.339 176.870 0.000 0.000 0.974 15 L CA -0.333 54.497 54.840 -0.017 0.000 0.826 15 L CB 1.529 43.549 42.059 -0.066 0.000 1.291 15 L HN 0.829 nan 8.230 nan 0.000 0.406 16 I N 3.761 124.336 120.570 0.008 0.000 2.656 16 I HA 0.380 4.550 4.170 0.000 0.000 0.292 16 I C -1.737 174.398 176.117 0.031 0.000 1.144 16 I CA -0.283 61.028 61.300 0.018 0.000 1.038 16 I CB 2.436 40.447 38.000 0.018 0.000 1.244 16 I HN 0.617 nan 8.210 nan 0.000 0.420 17 D N 6.256 126.675 120.400 0.032 0.000 2.438 17 D HA 0.460 5.100 4.640 0.000 0.000 0.257 17 D C -0.078 176.244 176.300 0.036 0.000 1.148 17 D CA -0.220 53.805 54.000 0.042 0.000 0.902 17 D CB 1.654 42.480 40.800 0.045 0.000 1.062 17 D HN 0.558 nan 8.370 nan 0.000 0.518 18 A N 3.384 126.227 122.820 0.038 0.000 2.579 18 A HA 0.148 4.468 4.320 0.000 0.000 0.273 18 A C 1.359 178.964 177.584 0.036 0.000 1.363 18 A CA -0.244 51.812 52.037 0.032 0.000 0.953 18 A CB -0.324 18.694 19.000 0.030 0.000 1.034 18 A HN 0.490 nan 8.150 nan 0.000 0.536 19 E N -0.986 119.238 120.200 0.039 0.000 2.393 19 E HA -0.080 4.270 4.350 0.000 0.000 0.201 19 E C 1.126 177.745 176.600 0.032 0.000 1.025 19 E CA 1.635 58.059 56.400 0.040 0.000 0.856 19 E CB -0.491 29.234 29.700 0.042 0.000 0.771 19 E HN 0.342 nan 8.360 nan 0.000 0.526 20 G N -0.483 108.333 108.800 0.028 0.000 3.274 20 G HA2 0.077 4.037 3.960 0.000 0.000 0.250 20 G HA3 0.077 4.037 3.960 0.000 0.000 0.250 20 G C 0.051 174.963 174.900 0.021 0.000 1.024 20 G CA -0.623 44.490 45.100 0.023 0.000 0.840 20 G HN -0.050 nan 8.290 nan 0.000 0.522 21 K N 0.846 121.260 120.400 0.023 0.000 2.098 21 K HA 0.365 4.685 4.320 0.000 0.000 0.244 21 K C -0.340 176.274 176.600 0.024 0.000 1.014 21 K CA -0.320 55.980 56.287 0.021 0.000 0.917 21 K CB 0.468 32.980 32.500 0.020 0.000 1.072 21 K HN -0.082 nan 8.250 nan 0.000 0.477 22 T N 2.257 116.824 114.554 0.022 0.000 2.743 22 T HA 0.133 4.483 4.350 0.000 0.000 0.290 22 T C 0.555 175.272 174.700 0.029 0.000 0.908 22 T CA -0.470 61.645 62.100 0.024 0.000 1.092 22 T CB -0.393 68.487 68.868 0.020 0.000 0.882 22 T HN 0.452 nan 8.240 nan 0.000 0.531 23 L N 2.929 124.175 121.223 0.038 0.000 2.578 23 L HA 0.380 4.720 4.340 0.000 0.000 0.279 23 L C 1.102 177.996 176.870 0.040 0.000 1.227 23 L CA 1.142 56.010 54.840 0.046 0.000 0.900 23 L CB -0.259 41.840 42.059 0.067 0.000 1.144 23 L HN 0.840 nan 8.230 nan 0.000 0.496 24 G N 3.639 112.457 108.800 0.030 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 1.112 176.018 174.900 0.009 0.000 1.009 24 G CA 0.172 45.282 45.100 0.017 0.000 0.625 24 G HN 0.620 nan 8.290 nan 0.000 0.501 25 R N -0.283 120.224 120.500 0.012 0.000 2.308 25 R HA 0.419 4.759 4.340 0.000 0.000 0.202 25 R C 2.219 178.523 176.300 0.007 0.000 0.898 25 R CA 1.112 57.216 56.100 0.007 0.000 1.046 25 R CB 0.199 30.505 30.300 0.009 0.000 1.026 25 R HN 0.592 nan 8.270 nan 0.000 0.512 26 L N -0.736 120.494 121.223 0.012 0.000 2.445 26 L HA 0.356 4.696 4.340 0.000 0.000 0.207 26 L C 2.011 178.888 176.870 0.012 0.000 1.053 26 L CA 1.257 56.105 54.840 0.013 0.000 0.841 26 L CB -0.398 41.674 42.059 0.021 0.000 1.074 26 L HN -0.047 nan 8.230 nan 0.000 0.479 27 A N -0.094 122.734 122.820 0.014 0.000 1.873 27 A HA -0.290 4.030 4.320 0.000 0.000 0.218 27 A C 2.400 179.983 177.584 -0.002 0.000 1.193 27 A CA 2.975 55.018 52.037 0.010 0.000 0.629 27 A CB -1.650 17.353 19.000 0.005 0.000 0.826 27 A HN 0.638 nan 8.150 nan 0.000 0.447 28 T N -0.468 114.081 114.554 -0.008 0.000 2.564 28 T HA -0.329 4.021 4.350 0.000 0.000 0.264 28 T C 1.859 176.550 174.700 -0.014 0.000 1.100 28 T CA 2.515 64.605 62.100 -0.016 0.000 1.171 28 T CB -0.522 68.337 68.868 -0.016 0.000 0.863 28 T HN 0.605 nan 8.240 nan 0.000 0.430 29 K N 0.489 120.885 120.400 -0.008 0.000 2.026 29 K HA 0.034 4.354 4.320 0.000 0.000 0.208 29 K C 2.412 179.014 176.600 0.002 0.000 1.048 29 K CA 1.831 58.115 56.287 -0.004 0.000 0.929 29 K CB -0.462 32.036 32.500 -0.002 0.000 0.713 29 K HN 0.488 nan 8.250 nan 0.000 0.439 30 I N 1.171 121.743 120.570 0.004 0.000 2.530 30 I HA -0.290 3.880 4.170 0.000 0.000 0.257 30 I C 2.381 178.498 176.117 -0.000 0.000 1.179 30 I CA 0.805 62.108 61.300 0.005 0.000 1.440 30 I CB -0.450 37.555 38.000 