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 2x77_1_B DATA FIRST_RESID 3 DATA SEQUENCE AWLASLKQTL GLLPADRKIR VLMLGLDNAG KTSILYRLHL GDVVTTXXXX DATA SEQUENCE XXNLETLQYK NISFEVWDLG GXXXXXXXXX CYFSDTDAVI YVVDSTDRDR DATA SEQUENCE MGVAKHELYA LLDEDELRKS LLLIFANKQD LPDAASEAEI AEQLGVSSIM DATA SEQUENCE NRTWTIVKSS SKTGDGLVEG MDWLVERLRE Q 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.665 177.584 0.135 0.000 1.274 3 A CA 0.000 52.096 52.037 0.099 0.000 0.836 3 A CB 0.000 19.066 19.000 0.110 0.000 0.831 4 W N 1.918 123.226 121.300 0.013 0.000 2.293 4 W HA 0.182 4.842 4.660 0.000 0.000 0.342 4 W C 0.258 176.790 176.519 0.020 0.000 1.274 4 W CA 0.388 57.746 57.345 0.022 0.000 1.290 4 W CB 0.463 29.939 29.460 0.028 0.000 1.176 4 W HN 0.378 nan 8.180 nan 0.000 0.570 5 L N 4.771 125.625 121.223 -0.616 0.000 2.456 5 L HA 0.032 4.372 4.340 0.000 0.000 0.224 5 L C 0.993 177.777 176.870 -0.144 0.000 1.148 5 L CA 1.280 55.907 54.840 -0.355 0.000 0.825 5 L CB -1.627 40.166 42.059 -0.444 0.000 0.937 5 L HN 0.375 nan 8.230 nan 0.000 0.450 6 A N -2.109 120.724 122.820 0.022 0.000 2.515 6 A HA 0.663 4.983 4.320 0.000 0.000 0.296 6 A C 0.230 177.981 177.584 0.277 0.000 1.094 6 A CA -0.139 52.000 52.037 0.170 0.000 0.718 6 A CB 1.064 20.179 19.000 0.191 0.000 1.307 6 A HN 0.124 nan 8.150 nan 0.000 0.408 7 S N 0.190 115.991 115.700 0.168 0.000 2.626 7 S HA 0.278 4.748 4.470 0.000 0.000 0.257 7 S C 1.047 175.724 174.600 0.128 0.000 1.288 7 S CA 0.206 58.486 58.200 0.133 0.000 0.980 7 S CB 0.265 63.515 63.200 0.083 0.000 0.975 7 S HN 1.403 nan 8.310 nan 0.000 0.577 8 L N 0.774 122.030 121.223 0.056 0.000 2.056 8 L HA 0.108 4.449 4.340 0.000 0.000 0.207 8 L C 2.322 179.213 176.870 0.035 0.000 1.078 8 L CA 1.758 56.606 54.840 0.014 0.000 0.749 8 L CB -1.018 40.998 42.059 -0.072 0.000 0.901 8 L HN 0.796 nan 8.230 nan 0.000 0.433 9 K N -1.013 119.405 120.400 0.030 0.000 2.097 9 K HA -0.159 4.161 4.320 0.000 0.000 0.205 9 K C 2.101 178.782 176.600 0.135 0.000 1.050 9 K CA 1.520 57.860 56.287 0.088 0.000 0.938 9 K CB -0.138 32.415 32.500 0.088 0.000 0.718 9 K HN 0.453 nan 8.250 nan 0.000 0.442 10 Q N 0.056 119.924 119.800 0.113 0.000 2.050 10 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 10 Q C 2.124 178.201 176.000 0.128 0.000 0.980 10 Q CA 2.009 57.881 55.803 0.114 0.000 0.840 10 Q CB -0.203 28.598 28.738 0.105 0.000 0.898 10 Q HN 0.278 nan 8.270 nan 0.000 0.424 11 T N 1.234 115.876 114.554 0.145 0.000 2.580 11 T HA -0.172 4.178 4.350 0.000 0.000 0.265 11 T C 1.601 176.380 174.700 0.132 0.000 1.063 11 T CA 1.224 63.416 62.100 0.152 0.000 1.170 11 T CB -0.269 68.688 68.868 0.148 0.000 0.863 11 T HN 0.065 nan 8.240 nan 0.000 0.418 12 L N 1.250 122.560 121.223 0.146 0.000 2.275 12 L HA 0.117 4.457 4.340 0.000 0.000 0.215 12 L C 2.789 179.759 176.870 0.166 0.000 1.119 12 L CA 1.196 56.143 54.840 0.178 0.000 0.790 12 L CB -1.696 40.522 42.059 0.265 0.000 0.919 12 L HN 0.397 nan 8.230 nan 0.000 0.443 13 G N -0.733 108.161 108.800 0.157 0.000 2.485 13 G HA2 -0.243 3.718 3.960 0.000 0.000 0.221 13 G HA3 -0.243 3.718 3.960 0.000 0.000 0.221 13 G C 1.667 176.614 174.900 0.079 0.000 1.115 13 G CA 0.667 45.837 45.100 0.117 0.000 0.751 13 G HN 0.409 nan 8.290 nan 0.000 0.567 14 L N -0.136 121.134 121.223 0.078 0.000 2.341 14 L HA 0.249 4.590 4.340 0.000 0.000 0.214 14 L C 1.153 178.045 176.870 0.037 0.000 1.115 14 L CA -0.319 54.554 54.840 0.055 0.000 0.820 14 L CB -0.192 41.903 42.059 0.060 0.000 0.944 14 L HN 0.098 nan 8.230 nan 0.000 0.452 15 L N 1.029 122.276 121.223 0.041 0.000 2.485 15 L HA 0.091 4.431 4.340 0.000 0.000 0.275 15 L C -1.831 175.044 176.870 0.010 0.000 1.207 15 L CA -1.824 53.028 54.840 0.020 0.000 0.855 15 L CB -0.187 41.886 42.059 0.024 0.000 1.114 15 L HN -0.180 nan 8.230 nan 0.000 0.485 16 P HA -0.072 nan 4.420 nan 0.000 0.256 16 P C 0.280 177.574 177.300 -0.010 0.000 1.173 16 P CA 0.174 63.269 63.100 -0.007 0.000 0.768 16 P CB 0.727 32.419 31.700 -0.013 0.000 0.758 17 A N 3.030 125.845 122.820 -0.009 0.000 2.148 17 A HA -0.175 4.145 4.320 0.000 0.000 0.222 17 A C 0.980 178.548 177.584 -0.027 0.000 1.161 17 A CA 1.616 53.643 52.037 -0.017 0.000 0.662 17 A CB -0.521 18.470 19.000 -0.014 0.000 0.799 17 A HN 0.539 nan 8.150 nan 0.000 0.466 18 D N -1.699 118.688 120.400 -0.022 0.000 2.890 18 D HA 0.570 5.210 4.640 0.000 0.000 0.233 18 D C -0.896 175.391 176.300 -0.022 0.000 1.306 18 D CA -0.424 53.561 54.000 -0.025 0.000 0.929 18 D CB 0.677 41.463 40.800 -0.024 0.000 1.512 18 D HN 0.127 nan 8.370 nan 0.000 0.568 19 R N 2.979 123.464 120.500 -0.026 0.000 2.660 19 R HA 0.067 4.407 4.340 0.000 0.000 0.249 19 R C -0.683 175.598 176.300 -0.031 0.000 1.018 19 R CA -0.527 55.558 56.100 -0.026 0.000 0.824 19 R CB 0.525 30.811 30.300 -0.024 0.000 1.444 19 R HN 0.237 nan 8.270 nan 0.000 0.327 20 K N 3.140 123.520 120.400 -0.033 0.000 2.473 20 K HA 0.028 4.348 4.320 0.000 0.000 0.277 20 K C 0.243 176.813 176.600 -0.049 0.000 1.052 20 K CA 0.509 56.772 56.287 -0.039 0.000 1.114 20 K CB 0.441 32.920 32.500 -0.035 0.000 0.869 20 K HN 0.239 nan 8.250 nan 0.000 0.481 21 I N 3.825 124.355 120.570 -0.067 0.000 2.339 21 I HA 0.235 4.405 4.170 0.000 0.000 0.290 21 I C 0.306 176.347 176.117 -0.126 0.000 0.994 21 I CA -0.369 60.876 61.300 -0.091 0.000 1.191 21 I CB 1.265 39.202 38.000 -0.104 0.000 1.343 21 I HN 0.505 nan 8.210 nan 0.000 0.458 22 R N 5.891 126.330 120.500 -0.102 0.000 2.288 22 R HA 0.611 4.951 4.340 0.000 0.000 0.326 22 R C -1.575 174.667 176.300 -0.097 0.000 0.959 22 R CA -0.413 55.628 56.100 -0.099 0.000 0.834 22 R CB 1.470 31.739 30.300 -0.052 0.000 1.157 22 R HN 0.417 nan 8.270 nan 0.000 0.470 23 V N 6.694 126.510 119.914 -0.163 