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 3g70_1_B DATA FIRST_RESID 1 DATA SEQUENCE LTLGNTTSSV ILTNYMDTQY YGEIGIGTPP QTFKVVFDTG SSNVWVPSSK DATA SEQUENCE cSRLYTAcVY HKLFDASDSS SYKHNGTELT LRYSTGTVSG FLSQDIITVG DATA SEQUENCE GITVTQMFGE VTEMPALPFM LAEFDGVVGM GFIEQAIGRV TPIFDNIISQ DATA SEQUENCE GVLKEDVFSF YYNRDSXXXX SLGGQIVLGG SDPQHYEGNF HYINLIKTGV DATA SEQUENCE WQIQMKGVSV GSSTLLcEDG cLALVDTGAS YISGSTSSIE KLMEALGAKK DATA SEQUENCE RLFDYVVKCN EGPTLPDISF HLGGKEYTLT SADYVFQESY SSKKLCTLAI DATA SEQUENCE HAMDIPPPTG PTWALGATFI RKFYTEFDRR NNRIGFALAR H 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.004 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 T N 1.297 115.853 114.554 0.003 0.000 2.903 2 T HA 0.605 4.955 4.350 0.000 0.000 0.299 2 T C 0.017 174.720 174.700 0.005 0.000 1.093 2 T CA -0.412 61.691 62.100 0.005 0.000 1.002 2 T CB 1.862 70.733 68.868 0.005 0.000 1.127 2 T HN 0.490 nan 8.240 nan 0.000 0.488 3 L N 1.897 123.124 121.223 0.007 0.000 2.910 3 L HA 0.385 4.725 4.340 0.000 0.000 0.252 3 L C 1.592 178.468 176.870 0.009 0.000 1.195 3 L CA -0.134 54.710 54.840 0.007 0.000 1.003 3 L CB 0.156 42.219 42.059 0.007 0.000 1.328 3 L HN 1.027 nan 8.230 nan 0.000 0.540 4 G N 0.974 109.780 108.800 0.010 0.000 2.141 4 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 4 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 4 G C 0.414 175.324 174.900 0.017 0.000 0.982 4 G CA 0.397 45.504 45.100 0.012 0.000 0.662 4 G HN 0.433 nan 8.290 nan 0.000 0.527 5 N N -0.225 118.487 118.700 0.019 0.000 2.184 5 N HA 0.204 4.944 4.740 0.000 0.000 0.234 5 N C 0.470 175.996 175.510 0.027 0.000 1.282 5 N CA 0.927 53.990 53.050 0.023 0.000 0.877 5 N CB 0.779 39.278 38.487 0.019 0.000 1.184 5 N HN 0.492 nan 8.380 nan 0.000 0.510 6 T N -0.227 114.343 114.554 0.028 0.000 2.806 6 T HA 0.559 4.909 4.350 0.000 0.000 0.290 6 T C 0.138 174.864 174.700 0.043 0.000 0.966 6 T CA -0.138 61.981 62.100 0.031 0.000 1.060 6 T CB 0.833 69.716 68.868 0.024 0.000 0.927 6 T HN 0.213 nan 8.240 nan 0.000 0.485 7 T N 0.892 115.474 114.554 0.047 0.000 2.901 7 T HA 0.773 5.123 4.350 0.000 0.000 0.293 7 T C -0.322 174.406 174.700 0.047 0.000 1.084 7 T CA -0.679 61.457 62.100 0.060 0.000 1.008 7 T CB 1.615 70.525 68.868 0.071 0.000 1.170 7 T HN 0.970 nan 8.240 nan 0.000 0.509 8 S N 0.197 115.925 115.700 0.047 0.000 2.599 8 S HA 0.835 5.305 4.470 0.000 0.000 0.287 8 S C -1.023 173.580 174.600 0.006 0.000 1.105 8 S CA -0.702 57.514 58.200 0.026 0.000 0.899 8 S CB 1.781 64.994 63.200 0.021 0.000 1.100 8 S HN 0.926 nan 8.310 nan 0.000 0.482 9 S N 0.624 116.320 115.700 -0.008 0.000 2.548 9 S HA 0.734 5.205 4.470 0.000 0.000 0.286 9 S C -1.223 173.342 174.600 -0.059 0.000 1.098 9 S CA -0.685 57.496 58.200 -0.031 0.000 0.930 9 S CB 1.671 64.883 63.200 0.021 0.000 1.070 9 S HN 0.783 nan 8.310 nan 0.000 0.480 10 V N 3.282 123.119 119.914 -0.129 0.000 2.540 10 V HA 0.459 4.579 4.120 0.000 0.000 0.302 10 V C -0.519 175.534 176.094 -0.068 0.000 1.035 10 V CA -0.836 61.393 62.300 -0.119 0.000 0.873 10 V CB 1.525 33.193 31.823 -0.259 0.000 0.992 10 V HN 0.748 nan 8.190 nan 0.000 0.428 11 I N 5.552 126.125 120.570 0.005 0.000 2.441 11 I HA 0.341 4.511 4.170 0.000 0.000 0.287 11 I C 0.004 176.148 176.117 0.045 0.000 1.049 11 I CA 0.109 61.431 61.300 0.037 0.000 1.381 11 I CB 0.886 38.916 38.000 0.049 0.000 1.409 11 I HN 0.403 nan 8.210 nan 0.000 0.523 12 L N 5.394 126.647 121.223 0.049 0.000 2.331 12 L HA 0.481 4.821 4.340 0.000 0.000 0.275 12 L C 0.382 177.205 176.870 -0.078 0.000 1.022 12 L CA -0.595 54.263 54.840 0.030 0.000 0.812 12 L CB 1.760 43.898 42.059 0.131 0.000 1.257 12 L HN 0.503 nan 8.230 nan 0.000 0.435 13 T N 1.206 115.581 114.554 -0.297 0.000 2.837 13 T HA 0.163 4.513 4.350 0.000 0.000 0.285 13 T C -0.145 174.230 174.700 -0.541 0.000 0.984 13 T CA -0.386 61.453 62.100 -0.436 0.000 1.049 13 T CB 0.743 69.224 68.868 -0.646 0.000 0.947 13 T HN 0.553 nan 8.240 nan 0.000 0.472 14 N N 2.452 120.914 118.700 -0.397 0.000 2.527 14 N HA 0.201 4.941 4.740 0.000 0.000 0.236 14 N C -1.297 174.031 175.510 -0.305 0.000 0.999 14 N CA -0.539 52.147 53.050 -0.607 0.000 0.935 14 N CB 0.413 38.588 38.487 -0.520 0.000 1.132 14 N HN 0.531 nan 8.380 nan 0.000 0.511 15 Y N 6.591 126.690 120.300 -0.334 0.000 2.383 15 Y HA 0.135 4.686 4.550 0.000 0.000 0.344 15 Y C 0.984 176.784 175.900 -0.166 0.000 0.986 15 Y CA -0.712 57.313 58.100 -0.126 0.000 1.175 15 Y CB 0.275 38.784 38.460 0.082 0.000 1.152 15 Y HN 0.692 nan 8.280 nan 0.000 0.511 16 M N 2.730 122.075 119.600 -0.424 0.000 2.545 16 M HA -0.376 4.104 4.480 0.000 0.000 0.192 16 M C -0.381 175.759 176.300 -0.267 0.000 0.512 16 M CA 1.781 56.813 55.300 -0.445 0.000 0.508 16 M CB -1.780 30.383 32.600 -0.728 0.000 1.844 16 M HN 0.685 nan 8.290 nan 0.000 0.756 17 D N -1.310 118.956 120.400 -0.223 0.000 3.077 17 D HA -0.153 4.487 4.640 0.000 0.000 0.212 17 D C 1.009 177.343 176.300 0.056 0.000 1.125 17 D CA 1.968 55.969 54.000 0.003 0.000 0.970 17 D CB -1.434 39.544 40.800 0.296 0.000 1.110 17 D HN 0.974 nan 8.370 nan 0.000 0.419 18 T N -4.296 110.176 114.554 -0.137 0.000 2.954 18 T HA 0.226 4.577 4.350 0.000 0.000 0.252 18 T C 0.605 175.290 174.700 -0.025 0.000 0.983 18 T CA -0.118 61.908 62.100 -0.123 0.000 0.941 18 T CB 0.786 69.542 68.868 -0.187 0.000 1.141 18 T HN 0.086 nan 8.240 nan 0.000 0.500 19 Q N 0.338 120.100 119.800 -0.064 0.000 2.292 19 Q HA 0.523 4.863 4.340 0.000 0.000 0.270 19 Q C -2.059 173.906 176.000 -0.058 0.000 1.024 19 Q CA -0.660 55.235 55.803 0.154 0.000 0.768 19 Q CB 2.244 31.267 28.738 0.475 0.000 1.250 19 Q HN 0.458 nan 8.270 nan 0.000 0.447 20 Y N 2.469 122.759 120.300 -0.017 0.000 2.326 20 Y HA 0.476 5.026 4.550 0.000 0.000 0.331 20 Y C -0.873 175.048 175.900 0.034 0.000 0.962 20 Y CA -0.919 57.067 58.100 -0.189 0.000 1.167 20 Y CB 1.177 39.217 38.460 -0.700 0.000 1.148 20 Y HN 0.530 nan 8.280 nan 0.000 0.463 21 Y N 0.326 120.698 120.300 0.119 0.000 2.581 21 Y HA 0.971 5.522 4.550 0.000 0.000 0.337 21 Y C -0.453 175.563 175.900 0.193 0.000 1.108 21 Y CA -1.583 56.588 58.100 0.118 0.000 1.033 21 Y CB 1.400 39.906 38.460 0.076 0.000 1.318 21 Y HN 0.638 nan 8.280 nan 0.000 0.459 22 G N 0.599 109.641 108.800 0.402 0.000 2.975 22 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 22 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 22 G C -1.788 173.322 174.900 0.349 0.000 1.334 22 G CA -1.229 44.070 45.100 0.332 0.000 0.843 22 G HN 0.651 nan 8.290 nan 0.000 0.548 23 E N -0.392 119.975 120.200 0.278 0.000 2.191 23 E HA 0.531 4.881 4.350 0.000 0.000 0.274 23 E C -0.455 176.282 176.600 0.229 0.000 0.948 23 E CA -0.501 56.034 56.400 0.225 0.000 0.802 23 E CB 2.492 32.287 29.700 0.158 0.000 1.137 23 E HN 0.559 nan 8.360 nan 0.000 0.397 24 I N -2.002 118.686 120.570 0.196 0.000 3.002 24 I HA 0.809 4.979 4.170 0.000 0.000 0.310 24 I C -0.135 176.074 176.117 0.153 0.000 1.087 24 I CA -1.017 60.379 61.300 0.160 0.000 1.017 24 I CB 2.188 40.258 38.000 0.117 0.000 1.226 24 I HN 0.490 nan 8.210 nan 0.000 0.443 25 G N 3.506 112.374 108.800 0.114 0.000 2.452 25 G HA2 0.749 4.709 3.960 0.000 0.000 0.324 25 G HA3 0.749 4.709 3.960 0.000 0.000 0.324 25 G C -1.180 173.778 174.900 0.097 0.000 1.214 25 G CA -0.743 44.430 45.100 0.121 0.000 0.947 25 G HN 0.605 nan 8.290 nan 0.000 0.478 26 I N 1.460 122.128 120.570 0.163 0.000 2.447 26 I HA 0.661 4.831 4.170 0.000 0.000 0.287 26 I C 0.563 176.819 176.117 0.232 0.000 1.023 26 I CA -0.120 61.215 61.300 0.058 0.000 1.083 26 I CB 1.808 39.667 38.000 -0.235 0.000 1.245 26 I HN 1.057 nan 8.210 nan 0.000 0.434 27 G N 3.975 112.891 108.800 0.193 0.000 2.631 27 G HA2 -0.103 3.857 3.960 0.000 0.000 0.504 27 G HA3 -0.103 3.857 3.960 0.000 0.000 0.504 27 G C -0.700 174.306 174.900 0.177 0.000 1.306 27 G CA -0.912 44.350 45.100 0.271 0.000 0.897 27 G HN 0.517 nan 8.290 nan 0.000 0.520 28 T N 3.586 118.240 114.554 0.167 0.000 2.892 28 T HA 0.656 5.006 4.350 0.000 0.000 0.311 28 T C -2.134 172.621 174.700 0.093 0.000 1.033 28 T CA -0.439 61.728 62.100 0.112 0.000 0.991 28 T CB 2.240 71.168 68.868 0.100 0.000 0.981 28 T HN 0.661 nan 8.240 nan 0.000 0.457 29 P HA 0.302 nan 4.420 nan 0.000 0.274 29 P C -2.810 174.541 177.300 0.085 0.000 1.246 29 P CA -1.806 61.334 63.100 0.065 0.000 0.795 29 P CB -0.371 31.355 31.700 0.042 0.000 1.006 30 P HA 0.044 nan 4.420 nan 0.000 0.261 30 P C -0.425 176.919 177.300 0.074 0.000 1.183 30 P CA 0.677 63.831 63.100 0.090 0.000 0.761 30 P CB 0.188 31.927 31.700 0.065 0.000 0.785 31 Q N 1.443 121.318 119.800 0.126 0.000 2.278 31 Q HA 0.293 4.633 4.340 0.000 0.000 0.257 31 Q C -0.038 175.886 176.000 -0.127 0.000 0.928 31 Q CA -0.273 55.537 55.803 0.012 0.000 0.932 31 Q CB 0.903 29.731 28.738 0.150 0.000 1.221 31 Q HN 0.358 nan 8.270 nan 0.000 0.434 32 T N 3.455 117.827 114.554 -0.303 0.000 2.817 32 T HA 0.466 4.816 4.350 0.000 0.000 0.293 32 T C -0.801 173.593 174.700 -0.511 0.000 0.964 32 T CA -0.045 61.914 62.100 -0.234 0.000 1.085 32 T CB 0.159 68.963 68.868 -0.108 0.000 0.921 32 T HN 0.247 nan 8.240 nan 0.000 0.502 33 F N 1.629 121.606 119.950 0.046 0.000 2.565 33 F HA 0.444 4.971 4.527 0.000 0.000 0.313 33 F C 0.436 176.274 175.800 0.064 0.000 1.091 33 F CA -1.280 56.746 58.000 0.044 0.000 0.915 33 F CB 1.795 40.797 39.000 0.003 0.000 1.208 33 F HN 0.226 nan 8.300 nan 0.000 0.453 34 K N 2.910 123.468 120.400 0.263 0.000 2.258 34 K HA 0.660 4.981 4.320 0.000 0.000 0.284 34 K C -0.884 175.845 176.600 0.216 0.000 1.051 34 K CA -0.649 55.793 56.287 0.257 0.000 0.923 34 K CB 1.505 34.139 32.500 0.224 0.000 1.046 34 K HN 0.483 nan 8.250 nan 0.000 0.474 35 V N -0.609 119.373 119.914 0.114 0.000 3.007 35 V HA 0.476 4.596 4.120 0.000 0.000 0.311 35 V C -0.435 175.453 176.094 -0.344 0.000 1.120 35 V CA -1.163 61.051 62.300 -0.142 0.000 0.980 35 V CB 1.802 33.416 31.823 -0.349 0.000 1.033 35 V HN 0.376 nan 8.190 nan 0.000 0.429 36 V N 3.267 122.849 119.914 -0.555 0.000 2.546 36 V HA 0.434 4.554 4.120 0.000 0.000 0.284 36 V C -0.381 175.449 176.094 -0.439 0.000 1.050 36 V CA 0.086 62.104 62.300 -0.471 0.000 0.981 36 V CB 1.026 32.440 31.823 -0.681 0.000 0.990 36 V HN 0.724 nan 8.190 nan 0.000 0.474 37 F N 3.389 123.378 119.950 0.065 0.000 2.371 37 F HA 0.370 4.897 4.527 0.000 0.000 0.363 37 F C 0.432 176.289 175.800 0.095 0.000 1.122 37 F CA -0.388 57.673 58.000 0.102 0.000 1.129 37 F CB 0.869 39.962 39.000 0.155 0.000 1.173 37 F HN 0.412 nan 8.300 nan 0.000 0.489 38 D N 2.557 123.007 120.400 0.084 0.000 2.425 38 D HA 0.110 4.751 4.640 0.000 0.000 0.240 38 D C 0.762 177.030 176.300 -0.054 0.000 1.080 38 D CA -0.159 53.837 54.000 -0.007 0.000 0.836 38 D CB 1.767 42.574 40.800 0.012 0.000 1.125 38 D HN 0.641 nan 8.370 nan 0.000 0.525 39 T N -0.051 114.390 114.554 -0.189 0.000 3.100 39 T HA 0.131 4.481 4.350 0.000 0.000 0.253 39 T C 1.539 176.313 174.700 0.123 0.000 1.118 39 T CA 0.204 62.203 62.100 -0.167 0.000 1.058 39 T CB 0.241 68.664 68.868 -0.742 0.000 0.953 39 T HN 0.318 nan 8.240 nan 0.000 0.515 40 G N 1.269 110.120 108.800 0.086 0.000 3.181 40 G HA2 0.420 4.380 3.960 0.000 0.000 0.219 40 G HA3 0.420 4.380 3.960 0.000 0.000 0.219 40 G C 0.249 175.240 174.900 0.152 0.000 1.182 40 G CA 0.110 45.297 45.100 0.144 0.000 0.791 40 G HN 0.809 nan 8.290 nan 0.000 0.537 41 S N -2.263 113.529 115.700 0.153 0.000 2.615 41 S HA 0.599 5.069 4.470 0.000 0.000 0.269 41 S C -0.142 174.545 174.600 0.145 0.000 1.161 41 S CA -0.208 58.086 58.200 0.157 0.000 0.817 41 S CB 1.684 64.983 63.200 0.166 0.000 