0.009 0.000 1.087 30 I HN 0.195 nan 8.210 nan 0.000 0.440 31 A N 1.219 124.036 122.820 -0.005 0.000 1.844 31 A HA -0.131 4.189 4.320 0.000 0.000 0.212 31 A C 2.455 180.024 177.584 -0.025 0.000 1.221 31 A CA 1.815 53.844 52.037 -0.013 0.000 0.607 31 A CB -1.218 17.770 19.000 -0.019 0.000 0.878 31 A HN 0.402 nan 8.150 nan 0.000 0.451 32 T N -0.193 114.339 114.554 -0.036 0.000 2.714 32 T HA -0.241 4.109 4.350 0.000 0.000 0.268 32 T C 1.690 176.372 174.700 -0.030 0.000 1.036 32 T CA 1.724 63.783 62.100 -0.069 0.000 1.148 32 T CB -0.548 68.284 68.868 -0.061 0.000 0.856 32 T HN 0.115 nan 8.240 nan 0.000 0.462 33 L N 0.120 121.373 121.223 0.050 0.000 2.017 33 L HA 0.044 4.384 4.340 0.000 0.000 0.208 33 L C 2.404 179.312 176.870 0.063 0.000 1.073 33 L CA 1.252 56.184 54.840 0.152 0.000 0.745 33 L CB -1.035 41.087 42.059 0.105 0.000 0.894 33 L HN 0.176 nan 8.230 nan 0.000 0.432 34 L N 0.079 121.299 121.223 -0.004 0.000 2.043 34 L HA -0.201 4.139 4.340 0.000 0.000 0.212 34 L C 2.020 178.866 176.870 -0.039 0.000 1.075 34 L CA 1.811 56.620 54.840 -0.050 0.000 0.752 34 L CB -0.911 41.116 42.059 -0.053 0.000 0.891 34 L HN 0.457 nan 8.230 nan 0.000 0.432 35 R N -0.930 119.559 120.500 -0.019 0.000 2.893 35 R HA 0.404 4.744 4.340 0.000 0.000 0.317 35 R C 0.892 177.218 176.300 0.044 0.000 1.239 35 R CA 0.347 56.491 56.100 0.073 0.000 1.128 35 R CB -0.909 29.471 30.300 0.133 0.000 1.377 35 R HN 0.159 nan 8.270 nan 0.000 0.583 36 G N 2.099 110.832 108.800 -0.112 0.000 2.242 36 G HA2 -0.335 3.626 3.960 0.000 0.000 0.265 36 G HA3 -0.335 3.626 3.960 0.000 0.000 0.265 36 G C 0.380 174.987 174.900 -0.487 0.000 0.832 36 G CA 0.573 45.417 45.100 -0.427 0.000 1.181 36 G HN 0.543 nan 8.290 nan 0.000 0.428 37 K N -0.052 119.962 120.400 -0.643 0.000 2.469 37 K HA 0.123 4.443 4.320 0.000 0.000 0.201 37 K C 1.802 178.154 176.600 -0.414 0.000 1.028 37 K CA 0.431 56.265 56.287 -0.755 0.000 1.170 37 K CB 0.024 32.066 32.500 -0.763 0.000 0.874 37 K HN 0.873 nan 8.250 nan 0.000 0.507 38 H N -1.211 117.783 119.070 -0.128 0.000 2.460 38 H HA 0.090 4.646 4.556 0.000 0.000 0.297 38 H C 0.015 175.337 175.328 -0.011 0.000 1.023 38 H CA -0.420 55.587 56.048 -0.068 0.000 1.321 38 H CB -0.040 29.698 29.762 -0.041 0.000 1.455 38 H HN -0.026 nan 8.280 nan 0.000 0.539 39 R N 3.443 124.008 120.500 0.109 0.000 2.316 39 R HA 0.201 4.541 4.340 0.000 0.000 0.314 39 R C -2.085 174.296 176.300 0.134 0.000 1.069 39 R CA -1.557 54.644 56.100 0.169 0.000 0.959 39 R CB 0.295 30.710 30.300 0.193 0.000 0.987 39 R HN 0.061 nan 8.270 nan 0.000 0.446 40 P HA -0.127 nan 4.420 nan 0.000 0.240 40 P C -0.751 176.670 177.300 0.201 0.000 1.186 40 P CA 0.706 63.893 63.100 0.145 0.000 0.755 40 P CB 0.078 31.832 31.700 0.090 0.000 0.870 41 D N -1.564 118.962 120.400 0.211 0.000 2.323 41 D HA -0.042 4.598 4.640 0.000 0.000 0.239 41 D C 0.468 176.905 176.300 0.228 0.000 1.129 41 D CA -0.225 53.921 54.000 0.242 0.000 0.865 41 D CB -0.687 40.238 40.800 0.208 0.000 0.913 41 D HN 0.337 nan 8.370 nan 0.000 0.517 42 W N 1.872 123.192 121.300 0.034 0.000 2.435 42 W HA -0.001 4.659 4.660 0.000 0.000 0.337 42 W C -0.864 175.656 176.519 0.002 0.000 1.300 42 W CA 0.625 57.967 57.345 -0.004 0.000 1.298 42 W CB 0.454 29.906 29.460 -0.013 0.000 1.217 42 W HN -0.151 nan 8.180 nan 0.000 0.565 43 T N 8.382 122.411 114.554 -0.875 0.000 3.187 43 T HA 0.104 4.454 4.350 0.000 0.000 0.328 43 T C -1.278 172.703 174.700 -1.199 0.000 0.951 43 T CA -0.795 60.798 62.100 -0.845 0.000 1.049 43 T CB 1.750 70.380 68.868 -0.396 0.000 1.015 43 T HN 0.323 nan 8.240 nan 0.000 0.461 44 P HA -0.097 nan 4.420 nan 0.000 0.229 44 P C 0.639 177.701 177.300 -0.397 0.000 1.150 44 P CA 1.061 63.660 63.100 -0.836 0.000 0.765 44 P CB 0.160 31.622 31.700 -0.395 0.000 0.783 45 N N -1.433 117.058 118.700 -0.349 0.000 2.184 45 N HA -0.010 4.730 4.740 0.000 0.000 0.206 45 N C 1.236 176.645 175.510 -0.168 0.000 1.151 45 N CA -0.186 52.743 53.050 -0.201 0.000 0.878 45 N CB -0.589 37.803 38.487 -0.158 0.000 1.014 45 N HN -0.039 nan 8.380 nan 0.000 0.512 46 V N -0.231 119.559 119.914 -0.207 0.000 2.672 46 V HA 0.538 4.658 4.120 0.000 0.000 0.242 46 V C 0.474 176.514 176.094 -0.091 0.000 1.059 