0.000 2.409 23 V HA 0.373 4.494 4.120 0.000 0.000 0.291 23 V C 0.097 176.194 176.094 0.005 0.000 1.020 23 V CA -0.788 61.449 62.300 -0.105 0.000 0.848 23 V CB 1.829 33.516 31.823 -0.227 0.000 0.990 23 V HN 0.619 nan 8.190 nan 0.000 0.430 24 L N 5.678 126.927 121.223 0.043 0.000 2.257 24 L HA 0.575 4.916 4.340 0.000 0.000 0.290 24 L C -0.096 176.773 176.870 -0.002 0.000 1.044 24 L CA -0.066 54.778 54.840 0.008 0.000 0.810 24 L CB 1.204 43.269 42.059 0.010 0.000 1.193 24 L HN 0.656 nan 8.230 nan 0.000 0.425 25 M N 6.095 125.684 119.600 -0.019 0.000 2.044 25 M HA 0.536 5.016 4.480 0.000 0.000 0.333 25 M C -1.664 174.542 176.300 -0.156 0.000 1.004 25 M CA -0.240 55.058 55.300 -0.004 0.000 0.954 25 M CB 0.693 33.358 32.600 0.109 0.000 1.468 25 M HN 0.522 nan 8.290 nan 0.000 0.414 26 L N 3.915 125.023 121.223 -0.191 0.000 2.309 26 L HA 1.053 5.394 4.340 0.000 0.000 0.261 26 L C 0.082 176.732 176.870 -0.366 0.000 1.021 26 L CA -0.963 53.694 54.840 -0.304 0.000 0.823 26 L CB 2.462 44.376 42.059 -0.242 0.000 1.366 26 L HN 0.886 nan 8.230 nan 0.000 0.423 27 G N 0.283 108.878 108.800 -0.340 0.000 2.315 27 G HA2 0.296 4.256 3.960 0.000 0.000 0.294 27 G HA3 0.296 4.256 3.960 0.000 0.000 0.294 27 G C -1.616 173.173 174.900 -0.185 0.000 1.300 27 G CA -1.029 43.775 45.100 -0.494 0.000 0.843 27 G HN 0.378 nan 8.290 nan 0.000 0.527 28 L N 1.162 122.306 121.223 -0.131 0.000 2.473 28 L HA 0.274 4.614 4.340 0.000 0.000 0.268 28 L C 0.777 177.623 176.870 -0.039 0.000 1.215 28 L CA -0.679 54.139 54.840 -0.036 0.000 0.823 28 L CB 0.338 42.388 42.059 -0.015 0.000 1.099 28 L HN 0.811 nan 8.230 nan 0.000 0.483 29 D N 0.981 121.377 120.400 -0.005 0.000 2.419 29 D HA -0.120 4.520 4.640 0.000 0.000 0.236 29 D C 0.493 176.782 176.300 -0.019 0.000 1.165 29 D CA -0.112 53.885 54.000 -0.005 0.000 0.882 29 D CB 0.323 41.130 40.800 0.011 0.000 1.201 29 D HN 0.648 nan 8.370 nan 0.000 0.443 30 N N -0.226 118.461 118.700 -0.022 0.000 2.909 30 N HA -0.244 4.496 4.740 0.000 0.000 0.242 30 N C 0.869 176.355 175.510 -0.039 0.000 0.975 30 N CA 1.507 54.541 53.050 -0.027 0.000 0.921 30 N CB -1.258 37.216 38.487 -0.021 0.000 1.112 30 N HN 0.568 nan 8.380 nan 0.000 0.581 31 A N -0.317 122.470 122.820 -0.054 0.000 1.970 31 A HA 0.490 4.811 4.320 0.000 0.000 0.216 31 A C 1.721 179.265 177.584 -0.065 0.000 1.170 31 A CA 1.779 53.774 52.037 -0.070 0.000 0.645 31 A CB -0.249 18.680 19.000 -0.117 0.000 0.816 31 A HN 1.434 nan 8.150 nan 0.000 0.447 32 G N -1.113 107.651 108.800 -0.061 0.000 2.157 32 G HA2 -0.124 3.836 3.960 0.000 0.000 0.114 32 G HA3 -0.124 3.836 3.960 0.000 0.000 0.114 32 G C 0.587 175.450 174.900 -0.062 0.000 1.041 32 G CA 0.377 45.441 45.100 -0.060 0.000 0.714 32 G HN 0.426 nan 8.290 nan 0.000 0.492 33 K N -0.301 120.067 120.400 -0.054 0.000 2.076 33 K HA 0.030 4.350 4.320 0.000 0.000 0.204 33 K C 2.478 179.059 176.600 -0.031 0.000 1.051 33 K CA 1.589 57.848 56.287 -0.046 0.000 0.949 33 K CB -0.205 32.266 32.500 -0.048 0.000 0.726 33 K HN 0.223 nan 8.250 nan 0.000 0.443 34 T N 1.194 115.738 114.554 -0.016 0.000 2.759 34 T HA -0.114 4.236 4.350 0.000 0.000 0.269 34 T C 2.053 176.759 174.700 0.010 0.000 1.042 34 T CA 1.564 63.665 62.100 0.002 0.000 1.140 34 T CB -0.185 68.683 68.868 0.001 0.000 0.864 34 T HN 0.134 nan 8.240 nan 0.000 0.455 35 S N 0.909 116.603 115.700 -0.010 0.000 2.402 35 S HA 0.052 4.522 4.470 0.000 0.000 0.229 35 S C 2.003 176.601 174.600 -0.004 0.000 1.021 35 S CA 0.728 58.935 58.200 0.011 0.000 0.974 35 S CB -0.322 62.864 63.200 -0.024 0.000 0.800 35 S HN 0.432 nan 8.310 nan 0.000 0.484 36 I N 1.237 121.758 120.570 -0.080 0.000 2.233 36 I HA -0.139 4.032 4.170 0.000 0.000 0.243 36 I C 2.122 178.127 176.117 -0.187 0.000 1.093 36 I CA 0.840 62.040 61.300 -0.167 0.000 1.380 36 I CB -0.381 37.506 38.000 -0.189 0.000 1.067 36 I HN 0.218 nan 8.210 nan 0.000 0.413 37 L N -0.139 121.003 121.223 -0.135 0.000 1.978 37 L HA -0.334 4.006 4.340 0.000 0.000 0.218 37 L C 2.764 179.562 176.870 -0.121 0.000 1.075 37 L CA 2.062 56.810 54.840 -0.153 0.000 0.767 37 L CB -0.920 41.110 42.059 -0.049 0.000 0.890 37 L HN 0.288 nan 8.230 nan 0.000 0.434 38 Y N 0.832 121.056 120.300 -0.126 0.000 2.128 38 Y HA -0.324 4.226 4.550 0.000 0.000 0.284 38 Y C 2.732 178.530 175.900 -0.170 0.000 1.154 38 Y CA 1.891 59.939 58.100 -0.086 0.000 1.149 38 Y CB -0.259 38.174 38.460 -0.045 0.000 0.976 38 Y HN -0.009 nan 8.280 nan 0.000 0.505 39 R N 0.727 121.024 120.500 -0.339 0.000 2.241 39 R HA -0.085 4.255 4.340 0.000 0.000 0.224 39 R C 1.871 177.675 176.300 -0.828 0.000 1.101 39 R CA 1.338 57.081 56.100 -0.595 0.000 0.995 39 R CB -0.828 29.283 30.300 -0.315 0.000 0.870 39 R HN 0.563 nan 8.270 nan 0.000 0.463 40 L N -1.094 119.780 121.223 -0.581 0.000 2.376 40 L HA -0.017 4.323 4.340 0.000 0.000 0.219 40 L C 0.106 176.720 176.870 -0.427 0.000 1.133 40 L CA 0.687 55.235 54.840 -0.487 0.000 0.816 40 L CB -0.504 41.290 42.059 -0.442 0.000 0.933 40 L HN 0.464 nan 8.230 nan 0.000 0.449 41 H N -1.796 117.064 119.070 -0.349 0.000 2.692 41 H HA -0.187 4.369 4.556 0.000 0.000 0.316 41 H C 0.745 175.917 175.328 -0.259 0.000 1.176 41 H CA -0.324 55.540 56.048 -0.307 0.000 1.142 41 H CB -0.990 28.616 29.762 -0.260 0.000 1.475 41 H HN 0.136 nan 8.280 nan 0.000 0.423 42 L N -0.338 120.780 121.223 -0.176 0.000 2.693 42 L HA 0.389 4.729 4.340 0.000 0.000 0.235 42 L C 1.445 178.301 176.870 -0.022 0.000 1.127 42 L CA 1.574 56.257 54.840 -0.262 0.000 0.914 42 L CB 0.984 42.808 42.059 -0.392 0.000 1.193 42 L HN 0.657 nan 8.230 nan 0.000 0.502 43 G N -0.862 107.949 108.800 0.018 0.000 2.369 43 G HA2 0.124 4.084 3.960 0.000 0.000 0.295 43 G HA3 0.124 4.084 3.960 0.000 0.000 0.295 43 G C -1.783 