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 2wdn_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 0.000 176.237 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 K N 1.278 121.556 120.400 -0.202 0.000 2.616 2 K HA 0.413 4.733 4.320 0.000 0.000 0.255 2 K C -1.323 174.650 176.600 -1.045 0.000 0.995 2 K CA -0.332 55.682 56.287 -0.454 0.000 0.860 2 K CB 2.109 34.440 32.500 -0.281 0.000 1.264 2 K HN 0.575 nan 8.250 nan 0.000 0.451 3 T N 2.753 116.794 114.554 -0.854 0.000 3.327 3 T HA 0.088 4.438 4.350 0.000 0.000 0.244 3 T C 0.622 174.975 174.700 -0.579 0.000 1.074 3 T CA -0.441 61.204 62.100 -0.758 0.000 1.156 3 T CB -0.500 68.200 68.868 -0.281 0.000 1.087 3 T HN 0.521 nan 8.240 nan 0.000 0.575 4 Y N -0.161 120.133 120.300 -0.009 0.000 2.340 4 Y HA -0.228 4.322 4.550 0.000 0.000 0.275 4 Y C 1.545 177.439 175.900 -0.010 0.000 1.260 4 Y CA -0.309 57.788 58.100 -0.005 0.000 1.281 4 Y CB -2.045 36.416 38.460 0.002 0.000 0.958 4 Y HN 0.278 nan 8.280 nan 0.000 0.563 5 V N 4.220 124.240 119.914 0.177 0.000 3.015 5 V HA -0.192 3.928 4.120 0.000 0.000 0.268 5 V C -0.799 175.326 176.094 0.051 0.000 1.603 5 V CA -0.833 61.522 62.300 0.091 0.000 1.542 5 V CB 0.506 32.340 31.823 0.018 0.000 0.867 5 V HN 0.359 nan 8.190 nan 0.000 0.507 6 P HA 0.428 nan 4.420 nan 0.000 0.333 6 P C -1.202 176.106 177.300 0.014 0.000 1.315 6 P CA -0.403 62.714 63.100 0.028 0.000 0.746 6 P CB 0.811 32.527 31.700 0.027 0.000 1.575 7 K N -2.062 118.349 120.400 0.017 0.000 2.522 7 K HA 0.247 4.567 4.320 0.000 0.000 0.275 7 K C -0.533 176.079 176.600 0.021 0.000 1.006 7 K CA -0.819 55.477 56.287 0.014 0.000 0.890 7 K CB 1.019 33.527 32.500 0.014 0.000 1.475 7 K HN 0.242 nan 8.250 nan 0.000 0.441 8 Q N 1.479 121.291 119.800 0.021 0.000 3.113 8 Q HA -0.077 4.263 4.340 0.000 0.000 0.355 8 Q C -0.351 175.674 176.000 0.041 0.000 1.078 8 Q CA 0.236 56.057 55.803 0.031 0.000 1.197 8 Q CB -0.392 28.364 28.738 0.030 0.000 0.954 8 Q HN 0.202 nan 8.270 nan 0.000 0.415 9 V N 2.362 122.306 119.914 0.051 0.000 2.785 9 V HA 0.089 4.209 4.120 0.000 0.000 0.300 9 V C 0.290 176.433 176.094 0.082 0.000 1.062 9 V CA -0.564 61.774 62.300 0.063 0.000 1.029 9 V CB 1.631 33.494 31.823 0.066 0.000 1.024 9 V HN 0.595 nan 8.190 nan 0.000 0.477 10 E N 5.658 125.907 120.200 0.081 0.000 2.052 10 E HA 0.254 4.604 4.350 0.000 0.000 0.283 10 E C -2.205 174.473 176.600 0.131 0.000 1.071 10 E CA -2.247 54.207 56.400 0.090 0.000 0.851 10 E CB 0.484 30.224 29.700 0.068 0.000 1.066 10 E HN 0.464 nan 8.360 nan 0.000 0.396 11 P HA -0.034 nan 4.420 nan 0.000 0.257 11 P C -0.488 176.969 177.300 0.261 0.000 1.189 11 P CA 0.064 63.321 63.100 0.261 0.000 0.780 11 P CB 0.297 32.221 31.700 0.373 0.000 0.772 12 R N 3.317 123.964 120.500 0.244 0.000 2.441 12 R HA 0.303 4.643 4.340 0.000 0.000 0.284 12 R C -0.754 175.715 176.300 0.282 0.000 1.070 12 R CA -0.246 56.003 56.100 0.247 0.000 1.047 12 R CB 0.409 30.820 30.300 0.184 0.000 1.016 12 R HN 0.348 nan 8.270 nan 0.000 0.477 13 W N 3.191 124.515 121.300 0.040 0.000 2.516 13 W HA 0.497 5.157 4.660 0.000 0.000 0.343 13 W C -0.928 175.623 176.519 0.053 0.000 1.094 13 W CA -0.313 57.062 57.345 0.050 0.000 1.250 13 W CB 1.815 31.252 29.460 -0.038 0.000 1.308 13 W HN 0.182 nan 8.180 nan 0.000 0.588 14 V N 4.568 124.600 119.914 0.197 0.000 2.760 14 V HA 0.430 4.550 4.120 0.000 0.000 0.309 14 V C -0.783 175.365 176.094 0.092 0.000 1.077 14 V CA -1.193 61.173 62.300 0.111 0.000 0.910 14 V CB 1.763 33.605 31.823 0.032 0.000 1.008 14 V HN 0.380 nan 8.190 nan 0.000 0.424 15 L N 5.225 126.480 121.223 0.054 0.000 2.334 15 L HA 0.777 5.117 4.340 0.000 0.000 0.272 15 L C -0.801 176.068 176.870 -0.001 0.000 1.020 15 L CA -0.547 54.291 54.840 -0.003 0.000 0.812 15 L CB 1.731 43.755 42.059 -0.058 0.000 1.264 15 L HN 0.842 nan 8.230 nan 0.000 0.439 16 I N 2.195 122.762 120.570 -0.005 0.000 2.842 16 I HA 0.307 4.477 4.170 0.000 0.000 0.296 16 I C -2.263 173.861 176.117 0.012 0.000 1.538 16 I CA -0.254 61.047 61.300 0.002 0.000 0.994 16 I CB 2.424 40.423 38.000 -0.001 0.000 1.372 16 I HN 0.698 nan 8.210 nan 0.000 0.478 17 D N 4.931 125.339 120.400 0.013 0.000 2.732 17 D HA 0.287 4.927 4.640 0.000 0.000 0.203 17 D C -0.708 175.603 176.300 0.018 0.000 1.342 17 D CA 0.174 54.186 54.000 0.021 0.000 1.190 17 D CB 0.859 41.676 40.800 0.030 0.000 1.406 17 D HN 0.683 nan 8.370 nan 0.000 0.597 18 A N 3.140 125.969 122.820 0.015 0.000 3.019 18 A HA 0.266 4.586 4.320 0.000 0.000 0.262 18 A C 1.670 179.264 177.584 0.017 0.000 1.509 18 A CA 0.477 52.521 52.037 0.013 0.000 1.159 18 A CB -0.689 18.316 19.000 0.008 0.000 1.042 18 A HN 0.617 nan 8.150 nan 0.000 0.641 19 E N -0.367 