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 1oyv_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQTVPYGIPL IKADKVQAQG FKGANVKVAV LDTGIQASHP DLNVVGGASF DATA SEQUENCE VAGEAXYNTD GNGHGTHVAG TVAALDNTTG VLGVAPSVSL YAVKVLNSSG DATA SEQUENCE SGSYSGIVSG IEWATTNGMD VINMSLGGAS GSTAMKQAVD NAYARGVVVV DATA SEQUENCE AAAGNSGNSG STNTIGYPAK YDSVIAVGAV DSNSNRASFS SVGAELEVMA DATA SEQUENCE PGAGVYSTYP TNTYATLNGT SMASPHVAGA AALILSKHPN LSASQVRNRL DATA SEQUENCE SSTATYLGSS FYYGKGLINV EAAAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 Q N 1.237 121.027 119.800 -0.016 0.000 2.288 2 Q HA 0.548 4.878 4.340 -0.016 0.000 0.254 2 Q C -0.631 175.360 176.000 -0.014 0.000 0.932 2 Q CA 0.256 56.043 55.803 -0.026 0.000 0.902 2 Q CB 0.706 29.435 28.738 -0.014 0.000 1.203 2 Q HN 0.320 nan 8.270 nan 0.000 0.415 3 T N 2.645 117.188 114.554 -0.017 0.000 2.902 3 T HA 0.438 4.778 4.350 -0.016 0.000 0.283 3 T C -0.869 173.857 174.700 0.043 0.000 1.009 3 T CA -0.590 61.533 62.100 0.038 0.000 1.051 3 T CB 1.326 70.275 68.868 0.136 0.000 0.999 3 T HN 0.424 nan 8.240 nan 0.000 0.474 4 V N 4.968 124.920 119.914 0.063 0.000 2.326 4 V HA 0.310 4.420 4.120 -0.016 0.000 0.281 4 V C -2.249 173.903 176.094 0.097 0.000 1.015 4 V CA -1.925 60.409 62.300 0.058 0.000 0.823 4 V CB 0.860 32.710 31.823 0.046 0.000 1.009 4 V HN 0.738 nan 8.190 nan 0.000 0.436 5 P HA 0.043 nan 4.420 nan 0.000 0.267 5 P C 0.694 178.037 177.300 0.072 0.000 1.205 5 P CA -0.168 63.005 63.100 0.122 0.000 0.765 5 P CB 0.230 31.964 31.700 0.056 0.000 0.828 6 Y N 2.638 122.999 120.300 0.102 0.000 2.215 6 Y HA -0.288 4.252 4.550 -0.016 0.000 0.282 6 Y C 2.054 177.997 175.900 0.071 0.000 1.207 6 Y CA 1.935 60.076 58.100 0.069 0.000 1.196 6 Y CB -1.744 36.745 38.460 0.049 0.000 0.969 6 Y HN 0.386 nan 8.280 nan 0.000 0.528 7 G N 1.017 109.486 108.800 -0.552 0.000 2.440 7 G HA2 -0.276 3.674 3.960 -0.016 0.000 0.218 7 G HA3 -0.276 3.674 3.960 -0.016 0.000 0.218 7 G C 1.484 176.376 174.900 -0.014 0.000 1.154 7 G CA 1.565 46.443 45.100 -0.370 0.000 0.767 7 G HN 0.450 nan 8.290 nan 0.000 0.552 8 I N 2.043 122.639 120.570 0.043 0.000 2.099 8 I HA -0.081 4.080 4.170 -0.016 0.000 0.239 8 I C 0.004 176.160 176.117 0.066 0.000 1.066 8 I CA 1.375 62.715 61.300 0.066 0.000 1.324 8 I CB -1.013 37.012 38.000 0.043 0.000 1.037 8 I HN 0.132 nan 8.210 nan 0.000 0.401 9 P HA -0.144 nan 4.420 nan 0.000 0.217 9 P C 2.056 179.404 177.300 0.080 0.000 1.150 9 P CA 1.012 64.157 63.100 0.075 0.000 0.832 9 P CB 0.014 31.765 31.700 0.084 0.000 0.787 10 L N 0.291 121.576 121.223 0.103 0.000 2.042 10 L HA -0.142 4.188 4.340 -0.016 0.000 0.210 10 L C 1.913 178.819 176.870 0.060 0.000 1.076 10 L CA 1.793 56.694 54.840 0.101 0.000 0.749 10 L CB -1.133 41.027 42.059 0.168 0.000 0.893 10 L HN -0.033 nan 8.230 nan 0.000 0.432 11 I N -4.224 116.375 120.570 0.048 0.000 3.735 11 I HA 0.069 4.229 4.170 -0.016 0.000 0.310 11 I C 0.658 176.809 176.117 0.056 0.000 1.270 11 I CA 0.072 61.400 61.300 0.047 0.000 1.207 11 I CB -0.456 37.575 38.000 0.053 0.000 1.013 11 I HN 0.189 nan 8.210 nan 0.000 0.452 12 K N 0.389 120.824 120.400 0.058 0.000 3.230 12 K HA -0.227 4.083 4.320 -0.016 0.000 0.285 12 K C 1.205 177.843 176.600 0.063 0.000 1.196 12 K CA 0.484 56.805 56.287 0.057 0.000 0.838 12 K CB -1.825 30.707 32.500 0.053 0.000 1.262 12 K HN 0.647 nan 8.250 nan 0.000 0.492 13 A N 1.289 124.149 122.820 0.066 0.000 2.015 13 A HA -0.194 4.116 4.320 -0.016 0.000 0.219 13 A C 1.869 179.489 177.584 0.061 0.000 1.163 13 A CA 1.829 53.907 52.037 0.068 0.000 0.646 13 A CB -0.195 18.846 19.000 0.069 0.000 0.806 13 A HN 0.565 nan 8.150 nan 0.000 0.448 14 D N 0.385 120.817 120.400 0.053 0.000 2.117 14 D HA -0.177 4.454 4.640 -0.016 0.000 0.198 14 D C 1.543 177.869 176.300 0.044 0.000 0.982 14 D CA 1.281 55.306 54.000 0.043 0.000 0.828 14 D CB -0.479 40.344 40.800 0.039 0.000 0.967 14 D HN 0.295 nan 8.370 nan 0.000 0.464 15 K N 0.571 121.001 120.400 0.050 0.000 2.032 15 K HA -0.062 4.248 4.320 -0.016 0.000 0.209 15 K C 2.411 179.051 176.600 0.067 0.000 1.048 15 K CA 0.810 57.128 56.287 0.051 0.000 0.927 15 K CB -0.705 31.828 32.500 0.054 0.000 0.712 15 K HN 0.166 nan 8.250 nan 0.000 0.441 16 V N 1.884 121.851 119.914 0.088 0.000 2.407 16 V HA -0.231 3.880 4.120 -0.016 0.000 0.248 16 V C 2.417 178.587 176.094 0.126 0.000 1.055 16 V CA 1.602 63.983 62.300 0.136 0.000 1.049 16 V CB -0.459 31.451 31.823 0.144 0.000 0.662 16 V HN 0.371 nan 8.190 nan 0.000 0.455 17 Q N -0.566 119.280 119.800 0.077 0.000 2.167 17 Q HA -0.118 4.213 4.340 -0.016 0.000 0.202 17 Q C 2.329 178.323 176.000 -0.010 0.000 0.970 17 Q CA 1.512 57.338 55.803 0.039 0.000 0.855 17 Q CB -0.280 28.476 28.738 0.030 0.000 0.911 17 Q HN 0.692 nan 8.270 nan 0.000 0.438 18 A N 0.556 123.375 122.820 -0.001 0.000 2.014 18 A HA -0.163 4.147 4.320 -0.016 0.000 0.218 18 A C 1.775 179.323 177.584 -0.059 0.000 1.163 18 A CA 0.846 52.869 52.037 -0.023 0.000 0.652 18 A CB -0.163 18.836 19.000 -0.002 0.000 0.808 18 A HN 0.302 nan 8.150 nan 0.000 0.449 19 Q N -1.622 118.149 119.800 -0.049 0.000 2.436 19 Q HA 0.142 4.472 4.340 -0.016 0.000 0.209 19 Q C 1.226 177.001 176.000 -0.375 0.000 0.965 19 Q CA 0.643 56.384 55.803 -0.103 0.000 0.910 19 Q CB -0.018 28.759 28.738 0.064 0.000 0.980 19 Q HN 0.878 nan 8.270 nan 0.000 0.491 20 G N -0.377 108.208 108.800 -0.358 0.000 2.184 20 G HA2 -0.203 3.747 3.960 -0.016 0.000 0.206 20 G HA3 -0.203 3.747 3.960 -0.016 0.000 0.206 20 G C -0.351 174.206 174.900 -0.571 0.000 0.995 20 G CA -0.580 44.229 45.100 -0.485 0.000 0.651 20 G HN 0.187 nan 8.290 nan 0.000 0.511 21 F N 1.205 121.155 119.950 -0.000 0.000 2.405 21 F HA 0.640 5.157 4.527 -0.016 0.000 0.355 21 F C 1.144 176.949 175.800 0.009 0.000 1.121 21 F CA -0.679 57.322 58.000 0.001 0.000 1.112 21 F CB 1.763 40.764 39.000 0.002 0.000 1.126 21 F HN -0.063 nan 8.300 nan 0.000 0.481 22 K N 1.360 121.853 120.400 0.155 0.000 2.536 22 K HA 0.340 4.650 4.320 -0.016 0.000 0.203 22 K C 0.878 177.528 176.600 0.084 0.000 1.063 22 K CA 0.112 56.454 56.287 0.090 0.000 1.063 22 K CB 1.174 33.698 32.500 0.039 0.000 0.843 22 K HN 0.881 nan 8.250 nan 0.000 0.521 23 G N 1.518 110.384 108.800 0.111 0.000 2.136 23 G HA2 -0.290 3.660 3.960 -0.016 0.000 0.242 23 G HA3 -0.290 3.660 3.960 -0.016 0.000 0.242 23 G C 0.236 175.180 174.900 0.074 0.000 0.989 23 G CA -0.006 45.145 45.100 0.085 0.000 0.682 23 G HN 0.444 nan 8.290 nan 0.000 0.522 24 A N -0.336 122.530 122.820 0.078 0.000 2.483 24 A HA 0.556 4.866 4.320 -0.016 0.000 0.238 24 A C 1.332 178.955 177.584 0.065 0.000 1.070 24 A CA 1.365 53.439 52.037 0.062 0.000 0.770 24 A CB -0.125 18.910 19.000 0.057 0.000 1.008 24 A HN 1.491 nan 8.150 nan 0.000 0.497 25 N N -1.427 117.308 118.700 0.059 0.000 2.815 25 N HA -0.157 4.573 4.740 -0.016 0.000 0.247 25 N C -0.477 175.076 175.510 0.071 0.000 1.030 25 N CA 1.381 54.468 53.050 0.062 0.000 0.881 25 N CB -1.327 37.192 38.487 0.053 0.000 1.134 25 N HN 0.490 nan 8.380 nan 0.000 0.582 26 V N 0.814 120.775 119.914 0.078 0.000 2.398 26 V HA 0.259 4.369 4.120 -0.016 0.000 0.286 26 V C 0.451 176.618 176.094 0.121 0.000 1.026 26 V CA -0.702 61.649 62.300 0.085 0.000 0.868 26 V CB 1.829 33.697 31.823 0.074 0.000 0.982 26 V HN -0.000 nan 8.190 nan 0.000 0.443 27 K N 3.912 124.401 120.400 0.148 0.000 2.227 27 K HA 0.637 4.947 4.320 -0.016 0.000 0.280 27 K C -1.062 175.674 176.600 0.227 0.000 1.041 27 K CA -0.483 55.960 56.287 0.260 0.000 0.905 27 K CB 1.873 34.511 32.500 0.230 0.000 1.068 27 K HN 0.429 nan 8.250 nan 0.000 0.470 28 V N 2.038 122.127 119.914 0.292 0.000 2.487 28 V HA 0.393 4.504 4.120 -0.016 0.000 0.298 28 V C -0.396 175.882 176.094 0.307 0.000 1.028 28 V CA -1.024 61.410 62.300 0.222 0.000 0.860 28 V CB 1.585 33.489 31.823 0.136 0.000 0.991 28 V HN 0.877 nan 8.190 nan 0.000 0.427 29 A N 4.649 127.622 122.820 0.255 0.000 2.249 29 A HA 0.728 5.039 4.320 -0.016 0.000 0.314 29 A C -0.463 177.236 177.584 0.193 0.000 1.290 29 A CA -0.424 51.784 52.037 0.285 0.000 0.893 29 A CB 0.913 20.087 19.000 0.291 0.000 1.165 29 A HN 0.695 nan 8.150 nan 0.000 0.530 30 V N 4.765 124.783 119.914 0.174 0.000 2.304 30 V HA 0.154 4.264 4.120 -0.016 0.000 0.269 30 V C -0.474 175.690 176.094 0.117 0.000 1.036 30 V CA -0.241 62.131 62.300 0.121 0.000 0.840 30 V CB 0.513 32.389 31.823 0.088 0.000 1.036 30 V HN 0.709 nan 8.190 nan 0.000 0.466 31 L N 5.802 127.093 121.223 0.114 0.000 2.295 31 L HA 0.513 4.844 4.340 -0.016 0.000 0.288 31 L C 0.302 177.229 176.870 0.095 0.000 1.079 31 L CA 1.011 55.913 54.840 0.104 0.000 0.830 31 L CB 0.073 42.190 42.059 0.097 0.000 1.200 31 L HN 0.692 nan 8.230 nan 0.000 0.438 32 D N -0.065 120.388 120.400 0.088 0.000 3.650 32 D HA 0.099 4.729 4.640 -0.016 0.000 0.341 32 D C 0.299 176.633 176.300 0.057 0.000 1.479 32 D CA 0.280 54.333 54.000 0.088 0.000 0.963 32 D CB 1.539 42.425 40.800 0.144 0.000 1.449 32 D HN 0.310 nan 8.370 nan 0.000 0.601 33 T N -0.607 113.979 114.554 0.053 0.000 3.317 33 T HA 0.494 4.834 4.350 -0.016 0.000 0.250 33 T C 0.918 175.622 174.700 0.006 0.000 1.106 33 T CA 0.912 63.023 62.100 0.019 0.000 0.986 33 T CB -0.472 68.400 68.868 0.007 0.000 1.010 33 T HN 0.835 nan 8.240 nan 0.000 0.560 34 G N 0.713 109.524 108.800 0.017 0.000 2.710 34 G HA2 0.032 3.982 3.960 -0.016 0.000 0.668 34 G HA3 0.032 3.982 3.960 -0.016 0.000 0.668 34 G C -1.038 173.849 174.900 -0.022 0.000 1.320 34 G CA -0.586 44.509 45.100 -0.009 0.000 0.860 34 G HN 0.619 nan 8.290 nan 0.000 0.538 35 I N -0.239 120.297 120.570 -0.057 0.000 2.686 35 I HA 0.338 