173.161 174.900 0.073 0.000 1.298 43 G CA -0.400 44.751 45.100 0.085 0.000 0.940 43 G HN 0.161 nan 8.290 nan 0.000 0.536 44 D N -1.103 119.350 120.400 0.088 0.000 2.277 44 D HA 0.523 5.163 4.640 0.000 0.000 0.250 44 D C 0.351 176.708 176.300 0.095 0.000 1.032 44 D CA -0.775 53.280 54.000 0.091 0.000 0.947 44 D CB 1.754 42.608 40.800 0.089 0.000 1.159 44 D HN 0.454 nan 8.370 nan 0.000 0.460 45 V N 1.216 121.188 119.914 0.096 0.000 2.488 45 V HA 0.191 4.311 4.120 0.000 0.000 0.277 45 V C 0.165 176.310 176.094 0.085 0.000 1.046 45 V CA -0.808 61.548 62.300 0.093 0.000 0.986 45 V CB 1.123 32.999 31.823 0.089 0.000 0.989 45 V HN 0.460 nan 8.190 nan 0.000 0.475 46 V N 4.834 124.803 119.914 0.092 0.000 2.348 46 V HA 0.232 4.352 4.120 0.000 0.000 0.270 46 V C 0.655 176.799 176.094 0.083 0.000 1.037 46 V CA -0.059 62.290 62.300 0.082 0.000 0.872 46 V CB 1.413 33.287 31.823 0.084 0.000 1.002 46 V HN 0.997 nan 8.190 nan 0.000 0.464 47 T N 4.540 119.134 114.554 0.067 0.000 2.910 47 T HA 0.550 4.900 4.350 0.000 0.000 0.293 47 T C 0.162 174.895 174.700 0.055 0.000 1.015 47 T CA 0.140 62.278 62.100 0.062 0.000 1.094 47 T CB 1.176 70.073 68.868 0.047 0.000 0.968 47 T HN 0.835 nan 8.240 nan 0.000 0.521 56 L N 0.423 121.692 121.223 0.076 0.000 2.408 56 L HA 0.576 4.916 4.340 0.000 0.000 0.268 56 L C -0.992 175.969 176.870 0.151 0.000 0.986 56 L CA -0.226 54.709 54.840 0.158 0.000 0.820 56 L CB 1.803 43.938 42.059 0.127 0.000 1.303 56 L HN 0.791 nan 8.230 nan 0.000 0.411 57 E N 2.727 123.035 120.200 0.181 0.000 2.183 57 E HA 0.619 4.969 4.350 0.000 0.000 0.271 57 E C -1.074 175.633 176.600 0.179 0.000 0.919 57 E CA -0.589 55.899 56.400 0.147 0.000 0.781 57 E CB 2.247 32.016 29.700 0.116 0.000 1.140 57 E HN 0.553 nan 8.360 nan 0.000 0.402 58 T N 2.191 116.843 114.554 0.163 0.000 2.886 58 T HA 0.474 4.824 4.350 0.000 0.000 0.292 58 T C -1.338 173.470 174.700 0.180 0.000 1.012 58 T CA -0.690 61.523 62.100 0.188 0.000 0.982 58 T CB 1.096 70.067 68.868 0.172 0.000 1.018 58 T HN 0.227 nan 8.240 nan 0.000 0.451 59 L N 2.828 124.194 121.223 0.239 0.000 2.372 59 L HA 0.532 4.872 4.340 0.000 0.000 0.274 59 L C -0.827 176.252 176.870 0.349 0.000 0.988 59 L CA -0.321 54.668 54.840 0.248 0.000 0.833 59 L CB 1.651 43.813 42.059 0.171 0.000 1.236 59 L HN 0.471 nan 8.230 nan 0.000 0.410 60 Q N 3.745 123.699 119.800 0.257 0.000 2.290 60 Q HA 0.299 4.639 4.340 0.000 0.000 0.259 60 Q C -1.920 174.262 176.000 0.303 0.000 0.941 60 Q CA -0.316 55.627 55.803 0.234 0.000 0.912 60 Q CB 1.990 30.810 28.738 0.136 0.000 1.244 60 Q HN 0.686 nan 8.270 nan 0.000 0.441 61 Y N 5.100 125.496 120.300 0.160 0.000 2.329 61 Y HA 0.197 4.748 4.550 0.000 0.000 0.328 61 Y C 0.042 175.995 175.900 0.088 0.000 0.992 61 Y CA -0.516 57.665 58.100 0.135 0.000 1.151 61 Y CB 0.557 39.134 38.460 0.195 0.000 1.150 61 Y HN 0.593 nan 8.280 nan 0.000 0.450 62 K N 1.681 121.786 120.400 -0.492 0.000 1.721 62 K HA -0.411 3.909 4.320 0.000 0.000 0.121 62 K C 0.553 177.067 176.600 -0.143 0.000 1.152 62 K CA 1.802 57.868 56.287 -0.368 0.000 0.360 62 K CB -1.047 31.163 32.500 -0.484 0.000 0.626 62 K HN 0.881 nan 8.250 nan 0.000 0.878 63 N N 1.404 120.044 118.700 -0.101 0.000 2.467 63 N HA -0.011 4.729 4.740 0.000 0.000 0.184 63 N C -0.114 175.371 175.510 -0.041 0.000 1.106 63 N CA 0.320 53.338 53.050 -0.054 0.000 0.892 63 N CB 0.138 38.597 38.487 -0.046 0.000 0.969 63 N HN 0.220 nan 8.380 nan 0.000 0.454 64 I N 0.458 121.017 120.570 -0.018 0.000 2.359 64 I HA 0.207 4.377 4.170 0.000 0.000 0.294 64 I C 0.425 176.487 176.117 -0.092 0.000 0.987 64 I CA -0.572 60.677 61.300 -0.084 0.000 1.225 64 I CB 1.087 39.044 38.000 -0.073 0.000 1.366 64 I HN -0.272 nan 8.210 nan 0.000 0.466 65 S N 5.963 121.543 115.700 -0.199 0.000 2.475 65 S HA 0.735 5.206 4.470 0.000 0.000 0.298 65 S C -1.082 173.342 174.600 -0.294 0.000 1.119 65 S CA -0.357 57.777 58.200 -0.111 0.000 1.085 65 S CB 0.453 63.629 63.200 -0.039 0.000 1.028 65 S HN 0.289 nan 8.310 nan 0.000 0.489 66 F N 2.891 122.893 119.950 0.086 0.000 2.427 66 F HA 0.432 4.959 4.527 0.000 0.000 0.348 66 F C 0.381 176.236 175.800 0.092 0.000 1.125 66 F CA -0.630 57.417 58.000 0.078 0.000 0.989 66 F CB 1.609 40.651 39.000 0.069 0.000 1.165 66 F HN 0.497 nan 8.300 nan 0.000 0.442 67 E N 2.733 123.074 120.200 0.235 0.000 2.187 67 E HA 0.664 5.015 4.350 0.000 0.000 0.268 67 E C -1.259 175.432 176.600 0.152 0.000 0.896 67 E CA -0.968 55.583 56.400 0.252 0.000 0.766 67 E CB 2.976 32.888 29.700 0.353 0.000 1.142 67 E HN 0.251 nan 8.360 nan 0.000 0.408 68 V N 3.338 123.364 119.914 0.186 0.000 2.531 68 V HA 0.540 4.660 4.120 0.000 0.000 0.301 68 V C -1.106 175.115 176.094 0.212 0.000 1.034 68 V CA -0.758 61.573 62.300 0.051 0.000 0.865 68 V CB 0.399 32.259 31.823 0.061 0.000 0.995 68 V HN 0.735 nan 8.190 nan 0.000 0.424 69 W N 2.310 123.658 121.300 0.080 0.000 3.032 69 W HA 0.778 5.439 4.660 0.001 0.000 0.341 69 W C -1.008 175.537 176.519 0.044 0.000 1.202 69 W CA -0.933 56.439 57.345 0.044 0.000 1.132 69 W CB 0.637 30.107 29.460 0.016 0.000 1.465 69 W HN 0.357 nan 8.180 nan 0.000 0.576 70 D N 1.484 122.044 120.400 0.267 0.000 2.225 70 D HA 0.485 5.125 4.640 0.000 0.000 0.249 70 D C -0.323 176.125 176.300 0.247 0.000 1.052 70 D CA -0.245 53.843 54.000 0.147 0.000 0.909 70 D CB 1.732 42.596 40.800 0.105 0.000 1.186 70 D HN 0.326 nan 8.370 nan 0.000 0.431 71 L N -0.321 121.000 121.223 0.162 0.000 2.322 71 L HA 0.501 4.841 4.340 0.000 0.000 0.269 71 L C 1.309 178.266 176.870 0.145 0.000 1.012 71 L CA -0.904 54.061 54.840 0.209 0.000 0.815 71 L CB 1.758 43.941 42.059 0.206 0.000 1.295 71 L HN 0.671 nan 8.230 nan 0.000 0.438 72 G N 1.153 110.042 108.800 0.148 0.000 2.179 72 G