46 V CA 1.034 63.252 62.300 -0.137 0.000 1.081 46 V CB -0.568 31.172 31.823 -0.139 0.000 0.752 46 V HN 0.488 nan 8.190 nan 0.000 0.472 47 A N 0.637 123.400 122.820 -0.095 0.000 3.395 47 A HA -0.083 4.237 4.320 0.000 0.000 0.256 47 A C 0.008 177.587 177.584 -0.008 0.000 1.332 47 A CA 0.733 52.746 52.037 -0.040 0.000 0.769 47 A CB -2.479 16.499 19.000 -0.037 0.000 1.016 47 A HN 1.198 nan 8.150 nan 0.000 0.503 48 M N -0.572 119.034 119.600 0.011 0.000 3.145 48 M HA 0.638 5.118 4.480 0.000 0.000 0.254 48 M C 0.433 176.778 176.300 0.076 0.000 1.264 48 M CA -0.177 55.154 55.300 0.051 0.000 1.293 48 M CB 0.238 32.868 32.600 0.050 0.000 1.170 48 M HN 1.169 nan 8.290 nan 0.000 0.572 49 G N -0.429 108.398 108.800 0.045 0.000 2.568 49 G HA2 0.658 4.618 3.960 0.000 0.000 0.313 49 G HA3 0.658 4.618 3.960 0.000 0.000 0.313 49 G C -1.261 173.658 174.900 0.032 0.000 1.227 49 G CA -0.758 44.356 45.100 0.023 0.000 0.979 49 G HN 0.436 nan 8.290 nan 0.000 0.486 50 D N -0.282 120.156 120.400 0.063 0.000 2.313 50 D HA 0.300 4.940 4.640 0.000 0.000 0.247 50 D C -0.374 175.886 176.300 -0.067 0.000 1.094 50 D CA 0.293 54.341 54.000 0.081 0.000 0.925 50 D CB 1.340 42.222 40.800 0.137 0.000 1.188 50 D HN -0.007 nan 8.370 nan 0.000 0.430 51 F N 0.419 120.113 119.950 -0.427 0.000 2.389 51 F HA 0.252 4.779 4.527 0.000 0.000 0.337 51 F C 0.615 176.173 175.800 -0.403 0.000 1.112 51 F CA -0.405 57.194 58.000 -0.669 0.000 1.192 51 F CB 0.978 38.955 39.000 -1.704 0.000 1.185 51 F HN -0.105 nan 8.300 nan 0.000 0.552 52 V N 3.454 123.286 119.914 -0.137 0.000 2.638 52 V HA 0.460 4.580 4.120 0.000 0.000 0.306 52 V C -0.952 175.170 176.094 0.047 0.000 1.052 52 V CA -0.882 61.405 62.300 -0.022 0.000 0.885 52 V CB 2.031 33.834 31.823 -0.033 0.000 0.999 52 V HN 0.432 nan 8.190 nan 0.000 0.424 53 V N 5.248 125.228 119.914 0.108 0.000 2.357 53 V HA 0.430 4.550 4.120 0.000 0.000 0.284 53 V C -0.165 175.990 176.094 0.101 0.000 1.018 53 V CA -0.652 61.750 62.300 0.171 0.000 0.841 53 V CB 1.739 33.671 31.823 0.182 0.000 0.991 53 V HN 0.595 nan 8.190 nan 0.000 0.437 54 V N 6.113 126.095 119.914 0.114 0.000 2.364 54 V HA 0.420 4.540 4.120 0.000 0.000 0.272 54 V C 0.136 176.327 176.094 0.161 0.000 1.036 54 V CA -0.265 62.090 62.300 0.092 0.000 0.880 54 V CB 1.617 33.476 31.823 0.059 0.000 0.991 54 V HN 0.619 nan 8.190 nan 0.000 0.460 55 V N 5.188 125.184 119.914 0.136 0.000 2.994 55 V HA 0.517 4.637 4.120 0.000 0.000 0.318 55 V C 0.663 176.837 176.094 0.134 0.000 1.085 55 V CA -0.539 61.868 62.300 0.178 0.000 0.998 55 V CB 1.587 33.500 31.823 0.150 0.000 1.063 55 V HN 1.099 nan 8.190 nan 0.000 0.447 56 N N 2.149 120.934 118.700 0.142 0.000 2.641 56 N HA -0.176 4.564 4.740 0.000 0.000 0.267 56 N C 0.295 175.861 175.510 0.093 0.000 1.087 56 N CA 0.273 53.385 53.050 0.104 0.000 0.731 56 N CB -0.343 38.192 38.487 0.080 0.000 0.886 56 N HN 1.050 nan 8.380 nan 0.000 0.547 57 A N 1.990 124.874 122.820 0.107 0.000 2.291 57 A HA 0.136 4.456 4.320 0.000 0.000 0.268 57 A C 1.019 178.645 177.584 0.070 0.000 1.579 57 A CA 0.956 53.047 52.037 0.088 0.000 0.854 57 A CB -0.164 18.892 19.000 0.094 0.000 1.370 57 A HN 0.858 nan 8.150 nan 0.000 0.576 58 D N -2.121 118.318 120.400 0.064 0.000 3.251 58 D HA -0.362 4.278 4.640 0.000 0.000 0.206 58 D C 0.149 176.475 176.300 0.044 0.000 1.534 58 D CA 1.539 55.568 54.000 0.049 0.000 1.032 58 D CB -0.771 40.053 40.800 0.041 0.000 0.650 58 D HN 0.697 nan 8.370 nan 0.000 0.735 59 K N -1.124 119.296 120.400 0.034 0.000 3.526 59 K HA -0.252 4.068 4.320 0.000 0.000 0.295 59 K C 0.857 177.476 176.600 0.030 0.000 1.171 59 K CA 1.844 58.149 56.287 0.031 0.000 1.040 59 K CB -2.251 30.270 32.500 0.035 0.000 1.370 59 K HN 0.726 nan 8.250 nan 0.000 0.417 60 I N 1.394 121.985 120.570 0.035 0.000 2.752 60 I HA 0.042 4.212 4.170 0.000 0.000 0.287 60 I C 0.948 177.083 176.117 0.030 0.000 1.188 60 I CA -0.241 61.080 61.300 0.036 0.000 1.427 60 I CB 0.263 38.290 38.000 0.045 0.000 1.365 60 I HN -0.127 nan 8.210 nan 0.000 0.585 61 R N 4.278 124.794 120.500 0.027 0.000 2.541 61 R HA 0.774 5.114 4.340 0.000 0.000 0.263 61 R C -0.599 175.717 176.300 0.027 0.000 1.112 61 R CA -1.119 54.995 56.100 0.023 0.000 1.170 61 