119.845 120.200 0.021 0.000 2.370 19 E HA -0.281 4.069 4.350 0.000 0.000 0.232 19 E C 1.197 177.810 176.600 0.021 0.000 1.117 19 E CA 1.826 58.240 56.400 0.024 0.000 0.963 19 E CB -0.798 28.917 29.700 0.025 0.000 0.810 19 E HN 0.468 nan 8.360 nan 0.000 0.464 20 G N 1.086 109.896 108.800 0.017 0.000 3.639 20 G HA2 0.147 4.107 3.960 0.000 0.000 0.279 20 G HA3 0.147 4.107 3.960 0.000 0.000 0.279 20 G C -0.449 174.460 174.900 0.014 0.000 1.312 20 G CA -0.464 44.645 45.100 0.015 0.000 1.355 20 G HN 0.125 nan 8.290 nan 0.000 0.595 21 K N 0.316 120.726 120.400 0.016 0.000 2.385 21 K HA 0.458 4.778 4.320 0.000 0.000 0.248 21 K C -0.203 176.408 176.600 0.017 0.000 0.955 21 K CA -0.646 55.649 56.287 0.014 0.000 0.816 21 K CB 1.500 34.007 32.500 0.012 0.000 1.250 21 K HN 0.081 nan 8.250 nan 0.000 0.434 22 T N 3.019 117.582 114.554 0.015 0.000 2.799 22 T HA 0.174 4.524 4.350 0.000 0.000 0.296 22 T C 0.754 175.467 174.700 0.021 0.000 0.947 22 T CA -0.715 61.395 62.100 0.018 0.000 1.141 22 T CB -0.384 68.492 68.868 0.013 0.000 0.891 22 T HN 0.471 nan 8.240 nan 0.000 0.533 23 L N 1.216 122.457 121.223 0.030 0.000 2.483 23 L HA 0.559 4.899 4.340 0.000 0.000 0.276 23 L C 1.292 178.181 176.870 0.031 0.000 1.213 23 L CA -0.063 54.799 54.840 0.036 0.000 0.843 23 L CB -0.509 41.583 42.059 0.054 0.000 1.107 23 L HN 0.852 nan 8.230 nan 0.000 0.487 24 G N 1.601 110.419 108.800 0.028 0.000 3.400 24 G HA2 -0.258 3.702 3.960 0.000 0.000 0.209 24 G HA3 -0.258 3.702 3.960 0.000 0.000 0.209 24 G C 1.256 176.162 174.900 0.010 0.000 1.411 24 G CA 0.194 45.306 45.100 0.021 0.000 0.917 24 G HN 0.612 nan 8.290 nan 0.000 0.570 25 R N 0.345 120.850 120.500 0.009 0.000 2.148 25 R HA 0.132 4.472 4.340 0.000 0.000 0.227 25 R C 2.538 178.839 176.300 0.002 0.000 1.103 25 R CA 1.785 57.887 56.100 0.003 0.000 0.983 25 R CB -0.528 29.774 30.300 0.003 0.000 0.874 25 R HN 0.589 nan 8.270 nan 0.000 0.451 26 L N -0.124 121.104 121.223 0.008 0.000 2.116 26 L HA 0.191 4.531 4.340 0.000 0.000 0.200 26 L C 2.180 179.054 176.870 0.006 0.000 1.084 26 L CA 1.910 56.754 54.840 0.007 0.000 0.766 26 L CB -1.217 40.850 42.059 0.014 0.000 0.930 26 L HN 0.045 nan 8.230 nan 0.000 0.453 27 A N -0.553 122.277 122.820 0.016 0.000 1.909 27 A HA -0.362 3.958 4.320 0.000 0.000 0.221 27 A C 2.269 179.858 177.584 0.007 0.000 1.223 27 A CA 3.154 55.202 52.037 0.020 0.000 0.658 27 A CB -1.690 17.330 19.000 0.033 0.000 0.831 27 A HN 0.604 nan 8.150 nan 0.000 0.462 28 T N -0.260 114.296 114.554 0.002 0.000 2.567 28 T HA -0.296 4.054 4.350 0.000 0.000 0.261 28 T C 1.861 176.550 174.700 -0.018 0.000 1.123 28 T CA 2.389 64.484 62.100 -0.009 0.000 1.166 28 T CB -0.406 68.454 68.868 -0.013 0.000 0.860 28 T HN 0.693 nan 8.240 nan 0.000 0.436 29 K N 0.333 120.721 120.400 -0.020 0.000 2.097 29 K HA 0.013 4.333 4.320 0.000 0.000 0.206 29 K C 2.229 178.810 176.600 -0.032 0.000 1.049 29 K CA 1.262 57.530 56.287 -0.032 0.000 0.933 29 K CB -0.332 32.147 32.500 -0.034 0.000 0.717 29 K HN 0.402 nan 8.250 nan 0.000 0.442 30 I N 0.947 121.505 120.570 -0.020 0.000 2.454 30 I HA -0.258 3.912 4.170 0.000 0.000 0.254 30 I C 2.411 178.519 176.117 -0.014 0.000 1.156 30 I CA 0.902 62.191 61.300 -0.018 0.000 1.433 30 I CB -0.316 37.682 38.000 -0.003 0.000 1.082 30 I HN 0.182 nan 8.210 nan 0.000 0.432 31 A N 0.460 123.275 122.820 -0.009 0.000 1.871 31 A HA -0.092 4.228 4.320 0.000 0.000 0.211 31 A C 2.326 179.899 177.584 -0.019 0.000 1.207 31 A CA 1.563 53.596 52.037 -0.006 0.000 0.620 31 A CB -0.946 18.052 19.000 -0.003 0.000 0.860 31 A HN 0.308 nan 8.150 nan 0.000 0.450 32 T N 0.365 114.900 114.554 -0.031 0.000 2.822 32 T HA -0.141 4.209 4.350 0.000 0.000 0.270 32 T C 1.660 176.368 174.700 0.014 0.000 1.064 32 T CA 1.593 63.664 62.100 -0.047 0.000 1.131 32 T CB -0.228 68.610 68.868 -0.050 0.000 0.858 32 T HN 0.197 nan 8.240 nan 0.000 0.483 33 L N -0.055 121.178 121.223 0.018 0.000 2.162 33 L HA 0.278 4.618 4.340 0.000 0.000 0.205 33 L C 1.913 178.838 176.870 0.092 0.000 1.086 33 L CA 0.925 55.803 54.840 0.063 0.000 0.778 33 L CB -0.509 41.517 42.059 -0.055 0.000 0.928 33 L HN 0.124 nan 8.230 nan 0.000 0.446 34 L N -0.421 120.809 121.223 0.011 0.000 2.353 34 L HA -0.073 4.267 4.340 0.000 0.000 0.220 34 L C 1.014 177.886 176.870 0.003 0.000 1.133 34 L CA 1.150 55.973 54.840 -0.029 0.000 0.798 34 L CB -0.508 41.524 42.059 -0.045 0.000 0.922 34 L HN 0.175 nan 8.230 nan 0.000 0.445 35 R N -1.664 118.859 120.500 0.038 0.000 2.664 35 R HA 0.515 4.855 4.340 0.000 0.000 0.286 35 R C 0.561 176.896 176.300 0.058 0.000 0.967 35 R CA -0.218 55.943 56.100 0.101 0.000 0.933 35 R CB 0.518 30.848 30.300 0.049 0.000 1.146 35 R HN -0.000 nan 8.270 