HA2 -0.201 3.759 3.960 0.000 0.000 0.257 72 G HA3 -0.201 3.759 3.960 0.000 0.000 0.257 72 G C 0.411 175.353 174.900 0.069 0.000 1.010 72 G CA 0.146 45.306 45.100 0.101 0.000 0.736 72 G HN 1.010 nan 8.290 nan 0.000 0.513 84 Y N 1.435 121.578 120.300 -0.261 0.000 2.497 84 Y HA 0.172 4.722 4.550 0.000 0.000 0.292 84 Y C 1.555 177.297 175.900 -0.264 0.000 1.137 84 Y CA 1.882 59.770 58.100 -0.352 0.000 1.285 84 Y CB -0.330 37.773 38.460 -0.594 0.000 0.991 84 Y HN 0.517 nan 8.280 nan 0.000 0.556 85 F N -0.829 119.222 119.950 0.168 0.000 2.780 85 F HA 0.025 4.552 4.527 0.000 0.000 0.299 85 F C 1.315 177.147 175.800 0.053 0.000 1.146 85 F CA -0.111 57.972 58.000 0.138 0.000 1.428 85 F CB -0.420 38.672 39.000 0.153 0.000 1.115 85 F HN -0.200 nan 8.300 nan 0.000 0.583 86 S N 0.092 115.874 115.700 0.138 0.000 2.560 86 S HA 0.023 4.493 4.470 0.000 0.000 0.284 86 S C 0.026 174.648 174.600 0.037 0.000 1.327 86 S CA -0.625 57.621 58.200 0.077 0.000 1.055 86 S CB 0.476 63.697 63.200 0.035 0.000 0.868 86 S HN 0.340 nan 8.310 nan 0.000 0.506 87 D N -0.123 120.298 120.400 0.036 0.000 2.723 87 D HA -0.117 4.523 4.640 0.000 0.000 0.236 87 D C -0.611 175.698 176.300 0.014 0.000 1.138 87 D CA 1.154 55.162 54.000 0.013 0.000 0.676 87 D CB -2.052 38.742 40.800 -0.009 0.000 1.069 87 D HN 0.638 nan 8.370 nan 0.000 0.430 88 T N 0.345 114.927 114.554 0.047 0.000 2.744 88 T HA 0.172 4.523 4.350 0.000 0.000 0.291 88 T C 1.122 175.841 174.700 0.032 0.000 0.957 88 T CA -0.614 61.519 62.100 0.055 0.000 1.002 88 T CB 1.273 70.217 68.868 0.128 0.000 0.919 88 T HN -0.021 nan 8.240 nan 0.000 0.468 89 D N 1.760 122.164 120.400 0.006 0.000 2.305 89 D HA 0.250 4.890 4.640 0.000 0.000 0.206 89 D C 0.690 176.995 176.300 0.009 0.000 0.974 89 D CA 0.346 54.343 54.000 -0.005 0.000 0.871 89 D CB 0.544 41.325 40.800 -0.031 0.000 0.947 89 D HN 0.602 nan 8.370 nan 0.000 0.516 90 A N 0.262 123.096 122.820 0.024 0.000 2.604 90 A HA 0.497 4.818 4.320 0.000 0.000 0.295 90 A C -1.365 176.261 177.584 0.070 0.000 1.067 90 A CA -0.561 51.508 52.037 0.054 0.000 0.683 90 A CB 1.798 20.830 19.000 0.054 0.000 1.281 90 A HN -0.091 nan 8.150 nan 0.000 0.407 91 V N 2.548 122.517 119.914 0.091 0.000 2.384 91 V HA 0.406 4.527 4.120 0.000 0.000 0.287 91 V C -0.370 175.782 176.094 0.097 0.000 1.020 91 V CA -0.225 62.130 62.300 0.092 0.000 0.850 91 V CB 1.379 33.253 31.823 0.085 0.000 0.987 91 V HN 0.684 nan 8.190 nan 0.000 0.436 92 I N 5.346 125.971 120.570 0.091 0.000 2.304 92 I HA 0.311 4.481 4.170 0.000 0.000 0.291 92 I C -0.946 175.230 176.117 0.097 0.000 1.018 92 I CA -0.476 60.857 61.300 0.056 0.000 1.260 92 I CB 0.754 38.812 38.000 0.098 0.000 1.390 92 I HN 0.561 nan 8.210 nan 0.000 0.475 93 Y N 6.993 127.261 120.300 -0.053 0.000 2.342 93 Y HA 0.469 5.019 4.550 0.000 0.000 0.338 93 Y C -0.459 175.447 175.900 0.009 0.000 0.965 93 Y CA -0.574 57.507 58.100 -0.031 0.000 1.159 93 Y CB 1.219 39.650 38.460 -0.048 0.000 1.157 93 Y HN 0.223 nan 8.280 nan 0.000 0.486 94 V N 7.412 127.110 119.914 -0.360 0.000 2.394 94 V HA 0.543 4.663 4.120 0.000 0.000 0.282 94 V C -0.548 175.394 176.094 -0.253 0.000 1.031 94 V CA -0.760 61.447 62.300 -0.155 0.000 0.881 94 V CB 1.215 32.995 31.823 -0.070 0.000 0.982 94 V HN 0.608 nan 8.190 nan 0.000 0.451 95 V N 0.815 120.679 119.914 -0.083 0.000 2.735 95 V HA 0.654 4.774 4.120 0.000 0.000 0.310 95 V C -0.576 175.499 176.094 -0.031 0.000 1.061 95 V CA -0.831 61.431 62.300 -0.064 0.000 0.913 95 V CB 2.025 33.854 31.823 0.011 0.000 1.005 95 V HN 0.767 nan 8.190 nan 0.000 0.428 96 D N 3.079 123.457 120.400 -0.037 0.000 2.352 96 D HA 0.257 4.897 4.640 0.000 0.000 0.245 96 D C 1.048 177.340 176.300 -0.013 0.000 1.224 96 D CA 0.272 54.256 54.000 -0.027 0.000 0.879 96 D CB 1.470 42.252 40.800 -0.031 0.000 1.057 96 D HN 0.629 nan 8.370 nan 0.000 0.491 97 S N 2.233 117.928 115.700 -0.007 0.000 2.603 97 S HA -0.061 4.409 4.470 0.000 0.000 0.229 97 S C 1.570 176.168 174.600 -0.003 0.000 0.972 97 S CA 0.450 58.650 58.200 0.000 0.000 0.935 97 S CB 0.170 63.373 63.200 0.005 0.000 0.769 97 S HN 0.565 nan 8.310 nan 0.000 0.536 98 T N 0.809 115.358 114.554 -0.008 0.000 3.040 98 T HA 0.053 4.403 4.350 0.000 0.000 0.252 98 T C 0.540 175.235 174.700 -0.008 0.000 1.064 98 T CA 0.265 62.360 62.100 -0.009 0.000 1.110 98 T CB -0.030 68.831 68.868 -0.012 0.000 0.921 98 T HN 0.169 nan 8.240 nan 0.000 0.480 99 D N 1.886 122.280 120.400 -0.009 0.000 2.563 99 D HA 0.172 4.812 4.640 0.000 0.000 0.222 99 D C 1.330 177.626 176.300 -0.007 0.000 1.145 99 D CA -0.291 53.703 54.000 -0.009 0.000 1.001 99 D CB 0.144 40.937 40.800 -0.012 0.000 1.049 99 D HN -0.083 nan 8.370 nan 0.000 0.515 100 R N 1.542 122.038 120.500 -0.007 0.000 2.136 100 R HA -0.201 4.139 4.340 0.000 0.000 0.242 100 R C 0.959 177.255 176.300 -0.008 0.000 1.131 100 R CA 1.986 58.083 56.100 -0.007 0.000 0.937 100 R CB -0.513 29.783 30.300 -0.006 0.000 0.863 100 R HN 0.514 nan 8.270 nan 0.000 0.435 101 D N -1.237 119.158 120.400 -0.008 0.000 2.339 101 D HA -0.005 4.636 4.640 0.000 0.000 0.217 101 D C 1.293 177.587 176.300 -0.009 0.000 1.050 101 D CA 0.251 54.245 54.000 -0.009 0.000 0.856 101 D CB -0.086 40.709 40.800 -0.009 0.000 0.922 101 D HN 0.105 nan 8.370 nan 0.000 0.518 102 R N -0.493 120.002 120.500 -0.007 0.000 2.334 102 R HA 0.313 4.654 4.340 0.000 0.000 0.216 102 R C 1.636 177.936 176.300 -0.000 0.000 0.905 102 R CA -0.098 56.000 56.100 -0.004 0.000 1.064 102 R CB -0.010 30.288 30.300 -0.004 0.000 1.046 102 R HN 0.231 nan 8.270 nan 0.000 0.508 103 M N -0.377 119.220 119.600 -0.004 0.000 2.288 103 M HA -0.006 4.474 4.480 0.000 0.000 0.266 103 M C 1.939 178.230 176.300 -0.016 0.000 1.072 103 M CA 1.240 56.538 55.300 -0.002 