R CB 1.409 31.721 30.300 0.020 0.000 1.167 61 R HN 0.639 nan 8.270 nan 0.000 0.582 62 V N 0.451 120.379 119.914 0.024 0.000 2.818 62 V HA 0.149 4.269 4.120 0.000 0.000 0.283 62 V C 0.091 176.199 176.094 0.022 0.000 1.366 62 V CA -0.315 62.002 62.300 0.028 0.000 0.934 62 V CB 1.657 33.501 31.823 0.036 0.000 1.100 62 V HN 1.015 nan 8.190 nan 0.000 0.447 63 T N 3.871 118.438 114.554 0.021 0.000 2.704 63 T HA 0.450 4.800 4.350 0.000 0.000 0.389 63 T C 1.355 176.065 174.700 0.017 0.000 1.067 63 T CA 0.715 62.826 62.100 0.017 0.000 1.082 63 T CB -0.392 68.485 68.868 0.016 0.000 1.171 63 T HN 2.519 nan 8.240 nan 0.000 0.518 64 G N 0.487 109.296 108.800 0.015 0.000 2.522 64 G HA2 -0.326 3.634 3.960 0.000 0.000 0.436 64 G HA3 -0.326 3.634 3.960 0.000 0.000 0.436 64 G C 0.399 175.307 174.900 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 0.604 121.012 120.400 0.013 0.000 2.458 65 K HA 0.081 4.401 4.320 0.000 0.000 0.194 65 K C 2.263 178.871 176.600 0.013 0.000 1.024 65 K CA 0.291 56.585 56.287 0.011 0.000 1.108 65 K CB 0.104 32.609 32.500 0.010 0.000 0.846 65 K HN 0.332 nan 8.250 nan 0.000 0.518 66 K N 0.976 121.388 120.400 0.020 0.000 2.128 66 K HA -0.254 4.066 4.320 0.000 0.000 0.220 66 K C 1.800 178.409 176.600 0.015 0.000 1.049 66 K CA 1.710 58.014 56.287 0.028 0.000 0.948 66 K CB -0.875 31.647 32.500 0.036 0.000 0.742 66 K HN 0.150 nan 8.250 nan 0.000 0.465 67 L N 1.192 122.417 121.223 0.004 0.000 2.089 67 L HA -0.230 4.110 4.340 0.000 0.000 0.213 67 L C 2.269 179.127 176.870 -0.020 0.000 1.079 67 L CA 1.880 56.711 54.840 -0.014 0.000 0.758 67 L CB -0.499 41.553 42.059 -0.012 0.000 0.891 67 L HN 0.337 nan 8.230 nan 0.000 0.433 68 E N -1.784 118.412 120.200 -0.007 0.000 2.201 68 E HA -0.053 4.297 4.350 0.000 0.000 0.193 68 E C 2.156 178.758 176.600 0.002 0.000 0.957 68 E CA 0.091 56.487 56.400 -0.007 0.000 0.858 68 E CB -0.028 29.670 29.700 -0.003 0.000 0.816 68 E HN 0.468 nan 8.360 nan 0.000 0.475 69 Q N 1.452 121.259 119.800 0.012 0.000 1.969 69 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 69 Q C 0.972 176.996 176.000 0.039 0.000 0.978 69 Q CA 0.724 56.541 55.803 0.023 0.000 0.830 69 Q CB -0.571 28.182 28.738 0.025 0.000 0.896 69 Q HN -0.071 nan 8.270 nan 0.000 0.431 70 K N 1.398 121.830 120.400 0.054 0.000 2.513 70 K HA -0.060 4.260 4.320 0.000 0.000 0.275 70 K C -0.737 175.931 176.600 0.113 0.000 1.025 70 K CA 0.606 56.955 56.287 0.104 0.000 1.125 70 K CB -0.115 32.461 32.500 0.126 0.000 0.843 70 K HN 0.088 nan 8.250 nan 0.000 0.486 71 I N 5.838 126.515 120.570 0.178 0.000 2.478 71 I HA 0.187 4.357 4.170 0.000 0.000 0.287 71 I C -0.810 175.505 176.117 0.330 0.000 1.042 71 I CA -1.169 60.241 61.300 0.185 0.000 1.067 71 I CB 1.070 39.131 38.000 0.100 0.000 1.233 71 I HN 0.475 nan 8.210 nan 0.000 0.431 72 Y N 3.942 124.236 120.300 -0.009 0.000 2.301 72 Y HA 0.475 5.025 4.550 0.000 0.000 0.325 72 Y C 0.684 176.563 175.900 -0.036 0.000 1.203 72 Y CA -0.939 57.134 58.100 -0.044 0.000 1.255 72 Y CB 1.537 39.944 38.460 -0.088 0.000 1.232 72 Y HN 0.399 nan 8.280 nan 0.000 0.501 73 T N 3.945 118.531 114.554 0.053 0.000 2.907 73 T HA 0.698 5.048 4.350 0.000 0.000 0.292 73 T C -0.647 174.068 174.700 0.026 0.000 1.043 73 T CA -1.101 61.028 62.100 0.048 0.000 1.003 73 T CB 1.591 70.486 68.868 0.044 0.000 1.084 73 T HN 0.420 nan 8.240 nan 0.000 0.483 74 R N 1.545 122.079 120.500 0.058 0.000 2.713 74 R HA 0.187 4.527 4.340 0.000 0.000 0.282 74 R C -1.759 174.603 176.300 0.104 0.000 1.472 74 R CA -0.736 55.396 56.100 0.054 0.000 1.060 74 R CB 1.169 31.481 30.300 0.020 0.000 1.237 74 R HN 0.671 nan 8.270 nan 0.000 0.484 75 Y N 3.439 123.744 120.300 0.009 0.000 2.393 75 Y HA 0.159 4.709 4.550 0.000 0.000 0.338 75 Y C 0.810 176.731 175.900 0.036 0.000 1.029 75 Y CA -0.196 57.918 58.100 0.023 0.000 1.239 75 Y CB 0.674 39.143 38.460 0.016 0.000 1.170 75 Y HN 0.654 nan 8.280 nan 0.000 0.515 76 S N 3.422 118.875 115.700 -0.413 0.000 2.207 76 S HA 0.371 4.841 4.470 0.000 0.000 0.226 76 S C 1.380 175.533 174.600 -0.744 0.000 1.286 76 S CA 0.153 58.142 58.200 -0.351 0.000 1.004 76 S CB -0.115 63.010 63.200 -0.124 0.000 0.907 76 S HN 0.898 nan 8.310 nan 0.000 0.443 77 G N -1.433 