1.131 41 S HN 0.018 nan 8.310 nan 0.000 0.467 42 S N 0.379 116.161 115.700 0.136 0.000 2.900 42 S HA 0.385 4.855 4.470 0.000 0.000 0.253 42 S C -0.459 174.166 174.600 0.041 0.000 1.029 42 S CA -0.466 57.791 58.200 0.096 0.000 1.096 42 S CB -0.340 62.923 63.200 0.105 0.000 1.067 42 S HN 0.700 nan 8.310 nan 0.000 0.610 43 N N 0.684 119.406 118.700 0.036 0.000 2.432 43 N HA 0.599 5.339 4.740 0.000 0.000 0.292 43 N C -1.072 174.354 175.510 -0.140 0.000 1.193 43 N CA -0.610 52.360 53.050 -0.134 0.000 0.878 43 N CB 1.220 39.491 38.487 -0.359 0.000 1.252 43 N HN -0.106 nan 8.380 nan 0.000 0.520 44 V N 1.186 120.944 119.914 -0.260 0.000 2.394 44 V HA 0.436 4.557 4.120 0.000 0.000 0.282 44 V C -1.011 174.907 176.094 -0.292 0.000 1.031 44 V CA -0.475 61.711 62.300 -0.190 0.000 0.881 44 V CB 0.102 31.838 31.823 -0.145 0.000 0.982 44 V HN 0.585 nan 8.190 nan 0.000 0.451 45 W N 4.020 125.247 121.300 -0.121 0.000 2.739 45 W HA 0.742 5.403 4.660 0.000 0.000 0.331 45 W C -0.476 175.912 176.519 -0.218 0.000 1.049 45 W CA -0.834 56.425 57.345 -0.143 0.000 1.234 45 W CB 2.116 31.484 29.460 -0.153 0.000 1.404 45 W HN 0.544 nan 8.180 nan 0.000 0.477 46 V N 0.627 120.530 119.914 -0.018 0.000 3.040 46 V HA 0.764 4.884 4.120 0.000 0.000 0.312 46 V C -2.747 173.296 176.094 -0.085 0.000 1.115 46 V CA -3.487 58.683 62.300 -0.215 0.000 0.998 46 V CB 1.789 33.150 31.823 -0.770 0.000 1.042 46 V HN 0.269 nan 8.190 nan 0.000 0.433 47 P HA 0.289 nan 4.420 nan 0.000 0.275 47 P C -0.369 176.996 177.300 0.109 0.000 1.227 47 P CA 0.233 63.349 63.100 0.026 0.000 0.781 47 P CB 1.016 32.759 31.700 0.071 0.000 0.906 48 S N 0.891 116.646 115.700 0.091 0.000 2.585 48 S HA 0.221 4.691 4.470 0.000 0.000 0.277 48 S C 1.468 176.161 174.600 0.156 0.000 1.241 48 S CA -0.142 58.153 58.200 0.158 0.000 1.041 48 S CB 0.223 63.498 63.200 0.124 0.000 0.987 48 S HN 0.440 nan 8.310 nan 0.000 0.512 49 S N 3.588 119.377 115.700 0.147 0.000 2.442 49 S HA -0.041 4.429 4.470 0.000 0.000 0.236 49 S C 1.095 175.748 174.600 0.088 0.000 1.007 49 S CA 0.770 59.022 58.200 0.086 0.000 0.965 49 S CB -0.390 62.821 63.200 0.019 0.000 0.773 49 S HN 0.783 nan 8.310 nan 0.000 0.504 50 K N 0.223 120.707 120.400 0.139 0.000 2.458 50 K HA 0.223 4.543 4.320 0.000 0.000 0.194 50 K C 0.357 177.040 176.600 0.139 0.000 1.024 50 K CA -0.266 56.104 56.287 0.138 0.000 1.108 50 K CB -0.230 32.378 32.500 0.181 0.000 0.846 50 K HN 0.389 nan 8.250 nan 0.000 0.518 51 c N 1.988 120.663 118.600 0.125 0.000 2.653 51 c HA 0.092 4.663 4.570 0.000 0.000 0.421 51 c C 1.081 175.253 174.090 0.137 0.000 1.334 51 c CA -0.238 56.159 56.329 0.114 0.000 1.885 51 c CB -0.195 42.362 42.510 0.079 0.000 2.645 51 c HN 0.411 nan 8.230 nan 0.000 0.601 52 S N 4.435 120.267 115.700 0.220 0.000 2.565 52 S HA 0.236 4.706 4.470 0.000 0.000 0.276 52 S C 1.402 176.075 174.600 0.122 0.000 1.326 52 S CA -0.444 57.859 58.200 0.173 0.000 1.045 52 S CB 0.517 63.833 63.200 0.193 0.000 0.918 52 S HN 0.831 nan 8.310 nan 0.000 0.505 53 R N 2.529 123.042 120.500 0.023 0.000 2.293 53 R HA -0.069 4.271 4.340 0.000 0.000 0.219 53 R C 1.825 178.077 176.300 -0.080 0.000 1.091 53 R CA 0.550 56.629 56.100 -0.035 0.000 1.004 53 R CB -1.218 29.049 30.300 -0.054 0.000 0.865 53 R HN 0.714 nan 8.270 nan 0.000 0.469 54 L N -0.053 121.092 121.223 -0.130 0.000 2.191 54 L HA -0.094 4.246 4.340 0.000 0.000 0.212 54 L C 0.080 176.710 176.870 -0.400 0.000 1.103 54 L CA 1.360 56.025 54.840 -0.291 0.000 0.769 54 L CB -0.310 41.498 42.059 -0.418 0.000 0.908 54 L HN -0.065 nan 8.230 nan 0.000 0.438 55 Y N 0.449 120.737 120.300 -0.020 0.000 2.535 55 Y HA 0.206 4.757 4.550 0.000 0.000 0.349 55 Y C 1.900 177.786 175.900 -0.022 0.000 0.992 55 Y CA -0.044 58.049 58.100 -0.011 0.000 1.248 55 Y CB 0.255 38.707 38.460 -0.013 0.000 1.124 55 Y HN -0.059 nan 8.280 nan 0.000 0.520 56 T N 1.620 116.235 114.554 0.102 0.000 2.759 56 T HA -0.243 4.107 4.350 0.000 0.000 0.269 56 T C 2.111 176.894 174.700 0.138 0.000 1.042 56 T CA 1.619 63.766 62.100 0.079 0.000 1.140 56 T CB -0.085 68.863 68.868 0.132 0.000 0.864 56 T HN 0.775 nan 8.240 nan 0.000 0.455 57 A N -0.065 122.872 122.820 0.196 0.000 2.125 57 A HA -0.072 4.248 4.320 0.000 0.000 0.219 57 A C 2.498 180.241 177.584 0.265 0.000 1.156 57 A CA 1.086 53.275 52.037 0.253 0.000 0.671 57 A CB -0.998 18.137 19.000 0.224 0.000 0.794 57 A HN 0.635 nan 8.150 nan 0.000 0.459 58 c N -2.561 116.126 118.600 0.146 0.000 2.524 58 c HA 0.051 4.621 4.570 0.000 0.000 0.284 58 c C 2.616 176.707 174.090 0.002 0.000 1.346 58 c CA 0.555 56.945 56.329 0.102 0.000 1.739 58 c CB -0.727 41.838 42.510 0.092 0.000 2.119 58 c HN 0.529 nan 8.230 nan 0.000 0.501 59 V N 0.076 119.895 119.914 -0.157 0.000 2.453 59 V HA -0.243 3.877 4.120 0.000 0.000 0.252 59 V C 1.501 177.340 176.094 -0.425 0.000 1.068 59 V CA 2.083 64.147 62.300 -0.393 0.000 1.070 59 V CB -0.554 30.858 31.823 -0.685 0.000 0.664 59 V HN 0.750 nan 8.190 nan 0.000 0.461 60 Y N -1.225 119.029 120.300 -0.077 0.000 2.485 60 Y HA 0.368 4.918 4.550 0.000 0.000 0.260 60 Y C 0.926 176.613 175.900 -0.356 0.000 1.173 60 Y CA -0.470 57.503 58.100 -0.211 0.000 1.252 60 Y CB 0.145 38.444 38.460 -0.268 0.000 1.123 60 Y HN 0.428 nan 8.280 nan 0.000 0.524 61 H N -0.835 118.284 119.070 0.081 0.000 2.710 61 H HA 0.289 4.845 4.556 0.000 0.000 0.361 61 H C -0.221 175.151 175.328 0.073 0.000 1.175 61 H CA -1.234 54.849 56.048 0.058 0.000 1.206 61 H CB 0.991 30.777 29.762 0.040 0.000 1.750 61 H HN -0.247 nan 8.280 nan 0.000 0.553 62 K N 1.835 122.376 120.400 0.234 0.000 2.401 62 K HA 0.157 4.478 4.320 0.000 0.000 0.278 62 K C -1.011 175.799 176.600 0.349 0.000 1.018 62 K CA 0.050 56.439 56.287 0.170 0.000 0.981 62 K CB 0.253 32.767 32.500 0.023 0.000 0.933 62 K HN 0.438 nan 8.250 nan 0.000 0.477 63 L N 4.405 125.803 121.223 0.291 0.000 2.346 63 L HA 0.376 4.716 4.340 0.000 0.000 0.276 63 L C -0.045 177.104 176.870 0.464 0.000 1.006 63 L CA -1.137 53.914 54.840 0.352 0.000 0.817 63 L CB 1.051 43.217 42.059 0.179 0.000 1.272 63 L HN 0.429 nan 8.230 nan 0.000 0.421 64 F N 2.843 123.025 119.950 0.386 0.000 2.506 64 F HA 0.152 4.679 4.527 0.000 0.000 0.371 64 F C 0.335 176.250 175.800 0.192 0.000 1.078 64 F CA -0.200 58.033 58.000 0.389 0.000 1.195 64 F CB 0.440 39.582 39.000 0.237 0.000 1.099 64 F HN 0.406 nan 8.300 nan 0.000 0.548 65 D N 5.661 125.736 120.400 -0.542 0.000 2.467 65 D HA 0.315 4.956 4.640 0.000 0.000 0.220 65 D C 0.808 176.565 176.300 -0.904 0.000 1.103 65 D CA 0.155 53.832 54.000 -0.539 0.000 0.886 65 D CB 1.451 42.099 40.800 -0.253 0.000 1.025 65 D HN 0.738 nan 8.370 nan 0.000 0.514 66 A N 2.734 124.964 122.820 -0.983 0.000 1.940 66 A HA -0.198 4.123 4.320 0.000 0.000 0.219 66 A C 2.148 179.375 177.584 -0.594 0.000 1.176 66 A CA 1.993 53.417 52.037 -1.022 0.000 0.631 66 A CB -0.476 17.791 19.000 -1.221 0.000 0.814 66 A HN 0.591 nan 8.150 nan 0.000 0.446 67 S N -0.002 115.470 115.700 -0.380 0.000 2.419 67 S HA -0.174 4.296 4.470 0.000 0.000 0.235 67 S C 1.054 175.576 174.600 -0.131 0.000 1.019 67 S CA 1.480 59.566 58.200 -0.190 0.000 0.982 67 S CB -0.448 62.672 63.200 -0.134 0.000 0.789 67 S HN 0.535 nan 8.310 nan 0.000 0.490 68 D N 1.157 121.453 120.400 -0.173 0.000 2.355 68 D HA 0.168 4.808 4.640 0.000 0.000 0.218 68 D C 0.246 176.527 176.300 -0.032 0.000 1.004 68 D CA 0.378 54.320 54.000 -0.096 0.000 0.880 68 D CB 0.248 40.984 40.800 -0.106 0.000 0.911 68 D HN 0.423 nan 8.370 nan 0.000 0.528 69 S N -0.037 115.658 115.700 -0.010 0.000 2.474 69 S HA 0.200 4.670 4.470 0.000 0.000 0.321 69 S C 1.302 176.005 174.600 0.172 0.000 1.080 69 S CA -0.590 57.688 58.200 0.131 0.000 1.106 69 S CB 1.139 64.513 63.200 0.290 0.000 0.984 69 S HN 0.067 nan 8.310 nan 0.000 0.464 70 S N 3.417 119.198 115.700 0.137 0.000 2.474 70 S HA -0.079 4.391 4.470 0.000 0.000 0.235 70 S C 1.388 176.077 174.600 0.148 0.000 0.997 70 S CA 1.071 59.346 58.200 0.125 0.000 0.949 70 S CB -0.410 62.842 63.200 0.086 0.000 0.766 70 S HN 0.797 nan 8.310 nan 0.000 0.517 71 S N -0.561 115.247 115.700 0.181 0.000 2.556 71 S HA 0.244 4.714 4.470 0.000 0.000 0.216 71 S C 0.199 174.935 174.600 0.226 0.000 0.970 71 S CA -0.819 57.483 58.200 0.169 0.000 0.912 71 S CB -0.819 62.465 63.200 0.140 0.000 0.790 71 S HN 0.633 nan 8.310 nan 0.000 0.504 72 Y N 2.894 123.303 120.300 0.182 0.000 2.480 72 Y HA 0.382 4.932 4.550 0.000 0.000 0.338 72 Y C 0.094 176.095 175.900 0.169 0.000 1.220 72 Y CA 0.060 58.302 58.100 0.237 0.000 1.430 72 Y CB 0.473 39.117 38.460 0.305 0.000 1.311 72 Y HN 0.033 nan 8.280 nan 0.000 0.575 73 K N 5.885 125.883 120.400 -0.671 0.000 2.507 73 K HA 0.123 4.443 4.320 0.000 0.000 0.252 73 K C -1.111 174.985 176.600 -0.841 0.000 0.943 73 K CA -0.772 55.157 56.287 -0.596 0.000 0.808 73 K CB 0.606 32.962 32.500 -0.239 0.000 1.142 73 K HN 0.903 nan 8.250 nan 0.000 0.426 74 H N 3.822 122.472 119.070 -0.700 0.000 2.972 74 H HA -0.036 4.520 4.556 0.000 0.000 0.343 74 H C -0.545 174.673 175.328 -0.184 0.000 1.054 74 H CA 1.310 57.175 56.048 -0.305 0.000 1.412 74 H CB 0.930 30.659 29.762 -0.055 0.000 1.385 74 H HN 0.751 nan 8.280 nan 0.000 0.600 75 N N 2.112 120.398 118.700 -0.691 0.000 3.411 75 N HA 0.028 4.768 4.740 0.000 0.000 0.236 75 N C 0.980 176.039 175.510 -0.752 0.000 1.053 75 N CA 0.826 53.537 53.050 -0.565 0.000 1.133 75 N CB 0.540 38.844 38.487 -0.305 0.000 1.460 75 N HN 0.842 nan 8.380 nan 0.000 0.724 76 G N 0.767 109.325 108.800 -0.403 0.000 2.176 76 G HA2 -0.203 3.757 3.960 0.000 0.000 0.232 76 G HA3 -0.203 3.757 3.960 0.000 0.000 0.232 76 G C -0.104 174.777 174.900 -0.031 0.000 0.986 76 G CA 0.596 45.591 45.100 -0.174 0.000 0.643 76 G HN 0.463 nan 8.290 nan 0.000 0.522 77 T N 2.291 116.809 114.554 -0.060 0.000 2.871 77 T HA 0.349 4.699 4.350 0.000 0.000 0.296 77 T C 0.570 175.291 174.700 0.035 0.000 0.998 77 T CA 0.402 62.488 62.100 -0.022 0.000 1.162 77 T CB 0.817 69.653 68.868 -0.054 0.000 0.947 77 T HN 0.433 nan 8.240 nan 0.000 0.536 78 E N 2.467 122.701 120.200 0.056 0.000 2.383 78 E HA 0.331 4.681 4.350 0.000 0.000 0.264 78 E C -0.418 176.223 176.600 0.068 0.000 1.050 78 E CA -0.175 56.282 56.400 0.094 0.000 0.896 78 E CB 0.623 30.373 29.700 0.083 0.000 0.982 78 E HN 0.447 nan 8.360 nan 0.000 0.424 79 L N 1.442 122.726 121.223 0.101 0.000 2.401 79 L HA 0.505 4.846 4.340 0.000 0.000 0.266 79 L C -0.169 176.836 176.870 0.225 0.000 0.991 79 L CA -0.732 54.187 54.840 0.132 0.000 0.818 79 L CB 2.263 44.362 42.059 0.066 0.000 1.321 79 L HN 0.383 nan 8.230 nan 0.000 0.413 80 T N 2.980 117.652 114.554 0.198 0.000 2.900 80 T HA 0.638 4.988 4.350 0.000 0.000 0.295 80 T C -1.315 173.473 174.700 0.147 0.000 1.044 80 T CA -0.463 61.721 62.100 0.140 0.000 0.995 80 T CB 2.008 70.922 68.868 0.078 0.000 1.072 80 T HN 0.417 nan 8.240 nan 0.000 0.473 81 L N 2.976 124.229 121.223 0.051 0.000 2.439 81 L HA 0.539 4.879 4.340 0.000 0.000 0.270 81 L C -0.345 176.553 176.870 0.047 0.000 0.972 81 L CA -0.798 54.075 54.840 0.055 0.000 0.836 81 L CB 1.355 43.407 42.059 -0.012 0.000 1.255 81 L HN 0.554 nan 8.230 nan 0.000 0.404 82 R N 4.743 125.288 120.500 0.075 0.000 2.893 82 R HA 0.080 4.420 4.340 0.000 0.000 0.243 82 R C -0.755 175.609 176.300 0.107 0.000 1.481 82 R CA -0.202 55.943 56.100 0.075 0.000 1.250 82 R CB -0.179 30.152 30.300 0.052 0.000 1.213 82 R HN 0.440 nan 8.270 nan 0.000 0.609 83 Y N 1.042 121.352 120.300 0.017 0.000 2.326 83 Y HA -0.133 4.417 4.550 0.000 0.000 0.333 83 Y C 1.790 177.730 175.900 0.067 0.000 1.240 83 Y CA 0.605 58.740 58.100 0.059 0.000 1.365 83 Y CB 