0.000 1.132 103 M CB 0.028 32.625 32.600 -0.006 0.000 1.386 103 M HN 0.278 nan 8.290 nan 0.000 0.432 104 G N -0.492 108.294 108.800 -0.024 0.000 2.422 104 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 104 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 104 G C 1.300 176.188 174.900 -0.020 0.000 1.146 104 G CA 0.884 45.961 45.100 -0.039 0.000 0.769 104 G HN 0.357 nan 8.290 nan 0.000 0.547 105 V N 1.360 121.275 119.914 0.001 0.000 2.515 105 V HA -0.078 4.043 4.120 0.000 0.000 0.250 105 V C 3.252 179.391 176.094 0.074 0.000 1.058 105 V CA 1.805 64.124 62.300 0.033 0.000 1.064 105 V CB -0.643 31.190 31.823 0.016 0.000 0.675 105 V HN 0.473 nan 8.190 nan 0.000 0.461 106 A N 0.014 122.872 122.820 0.063 0.000 1.898 106 A HA -0.232 4.088 4.320 0.000 0.000 0.216 106 A C 2.350 179.993 177.584 0.099 0.000 1.181 106 A CA 2.018 54.140 52.037 0.141 0.000 0.620 106 A CB -0.446 18.632 19.000 0.130 0.000 0.819 106 A HN 0.519 nan 8.150 nan 0.000 0.442 107 K N -1.014 119.354 120.400 -0.053 0.000 2.032 107 K HA -0.285 4.036 4.320 0.000 0.000 0.209 107 K C 1.990 178.358 176.600 -0.387 0.000 1.048 107 K CA 2.022 58.136 56.287 -0.288 0.000 0.927 107 K CB -0.423 31.862 32.500 -0.358 0.000 0.712 107 K HN 0.644 nan 8.250 nan 0.000 0.441 108 H N 0.689 119.606 119.070 -0.256 0.000 2.289 108 H HA -0.112 4.445 4.556 0.000 0.000 0.296 108 H C 1.909 177.209 175.328 -0.047 0.000 1.091 108 H CA 2.333 58.289 56.048 -0.154 0.000 1.274 108 H CB 0.167 29.889 29.762 -0.067 0.000 1.364 108 H HN 0.292 nan 8.280 nan 0.000 0.490 109 E N 0.174 120.452 120.200 0.129 0.000 2.110 109 E HA -0.146 4.204 4.350 0.000 0.000 0.193 109 E C 2.396 179.009 176.600 0.022 0.000 0.988 109 E CA 0.818 57.308 56.400 0.151 0.000 0.804 109 E CB -0.580 29.267 29.700 0.245 0.000 0.745 109 E HN 0.412 nan 8.360 nan 0.000 0.458 110 L N 0.523 121.653 121.223 -0.154 0.000 1.989 110 L HA -0.204 4.136 4.340 0.000 0.000 0.211 110 L C 2.232 179.007 176.870 -0.159 0.000 1.071 110 L CA 1.755 56.295 54.840 -0.499 0.000 0.749 110 L CB -0.943 40.639 42.059 -0.794 0.000 0.890 110 L HN 0.024 nan 8.230 nan 0.000 0.431 111 Y N 0.263 120.374 120.300 -0.314 0.000 2.207 111 Y HA -0.158 4.392 4.550 0.000 0.000 0.287 111 Y C 2.654 178.395 175.900 -0.266 0.000 1.156 111 Y CA 0.722 58.647 58.100 -0.291 0.000 1.182 111 Y CB -1.576 36.702 38.460 -0.304 0.000 0.979 111 Y HN 0.351 nan 8.280 nan 0.000 0.521 112 A N 0.002 122.765 122.820 -0.096 0.000 1.908 112 A HA -0.179 4.141 4.320 0.000 0.000 0.218 112 A C 2.460 179.990 177.584 -0.090 0.000 1.181 112 A CA 1.581 53.571 52.037 -0.077 0.000 0.627 112 A CB -1.125 17.880 19.000 0.008 0.000 0.818 112 A HN 0.447 nan 8.150 nan 0.000 0.445 113 L N -1.203 119.959 121.223 -0.102 0.000 2.017 113 L HA -0.180 4.160 4.340 0.000 0.000 0.208 113 L C 2.208 178.941 176.870 -0.229 0.000 1.073 113 L CA 0.915 55.644 54.840 -0.185 0.000 0.745 113 L CB -0.349 41.636 42.059 -0.124 0.000 0.894 113 L HN 0.300 nan 8.230 nan 0.000 0.432 114 L N -0.020 121.091 121.223 -0.188 0.000 2.465 114 L HA -0.137 4.203 4.340 0.000 0.000 0.224 114 L C 1.738 178.504 176.870 -0.173 0.000 1.145 114 L CA 1.238 55.968 54.840 -0.184 0.000 0.834 114 L CB -0.890 41.045 42.059 -0.206 0.000 0.944 114 L HN 0.412 nan 8.230 nan 0.000 0.451 115 D N -1.588 118.713 120.400 -0.166 0.000 2.328 115 D HA -0.073 4.567 4.640 0.000 0.000 0.226 115 D C 0.268 176.496 176.300 -0.119 0.000 1.066 115 D CA 0.081 54.000 54.000 -0.134 0.000 0.861 115 D CB -0.144 40.587 40.800 -0.115 0.000 0.912 115 D HN 0.112 nan 8.370 nan 0.000 0.521 116 E N 1.048 121.150 120.200 -0.163 0.000 2.229 116 E HA -0.006 4.344 4.350 0.000 0.000 0.283 116 E C 0.636 177.175 176.600 -0.102 0.000 1.030 116 E CA -0.155 56.147 56.400 -0.165 0.000 0.836 116 E CB 1.689 31.169 29.700 -0.367 0.000 1.068 116 E HN 0.235 nan 8.360 nan 0.000 0.401 117 D N 2.991 123.363 120.400 -0.047 0.000 2.144 117 D HA -0.170 4.471 4.640 0.000 0.000 0.200 117 D C 0.551 176.849 176.300 -0.003 0.000 0.978 117 D CA 0.939 54.926 54.000 -0.021 0.000 0.833 117 D CB 0.546 41.343 40.800 -0.004 0.000 0.961 117 D HN 0.382 nan 8.370 nan 0.000 0.470 118 E N -0.029 120.185 120.200 0.024 0.000 2.267 118 E HA -0.077 4.273 4.350 0.000 0.000 0.197 118 E C 1.728 178.358 176.600 0.050 0.000 0.998 118 E CA 0.559 57.001 56.400 0.070 0.000 0.830 118 E CB 0.030 29.836 29.700 0.176 0.000 0.751 118 E HN 0.392 nan 8.360 nan 0.000 0.491 119 L N 0.275 121.492 121.223 -0.011 0.000 2.693 119 L HA 0.194 4.534 4.340 0.000 0.000 0.235 119 L C 2.068 178.926 176.870 -0.021 0.000 1.127 119 L CA -0.126 54.702 54.840 -0.020 0.000 0.914 119 L CB -0.024 41.977 42.059 -0.098 0.000 1.193 119 L HN 0.105 nan 8.230 nan 0.000 0.502 120 R N 1.609 122.095 120.500 -0.023 0.000 2.139 120 R HA -0.200 4.140 4.340 0.000 0.000 0.243 120 R C 1.316 177.614 176.300 -0.003 0.000 1.145 120 R CA 1.748 57.835 56.100 -0.021 0.000 0.976 120 R CB -0.437 29.852 30.300 -0.020 0.000 0.866 120 R HN 0.376 nan 8.270 nan 0.000 0.449 121 K N 0.533 120.936 120.400 0.005 0.000 2.358 121 K HA 0.244 4.564 4.320 0.000 0.000 0.197 121 K C -0.187 176.425 176.600 0.019 0.000 1.025 121 K CA -0.132 56.161 56.287 0.011 0.000 1.104 121 K CB 0.790 33.293 32.500 0.004 0.000 0.855 121 K HN -0.066 nan 8.250 nan 0.000 0.531 122 S N 2.045 117.761 115.700 0.026 0.000 2.549 122 S HA 0.130 4.601 4.470 0.000 0.000 0.286 122 S C 0.327 174.967 174.600 0.067 0.000 1.314 122 S CA -0.504 57.720 58.200 0.040 0.000 1.062 122 S CB 0.328 63.555 63.200 0.046 0.000 0.865 122 S HN 0.180 nan 8.310 nan 0.000 0.498 123 L N 2.771 124.041 121.223 0.079 0.000 2.461 123 L HA 0.281 4.621 4.340 0.000 0.000 0.272 123 L C -0.070 176.931 176.870 0.218 0.000 1.197 123 L CA -0.372 54.565 