107.185 108.800 -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 -0.115 174.601 174.900 -0.306 0.000 1.112 77 G CA -0.233 44.629 45.100 -0.396 0.000 0.793 77 G HN 0.559 nan 8.290 nan 0.000 0.526 78 Y N 1.460 121.648 120.300 -0.187 0.000 2.296 78 Y HA 0.375 4.925 4.550 0.000 0.000 0.343 78 Y C -1.817 174.112 175.900 0.049 0.000 1.292 78 Y CA -2.457 55.614 58.100 -0.047 0.000 1.490 78 Y CB -0.311 38.123 38.460 -0.044 0.000 1.359 78 Y HN -0.069 nan 8.280 nan 0.000 0.599 79 P HA 0.172 nan 4.420 nan 0.000 0.271 79 P C 0.203 177.601 177.300 0.163 0.000 1.216 79 P CA 0.659 63.859 63.100 0.166 0.000 0.776 79 P CB 0.551 32.317 31.700 0.111 0.000 0.881 80 G N 2.307 111.198 108.800 0.152 0.000 2.305 80 G HA2 -0.168 3.792 3.960 0.000 0.000 0.287 80 G HA3 -0.168 3.792 3.960 0.000 0.000 0.287 80 G C 0.653 175.631 174.900 0.130 0.000 1.036 80 G CA 0.065 45.236 45.100 0.119 0.000 0.887 80 G HN 0.882 nan 8.290 nan 0.000 0.505 81 G N -1.019 107.899 108.800 0.197 0.000 4.433 81 G HA2 0.480 4.440 3.960 0.000 0.000 0.304 81 G HA3 0.480 4.440 3.960 0.000 0.000 0.304 81 G C 1.076 176.103 174.900 0.213 0.000 1.254 81 G CA 0.438 45.625 45.100 0.145 0.000 0.999 81 G HN 0.559 nan 8.290 nan 0.000 0.576 82 L N 0.454 121.809 121.223 0.220 0.000 2.109 82 L HA 0.325 4.665 4.340 0.000 0.000 0.207 82 L C 1.402 178.350 176.870 0.131 0.000 1.086 82 L CA 0.754 55.722 54.840 0.213 0.000 0.760 82 L CB -0.318 41.815 42.059 0.123 0.000 0.910 82 L HN 0.320 nan 8.230 nan 0.000 0.437 83 K N 1.344 121.796 120.400 0.088 0.000 5.307 83 K HA -0.225 4.095 4.320 0.000 0.000 0.461 83 K C -0.797 175.839 176.600 0.059 0.000 1.070 83 K CA 0.943 57.265 56.287 0.058 0.000 1.173 83 K CB -0.572 31.953 32.500 0.042 0.000 1.918 83 K HN 0.565 nan 8.250 nan 0.000 0.321 84 K N 4.064 124.495 120.400 0.052 0.000 2.203 84 K HA 0.645 4.965 4.320 0.000 0.000 0.251 84 K C -0.147 176.480 176.600 0.046 0.000 0.944 84 K CA -0.947 55.374 56.287 0.057 0.000 0.829 84 K CB 1.598 34.131 32.500 0.055 0.000 1.125 84 K HN 0.251 nan 8.250 nan 0.000 0.430 85 I N 2.372 122.975 120.570 0.055 0.000 2.608 85 I HA 0.361 4.532 4.170 0.000 0.000 0.295 85 I C -2.383 173.729 176.117 -0.008 0.000 1.049 85 I CA -2.570 58.740 61.300 0.018 0.000 1.063 85 I CB 2.654 40.659 38.000 0.009 0.000 1.248 85 I HN 0.550 nan 8.210 nan 0.000 0.424 86 P HA 0.183 nan 4.420 nan 0.000 0.278 86 P C 0.724 177.910 177.300 -0.190 0.000 1.266 86 P CA -0.517 62.540 63.100 -0.072 0.000 0.807 86 P CB 1.705 33.379 31.700 -0.042 0.000 1.094 87 L N 0.488 121.585 121.223 -0.210 0.000 2.042 87 L HA -0.223 4.117 4.340 0.000 0.000 0.210 87 L C 2.366 179.116 176.870 -0.200 0.000 1.076 87 L CA 1.875 56.533 54.840 -0.303 0.000 0.749 87 L CB -0.420 41.544 42.059 -0.158 0.000 0.893 87 L HN 0.435 nan 8.230 nan 0.000 0.432 88 E N -0.282 119.847 120.200 -0.117 0.000 2.012 88 E HA -0.317 4.033 4.350 0.000 0.000 0.211 88 E C 2.082 178.624 176.600 -0.096 0.000 1.029 88 E CA 1.451 57.801 56.400 -0.083 0.000 0.867 88 E CB -0.260 29.406 29.700 -0.057 0.000 0.790 88 E HN 0.211 nan 8.360 nan 0.000 0.482 89 K N 0.166 120.511 120.400 -0.091 0.000 2.184 89 K HA -0.242 4.078 4.320 0.000 0.000 0.210 89 K C 2.017 178.555 176.600 -0.104 0.000 1.048 89 K CA 1.447 57.682 56.287 -0.087 0.000 0.931 89 K CB -0.277 32.181 32.500 -0.070 0.000 0.718 89 K HN 0.200 nan 8.250 nan 0.000 0.465 90 M N 0.092 119.606 119.600 -0.144 0.000 2.074 90 M HA -0.124 4.356 4.480 0.000 0.000 0.259 90 M C 2.467 178.718 176.300 -0.083 0.000 1.079 90 M CA 1.284 56.508 55.300 -0.127 0.000 1.119 90 M CB -1.057 31.384 32.600 -0.265 0.000 1.297 90 M HN 0.077 nan 8.290 nan 0.000 0.416 91 L N 0.104 121.276 121.223 -0.084 0.000 2.064 91 L HA -0.231 4.109 4.340 0.000 0.000 0.216 91 L C 2.221 179.062 176.870 -0.049 0.000 1.077 91 L CA 1.457 56.272 54.840 -0.043 0.000 0.766 91 L CB -0.858 41.178 42.059 -0.038 0.000 0.890 91 L HN 0.355 nan 8.230 nan 0.000 0.435 92 A N -2.477 120.301 122.820 -0.069 0.000 2.261 92 A HA -0.019 4.301 4.320 0.000 0.000 0.208 92 A C 1.904 179.416 177.584 -0.120 0.000 1.223 92 A CA 1.559 53.551 52.037 -0.075 0.000 0.833 92 A CB -0.305 18.656 19.000 -0.066 0.000 0.830 92 A HN 0.451 nan 8.150 nan 0.000 0.483 93 T N -2.744 