1.061 39.590 38.460 0.115 0.000 1.289 83 Y HN 0.550 nan 8.280 nan 0.000 0.548 84 S N 0.323 115.534 115.700 -0.815 0.000 2.387 84 S HA -0.244 4.226 4.470 0.000 0.000 0.230 84 S C 1.511 175.988 174.600 -0.204 0.000 1.035 84 S CA 1.814 59.732 58.200 -0.469 0.000 1.014 84 S CB -1.155 61.730 63.200 -0.526 0.000 0.836 84 S HN 0.885 nan 8.310 nan 0.000 0.466 85 T N -2.197 112.306 114.554 -0.085 0.000 3.107 85 T HA 0.567 4.917 4.350 0.000 0.000 0.249 85 T C 0.827 175.633 174.700 0.176 0.000 1.096 85 T CA 0.277 62.444 62.100 0.112 0.000 1.012 85 T CB -0.113 68.869 68.868 0.190 0.000 0.977 85 T HN 1.163 nan 8.240 nan 0.000 0.527 86 G N -0.158 108.758 108.800 0.192 0.000 2.369 86 G HA2 0.285 4.246 3.960 0.000 0.000 0.307 86 G HA3 0.285 4.246 3.960 0.000 0.000 0.307 86 G C -0.982 174.013 174.900 0.158 0.000 1.327 86 G CA -0.594 44.599 45.100 0.156 0.000 0.963 86 G HN 0.179 nan 8.290 nan 0.000 0.590 87 T N -0.261 114.343 114.554 0.084 0.000 2.869 87 T HA 0.499 4.850 4.350 0.000 0.000 0.295 87 T C 0.091 174.746 174.700 -0.076 0.000 0.987 87 T CA 0.437 62.553 62.100 0.026 0.000 1.109 87 T CB 0.931 69.811 68.868 0.020 0.000 0.932 87 T HN 1.677 nan 8.240 nan 0.000 0.518 88 V N 5.410 125.226 119.914 -0.163 0.000 2.417 88 V HA 0.844 4.964 4.120 0.000 0.000 0.291 88 V C -0.455 175.467 176.094 -0.288 0.000 1.024 88 V CA -0.299 61.778 62.300 -0.372 0.000 0.861 88 V CB 1.428 32.829 31.823 -0.702 0.000 0.985 88 V HN 1.039 nan 8.190 nan 0.000 0.436 89 S N 4.383 119.943 115.700 -0.233 0.000 2.595 89 S HA 1.041 5.511 4.470 0.000 0.000 0.281 89 S C -0.148 174.470 174.600 0.029 0.000 1.117 89 S CA -0.195 57.976 58.200 -0.049 0.000 0.873 89 S CB 1.839 65.035 63.200 -0.007 0.000 1.108 89 S HN 1.650 nan 8.310 nan 0.000 0.477 90 G N 0.031 108.939 108.800 0.179 0.000 2.570 90 G HA2 0.661 4.621 3.960 0.000 0.000 0.310 90 G HA3 0.661 4.621 3.960 0.000 0.000 0.310 90 G C -1.751 173.252 174.900 0.171 0.000 1.266 90 G CA -0.643 44.544 45.100 0.146 0.000 0.825 90 G HN 1.205 nan 8.290 nan 0.000 0.483 91 F N -1.257 118.701 119.950 0.014 0.000 2.603 91 F HA 0.838 5.365 4.527 0.000 0.000 0.317 91 F C -0.639 175.056 175.800 -0.174 0.000 1.066 91 F CA -1.583 56.382 58.000 -0.057 0.000 0.941 91 F CB 1.403 40.392 39.000 -0.019 0.000 1.291 91 F HN 0.399 nan 8.300 nan 0.000 0.472 92 L N 2.453 123.636 121.223 -0.067 0.000 2.349 92 L HA 0.514 4.854 4.340 0.000 0.000 0.275 92 L C -0.237 176.491 176.870 -0.238 0.000 1.115 92 L CA -0.054 54.624 54.840 -0.269 0.000 0.820 92 L CB 1.376 43.304 42.059 -0.219 0.000 1.135 92 L HN 0.835 nan 8.230 nan 0.000 0.445 93 S N 2.082 117.448 115.700 -0.557 0.000 2.632 93 S HA 0.463 4.933 4.470 0.000 0.000 0.289 93 S C -1.098 173.164 174.600 -0.563 0.000 1.115 93 S CA -0.713 57.204 58.200 -0.472 0.000 0.889 93 S CB 2.336 65.356 63.200 -0.301 0.000 1.116 93 S HN 0.577 nan 8.310 nan 0.000 0.486 94 Q N 0.972 120.595 119.800 -0.295 0.000 2.337 94 Q HA 0.600 4.940 4.340 0.000 0.000 0.266 94 Q C -1.956 174.126 176.000 0.138 0.000 1.023 94 Q CA -0.438 55.314 55.803 -0.085 0.000 0.829 94 Q CB 1.464 30.137 28.738 -0.109 0.000 1.306 94 Q HN 0.658 nan 8.270 nan 0.000 0.449 95 D N 2.378 122.964 120.400 0.309 0.000 2.671 95 D HA 0.299 4.939 4.640 0.000 0.000 0.273 95 D C -1.311 175.066 176.300 0.128 0.000 1.264 95 D CA -0.525 53.640 54.000 0.275 0.000 0.788 95 D CB 1.486 42.535 40.800 0.416 0.000 1.324 95 D HN 0.522 nan 8.370 nan 0.000 0.424 96 I N 1.723 122.352 120.570 0.099 0.000 2.452 96 I HA 0.229 4.399 4.170 0.000 0.000 0.287 96 I C 0.260 176.374 176.117 -0.004 0.000 1.079 96 I CA 0.247 61.575 61.300 0.047 0.000 1.387 96 I CB 0.122 38.159 38.000 0.062 0.000 1.404 96 I HN 0.175 nan 8.210 nan 0.000 0.522 97 I N 5.776 126.322 120.570 -0.040 0.000 2.404 97 I HA 0.277 4.448 4.170 0.000 0.000 0.293 97 I C -0.048 176.062 176.117 -0.012 0.000 0.992 97 I CA -0.497 60.760 61.300 -0.071 0.000 1.149 97 I CB 1.463 39.376 38.000 -0.146 0.000 1.315 97 I HN 0.439 nan 8.210 nan 0.000 0.446 98 T N 5.992 120.554 114.554 0.013 0.000 2.733 98 T HA 0.412 4.762 4.350 0.000 0.000 0.294 98 T C -0.185 174.547 174.700 0.054 0.000 0.956 98 T CA -0.377 61.744 62.100 0.035 0.000 0.987 98 T CB 0.908 69.802 68.868 0.044 0.000 0.920 98 T HN 0.227 nan 8.240 nan 0.000 0.470 99 V N 2.587 122.533 119.914 0.053 0.000 2.407 99 V HA 0.599 4.719 4.120 0.000 0.000 0.291 99 V C 1.066 177.182 176.094 0.036 0.000 1.018 99 V CA -0.863 61.480 62.300 0.071 0.000 0.842 99 V CB 1.109 32.985 31.823 0.089 0.000 0.996 99 V HN 1.103 nan 8.190 nan 0.000 0.426 100 G N 3.484 112.302 108.800 0.030 0.000 2.390 100 G HA2 0.042 4.002 3.960 0.000 0.000 0.299 100 G HA3 0.042 4.002 3.960 0.000 0.000 0.299 100 G C 1.263 176.176 174.900 0.021 0.000 1.002 100 G CA 1.094 46.201 45.100 0.013 0.000 0.979 100 G HN 2.302 nan 8.290 nan 0.000 0.513 101 G N -1.488 107.330 108.800 0.030 0.000 2.241 101 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 101 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 101 G C 0.532 175.447 174.900 0.025 0.000 0.998 101 G CA 0.254 45.371 45.100 0.028 0.000 0.621 101 G HN 1.256 nan 8.290 nan 0.000 0.519 102 I N 2.959 123.544 120.570 0.025 0.000 2.471 102 I HA 0.380 4.550 4.170 0.000 0.000 0.286 102 I C 0.956 177.086 176.117 0.021 0.000 1.079 102 I CA 0.457 61.769 61.300 0.021 0.000 1.398 102 I CB 1.150 39.164 38.000 0.023 0.000 1.403 102 I HN 0.292 nan 8.210 nan 0.000 0.530 103 T N 3.901 118.465 114.554 0.016 0.000 2.794 103 T HA 0.696 5.046 4.350 0.000 0.000 0.280 103 T C -0.475 174.229 174.700 0.008 0.000 0.987 103 T CA -0.723 61.386 62.100 0.016 0.000 0.993 103 T CB 1.485 70.366 68.868 0.020 0.000 0.939 103 T HN 0.273 nan 8.240 nan 0.000 0.449 104 V N 1.681 121.598 119.914 0.005 0.000 2.577 104 V HA 0.448 4.568 4.120 0.000 0.000 0.303 104 V C 0.289 176.384 176.094 0.003 0.000 1.042 104 V CA -1.065 61.234 62.300 -0.002 0.000 0.872 104 V CB 1.545 33.364 31.823 -0.007 0.000 0.998 104 V HN 1.018 nan 8.190 nan 0.000 0.423 105 T N 4.590 119.148 114.554 0.006 0.000 2.799 105 T HA 0.427 4.777 4.350 0.000 0.000 0.296 105 T C -0.223 174.483 174.700 0.010 0.000 0.947 105 T CA 0.317 62.426 62.100 0.015 0.000 1.141 105 T CB 0.618 69.493 68.868 0.010 0.000 0.891 105 T HN 0.786 nan 8.240 nan 0.000 0.533 106 Q N 3.121 122.940 119.800 0.032 0.000 2.315 106 Q HA 0.444 4.784 4.340 0.000 0.000 0.273 106 Q C -1.231 174.828 176.000 0.098 0.000 1.053 106 Q CA -0.742 55.083 55.803 0.036 0.000 0.817 106 Q CB 1.223 29.965 28.738 0.008 0.000 1.326 106 Q HN 0.446 nan 8.270 nan 0.000 0.423 107 M N 4.821 124.438 119.600 0.027 0.000 2.146 107 M HA 0.430 4.911 4.480 0.000 0.000 0.357 107 M C -0.738 175.557 176.300 -0.009 0.000 1.261 107 M CA -0.195 55.082 55.300 -0.038 0.000 1.106 107 M CB -0.404 32.127 32.600 -0.115 0.000 1.612 107 M HN 0.651 nan 8.290 nan 0.000 0.470 108 F N -0.359 119.420 119.950 -0.285 0.000 2.629 108 F HA 0.890 5.417 4.527 0.000 0.000 0.316 108 F C 0.026 175.546 175.800 -0.467 0.000 1.081 108 F CA -1.660 56.103 58.000 -0.394 0.000 0.954 108 F CB 0.871 39.639 39.000 -0.387 0.000 1.337 108 F HN 0.536 nan 8.300 nan 0.000 0.474 109 G N 0.632 109.084 108.800 -0.580 0.000 2.325 109 G HA2 0.437 4.397 3.960 0.000 0.000 0.298 109 G HA3 0.437 4.397 3.960 0.000 0.000 0.298 109 G C -1.191 173.506 174.900 -0.338 0.000 1.134 109 G CA -0.591 44.114 45.100 -0.660 0.000 0.876 109 G HN 0.705 nan 8.290 nan 0.000 0.452 110 E N 1.587 121.444 120.200 -0.571 0.000 2.089 110 E HA 0.216 4.566 4.350 0.000 0.000 0.284 110 E C -0.206 176.204 176.600 -0.317 0.000 1.023 110 E CA -0.375 55.739 56.400 -0.478 0.000 0.819 110 E CB 1.703 30.866 29.700 -0.894 0.000 1.076 110 E HN 0.205 nan 8.360 nan 0.000 0.396 111 V N 3.667 123.543 119.914 -0.063 0.000 2.508 111 V HA 0.008 4.128 4.120 0.000 0.000 0.281 111 V C 1.339 177.382 176.094 -0.085 0.000 1.041 111 V CA 0.408 62.676 62.300 -0.053 0.000 1.016 111 V CB 1.018 32.761 31.823 -0.132 0.000 0.984 111 V HN 0.858 nan 8.190 nan 0.000 0.478 112 T N 0.700 115.197 114.554 -0.095 0.000 2.969 112 T HA 0.316 4.666 4.350 0.000 0.000 0.250 112 T C 0.254 174.749 174.700 -0.341 0.000 1.021 112 T CA -0.150 61.907 62.100 -0.073 0.000 1.003 112 T CB 0.279 69.196 68.868 0.082 0.000 1.040 112 T HN 0.684 nan 8.240 nan 0.000 0.492 113 E N 1.586 121.481 120.200 -0.509 0.000 2.321 113 E HA 0.645 4.995 4.350 0.000 0.000 0.278 113 E C -1.061 175.134 176.600 -0.674 0.000 0.902 113 E CA -0.921 54.862 56.400 -1.028 0.000 0.758 113 E CB 2.606 31.824 29.700 -0.802 0.000 1.213 113 E HN 0.519 nan 8.360 nan 0.000 0.426 114 M N -0.819 118.413 119.600 -0.613 0.000 2.490 114 M HA 0.516 4.996 4.480 0.000 0.000 0.286 114 M C -3.165 173.118 176.300 -0.027 0.000 1.185 114 M CA -2.107 52.971 55.300 -0.371 0.000 0.912 114 M CB 1.767 33.969 32.600 -0.663 0.000 1.744 114 M HN 0.050 nan 8.290 nan 0.000 0.494 115 P HA 0.143 nan 4.420 nan 0.000 0.267 115 P C 0.356 177.834 177.300 0.297 0.000 1.201 115 P CA 0.245 63.496 63.100 0.251 0.000 0.775 115 P CB 0.539 32.435 31.700 0.327 0.000 0.854 116 A N 3.086 126.040 122.820 0.223 0.000 1.902 116 A HA -0.070 4.251 4.320 0.000 0.000 0.217 116 A C 0.897 178.577 177.584 0.160 0.000 1.181 116 A CA 1.310 53.458 52.037 0.185 0.000 0.623 116 A CB -0.825 18.250 19.000 0.124 0.000 0.818 116 A HN 0.506 nan 8.150 nan 0.000 0.443 117 L N -0.292 121.005 121.223 0.123 0.000 2.307 117 L HA 0.352 4.692 4.340 0.000 0.000 0.284 117 L C -1.882 174.947 176.870 -0.069 0.000 1.023 117 L CA -1.803 53.046 54.840 0.014 0.000 0.810 117 L CB 2.202 44.261 42.059 -0.000 0.000 1.231 117 L HN 0.061 nan 8.230 nan 0.000 0.423 118 P HA 0.096 nan 4.420 nan 0.000 0.268 118 P C 1.006 178.109 177.300 -0.328 0.000 1.329 118 P CA 0.106 63.010 63.100 -0.327 0.000 0.899 118 P CB 0.174 31.674 31.700 -0.333 0.000 1.378 119 F N 1.095 120.999 119.950 -0.077 0.000 2.293 119 F HA -0.056 4.471 4.527 0.000 0.000 0.300 119 F C 2.528 178.313 175.800 -0.025 0.000 1.086 119 F CA 1.223 59.141 58.000 -0.138 0.000 1.375 119 F CB -1.131 37.760 39.000 -0.181 0.000 1.045 119 F HN -0.103 nan 8.300 nan 0.000 0.516 120 M N -0.683 119.026 119.600 0.181 0.000 2.394 120 M HA -0.036 4.444 4.480 0.000 0.000 0.264 120 M C 1.024 177.361 176.300 0.060 0.000 1.073 120 M CA 1.829 57.238 55.300 0.181 0.000 1.111 120 M CB -0.503 32.185 32.600 0.146 0.000 1.401 120 M HN 0.175 nan 8.290 nan 0.000 0.448 121 L N 0.924 122.140 121.223 -0.012 0.000 2.628 121 L HA 0.441 4.781 4.340 0.000 0.000 0.229 121 L C 0.850 177.654 176.870 -0.110 0.000 1.137 121 L CA -0.706 54.094 54.840 -0.066 0.000 0.909 121 L CB -0.365 41.659 42.059 -0.057 0.000 1.137 121 L HN 0.312 nan 8.230 nan 0.000 0.470 122 A N 0.203 122.907 122.820 -0.193 0.000 2.401 122 A HA 0.189 4.510 4.320 0.000 0.000 0.259 122 A C 1.086 178.415 177.584 -0.426 0.000 1.103 122 A CA -0.332 51.387 52.037 -0.530 0.000 0.789 122 A CB 0.491 18.823 19.000 -1.114 0.000 1.035 122 A HN 0.145 nan 8.150 nan 0.000 0.491 123 E N 1.299 121.204 120.200 -0.491 0.000 2.208 123 E HA -0.028 4.322 4.350 0.000 0.000 0.193 123 E C 0.196 176.465 176.600 -0.553 0.000 0.988 123 E CA 0.689 56.808 56.400 -0.469 0.000 0.828 123 E CB -0.233 29.157 29.700 -0.517 0.000 0.763 123 E HN 0.727 nan 8.360 nan 0.000 0.478 124 F N -0.017 119.605 119.950 -0.546 0.000 2.378 124 F HA 0.373 4.900 4.527 0.000 0.000 0.325 124 F C 0.953 176.613 175.800 -0.232 0.000 1.097 124 F CA -0.983 56.760 58.000 -0.429 0.000 1.079 124 F CB 0.635 39.403 39.000 -0.388 0.000 1.240 124 F HN -0.346 nan 8.300 nan 0.000 0.519 125 D N 0.259 120.682 120.400 0.039 0.000 2.327 125 D HA 0.256 4.897 