4.499 4.170 -0.016 0.000 0.295 35 I C 0.357 176.412 176.117 -0.104 0.000 1.114 35 I CA -0.684 60.574 61.300 -0.070 0.000 1.038 35 I CB 2.260 40.228 38.000 -0.054 0.000 1.238 35 I HN 0.594 nan 8.210 nan 0.000 0.420 36 Q N 4.378 124.122 119.800 -0.093 0.000 2.641 36 Q HA 0.203 4.533 4.340 -0.016 0.000 0.225 36 Q C 0.946 176.907 176.000 -0.065 0.000 1.309 36 Q CA -0.085 55.667 55.803 -0.086 0.000 0.935 36 Q CB 0.922 29.624 28.738 -0.060 0.000 1.557 36 Q HN 0.914 nan 8.270 nan 0.000 0.563 37 A N 2.357 125.111 122.820 -0.110 0.000 2.042 37 A HA -0.214 4.096 4.320 -0.016 0.000 0.222 37 A C 1.890 179.441 177.584 -0.056 0.000 1.167 37 A CA 2.051 54.029 52.037 -0.099 0.000 0.649 37 A CB -0.274 18.628 19.000 -0.163 0.000 0.809 37 A HN 0.736 nan 8.150 nan 0.000 0.457 38 S N -1.163 114.503 115.700 -0.058 0.000 2.650 38 S HA 0.001 4.462 4.470 -0.016 0.000 0.219 38 S C 0.678 175.265 174.600 -0.022 0.000 0.960 38 S CA -0.206 57.967 58.200 -0.045 0.000 0.925 38 S CB -0.552 62.609 63.200 -0.066 0.000 0.775 38 S HN 0.603 nan 8.310 nan 0.000 0.525 39 H N 4.188 123.202 119.070 -0.095 0.000 2.929 39 H HA 0.170 4.716 4.556 -0.016 0.000 0.317 39 H C -1.534 173.755 175.328 -0.066 0.000 1.031 39 H CA -1.374 54.614 56.048 -0.100 0.000 1.466 39 H CB 1.399 31.082 29.762 -0.132 0.000 1.482 39 H HN 0.117 nan 8.280 nan 0.000 0.561 40 P HA -0.124 nan 4.420 nan 0.000 0.225 40 P C 0.584 177.996 177.300 0.186 0.000 1.148 40 P CA 1.044 64.211 63.100 0.112 0.000 0.779 40 P CB 0.500 32.225 31.700 0.041 0.000 0.780 41 D N -1.005 119.615 120.400 0.366 0.000 2.363 41 D HA 0.209 4.839 4.640 -0.016 0.000 0.214 41 D C 0.250 176.535 176.300 -0.026 0.000 1.093 41 D CA 0.099 54.187 54.000 0.146 0.000 0.837 41 D CB -0.072 40.842 40.800 0.191 0.000 0.948 41 D HN 0.118 nan 8.370 nan 0.000 0.507 42 L N 0.155 121.366 121.223 -0.020 0.000 2.388 42 L HA 0.450 4.781 4.340 -0.016 0.000 0.264 42 L C -0.377 176.470 176.870 -0.038 0.000 0.998 42 L CA -0.851 53.943 54.840 -0.078 0.000 0.817 42 L CB 2.370 44.343 42.059 -0.143 0.000 1.338 42 L HN -0.194 nan 8.230 nan 0.000 0.414 43 N N 1.466 120.133 118.700 -0.054 0.000 2.716 43 N HA 0.325 5.055 4.740 -0.016 0.000 0.253 43 N C -1.557 173.909 175.510 -0.074 0.000 1.170 43 N CA -0.344 52.676 53.050 -0.050 0.000 0.807 43 N CB 1.401 39.863 38.487 -0.042 0.000 1.183 43 N HN 0.263 nan 8.380 nan 0.000 0.524 44 V N 3.333 123.206 119.914 -0.067 0.000 2.427 44 V HA 0.067 4.177 4.120 -0.016 0.000 0.268 44 V C 1.456 177.514 176.094 -0.060 0.000 1.046 44 V CA -0.368 61.889 62.300 -0.071 0.000 0.970 44 V CB 0.971 32.771 31.823 -0.038 0.000 1.001 44 V HN 0.548 nan 8.190 nan 0.000 0.476 45 V N 1.877 121.694 119.914 -0.162 0.000 3.542 45 V HA 0.794 4.904 4.120 -0.016 0.000 0.296 45 V C 0.733 176.822 176.094 -0.008 0.000 1.364 45 V CA 0.640 62.870 62.300 -0.117 0.000 1.118 45 V CB -0.498 31.211 31.823 -0.191 0.000 0.972 45 V HN 1.103 nan 8.190 nan 0.000 0.430 46 G N -1.923 106.937 108.800 0.100 0.000 2.341 46 G HA2 0.611 4.561 3.960 -0.016 0.000 0.293 46 G HA3 0.611 4.561 3.960 -0.016 0.000 0.293 46 G C -0.339 174.771 174.900 0.349 0.000 1.298 46 G CA 0.096 45.387 45.100 0.318 0.000 0.868 46 G HN 1.609 nan 8.290 nan 0.000 0.540 47 G N -1.634 107.127 108.800 -0.065 0.000 2.302 47 G HA2 0.715 4.665 3.960 -0.016 0.000 0.264 47 G HA3 0.715 4.665 3.960 -0.016 0.000 0.264 47 G C -0.501 173.673 174.900 -1.210 0.000 1.335 47 G CA 1.259 46.031 45.100 -0.547 0.000 0.982 47 G HN 2.776 nan 8.290 nan 0.000 0.473 48 A N -1.529 120.605 122.820 -1.144 0.000 2.597 48 A HA 0.940 5.250 4.320 -0.016 0.000 0.292 48 A C -0.496 176.646 177.584 -0.737 0.000 1.057 48 A CA 0.792 52.215 52.037 -1.023 0.000 0.674 48 A CB 1.049 19.276 19.000 -1.289 0.000 1.278 48 A HN 2.239 nan 8.150 nan 0.000 0.416 49 S N -0.546 114.756 115.700 -0.664 0.000 2.501 49 S HA 0.781 5.241 4.470 -0.016 0.000 0.301 49 S C -1.009 173.115 174.600 -0.794 0.000 1.096 49 S CA -0.309 57.602 58.200 -0.481 0.000 1.063 49 S CB 0.340 63.424 63.200 -0.193 0.000 1.042 49 S HN 0.752 nan 8.310 nan 0.000 0.494 50 F N 2.942 122.856 119.950 -0.060 0.000 2.764 50 F HA 0.392 4.911 4.527 -0.012 0.000 0.310 50 F C -0.237 175.554 175.800 -0.014 0.000 1.124 50 F CA -0.296 57.684 58.000 -0.034 0.000 1.252 50 F CB 1.046 40.029 39.000 -0.029 0.000 1.010 50 F HN 0.278 nan 8.300 nan 0.000 0.518 51 V N 1.328 121.268 119.914 0.043 0.000 2.350 51 V HA 0.613 4.723 4.120 -0.016 0.000 0.285 51 V C 0.370 176.467 176.094 0.005 0.000 1.014 51 V CA -1.418 60.904 62.300 0.036 0.000 0.831 51 V CB 0.978 32.814 31.823 0.021 0.000 1.000 51 V HN 0.236 nan 8.190 nan 0.000 0.433 52 A N 4.070 126.900 122.820 0.017 0.000 2.573 52 A HA 0.461 4.771 4.320 -0.016 0.000 0.250 52 A C 1.593 179.174 177.584 -0.005 0.000 1.049 52 A CA 1.061 53.102 52.037 0.005 0.000 0.767 52 A CB -0.574 18.434 19.000 0.013 0.000 0.965 52 A HN 2.158 nan 8.150 nan 0.000 0.514 53 G N 1.921 110.713 108.800 -0.013 0.000 2.234 53 G HA2 -0.189 3.761 3.960 -0.016 0.000 0.235 53 G HA3 -0.189 3.761 3.960 -0.016 0.000 0.235 53 G C -0.005 174.881 174.900 -0.023 0.000 0.997 53 G CA 0.432 45.523 45.100 -0.016 0.000 0.623 53 G HN 0.849 nan 8.290 nan 0.000 0.514 54 E N 0.673 120.856 120.200 -0.028 0.000 2.187 54 E HA 0.665 5.005 4.350 -0.016 0.000 0.268 54 E C 0.535 177.109 176.600 -0.042 0.000 0.896 54 E CA -0.172 56.206 56.400 -0.037 0.000 0.766 54 E CB 1.863 31.543 29.700 -0.034 0.000 1.142 54 E HN 0.573 nan 8.360 nan 0.000 0.408 58 N N 2.848 120.934 118.700 -1.024 0.000 2.413 58 N HA 0.187 4.917 4.740 -0.016 0.000 0.207 58 N C -0.030 175.262 175.510 -0.363 0.000 1.206 58 N CA 0.960 53.544 53.050 -0.776 0.000 0.832 58 N CB -0.234 37.672 38.487 -0.969 0.000 1.037 58 N HN 0.640 nan 8.380 nan 0.000 0.467 59 T N -3.764 110.640 114.554 -0.250 0.000 2.916 59 T HA 0.504 4.844 4.350 -0.016 0.000 0.292 59 T C -1.548 173.079 174.700 -0.122 0.000 1.064 59 T CA -0.919 61.084 62.100 -0.162 0.000 1.011 59 T CB 2.387 71.176 68.868 -0.131 0.000 1.152 59 T HN -0.029 nan 8.240 nan 0.000 0.510 60 D N -0.389 119.946 120.400 -0.108 0.000 2.375 60 D HA 0.428 5.058 4.640 -0.016 0.000 0.241 60 D C 0.999 177.236 176.300 -0.104 0.000 1.361 60 D CA -0.345 53.597 54.000 -0.097 0.000 0.995 60 D CB 0.892 41.630 40.800 -0.104 0.000 1.312 60 D HN 0.762 nan 8.370 nan 0.000 0.576 61 G N 2.911 111.663 108.800 -0.079 0.000 2.623 61 G HA2 -0.186 3.765 3.960 -0.016 0.000 0.214 61 G HA3 -0.186 3.765 3.960 -0.016 0.000 0.214 61 G C 1.184 176.042 174.900 -0.070 0.000 1.138 61 G CA 0.069 45.127 45.100 -0.071 0.000 0.794 61 G HN 0.493 nan 8.290 nan 0.000 0.535 62 N N 0.418 119.077 118.700 -0.068 0.000 2.278 62 N HA 0.084 4.814 4.740 -0.016 0.000 0.181 62 N C 1.890 177.339 175.510 -0.102 0.000 1.023 62 N CA 1.794 54.816 53.050 -0.046 0.000 0.862 62 N CB 0.200 38.679 38.487 -0.012 0.000 1.003 62 N HN 0.334 nan 8.380 nan 0.000 0.431 63 G N 0.107 108.801 108.800 -0.178 0.000 2.284 63 G HA2 -0.262 3.688 3.960 -0.016 0.000 0.216 63 G HA3 -0.262 3.688 3.960 -0.016 0.000 0.216 63 G C 0.985 175.816 174.900 -0.116 0.000 1.009 63 G CA 0.506 45.340 45.100 -0.443 0.000 0.625 63 G HN 0.569 nan 8.290 nan 0.000 0.501 64 H N 1.652 120.707 119.070 -0.025 0.000 2.353 64 H HA -0.045 4.502 4.556 -0.015 0.000 0.300 64 H C 2.689 178.049 175.328 0.053 0.000 1.090 64 H CA 2.663 58.743 56.048 0.054 0.000 1.327 64 H CB -0.701 29.081 29.762 0.032 0.000 1.383 64 H HN 0.461 nan 8.280 nan 0.000 0.508 65 G N -0.675 108.265 108.800 0.233 0.000 2.448 65 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.219 65 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.219 65 G C 1.733 176.652 174.900 0.031 0.000 1.127 65 G CA 1.152 46.340 45.100 0.146 0.000 0.766 65 G HN 0.436 nan 8.290 nan 0.000 0.552 66 T N -0.610 113.934 114.554 -0.016 0.000 2.896 66 T HA -0.043 4.297 4.350 -0.016 0.000 0.263 66 T C 1.997 176.666 174.700 -0.051 0.000 1.050 66 T CA 0.957 63.016 62.100 -0.068 0.000 1.140 66 T CB -0.307 68.487 68.868 -0.123 0.000 0.877 66 T HN 0.397 nan 8.240 nan 0.000 0.457 67 H N 0.812 119.834 119.070 -0.080 0.000 2.326 67 H HA -0.008 4.538 4.556 -0.017 0.000 0.301 67 H C 2.247 177.502 175.328 -0.122 0.000 1.081 67 H CA 1.315 57.330 56.048 -0.054 0.000 1.334 67 H CB -0.286 29.498 29.762 0.035 0.000 1.385 67 H HN 0.123 nan 8.280 nan 0.000 0.504 68 V N 1.323 121.229 119.914 -0.014 0.000 2.332 68 V HA -0.280 3.830 4.120 -0.016 0.000 0.248 68 V C 3.017 179.056 176.094 -0.092 0.000 1.055 68 V CA 1.667 63.926 62.300 -0.067 0.000 1.038 68 V CB -1.129 30.663 31.823 -0.052 0.000 0.651 68 V HN 0.579 nan 8.190 nan 0.000 0.450 69 A N 0.267 123.040 122.820 -0.078 0.000 1.898 69 A HA -0.067 4.243 4.320 -0.016 0.000 0.216 69 A C 2.442 179.940 177.584 -0.143 0.000 1.181 69 A CA 1.841 53.826 52.037 -0.085 0.000 0.620 69 A CB -1.268 17.690 19.000 -0.071 0.000 0.819 69 A HN 0.526 nan 8.150 nan 0.000 0.442 70 G N -0.940 107.740 108.800 -0.200 0.000 2.469 70 G HA2 -0.227 3.723 3.960 -0.016 0.000 0.219 70 G HA3 -0.227 3.723 3.960 -0.016 0.000 0.219 70 G C 1.549 176.300 174.900 -0.248 0.000 1.150 70 G CA 1.690 46.641 45.100 -0.248 0.000 0.763 70 G HN 0.424 nan 8.290 nan 0.000 0.561 71 T N 0.273 114.649 114.554 -0.296 0.000 2.881 71 T HA -0.053 4.287 4.350 -0.016 0.000 0.270 71 T C 2.432 176.959 174.700 -0.287 0.000 1.068 71 T CA 1.152 63.043 62.100 -0.347 0.000 1.131 71 T CB -0.039 68.574 68.868 -0.426 0.000 0.871 71 T HN 0.103 nan 8.240 nan 0.000 0.479 72 V N 0.335 120.132 119.914 -0.194 0.000 2.374 72 V HA 0.283 4.393 4.120 -0.016 0.000 0.241 72 V C 1.882 177.921 176.094 -0.092 0.000 1.034 