111.708 114.554 -0.170 0.000 3.525 93 T HA 0.155 4.505 4.350 0.000 0.000 0.286 93 T C -0.033 174.321 174.700 -0.577 0.000 0.944 93 T CA 0.168 62.042 62.100 -0.376 0.000 1.063 93 T CB 0.283 68.904 68.868 -0.410 0.000 1.179 93 T HN 0.433 nan 8.240 nan 0.000 0.493 94 H N 1.317 120.387 119.070 0.001 0.000 2.823 94 H HA 0.304 4.860 4.556 0.000 0.000 0.222 94 H C -2.176 173.166 175.328 0.024 0.000 1.414 94 H CA -1.121 54.938 56.048 0.018 0.000 1.289 94 H CB 1.111 30.886 29.762 0.023 0.000 1.970 94 H HN 0.343 nan 8.280 nan 0.000 0.517 95 P HA -0.262 nan 4.420 nan 0.000 0.218 95 P C 1.399 178.756 177.300 0.094 0.000 1.147 95 P CA 1.458 64.597 63.100 0.065 0.000 0.827 95 P CB 0.493 32.218 31.700 0.042 0.000 0.778 96 E N 1.467 121.732 120.200 0.108 0.000 2.051 96 E HA -0.195 4.155 4.350 0.000 0.000 0.192 96 E C 2.078 178.751 176.600 0.122 0.000 0.991 96 E CA 1.052 57.509 56.400 0.095 0.000 0.799 96 E CB -1.185 28.556 29.700 0.068 0.000 0.748 96 E HN 0.268 nan 8.360 nan 0.000 0.449 97 R N 0.805 121.393 120.500 0.147 0.000 2.139 97 R HA -0.105 4.235 4.340 0.000 0.000 0.243 97 R C 2.603 179.053 176.300 0.250 0.000 1.145 97 R CA 1.458 57.666 56.100 0.180 0.000 0.976 97 R CB -0.624 29.773 30.300 0.163 0.000 0.866 97 R HN 0.082 nan 8.270 nan 0.000 0.449 98 V N 1.395 121.447 119.914 0.231 0.000 2.255 98 V HA -0.268 3.852 4.120 0.000 0.000 0.247 98 V C 2.275 178.520 176.094 0.253 0.000 1.051 98 V CA 1.745 64.219 62.300 0.290 0.000 1.018 98 V CB -0.510 31.407 31.823 0.156 0.000 0.641 98 V HN 0.363 nan 8.190 nan 0.000 0.445 99 L N -0.397 120.927 121.223 0.170 0.000 2.095 99 L HA -0.079 4.261 4.340 0.000 0.000 0.204 99 L C 2.477 179.435 176.870 0.147 0.000 1.080 99 L CA 1.752 56.671 54.840 0.132 0.000 0.759 99 L CB -0.741 41.375 42.059 0.094 0.000 0.914 99 L HN 0.466 nan 8.230 nan 0.000 0.439 100 E N -0.566 119.739 120.200 0.175 0.000 2.026 100 E HA -0.369 3.981 4.350 0.000 0.000 0.206 100 E C 2.035 178.775 176.600 0.233 0.000 1.028 100 E CA 2.104 58.653 56.400 0.249 0.000 0.845 100 E CB -0.305 29.555 29.700 0.267 0.000 0.772 100 E HN 0.546 nan 8.360 nan 0.000 0.462 101 H N 0.210 119.328 119.070 0.081 0.000 2.321 101 H HA -0.173 4.383 4.556 0.000 0.000 0.295 101 H C 1.822 177.121 175.328 -0.049 0.000 1.102 101 H CA 2.300 58.326 56.048 -0.036 0.000 1.266 101 H CB -0.444 29.284 29.762 -0.056 0.000 1.363 101 H HN 0.225 nan 8.280 nan 0.000 0.492 102 A N -0.114 122.688 122.820 -0.030 0.000 1.903 102 A HA -0.216 4.104 4.320 0.000 0.000 0.219 102 A C 2.793 180.315 177.584 -0.104 0.000 1.191 102 A CA 2.414 54.397 52.037 -0.090 0.000 0.638 102 A CB -1.156 17.867 19.000 0.038 0.000 0.823 102 A HN 0.354 nan 8.150 nan 0.000 0.451 103 V N 0.408 120.309 119.914 -0.021 0.000 2.283 103 V HA -0.264 3.856 4.120 0.000 0.000 0.243 103 V C 2.524 178.595 176.094 -0.038 0.000 1.039 103 V CA 2.346 64.646 62.300 0.000 0.000 1.016 103 V CB -0.770 31.096 31.823 0.071 0.000 0.650 103 V HN 0.799 nan 8.190 nan 0.000 0.449 104 K N 0.958 121.323 120.400 -0.058 0.000 2.107 104 K HA -0.253 4.067 4.320 0.000 0.000 0.211 104 K C 1.945 178.414 176.600 -0.218 0.000 1.049 104 K CA 2.279 58.441 56.287 -0.209 0.000 0.927 104 K CB -0.827 31.374 32.500 -0.497 0.000 0.714 104 K HN 0.483 nan 8.250 nan 0.000 0.452 105 G N 0.169 108.798 108.800 -0.283 0.000 2.559 105 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 105 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 105 G C 1.162 175.971 174.900 -0.151 0.000 1.126 105 G CA 0.639 45.586 45.100 -0.255 0.000 0.778 105 G HN 0.343 nan 8.290 nan 0.000 0.543 106 M N -0.105 119.428 119.600 -0.112 0.000 2.371 106 M HA 0.386 4.866 4.480 0.000 0.000 0.246 106 M C 0.020 176.291 176.300 -0.048 0.000 1.103 106 M CA 0.041 55.299 55.300 -0.071 0.000 1.010 106 M CB 0.657 33.223 32.600 -0.056 0.000 1.457 106 M HN -0.060 nan 8.290 nan 0.000 0.486 107 L N 0.989 122.183 121.223 -0.048 0.000 2.307 107 L HA 0.433 4.773 4.340 0.000 0.000 0.282 107 L C -2.036 174.819 176.870 -0.026 0.000 1.051 107 L CA -2.030 52.797 54.840 -0.021 0.000 0.804 107 L CB 0.920 42.980 42.059 0.002 0.000 1.197 107 L HN -0.181 nan 8.230 nan 0.000 0.431 108 P HA -0.078 nan 4.420 nan 0.000 0.268 108 P C -0.114 177.176 