4.640 0.000 0.000 0.205 125 D C 0.790 177.075 176.300 -0.025 0.000 0.989 125 D CA 0.851 54.819 54.000 -0.052 0.000 0.873 125 D CB 0.756 41.711 40.800 0.259 0.000 0.955 125 D HN 0.772 nan 8.370 nan 0.000 0.515 126 G N -0.394 108.502 108.800 0.160 0.000 2.619 126 G HA2 0.490 4.450 3.960 0.000 0.000 0.305 126 G HA3 0.490 4.450 3.960 0.000 0.000 0.305 126 G C -1.784 173.150 174.900 0.057 0.000 1.330 126 G CA -0.437 44.707 45.100 0.072 0.000 0.789 126 G HN -0.058 nan 8.290 nan 0.000 0.487 127 V N -0.242 119.668 119.914 -0.007 0.000 2.686 127 V HA 0.559 4.679 4.120 0.000 0.000 0.306 127 V C -0.531 175.501 176.094 -0.105 0.000 1.065 127 V CA -0.731 61.527 62.300 -0.070 0.000 0.894 127 V CB 1.801 33.657 31.823 0.055 0.000 1.004 127 V HN 0.626 nan 8.190 nan 0.000 0.424 128 V N 3.382 123.149 119.914 -0.246 0.000 2.311 128 V HA 0.565 4.685 4.120 0.000 0.000 0.275 128 V C 0.916 176.980 176.094 -0.050 0.000 1.022 128 V CA -0.270 61.925 62.300 -0.176 0.000 0.830 128 V CB 1.421 33.078 31.823 -0.275 0.000 1.012 128 V HN 1.008 nan 8.190 nan 0.000 0.452 129 G N 5.176 113.978 108.800 0.003 0.000 2.358 129 G HA2 0.401 4.362 3.960 0.000 0.000 0.273 129 G HA3 0.401 4.362 3.960 0.000 0.000 0.273 129 G C 0.468 175.383 174.900 0.026 0.000 1.215 129 G CA -0.429 44.697 45.100 0.042 0.000 0.910 129 G HN 0.546 nan 8.290 nan 0.000 0.467 130 M N 2.890 122.496 119.600 0.010 0.000 2.404 130 M HA 0.191 4.671 4.480 0.000 0.000 0.271 130 M C 1.383 177.784 176.300 0.169 0.000 1.128 130 M CA -0.542 54.719 55.300 -0.064 0.000 0.982 130 M CB 0.322 32.710 32.600 -0.353 0.000 1.445 130 M HN 0.542 nan 8.290 nan 0.000 0.495 131 G N 0.234 109.159 108.800 0.208 0.000 2.489 131 G HA2 0.422 4.382 3.960 0.000 0.000 0.271 131 G HA3 0.422 4.382 3.960 0.000 0.000 0.271 131 G C -0.559 174.359 174.900 0.031 0.000 1.427 131 G CA -0.443 44.811 45.100 0.257 0.000 1.057 131 G HN 0.146 nan 8.290 nan 0.000 0.532 132 F N -1.505 118.439 119.950 -0.009 0.000 2.380 132 F HA 0.399 4.926 4.527 0.000 0.000 0.319 132 F C 1.587 177.385 175.800 -0.003 0.000 1.113 132 F CA -0.616 57.363 58.000 -0.036 0.000 1.056 132 F CB 1.417 40.326 39.000 -0.152 0.000 1.289 132 F HN 0.251 nan 8.300 nan 0.000 0.515 133 I N 0.562 121.253 120.570 0.201 0.000 2.361 133 I HA -0.227 3.943 4.170 0.000 0.000 0.251 133 I C 1.733 177.901 176.117 0.085 0.000 1.133 133 I CA 1.286 62.650 61.300 0.106 0.000 1.413 133 I CB -0.096 37.948 38.000 0.072 0.000 1.073 133 I HN 0.668 nan 8.210 nan 0.000 0.424 134 E N 0.355 120.609 120.200 0.089 0.000 2.219 134 E HA -0.286 4.065 4.350 0.000 0.000 0.198 134 E C 1.765 178.390 176.600 0.042 0.000 0.998 134 E CA 1.248 57.667 56.400 0.033 0.000 0.818 134 E CB -0.032 29.651 29.700 -0.028 0.000 0.741 134 E HN 0.607 nan 8.360 nan 0.000 0.477 135 Q N -1.090 118.755 119.800 0.076 0.000 2.246 135 Q HA 0.314 4.654 4.340 0.000 0.000 0.222 135 Q C -0.213 175.838 176.000 0.084 0.000 0.851 135 Q CA -0.045 55.807 55.803 0.080 0.000 0.945 135 Q CB 1.052 29.852 28.738 0.103 0.000 1.122 135 Q HN 0.121 nan 8.270 nan 0.000 0.508 136 A N 1.560 124.423 122.820 0.071 0.000 2.491 136 A HA 0.181 4.501 4.320 0.000 0.000 0.261 136 A C 0.088 177.692 177.584 0.034 0.000 1.101 136 A CA -0.130 51.935 52.037 0.046 0.000 0.772 136 A CB -0.278 18.733 19.000 0.018 0.000 1.043 136 A HN 0.278 nan 8.150 nan 0.000 0.501 137 I N 2.122 122.720 120.570 0.047 0.000 2.710 137 I HA 0.241 4.411 4.170 0.000 0.000 0.286 137 I C 1.568 177.675 176.117 -0.016 0.000 1.181 137 I CA 1.616 62.943 61.300 0.046 0.000 1.430 137 I CB 0.417 38.488 38.000 0.119 0.000 1.367 137 I HN 1.022 nan 8.210 nan 0.000 0.577 138 G N 4.559 113.353 108.800 -0.009 0.000 2.184 138 G HA2 -0.368 3.592 3.960 0.000 0.000 0.264 138 G HA3 -0.368 3.592 3.960 0.000 0.000 0.264 138 G C 0.769 175.647 174.900 -0.037 0.000 0.975 138 G CA 0.320 45.399 45.100 -0.035 0.000 0.642 138 G HN 0.678 nan 8.290 nan 0.000 0.536 139 R N -2.491 117.995 120.500 -0.022 0.000 3.770 139 R HA -0.187 4.153 4.340 0.000 0.000 0.305 139 R C 0.898 177.180 176.300 -0.030 0.000 1.184 139 R CA 1.211 57.301 56.100 -0.017 0.000 0.823 139 R CB -2.606 27.686 30.300 -0.013 0.000 1.285 139 R HN 1.560 nan 8.270 nan 0.000 0.499 140 V N -1.939 117.945 119.914 -0.051 0.000 2.583 140 V HA 0.320 4.441 4.120 0.000 0.000 0.287 140 V C 1.043 177.112 176.094 -0.042 0.000 1.051 140 V CA -0.473 61.789 62.300 -0.065 0.000 1.010 140 V CB 1.648 33.404 31.823 -0.111 0.000 0.988 140 V HN 0.181 nan 8.190 nan 0.000 0.478 141 T N 7.322 121.855 114.554 -0.035 0.000 2.831 141 T HA 0.176 4.526 4.350 0.000 0.000 0.291 141 T C -2.112 172.578 174.700 -0.017 0.000 0.981 141 T CA 0.047 62.136 62.100 -0.018 0.000 1.174 141 T CB 0.154 69.009 68.868 -0.021 0.000 0.929 141 T HN 0.703 nan 8.240 nan 0.000 0.532 142 P HA 0.217 nan 4.420 nan 0.000 0.272 142 P C 1.199 178.515 177.300 0.026 0.000 1.223 142 P CA -0.518 62.592 63.100 0.017 0.000 0.784 142 P CB 0.593 32.322 31.700 0.049 0.000 0.923 143 I N 1.312 121.900 120.570 0.029 0.000 2.194 143 I HA -0.299 3.871 4.170 0.000 0.000 0.246 143 I C 1.757 177.923 176.117 0.082 0.000 1.093 143 I CA 1.699 63.023 61.300 0.040 0.000 1.355 143 I CB -0.171 37.851 38.000 0.037 0.000 1.046 143 I HN 0.247 nan 8.210 nan 0.000 0.413 144 F N 1.518 121.444 119.950 -0.039 0.000 2.259 144 F HA -0.162 4.365 4.527 0.000 0.000 0.298 144 F C 1.883 177.692 175.800 0.015 0.000 1.088 144 F CA 1.638 59.627 58.000 -0.017 0.000 1.358 144 F CB -0.402 38.590 39.000 -0.014 0.000 1.040 144 F HN 0.124 nan 8.300 nan 0.000 0.505 145 D N -0.108 120.308 120.400 0.027 0.000 2.123 145 D HA -0.201 4.439 4.640 0.000 0.000 0.196 145 D C 1.917 178.155 176.300 -0.104 0.000 0.992 145 D CA 1.359 55.328 54.000 -0.053 0.000 0.833 145 D CB -0.219 40.586 40.800 0.007 0.000 0.954 145 D HN 0.196 nan 8.370 nan 0.000 0.455 146 N N -0.115 118.540 118.700 -0.075 0.000 2.331 146 N HA -0.023 4.718 4.740 0.000 0.000 0.180 146 N C 1.826 177.272 175.510 -0.108 0.000 1.019 146 N CA 0.391 53.397 53.050 -0.072 0.000 0.881 146 N CB 0.087 38.550 38.487 -0.040 0.000 0.972 146 N HN 0.292 nan 8.380 nan 0.000 0.435 147 I N 0.882 121.355 120.570 -0.162 0.000 2.286 147 I HA -0.166 4.005 4.170 0.000 0.000 0.245 147 I C 2.041 177.993 176.117 -0.274 0.000 1.104 147 I CA 0.601 61.784 61.300 -0.196 0.000 1.397 147 I CB -0.119 37.775 38.000 -0.176 0.000 1.072 147 I HN -0.016 nan 8.210 nan 0.000 0.417 148 I N 0.402 120.708 120.570 -0.440 0.000 2.145 148 I HA -0.379 3.791 4.170 0.000 0.000 0.244 148 I C 2.576 178.593 176.117 -0.166 0.000 1.075 148 I CA 1.569 62.669 61.300 -0.334 0.000 1.332 148 I CB -0.301 37.495 38.000 -0.340 0.000 1.033 148 I HN 0.174 nan 8.210 nan 0.000 0.410 149 S N -0.288 115.334 115.700 -0.130 0.000 2.399 149 S HA -0.248 4.222 4.470 0.000 0.000 0.231 149 S C 1.879 176.441 174.600 -0.063 0.000 1.022 149 S CA 1.138 59.291 58.200 -0.078 0.000 0.983 149 S CB -0.271 62.892 63.200 -0.061 0.000 0.803 149 S HN 0.488 nan 8.310 nan 0.000 0.480 150 Q N 0.097 119.855 119.800 -0.071 0.000 2.291 150 Q HA 0.039 4.379 4.340 0.000 0.000 0.205 150 Q C 1.322 177.296 176.000 -0.043 0.000 0.970 150 Q CA 0.552 56.325 55.803 -0.049 0.000 0.876 150 Q CB -0.250 28.460 28.738 -0.046 0.000 0.935 150 Q HN 0.650 nan 8.270 nan 0.000 0.455 151 G N 0.565 109.331 108.800 -0.056 0.000 2.273 151 G HA2 -0.255 3.705 3.960 0.000 0.000 0.280 151 G HA3 -0.255 3.705 3.960 0.000 0.000 0.280 151 G C 0.611 175.495 174.900 -0.027 0.000 1.047 151 G CA 0.445 45.520 45.100 -0.041 0.000 0.869 151 G HN 0.365 nan 8.290 nan 0.000 0.502 152 V N -3.042 116.855 119.914 -0.029 0.000 2.992 152 V HA 0.461 4.581 4.120 0.000 0.000 0.250 152 V C 1.547 177.643 176.094 0.003 0.000 1.090 152 V CA 0.592 62.886 62.300 -0.010 0.000 1.101 152 V CB -0.155 31.663 31.823 -0.008 0.000 0.743 152 V HN 0.382 nan 8.190 nan 0.000 0.468 153 L N 1.230 122.455 121.223 0.002 0.000 2.375 153 L HA 0.357 4.697 4.340 0.000 0.000 0.271 153 L C 1.680 178.573 176.870 0.039 0.000 1.107 153 L CA -0.198 54.664 54.840 0.036 0.000 0.806 153 L CB 1.210 43.308 42.059 0.065 0.000 1.146 153 L HN 0.102 nan 8.230 nan 0.000 0.447 154 K N 1.815 122.246 120.400 0.051 0.000 2.074 154 K HA -0.147 4.173 4.320 0.000 0.000 0.209 154 K C 0.001 176.627 176.600 0.044 0.000 1.048 154 K CA 1.524 57.837 56.287 0.044 0.000 0.926 154 K CB 0.305 32.835 32.500 0.049 0.000 0.713 154 K HN 0.782 nan 8.250 nan 0.000 0.444 155 E N -0.868 119.371 120.200 0.065 0.000 2.433 155 E HA 0.178 4.529 4.350 0.000 0.000 0.278 155 E C -1.428 175.245 176.600 0.122 0.000 0.976 155 E CA -0.949 55.490 56.400 0.065 0.000 0.793 155 E CB 0.925 30.649 29.700 0.040 0.000 1.311 155 E HN -0.111 nan 8.360 nan 0.000 0.460 156 D N 1.558 122.031 120.400 0.121 0.000 2.767 156 D HA 0.175 4.815 4.640 0.000 0.000 0.231 156 D C -0.356 176.135 176.300 0.317 0.000 1.105 156 D CA 0.357 54.490 54.000 0.221 0.000 1.024 156 D CB 0.236 41.121 40.800 0.141 0.000 1.123 156 D HN 0.388 nan 8.370 nan 0.000 0.470 157 V N -1.459 118.648 119.914 0.322 0.000 3.188 157 V HA 0.876 4.996 4.120 0.000 0.000 0.305 157 V C -1.253 174.882 176.094 0.069 0.000 1.232 157 V CA -1.198 61.144 62.300 0.070 0.000 1.043 157 V CB 2.321 34.110 31.823 -0.057 0.000 1.068 157 V HN 0.024 nan 8.190 nan 0.000 0.439 158 F N 0.639 120.496 119.950 -0.154 0.000 2.631 158 F HA 0.982 5.509 4.527 0.000 0.000 0.308 158 F C -0.401 175.356 175.800 -0.070 0.000 1.097 158 F CA -0.355 57.520 58.000 -0.208 0.000 0.952 158 F CB 1.397 40.089 39.000 -0.513 0.000 1.307 158 F HN 0.886 nan 8.300 nan 0.000 0.450 159 S N 0.753 116.524 115.700 0.118 0.000 2.632 159 S HA 0.848 5.318 4.470 0.000 0.000 0.289 159 S C -1.709 172.836 174.600 -0.092 0.000 1.115 159 S CA -0.717 57.523 58.200 0.065 0.000 0.889 159 S CB 2.100 65.347 63.200 0.078 0.000 1.116 159 S HN 0.543 nan 8.310 nan 0.000 0.486 160 F N 1.380 121.104 119.950 -0.378 0.000 2.518 160 F HA 0.499 5.026 4.527 0.000 0.000 0.323 160 F C -0.866 174.541 175.800 -0.656 0.000 1.129 160 F CA -0.769 56.981 58.000 -0.417 0.000 0.920 160 F CB 1.726 40.483 39.000 -0.405 0.000 1.160 160 F HN 0.766 nan 8.300 nan 0.000 0.440 161 Y N 4.693 124.774 120.300 -0.365 0.000 2.328 161 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 161 Y C -1.930 174.034 175.900 0.106 0.000 0.966 161 Y CA -1.314 56.697 58.100 -0.148 0.000 1.136 161 Y CB 0.540 39.043 38.460 0.071 0.000 1.170 161 Y HN 0.415 nan 8.280 nan 0.000 0.470 162 Y N 5.062 124.989 120.300 -0.622 0.000 2.328 162 Y HA 0.319 4.869 4.550 0.000 0.000 0.336 162 Y C 0.186 175.707 175.900 -0.631 0.000 0.960 162 Y CA -1.660 56.048 58.100 -0.653 0.000 1.134 162 Y CB 1.347 39.364 38.460 -0.738 0.000 1.166 162 Y HN 0.706 nan 8.280 nan 0.000 0.464 163 N N 2.251 120.774 118.700 -0.295 0.000 2.513 163 N HA 0.283 5.024 4.740 0.000 0.000 0.274 163 N C -0.316 175.249 175.510 0.091 0.000 1.189 163 N CA -0.694 52.351 53.050 -0.009 0.000 0.975 163 N CB 0.896 39.441 38.487 0.096 0.000 1.157 163 N HN 0.558 nan 8.380 nan 0.000 0.465 164 R N 0.919 121.384 120.500 -0.057 0.000 2.694 164 R HA -0.014 4.326 4.340 0.000 0.000 0.268 164 R C -0.600 175.705 176.300 0.009 0.000 1.061 164 R CA -0.237 55.832 56.100 -0.052 0.000 1.133 164 R CB 0.217 30.403 30.300 -0.190 0.000 1.020 164 R HN 0.528 nan 8.270 nan 0.000 0.475 165 D N 0.563 120.976 120.400 0.022 0.000 2.339 165 D HA 0.127 4.767 4.640 0.000 0.000 0.256 165 D C -0.812 175.497 176.300 0.015 0.000 1.214 165 D CA 0.636 54.639 54.000 0.004 0.000 0.877 165 D CB 0.703 41.499 40.800 -0.007 0.000 1.111 165 D HN 0.285 nan 8.370 nan 0.000 0.478 172 L N 2.289 123.593 121.223 