72 V CA 1.318 63.543 62.300 -0.126 0.000 1.037 72 V CB -0.220 31.561 31.823 -0.070 0.000 0.682 72 V HN 0.431 nan 8.190 nan 0.000 0.463 73 A N -0.339 122.427 122.820 -0.091 0.000 2.643 73 A HA 0.726 5.036 4.320 -0.016 0.000 0.295 73 A C 0.668 178.201 177.584 -0.085 0.000 1.065 73 A CA 0.258 52.253 52.037 -0.071 0.000 0.986 73 A CB -0.258 18.711 19.000 -0.052 0.000 1.212 73 A HN 0.450 nan 8.150 nan 0.000 0.516 74 A N 0.719 123.473 122.820 -0.111 0.000 2.545 74 A HA 0.424 4.734 4.320 -0.016 0.000 0.253 74 A C 0.513 178.058 177.584 -0.064 0.000 1.074 74 A CA 0.142 52.113 52.037 -0.110 0.000 0.760 74 A CB -0.385 18.542 19.000 -0.121 0.000 1.005 74 A HN 0.638 nan 8.150 nan 0.000 0.506 75 L N 1.719 122.914 121.223 -0.046 0.000 2.506 75 L HA -0.000 4.330 4.340 -0.016 0.000 0.281 75 L C 0.660 177.523 176.870 -0.013 0.000 1.228 75 L CA 0.033 54.860 54.840 -0.022 0.000 0.850 75 L CB 0.268 42.323 42.059 -0.008 0.000 1.110 75 L HN 0.727 nan 8.230 nan 0.000 0.496 76 D N 2.162 122.557 120.400 -0.009 0.000 2.500 76 D HA 0.183 4.814 4.640 -0.016 0.000 0.219 76 D C -0.384 175.915 176.300 -0.001 0.000 1.137 76 D CA -0.332 53.664 54.000 -0.006 0.000 0.946 76 D CB 0.099 40.894 40.800 -0.007 0.000 1.022 76 D HN 0.573 nan 8.370 nan 0.000 0.518 77 N N -0.079 118.623 118.700 0.004 0.000 3.550 77 N HA 0.285 5.015 4.740 -0.016 0.000 0.357 77 N C 0.348 175.863 175.510 0.007 0.000 1.585 77 N CA -0.401 52.654 53.050 0.008 0.000 0.651 77 N CB -0.224 38.273 38.487 0.018 0.000 2.273 77 N HN -0.031 nan 8.380 nan 0.000 0.631 78 T N -3.736 110.825 114.554 0.012 0.000 3.215 78 T HA 0.320 4.660 4.350 -0.016 0.000 0.271 78 T C 0.134 174.841 174.700 0.011 0.000 1.012 78 T CA -0.002 62.103 62.100 0.008 0.000 0.899 78 T CB -1.242 67.631 68.868 0.008 0.000 1.089 78 T HN 0.771 nan 8.240 nan 0.000 0.552 79 T N -2.464 112.101 114.554 0.019 0.000 2.907 79 T HA 0.684 5.024 4.350 -0.016 0.000 0.290 79 T C 1.127 175.827 174.700 0.001 0.000 1.066 79 T CA 0.215 62.332 62.100 0.029 0.000 1.012 79 T CB 1.298 70.216 68.868 0.083 0.000 1.184 79 T HN 0.740 nan 8.240 nan 0.000 0.522 80 G N 0.835 109.591 108.800 -0.074 0.000 2.684 80 G HA2 -0.221 3.730 3.960 -0.016 0.000 0.342 80 G HA3 -0.221 3.730 3.960 -0.016 0.000 0.342 80 G C 0.546 175.247 174.900 -0.331 0.000 1.316 80 G CA 2.014 46.856 45.100 -0.429 0.000 0.994 80 G HN 1.969 nan 8.290 nan 0.000 0.541 81 V N -2.577 117.218 119.914 -0.199 0.000 3.420 81 V HA 0.913 5.023 4.120 -0.016 0.000 0.295 81 V C 0.067 176.121 176.094 -0.066 0.000 1.201 81 V CA -0.107 62.108 62.300 -0.141 0.000 0.995 81 V CB 1.515 33.212 31.823 -0.209 0.000 1.244 81 V HN 1.665 nan 8.190 nan 0.000 0.466 82 L N 0.617 121.802 121.223 -0.064 0.000 2.436 82 L HA 0.904 5.234 4.340 -0.016 0.000 0.268 82 L C 0.208 177.037 176.870 -0.068 0.000 0.974 82 L CA 0.368 55.179 54.840 -0.048 0.000 0.826 82 L CB 1.297 43.342 42.059 -0.023 0.000 1.291 82 L HN 1.099 nan 8.230 nan 0.000 0.406 83 G N 2.668 111.425 108.800 -0.071 0.000 2.616 83 G HA2 0.403 4.353 3.960 -0.016 0.000 0.268 83 G HA3 0.403 4.353 3.960 -0.016 0.000 0.268 83 G C 0.621 175.486 174.900 -0.060 0.000 1.213 83 G CA -0.122 44.925 45.100 -0.089 0.000 0.926 83 G HN 0.560 nan 8.290 nan 0.000 0.523 84 V N 0.444 120.315 119.914 -0.071 0.000 2.488 84 V HA 0.159 4.269 4.120 -0.016 0.000 0.246 84 V C 1.820 177.916 176.094 0.003 0.000 1.046 84 V CA 2.011 64.296 62.300 -0.025 0.000 1.053 84 V CB -0.157 31.647 31.823 -0.030 0.000 0.679 84 V HN 0.840 nan 8.190 nan 0.000 0.458 85 A N -0.516 122.300 122.820 -0.006 0.000 3.030 85 A HA 0.596 4.906 4.320 -0.016 0.000 0.335 85 A C -1.743 175.843 177.584 0.004 0.000 1.089 85 A CA -0.953 51.094 52.037 0.017 0.000 0.807 85 A CB 0.521 19.539 19.000 0.029 0.000 1.099 85 A HN 0.269 nan 8.150 nan 0.000 0.474 86 P HA -0.145 nan 4.420 nan 0.000 0.218 86 P C 1.247 178.544 177.300 -0.005 0.000 1.146 86 P CA 1.669 64.763 63.100 -0.010 0.000 0.820 86 P CB 0.372 32.067 31.700 -0.008 0.000 0.778 87 S N -1.847 113.858 115.700 0.009 0.000 2.540 87 S HA 0.090 4.550 4.470 -0.016 0.000 0.218 87 S C 0.797 175.406 174.600 0.016 0.000 0.977 87 S CA -0.313 57.894 58.200 0.011 0.000 0.918 87 S CB -0.307 62.906 63.200 0.021 0.000 0.806 87 S HN -0.057 nan 8.310 nan 0.000 0.496 88 V N 2.699 122.625 119.914 0.019 0.000 3.061 88 V HA 0.012 4.122 4.120 -0.016 0.000 0.306 88 V C 0.299 176.397 176.094 0.007 0.000 1.118 88 V CA 0.510 62.827 62.300 0.029 0.000 1.231 88 V CB 1.153 32.996 31.823 0.034 0.000 0.956 88 V HN 0.307 nan 8.190 nan 0.000 0.499 89 S N 5.538 121.254 115.700 0.027 0.000 2.399 89 S HA 0.363 4.824 4.470 -0.016 0.000 0.301 89 S C -0.445 174.081 174.600 -0.125 0.000 1.093 89 S CA -0.373 57.796 58.200 -0.051 0.000 1.077 89 S CB 0.667 63.901 63.200 0.056 0.000 0.980 89 S HN 0.503 nan 8.310 nan 0.000 0.494 90 L N 5.230 126.322 121.223 -0.219 0.000 2.290 90 L HA 0.458 4.788 4.340 -0.016 0.000 0.284 90 L C -1.428 175.236 176.870 -0.345 0.000 1.078 90 L CA -0.039 54.703 54.840 -0.164 0.000 0.815 90 L CB -0.073 41.927 42.059 -0.098 0.000 1.162 90 L HN 0.522 nan 8.230 nan 0.000 0.435 91 Y N 3.841 124.210 120.300 0.115 0.000 2.350 91 Y HA 0.662 5.202 4.550 -0.016 0.000 0.338 91 Y C 0.232 176.196 175.900 0.106 0.000 0.961 91 Y CA -0.812 57.378 58.100 0.150 0.000 1.100 91 Y CB 1.845 40.455 38.460 0.249 0.000 1.179 91 Y HN 0.705 nan 8.280 nan 0.000 0.454 92 A N 3.554 126.519 122.820 0.242 0.000 2.260 92 A HA 0.639 4.950 4.320 -0.016 0.000 0.312 92 A C -1.014 176.612 177.584 0.070 0.000 1.321 92 A CA -0.518 51.621 52.037 0.171 0.000 0.928 92 A CB -0.104 19.011 19.000 0.192 0.000 1.158 92 A HN 0.528 nan 8.150 nan 0.000 0.542 93 V N 4.307 124.229 119.914 0.012 0.000 2.284 93 V HA 0.205 4.315 4.120 -0.016 0.000 0.274 93 V C 0.374 176.486 176.094 0.029 0.000 1.023 93 V CA -0.601 61.646 62.300 -0.089 0.000 0.808 93 V CB 0.958 32.767 31.823 -0.023 0.000 1.035 93 V HN 0.891 nan 8.190 nan 0.000 0.445 94 K N 3.931 124.333 120.400 0.004 0.000 2.338 94 K HA 0.297 4.607 4.320 -0.016 0.000 0.290 94 K C 0.506 177.166 176.600 0.100 0.000 1.069 94 K CA -0.070 56.239 56.287 0.037 0.000 0.941 94 K CB 0.885 33.386 32.500 0.002 0.000 1.023 94 K HN 0.615 nan 8.250 nan 0.000 0.477 95 V N 2.765 122.743 119.914 0.107 0.000 3.252 95 V HA 0.346 4.457 4.120 -0.016 0.000 0.320 95 V C -0.435 175.704 176.094 0.076 0.000 1.459 95 V CA -0.526 61.850 62.300 0.127 0.000 1.095 95 V CB -0.290 31.603 31.823 0.117 0.000 0.997 95 V HN 0.526 nan 8.190 nan 0.000 0.469 96 L N 2.364 123.615 121.223 0.048 0.000 2.464 96 L HA 0.566 4.896 4.340 -0.016 0.000 0.266 96 L C -0.422 176.453 176.870 0.009 0.000 0.965 96 L CA -0.734 54.118 54.840 0.020 0.000 0.833 96 L CB 2.346 44.399 42.059 -0.010 0.000 1.296 96 L HN 0.375 nan 8.230 nan 0.000 0.405 97 N N -0.085 118.618 118.700 0.005 0.000 2.317 97 N HA -0.002 4.728 4.740 -0.016 0.000 0.245 97 N C 0.987 176.489 175.510 -0.014 0.000 1.294 97 N CA -0.012 53.035 53.050 -0.003 0.000 0.924 97 N CB 0.375 38.861 38.487 -0.002 0.000 1.186 97 N HN 0.601 nan 8.380 nan 0.000 0.495 98 S N -1.905 113.784 115.700 -0.018 0.000 2.520 98 S HA -0.148 4.313 4.470 -0.016 0.000 0.249 98 S C 0.945 175.534 174.600 -0.018 0.000 0.983 98 S CA 0.850 59.036 58.200 -0.023 0.000 0.958 98 S CB -0.718 62.466 63.200 -0.026 0.000 0.750 98 S HN 0.523 nan 8.310 nan 0.000 0.527 99 S N 0.226 115.915 115.700 -0.017 0.000 2.540 99 S HA 0.488 4.948 4.470 -0.016 0.000 0.218 99 S C 1.258 175.842 174.600 -0.027 0.000 0.977 99 S CA 0.160 58.350 58.200 -0.016 0.000 0.918 99 S CB 0.177 63.370 63.200 -0.012 0.000 0.806 99 S HN 1.045 nan 8.310 nan 0.000 0.496 100 G N 1.762 110.538 108.800 -0.040 0.000 2.160 100 G HA2 -0.233 3.717 3.960 -0.016 0.000 0.251 100 G HA3 -0.233 3.717 3.960 -0.016 0.000 0.251 100 G C 0.055 174.918 174.900 -0.062 0.000 1.008 100 G CA 0.509 45.563 45.100 -0.077 0.000 0.724 100 G HN 0.555 nan 8.290 nan 0.000 0.514 101 S N -0.905 114.777 115.700 -0.030 0.000 2.532 101 S HA 0.920 5.380 4.470 -0.016 0.000 0.301 101 S C 0.330 174.934 174.600 0.008 0.000 1.083 101 S CA 0.705 58.898 58.200 -0.012 0.000 1.025 101 S CB 1.838 65.033 63.200 -0.009 0.000 1.056 101 S HN 1.753 nan 8.310 nan 0.000 0.494 102 G N 1.120 109.937 108.800 0.028 0.000 2.649 102 G HA2 0.581 4.531 3.960 -0.016 0.000 0.290 102 G HA3 0.581 4.531 3.960 -0.016 0.000 0.290 102 G C -1.227 173.718 174.900 0.075 0.000 1.426 102 G CA -0.436 44.695 45.100 0.052 0.000 0.794 102 G HN 1.085 nan 8.290 nan 0.000 0.483 103 S N -0.728 115.026 115.700 0.089 0.000 2.501 103 S HA 0.449 4.909 4.470 -0.016 0.000 0.301 103 S C 0.623 175.347 174.600 0.207 0.000 1.096 103 S CA -0.635 57.627 58.200 0.103 0.000 1.063 103 S CB 1.482 64.715 63.200 0.055 0.000 1.042 103 S HN 0.462 nan 8.310 nan 0.000 0.494 104 Y N 2.114 122.418 120.300 0.006 0.000 2.139 104 Y HA -0.177 4.364 4.550 -0.014 0.000 0.282 104 Y C 3.040 178.938 175.900 -0.003 0.000 1.179 104 Y CA 1.343 59.449 58.100 0.009 0.000 1.161 104 Y CB -1.234 37.232 38.460 0.011 0.000 0.970 104 Y HN 0.870 nan 8.280 nan 0.000 0.511 105 S N -0.314 115.484 115.700 0.164 0.000 2.365 105 S HA -0.197 4.263 4.470 -0.016 0.000 0.225 105 S C 2.486 177.101 174.600 0.026 0.000 1.039 105 S CA 1.652 59.895 58.200 0.071 0.000 1.033 105 S CB -0.911 62.321 63.200 0.053 0.000 0.887 105 S HN 0.588 nan 8.310 nan 0.000 0.447 106 G N 1.294 110.125 108.800 0.051 0.000 2.418 106 G HA2 -0.125 3.826 3.960 -0.016 0.000 0.217 106 G HA3 -0.125 3.826 3.960 -0.016 0.000 0.217 106 G C 1.452 176.339 174.900 -0.022 0.000 1.158 106 G CA 0.953 46.077 45.100 0.040 0.000 0.771 106 G HN 0.575 