nan 0.000 0.468 36 G N 1.742 110.657 108.800 0.193 0.000 3.090 36 G HA2 -0.070 3.890 3.960 0.000 0.000 0.259 36 G HA3 -0.070 3.890 3.960 0.000 0.000 0.259 36 G C 0.592 175.397 174.900 -0.159 0.000 0.797 36 G CA 0.024 45.121 45.100 -0.004 0.000 2.032 36 G HN 0.404 nan 8.290 nan 0.000 0.614 37 K N 0.424 120.607 120.400 -0.363 0.000 2.305 37 K HA 0.006 4.326 4.320 0.000 0.000 0.199 37 K C 2.203 178.646 176.600 -0.262 0.000 1.047 37 K CA 0.782 56.769 56.287 -0.500 0.000 0.976 37 K CB 0.056 32.313 32.500 -0.407 0.000 0.765 37 K HN 0.680 nan 8.250 nan 0.000 0.474 38 H N -0.674 118.328 119.070 -0.114 0.000 2.370 38 H HA 0.122 4.678 4.556 0.000 0.000 0.304 38 H C -0.098 175.219 175.328 -0.017 0.000 1.055 38 H CA 0.034 56.044 56.048 -0.064 0.000 1.373 38 H CB -0.525 29.214 29.762 -0.039 0.000 1.423 38 H HN -0.080 nan 8.280 nan 0.000 0.533 39 R N 3.641 123.914 120.500 -0.379 0.000 2.489 39 R HA 0.140 4.480 4.340 0.000 0.000 0.287 39 R C -1.974 174.311 176.300 -0.026 0.000 1.053 39 R CA -1.169 54.856 56.100 -0.126 0.000 1.036 39 R CB -0.120 30.097 30.300 -0.139 0.000 0.966 39 R HN 0.168 nan 8.270 nan 0.000 0.432 40 P HA -0.067 nan 4.420 nan 0.000 0.259 40 P C -0.685 176.652 177.300 0.061 0.000 1.307 40 P CA 0.543 63.666 63.100 0.038 0.000 0.768 40 P CB 0.273 31.989 31.700 0.026 0.000 1.199 41 D N -1.398 119.048 120.400 0.076 0.000 2.262 41 D HA -0.053 4.587 4.640 0.000 0.000 0.212 41 D C 0.737 177.104 176.300 0.111 0.000 0.964 41 D CA -0.072 53.973 54.000 0.076 0.000 0.875 41 D CB -0.682 40.151 40.800 0.056 0.000 0.996 41 D HN 0.235 nan 8.370 nan 0.000 0.497 42 W N 2.302 123.558 121.300 -0.072 0.000 2.441 42 W HA -0.249 4.411 4.660 0.000 0.000 0.330 42 W C -1.045 175.450 176.519 -0.040 0.000 0.699 42 W CA 0.782 58.086 57.345 -0.069 0.000 0.620 42 W CB -0.104 29.310 29.460 -0.076 0.000 1.140 42 W HN -0.113 nan 8.180 nan 0.000 0.503 43 T N 8.274 122.384 114.554 -0.739 0.000 3.038 43 T HA 0.125 4.476 4.350 0.000 0.000 0.344 43 T C -0.863 173.195 174.700 -1.071 0.000 1.054 43 T CA -0.790 60.866 62.100 -0.740 0.000 1.092 43 T CB 1.503 70.180 68.868 -0.319 0.000 1.031 43 T HN 0.307 nan 8.240 nan 0.000 0.482 44 P HA -0.165 nan 4.420 nan 0.000 0.221 44 P C 0.516 177.572 177.300 -0.407 0.000 1.141 44 P CA 1.282 63.784 63.100 -0.996 0.000 0.794 44 P CB 0.006 31.401 31.700 -0.509 0.000 0.764 45 N N -1.928 116.570 118.700 -0.336 0.000 2.235 45 N HA 0.137 4.877 4.740 0.000 0.000 0.231 45 N C 0.886 176.311 175.510 -0.141 0.000 1.177 45 N CA -0.424 52.521 53.050 -0.176 0.000 0.874 45 N CB 0.545 38.951 38.487 -0.135 0.000 1.097 45 N HN -0.080 nan 8.380 nan 0.000 0.518 46 V N -0.681 119.131 119.914 -0.170 0.000 3.431 46 V HA 0.562 4.682 4.120 0.000 0.000 0.255 46 V C -0.074 175.980 176.094 -0.066 0.000 1.403 46 V CA 0.535 62.773 62.300 -0.104 0.000 1.101 46 V CB 0.030 31.791 31.823 -0.103 0.000 0.891 46 V HN 0.406 nan 8.190 nan 0.000 0.446 47 A N 1.272 124.052 122.820 -0.067 0.000 2.331 47 A HA -0.143 4.177 4.320 0.000 0.000 0.274 47 A C 0.051 177.634 177.584 -0.002 0.000 1.395 47 A CA 1.070 53.096 52.037 -0.017 0.000 0.721 47 A CB -2.051 16.928 19.000 -0.034 0.000 1.160 47 A HN 1.014 nan 8.150 nan 0.000 0.345 48 M N 0.546 120.165 119.600 0.032 0.000 2.576 48 M HA 0.469 4.949 4.480 0.000 0.000 0.322 48 M C 0.983 177.318 176.300 0.058 0.000 1.184 48 M CA 0.360 55.689 55.300 0.048 0.000 0.967 48 M CB 0.012 32.640 32.600 0.046 0.000 1.372 48 M HN 1.229 nan 8.290 nan 0.000 0.509 49 G N 0.235 109.058 108.800 0.038 0.000 2.594 49 G HA2 0.268 4.228 3.960 0.000 0.000 0.243 49 G HA3 0.268 4.228 3.960 0.000 0.000 0.243 49 G C -0.381 174.527 174.900 0.014 0.000 1.229 49 G CA -0.508 44.612 45.100 0.033 0.000 0.843 49 G HN 0.321 nan 8.290 nan 0.000 0.578 50 D N -0.572 119.876 120.400 0.079 0.000 2.371 50 D HA 0.185 4.825 4.640 0.000 0.000 0.242 50 D C -0.367 175.870 176.300 -0.105 0.000 1.218 50 D CA 0.499 54.548 54.000 0.082 0.000 0.945 50 D CB 0.708 41.572 40.800 0.107 0.000 1.137 50 D HN 0.049 nan 8.370 nan 0.000 0.464 51 F N 0.358 120.027 119.950 -0.469 0.000 2.405 51 F HA 0.235 4.762 4.527 0.000 0.000 0.355 51 F C 0.415 175.866 175.800 -0.582 0.000 1.121 51 F CA -0.667 56.861 58.000 -0.787 0.000 1.112 51 F CB 1.170 39.044 39.000 -1.876 0.000 1.126 51 F HN -0.160 nan 8.300 nan 0.000 0.481 52 V N 4.884 124.650 119.914 -0.247 0.000 2.435 52 V HA 0.524 4.644 4.120 0.000 0.000 0.290 52 V C -0.541 175.523 176.094 -0.049 0.000 1.030 52 V CA -0.783 61.449 62.300 -0.115 0.000 0.881 52 V CB 1.889 33.662 31.823 -0.083 0.000 0.983 52 V HN 0.435 nan 8.190 nan 0.000 0.445 53 V N 5.632 125.577 119.914 0.052 0.000 2.407 53 V HA 0.426 4.546 4.120 0.000 0.000 0.291 53 V C -0.202 