0.135 0.000 2.559 172 L HA 0.446 4.787 4.340 0.000 0.000 0.274 172 L C 1.702 178.654 176.870 0.137 0.000 1.205 172 L CA 1.473 56.397 54.840 0.140 0.000 0.907 172 L CB 0.282 42.452 42.059 0.186 0.000 1.153 172 L HN 1.038 nan 8.230 nan 0.000 0.490 173 G N 2.485 111.327 108.800 0.070 0.000 2.448 173 G HA2 0.389 4.349 3.960 0.000 0.000 0.218 173 G HA3 0.389 4.349 3.960 0.000 0.000 0.218 173 G C 0.564 175.517 174.900 0.088 0.000 1.135 173 G CA 0.693 45.816 45.100 0.037 0.000 0.784 173 G HN 0.997 nan 8.290 nan 0.000 0.543 174 G N -1.928 106.934 108.800 0.103 0.000 2.320 174 G HA2 0.488 4.448 3.960 0.000 0.000 0.296 174 G HA3 0.488 4.448 3.960 0.000 0.000 0.296 174 G C -2.041 172.964 174.900 0.175 0.000 1.306 174 G CA -0.404 44.752 45.100 0.094 0.000 0.836 174 G HN 0.375 nan 8.290 nan 0.000 0.517 175 Q N -0.516 119.395 119.800 0.186 0.000 2.378 175 Q HA 0.475 4.816 4.340 0.000 0.000 0.262 175 Q C -1.917 174.033 176.000 -0.082 0.000 0.978 175 Q CA -0.743 55.109 55.803 0.082 0.000 0.918 175 Q CB 2.480 31.304 28.738 0.143 0.000 1.415 175 Q HN 0.848 nan 8.270 nan 0.000 0.409 176 I N 3.606 123.997 120.570 -0.298 0.000 2.359 176 I HA 0.542 4.712 4.170 0.000 0.000 0.294 176 I C -1.266 174.664 176.117 -0.310 0.000 0.987 176 I CA -0.765 60.194 61.300 -0.569 0.000 1.225 176 I CB 1.352 38.670 38.000 -1.137 0.000 1.366 176 I HN 0.414 nan 8.210 nan 0.000 0.466 177 V N 8.003 127.811 119.914 -0.177 0.000 2.459 177 V HA 0.398 4.518 4.120 0.000 0.000 0.295 177 V C -0.066 176.022 176.094 -0.009 0.000 1.029 177 V CA -0.617 61.667 62.300 -0.027 0.000 0.874 177 V CB 1.580 33.470 31.823 0.111 0.000 0.985 177 V HN 0.554 nan 8.190 nan 0.000 0.438 178 L N 4.243 125.480 121.223 0.024 0.000 2.282 178 L HA 0.744 5.084 4.340 0.000 0.000 0.288 178 L C 1.150 178.130 176.870 0.184 0.000 1.033 178 L CA 0.056 54.980 54.840 0.140 0.000 0.807 178 L CB 1.268 43.416 42.059 0.149 0.000 1.209 178 L HN 0.915 nan 8.230 nan 0.000 0.423 179 G N 1.854 110.808 108.800 0.258 0.000 2.176 179 G HA2 -0.003 3.957 3.960 0.000 0.000 0.232 179 G HA3 -0.003 3.957 3.960 0.000 0.000 0.232 179 G C 0.239 175.218 174.900 0.132 0.000 0.986 179 G CA -0.100 45.115 45.100 0.192 0.000 0.643 179 G HN 1.262 nan 8.290 nan 0.000 0.522 180 G N -1.724 107.149 108.800 0.121 0.000 2.356 180 G HA2 0.657 4.617 3.960 0.000 0.000 0.281 180 G HA3 0.657 4.617 3.960 0.000 0.000 0.281 180 G C -1.009 173.977 174.900 0.143 0.000 1.246 180 G CA 0.689 45.852 45.100 0.104 0.000 0.889 180 G HN 1.226 nan 8.290 nan 0.000 0.486 181 S N -0.306 115.518 115.700 0.207 0.000 2.570 181 S HA 0.615 5.085 4.470 0.000 0.000 0.286 181 S C -1.795 173.010 174.600 0.342 0.000 1.099 181 S CA -0.501 57.923 58.200 0.373 0.000 0.913 181 S CB 2.057 65.507 63.200 0.417 0.000 1.085 181 S HN 0.684 nan 8.310 nan 0.000 0.480 182 D N 2.300 122.919 120.400 0.364 0.000 2.412 182 D HA 0.364 5.004 4.640 0.000 0.000 0.224 182 D C -1.639 174.597 176.300 -0.108 0.000 1.093 182 D CA -2.239 51.850 54.000 0.148 0.000 0.850 182 D CB 1.386 42.311 40.800 0.208 0.000 1.046 182 D HN 0.086 nan 8.370 nan 0.000 0.507 183 P HA -0.102 nan 4.420 nan 0.000 0.234 183 P C 0.995 177.856 177.300 -0.732 0.000 1.167 183 P CA 0.439 63.022 63.100 -0.862 0.000 0.763 183 P CB 0.519 31.884 31.700 -0.558 0.000 0.835 184 Q N -0.501 118.961 119.800 -0.563 0.000 2.291 184 Q HA -0.145 4.196 4.340 0.000 0.000 0.205 184 Q C 1.114 176.665 176.000 -0.749 0.000 0.970 184 Q CA 1.426 56.838 55.803 -0.652 0.000 0.876 184 Q CB -0.614 27.663 28.738 -0.768 0.000 0.935 184 Q HN 0.651 nan 8.270 nan 0.000 0.455 185 H N -1.971 116.832 119.070 -0.444 0.000 2.755 185 H HA 0.129 4.686 4.556 0.000 0.000 0.273 185 H C -0.468 174.672 175.328 -0.313 0.000 1.055 185 H CA -0.372 55.383 56.048 -0.489 0.000 1.191 185 H CB 0.513 29.894 29.762 -0.634 0.000 1.536 185 H HN 0.153 nan 8.280 nan 0.000 0.529 186 Y N -0.439 119.614 120.300 -0.411 0.000 2.634 186 Y HA 0.556 5.107 4.550 0.000 0.000 0.340 186 Y C -0.884 174.845 175.900 -0.286 0.000 1.058 186 Y CA -1.652 56.233 58.100 -0.358 0.000 1.081 186 Y CB 1.303 39.422 38.460 -0.568 0.000 1.295 186 Y HN 0.055 nan 8.280 nan 0.000 0.487 187 E N 0.864 121.015 120.200 -0.082 0.000 2.369 187 E HA 0.670 5.020 4.350 0.000 0.000 0.270 187 E C 0.211 176.807 176.600 -0.007 0.000 0.909 187 E CA -0.867 55.463 56.400 -0.118 0.000 0.775 187 E CB 2.000 31.648 29.700 -0.088 0.000 1.270 187 E HN 1.411 nan 8.360 nan 0.000 0.445 188 G N 1.765 110.545 108.800 -0.034 0.000 2.552 188 G HA2 -0.258 3.702 3.960 0.000 0.000 0.265 188 G HA3 -0.258 3.702 3.960 0.000 0.000 0.265 188 G C -0.744 174.149 174.900 -0.013 0.000 1.234 188 G CA 0.051 45.149 45.100 -0.003 0.000 0.944 188 G HN 0.732 nan 8.290 nan 0.000 0.568 189 N N -0.493 118.168 118.700 -0.065 0.000 2.292 189 N HA 0.606 5.347 4.740 0.000 0.000 0.303 189 N C -0.715 174.568 175.510 -0.379 0.000 1.140 189 N CA -0.584 52.362 53.050 -0.174 0.000 0.788 189 N CB 1.341 39.751 38.487 -0.129 0.000 1.361 189 N HN 0.291 nan 8.380 nan 0.000 0.489 190 F N 0.838 120.609 119.950 -0.297 0.000 2.518 190 F HA 0.128 4.656 4.527 0.000 0.000 0.359 190 F C 0.795 176.193 175.800 -0.671 0.000 1.118 190 F CA 0.429 58.136 58.000 -0.489 0.000 1.287 190 F CB 0.295 38.869 39.000 -0.710 0.000 1.132 190 F HN 0.303 nan 8.300 nan 0.000 0.587 191 H N 1.421 120.446 119.070 -0.073 0.000 2.529 191 H HA 0.409 4.966 4.556 0.000 0.000 0.348 191 H C -1.311 173.919 175.328 -0.164 0.000 1.079 191 H CA -0.705 55.336 56.048 -0.012 0.000 1.198 191 H CB 0.959 30.794 29.762 0.121 0.000 1.521 191 H HN 0.430 nan 8.280 nan 0.000 0.514 192 Y N 2.013 122.402 120.300 0.148 0.000 2.420 192 Y HA 0.475 5.025 4.550 0.000 0.000 0.334 192 Y C -0.356 175.563 175.900 0.032 0.000 1.094 192 Y CA -0.914 57.190 58.100 0.008 0.000 1.126 192 Y CB 1.080 39.512 38.460 -0.048 0.000 1.217 192 Y HN 0.412 nan 8.280 nan 0.000 0.462 193 I N 1.980 122.620 120.570 0.117 0.000 2.465 193 I HA 0.268 4.438 4.170 0.000 0.000 0.291 193 I C -0.576 175.582 176.117 0.069 0.000 1.014 193 I CA -0.676 60.675 61.300 0.084 0.000 1.093 193 I CB 1.535 39.572 38.000 0.063 0.000 1.267 193 I HN 0.563 nan 8.210 nan 0.000 0.431 194 N N 5.051 123.787 118.700 0.059 0.000 2.479 194 N HA 0.343 5.083 4.740 0.000 0.000 0.257 194 N C -0.679 174.857 175.510 0.042 0.000 1.232 194 N CA -0.549 52.528 53.050 0.046 0.000 0.920 194 N CB 0.631 39.133 38.487 0.024 0.000 1.105 194 N HN 0.403 nan 8.380 nan 0.000 0.444 195 L N 2.729 123.978 121.223 0.045 0.000 2.461 195 L HA 0.001 4.341 4.340 0.000 0.000 0.272 195 L C 1.571 178.432 176.870 -0.015 0.000 1.197 195 L CA -0.546 54.309 54.840 0.025 0.000 0.836 195 L CB 0.399 42.446 42.059 -0.020 0.000 1.105 195 L HN 0.609 nan 8.230 nan 0.000 0.477 196 I N 1.013 121.572 120.570 -0.019 0.000 2.099 196 I HA -0.168 4.002 4.170 0.000 0.000 0.239 196 I C 1.056 177.135 176.117 -0.063 0.000 1.066 196 I CA 1.738 63.020 61.300 -0.030 0.000 1.324 196 I CB -0.887 37.100 38.000 -0.021 0.000 1.037 196 I HN 0.717 nan 8.210 nan 0.000 0.401 197 K N 0.161 120.498 120.400 -0.106 0.000 2.508 197 K HA 0.362 4.682 4.320 0.000 0.000 0.260 197 K C -0.261 176.164 176.600 -0.292 0.000 0.949 197 K CA -0.657 55.535 56.287 -0.158 0.000 0.834 197 K CB 1.905 34.324 32.500 -0.135 0.000 1.365 197 K HN 0.079 nan 8.250 nan 0.000 0.437 198 T N -2.090 112.253 114.554 -0.352 0.000 2.802 198 T HA 0.374 4.724 4.350 0.000 0.000 0.305 198 T C 1.141 175.348 174.700 -0.820 0.000 1.053 198 T CA 0.926 62.629 62.100 -0.662 0.000 1.058 198 T CB 0.459 69.057 68.868 -0.450 0.000 0.988 198 T HN 1.244 nan 8.240 nan 0.000 0.539 199 G N -0.534 107.331 108.800 -1.557 0.000 2.213 199 G HA2 -0.115 3.845 3.960 0.000 0.000 0.236 199 G HA3 -0.115 3.845 3.960 0.000 0.000 0.236 199 G C 0.082 174.599 174.900 -0.638 0.000 0.991 199 G CA 0.067 44.616 45.100 -0.919 0.000 0.629 199 G HN 1.648 nan 8.290 nan 0.000 0.517 200 V N -0.120 119.349 119.914 -0.742 0.000 2.891 200 V HA 0.656 4.777 4.120 0.000 0.000 0.304 200 V C -1.003 175.025 176.094 -0.109 0.000 1.171 200 V CA -1.067 61.108 62.300 -0.209 0.000 0.943 200 V CB 1.308 33.085 31.823 -0.077 0.000 1.037 200 V HN 0.402 nan 8.190 nan 0.000 0.427 201 W N 5.246 126.708 121.300 0.269 0.000 1.395 201 W HA 0.463 5.123 4.660 0.000 0.000 0.451 201 W C 0.496 177.107 176.519 0.152 0.000 0.619 201 W CA -0.023 57.485 57.345 0.271 0.000 2.212 201 W CB 0.171 29.800 29.460 0.283 0.000 1.537 201 W HN 0.575 nan 8.180 nan 0.000 0.275 202 Q N 2.604 122.552 119.800 0.247 0.000 2.347 202 Q HA 0.606 4.946 4.340 0.000 0.000 0.271 202 Q C -0.592 175.467 176.000 0.098 0.000 1.064 202 Q CA -0.806 55.087 55.803 0.149 0.000 0.800 202 Q CB 1.971 30.765 28.738 0.093 0.000 1.304 202 Q HN 0.424 nan 8.270 nan 0.000 0.438 203 I N -1.012 119.603 120.570 0.076 0.000 3.042 203 I HA 0.516 4.686 4.170 0.000 0.000 0.310 203 I C -0.710 175.420 176.117 0.023 0.000 1.117 203 I CA -1.232 60.096 61.300 0.046 0.000 1.003 203 I CB 2.143 40.170 38.000 0.045 0.000 1.228 203 I HN 0.440 nan 8.210 nan 0.000 0.443 204 Q N 2.993 122.799 119.800 0.010 0.000 2.352 204 Q HA 0.339 4.679 4.340 0.000 0.000 0.260 204 Q C -0.984 175.002 176.000 -0.024 0.000 0.976 204 Q CA 0.273 56.075 55.803 -0.001 0.000 0.881 204 Q CB 1.455 30.188 28.738 -0.008 0.000 1.235 204 Q HN 0.743 nan 8.270 nan 0.000 0.419 205 M N 2.631 122.215 119.600 -0.026 0.000 2.393 205 M HA 0.253 4.733 4.480 0.000 0.000 0.316 205 M C -0.606 175.677 176.300 -0.027 0.000 1.087 205 M CA -0.390 54.878 55.300 -0.053 0.000 0.937 205 M CB 0.970 33.506 32.600 -0.107 0.000 1.668 205 M HN 0.256 nan 8.290 nan 0.000 0.438 206 K N 2.463 122.853 120.400 -0.016 0.000 2.537 206 K HA 0.629 4.949 4.320 0.000 0.000 0.206 206 K C -0.424 176.245 176.600 0.115 0.000 1.041 206 K CA -0.285 56.032 56.287 0.050 0.000 1.090 206 K CB 0.847 33.378 32.500 0.051 0.000 0.833 206 K HN 0.777 nan 8.250 nan 0.000 0.493 207 G N -0.363 108.466 108.800 0.049 0.000 2.322 207 G HA2 0.239 4.199 3.960 0.000 0.000 0.289 207 G HA3 0.239 4.199 3.960 0.000 0.000 0.289 207 G C -1.787 173.047 174.900 -0.110 0.000 1.687 207 G CA -0.974 44.121 45.100 -0.009 0.000 0.944 207 G HN -0.075 nan 8.290 nan 0.000 0.718 208 V N 1.193 120.987 119.914 -0.199 0.000 2.417 208 V HA 0.745 4.865 4.120 0.000 0.000 0.291 208 V C 0.299 176.228 176.094 -0.275 0.000 1.024 208 V CA -0.632 61.442 62.300 -0.376 0.000 0.861 208 V CB 1.650 33.166 31.823 -0.513 0.000 0.985 208 V HN 0.835 nan 8.190 nan 0.000 0.436 209 S N 3.379 118.892 115.700 -0.311 0.000 2.472 209 S HA 0.673 5.143 4.470 0.000 0.000 0.303 209 S C -0.422 174.050 174.600 -0.214 0.000 1.099 209 S CA -0.551 57.522 58.200 -0.210 0.000 1.077 209 S CB 1.930 65.025 63.200 -0.174 0.000 1.031 209 S HN 0.451 nan 8.310 nan 0.000 0.487 210 V N 3.445 123.275 119.914 -0.142 0.000 2.370 210 V HA 0.669 4.789 4.120 0.000 0.000 0.283 210 V C 1.085 177.138 176.094 -0.068 0.000 1.023 210 V CA 0.469 62.704 62.300 -0.107 0.000 0.857 210 V CB 0.309 32.083 31.823 -0.082 0.000 0.985 210 V HN 1.223 nan 8.190 nan 0.000 0.443 211 G N 5.622 114.393 108.800 -0.047 0.000 2.596 211 G HA2 -0.327 3.633 3.960 0.000 0.000 0.304 211 G HA3 -0.327 3.633 3.960 0.000 0.000 0.304 211 G C 1.152 176.024 174.900 -0.046 0.000 1.189 211 G CA 0.715 45.797 45.100 -0.030 0.000 0.986 211 G HN 0.708 nan 8.290 nan 0.000 0.548 212 S N 0.504 116.178 115.700 -0.042 0.000 2.478 212 S HA 0.365 4.835 4.470 0.000 0.000 0.222 212 S C 1.038 175.601 174.600 -0.061 0.000 1.008 212 S CA 1.080 59.251 58.200 -0.049 0.000 0.928 212 S CB 0.134 63.312 63.200 -0.037 0.000 0.781 212 S HN 0.780 nan 8.310 nan 0.000 0.518 