177.300 -0.016 0.000 1.189 108 P CA 0.028 63.127 63.100 -0.003 0.000 0.771 108 P CB 0.468 32.181 31.700 0.022 0.000 0.822 109 K N 1.104 121.492 120.400 -0.020 0.000 2.243 109 K HA 0.077 4.397 4.320 0.000 0.000 0.201 109 K C 1.417 178.005 176.600 -0.021 0.000 1.051 109 K CA 0.602 56.873 56.287 -0.027 0.000 0.970 109 K CB -0.777 31.706 32.500 -0.028 0.000 0.755 109 K HN 0.604 nan 8.250 nan 0.000 0.465 110 G N 2.297 111.089 108.800 -0.013 0.000 2.583 110 G HA2 0.047 4.007 3.960 0.000 0.000 0.275 110 G HA3 0.047 4.007 3.960 0.000 0.000 0.275 110 G C -1.706 173.188 174.900 -0.009 0.000 1.342 110 G CA -0.795 44.299 45.100 -0.012 0.000 1.030 110 G HN -0.053 nan 8.290 nan 0.000 0.520 111 P HA -0.077 nan 4.420 nan 0.000 0.219 111 P C 1.934 179.232 177.300 -0.004 0.000 1.146 111 P CA 0.283 63.380 63.100 -0.005 0.000 0.808 111 P CB 0.140 31.836 31.700 -0.007 0.000 0.779 112 L N -0.324 120.894 121.223 -0.008 0.000 2.068 112 L HA 0.112 4.452 4.340 0.000 0.000 0.204 112 L C 2.275 179.146 176.870 0.001 0.000 1.076 112 L CA 2.212 57.046 54.840 -0.010 0.000 0.753 112 L CB -1.786 40.263 42.059 -0.017 0.000 0.910 112 L HN -0.048 nan 8.230 nan 0.000 0.439 113 G N -0.513 108.290 108.800 0.005 0.000 2.469 113 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 113 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 113 G C 1.817 176.734 174.900 0.027 0.000 1.150 113 G CA 1.000 46.108 45.100 0.012 0.000 0.763 113 G HN 0.402 nan 8.290 nan 0.000 0.561 114 R N -0.607 119.906 120.500 0.022 0.000 2.090 114 R HA 0.127 4.467 4.340 0.000 0.000 0.228 114 R C 2.662 179.004 176.300 0.070 0.000 1.110 114 R CA 0.695 56.826 56.100 0.052 0.000 0.973 114 R CB -0.219 30.097 30.300 0.026 0.000 0.869 114 R HN 0.213 nan 8.270 nan 0.000 0.440 115 R N 0.754 121.269 120.500 0.025 0.000 2.148 115 R HA -0.049 4.291 4.340 0.000 0.000 0.227 115 R C 1.937 178.211 176.300 -0.043 0.000 1.103 115 R CA 0.930 57.028 56.100 -0.003 0.000 0.983 115 R CB 0.003 30.294 30.300 -0.015 0.000 0.874 115 R HN 0.220 nan 8.270 nan 0.000 0.451 116 L N -0.564 120.643 121.223 -0.026 0.000 2.072 116 L HA -0.136 4.204 4.340 0.000 0.000 0.205 116 L C 2.208 179.036 176.870 -0.070 0.000 1.079 116 L CA 0.863 55.657 54.840 -0.076 0.000 0.752 116 L CB -0.629 41.412 42.059 -0.031 0.000 0.906 116 L HN 0.176 nan 8.230 nan 0.000 0.436 117 F N 1.932 121.816 119.950 -0.111 0.000 2.287 117 F HA -0.230 4.297 4.527 0.000 0.000 0.301 117 F C 2.125 177.855 175.800 -0.117 0.000 1.069 117 F CA 1.481 59.420 58.000 -0.102 0.000 1.372 117 F CB -0.216 38.743 39.000 -0.069 0.000 1.056 117 F HN -0.028 nan 8.300 nan 0.000 0.523 118 K N -0.391 119.860 120.400 -0.248 0.000 2.365 118 K HA 0.059 4.379 4.320 0.000 0.000 0.197 118 K C 1.403 177.780 176.600 -0.372 0.000 1.042 118 K CA 0.356 56.459 56.287 -0.307 0.000 0.987 118 K CB -0.058 32.370 32.500 -0.120 0.000 0.779 118 K HN 0.082 nan 8.250 nan 0.000 0.484 119 R N 1.226 121.424 120.500 -0.502 0.000 2.325 119 R HA 0.129 4.469 4.340 0.000 0.000 0.214 119 R C 0.116 176.034 176.300 -0.637 0.000 0.961 119 R CA 0.168 55.714 56.100 -0.924 0.000 1.086 119 R CB -0.189 29.454 30.300 -1.095 0.000 1.037 119 R HN 0.149 nan 8.270 nan 0.000 0.493 120 L N 1.059 122.019 121.223 -0.440 0.000 2.343 120 L HA 0.426 4.766 4.340 0.000 0.000 0.278 120 L C -1.281 175.417 176.870 -0.286 0.000 0.996 120 L CA -0.403 54.247 54.840 -0.317 0.000 0.831 120 L CB 1.693 43.577 42.059 -0.292 0.000 1.232 120 L HN -0.178 nan 8.230 nan 0.000 0.413 121 K N 5.326 125.654 120.400 -0.119 0.000 2.339 121 K HA 0.506 4.826 4.320 0.000 0.000 0.264 121 K C -0.957 175.513 176.600 -0.217 0.000 0.986 121 K CA -0.563 55.638 56.287 -0.143 0.000 0.866 121 K CB 2.531 35.162 32.500 0.219 0.000 1.103 121 K HN 0.452 nan 8.250 nan 0.000 0.441 122 V N 4.790 124.439 119.914 -0.442 0.000 2.384 122 V HA 0.418 4.538 4.120 0.000 0.000 0.287 122 V C -1.037 174.761 176.094 -0.494 0.000 1.020 122 V CA -0.793 61.330 62.300 -0.295 0.000 0.850 122 V CB 0.580 32.329 31.823 -0.124 0.000 0.987 122 V HN 0.552 nan 8.190 nan 0.000 0.436 123 Y N 1.812 122.168 120.300 0.093 0.000 2.499 123 Y HA 0.600 5.150 4.550 0.000 0.000 0.347 123 Y C 1.044 176.998 175.900 0.090 0.000 0.987 123 Y CA -0.534 