175.949 176.094 0.095 0.000 1.018 53 V CA -0.676 61.722 62.300 0.162 0.000 0.842 53 V CB 1.705 33.725 31.823 0.328 0.000 0.996 53 V HN 0.553 nan 8.190 nan 0.000 0.426 54 V N 5.896 125.864 119.914 0.091 0.000 2.383 54 V HA 0.410 4.530 4.120 0.000 0.000 0.275 54 V C 0.272 176.445 176.094 0.133 0.000 1.036 54 V CA -0.169 62.174 62.300 0.071 0.000 0.889 54 V CB 1.768 33.615 31.823 0.042 0.000 0.985 54 V HN 0.654 nan 8.190 nan 0.000 0.459 55 V N 5.060 125.035 119.914 0.100 0.000 3.336 55 V HA 0.390 4.510 4.120 0.000 0.000 0.314 55 V C 1.062 177.219 176.094 0.105 0.000 1.088 55 V CA -0.491 61.889 62.300 0.132 0.000 1.033 55 V CB 1.406 33.279 31.823 0.083 0.000 1.181 55 V HN 1.103 nan 8.190 nan 0.000 0.449 56 N N 0.871 119.632 118.700 0.103 0.000 2.770 56 N HA -0.218 4.522 4.740 0.000 0.000 0.283 56 N C 0.445 175.995 175.510 0.067 0.000 1.009 56 N CA 0.253 53.349 53.050 0.076 0.000 0.828 56 N CB -0.299 38.221 38.487 0.055 0.000 0.939 56 N HN 0.881 nan 8.380 nan 0.000 0.580 57 A N 2.569 125.436 122.820 0.078 0.000 2.668 57 A HA 0.043 4.363 4.320 0.000 0.000 0.223 57 A C 0.922 178.534 177.584 0.046 0.000 1.896 57 A CA 0.985 53.058 52.037 0.060 0.000 0.922 57 A CB -0.293 18.743 19.000 0.060 0.000 1.713 57 A HN 0.885 nan 8.150 nan 0.000 0.750 58 D N -2.331 118.093 120.400 0.040 0.000 3.377 58 D HA -0.362 4.278 4.640 0.000 0.000 0.221 58 D C 0.209 176.527 176.300 0.031 0.000 1.721 58 D CA 1.605 55.624 54.000 0.032 0.000 1.022 58 D CB -0.648 40.168 40.800 0.028 0.000 0.719 58 D HN 0.695 nan 8.370 nan 0.000 0.823 59 K N -1.387 119.028 120.400 0.026 0.000 4.104 59 K HA -0.263 4.057 4.320 0.000 0.000 0.367 59 K C 0.921 177.535 176.600 0.024 0.000 0.615 59 K CA 1.897 58.198 56.287 0.024 0.000 1.598 59 K CB -2.586 29.929 32.500 0.025 0.000 1.261 59 K HN 0.793 nan 8.250 nan 0.000 0.503 60 I N 2.114 122.701 120.570 0.028 0.000 3.075 60 I HA -0.150 4.020 4.170 0.000 0.000 0.320 60 I C 0.931 177.064 176.117 0.026 0.000 1.211 60 I CA 0.167 61.484 61.300 0.028 0.000 1.463 60 I CB 0.058 38.078 38.000 0.034 0.000 1.308 60 I HN -0.029 nan 8.210 nan 0.000 0.553 61 R N 4.454 124.968 120.500 0.023 0.000 2.637 61 R HA 0.614 4.954 4.340 0.000 0.000 0.269 61 R C -0.498 175.816 176.300 0.023 0.000 1.089 61 R CA -0.934 55.178 56.100 0.020 0.000 1.177 61 R CB 1.206 31.516 30.300 0.016 0.000 1.091 61 R HN 0.631 nan 8.270 nan 0.000 0.540 62 V N 1.823 121.750 119.914 0.021 0.000 2.624 62 V HA 0.190 4.310 4.120 0.000 0.000 0.294 62 V C -0.491 175.611 176.094 0.014 0.000 1.077 62 V CA -0.437 61.876 62.300 0.022 0.000 0.905 62 V CB 1.929 33.770 31.823 0.030 0.000 1.025 62 V HN 0.924 nan 8.190 nan 0.000 0.440 63 T N 3.807 118.366 114.554 0.010 0.000 2.748 63 T HA 0.558 4.908 4.350 0.000 0.000 0.304 63 T C 0.992 175.693 174.700 0.002 0.000 1.041 63 T CA 0.441 62.544 62.100 0.005 0.000 1.033 63 T CB 0.761 69.630 68.868 0.002 0.000 0.995 63 T HN 2.017 nan 8.240 nan 0.000 0.536 64 G N 1.103 109.903 108.800 0.000 0.000 2.707 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.279 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.279 64 G C -0.282 174.618 174.900 -0.000 0.000 1.345 64 G CA 0.180 45.279 45.100 -0.002 0.000 0.912 64 G HN 1.158 nan 8.290 nan 0.000 0.563 65 K N -0.253 120.145 120.400 -0.002 0.000 2.187 65 K HA 0.460 4.780 4.320 0.000 0.000 0.242 65 K C 0.634 177.233 176.600 -0.002 0.000 1.179 65 K CA -0.150 56.136 56.287 -0.000 0.000 1.097 65 K CB 0.782 33.281 32.500 -0.001 0.000 1.634 65 K HN 0.454 nan 8.250 nan 0.000 0.335 66 K N 1.438 121.840 120.400 0.002 0.000 2.404 66 K HA 0.158 4.478 4.320 0.000 0.000 0.194 66 K C -0.106 176.502 176.600 0.014 0.000 1.023 66 K CA 0.016 56.303 56.287 -0.000 0.000 1.094 66 K CB 0.133 32.635 32.500 0.003 0.000 0.841 66 K HN 0.444 nan 8.250 nan 0.000 0.523 67 L N 1.470 122.703 121.223 0.017 0.000 2.275 67 L HA 0.154 4.494 4.340 0.000 0.000 0.288 67 L C 0.471 177.352 176.870 0.018 0.000 1.046 67 L CA -0.190 54.666 54.840 0.026 0.000 0.805 67 L CB 1.112 43.185 42.059 0.024 0.000 1.193 67 L HN 0.183 nan 8.230 nan 0.000 0.426 68 E N 0.946 121.161 120.200 0.024 0.000 4.289 68 E HA -0.219 4.131 4.350 0.000 0.000 0.351 68 E C 1.181 177.784 176.600 0.004 0.000 0.606 68 E CA 1.334 57.744 56.400 0.016 0.000 1.464 68 E CB -0.458 29.249 29.700 0.012 0.000 1.831 68 E HN 0.761 nan 8.360 nan 0.000 0.400 69 Q N 0.366 120.163 119.800 -0.004 0.000 2.226 69 Q HA 0.072 4.412 4.340 0.000 0.000 0.199 69 Q C 1.147 177.121 176.000 -0.044 0.000 0.945 69 Q CA 0.622 56.413 55.803 -0.021 0.000 0.861 69 Q CB 0.063 28.789 28.738 -0.020 0.000 0.953 69 Q HN 0.081 nan 8.270 nan 0.000 0.490 70 K N 1.515 121.886 120.400 -0.048 0.000 2.349 70 K HA 0.204 