54.840 0.162 0.000 0.836 123 L CB 0.020 42.145 42.059 0.111 0.000 1.105 123 L HN 0.460 nan 8.230 nan 0.000 0.477 124 L N 4.121 125.533 121.223 0.314 0.000 2.319 124 L HA 0.523 4.863 4.340 0.000 0.000 0.281 124 L C -0.997 175.971 176.870 0.164 0.000 1.005 124 L CA -0.376 54.590 54.840 0.211 0.000 0.828 124 L CB 1.527 43.666 42.059 0.134 0.000 1.227 124 L HN 0.449 nan 8.230 nan 0.000 0.415 125 L N 6.572 127.821 121.223 0.044 0.000 2.298 125 L HA 0.632 4.972 4.340 0.000 0.000 0.284 125 L C -1.002 175.723 176.870 -0.243 0.000 1.013 125 L CA -0.062 54.628 54.840 -0.250 0.000 0.824 125 L CB 1.108 43.017 42.059 -0.249 0.000 1.221 125 L HN 0.579 nan 8.230 nan 0.000 0.418 126 I N 5.280 125.712 120.570 -0.230 0.000 2.353 126 I HA 0.276 4.446 4.170 0.000 0.000 0.293 126 I C -0.801 175.210 176.117 -0.176 0.000 0.992 126 I CA -0.194 61.045 61.300 -0.101 0.000 1.268 126 I CB 0.877 38.885 38.000 0.014 0.000 1.387 126 I HN 0.444 nan 8.210 nan 0.000 0.478 127 F N 5.027 124.971 119.950 -0.010 0.000 2.334 127 F HA 0.424 4.952 4.527 0.000 0.000 0.367 127 F C 0.697 176.477 175.800 -0.034 0.000 1.115 127 F CA -1.020 56.956 58.000 -0.040 0.000 1.116 127 F CB 1.129 40.096 39.000 -0.055 0.000 1.230 127 F HN 0.436 nan 8.300 nan 0.000 0.484 128 A N 4.093 127.021 122.820 0.180 0.000 2.544 128 A HA 0.292 4.612 4.320 0.000 0.000 0.301 128 A C 0.274 177.895 177.584 0.061 0.000 1.368 128 A CA -0.172 51.920 52.037 0.092 0.000 1.045 128 A CB -0.590 18.451 19.000 0.068 0.000 1.129 128 A HN 0.696 nan 8.150 nan 0.000 0.540 129 N N 1.163 119.880 118.700 0.028 0.000 2.530 129 N HA 0.337 5.077 4.740 0.000 0.000 0.283 129 N C -0.105 175.384 175.510 -0.036 0.000 1.238 129 N CA -0.423 52.612 53.050 -0.025 0.000 0.971 129 N CB 0.439 38.899 38.487 -0.045 0.000 1.195 129 N HN 0.492 nan 8.380 nan 0.000 0.583 130 K N -0.304 120.061 120.400 -0.058 0.000 3.035 130 K HA -0.202 4.118 4.320 0.000 0.000 0.262 130 K C -0.029 176.551 176.600 -0.032 0.000 1.024 130 K CA 0.258 56.518 56.287 -0.046 0.000 0.748 130 K CB -1.091 31.387 32.500 -0.036 0.000 1.247 130 K HN 0.586 nan 8.250 nan 0.000 0.482 131 Q N 0.716 120.496 119.800 -0.033 0.000 2.488 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.211 131 Q C 1.556 177.546 176.000 -0.017 0.000 0.967 131 Q CA 1.520 57.311 55.803 -0.019 0.000 0.926 131 Q CB 0.017 28.747 28.738 -0.013 0.000 0.992 131 Q HN 0.647 nan 8.270 nan 0.000 0.506 132 D N -0.322 120.064 120.400 -0.024 0.000 2.264 132 D HA -0.124 4.516 4.640 0.000 0.000 0.208 132 D C 0.771 177.063 176.300 -0.013 0.000 0.966 132 D CA 0.320 54.309 54.000 -0.018 0.000 0.864 132 D CB 0.045 40.832 40.800 -0.022 0.000 0.933 132 D HN 0.199 nan 8.370 nan 0.000 0.499 133 L N 0.617 121.831 121.223 -0.014 0.000 2.439 133 L HA 0.168 4.508 4.340 0.000 0.000 0.261 133 L C -1.278 175.587 176.870 -0.008 0.000 1.153 133 L CA -1.682 53.151 54.840 -0.012 0.000 0.808 133 L CB 0.993 43.044 42.059 -0.014 0.000 1.126 133 L HN -0.222 nan 8.230 nan 0.000 0.460 134 P HA -0.047 nan 4.420 nan 0.000 0.217 134 P C -0.640 176.659 177.300 -0.003 0.000 1.154 134 P CA 0.452 63.550 63.100 -0.004 0.000 0.841 134 P CB -0.067 31.631 31.700 -0.003 0.000 0.790 135 D N 0.924 121.321 120.400 -0.004 0.000 2.348 135 D HA 0.359 4.999 4.640 0.000 0.000 0.259 135 D C -0.244 176.054 176.300 -0.004 0.000 1.296 135 D CA -0.405 53.593 54.000 -0.004 0.000 0.931 135 D CB -0.368 40.429 40.800 -0.005 0.000 1.067 135 D HN 0.119 nan 8.370 nan 0.000 0.503 136 A N 1.659 124.478 122.820 -0.002 0.000 2.485 136 A HA 0.644 4.964 4.320 0.000 0.000 0.285 136 A C -0.251 177.335 177.584 0.004 0.000 1.045 136 A CA -0.705 51.332 52.037 -0.001 0.000 0.792 136 A CB 1.060 20.059 19.000 -0.002 0.000 1.307 136 A HN 0.712 nan 8.150 nan 0.000 0.406 137 A N 1.855 124.678 122.820 0.005 0.000 2.366 137 A HA 0.664 4.984 4.320 0.000 0.000 0.249 137 A C 1.052 178.644 177.584 0.014 0.000 1.084 137 A CA 0.458 52.500 52.037 0.009 0.000 0.794 137 A CB -0.027 18.978 19.000 0.008 0.000 1.034 137 A HN 2.141 nan 8.150 nan 0.000 0.491 138 S N 0.450 116.160 115.700 0.016 0.000 2.634 138 S HA 0.182 4.652 4.470 0.000 0.000 0.261 138 S C 0.651 175.267 174.600 0.028 0.000 1.271 138 S CA 0.341 58.553 58.200 0.021 0.000 0.985 138 S CB 0.411 63.623 63.200 0.021 0.000 0.968 138 S HN 0.677 nan 8.310 nan 0.000 0.568 139 E N 0.706 120.926 120.200 0.033 0.000 2.118 139 E HA -0.106 4.244 4.350 0.000 0.000 0.195 139 E C 2.127 178.758 176.600 0.052 0.000 0.992 139 E CA 1.392 57.819 56.400 0.044 0.000 0.804 139 E CB -0.428 29.298 29.700 0.043 0.000 0.741 139 E HN 0.769 nan 8.360 nan 0.000 0.458 140 A N 0.603 123.450 122.820 0.045 0.000 2.072 140 A HA -0.113 4.207 4.320 0.000 0.000 0.216 140 A C 1.963 179.569 177.584 0.036 0.000 1.156 140 A CA 0.979 53.045 52.037 0.048 0.000 0.701 140 A CB -0.117 18.907 19.000 0.041 0.000 0.816 140 A HN 0.184 nan 8.150 nan 0.000 0.458 141 E N -0.133 120.084 120.200 0.027 0.000 2.076 141 E HA -0.098 4.252 4.350 0.000 0.000 0.190 141 E C 1.712 178.320 176.600 0.013 0.000 0.979 141 E CA 0.851 57.261 56.400 0.017 0.000 0.807 141 E CB -0.065 29.643 29.700 0.014 0.000 0.761 141 E HN 0.429 nan 8.360 nan 0.000 0.454 142 I N 1.411 121.992 120.570 0.019 0.000 2.179 142 I HA -0.233 3.937 4.170 0.000 0.000 0.242 142 I C 2.512 178.630 176.117 0.002 0.000 1.088 142 I CA 1.476 62.785 61.300 0.015 0.000 1.357 142 I CB -1.580 36.437 38.000 0.028 0.000 1.051 142 I HN 0.183 nan 8.210 nan 0.000 0.409 143 A N 0.237 123.070 122.820 0.021 0.000 1.933 143 A HA -0.243 4.077 4.320 0.000 0.000 0.218 143 A C 2.287 179.859 177.584 -0.019 0.000 1.175 143 A CA 1.936 53.975 52.037 0.003 0.000 0.628 143 A CB -0.559 18.503 19.000 0.103 0.000 0.814 143 A HN 0.402 nan 8.150 nan 0.000 