213 S N 2.130 117.795 115.700 -0.058 0.000 2.489 213 S HA 0.361 4.832 4.470 0.000 0.000 0.291 213 S C -0.124 174.431 174.600 -0.075 0.000 1.151 213 S CA -0.631 57.533 58.200 -0.059 0.000 1.082 213 S CB 1.454 64.629 63.200 -0.043 0.000 1.019 213 S HN 0.198 nan 8.310 nan 0.000 0.492 214 T N 3.240 117.747 114.554 -0.077 0.000 2.799 214 T HA 0.136 4.486 4.350 0.000 0.000 0.296 214 T C 1.007 175.673 174.700 -0.057 0.000 0.947 214 T CA -0.228 61.823 62.100 -0.082 0.000 1.141 214 T CB 0.427 69.249 68.868 -0.075 0.000 0.891 214 T HN 0.475 nan 8.240 nan 0.000 0.533 215 L N 4.096 125.283 121.223 -0.061 0.000 2.425 215 L HA 0.501 4.841 4.340 0.000 0.000 0.215 215 L C -0.212 176.654 176.870 -0.007 0.000 1.065 215 L CA 1.053 55.873 54.840 -0.033 0.000 0.842 215 L CB 0.305 42.341 42.059 -0.038 0.000 1.033 215 L HN 0.526 nan 8.230 nan 0.000 0.474 216 L N -2.231 118.985 121.223 -0.011 0.000 2.393 216 L HA 0.284 4.624 4.340 0.000 0.000 0.260 216 L C 0.329 177.220 176.870 0.036 0.000 1.002 216 L CA -0.848 54.019 54.840 0.045 0.000 0.818 216 L CB 1.977 44.105 42.059 0.116 0.000 1.369 216 L HN -0.026 nan 8.230 nan 0.000 0.412 217 c N 0.992 119.646 118.600 0.089 0.000 4.456 217 c HA -0.154 4.416 4.570 0.000 0.000 0.288 217 c C 0.768 174.885 174.090 0.045 0.000 1.374 217 c CA 0.063 56.444 56.329 0.086 0.000 1.956 217 c CB -2.470 40.075 42.510 0.059 0.000 1.255 217 c HN 0.935 nan 8.230 nan 0.000 0.788 218 E N 1.029 121.250 120.200 0.036 0.000 2.398 218 E HA 0.356 4.707 4.350 0.000 0.000 0.263 218 E C 0.993 177.616 176.600 0.038 0.000 1.046 218 E CA 0.998 57.416 56.400 0.030 0.000 0.908 218 E CB 0.196 29.907 29.700 0.019 0.000 0.963 218 E HN 0.501 nan 8.360 nan 0.000 0.431 219 D N 0.506 120.927 120.400 0.035 0.000 3.006 219 D HA -0.153 4.487 4.640 0.000 0.000 0.205 219 D C 0.354 176.678 176.300 0.040 0.000 1.075 219 D CA 1.274 55.295 54.000 0.035 0.000 1.000 219 D CB -1.382 39.437 40.800 0.033 0.000 1.097 219 D HN 0.863 nan 8.370 nan 0.000 0.426 220 G N -0.219 108.608 108.800 0.045 0.000 2.716 220 G HA2 0.107 4.068 3.960 0.000 0.000 0.686 220 G HA3 0.107 4.068 3.960 0.000 0.000 0.686 220 G C 0.101 175.043 174.900 0.070 0.000 1.337 220 G CA 0.092 45.220 45.100 0.046 0.000 0.829 220 G HN 1.290 nan 8.290 nan 0.000 0.599 221 c N 0.150 118.795 118.600 0.075 0.000 3.321 221 c HA 0.854 5.424 4.570 0.000 0.000 0.329 221 c C -0.140 174.015 174.090 0.108 0.000 1.394 221 c CA -1.399 55.007 56.329 0.128 0.000 1.291 221 c CB 0.901 43.554 42.510 0.237 0.000 1.606 221 c HN 1.146 nan 8.230 nan 0.000 0.463 222 L N 1.681 122.992 121.223 0.148 0.000 2.344 222 L HA 0.770 5.110 4.340 0.000 0.000 0.272 222 L C 0.375 177.336 176.870 0.151 0.000 1.035 222 L CA -0.439 54.470 54.840 0.114 0.000 0.807 222 L CB 1.521 43.638 42.059 0.096 0.000 1.237 222 L HN 1.060 nan 8.230 nan 0.000 0.442 223 A N 3.002 125.874 122.820 0.085 0.000 2.375 223 A HA 0.574 4.895 4.320 0.000 0.000 0.291 223 A C -1.113 176.510 177.584 0.064 0.000 1.160 223 A CA -0.447 51.628 52.037 0.063 0.000 0.747 223 A CB 1.158 20.110 19.000 -0.079 0.000 1.170 223 A HN 0.546 nan 8.150 nan 0.000 0.458 224 L N 3.741 125.023 121.223 0.098 0.000 2.319 224 L HA 0.498 4.838 4.340 0.000 0.000 0.280 224 L C -0.391 176.537 176.870 0.096 0.000 1.099 224 L CA 0.164 55.077 54.840 0.121 0.000 0.828 224 L CB 1.303 43.439 42.059 0.127 0.000 1.150 224 L HN 0.416 nan 8.230 nan 0.000 0.442 225 V N 4.732 124.740 119.914 0.157 0.000 2.284 225 V HA 0.239 4.359 4.120 0.000 0.000 0.260 225 V C -0.302 175.883 176.094 0.151 0.000 1.084 225 V CA -0.487 61.902 62.300 0.149 0.000 0.894 225 V CB 0.426 32.370 31.823 0.201 0.000 1.119 225 V HN 0.693 nan 8.190 nan 0.000 0.484 226 D N 3.495 123.937 120.400 0.070 0.000 2.454 226 D HA 0.191 4.831 4.640 0.000 0.000 0.225 226 D C 1.471 177.744 176.300 -0.044 0.000 1.081 226 D CA -0.164 53.847 54.000 0.019 0.000 0.864 226 D CB 1.773 42.612 40.800 0.066 0.000 1.040 226 D HN 0.579 nan 8.370 nan 0.000 0.517 227 T N -0.071 114.358 114.554 -0.208 0.000 3.051 227 T HA 0.012 4.362 4.350 0.000 0.000 0.269 227 T C 1.576 176.287 174.700 0.018 0.000 1.127 227 T CA 0.561 62.506 62.100 -0.260 0.000 1.107 227 T CB 0.097 68.441 68.868 -0.874 0.000 0.898 227 T HN 0.316 nan 8.240 nan 0.000 0.517 228 G N 0.346 109.149 108.800 0.006 0.000 3.088 228 G HA2 0.560 4.520 3.960 0.000 0.000 0.217 228 G HA3 0.560 4.520 3.960 0.000 0.000 0.217 228 G C 0.365 175.301 174.900 0.060 0.000 1.159 228 G CA -0.012 45.113 45.100 0.042 0.000 0.760 228 G HN 0.784 nan 8.290 nan 0.000 0.550 229 A N 0.022 122.882 122.820 0.068 0.000 2.301 229 A HA 0.648 4.968 4.320 0.000 0.000 0.312 229 A C 1.267 178.862 177.584 0.018 0.000 1.182 229 A CA -0.188 51.887 52.037 0.064 0.000 0.826 229 A CB 1.182 20.237 19.000 0.092 0.000 1.134 229 A HN 0.081 nan 8.150 nan 0.000 0.501 230 S N 0.421 116.044 115.700 -0.128 0.000 2.453 230 S HA 0.072 4.542 4.470 0.000 0.000 0.231 230 S C -0.137 174.228 174.600 -0.391 0.000 1.005 230 S CA 1.225 59.200 58.200 -0.376 0.000 0.949 230 S CB -0.314 62.389 63.200 -0.829 0.000 0.774 230 S HN 0.677 nan 8.310 nan 0.000 0.510 231 Y N -0.562 119.822 120.300 0.141 0.000 2.665 231 Y HA 0.549 5.099 4.550 0.000 0.000 0.336 231 Y C -0.048 175.950 175.900 0.162 0.000 1.085 231 Y CA -1.709 56.491 58.100 0.166 0.000 1.096 231 Y CB 0.490 39.048 38.460 0.163 0.000 1.301 231 Y HN -0.130 nan 8.280 nan 0.000 0.493 232 I N 2.108 122.905 120.570 0.378 0.000 2.471 232 I HA 0.266 4.437 4.170 0.000 0.000 0.286 232 I C -0.095 176.214 176.117 0.320 0.000 1.079 232 I CA 0.222 61.693 61.300 0.286 0.000 1.398 232 I CB 0.481 38.631 38.000 0.250 0.000 1.403 232 I HN 0.627 nan 8.210 nan 0.000 0.530 233 S N 4.440 120.302 115.700 0.270 0.000 2.548 233 S HA 0.914 5.385 4.470 0.000 0.000 0.286 233 S C -0.486 174.091 174.600 -0.037 0.000 1.098 233 S CA -0.687 57.605 58.200 0.152 0.000 0.930 233 S CB 2.159 65.443 63.200 0.140 0.000 1.070 233 S HN 0.773 nan 8.310 nan 0.000 0.480 234 G N 0.659 109.212 108.800 -0.412 0.000 2.680 234 G HA2 0.623 4.583 3.960 0.000 0.000 0.290 234 G HA3 0.623 4.583 3.960 0.000 0.000 0.290 234 G C -0.317 174.228 174.900 -0.591 0.000 1.355 234 G CA -0.467 43.973 45.100 -1.099 0.000 0.903 234 G HN 1.451 nan 8.290 nan 0.000 0.474 235 S N -0.530 114.825 115.700 -0.574 0.000 2.559 235 S HA 0.058 4.528 4.470 0.000 0.000 0.282 235 S C 1.516 175.979 174.600 -0.229 0.000 1.336 235 S CA 0.911 58.937 58.200 -0.291 0.000 1.037 235 S CB 0.768 63.835 63.200 -0.221 0.000 0.853 235 S HN 0.582 nan 8.310 nan 0.000 0.523 236 T N 2.638 117.120 114.554 -0.120 0.000 2.653 236 T HA -0.196 4.154 4.350 0.000 0.000 0.268 236 T C 2.272 176.933 174.700 -0.064 0.000 1.035 236 T CA 2.205 64.266 62.100 -0.064 0.000 1.154 236 T CB -0.958 67.895 68.868 -0.026 0.000 0.862 236 T HN 0.987 nan 8.240 nan 0.000 0.441 237 S N 1.022 116.682 115.700 -0.066 0.000 2.368 237 S HA -0.102 4.368 4.470 0.000 0.000 0.225 237 S C 2.333 176.900 174.600 -0.055 0.000 1.030 237 S CA 1.540 59.714 58.200 -0.045 0.000 0.999 237 S CB -0.622 62.560 63.200 -0.029 0.000 0.844 237 S HN 0.363 nan 8.310 nan 0.000 0.459 238 S N 1.650 117.286 115.700 -0.107 0.000 2.368 238 S HA 0.086 4.556 4.470 0.000 0.000 0.225 238 S C 1.815 176.361 174.600 -0.091 0.000 1.030 238 S CA 1.219 59.368 58.200 -0.085 0.000 0.999 238 S CB -0.408 62.652 63.200 -0.233 0.000 0.844 238 S HN 0.439 nan 8.310 nan 0.000 0.459 239 I N 1.802 122.259 120.570 -0.189 0.000 2.439 239 I HA -0.073 4.097 4.170 0.000 0.000 0.251 239 I C 2.264 178.268 176.117 -0.188 0.000 1.139 239 I CA 1.089 62.275 61.300 -0.190 0.000 1.438 239 I CB -1.393 36.478 38.000 -0.216 0.000 1.085 239 I HN 0.362 nan 8.210 nan 0.000 0.427 240 E N 0.971 121.118 120.200 -0.088 0.000 2.070 240 E HA -0.239 4.111 4.350 0.000 0.000 0.197 240 E C 2.187 178.763 176.600 -0.039 0.000 1.004 240 E CA 1.380 57.764 56.400 -0.027 0.000 0.805 240 E CB -0.027 29.682 29.700 0.015 0.000 0.744 240 E HN 0.429 nan 8.360 nan 0.000 0.451 241 K N 0.347 120.731 120.400 -0.027 0.000 2.026 241 K HA -0.161 4.159 4.320 0.000 0.000 0.208 241 K C 2.293 178.878 176.600 -0.024 0.000 1.048 241 K CA 0.765 57.046 56.287 -0.010 0.000 0.929 241 K CB -0.273 32.235 32.500 0.014 0.000 0.713 241 K HN 0.053 nan 8.250 nan 0.000 0.439 242 L N 1.150 122.356 121.223 -0.029 0.000 2.012 242 L HA -0.190 4.150 4.340 0.000 0.000 0.210 242 L C 2.197 179.004 176.870 -0.105 0.000 1.073 242 L CA 1.696 56.509 54.840 -0.045 0.000 0.748 242 L CB -0.245 41.813 42.059 -0.001 0.000 0.891 242 L HN 0.170 nan 8.230 nan 0.000 0.431 243 M N -1.184 118.304 119.600 -0.187 0.000 2.319 243 M HA -0.129 4.351 4.480 0.000 0.000 0.265 243 M C 2.152 178.413 176.300 -0.065 0.000 1.068 243 M CA 1.138 56.307 55.300 -0.220 0.000 1.118 243 M CB -1.090 31.171 32.600 -0.566 0.000 1.395 243 M HN 0.410 nan 8.290 nan 0.000 0.435 244 E N 0.508 120.687 120.200 -0.035 0.000 2.051 244 E HA -0.158 4.192 4.350 0.000 0.000 0.192 244 E C 1.914 178.513 176.600 -0.002 0.000 0.991 244 E CA 1.493 57.894 56.400 0.001 0.000 0.799 244 E CB 0.148 29.851 29.700 0.004 0.000 0.748 244 E HN 0.436 nan 8.360 nan 0.000 0.449 245 A N 0.647 123.457 122.820 -0.015 0.000 2.019 245 A HA -0.108 4.212 4.320 0.000 0.000 0.219 245 A C 2.093 179.674 177.584 -0.005 0.000 1.164 245 A CA 0.867 52.896 52.037 -0.013 0.000 0.644 245 A CB -0.358 18.628 19.000 -0.024 0.000 0.805 245 A HN 0.248 nan 8.150 nan 0.000 0.449 246 L N -1.826 119.393 121.223 -0.006 0.000 2.375 246 L HA 0.188 4.528 4.340 0.000 0.000 0.215 246 L C 1.773 178.669 176.870 0.043 0.000 1.108 246 L CA 0.603 55.458 54.840 0.026 0.000 0.830 246 L CB -0.225 41.854 42.059 0.032 0.000 0.959 246 L HN 0.549 nan 8.230 nan 0.000 0.457 247 G N 0.290 109.110 108.800 0.034 0.000 2.143 247 G HA2 -0.256 3.704 3.960 0.000 0.000 0.249 247 G HA3 -0.256 3.704 3.960 0.000 0.000 0.249 247 G C 0.337 175.275 174.900 0.063 0.000 0.981 247 G CA 0.039 45.165 45.100 0.043 0.000 0.665 247 G HN 0.496 nan 8.290 nan 0.000 0.528 248 A N -0.230 122.636 122.820 0.077 0.000 2.371 248 A HA 0.682 5.003 4.320 0.000 0.000 0.257 248 A C 0.486 178.181 177.584 0.185 0.000 1.089 248 A CA 0.457 52.571 52.037 0.128 0.000 0.794 248 A CB 0.650 19.727 19.000 0.129 0.000 1.029 248 A HN 0.521 nan 8.150 nan 0.000 0.488 249 K N 1.151 121.654 120.400 0.171 0.000 2.182 249 K HA 0.347 4.667 4.320 0.000 0.000 0.262 249 K C -0.380 176.232 176.600 0.019 0.000 0.957 249 K CA -0.687 55.665 56.287 0.107 0.000 0.842 249 K CB 0.969 33.490 32.500 0.034 0.000 1.099 249 K HN 0.613 nan 8.250 nan 0.000 0.438 250 K N 3.605 123.929 120.400 -0.126 0.000 2.379 250 K HA 0.079 4.399 4.320 0.000 0.000 0.284 250 K C -0.374 175.999 176.600 -0.379 0.000 1.044 250 K CA 0.277 56.224 56.287 -0.567 0.000 0.974 250 K CB 0.656 32.880 32.500 -0.460 0.000 0.962 250 K HN 0.492 nan 8.250 nan 0.000 0.474 251 R N 3.536 123.773 120.500 -0.439 0.000 2.944 251 R HA 0.337 4.677 4.340 0.000 0.000 0.233 251 R C 1.155 177.232 176.300 -0.371 0.000 1.346 251 R CA -0.831 55.089 56.100 -0.300 0.000 1.082 251 R CB 0.402 30.582 30.300 -0.200 0.000 1.434 251 R HN 0.659 nan 8.270 nan 0.000 0.510 252 L N 0.231 121.206 121.223 -0.413 0.000 2.012 252 L HA -0.167 4.174 4.340 0.000 0.000 0.210 252 L C 0.830 177.250 176.870 -0.750 0.000 1.073 252 L CA 1.853 56.263 54.840 -0.715 0.000 0.748 252 L CB -0.006 41.392 42.059 -1.103 0.000 0.891 252 L HN 0.510 nan 8.230 nan 0.000 0.431 253 F N -1.511 118.389 119.950 -0.084 0.000 2.729 253 F HA 0.217 4.744 4.527 0.000 0.000 0.315 253 F C 0.121 175.893 175.800 -0.047 0.000 1.102 253 F CA -0.873 57.112 58.000 -0.025 0.000 1.204 253 F CB 0.193 39.213 39.000 0.034 0.000 1.052 253 F HN 0.113 nan 8.300 nan 0.000 0.551 254 D N -2.031 118.311 120.400 -0.097 0.000 2.879 254 D HA 0.179 4.819 4.640 0.000 0.000 0.346 254 D C -1.523 174.578 176.300 -0.332 0.000 1.390 254 D CA -0.571 53.285 54.000 -0.241 0.000 0.838 254 D CB 1.131 41.915 40.800 -0.028 0.000 1.416 254 D HN -0.109 nan 8.370 nan 0.000 0.493 255 Y N -0.748 119.455 120.300 -0.162 0.000 2.446 255 Y HA 0.574 5.124 4.550 0.000 0.000 0.345 255 Y C 0.216 176.109 175.900 -0.012 0.000 0.984 255 Y CA -0.863 57.191 58.100 -0.077 0.000 1.058 255 Y CB 2.386 40.800 38.460 -0.076 0.000 1.220 255 Y HN 0.488 nan 8.280 nan 0.000 0.455 256 V N 0.579 120.576 119.914 0.138 0.000 3.102 256 V HA 0.980 5.100 4.120 0.000 0.000 0.312 256 V C -0.843 175.308 176.094 0.094 0.000 1.135 256 V CA -1.069 61.292 62.300 0.102 0.000 1.022 256 V CB 1.394 33.249 31.823 0.054 0.000 1.056 256 V HN 0.676 nan 8.190 nan 0.000 0.436 257 V N -1.078 118.879 119.914 0.072 0.000 3.167 257 V HA 0.677 4.797 4.120 0.000 0.000 0.310 257 V C -0.440 175.671 176.094 0.029 0.000 1.207 257 V CA -1.287 61.044 62.300 0.051 0.000 1.059 257 V CB 1.766 33.620 31.823 0.051 0.000 1.079 257 V HN 0.965 nan 8.190 nan 0.000 0.446 258 K N 0.178 120.591 120.400 0.022 0.000 2.350 258 K HA 0.312 4.632 4.320 0.000 0.000 0.279 258 K C 0.754 177.353 176.600 -0.002 0.000 1.027 258 K CA 0.070 56.365 56.287 0.013 0.000 0.969 258 K CB 0.924 33.434 32.500 0.017 0.000 0.954 258 K HN 0.807 nan 8.250 nan 0.000 0.474 259 C N 2.146 121.437 119.300 -0.014 0.000 2.413 259 C HA -0.139 4.322 4.460 0.000 0.000 0.277 259 C C 2.311 177.263 174.990 -0.062 0.000 1.265 259 C CA 0.997 59.977 59.018 -0.063 0.000 1.752 259 C CB -1.089 26.609 27.740 -0.069 0.000 1.998 259 C HN 0.960 nan 8.230 nan 0.000 0.489 260 N N 1.527 120.235 118.700 0.014 0.000 2.364 260 N HA -0.158 4.582 4.740 0.000 0.000 0.183 260 N C 1.129 176.669 175.510 0.049 0.000 1.022 260 N CA 1.341 54.432 53.050 0.068 0.000 0.883 260 N CB -0.617 37.915 38.487 0.074 0.000 0.965 260 N HN 0.657 nan 8.380 nan 0.000 0.438 261 E N -0.081 120.131 120.200 0.020 0.000 2.447 261 E HA 0.085 4.435 4.350 0.000 0.000 0.195 261 E C 1.872 178.473 176.600 0.002 0.000 1.028 261 E CA 0.256 56.667 56.400 0.019 0.000 0.876 261 E CB -0.019 29.694 29.700 0.021 0.000 0.885 261 E HN 0.495 nan 8.360 nan 0.000 0.500 262 G N 3.193 111.975 108.800 -0.030 0.000 2.586 262 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 262 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 262 G C -0.758 174.099 174.900 -0.071 0.000 1.216 262 G CA 0.733 45.789 45.100 -0.073 0.000 0.786 262 G HN 0.228 nan 8.290 nan 0.000 0.583 263 P HA -0.047 nan 4.420 nan 0.000 0.223 263 P C 1.897 179.201 177.300 0.005 0.000 1.144 263 P CA 1.979 65.082 63.100 0.004 0.000 0.783 263 P CB -0.169 31.590 31.700 0.099 0.000 0.771 264 T N -5.204 109.356 114.554 0.011 0.000 3.060 264 T HA 0.139 4.489 4.350 0.000 0.000 0.249 264 T C 0.631 175.344 174.700 0.022 0.000 1.079 264 T CA -0.171 61.940 62.100 0.018 0.000 1.013 264 T CB -0.626 68.256 68.868 0.024 0.000 0.975 264 T HN -0.194 nan 8.240 nan 0.000 0.518 265 L N 3.602 124.836 121.223 0.018 0.000 2.483 265 L HA 0.320 4.660 4.340 0.000 0.000 0.275 265 L C -1.772 175.148 176.870 0.084 0.000 1.220 265 L CA -1.426 53.449 54.840 0.058 0.000 0.833 265 L CB 0.064 42.172 42.059 0.081 0.000 1.102 265 L HN 0.148 nan 8.230 nan 0.000 0.490 266 P HA 0.091 nan 4.420 nan 0.000 0.274 266 P C -1.165 176.237 177.300 0.171 0.000 1.237 266 P CA -0.576 62.583 63.100 0.098 0.000 0.793 266 P CB 0.439 32.173 31.700 0.056 0.000 0.977 267 D N 0.925 121.396 120.400 0.118 0.000 2.414 267 D HA 0.184 4.824 4.640 0.000 0.000 0.242 267 D C 0.393 176.724 176.300 0.053 0.000 1.129 267 D CA 0.465 54.547 54.000 0.137 0.000 0.885 267 D CB 0.252 41.097 40.800 0.075 0.000 1.198 267 D HN 0.229 nan 8.370 nan 0.000 0.437 268 I N 1.034 121.620 120.570 0.027 0.000 2.377 268 I HA 0.213 4.383 4.170 0.000 0.000 0.293 268 I C 0.309 176.298 176.117 -0.215 0.000 0.987 268 I CA -0.502 60.681 61.300 -0.196 0.000 1.185 268 I CB 1.447 39.232 38.000 -0.358 0.000 1.341 268 I HN 0.020 nan 8.210 nan 0.000 0.455 269 S N 5.144 120.621 115.700 -0.371 0.000 2.482 269 S HA 0.646 5.117 4.470 0.000 0.000 0.303 269 S C -0.824 173.477 174.600 -0.499 0.000 1.091 269 S CA -0.454 57.594 58.200 -0.253 0.000 1.057 269 S CB 1.014 64.133 63.200 -0.135 0.000 1.031 269 S HN 0.276 nan 8.310 nan 0.000 0.485 270 F N 2.264 122.255 119.950 0.067 0.000 2.402 270 F HA 0.298 4.825 4.527 0.000 0.000 0.355 270 F C 0.655 176.529 175.800 0.123 0.000 1.123 270 F CA -0.616 57.389 58.000 0.008 0.000 1.021 270 F CB 0.925 39.902 39.000 -0.038 0.000 1.160 270 F HN 0.611 nan 8.300 nan 0.000 0.451 271 H N 5.739 124.845 119.070 0.061 0.000 2.969 271 H HA 0.473 5.029 4.556 0.000 0.000 0.269 271 H C -1.165 174.216 175.328 0.089 0.000 1.223 271 H CA -0.377 55.705 56.048 0.057 0.000 1.400 271 H CB 0.380 30.134 29.762 -0.013 0.000 1.500 271 H HN 0.566 nan 8.280 nan 0.000 0.486 272 L N 3.858 125.154 121.223 0.122 0.000 2.349 272 L HA 0.289 4.630 4.340 0.000 0.000 0.278 272 L C 0.961 177.872 176.870 0.069 0.000 0.996 272 L CA -0.617 54.254 54.840 0.052 0.000 0.825 272 L CB 1.966 44.046 42.059 0.035 0.000 1.243 272 L HN 0.877 nan 8.230 nan 0.000 0.412 273 G N 1.989 110.759 108.800 -0.050 0.000 2.366 273 G HA2 -0.078 3.882 3.960 0.000 0.000 0.299 273 G HA3 -0.078 3.882 3.960 0.000 0.000 0.299 273 G C 1.041 175.915 174.900 -0.044 0.000 1.020 273 G CA 0.804 45.894 45.100 -0.016 0.000 1.026 273 G HN 1.409 nan 8.290 nan 0.000 0.512 274 G N -1.164 107.499 108.800 -0.228 0.000 2.302 274 G HA2 -0.359 3.601 3.960 0.000 0.000 0.263 274 G HA3 -0.359 3.601 3.960 0.000 0.000 0.263 274 G C 0.629 175.591 174.900 0.105 0.000 0.995 274 G CA 1.567 46.633 45.100 -0.057 0.000 0.622 274 G HN 1.107 nan 8.290 nan 0.000 0.538 275 K N 0.870 121.287 120.400 0.029 0.000 2.095 275 K HA 0.472 4.792 4.320 0.000 0.000 0.252 275 K C -0.490 176.101 176.600 -0.015 0.000 0.977 275 K CA -0.563 55.671 56.287 -0.088 0.000 0.900 275 K CB 0.607 32.920 32.500 -0.311 0.000 1.060 275 K HN 0.170 nan 8.250 nan 0.000 0.449 276 E N 2.678 122.763 120.200 -0.191 0.000 2.151 276 E HA 0.165 4.515 4.350 0.000 0.000 0.275 276 E C -1.282 175.108 176.600 -0.349 0.000 0.936 276 E CA -0.511 55.824 56.400 -0.108 0.000 0.777 276 E CB 1.118 30.767 29.700 -0.085 0.000 1.108 276 E HN 0.408 nan 8.360 nan 0.000 0.401 277 Y N 0.992 121.303 120.300 0.018 0.000 2.369 277 Y HA 0.207 4.758 4.550 0.000 0.000 0.337 277 Y C 0.448 176.503 175.900 0.259 0.000 0.961 277 Y CA -0.468 57.603 58.100 -0.047 0.000 1.186 277 Y CB 1.503 39.768 38.460 -0.325 0.000 1.139 277 Y HN 0.144 nan 8.280 nan 0.000 0.494 278 T N 5.537 120.325 114.554 0.390 0.000 2.771 278 T HA 0.519 4.869 4.350 0.000 0.000 0.281 278 T C -0.351 174.544 174.700 0.323 0.000 0.982 278 T CA -0.665 61.608 62.100 0.287 0.000 0.978 278 T CB 0.423 69.378 68.868 0.145 0.000 0.930 278 T HN 0.355 nan 8.240 nan 0.000 0.447 279 L N 4.241 125.649 121.223 0.309 0.000 2.287 279 L HA 0.453 4.793 4.340 0.000 0.000 0.287 279 L C 1.182 178.224 176.870 0.286 0.000 1.022 279 L CA -0.988 54.019 54.840 0.277 0.000 0.814 279 L CB 1.383 43.672 42.059 0.384 0.000 1.217 279 L HN 0.724 nan 8.230 nan 0.000 0.420 280 T N -1.394 113.261 114.554 0.169 0.000 2.816 280 T HA 0.076 4.427 4.350 0.000 0.000 0.282 280 T C 1.313 176.010 174.700 -0.005 0.000 0.993 280 T CA -0.199 61.969 62.100 0.113 0.000 0.994 280 T CB 1.675 70.560 68.868 0.029 0.000 1.025 280 T HN 0.537 nan 8.240 nan 0.000 0.529 281 S N 0.684 116.287 115.700 -0.162 0.000 2.381 281 S HA -0.236 4.234 4.470 0.000 0.000 0.230 281 S C 2.296 176.586 174.600 -0.517 0.000 1.052 281 S CA 1.784 59.642 58.200 -0.570 0.000 1.068 281 S CB -1.260 61.774 63.200 -0.277 0.000 0.918 281 S HN 0.956 nan 8.310 nan 0.000 0.448 282 A N 0.731 123.407 122.820 -0.240 0.000 2.125 282 A HA -0.078 4.243 4.320 0.000 0.000 0.219 282 A C 1.703 179.186 177.584 -0.169 0.000 1.156 282 A CA 1.597 53.531 52.037 -0.171 0.000 0.671 282 A CB -0.417 18.538 19.000 -0.075 0.000 0.794 282 A HN 0.614 nan 8.150 nan 0.000 0.459 283 D N -1.635 118.676 120.400 -0.150 0.000 2.271 283 D HA -0.020 4.620 4.640 0.000 0.000 0.206 283 D C 1.141 177.425 176.300 -0.028 0.000 0.967 283 D CA 1.404 55.366 54.000 -0.063 0.000 0.867 283 D CB -0.075 40.732 40.800 0.012 0.000 0.960 283 D HN 0.846 nan 8.370 nan 0.000 0.509 284 Y N -1.155 119.099 120.300 -0.078 0.000 2.527 284 Y HA 0.436 4.986 4.550 0.000 0.000 0.247 284 Y C -0.062 175.733 175.900 -0.174 0.000 1.138 284 Y CA -0.582 57.458 58.100 -0.099 0.000 1.228 284 Y CB 0.152 38.626 38.460 0.024 0.000 1.252 284 Y HN -0.372 nan 8.280 nan 0.000 0.531 285 V N 2.373 122.029 119.914 -0.430 0.000 2.398 285 V HA 0.219 4.339 4.120 0.000 0.000 0.286 285 V C -0.708 175.236 176.094 -0.249 0.000 1.026 285 V CA -0.735 61.394 62.300 -0.285 0.000 0.868 285 V CB 0.645 32.290 31.823 -0.297 0.000 0.982 285 V HN 0.117 nan 8.190 nan 0.000 0.443 286 F N 3.431 123.382 119.950 0.002 0.000 2.556 286 F HA 0.230 4.757 4.527 0.000 0.000 0.344 286 F C 1.057 176.815 175.800 -0.070 0.000 1.255 286 F CA -0.061 57.934 58.000 -0.008 0.000 1.091 286 F CB 0.246 39.267 39.000 0.035 0.000 1.325 286 F HN 0.477 nan 8.300 nan 0.000 0.627 287 Q N 1.748 121.562 119.800 0.023 0.000 3.122 287 Q HA 0.082 4.422 4.340 0.000 0.000 0.360 287 Q C 1.154 177.080 176.000 -0.123 0.000 1.300 287 Q CA 0.176 55.887 55.803 -0.154 0.000 0.982 287 Q CB -0.214 28.367 28.738 -0.262 0.000 1.534 287 Q HN 0.406 nan 8.270 nan 0.000 0.474 288 E N -0.846 119.339 120.200 -0.026 0.000 2.418 288 E HA 0.038 4.388 4.350 0.000 0.000 0.197 288 E C -0.203 176.393 176.600 -0.007 0.000 1.026 288 E CA 0.205 56.607 56.400 0.004 0.000 0.862 288 E CB 0.377 30.087 29.700 0.018 0.000 0.799 288 E HN 0.307 nan 8.360 nan 0.000 0.518 289 S N -2.257 113.400 115.700 -0.073 0.000 2.651 289 S HA 0.402 4.872 4.470 0.000 0.000 0.279 289 S C -0.877 173.619 174.600 -0.172 0.000 1.148 289 S CA -0.669 57.517 58.200 -0.024 0.000 0.837 289 S CB 0.309 63.515 63.200 0.009 0.000 1.138 289 S HN 0.063 nan 8.310 nan 0.000 0.478 290 Y N 0.823 121.133 120.300 0.017 0.000 2.527 290 Y HA 0.395 4.946 4.550 0.000 0.000 0.247 290 Y C 1.214 177.121 175.900 0.012 0.000 1.138 290 Y CA -0.071 58.037 58.100 0.012 0.000 1.228 290 Y CB 0.799 39.264 38.460 0.008 0.000 1.252 290 Y HN 0.586 nan 8.280 nan 0.000 0.531 291 S N 0.632 116.406 115.700 0.124 0.000 2.533 291 S HA -0.003 4.468 4.470 0.000 0.000 0.282 291 S C 1.415 176.047 174.600 0.053 0.000 1.304 291 S CA 0.238 58.487 58.200 0.081 0.000 1.063 291 S CB 0.642 63.877 63.200 0.059 0.000 0.881 291 S HN 0.443 nan 8.310 nan 0.000 0.493 292 S N 4.049 119.779 115.700 0.050 0.000 2.469 292 S HA -0.089 4.381 4.470 0.000 0.000 0.238 292 S C 1.456 176.072 174.600 0.026 0.000 0.998 292 S CA 0.886 59.107 58.200 0.036 0.000 0.957 292 S CB -0.291 62.929 63.200 0.034 0.000 0.764 292 S HN 0.742 nan 8.310 nan 0.000 0.514 293 K N 1.198 121.613 120.400 0.026 0.000 2.459 293 K HA 0.249 4.569 4.320 0.000 0.000 0.193 293 K C 0.115 176.725 176.600 0.017 0.000 1.030 293 K CA 0.471 56.771 56.287 0.020 0.000 1.026 293 K CB 0.151 32.663 32.500 0.020 0.000 0.809 293 K HN 0.361 nan 8.250 nan 0.000 0.504 294 K N -0.179 120.232 120.400 0.018 0.000 2.281 294 K HA 0.414 4.734 4.320 0.000 0.000 0.242 294 K C -0.881 175.726 176.600 0.011 0.000 0.971 294 K CA -0.773 55.522 56.287 0.014 0.000 0.834 294 K CB 1.860 34.368 32.500 0.013 0.000 1.181 