4.524 4.320 0.000 0.000 0.289 70 K C -0.898 175.623 176.600 -0.132 0.000 1.064 70 K CA 0.185 56.398 56.287 -0.122 0.000 0.947 70 K CB -0.042 32.397 32.500 -0.103 0.000 1.007 70 K HN -0.090 nan 8.250 nan 0.000 0.478 71 I N 5.501 125.946 120.570 -0.207 0.000 2.433 71 I HA 0.264 4.434 4.170 0.000 0.000 0.292 71 I C -0.774 175.172 176.117 -0.284 0.000 1.001 71 I CA -1.020 60.200 61.300 -0.133 0.000 1.119 71 I CB 1.183 39.146 38.000 -0.061 0.000 1.289 71 I HN 0.499 nan 8.210 nan 0.000 0.438 72 Y N 3.315 123.573 120.300 -0.071 0.000 2.320 72 Y HA 0.518 5.068 4.550 0.000 0.000 0.324 72 Y C 0.541 176.416 175.900 -0.041 0.000 1.190 72 Y CA -0.380 57.656 58.100 -0.106 0.000 1.215 72 Y CB 1.648 40.007 38.460 -0.169 0.000 1.221 72 Y HN 0.413 nan 8.280 nan 0.000 0.486 73 T N 4.110 118.725 114.554 0.100 0.000 2.856 73 T HA 0.613 4.963 4.350 0.000 0.000 0.283 73 T C -0.580 174.199 174.700 0.132 0.000 1.008 73 T CA -1.076 61.081 62.100 0.095 0.000 0.997 73 T CB 1.138 70.039 68.868 0.055 0.000 0.992 73 T HN 0.409 nan 8.240 nan 0.000 0.454 74 R N 1.611 122.188 120.500 0.129 0.000 2.538 74 R HA 0.315 4.655 4.340 0.000 0.000 0.292 74 R C -1.924 174.479 176.300 0.172 0.000 1.008 74 R CA -0.820 55.358 56.100 0.130 0.000 0.896 74 R CB 2.169 32.520 30.300 0.086 0.000 1.187 74 R HN 0.683 nan 8.270 nan 0.000 0.440 75 Y N 2.693 123.020 120.300 0.045 0.000 2.464 75 Y HA 0.219 4.769 4.550 0.000 0.000 0.326 75 Y C -0.357 175.582 175.900 0.065 0.000 0.969 75 Y CA -0.920 57.209 58.100 0.049 0.000 1.270 75 Y CB 1.046 39.531 38.460 0.043 0.000 1.103 75 Y HN 0.575 nan 8.280 nan 0.000 0.491 76 S N 2.544 118.001 115.700 -0.404 0.000 2.548 76 S HA 0.250 4.720 4.470 0.000 0.000 0.277 76 S C 1.454 175.661 174.600 -0.654 0.000 1.315 76 S CA -0.202 57.794 58.200 -0.339 0.000 1.050 76 S CB 1.431 64.531 63.200 -0.168 0.000 0.918 76 S HN 1.049 nan 8.310 nan 0.000 0.497 77 G N 1.518 110.081 108.800 -0.394 0.000 2.659 77 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 77 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 77 G C 0.068 174.841 174.900 -0.212 0.000 1.105 77 G CA 0.710 45.584 45.100 -0.378 0.000 0.727 77 G HN 0.726 nan 8.290 nan 0.000 0.583 78 Y N 0.262 120.409 120.300 -0.256 0.000 2.299 78 Y HA 0.376 4.926 4.550 0.000 0.000 0.335 78 Y C -1.809 174.117 175.900 0.044 0.000 1.287 78 Y CA -2.878 55.179 58.100 -0.072 0.000 1.424 78 Y CB 0.040 38.462 38.460 -0.063 0.000 1.326 78 Y HN -0.142 nan 8.280 nan 0.000 0.567 79 P HA 0.138 nan 4.420 nan 0.000 0.266 79 P C 0.346 177.743 177.300 0.161 0.000 1.215 79 P CA 1.103 64.300 63.100 0.161 0.000 0.763 79 P CB 0.336 32.099 31.700 0.105 0.000 0.806 80 G N 3.228 112.126 108.800 0.162 0.000 2.179 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 80 G C 0.869 175.857 174.900 0.146 0.000 1.010 80 G CA 0.010 45.187 45.100 0.129 0.000 0.736 80 G HN 0.775 nan 8.290 nan 0.000 0.513 81 G N -0.733 108.198 108.800 0.218 0.000 3.379 81 G HA2 0.432 4.392 3.960 0.000 0.000 0.253 81 G HA3 0.432 4.392 3.960 0.000 0.000 0.253 81 G C 0.372 175.403 174.900 0.218 0.000 1.262 81 G CA 0.044 45.237 45.100 0.156 0.000 0.959 81 G HN 0.776 nan 8.290 nan 0.000 0.524 82 L N 0.860 122.225 121.223 0.237 0.000 2.260 82 L HA 0.459 4.799 4.340 0.000 0.000 0.289 82 L C -0.255 176.688 176.870 0.121 0.000 1.057 82 L CA -0.633 54.338 54.840 0.219 0.000 0.811 82 L CB 0.951 43.099 42.059 0.149 0.000 1.184 82 L HN -0.227 nan 8.230 nan 0.000 0.429 83 K N 4.953 125.419 120.400 0.111 0.000 2.211 83 K HA 0.335 4.655 4.320 0.000 0.000 0.275 83 K C -0.800 175.844 176.600 0.074 0.000 1.024 83 K CA -0.340 55.992 56.287 0.075 0.000 0.887 83 K CB 1.086 33.623 32.500 0.061 0.000 1.084 83 K HN 0.540 nan 8.250 nan 0.000 0.463 84 K N 4.126 124.562 120.400 0.059 0.000 2.367 84 K HA 0.462 4.782 4.320 0.000 0.000 0.263 84 K C -0.392 176.245 176.600 0.062 0.000 1.000 84 K CA -0.311 56.008 56.287 0.054 0.000 0.891 84 K CB 1.023 33.545 32.500 0.036 0.000 1.117 84 K HN 0.428 nan 8.250 nan 0.000 0.443 85 I N 5.720 126.343 120.570 0.089 0.000 2.466 85 I HA 0.339 4.509 4.170 0.000 0.000 0.289 85 I C -2.285 173.925 176.117 0.154 0.000 1.026 85 I CA -2.439 58.925 61.300 0.107 0.000 1.078 85 I CB 2.270 40.335 38.000 0.108 0.000 1.249 85 I HN 0.385 nan 8.210 nan 0.000 0.429 86 P HA 0.159 nan 4.420 nan 0.000 0.286 86 P C 0.790 178.193 177.300 0.172 0.000 1.261 86 P CA -0.501 62.672 63.100 0.121 0.000 0.821 86 P CB 2.038 33.776 31.700 0.064 0.000 1.013 87 L N 1.949 123.304 121.223 0.219 0.000 2.051 87 L HA -0.250 4.090 4.340 0.000 0.000 0.214 87 L C 2.320 179.247 176.870 0.094 0.000 1.076 87 L CA 1.932 56.906 54.840 0.223 0.000 0.758 87 L CB -0.385 41.803 42.059 0.216 0.000 