nan 8.290 nan 0.000 0.545 107 I N 0.374 120.950 120.570 0.011 0.000 2.179 107 I HA -0.177 3.983 4.170 -0.016 0.000 0.242 107 I C 2.799 178.866 176.117 -0.084 0.000 1.088 107 I CA 0.591 61.879 61.300 -0.022 0.000 1.357 107 I CB -0.318 37.672 38.000 -0.017 0.000 1.051 107 I HN 0.023 nan 8.210 nan 0.000 0.409 108 V N 0.494 120.360 119.914 -0.079 0.000 2.380 108 V HA -0.313 3.797 4.120 -0.016 0.000 0.251 108 V C 2.511 178.497 176.094 -0.180 0.000 1.063 108 V CA 2.282 64.524 62.300 -0.097 0.000 1.055 108 V CB -0.656 31.131 31.823 -0.060 0.000 0.657 108 V HN 0.414 nan 8.190 nan 0.000 0.455 109 S N 0.461 115.973 115.700 -0.312 0.000 2.382 109 S HA -0.118 4.342 4.470 -0.016 0.000 0.228 109 S C 2.071 176.154 174.600 -0.861 0.000 1.027 109 S CA 1.310 59.126 58.200 -0.640 0.000 0.991 109 S CB -0.648 61.993 63.200 -0.932 0.000 0.823 109 S HN 0.697 nan 8.310 nan 0.000 0.469 110 G N 1.660 110.077 108.800 -0.638 0.000 2.402 110 G HA2 -0.096 3.854 3.960 -0.016 0.000 0.216 110 G HA3 -0.096 3.854 3.960 -0.016 0.000 0.216 110 G C 1.342 176.267 174.900 0.042 0.000 1.162 110 G CA 0.517 45.505 45.100 -0.186 0.000 0.777 110 G HN 0.477 nan 8.290 nan 0.000 0.539 111 I N 0.693 121.251 120.570 -0.020 0.000 2.226 111 I HA -0.172 3.988 4.170 -0.016 0.000 0.245 111 I C 2.776 178.910 176.117 0.029 0.000 1.100 111 I CA 1.351 62.666 61.300 0.025 0.000 1.374 111 I CB -0.233 37.762 38.000 -0.008 0.000 1.057 111 I HN 0.268 nan 8.210 nan 0.000 0.413 112 E N -0.230 119.959 120.200 -0.019 0.000 2.072 112 E HA -0.271 4.069 4.350 -0.016 0.000 0.191 112 E C 1.911 178.527 176.600 0.027 0.000 0.985 112 E CA 1.447 57.836 56.400 -0.018 0.000 0.801 112 E CB -0.287 29.383 29.700 -0.049 0.000 0.750 112 E HN 0.563 nan 8.360 nan 0.000 0.452 113 W N 1.926 123.177 121.300 -0.083 0.000 2.335 113 W HA -0.266 4.382 4.660 -0.019 0.000 0.311 113 W C 2.428 178.939 176.519 -0.013 0.000 1.213 113 W CA 2.355 59.711 57.345 0.018 0.000 1.274 113 W CB -0.284 29.297 29.460 0.202 0.000 1.148 113 W HN 0.038 nan 8.180 nan 0.000 0.498 114 A N 0.025 123.022 122.820 0.295 0.000 1.865 114 A HA -0.230 4.080 4.320 -0.016 0.000 0.217 114 A C 1.917 179.408 177.584 -0.155 0.000 1.191 114 A CA 2.874 54.965 52.037 0.090 0.000 0.623 114 A CB -1.504 17.627 19.000 0.218 0.000 0.826 114 A HN 0.352 nan 8.150 nan 0.000 0.444 115 T N -0.274 114.231 114.554 -0.081 0.000 2.580 115 T HA -0.176 4.164 4.350 -0.016 0.000 0.265 115 T C 2.013 176.606 174.700 -0.179 0.000 1.063 115 T CA 2.085 64.125 62.100 -0.100 0.000 1.170 115 T CB -0.975 67.858 68.868 -0.058 0.000 0.863 115 T HN 0.502 nan 8.240 nan 0.000 0.418 116 T N 2.385 116.815 114.554 -0.206 0.000 2.685 116 T HA -0.129 4.211 4.350 -0.016 0.000 0.268 116 T C 1.734 176.224 174.700 -0.350 0.000 1.034 116 T CA 1.159 63.112 62.100 -0.244 0.000 1.149 116 T CB -0.388 68.343 68.868 -0.229 0.000 0.860 116 T HN 0.348 nan 8.240 nan 0.000 0.449 117 N N 0.176 118.528 118.700 -0.581 0.000 2.398 117 N HA 0.130 4.860 4.740 -0.016 0.000 0.188 117 N C 1.311 176.536 175.510 -0.476 0.000 1.122 117 N CA 0.764 53.412 53.050 -0.669 0.000 0.866 117 N CB 0.580 38.294 38.487 -1.288 0.000 0.970 117 N HN 0.576 nan 8.380 nan 0.000 0.462 118 G N 0.624 109.224 108.800 -0.335 0.000 2.141 118 G HA2 -0.229 3.721 3.960 -0.016 0.000 0.231 118 G HA3 -0.229 3.721 3.960 -0.016 0.000 0.231 118 G C 0.184 174.977 174.900 -0.179 0.000 0.984 118 G CA -0.357 44.611 45.100 -0.218 0.000 0.660 118 G HN 0.084 nan 8.290 nan 0.000 0.525 119 M N 1.131 120.608 119.600 -0.205 0.000 2.251 119 M HA 0.154 4.624 4.480 -0.016 0.000 0.343 119 M C 1.117 177.405 176.300 -0.021 0.000 1.245 119 M CA 0.396 55.640 55.300 -0.093 0.000 1.061 119 M CB 0.117 32.702 32.600 -0.025 0.000 1.723 119 M HN 0.147 nan 8.290 nan 0.000 0.449 120 D N 1.461 121.877 120.400 0.026 0.000 2.240 120 D HA 0.097 4.728 4.640 -0.016 0.000 0.206 120 D C 0.145 176.479 176.300 0.058 0.000 0.963 120 D CA 0.918 54.940 54.000 0.037 0.000 0.863 120 D CB 0.701 41.531 40.800 0.049 0.000 0.973 120 D HN 0.302 nan 8.370 nan 0.000 0.501 121 V N 1.247 121.208 119.914 0.077 0.000 2.841 121 V HA 0.406 4.516 4.120 -0.016 0.000 0.310 121 V C -0.503 175.650 176.094 0.099 0.000 1.090 121 V CA -0.750 61.602 62.300 0.085 0.000 0.930 121 V CB 3.128 35.001 31.823 0.083 0.000 1.014 121 V HN -0.109 nan 8.190 nan 0.000 0.425 122 I N 3.160 123.785 120.570 0.091 0.000 2.466 122 I HA 0.441 4.601 4.170 -0.016 0.000 0.289 122 I C -0.723 175.444 176.117 0.083 0.000 1.026 122 I CA -0.451 60.907 61.300 0.098 0.000 1.078 122 I CB 2.054 40.108 38.000 0.090 0.000 1.249 122 I HN 0.682 nan 8.210 nan 0.000 0.429 123 N N 7.010 125.764 118.700 0.089 0.000 2.372 123 N HA 0.584 5.314 4.740 -0.016 0.000 0.285 123 N C -1.283 174.274 175.510 0.079 0.000 1.008 123 N CA -0.437 52.658 53.050 0.075 0.000 0.880 123 N CB 1.348 39.877 38.487 0.070 0.000 1.239 123 N HN 0.497 nan 8.380 nan 0.000 0.484 124 M N 2.416 122.057 119.600 0.068 0.000 1.987 124 M HA 0.224 4.694 4.480 -0.016 0.000 0.298 124 M C -0.613 175.734 176.300 0.077 0.000 0.892 124 M CA -0.427 54.914 55.300 0.068 0.000 0.885 124 M CB 1.427 34.053 32.600 0.044 0.000 1.469 124 M HN 0.428 nan 8.290 nan 0.000 0.389 125 S N 4.437 120.209 115.700 0.121 0.000 3.697 125 S HA 0.443 4.903 4.470 -0.016 0.000 0.207 125 S C -0.460 174.223 174.600 0.138 0.000 1.459 125 S CA -0.472 57.824 58.200 0.160 0.000 1.122 125 S CB -0.980 62.370 63.200 0.250 0.000 1.311 125 S HN 0.559 nan 8.310 nan 0.000 0.487 126 L N -2.625 118.638 121.223 0.066 0.000 2.720 126 L HA 1.073 5.404 4.340 -0.016 0.000 0.261 126 L C -0.373 176.512 176.870 0.025 0.000 1.046 126 L CA -0.776 54.079 54.840 0.025 0.000 0.886 126 L CB 0.851 42.915 42.059 0.009 0.000 1.493 126 L HN 0.159 nan 8.230 nan 0.000 0.407 127 G N -1.783 107.040 108.800 0.038 0.000 2.349 127 G HA2 0.666 4.617 3.960 -0.016 0.000 0.294 127 G HA3 0.666 4.617 3.960 -0.016 0.000 0.294 127 G C -1.516 173.468 174.900 0.140 0.000 1.380 127 G CA -0.078 45.059 45.100 0.063 0.000 0.811 127 G HN 1.160 nan 8.290 nan 0.000 0.519 128 G N -1.853 107.081 108.800 0.224 0.000 2.605 128 G HA2 0.725 4.675 3.960 -0.016 0.000 0.296 128 G HA3 0.725 4.675 3.960 -0.016 0.000 0.296 128 G C 0.558 175.609 174.900 0.251 0.000 1.304 128 G CA 0.473 45.751 45.100 0.297 0.000 0.941 128 G HN 1.631 nan 8.290 nan 0.000 0.475 129 A N -0.279 122.641 122.820 0.166 0.000 2.218 129 A HA 0.364 4.674 4.320 -0.016 0.000 0.209 129 A C 1.885 179.557 177.584 0.147 0.000 1.168 129 A CA 1.715 53.843 52.037 0.153 0.000 0.804 129 A CB -0.009 19.037 19.000 0.076 0.000 0.834 129 A HN 0.485 nan 8.150 nan 0.000 0.482 130 S N -1.443 114.292 115.700 0.057 0.000 2.811 130 S HA 0.492 4.952 4.470 -0.016 0.000 0.237 130 S C 0.914 175.162 174.600 -0.586 0.000 1.038 130 S CA 0.469 58.572 58.200 -0.160 0.000 0.881 130 S CB 0.053 63.182 63.200 -0.118 0.000 0.815 130 S HN 1.723 nan 8.310 nan 0.000 0.582 131 G N 1.805 110.501 108.800 -0.173 0.000 2.777 131 G HA2 0.047 3.998 3.960 -0.016 0.000 0.686 131 G HA3 0.047 3.998 3.960 -0.016 0.000 0.686 131 G C -0.410 174.526 174.900 0.060 0.000 1.177 131 G CA -0.340 44.619 45.100 -0.234 0.000 0.775 131 G HN 1.049 nan 8.290 nan 0.000 0.613 132 S N -0.005 115.857 115.700 0.269 0.000 2.634 132 S HA 0.805 5.265 4.470 -0.016 0.000 0.296 132 S C 1.181 175.852 174.600 0.119 0.000 1.104 132 S CA 0.450 58.765 58.200 0.191 0.000 0.920 132 S CB 1.958 65.324 63.200 0.277 0.000 1.111 132 S HN 1.218 nan 8.310 nan 0.000 0.493 133 T N 1.495 116.081 114.554 0.054 0.000 2.788 133 T HA -0.025 4.315 4.350 -0.016 0.000 0.268 133 T C 2.110 176.791 174.700 -0.032 0.000 1.044 133 T CA 1.688 63.785 62.100 -0.005 0.000 1.139 133 T CB -0.819 68.048 68.868 -0.003 0.000 0.867 133 T HN 0.828 nan 8.240 nan 0.000 0.454 134 A N 1.438 124.262 122.820 0.006 0.000 1.877 134 A HA -0.026 4.285 4.320 -0.016 0.000 0.216 134 A C 2.320 179.883 177.584 -0.035 0.000 1.186 134 A CA 1.757 53.789 52.037 -0.008 0.000 0.620 134 A CB -0.743 18.270 19.000 0.021 0.000 0.822 134 A HN 0.495 nan 8.150 nan 0.000 0.443 135 M N -0.545 119.045 119.600 -0.016 0.000 2.108 135 M HA -0.197 4.274 4.480 -0.016 0.000 0.261 135 M C 2.170 178.396 176.300 -0.124 0.000 1.066 135 M CA 2.374 57.644 55.300 -0.051 0.000 1.107 135 M CB -0.181 32.378 32.600 -0.069 0.000 1.356 135 M HN 0.445 nan 8.290 nan 0.000 0.406 136 K N -0.231 119.991 120.400 -0.297 0.000 2.026 136 K HA -0.221 4.089 4.320 -0.016 0.000 0.208 136 K C 1.920 178.326 176.600 -0.324 0.000 1.048 136 K CA 1.923 57.802 56.287 -0.679 0.000 0.929 136 K CB -0.154 31.801 32.500 -0.908 0.000 0.713 136 K HN 0.527 nan 8.250 nan 0.000 0.439 137 Q N -0.513 119.171 119.800 -0.193 0.000 2.224 137 Q HA -0.103 4.227 4.340 -0.016 0.000 0.203 137 Q C 1.988 177.940 176.000 -0.081 0.000 0.970 137 Q CA 1.148 56.883 55.803 -0.113 0.000 0.865 137 Q CB -0.002 28.690 28.738 -0.077 0.000 0.922 137 Q HN 0.415 nan 8.270 nan 0.000 0.445 138 A N 0.475 123.248 122.820 -0.080 0.000 1.898 138 A HA -0.132 4.178 4.320 -0.016 0.000 0.216 138 A C 2.260 179.824 177.584 -0.033 0.000 1.181 138 A CA 1.615 53.621 52.037 -0.052 0.000 0.620 138 A CB -0.649 18.320 19.000 -0.052 0.000 0.819 138 A HN 0.311 nan 8.150 nan 0.000 0.442 139 V N -2.107 117.782 119.914 -0.042 0.000 2.488 139 V HA -0.104 4.006 4.120 -0.016 0.000 0.246 139 V C 1.704 177.811 176.094 0.021 0.000 1.046 139 V CA 1.887 64.187 62.300 -0.001 0.000 1.053 139 V CB -0.939 30.896 31.823 0.020 0.000 0.679 139 V HN 0.332 nan 8.190 nan 0.000 0.458 140 D N 1.017 121.401 120.400 -0.027 0.000 2.144 140 D HA -0.174 4.456 4.640 -0.016 0.000 0.199 