57.626 58.100 0.099 0.000 1.044 123 Y CB 2.098 40.640 38.460 0.136 0.000 1.245 123 Y HN 0.572 nan 8.280 nan 0.000 0.461 124 A N 2.072 125.029 122.820 0.228 0.000 2.015 124 A HA 0.182 4.502 4.320 0.000 0.000 0.219 124 A C 1.866 179.538 177.584 0.146 0.000 1.163 124 A CA 1.153 53.280 52.037 0.151 0.000 0.646 124 A CB -1.341 17.731 19.000 0.119 0.000 0.806 124 A HN 1.210 nan 8.150 nan 0.000 0.448 125 G N 0.342 109.248 108.800 0.177 0.000 2.503 125 G HA2 -0.263 3.697 3.960 0.000 0.000 0.672 125 G HA3 -0.263 3.697 3.960 0.000 0.000 0.672 125 G C -1.502 173.455 174.900 0.095 0.000 1.398 125 G CA 0.510 45.692 45.100 0.136 0.000 0.914 125 G HN 0.547 nan 8.290 nan 0.000 0.509 126 P HA 0.300 nan 4.420 nan 0.000 0.271 126 P C -0.352 177.006 177.300 0.096 0.000 1.238 126 P CA 1.029 64.189 63.100 0.101 0.000 0.794 126 P CB 0.099 31.847 31.700 0.079 0.000 0.959 127 D N -2.120 118.361 120.400 0.134 0.000 10.338 127 D HA -0.079 4.561 4.640 0.000 0.000 0.295 127 D C -0.674 175.656 176.300 0.051 0.000 2.959 127 D CA 0.515 54.555 54.000 0.068 0.000 2.744 127 D CB -1.127 39.662 40.800 -0.019 0.000 1.128 127 D HN 0.640 nan 8.370 nan 0.000 0.860 128 H N 0.667 119.662 119.070 -0.124 0.000 2.727 128 H HA 0.447 5.003 4.556 0.000 0.000 0.330 128 H C -2.531 172.691 175.328 -0.178 0.000 0.986 128 H CA -2.320 53.537 56.048 -0.320 0.000 1.251 128 H CB 1.256 30.938 29.762 -0.133 0.000 1.493 128 H HN 0.106 nan 8.280 nan 0.000 0.515 129 P HA -0.132 nan 4.420 nan 0.000 0.315 129 P C -0.552 176.762 177.300 0.023 0.000 1.496 129 P CA 0.894 63.898 63.100 -0.159 0.000 0.738 129 P CB -0.781 30.819 31.700 -0.167 0.000 1.575 130 H N -2.259 116.689 119.070 -0.204 0.000 3.163 130 H HA 0.491 5.047 4.556 0.000 0.000 0.322 130 H C -1.640 173.626 175.328 -0.103 0.000 1.047 130 H CA -1.001 54.981 56.048 -0.109 0.000 1.418 130 H CB 0.279 30.034 29.762 -0.012 0.000 2.016 130 H HN -0.222 nan 8.280 nan 0.000 0.454 131 Q N 2.890 122.592 119.800 -0.163 0.000 2.394 131 Q HA 0.735 5.075 4.340 0.000 0.000 0.259 131 Q C -1.015 174.831 176.000 -0.256 0.000 1.021 131 Q CA -0.111 55.564 55.803 -0.213 0.000 0.805 131 Q CB 1.061 29.699 28.738 -0.167 0.000 1.226 131 Q HN 0.828 nan 8.270 nan 0.000 0.476 132 A N 4.505 127.097 122.820 -0.380 0.000 3.448 132 A HA 0.508 4.828 4.320 0.000 0.000 0.232 132 A C -0.403 176.896 177.584 -0.475 0.000 1.018 132 A CA 0.132 51.890 52.037 -0.466 0.000 0.996 132 A CB -0.042 18.535 19.000 -0.705 0.000 1.283 132 A HN 0.774 nan 8.150 nan 0.000 0.586 133 Q N -0.121 119.529 119.800 -0.250 0.000 0.373 133 Q HA -0.199 4.141 4.340 0.000 0.000 0.270 133 Q C -0.540 175.416 176.000 -0.075 0.000 1.089 133 Q CA 1.389 57.112 55.803 -0.134 0.000 0.291 133 Q CB -0.261 28.408 28.738 -0.115 0.000 5.548 133 Q HN 1.717 nan 8.270 nan 0.000 0.300 134 R N -2.129 118.382 120.500 0.017 0.000 2.189 134 R HA 0.202 4.542 4.340 0.000 0.000 0.157 134 R C -2.996 173.331 176.300 0.045 0.000 1.101 134 R CA -0.511 55.622 56.100 0.056 0.000 0.700 134 R CB -0.841 29.457 30.300 -0.003 0.000 1.317 134 R HN 0.280 nan 8.270 nan 0.000 0.397 135 P HA -0.116 nan 4.420 nan 0.000 0.253 135 P C -0.316 177.000 177.300 0.027 0.000 1.170 135 P CA 0.497 63.619 63.100 0.036 0.000 0.806 135 P CB 0.604 32.328 31.700 0.040 0.000 0.775 136 E N 3.692 123.902 120.200 0.017 0.000 2.415 136 E HA 0.010 4.360 4.350 0.000 0.000 0.263 136 E C -0.207 176.397 176.600 0.007 0.000 0.995 136 E CA 0.015 56.422 56.400 0.011 0.000 0.915 136 E CB 0.418 30.126 29.700 0.013 0.000 0.951 136 E HN 0.196 nan 8.360 nan 0.000 0.449 137 K N 3.810 124.211 120.400 0.003 0.000 2.350 137 K HA 0.438 4.758 4.320 0.000 0.000 0.241 137 K C -1.101 175.497 176.600 -0.003 0.000 0.994 137 K CA -0.800 55.484 56.287 -0.006 0.000 0.839 137 K CB 1.018 33.508 32.500 -0.017 0.000 1.244 137 K HN 0.504 nan 8.250 nan 0.000 0.443 138 L N 2.817 124.035 121.223 -0.007 0.000 2.387 138 L HA 0.494 4.834 4.340 0.000 0.000 0.259 138 L C -0.301 176.566 176.870 -0.006 0.000 1.050 138 L CA -0.124 54.714 54.840 -0.003 0.000 0.922 138 L CB 0.983 43.041 42.059 -0.002 0.000 1.280 138 L HN 0.934 nan 8.230 nan 0.000 0.449 139 E N 0.000 120.198 120.200 -0.004 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