0.890 87 L HN 0.464 nan 8.230 nan 0.000 0.433 88 E N -0.244 119.997 120.200 0.069 0.000 2.048 88 E HA -0.294 4.056 4.350 0.000 0.000 0.202 88 E C 1.958 178.575 176.600 0.029 0.000 1.021 88 E CA 1.417 57.842 56.400 0.040 0.000 0.825 88 E CB -0.207 29.512 29.700 0.032 0.000 0.756 88 E HN 0.361 nan 8.360 nan 0.000 0.454 89 K N 0.015 120.435 120.400 0.034 0.000 2.442 89 K HA -0.045 4.275 4.320 0.000 0.000 0.198 89 K C 1.846 178.457 176.600 0.018 0.000 1.044 89 K CA 0.578 56.879 56.287 0.024 0.000 0.948 89 K CB -0.046 32.476 32.500 0.036 0.000 0.762 89 K HN 0.206 nan 8.250 nan 0.000 0.472 90 M N -0.216 119.388 119.600 0.008 0.000 2.287 90 M HA 0.008 4.488 4.480 0.000 0.000 0.266 90 M C 2.003 178.292 176.300 -0.017 0.000 1.079 90 M CA 1.076 56.356 55.300 -0.034 0.000 1.146 90 M CB -0.292 32.203 32.600 -0.175 0.000 1.374 90 M HN 0.040 nan 8.290 nan 0.000 0.435 91 L N -0.780 120.437 121.223 -0.009 0.000 2.202 91 L HA 0.048 4.388 4.340 0.000 0.000 0.205 91 L C 2.384 179.244 176.870 -0.016 0.000 1.083 91 L CA 0.529 55.367 54.840 -0.004 0.000 0.790 91 L CB -0.723 41.340 42.059 0.008 0.000 0.942 91 L HN 0.168 nan 8.230 nan 0.000 0.452 92 A N -1.003 121.806 122.820 -0.018 0.000 2.234 92 A HA -0.075 4.245 4.320 0.000 0.000 0.216 92 A C 0.965 178.505 177.584 -0.072 0.000 1.167 92 A CA 1.617 53.636 52.037 -0.031 0.000 0.698 92 A CB -0.449 18.539 19.000 -0.020 0.000 0.779 92 A HN 0.395 nan 8.150 nan 0.000 0.475 93 T N -1.982 112.511 114.554 -0.101 0.000 3.841 93 T HA 0.391 4.741 4.350 0.000 0.000 0.428 93 T C -0.768 173.793 174.700 -0.233 0.000 1.447 93 T CA -0.213 61.733 62.100 -0.256 0.000 1.135 93 T CB -0.055 68.608 68.868 -0.341 0.000 1.389 93 T HN 0.620 nan 8.240 nan 0.000 0.461 94 H N 2.475 121.540 119.070 -0.009 0.000 2.944 94 H HA -0.081 4.475 4.556 0.000 0.000 0.313 94 H C -2.278 173.034 175.328 -0.027 0.000 1.293 94 H CA 0.943 56.982 56.048 -0.015 0.000 1.173 94 H CB -1.514 28.233 29.762 -0.025 0.000 1.420 94 H HN 0.602 nan 8.280 nan 0.000 0.432 95 P HA -0.126 nan 4.420 nan 0.000 0.225 95 P C 1.476 178.797 177.300 0.036 0.000 1.156 95 P CA 1.368 64.486 63.100 0.029 0.000 0.787 95 P CB 0.322 32.033 31.700 0.019 0.000 0.802 96 E N 0.891 121.121 120.200 0.050 0.000 2.338 96 E HA -0.177 4.173 4.350 0.000 0.000 0.197 96 E C 2.009 178.631 176.600 0.037 0.000 1.007 96 E CA 0.673 57.095 56.400 0.036 0.000 0.849 96 E CB -0.827 28.887 29.700 0.023 0.000 0.774 96 E HN 0.267 nan 8.360 nan 0.000 0.506 97 R N 0.897 121.423 120.500 0.044 0.000 2.119 97 R HA 0.018 4.358 4.340 0.000 0.000 0.222 97 R C 2.248 178.564 176.300 0.027 0.000 1.088 97 R CA 0.752 56.875 56.100 0.038 0.000 0.984 97 R CB 0.035 30.346 30.300 0.019 0.000 0.884 97 R HN 0.045 nan 8.270 nan 0.000 0.447 98 V N 1.542 121.439 119.914 -0.028 0.000 2.380 98 V HA -0.275 3.845 4.120 0.000 0.000 0.251 98 V C 2.264 178.392 176.094 0.058 0.000 1.063 98 V CA 1.584 63.849 62.300 -0.059 0.000 1.055 98 V CB -0.459 31.340 31.823 -0.040 0.000 0.657 98 V HN 0.416 nan 8.190 nan 0.000 0.455 99 L N -0.422 120.839 121.223 0.064 0.000 2.168 99 L HA 0.017 4.357 4.340 0.000 0.000 0.203 99 L C 2.440 179.373 176.870 0.105 0.000 1.078 99 L CA 1.524 56.413 54.840 0.081 0.000 0.780 99 L CB -0.524 41.569 42.059 0.057 0.000 0.939 99 L HN 0.383 nan 8.230 nan 0.000 0.451 100 E N -0.786 119.480 120.200 0.109 0.000 2.130 100 E HA -0.280 4.070 4.350 0.000 0.000 0.196 100 E C 1.963 178.615 176.600 0.087 0.000 0.998 100 E CA 1.263 57.765 56.400 0.170 0.000 0.806 100 E CB -0.004 29.805 29.700 0.182 0.000 0.738 100 E HN 0.508 nan 8.360 nan 0.000 0.459 101 H N -0.071 119.003 119.070 0.008 0.000 2.267 101 H HA -0.089 4.467 4.556 0.000 0.000 0.302 101 H C 2.185 177.520 175.328 0.013 0.000 1.056 101 H CA 1.652 57.692 56.048 -0.012 0.000 1.269 101 H CB -0.482 29.301 29.762 0.035 0.000 1.385 101 H HN 0.202 nan 8.280 nan 0.000 0.501 102 A N 0.484 123.450 122.820 0.243 0.000 1.935 102 A HA -0.276 4.044 4.320 0.000 0.000 0.224 102 A C 2.881 180.514 177.584 0.081 0.000 1.324 102 A CA 3.160 55.286 52.037 0.148 0.000 0.686 102 A CB -1.282 17.788 19.000 0.117 0.000 0.837 102 A HN 0.307 nan 8.150 nan 0.000 0.481 103 V N -0.257 119.699 119.914 0.069 0.000 2.283 103 V HA -0.249 3.871 4.120 0.000 0.000 0.243 103 V C 2.454 178.549 176.094 0.002 0.000 1.039 103 V CA 2.310 64.641 62.300 0.052 0.000 1.016 103 V CB -0.775 31.106 31.823 0.096 0.000 0.650 103 V HN 0.688 nan 8.190 nan 0.000 0.449 104 K N 0.633 120.976 120.400 -0.096 0.000 2.052 104 K HA -0.241 4.079 4.320 0.000 0.000 0.215 104 K C 1.806 178.299 176.600 -0.178 0.000 1.053 104 K CA 2.035 58.127 56.287 -0.325 0.000 0.934 104 K CB -0.737 31.332 32.500 -0.717 0.000 0.717 104 K HN 0.546 