0.444 144 E N -0.243 119.960 120.200 0.005 0.000 2.031 144 E HA -0.235 4.115 4.350 0.000 0.000 0.193 144 E C 2.161 178.747 176.600 -0.023 0.000 0.994 144 E CA 1.900 58.299 56.400 -0.001 0.000 0.800 144 E CB -0.343 29.363 29.700 0.010 0.000 0.752 144 E HN 0.632 nan 8.360 nan 0.000 0.447 145 Q N -0.326 119.458 119.800 -0.027 0.000 2.124 145 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 145 Q C 1.808 177.757 176.000 -0.084 0.000 0.977 145 Q CA 1.391 57.168 55.803 -0.044 0.000 0.850 145 Q CB -0.058 28.663 28.738 -0.028 0.000 0.901 145 Q HN 0.366 nan 8.270 nan 0.000 0.429 146 L N -0.712 120.458 121.223 -0.089 0.000 2.591 146 L HA 0.226 4.566 4.340 0.000 0.000 0.228 146 L C 0.896 177.677 176.870 -0.149 0.000 1.133 146 L CA 0.184 54.936 54.840 -0.146 0.000 0.880 146 L CB -0.408 41.581 42.059 -0.117 0.000 1.033 146 L HN 0.435 nan 8.230 nan 0.000 0.450 147 G N 0.831 109.578 108.800 -0.087 0.000 2.393 147 G HA2 -0.237 3.723 3.960 0.000 0.000 0.299 147 G HA3 -0.237 3.723 3.960 0.000 0.000 0.299 147 G C 0.642 175.516 174.900 -0.044 0.000 0.990 147 G CA 0.495 45.588 45.100 -0.011 0.000 1.118 147 G HN 0.221 nan 8.290 nan 0.000 0.513 148 V N -0.346 119.436 119.914 -0.219 0.000 3.052 148 V HA 0.063 4.183 4.120 0.000 0.000 0.254 148 V C 2.374 178.171 176.094 -0.496 0.000 1.100 148 V CA 1.786 63.734 62.300 -0.587 0.000 1.112 148 V CB 0.636 31.827 31.823 -1.054 0.000 0.738 148 V HN 0.616 nan 8.190 nan 0.000 0.469 149 S N 1.077 116.700 115.700 -0.129 0.000 2.660 149 S HA -0.034 4.437 4.470 0.000 0.000 0.223 149 S C 1.537 176.205 174.600 0.113 0.000 0.963 149 S CA 0.822 59.097 58.200 0.125 0.000 0.932 149 S CB -0.335 62.939 63.200 0.125 0.000 0.775 149 S HN 0.786 nan 8.310 nan 0.000 0.531 150 S N -0.121 115.590 115.700 0.017 0.000 2.937 150 S HA 0.426 4.897 4.470 0.000 0.000 0.252 150 S C -0.100 174.486 174.600 -0.023 0.000 1.022 150 S CA -0.577 57.635 58.200 0.020 0.000 1.079 150 S CB -0.288 62.909 63.200 -0.005 0.000 1.035 150 S HN 0.358 nan 8.310 nan 0.000 0.594 151 I N 2.404 122.942 120.570 -0.053 0.000 2.301 151 I HA 0.385 4.555 4.170 0.000 0.000 0.292 151 I C 0.472 176.704 176.117 0.192 0.000 1.046 151 I CA -0.024 61.229 61.300 -0.078 0.000 1.282 151 I CB 0.900 38.680 38.000 -0.367 0.000 1.409 151 I HN 0.301 nan 8.210 nan 0.000 0.484 152 M N 5.451 125.125 119.600 0.123 0.000 2.540 152 M HA 0.145 4.625 4.480 0.000 0.000 0.404 152 M C 0.304 176.659 176.300 0.092 0.000 1.133 152 M CA -0.026 55.362 55.300 0.148 0.000 0.900 152 M CB 0.186 32.844 32.600 0.098 0.000 1.540 152 M HN 0.552 nan 8.290 nan 0.000 0.539 153 N N 1.174 119.919 118.700 0.075 0.000 2.235 153 N HA 0.185 4.925 4.740 0.000 0.000 0.231 153 N C -0.101 175.444 175.510 0.059 0.000 1.177 153 N CA -0.170 52.906 53.050 0.043 0.000 0.874 153 N CB 0.991 39.479 38.487 0.002 0.000 1.097 153 N HN 0.328 nan 8.380 nan 0.000 0.518 154 R N -0.446 120.128 120.500 0.123 0.000 2.664 154 R HA 0.252 4.593 4.340 0.000 0.000 0.266 154 R C -1.690 174.763 176.300 0.255 0.000 1.046 154 R CA -0.271 55.919 56.100 0.150 0.000 0.885 154 R CB 1.004 31.376 30.300 0.120 0.000 1.254 154 R HN -0.080 nan 8.270 nan 0.000 0.465 155 T N 4.386 119.069 114.554 0.214 0.000 2.728 155 T HA 0.429 4.779 4.350 0.000 0.000 0.296 155 T C -0.732 174.247 174.700 0.464 0.000 0.940 155 T CA -0.249 61.991 62.100 0.234 0.000 1.013 155 T CB 0.026 68.968 68.868 0.123 0.000 0.912 155 T HN 0.416 nan 8.240 nan 0.000 0.484 156 W N 1.581 123.041 121.300 0.266 0.000 3.083 156 W HA 0.749 5.410 4.660 0.000 0.000 0.333 156 W C -1.332 175.106 176.519 -0.135 0.000 1.217 156 W CA -0.983 56.426 57.345 0.106 0.000 1.170 156 W CB 1.259 30.716 29.460 -0.005 0.000 1.437 156 W HN 0.491 nan 8.180 nan 0.000 0.557 157 T N 1.439 115.813 114.554 -0.300 0.000 2.821 157 T HA 0.623 4.973 4.350 0.000 0.000 0.306 157 T C -1.380 173.198 174.700 -0.203 0.000 1.313 157 T CA -0.568 61.245 62.100 -0.478 0.000 1.012 157 T CB 1.895 70.097 68.868 -1.110 0.000 1.298 157 T HN 0.391 nan 8.240 nan 0.000 0.502 158 I N 2.012 122.521 120.570 -0.103 0.000 2.493 158 I HA 0.691 4.861 4.170 0.000 0.000 0.298 158 I C -0.805 175.237 176.117 -0.126 0.000 0.998 158 I CA -0.927 60.334 61.300 -0.065 0.000 1.137 158 I CB 2.096 40.137 38.000 0.068 0.000 1.310 158 I HN 0.228 nan 8.210 nan 0.000 0.445 159 V N 5.686 125.556 119.914 -0.074 0.000 2.623 159 V HA 0.269 4.389 4.120 0.000 0.000 0.304 159 V C -0.169 176.016 176.094 0.152 0.000 1.054 159 V CA -1.020 61.294 62.300 0.023 0.000 0.882 159 V CB 2.108 33.951 31.823 0.033 0.000 1.002 159 V HN 0.616 nan 8.190 nan 0.000 0.424 160 K N 2.977 123.430 120.400 0.089 0.000 2.451 160 K HA 0.412 4.732 4.320 0.000 0.000 0.280 160 K C 0.243 176.871 176.600 0.047 0.000 1.020 160 K CA 0.216 56.544 56.287 0.069 0.000 1.008 160 K CB 0.754 33.277 32.500 0.038 0.000 0.917 160 K HN 0.893 nan 8.250 nan 0.000 0.478 161 S N 0.630 116.325 115.700 -0.010 0.000 2.651 161 S HA 0.618 5.089 4.470 0.000 0.000 0.279 161 S C -1.105 173.402 174.600 -0.154 0.000 1.148 161 S CA -0.857 57.249 58.200 -0.157 0.000 0.837 161 S CB 2.153 65.087 63.200 -0.445 0.000 1.138 161 S HN 0.430 nan 8.310 nan 0.000 0.478 162 S N 0.100 115.677 115.700 -0.204 0.000 2.584 162 S HA 0.424 4.894 4.470 0.000 0.000 0.282 162 S C 0.156 174.655 174.600 -0.169 0.000 1.138 162 S CA -0.421 57.692 58.200 -0.146 0.000 0.987 162 S CB 1.135 64.281 63.200 -0.090 0.000 1.137 162 S HN 0.699 nan 8.310 nan 0.000 0.457 163 S N 3.497 119.103 115.700 -0.157 0.000 2.474 163 S HA 0.021 4.491 4.470 0.000 0.000 0.235 163 S C 1.724 176.279 174.600 -0.074 0.000 0.997 163 S CA 0.654 58.775 58.200 -0.131 0.000 0.949 163 S CB -0.052 63.085 63.200 -0.105 0.000 0.766 163 S HN 0.688 nan 8.310 nan 0.000 0.517 164 