140 D C 2.159 178.494 176.300 0.058 0.000 0.984 140 D CA 1.606 55.620 54.000 0.023 0.000 0.834 140 D CB -0.444 40.334 40.800 -0.037 0.000 0.955 140 D HN 0.546 nan 8.370 nan 0.000 0.465 141 N N 0.570 119.277 118.700 0.012 0.000 2.080 141 N HA -0.123 4.607 4.740 -0.016 0.000 0.189 141 N C 1.814 177.336 175.510 0.020 0.000 1.036 141 N CA 1.305 54.358 53.050 0.004 0.000 0.846 141 N CB 0.052 38.528 38.487 -0.018 0.000 1.015 141 N HN 0.042 nan 8.380 nan 0.000 0.423 142 A N 0.495 123.335 122.820 0.033 0.000 1.903 142 A HA -0.235 4.075 4.320 -0.016 0.000 0.219 142 A C 2.144 179.783 177.584 0.091 0.000 1.191 142 A CA 1.490 53.554 52.037 0.044 0.000 0.638 142 A CB -1.228 17.804 19.000 0.052 0.000 0.823 142 A HN 0.594 nan 8.150 nan 0.000 0.451 143 Y N 0.481 120.770 120.300 -0.017 0.000 2.242 143 Y HA 0.009 4.549 4.550 -0.017 0.000 0.291 143 Y C 2.592 178.482 175.900 -0.016 0.000 1.137 143 Y CA 0.888 58.981 58.100 -0.011 0.000 1.181 143 Y CB -0.624 37.833 38.460 -0.005 0.000 0.989 143 Y HN 0.299 nan 8.280 nan 0.000 0.527 144 A N 0.224 123.017 122.820 -0.045 0.000 2.067 144 A HA -0.100 4.210 4.320 -0.016 0.000 0.219 144 A C 1.924 179.431 177.584 -0.128 0.000 1.158 144 A CA 1.099 53.055 52.037 -0.136 0.000 0.661 144 A CB -0.337 18.633 19.000 -0.050 0.000 0.801 144 A HN 0.314 nan 8.150 nan 0.000 0.452 145 R N -1.001 119.449 120.500 -0.083 0.000 2.320 145 R HA 0.172 4.502 4.340 -0.016 0.000 0.211 145 R C 1.130 177.380 176.300 -0.083 0.000 0.931 145 R CA 0.566 56.621 56.100 -0.075 0.000 1.071 145 R CB -0.761 29.506 30.300 -0.055 0.000 1.025 145 R HN 0.840 nan 8.270 nan 0.000 0.495 146 G N 0.171 108.901 108.800 -0.117 0.000 2.134 146 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.209 146 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.209 146 G C -0.041 174.838 174.900 -0.035 0.000 0.993 146 G CA 0.007 45.044 45.100 -0.105 0.000 0.669 146 G HN 0.130 nan 8.290 nan 0.000 0.519 147 V N 0.974 120.897 119.914 0.014 0.000 2.509 147 V HA 0.519 4.629 4.120 -0.016 0.000 0.284 147 V C 0.953 177.150 176.094 0.170 0.000 1.047 147 V CA -0.724 61.619 62.300 0.071 0.000 0.952 147 V CB 1.877 33.738 31.823 0.063 0.000 0.988 147 V HN 0.235 nan 8.190 nan 0.000 0.469 148 V N 5.951 125.948 119.914 0.139 0.000 2.408 148 V HA 0.203 4.313 4.120 -0.016 0.000 0.267 148 V C 0.067 176.228 176.094 0.111 0.000 1.047 148 V CA -0.251 62.145 62.300 0.159 0.000 0.937 148 V CB 1.248 33.136 31.823 0.108 0.000 0.999 148 V HN 0.617 nan 8.190 nan 0.000 0.472 149 V N 6.586 126.550 119.914 0.084 0.000 2.333 149 V HA 0.405 4.515 4.120 -0.016 0.000 0.274 149 V C -0.000 176.093 176.094 -0.001 0.000 1.028 149 V CA -0.465 61.857 62.300 0.035 0.000 0.851 149 V CB 1.436 33.271 31.823 0.019 0.000 1.000 149 V HN 0.594 nan 8.190 nan 0.000 0.456 150 V N 3.849 123.777 119.914 0.022 0.000 2.513 150 V HA 0.951 5.061 4.120 -0.016 0.000 0.299 150 V C 0.268 176.374 176.094 0.021 0.000 1.035 150 V CA -0.338 61.972 62.300 0.017 0.000 0.889 150 V CB 1.616 33.461 31.823 0.036 0.000 0.988 150 V HN 1.020 nan 8.190 nan 0.000 0.440 151 A N 2.996 125.821 122.820 0.008 0.000 2.572 151 A HA 0.913 5.223 4.320 -0.016 0.000 0.295 151 A C -0.284 177.307 177.584 0.012 0.000 1.072 151 A CA -0.319 51.725 52.037 0.012 0.000 0.691 151 A CB 1.558 20.552 19.000 -0.009 0.000 1.291 151 A HN 1.485 nan 8.150 nan 0.000 0.404 152 A N 0.580 123.419 122.820 0.030 0.000 2.488 152 A HA 0.527 4.837 4.320 -0.016 0.000 0.249 152 A C 1.341 178.926 177.584 0.002 0.000 1.083 152 A CA 0.393 52.453 52.037 0.038 0.000 0.768 152 A CB -0.039 19.001 19.000 0.066 0.000 1.017 152 A HN 2.192 nan 8.150 nan 0.000 0.496 153 A N 2.430 125.246 122.820 -0.006 0.000 2.015 153 A HA 0.434 4.744 4.320 -0.016 0.000 0.219 153 A C 1.460 179.019 177.584 -0.041 0.000 1.163 153 A CA 1.578 53.586 52.037 -0.049 0.000 0.646 153 A CB -0.812 18.152 19.000 -0.059 0.000 0.806 153 A HN 2.815 nan 8.150 nan 0.000 0.448 154 G N -1.429 107.375 108.800 0.007 0.000 2.576 154 G HA2 0.014 3.964 3.960 -0.016 0.000 0.686 154 G HA3 0.014 3.964 3.960 -0.016 0.000 0.686 154 G C -0.836 174.100 174.900 0.060 0.000 1.242 154 G CA -0.299 44.811 45.100 0.015 0.000 0.819 154 G HN 0.263 nan 8.290 nan 0.000 0.655 155 N N 0.559 119.291 118.700 0.053 0.000 2.839 155 N HA 0.276 5.006 4.740 -0.016 0.000 0.314 155 N C 0.937 176.506 175.510 0.099 0.000 1.449 155 N CA 0.206 53.323 53.050 0.111 0.000 1.050 155 N CB 1.188 39.636 38.487 -0.066 0.000 1.364 155 N HN 0.383 nan 8.380 nan 0.000 0.512 156 S N -0.554 115.189 115.700 0.071 0.000 2.556 156 S HA 0.258 4.719 4.470 -0.016 0.000 0.216 156 S C 1.369 176.003 174.600 0.057 0.000 0.970 156 S CA 0.050 58.280 58.200 0.051 0.000 0.912 156 S CB 0.385 63.598 63.200 0.022 0.000 0.790 156 S HN 0.700 nan 8.310 nan 0.000 0.504 157 G N 3.166 112.011 108.800 0.074 0.000 2.601 157 G HA2 -0.273 3.677 3.960 -0.016 0.000 0.261 157 G HA3 -0.273 3.677 3.960 -0.016 0.000 0.261 157 G C -0.392 174.521 174.900 0.022 0.000 1.289 157 G CA 0.039 45.170 45.100 0.052 0.000 0.920 157 G HN 0.572 nan 8.290 nan 0.000 0.571 158 N N -1.177 117.555 118.700 0.053 0.000 2.619 158 N HA 0.705 5.436 4.740 -0.016 0.000 0.294 158 N C -0.825 174.743 175.510 0.097 0.000 1.279 158 N CA 0.007 53.105 53.050 0.081 0.000 0.867 158 N CB 2.037 40.637 38.487 0.189 0.000 1.329 158 N HN 1.307 nan 8.380 nan 0.000 0.557 159 S N -1.217 114.555 115.700 0.121 0.000 2.333 159 S HA 0.474 4.934 4.470 -0.016 0.000 0.208 159 S C 0.325 174.984 174.600 0.098 0.000 0.911 159 S CA 0.276 58.532 58.200 0.093 0.000 1.075 159 S CB -0.943 62.295 63.200 0.065 0.000 1.293 159 S HN 1.254 nan 8.310 nan 0.000 0.396 160 G N 3.638 112.499 108.800 0.102 0.000 2.622 160 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.307 160 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.307 160 G C 0.632 175.556 174.900 0.039 0.000 1.226 160 G CA 0.450 45.589 45.100 0.065 0.000 0.997 160 G HN 1.356 nan 8.290 nan 0.000 0.551 161 S N 1.305 116.988 115.700 -0.028 0.000 2.618 161 S HA 0.416 4.876 4.470 -0.016 0.000 0.242 161 S C 0.528 175.167 174.600 0.066 0.000 0.972 161 S CA 0.704 58.824 58.200 -0.134 0.000 1.004 161 S CB 0.324 63.419 63.200 -0.174 0.000 0.778 161 S HN 0.769 nan 8.310 nan 0.000 0.459 162 T N 3.670 118.308 114.554 0.141 0.000 2.832 162 T HA 0.134 4.474 4.350 -0.016 0.000 0.296 162 T C 0.220 175.013 174.700 0.155 0.000 0.968 162 T CA -0.431 61.746 62.100 0.128 0.000 1.107 162 T CB 0.370 69.285 68.868 0.077 0.000 0.916 162 T HN 0.202 nan 8.240 nan 0.000 0.517 163 N N 2.585 121.343 118.700 0.096 0.000 2.411 163 N HA 0.040 4.770 4.740 -0.016 0.000 0.259 163 N C 0.679 176.168 175.510 -0.036 0.000 1.103 163 N CA -0.087 52.965 53.050 0.005 0.000 0.954 163 N CB 0.917 39.412 38.487 0.013 0.000 1.085 163 N HN 0.744 nan 8.380 nan 0.000 0.485 164 T N 1.088 115.585 114.554 -0.095 0.000 3.182 164 T HA 0.255 4.595 4.350 -0.016 0.000 0.277 164 T C 0.874 175.517 174.700 -0.095 0.000 1.013 164 T CA -0.479 61.583 62.100 -0.065 0.000 0.900 164 T CB -0.030 68.813 68.868 -0.041 0.000 1.098 164 T HN 0.255 nan 8.240 nan 0.000 0.543 165 I N 2.981 123.457 120.570 -0.157 0.000 2.648 165 I HA 0.386 4.547 4.170 -0.016 0.000 0.284 165 I C 1.308 177.297 176.117 -0.212 0.000 1.153 165 I CA -0.196 60.986 61.300 -0.196 0.000 1.426 165 I CB 0.067 37.910 38.000 -0.262 0.000 1.381 165 I HN 0.337 nan 8.210 nan 0.000 0.571 166 G N 5.767 114.464 108.800 -0.171 0.000 2.535 166 G HA2 0.441 4.391 3.960 -0.016 0.000 0.303 166 G HA3 0.441 4.391 3.960 -0.016 0.000 0.303 166 G C -1.318 173.407 174.900 -0.291 0.000 1.237 166 G CA -0.311 44.725 45.100 -0.107 0.000 0.986 166 G HN 0.424 nan 8.290 nan 0.000 0.494 167 Y N -0.456 119.753 120.300 -0.151 0.000 2.420 167 Y HA 0.381 4.933 4.550 0.004 0.000 0.334 167 Y C -1.234 174.557 175.900 -0.181 0.000 1.094 167 Y CA -2.181 55.758 58.100 -0.268 0.000 1.126 167 Y CB 2.523 40.791 38.460 -0.320 0.000 1.217 167 Y HN 0.316 nan 8.280 nan 0.000 0.462 168 P HA 0.012 nan 4.420 nan 0.000 0.245 168 P C 0.707 177.929 177.300 -0.130 0.000 1.212 168 P CA 0.841 63.928 63.100 -0.020 0.000 0.774 168 P CB 0.110 31.874 31.700 0.106 0.000 0.999 169 A N 1.247 123.957 122.820 -0.183 0.000 1.978 169 A HA -0.195 4.115 4.320 -0.016 0.000 0.220 169 A C 2.370 179.787 177.584 -0.278 0.000 1.170 169 A CA 1.683 53.610 52.037 -0.183 0.000 0.636 169 A CB -1.072 17.837 19.000 -0.151 0.000 0.810 169 A HN 0.168 nan 8.150 nan 0.000 0.448 170 K N -1.598 118.484 120.400 -0.529 0.000 2.148 170 K HA -0.096 4.214 4.320 -0.016 0.000 0.204 170 K C -0.365 176.001 176.600 -0.390 0.000 1.050 170 K CA 0.307 56.233 56.287 -0.602 0.000 0.942 170 K CB -0.224 31.605 32.500 -1.118 0.000 0.724 170 K HN 0.431 nan 8.250 nan 0.000 0.446 171 Y N 2.069 122.244 120.300 -0.209 0.000 2.702 171 Y HA -0.076 4.459 4.550 -0.025 0.000 0.336 171 Y C 0.767 176.599 175.900 -0.113 0.000 1.235 171 Y CA -0.116 57.935 58.100 -0.082 0.000 1.492 171 Y CB 0.314 38.765 38.460 -0.016 0.000 1.308 171 Y HN 0.252 nan 8.280 nan 0.000 0.589 172 D N -2.211 118.240 120.400 0.084 0.000 2.323 172 D HA -0.031 4.599 4.640 -0.016 0.000 0.239 172 D C 0.928 177.154 176.300 -0.124 0.000 1.129 172 D CA 0.578 54.562 54.000 -0.026 0.000 0.865 172 D CB -0.350 40.447 40.800 -0.005 0.000 0.913 172 D HN 0.337 nan 8.370 nan 0.000 0.517 173 S N -1.224 114.395 115.700 -0.135 0.000 2.540 173 S HA 0.239 4.699 4.470 -0.016 0.000 0.218 173 S C 0.389 174.692 174.600 -0.494 0.000 0.977 173 S CA -0.541 57.432 58.200 -0.377 0.000 0.918 173 S CB 0.177 63.327 63.200 -0.083 0.000 0.806 173 S HN 0.079 nan 8.310 nan 0.000 