nan 8.250 nan 0.000 0.450 105 G N 0.058 108.795 108.800 -0.105 0.000 3.094 105 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 105 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 105 G C 0.867 175.757 174.900 -0.017 0.000 1.189 105 G CA 0.090 45.165 45.100 -0.042 0.000 0.856 105 G HN 0.305 nan 8.290 nan 0.000 0.510 106 M N -0.488 119.102 119.600 -0.018 0.000 2.289 106 M HA 0.363 4.843 4.480 0.000 0.000 0.335 106 M C 0.029 176.326 176.300 -0.004 0.000 0.961 106 M CA 0.095 55.392 55.300 -0.005 0.000 1.018 106 M CB 0.746 33.348 32.600 0.003 0.000 1.678 106 M HN -0.041 nan 8.290 nan 0.000 0.589 107 L N 1.030 122.248 121.223 -0.008 0.000 2.387 107 L HA 0.521 4.861 4.340 0.000 0.000 0.266 107 L C -2.010 174.864 176.870 0.006 0.000 1.059 107 L CA -1.877 52.968 54.840 0.008 0.000 0.801 107 L CB 0.455 42.529 42.059 0.024 0.000 1.223 107 L HN -0.185 nan 8.230 nan 0.000 0.456 108 P HA 0.014 nan 4.420 nan 0.000 0.269 108 P C -0.356 176.950 177.300 0.010 0.000 1.211 108 P CA 0.115 63.232 63.100 0.027 0.000 0.781 108 P CB 0.521 32.251 31.700 0.051 0.000 0.877 109 K N 0.575 120.979 120.400 0.007 0.000 2.361 109 K HA 0.118 4.438 4.320 0.000 0.000 0.196 109 K C 1.408 178.009 176.600 0.001 0.000 1.039 109 K CA 0.303 56.588 56.287 -0.003 0.000 1.001 109 K CB -0.180 32.318 32.500 -0.004 0.000 0.795 109 K HN 0.557 nan 8.250 nan 0.000 0.495 110 G N 1.687 110.492 108.800 0.009 0.000 2.631 110 G HA2 0.024 3.984 3.960 0.000 0.000 0.271 110 G HA3 0.024 3.984 3.960 0.000 0.000 0.271 110 G C -1.852 173.054 174.900 0.010 0.000 1.302 110 G CA -0.973 44.131 45.100 0.008 0.000 1.002 110 G HN -0.127 nan 8.290 nan 0.000 0.519 111 P HA -0.056 nan 4.420 nan 0.000 0.222 111 P C 1.970 179.277 177.300 0.011 0.000 1.147 111 P CA 0.118 63.224 63.100 0.010 0.000 0.790 111 P CB 0.163 31.867 31.700 0.006 0.000 0.780 112 L N -0.146 121.082 121.223 0.008 0.000 2.027 112 L HA 0.050 4.390 4.340 0.000 0.000 0.206 112 L C 2.227 179.108 176.870 0.019 0.000 1.074 112 L CA 2.189 57.033 54.840 0.007 0.000 0.745 112 L CB -1.751 40.311 42.059 0.004 0.000 0.898 112 L HN -0.044 nan 8.230 nan 0.000 0.433 113 G N -1.379 107.438 108.800 0.029 0.000 2.535 113 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 113 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 113 G C 1.831 176.767 174.900 0.060 0.000 1.122 113 G CA 0.608 45.732 45.100 0.040 0.000 0.769 113 G HN 0.342 nan 8.290 nan 0.000 0.549 114 R N -0.607 119.924 120.500 0.052 0.000 2.090 114 R HA 0.195 4.535 4.340 0.000 0.000 0.219 114 R C 2.585 178.934 176.300 0.083 0.000 1.100 114 R CA 0.425 56.577 56.100 0.085 0.000 0.991 114 R CB -0.155 30.176 30.300 0.052 0.000 0.893 114 R HN 0.244 nan 8.270 nan 0.000 0.443 115 R N 0.669 121.186 120.500 0.027 0.000 2.081 115 R HA -0.095 4.245 4.340 0.000 0.000 0.235 115 R C 2.070 178.331 176.300 -0.065 0.000 1.131 115 R CA 1.315 57.405 56.100 -0.017 0.000 0.960 115 R CB -0.212 30.074 30.300 -0.023 0.000 0.856 115 R HN 0.175 nan 8.270 nan 0.000 0.436 116 L N -0.318 120.879 121.223 -0.043 0.000 1.994 116 L HA -0.182 4.158 4.340 0.000 0.000 0.208 116 L C 2.378 179.197 176.870 -0.086 0.000 1.071 116 L CA 1.270 56.057 54.840 -0.088 0.000 0.745 116 L CB -0.744 41.300 42.059 -0.024 0.000 0.892 116 L HN 0.216 nan 8.230 nan 0.000 0.431 117 F N 1.257 121.145 119.950 -0.104 0.000 2.411 117 F HA -0.187 4.340 4.527 0.000 0.000 0.299 117 F C 2.149 177.886 175.800 -0.104 0.000 1.077 117 F CA 1.231 59.173 58.000 -0.098 0.000 1.439 117 F CB -0.354 38.600 39.000 -0.077 0.000 1.085 117 F HN -0.044 nan 8.300 nan 0.000 0.564 118 K N 0.039 120.229 120.400 -0.350 0.000 2.137 118 K HA 0.039 4.359 4.320 0.000 0.000 0.202 118 K C 1.278 177.652 176.600 -0.377 0.000 1.052 118 K CA 0.478 56.532 56.287 -0.388 0.000 0.961 118 K CB -0.111 32.283 32.500 -0.177 0.000 0.741 118 K HN 0.116 nan 8.250 nan 0.000 0.452 119 R N 1.615 121.869 120.500 -0.410 0.000 3.441 119 R HA 0.068 4.408 4.340 0.000 0.000 0.225 119 R C -0.090 175.950 176.300 -0.434 0.000 1.756 119 R CA 0.286 56.037 56.100 -0.582 0.000 1.504 119 R CB -0.550 29.185 30.300 -0.942 0.000 1.183 119 R HN 0.090 nan 8.270 nan 0.000 0.567 120 L N 1.206 122.207 121.223 -0.371 0.000 2.406 120 L HA 0.396 4.736 4.340 0.000 0.000 0.270 120 L C -1.223 175.492 176.870 -0.259 0.000 0.982 120 L CA -0.719 53.945 54.840 -0.293 0.000 0.843 120 L CB 1.861 43.742 42.059 -0.295 0.000 1.225 120 L HN -0.101 nan 8.230 nan 0.000 0.412 121 K N 3.972 124.290 120.400 -0.136 0.000 2.473 121 K HA 0.482 4.802 4.320 0.000 0.000 0.246 121 K C -0.787 175.638 176.600 -0.292 0.000 1.011 121 K CA -0.222 55.970 56.287 -0.159 0.000 0.984 121 K CB 1.746 34.419 32.500 0.287 0.000 1.250 121 