K N 0.396 120.761 120.400 -0.058 0.000 2.116 164 K HA 0.001 4.321 4.320 0.000 0.000 0.203 164 K C 2.059 178.643 176.600 -0.026 0.000 1.052 164 K CA 1.333 57.602 56.287 -0.030 0.000 0.952 164 K CB -0.246 32.239 32.500 -0.025 0.000 0.729 164 K HN 0.298 nan 8.250 nan 0.000 0.446 165 T N -0.901 113.628 114.554 -0.041 0.000 2.770 165 T HA -0.003 4.347 4.350 0.000 0.000 0.258 165 T C 1.445 176.113 174.700 -0.053 0.000 1.039 165 T CA 1.386 63.464 62.100 -0.036 0.000 1.143 165 T CB -0.118 68.728 68.868 -0.037 0.000 0.866 165 T HN 0.481 nan 8.240 nan 0.000 0.428 166 G N 1.432 110.174 108.800 -0.096 0.000 2.195 166 G HA2 -0.198 3.762 3.960 0.000 0.000 0.224 166 G HA3 -0.198 3.762 3.960 0.000 0.000 0.224 166 G C -0.086 174.735 174.900 -0.132 0.000 0.990 166 G CA 0.068 45.085 45.100 -0.137 0.000 0.639 166 G HN 0.610 nan 8.290 nan 0.000 0.514 167 D N 0.226 120.570 120.400 -0.093 0.000 2.443 167 D HA 0.460 5.100 4.640 0.000 0.000 0.239 167 D C 1.651 177.882 176.300 -0.115 0.000 1.136 167 D CA 2.109 56.069 54.000 -0.066 0.000 0.879 167 D CB 0.253 41.034 40.800 -0.031 0.000 1.195 167 D HN 1.370 nan 8.370 nan 0.000 0.443 168 G N 2.299 111.054 108.800 -0.074 0.000 2.284 168 G HA2 -0.318 3.642 3.960 0.000 0.000 0.247 168 G HA3 -0.318 3.642 3.960 0.000 0.000 0.247 168 G C 1.289 176.125 174.900 -0.106 0.000 1.012 168 G CA 0.496 45.556 45.100 -0.067 0.000 0.618 168 G HN 0.502 nan 8.290 nan 0.000 0.521 169 L N 0.398 121.477 121.223 -0.240 0.000 2.056 169 L HA -0.020 4.320 4.340 0.000 0.000 0.207 169 L C 2.958 179.760 176.870 -0.113 0.000 1.078 169 L CA 1.658 56.328 54.840 -0.284 0.000 0.749 169 L CB -0.575 41.266 42.059 -0.363 0.000 0.901 169 L HN 0.273 nan 8.230 nan 0.000 0.433 170 V N -0.413 119.360 119.914 -0.235 0.000 2.453 170 V HA -0.225 3.895 4.120 0.000 0.000 0.247 170 V C 2.391 178.046 176.094 -0.732 0.000 1.048 170 V CA 1.674 63.754 62.300 -0.367 0.000 1.049 170 V CB -0.541 31.079 31.823 -0.338 0.000 0.672 170 V HN 0.493 nan 8.190 nan 0.000 0.457 171 E N 1.204 120.839 120.200 -0.942 0.000 2.058 171 E HA -0.217 4.133 4.350 0.000 0.000 0.194 171 E C 2.277 178.629 176.600 -0.413 0.000 0.997 171 E CA 1.754 57.434 56.400 -1.201 0.000 0.801 171 E CB -0.538 28.761 29.700 -0.669 0.000 0.746 171 E HN 0.539 nan 8.360 nan 0.000 0.450 172 G N 0.783 109.540 108.800 -0.073 0.000 2.422 172 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 172 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 172 G C 1.525 176.491 174.900 0.109 0.000 1.146 172 G CA 0.949 46.093 45.100 0.074 0.000 0.769 172 G HN 0.204 nan 8.290 nan 0.000 0.547 173 M N 0.487 120.144 119.600 0.094 0.000 2.419 173 M HA 0.071 4.551 4.480 0.000 0.000 0.264 173 M C 1.885 178.230 176.300 0.075 0.000 1.082 173 M CA 0.927 56.298 55.300 0.118 0.000 1.119 173 M CB -0.597 32.070 32.600 0.113 0.000 1.398 173 M HN 0.225 nan 8.290 nan 0.000 0.453 174 D N -0.424 119.965 120.400 -0.019 0.000 2.103 174 D HA -0.197 4.443 4.640 0.000 0.000 0.199 174 D C 1.793 178.160 176.300 0.112 0.000 0.978 174 D CA 1.179 55.208 54.000 0.048 0.000 0.829 174 D CB -0.115 40.719 40.800 0.057 0.000 0.981 174 D HN 0.327 nan 8.370 nan 0.000 0.464 175 W N 1.006 122.274 121.300 -0.052 0.000 2.290 175 W HA -0.274 4.386 4.660 0.000 0.000 0.323 175 W C 1.999 178.505 176.519 -0.022 0.000 1.260 175 W CA 1.853 59.179 57.345 -0.031 0.000 1.266 175 W CB -0.569 28.851 29.460 -0.067 0.000 1.149 175 W HN 0.065 nan 8.180 nan 0.000 0.482 176 L N -0.935 120.384 121.223 0.161 0.000 2.027 176 L HA -0.249 4.091 4.340 0.000 0.000 0.206 176 L C 2.319 179.120 176.870 -0.116 0.000 1.074 176 L CA 1.417 56.252 54.840 -0.008 0.000 0.745 176 L CB -1.259 40.884 42.059 0.140 0.000 0.898 176 L HN -0.112 nan 8.230 nan 0.000 0.433 177 V N -0.236 119.660 119.914 -0.030 0.000 2.255 177 V HA -0.272 3.849 4.120 0.000 0.000 0.247 177 V C 2.517 178.561 176.094 -0.084 0.000 1.051 177 V CA 1.751 64.034 62.300 -0.027 0.000 1.018 177 V CB -0.445 31.400 31.823 0.036 0.000 0.641 177 V HN 0.450 nan 8.190 nan 0.000 0.445 178 E N -0.221 119.918 120.200 -0.103 0.000 2.150 178 E HA -0.147 4.203 4.350 0.000 0.000 0.193 178 E C 2.386 178.848 176.600 -0.230 0.000 0.985 178 E CA 0.688 57.012 56.400 -0.127 0.000 0.814 178 E CB -0.332 29.316 29.700 -0.086 0.000 0.752 178 E HN 0.451 nan 8.360 nan 0.000 0.466 179 R N 0.476 120.729 120.500 -0.412 0.000 2.092 179 R HA 0.007 4.347 4.340 0.000 0.000 0.231 179 R C 2.582 178.718 176.300 -0.273 0.000 1.119 179 R CA 0.446 56.268 56.100 -0.463 0.000 0.970 179 R CB -0.811 28.972 30.300 -0.862 0.000 0.864 179 R HN 0.246 nan 8.270 nan 0.000 0.440 180 L N 0.340 121.434 121.223 -0.214 0.000 2.017 180 L HA -0.157 4.183 4.340 0.000 0.000 0.208 180 L C 2.675 179.488 176.870 -0.095 0.000 1.073 180 L CA 1.499 56.263 54.840 -0.127 0.000 0.745 180 L CB -0.346 41.658 42.059 -0.092 0.000 0.894 180 L HN 0.127 nan 8.230 nan 0.000 0.432 181 R N -0.179 120.269 120.500 -0.086 0.000 2.073 181 R HA -0.226 4.114 4.340 0.000 0.000 0.234 181 R C 2.213 178.473 176.300 -0.067 0.000 1.134 181 R CA 1.726 57.789 56.100 -0.062 0.000 0.952 181 R CB -0.460 29.812 30.300 -0.046 0.000 0.850 181 R HN 0.412 nan 8.270 nan 0.000 0.433 182 E N 0.931 121.078 120.200 -0.089 0.000 2.058 182 E HA -0.217 4.133 4.350 0.000 0.000 0.194 182 E C -0.193 176.363 176.600 -0.074 0.000 0.997 182 E CA 1.223 57.573 56.400 -0.083 0.000 0.801 182 E CB 0.272 29.907 29.700 -0.108 0.000 0.746 182 E HN 0.244 nan 8.360 nan 0.000 0.450 183 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 183 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 183 Q CA 0.000 55.761 55.803 -0.069 0.000 1.022 183 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 183 Q HN 0.000 nan 8.270 nan 0.000 0.481