0.496 174 V N 2.066 121.832 119.914 -0.246 0.000 2.680 174 V HA 0.487 4.597 4.120 -0.016 0.000 0.309 174 V C -0.426 175.577 176.094 -0.152 0.000 1.052 174 V CA -1.027 61.172 62.300 -0.169 0.000 0.908 174 V CB 1.836 33.625 31.823 -0.055 0.000 1.001 174 V HN 0.376 nan 8.190 nan 0.000 0.431 175 I N 3.658 124.157 120.570 -0.117 0.000 2.322 175 I HA 0.448 4.608 4.170 -0.016 0.000 0.292 175 I C 0.751 176.832 176.117 -0.059 0.000 1.060 175 I CA -0.115 61.137 61.300 -0.080 0.000 1.309 175 I CB 1.143 39.115 38.000 -0.045 0.000 1.415 175 I HN 0.715 nan 8.210 nan 0.000 0.492 176 A N 7.342 130.118 122.820 -0.073 0.000 2.347 176 A HA 0.517 4.827 4.320 -0.016 0.000 0.287 176 A C -0.166 177.391 177.584 -0.045 0.000 1.199 176 A CA -0.318 51.674 52.037 -0.075 0.000 0.851 176 A CB 0.200 19.130 19.000 -0.117 0.000 1.118 176 A HN 0.506 nan 8.150 nan 0.000 0.525 177 V N 3.570 123.473 119.914 -0.019 0.000 2.370 177 V HA 0.581 4.691 4.120 -0.016 0.000 0.283 177 V C 1.060 177.164 176.094 0.016 0.000 1.023 177 V CA -0.089 62.216 62.300 0.008 0.000 0.857 177 V CB 1.033 32.879 31.823 0.038 0.000 0.985 177 V HN 1.054 nan 8.190 nan 0.000 0.443 178 G N 3.031 111.834 108.800 0.006 0.000 2.557 178 G HA2 0.708 4.658 3.960 -0.016 0.000 0.292 178 G HA3 0.708 4.658 3.960 -0.016 0.000 0.292 178 G C -0.444 174.481 174.900 0.041 0.000 1.237 178 G CA -0.141 44.963 45.100 0.007 0.000 0.978 178 G HN 1.102 nan 8.290 nan 0.000 0.498 179 A N -0.960 121.884 122.820 0.040 0.000 2.365 179 A HA 0.777 5.088 4.320 -0.016 0.000 0.318 179 A C -0.159 177.410 177.584 -0.025 0.000 1.091 179 A CA -0.340 51.729 52.037 0.054 0.000 0.763 179 A CB 1.637 20.758 19.000 0.202 0.000 1.248 179 A HN 1.882 nan 8.150 nan 0.000 0.442 180 V N -0.432 119.492 119.914 0.016 0.000 3.126 180 V HA 0.878 4.988 4.120 -0.016 0.000 0.314 180 V C -0.565 175.565 176.094 0.060 0.000 1.138 180 V CA -0.710 61.597 62.300 0.012 0.000 1.034 180 V CB 1.788 33.634 31.823 0.039 0.000 1.075 180 V HN 0.964 nan 8.190 nan 0.000 0.442 181 D N 0.146 120.562 120.400 0.028 0.000 2.549 181 D HA 0.343 4.973 4.640 -0.016 0.000 0.270 181 D C 1.286 177.543 176.300 -0.072 0.000 1.181 181 D CA 0.075 54.090 54.000 0.024 0.000 1.070 181 D CB 0.847 41.616 40.800 -0.052 0.000 1.154 181 D HN 0.803 nan 8.370 nan 0.000 0.602 182 S N -1.075 114.346 115.700 -0.465 0.000 2.500 182 S HA -0.153 4.307 4.470 -0.016 0.000 0.239 182 S C 0.736 175.167 174.600 -0.281 0.000 0.989 182 S CA 0.444 58.175 58.200 -0.782 0.000 0.951 182 S CB -0.613 61.913 63.200 -1.123 0.000 0.759 182 S HN 0.449 nan 8.310 nan 0.000 0.523 183 N N 0.867 119.465 118.700 -0.169 0.000 2.235 183 N HA 0.226 4.956 4.740 -0.016 0.000 0.209 183 N C -0.168 175.309 175.510 -0.055 0.000 1.122 183 N CA 0.494 53.486 53.050 -0.097 0.000 0.845 183 N CB 0.383 38.819 38.487 -0.085 0.000 1.004 183 N HN 0.346 nan 8.380 nan 0.000 0.499 184 S N 0.134 115.815 115.700 -0.032 0.000 3.490 184 S HA -0.148 4.312 4.470 -0.016 0.000 0.301 184 S C -0.170 174.423 174.600 -0.010 0.000 1.233 184 S CA 0.303 58.498 58.200 -0.008 0.000 0.914 184 S CB -1.362 61.827 63.200 -0.018 0.000 1.047 184 S HN 0.433 nan 8.310 nan 0.000 0.602 185 N N 1.598 120.291 118.700 -0.013 0.000 2.430 185 N HA 0.234 4.964 4.740 -0.016 0.000 0.292 185 N C 0.214 175.732 175.510 0.014 0.000 1.051 185 N CA -0.534 52.520 53.050 0.007 0.000 0.917 185 N CB 0.931 39.405 38.487 -0.020 0.000 1.164 185 N HN 0.390 nan 8.380 nan 0.000 0.484 186 R N 1.277 121.828 120.500 0.085 0.000 2.537 186 R HA 0.093 4.423 4.340 -0.016 0.000 0.281 186 R C -0.160 176.042 176.300 -0.164 0.000 0.988 186 R CA -0.188 55.900 56.100 -0.020 0.000 1.077 186 R CB 0.260 30.517 30.300 -0.072 0.000 0.932 186 R HN 0.605 nan 8.270 nan 0.000 0.409 187 A N 3.506 126.134 122.820 -0.321 0.000 2.425 187 A HA 0.111 4.421 4.320 -0.016 0.000 0.249 187 A C 1.087 178.337 177.584 -0.557 0.000 1.084 187 A CA -0.161 51.520 52.037 -0.592 0.000 0.781 187 A CB 0.829 19.056 19.000 -1.288 0.000 1.019 187 A HN 0.949 nan 8.150 nan 0.000 0.490 188 S N 0.637 116.099 115.700 -0.398 0.000 2.442 188 S HA -0.137 4.323 4.470 -0.016 0.000 0.236 188 S C 1.206 175.728 174.600 -0.130 0.000 1.007 188 S CA 1.986 60.069 58.200 -0.196 0.000 0.965 188 S CB -0.533 62.622 63.200 -0.075 0.000 0.773 188 S HN 0.883 nan 8.310 nan 0.000 0.504 189 F N 1.140 121.092 119.950 0.003 0.000 2.743 189 F HA 0.429 4.946 4.527 -0.016 0.000 0.297 189 F C 0.921 176.713 175.800 -0.014 0.000 1.131 189 F CA -0.819 57.181 58.000 0.001 0.000 1.426 189 F CB -1.040 37.966 39.000 0.010 0.000 1.116 189 F HN -0.106 nan 8.300 nan 0.000 0.583 190 S N 1.567 117.244 115.700 -0.038 0.000 2.546 190 S HA 0.104 4.564 4.470 -0.016 0.000 0.290 190 S C 0.563 175.156 174.600 -0.011 0.000 1.262 190 S CA -0.290 57.929 58.200 0.031 0.000 1.083 190 S CB -0.192 62.926 63.200 -0.137 0.000 0.859 190 S HN 0.400 nan 8.310 nan 0.000 0.495 191 S N 2.837 118.537 115.700 -0.000 0.000 2.584 191 S HA 0.399 4.859 4.470 -0.016 0.000 0.270 191 S C 0.195 174.669 174.600 -0.210 0.000 1.346 191 S CA -0.334 57.817 58.200 -0.082 0.000 1.018 191 S CB 0.860 64.016 63.200 -0.074 0.000 0.899 191 S HN 0.825 nan 8.310 nan 0.000 0.542 192 V N -1.308 118.408 119.914 -0.330 0.000 3.155 192 V HA 1.101 5.211 4.120 -0.016 0.000 0.313 192 V C 0.071 175.688 176.094 -0.795 0.000 1.162 192 V CA -0.188 61.708 62.300 -0.673 0.000 1.048 192 V CB 1.157 32.394 31.823 -0.976 0.000 1.092 192 V HN 1.316 nan 8.190 nan 0.000 0.447 193 G N -0.894 107.154 108.800 -1.252 0.000 2.317 193 G HA2 0.534 4.484 3.960 -0.016 0.000 0.445 193 G HA3 0.534 4.484 3.960 -0.016 0.000 0.445 193 G C 0.349 175.018 174.900 -0.386 0.000 1.486 193 G CA -0.149 44.520 45.100 -0.717 0.000 0.991 193 G HN 1.937 nan 8.290 nan 0.000 0.660 194 A N -0.076 122.694 122.820 -0.084 0.000 1.971 194 A HA -0.090 4.220 4.320 -0.016 0.000 0.222 194 A C 1.962 179.507 177.584 -0.065 0.000 1.182 194 A CA 2.768 54.798 52.037 -0.012 0.000 0.649 194 A CB -0.386 18.638 19.000 0.040 0.000 0.818 194 A HN 0.892 nan 8.150 nan 0.000 0.458 195 E N -0.937 119.195 120.200 -0.113 0.000 2.427 195 E HA 0.109 4.450 4.350 -0.016 0.000 0.196 195 E C 0.417 176.942 176.600 -0.126 0.000 1.028 195 E CA -0.214 56.116 56.400 -0.118 0.000 0.864 195 E CB -0.342 29.262 29.700 -0.160 0.000 0.813 195 E HN 0.513 nan 8.360 nan 0.000 0.514 196 L N 1.249 122.379 121.223 -0.156 0.000 2.559 196 L HA -0.061 4.269 4.340 -0.016 0.000 0.274 196 L C 1.089 177.914 176.870 -0.075 0.000 1.205 196 L CA 0.919 55.676 54.840 -0.139 0.000 0.907 196 L CB 0.629 42.572 42.059 -0.193 0.000 1.153 196 L HN 0.008 nan 8.230 nan 0.000 0.490 197 E N 3.265 123.434 120.200 -0.053 0.000 2.228 197 E HA 0.203 4.543 4.350 -0.016 0.000 0.197 197 E C -0.553 176.050 176.600 0.006 0.000 0.909 197 E CA 0.621 57.008 56.400 -0.021 0.000 0.911 197 E CB 0.698 30.380 29.700 -0.030 0.000 0.887 197 E HN 0.541 nan 8.360 nan 0.000 0.481 198 V N -0.934 118.984 119.914 0.005 0.000 3.147 198 V HA 0.533 4.643 4.120 -0.016 0.000 0.306 198 V C -0.617 175.492 176.094 0.026 0.000 1.209 198 V CA -1.213 61.102 62.300 0.025 0.000 1.023 198 V CB 1.829 33.669 31.823 0.028 0.000 1.059 198 V HN -0.020 nan 8.190 nan 0.000 0.435 199 M N 1.974 121.597 119.600 0.039 0.000 2.573 199 M HA 0.966 5.436 4.480 -0.016 0.000 0.309 199 M C 0.007 176.322 176.300 0.026 0.000 1.202 199 M CA -0.294 55.029 55.300 0.038 0.000 0.975 199 M CB 1.682 34.320 32.600 0.064 0.000 1.600 199 M HN 1.336 nan 8.290 nan 0.000 0.479 200 A N 1.762 124.589 122.820 0.012 0.000 2.610 200 A HA 0.830 5.140 4.320 -0.016 0.000 0.291 200 A C -2.837 174.688 177.584 -0.097 0.000 1.086 200 A CA -1.165 50.842 52.037 -0.049 0.000 0.677 200 A CB 1.285 20.278 19.000 -0.012 0.000 1.278 200 A HN 0.551 nan 8.150 nan 0.000 0.414 201 P HA 0.220 nan 4.420 nan 0.000 0.263 201 P C 0.494 177.753 177.300 -0.068 0.000 1.195 201 P CA 0.944 63.925 63.100 -0.198 0.000 0.762 201 P CB 0.911 32.305 31.700 -0.509 0.000 0.799 202 G N 1.734 110.616 108.800 0.137 0.000 3.430 202 G HA2 0.376 4.327 3.960 -0.016 0.000 0.222 202 G HA3 0.376 4.327 3.960 -0.016 0.000 0.222 202 G C 0.061 175.178 174.900 0.362 0.000 1.102 202 G CA 0.161 45.413 45.100 0.253 0.000 0.927 202 G HN 0.722 nan 8.290 nan 0.000 0.597 203 A N 0.338 123.356 122.820 0.331 0.000 2.276 203 A HA 0.640 4.950 4.320 -0.016 0.000 0.316 203 A C 1.207 178.992 177.584 0.335 0.000 1.229 203 A CA 0.283 52.517 52.037 0.328 0.000 0.851 203 A CB 0.316 19.434 19.000 0.198 0.000 1.165 203 A HN 1.675 nan 8.150 nan 0.000 0.513 204 G N 1.505 110.471 108.800 0.278 0.000 2.350 204 G HA2 -0.092 3.858 3.960 -0.016 0.000 0.298 204 G HA3 -0.092 3.858 3.960 -0.016 0.000 0.298 204 G C -0.023 175.100 174.900 0.371 0.000 1.037 204 G CA 0.294 45.558 45.100 0.274 0.000 1.074 204 G HN 1.284 nan 8.290 nan 0.000 0.511 205 V N 1.195 121.306 119.914 0.327 0.000 2.406 205 V HA 0.436 4.546 4.120 -0.016 0.000 0.272 205 V C 0.343 176.668 176.094 0.384 0.000 1.043 205 V CA -0.927 61.549 62.300 0.293 0.000 0.915 205 V CB 1.120 33.112 31.823 0.281 0.000 0.988 205 V HN 0.399 nan 8.190 nan 0.000 0.466 206 Y N 5.412 125.794 120.300 0.136 0.000 2.334 206 Y HA 0.689 5.229 4.550 -0.016 0.000 0.328 206 Y C 0.403 176.286 175.900 -0.028 0.000 1.130 206 Y CA 0.106 58.281 58.100 0.124 0.000 1.163 206 Y CB 1.482 40.002 38.460 0.101 0.000 1.207 206 Y HN 0.865 nan 8.280 nan 0.000 0.471 207 S N 1.484 116.918 115.700 -0.443 0.000 2.654 207 S HA 0.284 4.744 4.470 -0.016 0.000 0.267 207 S C -0.805 173.655 174.600 -0.233 0.000 1.151 207 S CA -0.677 57.222 58.200 -0.502 0.000 0.873 207 S CB -0.164 62.666 