K HN 0.304 nan 8.250 nan 0.000 0.454 122 V N 4.966 124.631 119.914 -0.416 0.000 2.328 122 V HA 0.365 4.485 4.120 0.000 0.000 0.278 122 V C -0.985 174.873 176.094 -0.393 0.000 1.021 122 V CA -0.728 61.408 62.300 -0.274 0.000 0.838 122 V CB 0.141 31.899 31.823 -0.108 0.000 0.999 122 V HN 0.541 nan 8.190 nan 0.000 0.447 123 Y N 2.339 122.671 120.300 0.053 0.000 2.377 123 Y HA 0.624 5.174 4.550 0.000 0.000 0.339 123 Y C 0.625 176.549 175.900 0.040 0.000 1.011 123 Y CA -0.913 57.213 58.100 0.043 0.000 1.093 123 Y CB 1.774 40.257 38.460 0.038 0.000 1.201 123 Y HN 0.581 nan 8.280 nan 0.000 0.455 124 A N 2.590 125.515 122.820 0.174 0.000 3.118 124 A HA 0.476 4.796 4.320 0.000 0.000 0.256 124 A C 0.947 178.594 177.584 0.106 0.000 1.667 124 A CA 0.461 52.564 52.037 0.109 0.000 1.338 124 A CB -1.224 17.820 19.000 0.075 0.000 1.127 124 A HN 1.003 nan 8.150 nan 0.000 0.634 125 G N 1.215 110.088 108.800 0.122 0.000 3.226 125 G HA2 0.421 4.381 3.960 0.000 0.000 0.190 125 G HA3 0.421 4.381 3.960 0.000 0.000 0.190 125 G C -1.580 173.355 174.900 0.059 0.000 1.988 125 G CA -0.381 44.769 45.100 0.084 0.000 0.859 125 G HN 0.474 nan 8.290 nan 0.000 0.631 126 P HA 0.106 nan 4.420 nan 0.000 0.277 126 P C -1.067 176.266 177.300 0.055 0.000 1.269 126 P CA 0.716 63.860 63.100 0.072 0.000 0.840 126 P CB 0.135 31.872 31.700 0.063 0.000 1.156 127 D N -2.593 117.851 120.400 0.075 0.000 3.643 127 D HA -0.069 4.571 4.640 0.000 0.000 0.217 127 D C -0.557 175.646 176.300 -0.162 0.000 1.299 127 D CA 0.377 54.364 54.000 -0.023 0.000 0.748 127 D CB -1.773 38.981 40.800 -0.077 0.000 0.399 127 D HN 0.574 nan 8.370 nan 0.000 0.163 128 H N 1.595 120.466 119.070 -0.332 0.000 2.623 128 H HA 0.420 4.976 4.556 0.000 0.000 0.299 128 H C -2.055 172.895 175.328 -0.631 0.000 1.052 128 H CA -2.340 53.278 56.048 -0.716 0.000 1.231 128 H CB 0.991 30.583 29.762 -0.283 0.000 1.389 128 H HN 0.075 nan 8.280 nan 0.000 0.469 129 P HA -0.204 nan 4.420 nan 0.000 0.224 129 P C -0.438 176.666 177.300 -0.327 0.000 1.138 129 P CA 1.192 63.996 63.100 -0.494 0.000 0.780 129 P CB -0.297 31.171 31.700 -0.387 0.000 0.755 130 H N -1.691 117.274 119.070 -0.176 0.000 2.685 130 H HA 0.530 5.086 4.556 0.000 0.000 0.307 130 H C -0.358 174.897 175.328 -0.121 0.000 1.017 130 H CA -1.060 54.927 56.048 -0.102 0.000 1.237 130 H CB 0.285 30.051 29.762 0.006 0.000 1.409 130 H HN -0.081 nan 8.280 nan 0.000 0.488 131 Q N 2.955 122.717 119.800 -0.064 0.000 2.560 131 Q HA 0.540 4.880 4.340 0.000 0.000 0.238 131 Q C -0.054 175.879 176.000 -0.111 0.000 1.079 131 Q CA -0.489 55.272 55.803 -0.069 0.000 0.866 131 Q CB 1.794 30.448 28.738 -0.139 0.000 1.153 131 Q HN 0.892 nan 8.270 nan 0.000 0.530 132 A N 2.098 124.804 122.820 -0.190 0.000 1.984 132 A HA 0.131 4.451 4.320 0.000 0.000 0.203 132 A C 0.654 178.118 177.584 -0.199 0.000 1.292 132 A CA 0.816 52.688 52.037 -0.275 0.000 0.782 132 A CB 0.763 19.441 19.000 -0.537 0.000 0.924 132 A HN 0.606 nan 8.150 nan 0.000 0.475 133 Q N -2.096 117.607 119.800 -0.161 0.000 2.847 133 Q HA 0.434 4.774 4.340 0.000 0.000 0.333 133 Q C -1.793 174.257 176.000 0.084 0.000 0.779 133 Q CA -0.351 55.430 55.803 -0.036 0.000 0.863 133 Q CB 0.706 29.413 28.738 -0.052 0.000 1.346 133 Q HN 0.609 nan 8.270 nan 0.000 0.498 134 R N -1.485 119.092 120.500 0.129 0.000 2.111 134 R HA 0.122 4.462 4.340 0.000 0.000 0.159 134 R C -2.931 173.434 176.300 0.108 0.000 1.052 134 R CA -0.666 55.535 56.100 0.169 0.000 0.688 134 R CB -1.426 28.968 30.300 0.156 0.000 1.338 134 R HN 0.264 nan 8.270 nan 0.000 0.346 135 P HA -0.123 nan 4.420 nan 0.000 0.238 135 P C -0.060 177.270 177.300 0.050 0.000 1.434 135 P CA 0.553 63.693 63.100 0.067 0.000 1.292 135 P CB 0.116 31.857 31.700 0.068 0.000 1.804 136 E N 2.626 122.852 120.200 0.043 0.000 2.598 136 E HA -0.123 4.227 4.350 0.000 0.000 0.273 136 E C -0.120 176.489 176.600 0.014 0.000 1.029 136 E CA 0.816 57.231 56.400 0.025 0.000 0.985 136 E CB 0.423 30.136 29.700 0.022 0.000 0.988 136 E HN 0.276 nan 8.360 nan 0.000 0.460 137 K N 2.686 123.088 120.400 0.003 0.000 2.482 137 K HA 0.415 4.735 4.320 0.000 0.000 0.257 137 K C -0.677 175.918 176.600 -0.007 0.000 0.969 137 K CA -0.799 55.483 56.287 -0.007 0.000 0.842 137 K CB 1.321 33.806 32.500 -0.025 0.000 1.359 137 K HN 0.376 nan 8.250 nan 0.000 0.441 138 L N 2.488 123.705 121.223 -0.009 0.000 2.709 138 L HA 0.363 4.703 4.340 0.000 0.000 0.236 138 L C -0.157 176.705 176.870 -0.012 0.000 1.266 138 L CA 0.009 54.845 54.840 -0.007 0.000 0.987 138 L CB 0.699 42.756 42.059 -0.002 0.000 1.306 138 L HN 0.985 nan 8.230 nan 0.000 0.467 139 E N 0.000 120.190 120.200 -0.017 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