63.200 -0.616 0.000 1.181 207 S HN 0.991 nan 8.310 nan 0.000 0.489 208 T N -0.157 114.262 114.554 -0.224 0.000 2.937 208 T HA 0.428 4.768 4.350 -0.016 0.000 0.316 208 T C -0.771 173.905 174.700 -0.041 0.000 1.079 208 T CA 0.192 62.105 62.100 -0.312 0.000 1.131 208 T CB -0.164 68.321 68.868 -0.640 0.000 1.000 208 T HN 1.017 nan 8.240 nan 0.000 0.549 209 Y N 3.226 123.442 120.300 -0.139 0.000 2.441 209 Y HA 0.398 4.938 4.550 -0.017 0.000 0.334 209 Y C -2.575 173.327 175.900 0.003 0.000 1.061 209 Y CA -2.446 55.651 58.100 -0.005 0.000 1.032 209 Y CB 2.139 40.629 38.460 0.050 0.000 1.266 209 Y HN 0.585 nan 8.280 nan 0.000 0.441 210 P HA -0.075 nan 4.420 nan 0.000 0.263 210 P C -0.481 176.742 177.300 -0.130 0.000 1.162 210 P CA 1.362 64.322 63.100 -0.233 0.000 0.758 210 P CB 0.463 31.947 31.700 -0.359 0.000 0.773 211 T N 2.040 116.519 114.554 -0.124 0.000 4.214 211 T HA -0.109 4.231 4.350 -0.016 0.000 0.355 211 T C 0.439 175.024 174.700 -0.191 0.000 0.756 211 T CA 0.199 62.227 62.100 -0.119 0.000 2.003 211 T CB -2.444 66.389 68.868 -0.058 0.000 1.846 211 T HN 0.722 nan 8.240 nan 0.000 0.919 212 N N -0.570 117.903 118.700 -0.378 0.000 2.677 212 N HA -0.198 4.532 4.740 -0.016 0.000 0.249 212 N C 0.388 175.534 175.510 -0.607 0.000 1.073 212 N CA 1.932 54.519 53.050 -0.772 0.000 0.737 212 N CB -0.831 37.378 38.487 -0.464 0.000 0.999 212 N HN 0.856 nan 8.380 nan 0.000 0.543 213 T N -1.931 112.386 114.554 -0.395 0.000 2.688 213 T HA 0.722 5.062 4.350 -0.016 0.000 0.249 213 T C -1.162 173.154 174.700 -0.639 0.000 0.944 213 T CA -0.303 61.632 62.100 -0.276 0.000 1.058 213 T CB 0.830 69.718 68.868 0.033 0.000 1.673 213 T HN 0.088 nan 8.240 nan 0.000 0.565 214 Y N -1.053 119.376 120.300 0.215 0.000 2.638 214 Y HA 0.740 5.280 4.550 -0.016 0.000 0.335 214 Y C -0.111 175.900 175.900 0.185 0.000 1.155 214 Y CA -0.853 57.332 58.100 0.141 0.000 1.046 214 Y CB 1.894 40.312 38.460 -0.070 0.000 1.303 214 Y HN 0.928 nan 8.280 nan 0.000 0.460 215 A N -0.167 122.844 122.820 0.318 0.000 2.601 215 A HA 0.760 5.070 4.320 -0.016 0.000 0.291 215 A C -1.589 176.226 177.584 0.386 0.000 1.075 215 A CA -0.849 51.313 52.037 0.209 0.000 0.671 215 A CB 1.198 20.001 19.000 -0.328 0.000 1.277 215 A HN 0.529 nan 8.150 nan 0.000 0.417 216 T N 1.873 116.571 114.554 0.240 0.000 2.770 216 T HA 0.604 4.945 4.350 -0.016 0.000 0.297 216 T C -0.388 174.348 174.700 0.061 0.000 0.997 216 T CA -0.014 62.243 62.100 0.261 0.000 0.949 216 T CB -0.133 68.845 68.868 0.184 0.000 0.941 216 T HN 0.449 nan 8.240 nan 0.000 0.457 217 L N 3.363 124.589 121.223 0.006 0.000 2.303 217 L HA 0.663 4.993 4.340 -0.016 0.000 0.266 217 L C 0.146 177.017 176.870 0.003 0.000 1.011 217 L CA -1.240 53.507 54.840 -0.155 0.000 0.818 217 L CB 1.643 43.376 42.059 -0.544 0.000 1.326 217 L HN 0.474 nan 8.230 nan 0.000 0.435 218 N N 0.201 118.882 118.700 -0.031 0.000 2.328 218 N HA 0.758 5.488 4.740 -0.016 0.000 0.299 218 N C -0.546 174.863 175.510 -0.169 0.000 1.179 218 N CA -0.278 52.778 53.050 0.009 0.000 0.793 218 N CB 2.554 41.059 38.487 0.031 0.000 1.366 218 N HN 0.812 nan 8.380 nan 0.000 0.493 219 G N -0.759 107.900 108.800 -0.235 0.000 2.402 219 G HA2 -0.160 3.790 3.960 -0.016 0.000 0.666 219 G HA3 -0.160 3.790 3.960 -0.016 0.000 0.666 219 G C 0.558 175.496 174.900 0.064 0.000 1.402 219 G CA -0.091 44.769 45.100 -0.399 0.000 0.920 219 G HN 0.518 nan 8.290 nan 0.000 0.651 220 T N -1.456 113.184 114.554 0.143 0.000 2.977 220 T HA -0.052 4.288 4.350 -0.016 0.000 0.271 220 T C 2.394 177.173 174.700 0.132 0.000 1.105 220 T CA 2.323 64.538 62.100 0.193 0.000 1.116 220 T CB -0.029 68.933 68.868 0.156 0.000 0.878 220 T HN 1.145 nan 8.240 nan 0.000 0.509 221 S N 0.438 116.201 115.700 0.105 0.000 2.419 221 S HA -0.036 4.424 4.470 -0.016 0.000 0.235 221 S C 1.748 176.406 174.600 0.097 0.000 1.019 221 S CA 1.129 59.410 58.200 0.135 0.000 0.982 221 S CB -0.434 62.909 63.200 0.239 0.000 0.789 221 S HN 0.448 nan 8.310 nan 0.000 0.490 222 M N 0.332 120.004 119.600 0.120 0.000 2.435 222 M HA 0.354 4.824 4.480 -0.016 0.000 0.265 222 M C 2.038 178.493 176.300 0.259 0.000 1.104 222 M CA 0.814 56.217 55.300 0.171 0.000 1.140 222 M CB -0.588 32.146 32.600 0.223 0.000 1.372 222 M HN 0.299 nan 8.290 nan 0.000 0.456 223 A N -1.073 121.883 122.820 0.227 0.000 1.897 223 A HA -0.105 4.205 4.320 -0.016 0.000 0.215 223 A C 2.340 180.052 177.584 0.214 0.000 1.181 223 A CA 1.864 54.037 52.037 0.227 0.000 0.620 223 A CB -1.074 18.011 19.000 0.141 0.000 0.821 223 A HN 0.422 nan 8.150 nan 0.000 0.443 224 S N 0.267 116.053 115.700 0.143 0.000 2.365 224 S HA -0.112 4.348 4.470 -0.016 0.000 0.225 224 S C -0.123 174.531 174.600 0.090 0.000 1.039 224 S CA 1.802 60.063 58.200 0.101 0.000 1.033 224 S CB -0.865 62.384 63.200 0.081 0.000 0.887 224 S HN 0.497 nan 8.310 nan 0.000 0.447 225 P HA -0.051 nan 4.420 nan 0.000 0.228 225 P C 0.355 177.617 177.300 -0.063 0.000 1.151 225 P CA 1.185 64.276 63.100 -0.015 0.000 0.770 225 P CB -0.283 31.375 31.700 -0.071 0.000 0.786 226 H N -0.739 118.334 119.070 0.005 0.000 2.372 226 H HA -0.029 4.517 4.556 -0.017 0.000 0.301 226 H C 2.059 177.395 175.328 0.013 0.000 1.065 226 H CA 1.099 57.146 56.048 -0.002 0.000 1.364 226 H CB -0.694 29.064 29.762 -0.008 0.000 1.406 226 H HN -0.136 nan 8.280 nan 0.000 0.521 227 V N 0.665 120.666 119.914 0.145 0.000 2.270 227 V HA -0.244 3.866 4.120 -0.016 0.000 0.245 227 V C 2.592 178.726 176.094 0.066 0.000 1.043 227 V CA 1.667 64.021 62.300 0.090 0.000 1.014 227 V CB -1.029 30.837 31.823 0.072 0.000 0.645 227 V HN 0.561 nan 8.190 nan 0.000 0.447 228 A N 0.679 123.533 122.820 0.057 0.000 1.908 228 A HA -0.145 4.166 4.320 -0.016 0.000 0.218 228 A C 2.390 180.001 177.584 0.044 0.000 1.181 228 A CA 2.129 54.196 52.037 0.050 0.000 0.627 228 A CB -1.239 17.790 19.000 0.048 0.000 0.818 228 A HN 0.553 nan 8.150 nan 0.000 0.445 229 G N -0.910 107.907 108.800 0.028 0.000 2.422 229 G HA2 0.084 4.034 3.960 -0.016 0.000 0.218 229 G HA3 0.084 4.034 3.960 -0.016 0.000 0.218 229 G C 1.678 176.604 174.900 0.042 0.000 1.140 229 G CA 1.249 46.362 45.100 0.020 0.000 0.775 229 G HN 0.781 nan 8.290 nan 0.000 0.545 230 A N 1.230 124.084 122.820 0.056 0.000 1.898 230 A HA 0.324 4.634 4.320 -0.016 0.000 0.216 230 A C 2.806 180.423 177.584 0.056 0.000 1.181 230 A CA 2.037 54.111 52.037 0.062 0.000 0.620 230 A CB -0.745 18.296 19.000 0.069 0.000 0.819 230 A HN 0.702 nan 8.150 nan 0.000 0.442 231 A N 0.059 122.911 122.820 0.054 0.000 1.908 231 A HA 0.097 4.407 4.320 -0.016 0.000 0.218 231 A C 2.508 180.123 177.584 0.053 0.000 1.181 231 A CA 2.250 54.318 52.037 0.051 0.000 0.627 231 A CB -1.058 17.975 19.000 0.055 0.000 0.818 231 A HN 1.089 nan 8.150 nan 0.000 0.445 232 A N -0.401 122.453 122.820 0.056 0.000 1.933 232 A HA -0.035 4.275 4.320 -0.016 0.000 0.218 232 A C 2.182 179.804 177.584 0.062 0.000 1.175 232 A CA 1.469 53.541 52.037 0.059 0.000 0.628 232 A CB -0.579 18.457 19.000 0.060 0.000 0.814 232 A HN 0.485 nan 8.150 nan 0.000 0.444 233 L N -0.652 120.610 121.223 0.066 0.000 1.989 233 L HA -0.215 4.115 4.340 -0.016 0.000 0.211 233 L C 2.531 179.435 176.870 0.058 0.000 1.071 233 L CA 1.581 56.471 54.840 0.083 0.000 0.749 233 L CB -0.584 41.529 42.059 0.089 0.000 0.890 233 L HN 0.385 nan 8.230 nan 0.000 0.431 234 I N -0.273 120.326 120.570 0.048 0.000 2.163 234 I HA -0.348 3.813 4.170 -0.016 0.000 0.243 234 I C 2.427 178.573 176.117 0.048 0.000 1.085 234 I CA 1.458 62.785 61.300 0.045 0.000 1.347 234 I CB -0.300 37.719 38.000 0.031 0.000 1.044 234 I HN 0.230 nan 8.210 nan 0.000 0.408 235 L N -0.325 120.922 121.223 0.041 0.000 2.265 235 L HA -0.196 4.134 4.340 -0.016 0.000 0.215 235 L C 2.645 179.526 176.870 0.018 0.000 1.117 235 L CA 0.941 55.804 54.840 0.038 0.000 0.782 235 L CB -0.473 41.612 42.059 0.042 0.000 0.914 235 L HN 0.247 nan 8.230 nan 0.000 0.441 236 S N -0.288 115.424 115.700 0.020 0.000 2.402 236 S HA -0.191 4.269 4.470 -0.016 0.000 0.229 236 S C 2.026 176.582 174.600 -0.072 0.000 1.021 236 S CA 1.354 59.583 58.200 0.049 0.000 0.974 236 S CB 0.096 63.379 63.200 0.139 0.000 0.800 236 S HN 0.346 nan 8.310 nan 0.000 0.484 237 K N -0.678 119.494 120.400 -0.380 0.000 2.202 237 K HA 0.046 4.356 4.320 -0.016 0.000 0.201 237 K C -0.449 175.673 176.600 -0.796 0.000 1.051 237 K CA 0.587 56.221 56.287 -1.087 0.000 0.977 237 K CB 0.153 31.827 32.500 -1.377 0.000 0.792 237 K HN 0.396 nan 8.250 nan 0.000 0.469 238 H N -0.456 118.470 119.070 -0.240 0.000 2.854 238 H HA 0.217 4.763 4.556 -0.016 0.000 0.275 238 H C -2.330 172.952 175.328 -0.076 0.000 1.198 238 H CA -1.969 53.999 56.048 -0.134 0.000 1.489 238 H CB 1.631 31.325 29.762 -0.115 0.000 1.519 238 H HN 0.068 nan 8.280 nan 0.000 0.503 239 P HA -0.100 nan 4.420 nan 0.000 0.223 239 P C 0.895 178.211 177.300 0.026 0.000 1.151 239 P CA 0.829 63.944 63.100 0.024 0.000 0.787 239 P CB 0.455 32.163 31.700 0.014 0.000 0.788 240 N N -0.871 117.850 118.700 0.034 0.000 2.463 240 N HA 0.020 4.750 4.740 -0.016 0.000 0.181 240 N C 0.702 176.219 175.510 0.011 0.000 1.078 240 N CA 0.287 53.349 53.050 0.020 0.000 0.902 240 N CB -0.260 38.240 38.487 0.021 0.000 0.970 240 N HN 0.242 nan 8.380 nan 0.000 0.451 241 L N 1.341 122.575 121.223 0.018 0.000 2.483 241 L HA -0.003 4.328 4.340 -0.016 0.000 0.275 241 L C 1.080 177.941 176.870 -0.014 0.000 1.220 241 L CA -0.128 54.705 54.840 -0.011 0.000 0.833 241 L CB 0.379 42.419 42.059 -0.030 0.000 1.102 241 L HN 0.116 nan 8.230 nan 0.000 0.490 242 S N 1.235 116.920 115.700 -0.026 0.000 2.646 242 S HA 0.406 4.866 4.470 -0.016 0.000 0.276 242 S C 0.943 175.528 174.600 -0.024 0.000 1.222 242 S CA -0.283 57.895 58.200 -0.038 0.000 1.014 242 S CB 1.692 64.857 63.200 -0.057 0.000 0.991 242 S HN 0.694 nan 8.310 nan 0.000 0.533 243 A N 1.624 124.420 122.820 -0.039 0.000 1.948 243 A HA -0.076 4.234 4.320 -0.016 0.000 0.220 243 A C 2.414 180.051 177.584 0.089 0.000 1.177 243 A CA 2.173 54.224 52.037 0.023 0.000 0.636 243 A CB -1.509 17.489 19.000 -0.003 0.000 0.815 243 A HN 0.953 nan 8.150 nan 0.000 0.449 244 S N -0.965 114.734 115.700 -0.001 0.000 2.368 244 S HA -0.200 4.260 4.470 -0.016 0.000 0.224 244 S C 2.155 176.794 174.600 0.064 0.000 1.029 244 S CA 1.574 59.823 58.200 0.082 0.000 0.988 244 S CB -0.345 62.848 63.200 -0.011 0.000 0.838 244 S HN 0.699 nan 8.310 nan 0.000 0.462 245 Q N 0.099 119.908 119.800 0.014 0.000 2.084 245 Q HA -0.066 4.264 4.340 -0.016 0.000 0.202 245 Q C 2.275 178.274 176.000 -0.002 0.000 0.978 245 Q CA 1.694 57.495 55.803 -0.004 0.000 0.844 245 Q CB -0.278 28.441 28.738 -0.032 0.000 0.898 245 Q HN 0.439 nan 8.270 nan 0.000 0.426 246 V N 0.898 120.819 119.914 0.011 0.000 2.343 246 V HA -0.281 3.829 4.120 -0.016 0.000 0.247 246 V C 2.323 178.437 176.094 0.034 0.000 1.051 246 V CA 2.017 64.326 62.300 0.014 0.000 1.036 246 V CB -0.586 31.256 31.823 0.031 0.000 0.654 246 V HN 0.324 nan 8.190 nan 0.000 0.451 247 R N 0.217 120.758 120.500 0.067 0.000 2.096 247 R HA -0.177 4.153 4.340 -0.016 0.000 0.235 247 R C 2.211 178.538 176.300 0.045 0.000 1.127 247 R CA 1.797 57.937 56.100 0.067 0.000 0.968 247 R CB -0.297 30.070 30.300 0.111 0.000 0.861 247 R HN 0.516 nan 8.270 nan 0.000 0.440 248 N N 0.418 119.143 118.700 0.042 0.000 2.270 248 N HA -0.104 4.626 4.740 -0.016 0.000 0.181 248 N C 1.640 177.159 175.510 0.013 0.000 1.016 248 N CA 0.952 54.018 53.050 0.027 0.000 0.870 248 N CB 0.040 38.542 38.487 0.024 0.000 0.979 248 N HN 0.291 nan 8.380 nan 0.000 0.431 249 R N 0.511 121.012 120.500 0.002 0.000 2.075 249 R HA 0.040 4.370 4.340 -0.016 0.000 0.232 249 R C 2.343 178.648 176.300 0.008 0.000 1.126 249 R CA 0.677 56.772 56.100 -0.009 0.000 0.963 249 R CB -0.268 30.010 30.300 -0.036 0.000 0.858 249 R HN 0.161 nan 8.270 nan 0.000 0.435 250 L N 0.449 121.682 121.223 0.017 0.000 2.012 250 L HA -0.212 4.118 4.340 -0.016 0.000 0.210 250 L C 2.573 179.461 176.870 0.029 0.000 1.073 250 L CA 1.790 56.646 54.840 0.026 0.000 0.748 250 L CB -0.491 41.587 42.059 0.031 0.000 0.891 250 L HN 0.315 nan 8.230 nan 0.000 0.431 251 S N -1.589 114.128 115.700 0.028 0.000 2.425 251 S HA -0.097 4.363 4.470 -0.016 0.000 0.225 251 S C 2.014 176.636 174.600 0.037 0.000 1.024 251 S CA 0.637 58.857 58.200 0.033 0.000 0.951 251 S CB -0.313 62.905 63.200 0.029 0.000 0.796 251 S HN 0.477 nan 8.310 nan 0.000 0.498 252 S N 1.736 117.453 115.700 0.028 0.000 2.527 252 S HA -0.006 4.454 4.470 -0.016 0.000 0.222 252 S C 1.562 176.179 174.600 0.027 0.000 0.985 252 S CA 0.790 59.006 58.200 0.027 0.000 0.921 252 S CB -0.804 62.406 63.200 0.017 0.000 0.772 252 S HN 0.739 nan 8.310 nan 0.000 0.529 253 T N -1.009 113.561 114.554 0.027 0.000 3.174 253 T HA 0.676 5.016 4.350 -0.016 0.000 0.269 253 T C 0.403 175.125 174.700 0.038 0.000 1.017 253 T CA -0.005 62.111 62.100 0.028 0.000 0.899 253 T CB 0.155 69.035 68.868 0.020 0.000 1.077 253 T HN 0.477 nan 8.240 nan 0.000 0.552 254 A N 1.405 124.253 122.820 0.046 0.000 2.351 254 A HA 0.570 4.880 4.320 -0.016 0.000 0.257 254 A C 0.536 178.159 177.584 0.065 0.000 1.087 254 A CA -0.404 51.664 52.037 0.052 0.000 0.798 254 A CB 0.049 19.081 19.000 0.053 0.000 1.033 254 A HN 0.385 nan 8.150 nan 0.000 0.488 255 T N 2.249 116.836 114.554 0.054 0.000 2.779 255 T HA 0.216 4.557 4.350 -0.016 0.000 0.296 255 T C -0.194 174.546 174.700 0.066 0.000 0.938 255 T CA 0.517 62.653 62.100 0.061 0.000 1.119 255 T CB -0.273 68.615 68.868 0.033 0.000 0.891 255 T HN 0.412 nan 8.240 nan 0.000 0.526 256 Y N 4.235 124.520 120.300 -0.026 0.000 2.632 256 Y HA 0.131 4.672 4.550 -0.016 0.000 0.329 256 Y C 0.548 176.382 175.900 -0.111 0.000 1.174 256 Y CA -0.216 57.856 58.100 -0.047 0.000 1.469 256 Y CB 0.125 38.562 38.460 -0.038 0.000 1.242 256 Y HN 0.627 nan 8.280 nan 0.000 0.540 257 L N 5.631 126.343 121.223 -0.852 0.000 2.817 257 L HA 0.453 4.783 4.340 -0.016 0.000 0.248 257 L C 0.924 176.897 176.870 -1.496 0.000 1.133 257 L CA 0.396 54.657 54.840 -0.964 0.000 0.935 257 L CB -0.029 41.603 42.059 -0.712 0.000 1.266 257 L HN 0.959 nan 8.230 nan 0.000 0.535 258 G N -0.381 107.363 108.800 -1.761 0.000 2.334 258 G HA2 -0.125 3.826 3.960 -0.016 0.000 0.315 258 G HA3 -0.125 3.826 3.960 -0.016 0.000 0.315 258 G C -0.737 174.079 174.900 -0.140 0.000 1.284 258 G CA -0.355 44.203 45.100 -0.904 0.000 0.985 258 G HN -0.138 nan 8.290 nan 0.000 0.504 259 S N -0.213 115.641 115.700 0.256 0.000 2.810 259 S HA 0.223 4.683 4.470 -0.016 0.000 0.329 259 S C 2.106 176.964 174.600 0.430 0.000 1.231 259 S CA 1.238 59.675 58.200 0.394 0.000 1.042 259 S CB 0.181 63.656 63.200 0.459 0.000 0.756 259 S HN 2.174 nan 8.310 nan 0.000 0.504 260 S N 5.516 121.408 115.700 0.320 0.000 2.400 260 S HA -0.180 4.281 4.470 -0.016 0.000 0.232 260 S C 1.511 176.219 174.600 0.180 0.000 1.025 260 S CA 1.369 59.709 58.200 0.234 0.000 0.993 260 S CB -0.736 62.569 63.200 0.175 0.000 0.808 260 S HN 0.822 nan 8.310 nan 0.000 0.478 261 F N 2.174 122.149 119.950 0.043 0.000 2.091 261 F HA -0.145 4.372 4.527 -0.017 0.000 0.299 261 F C 1.852 177.483 175.800 -0.282 0.000 1.103 261 F CA 1.437 59.337 58.000 -0.167 0.000 1.228 261 F CB -0.444 38.367 39.000 -0.314 0.000 0.984 261 F HN 0.194 nan 8.300 nan 0.000 0.477 262 Y N -3.069 117.218 120.300 -0.022 0.000 2.503 262 Y HA 0.058 4.599 4.550 -0.015 0.000 0.278 262 Y C 0.918 176.469 175.900 -0.583 0.000 1.111 262 Y CA 0.530 58.402 58.100 -0.381 0.000 1.270 262 Y CB -0.345 37.833 38.460 -0.470 0.000 1.063 262 Y HN 0.083 nan 8.280 nan 0.000 0.548 263 Y N -1.345 118.999 120.300 0.074 0.000 2.563 263 Y HA 0.461 5.002 4.550 -0.015 0.000 0.250 263 Y C 1.592 177.478 175.900 -0.023 0.000 1.126 263 Y CA -0.339 57.755 58.100 -0.009 0.000 1.231 263 Y CB 0.420 38.840 38.460 -0.067 0.000 1.288 263 Y HN 0.073 nan 8.280 nan 0.000 0.537 264 G N 1.264 110.132 108.800 0.113 0.000 2.566 264 G HA2 -0.337 3.613 3.960 -0.016 0.000 0.280 264 G HA3 -0.337 3.613 3.960 -0.016 0.000 0.280 264 G C 1.029 175.998 174.900 0.115 0.000 1.225 264 G CA 0.406 45.550 45.100 0.073 0.000 0.966 264 G HN 0.135 nan 8.290 nan 0.000 0.560 265 K N 2.303 122.757 120.400 0.090 0.000 2.432 265 K HA 0.328 4.639 4.320 -0.016 0.000 0.196 265 K C 1.422 178.084 176.600 0.103 0.000 1.038 265 K CA 1.720 58.072 56.287 0.108 0.000 0.986 265 K CB -0.437 32.111 32.500 0.080 0.000 0.782 265 K HN 2.042 nan 8.250 nan 0.000 0.485 266 G N 0.696 109.541 108.800 0.075 0.000 2.362 266 G HA2 -0.157 3.793 3.960 -0.016 0.000 0.517 266 G HA3 -0.157 3.793 3.960 -0.016 0.000 0.517 266 G C -1.634 173.289 174.900 0.039 0.000 1.256 266 G CA -0.664 44.458 45.100 0.036 0.000 1.027 266 G HN 0.094 nan 8.290 nan 0.000 0.491 267 L N 1.568 122.803 121.223 0.020 0.000 2.410 267 L HA 0.618 4.948 4.340 -0.016 0.000 0.273 267 L C 1.263 178.151 176.870 0.030 0.000 1.144 267 L CA -0.512 54.342 54.840 0.023 0.000 0.863 267 L CB 0.055 42.121 42.059 0.012 0.000 1.140 267 L HN 0.832 nan 8.230 nan 0.000 0.463 268 I N 2.198 122.787 120.570 0.032 0.000 2.752 268 I HA 0.208 4.368 4.170 -0.016 0.000 0.287 268 I C 0.067 176.207 176.117 0.038 0.000 1.188 268 I CA 0.230 61.553 61.300 0.038 0.000 1.427 268 I CB 0.274 38.300 38.000 0.044 0.000 1.365 268 I HN 0.711 nan 8.210 nan 0.000 0.585 269 N N 5.505 124.230 118.700 0.041 0.000 2.682 269 N HA 0.132 4.862 4.740 -0.016 0.000 0.252 269 N C 0.147 175.684 175.510 0.045 0.000 1.081 269 N CA -0.484 52.592 53.050 0.042 0.000 0.844 269 N CB 1.810 40.321 38.487 0.039 0.000 1.167 269 N HN 0.710 nan 8.380 nan 0.000 0.523 270 V N 3.097 123.042 119.914 0.052 0.000 2.759 270 V HA -0.120 3.991 4.120 -0.016 0.000 0.256 270 V C 2.012 178.143 176.094 0.060 0.000 1.080 270 V CA 2.186 64.519 62.300 0.057 0.000 1.101 270 V CB -0.238 31.625 31.823 0.066 0.000 0.698 270 V HN 0.740 nan 8.190 nan 0.000 0.477 271 E N 0.142 120.378 120.200 0.060 0.000 2.047 271 E HA -0.168 4.172 4.350 -0.016 0.000 0.191 271 E C 2.138 178.772 176.600 0.055 0.000 0.987 271 E CA 1.430 57.869 56.400 0.064 0.000 0.799 271 E CB -0.357 29.378 29.700 0.058 0.000 0.752 271 E HN 0.641 nan 8.360 nan 0.000 0.449 272 A N 0.857 123.704 122.820 0.044 0.000 1.968 272 A HA 0.045 4.355 4.320 -0.016 0.000 0.217 272 A C 2.307 179.907 177.584 0.025 0.000 1.169 272 A CA 1.461 53.519 52.037 0.034 0.000 0.638 272 A CB -0.519 18.500 19.000 0.031 0.000 0.812 272 A HN 0.415 nan 8.150 nan 0.000 0.446 273 A N -0.438 122.397 122.820 0.026 0.000 1.930 273 A HA 0.355 4.665 4.320 -0.016 0.000 0.215 273 A C 2.213 179.795 177.584 -0.004 0.000 1.176 273 A CA 1.493 53.536 52.037 0.010 0.000 0.632 273 A CB -0.595 18.416 19.000 0.019 0.000 0.819 273 A HN 0.992 nan 8.150 nan 0.000 0.445 274 A N -1.252 121.586 122.820 0.029 0.000 2.251 274 A HA 0.191 4.501 4.320 -0.016 0.000 0.209 274 A C 1.390 179.034 177.584 0.101 0.000 1.187 274 A CA 0.114 52.182 52.037 0.052 0.000 0.823 274 A CB -0.225 18.816 19.000 0.069 0.000 0.846 274 A HN 0.501 nan 8.150 nan 0.000 0.486 275 Q N 0.000 119.836 119.800 0.060 0.000 2.315 275 Q HA 0.000 4.330 4.340 -0.016 0.000 0.214 275 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 275 Q CB 0.000 28.767 28.738 0.048 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481