294 K HN -0.101 nan 8.250 nan 0.000 0.435 295 L N 1.355 122.586 121.223 0.012 0.000 2.334 295 L HA 0.410 4.750 4.340 0.000 0.000 0.277 295 L C -0.653 176.230 176.870 0.022 0.000 1.075 295 L CA -0.829 54.021 54.840 0.017 0.000 0.804 295 L CB 1.318 43.388 42.059 0.018 0.000 1.174 295 L HN 0.589 nan 8.230 nan 0.000 0.438 296 C N 1.538 120.857 119.300 0.032 0.000 2.441 296 C HA 0.498 4.958 4.460 0.000 0.000 0.318 296 C C 0.605 175.657 174.990 0.102 0.000 1.222 296 C CA -0.430 58.619 59.018 0.052 0.000 1.474 296 C CB 1.793 29.538 27.740 0.009 0.000 2.125 296 C HN 0.777 nan 8.230 nan 0.000 0.479 297 T N 3.472 118.128 114.554 0.171 0.000 2.918 297 T HA 0.665 5.015 4.350 0.000 0.000 0.283 297 T C -0.586 174.322 174.700 0.347 0.000 1.001 297 T CA -0.318 61.925 62.100 0.239 0.000 1.041 297 T CB 0.338 69.346 68.868 0.233 0.000 1.028 297 T HN 0.520 nan 8.240 nan 0.000 0.511 298 L N 2.710 124.114 121.223 0.302 0.000 2.331 298 L HA 0.596 4.936 4.340 0.000 0.000 0.275 298 L C 1.009 178.050 176.870 0.285 0.000 1.022 298 L CA -1.257 53.732 54.840 0.248 0.000 0.812 298 L CB 1.521 43.718 42.059 0.229 0.000 1.257 298 L HN 0.783 nan 8.230 nan 0.000 0.435 299 A N 4.408 127.294 122.820 0.110 0.000 2.324 299 A HA 0.429 4.749 4.320 0.000 0.000 0.240 299 A C 0.216 178.008 177.584 0.348 0.000 1.347 299 A CA 0.256 52.445 52.037 0.254 0.000 1.036 299 A CB -1.010 17.954 19.000 -0.060 0.000 0.917 299 A HN 0.555 nan 8.150 nan 0.000 0.519 300 I N -0.731 119.984 120.570 0.243 0.000 2.534 300 I HA 0.413 4.583 4.170 0.000 0.000 0.288 300 I C -0.940 175.242 176.117 0.109 0.000 1.077 300 I CA -0.638 60.785 61.300 0.206 0.000 1.051 300 I CB 2.016 40.086 38.000 0.117 0.000 1.234 300 I HN 0.215 nan 8.210 nan 0.000 0.425 301 H N 2.985 122.046 119.070 -0.015 0.000 2.895 301 H HA 0.718 5.274 4.556 0.000 0.000 0.373 301 H C -0.410 174.933 175.328 0.024 0.000 1.174 301 H CA -0.516 55.530 56.048 -0.004 0.000 1.144 301 H CB 2.107 31.815 29.762 -0.089 0.000 1.793 301 H HN 0.712 nan 8.280 nan 0.000 0.551 302 A N 2.140 125.034 122.820 0.123 0.000 2.388 302 A HA 0.524 4.844 4.320 0.000 0.000 0.257 302 A C -0.417 177.212 177.584 0.076 0.000 1.095 302 A CA -0.114 51.951 52.037 0.046 0.000 0.791 302 A CB -0.101 18.927 19.000 0.047 0.000 1.029 302 A HN 0.640 nan 8.150 nan 0.000 0.489 303 M N 2.591 122.195 119.600 0.007 0.000 2.221 303 M HA 0.269 4.749 4.480 0.000 0.000 0.259 303 M C -2.072 174.210 176.300 -0.031 0.000 1.001 303 M CA -0.134 55.178 55.300 0.021 0.000 1.009 303 M CB 1.878 34.514 32.600 0.059 0.000 1.939 303 M HN 0.598 nan 8.290 nan 0.000 0.477 304 D N 6.164 126.550 120.400 -0.024 0.000 2.411 304 D HA 0.353 4.993 4.640 0.000 0.000 0.225 304 D C -0.400 175.887 176.300 -0.022 0.000 1.156 304 D CA 0.237 54.216 54.000 -0.036 0.000 0.874 304 D CB 0.764 41.545 40.800 -0.031 0.000 1.034 304 D HN 0.600 nan 8.370 nan 0.000 0.502 305 I N 4.790 125.350 120.570 -0.017 0.000 2.325 305 I HA 0.148 4.318 4.170 0.000 0.000 0.291 305 I C -1.797 174.321 176.117 0.003 0.000 1.019 305 I CA -1.756 59.544 61.300 0.001 0.000 1.302 305 I CB 1.143 39.155 38.000 0.020 0.000 1.401 305 I HN 0.016 nan 8.210 nan 0.000 0.485 306 P HA 0.210 nan 4.420 nan 0.000 0.272 306 P C -2.590 174.719 177.300 0.015 0.000 1.223 306 P CA -1.386 61.717 63.100 0.007 0.000 0.784 306 P CB -0.220 31.484 31.700 0.005 0.000 0.923 307 P HA 0.021 nan 4.420 nan 0.000 0.269 307 P C -1.388 175.924 177.300 0.020 0.000 1.211 307 P CA -0.514 62.595 63.100 0.016 0.000 0.781 307 P CB -0.676 31.031 31.700 0.012 0.000 0.877 308 P HA -0.022 nan 4.420 nan 0.000 0.240 308 P C 0.993 178.305 177.300 0.020 0.000 1.190 308 P CA 0.991 64.101 63.100 0.016 0.000 0.781 308 P CB -0.064 31.642 31.700 0.010 0.000 0.931 309 T N -0.664 113.907 114.554 0.030 0.000 2.746 309 T HA 0.029 4.379 4.350 0.000 0.000 0.267 309 T C 1.254 175.979 174.700 0.041 0.000 1.039 309 T CA 1.638 63.762 62.100 0.040 0.000 1.142 309 T CB -0.541 68.360 68.868 0.056 0.000 0.866 309 T HN 0.247 nan 8.240 nan 0.000 0.444 310 G N 0.870 109.690 108.800 0.034 0.000 2.820 310 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 310 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 310 G C -2.906 172.006 174.900 0.021 0.000 1.323 310 G CA -1.563 43.555 45.100 0.030 0.000 1.055 310 G HN 0.025 nan 8.290 nan 0.000 0.520 311 P HA 0.339 nan 4.420 nan 0.000 0.269 311 P C -0.282 177.038 177.300 0.033 0.000 1.209 311 P CA 0.321 63.425 63.100 0.007 0.000 0.776 311 P CB 1.255 32.952 31.700 -0.004 0.000 0.876 312 T N 1.343 115.912 114.554 0.025 0.000 2.893 312 T HA 0.376 4.726 4.350 0.000 0.000 0.337 312 T C -1.677 173.068 174.700 0.076 0.000 1.587 312 T CA -0.614 61.543 62.100 0.095 0.000 1.066 312 T CB 0.117 69.045 68.868 0.101 0.000 1.414 312 T HN 0.107 nan 8.240 nan 0.000 0.488 313 W N 2.238 123.551 121.300 0.022 0.000 2.126 313 W HA 0.635 5.296 4.660 0.001 0.000 0.346 313 W C 0.457 176.973 176.519 -0.006 0.000 1.279 313 W CA -0.042 57.311 57.345 0.014 0.000 1.259 313 W CB 0.631 30.093 29.460 0.005 0.000 1.133 313 W HN 0.849 nan 8.180 nan 0.000 0.592 314 A N 2.998 125.960 122.820 0.237 0.000 2.343 314 A HA 0.719 5.039 4.320 0.000 0.000 0.308 314 A C -1.442 176.192 177.584 0.083 0.000 1.092 314 A CA -0.821 51.296 52.037 0.133 0.000 0.751 314 A CB 0.619 19.689 19.000 0.117 0.000 1.203 314 A HN 0.621 nan 8.150 nan 0.000 0.452 315 L N 3.825 125.023 121.223 -0.042 0.000 2.287 315 L HA 0.533 4.873 4.340 0.000 0.000 0.280 315 L C 0.928 177.797 176.870 -0.002 0.000 1.055 315 L CA -0.271 54.465 54.840 -0.173 0.000 0.863 315 L CB 0.892 42.574 42.059 -0.627 0.000 1.245 315 L HN 0.880 nan 8.230 nan 0.000 0.432 316 G N 0.951 109.806 108.800 0.091 0.000 2.890 316 G HA2 0.477 4.437 3.960 0.000 0.000 0.189 316 G HA3 0.477 4.437 3.960 0.000 0.000 0.189 316 G C 0.968 175.962 174.900 0.156 0.000 1.342 316 G CA 0.220 45.387 45.100 0.111 0.000 1.026 316 G HN 0.524 nan 8.290 nan 0.000 0.579 317 A N -1.048 121.877 122.820 0.174 0.000 1.997 317 A HA -0.080 4.240 4.320 0.000 0.000 0.221 317 A C 2.401 180.098 177.584 0.189 0.000 1.172 317 A CA 2.849 55.017 52.037 0.219 0.000 0.645 317 A CB -1.208 17.890 19.000 0.163 0.000 0.813 317 A HN 0.527 nan 8.150 nan 0.000 0.454 318 T N -1.282 113.392 114.554 0.200 0.000 2.684 318 T HA -0.146 4.205 4.350 0.000 0.000 0.267 318 T C 1.597 176.398 174.700 0.168 0.000 1.036 318 T CA 1.656 63.873 62.100 0.196 0.000 1.148 318 T CB -0.357 68.667 68.868 0.260 0.000 0.863 318 T HN 0.515 nan 8.240 nan 0.000 0.436 319 F N 1.195 121.165 119.950 0.033 0.000 2.128 319 F HA 0.079 4.607 4.527 0.000 0.000 0.295 319 F C 2.013 177.833 175.800 0.034 0.000 1.100 319 F CA 0.958 58.955 58.000 -0.005 0.000 1.260 319 F CB -0.257 38.647 39.000 -0.160 0.000 1.009 319 F HN 0.051 nan 8.300 nan 0.000 0.476 320 I N 0.064 120.747 120.570 0.189 0.000 2.335 320 I HA -0.300 3.870 4.170 0.000 0.000 0.251 320 I C 2.409 178.527 176.117 0.002 0.000 1.129 320 I CA 1.151 62.488 61.300 0.061 0.000 1.402 320 I CB -0.520 37.404 38.000 -0.126 0.000 1.069 320 I HN 0.106 nan 8.210 nan 0.000 0.424 321 R N 0.710 121.232 120.500 0.037 0.000 2.120 321 R HA -0.209 4.131 4.340 0.000 0.000 0.234 321 R C 2.264 178.594 176.300 0.050 0.000 1.123 321 R CA 1.331 57.477 56.100 0.077 0.000 0.975 321 R CB -0.164 30.184 30.300 0.079 0.000 0.866 321 R HN 0.185 nan 8.270 nan 0.000 0.446 322 K N -0.158 120.137 120.400 -0.175 0.000 2.098 322 K HA 0.002 4.322 4.320 0.000 0.000 0.203 322 K C -0.322 175.850 176.600 -0.712 0.000 1.051 322 K CA 0.949 56.940 56.287 -0.494 0.000 0.957 322 K CB 0.341 32.383 32.500 -0.763 0.000 0.738 322 K HN -0.117 nan 8.250 nan 0.000 0.447 323 F N 1.103 120.953 119.950 -0.167 0.000 2.382 323 F HA 0.238 4.765 4.527 0.000 0.000 0.361 323 F C -0.681 175.212 175.800 0.156 0.000 1.109 323 F CA -1.456 56.520 58.000 -0.040 0.000 1.031 323 F CB 0.412 39.244 39.000 -0.281 0.000 1.234 323 F HN -0.110 nan 8.300 nan 0.000 0.445 324 Y N 2.746 123.197 120.300 0.251 0.000 2.881 324 Y HA 0.057 4.607 4.550 0.000 0.000 0.335 324 Y C 0.313 176.374 175.900 0.269 0.000 1.263 324 Y CA 0.606 58.862 58.100 0.259 0.000 1.572 324 Y CB 0.224 38.839 38.460 0.257 0.000 1.237 324 Y HN 0.551 nan 8.280 nan 0.000 0.568 325 T N 7.411 121.944 114.554 -0.037 0.000 2.792 325 T HA 0.226 4.576 4.350 0.000 0.000 0.280 325 T C -0.933 173.522 174.700 -0.407 0.000 0.990 325 T CA -0.817 61.166 62.100 -0.194 0.000 0.960 325 T CB 0.905 69.595 68.868 -0.297 0.000 0.939 325 T HN 0.645 nan 8.240 nan 0.000 0.439 326 E N 2.854 122.706 120.200 -0.581 0.000 2.151 326 E HA 0.436 4.786 4.350 0.000 0.000 0.275 326 E C -1.309 174.763 176.600 -0.881 0.000 0.936 326 E CA -0.709 55.318 56.400 -0.622 0.000 0.777 326 E CB 0.661 29.908 29.700 -0.756 0.000 1.108 326 E HN 0.423 nan 8.360 nan 0.000 0.401 327 F N 3.319 122.791 119.950 -0.797 0.000 2.361 327 F HA 0.215 4.742 4.527 0.000 0.000 0.364 327 F C 0.147 175.476 175.800 -0.785 0.000 1.120 327 F CA -0.760 56.541 58.000 -1.165 0.000 1.102 327 F CB 1.158 38.875 39.000 -2.139 0.000 1.183 327 F HN 0.360 nan 8.300 nan 0.000 0.476 328 D N 3.491 123.814 120.400 -0.129 0.000 2.454 328 D HA 0.233 4.873 4.640 0.000 0.000 0.225 328 D C 1.005 177.464 176.300 0.265 0.000 1.081 328 D CA -0.289 53.723 54.000 0.020 0.000 0.864 328 D CB 0.744 41.508 40.800 -0.060 0.000 1.040 328 D HN 0.321 nan 8.370 nan 0.000 0.517 329 R N 2.681 123.352 120.500 0.285 0.000 2.161 329 R HA -0.016 4.325 4.340 0.000 0.000 0.213 329 R C 1.708 178.120 176.300 0.188 0.000 1.055 329 R CA 0.411 56.699 56.100 0.314 0.000 0.996 329 R CB -0.114 30.409 30.300 0.372 0.000 0.901 329 R HN 0.316 nan 8.270 nan 0.000 0.456 330 R N 1.364 121.939 120.500 0.125 0.000 2.092 330 R HA -0.032 4.308 4.340 0.000 0.000 0.231 330 R C 0.817 177.139 176.300 0.036 0.000 1.119 330 R CA 1.895 58.034 56.100 0.065 0.000 0.970 330 R CB -0.297 30.022 30.300 0.031 0.000 0.864 330 R HN 0.275 nan 8.270 nan 0.000 0.440 331 N N -0.258 118.455 118.700 0.021 0.000 2.220 331 N HA 0.117 4.858 4.740 0.000 0.000 0.195 331 N C -0.810 174.714 175.510 0.023 0.000 1.123 331 N CA 0.029 53.071 53.050 -0.013 0.000 0.874 331 N CB 0.489 38.919 38.487 -0.094 0.000 0.995 331 N HN 0.109 nan 8.380 nan 0.000 0.498 332 N N 1.720 120.475 118.700 0.091 0.000 2.681 332 N HA -0.161 4.579 4.740 0.000 0.000 0.259 332 N C -1.080 174.506 175.510 0.127 0.000 1.066 332 N CA 0.916 54.037 53.050 0.118 0.000 0.717 332 N CB -0.798 37.706 38.487 0.029 0.000 0.885 332 N HN 0.583 nan 8.380 nan 0.000 0.547 333 R N -1.040 119.578 120.500 0.197 0.000 2.716 333 R HA 0.714 5.054 4.340 0.000 0.000 0.271 333 R C -1.257 175.128 176.300 0.141 0.000 1.028 333 R CA -0.878 55.312 56.100 0.149 0.000 0.883 333 R CB 1.271 31.611 30.300 0.066 0.000 1.250 333 R HN 0.048 nan 8.270 nan 0.000 0.465 334 I N 0.954 121.515 120.570 -0.015 0.000 2.436 334 I HA 0.483 4.653 4.170 0.000 0.000 0.289 334 I C -0.014 175.760 176.117 -0.571 0.000 1.010 334 I CA -0.894 60.164 61.300 -0.404 0.000 1.098 334 I CB 2.344 40.025 38.000 -0.532 0.000 1.266 334 I HN 0.864 nan 8.210 nan 0.000 0.434 335 G N 5.195 113.534 108.800 -0.768 0.000 2.420 335 G HA2 0.743 4.703 3.960 0.000 0.000 0.331 335 G HA3 0.743 4.703 3.960 0.000 0.000 0.331 335 G C -1.354 173.069 174.900 -0.796 0.000 1.168 335 G CA -0.250 44.261 45.100 -0.982 0.000 0.936 335 G HN 0.292 nan 8.290 nan 0.000 0.479 336 F N 0.486 120.408 119.950 -0.047 0.000 2.520 336 F HA 0.759 5.286 4.527 0.000 0.000 0.322 336 F C 0.446 176.345 175.800 0.165 0.000 1.103 336 F CA -0.873 57.187 58.000 0.099 0.000 0.926 336 F CB 2.577 41.519 39.000 -0.096 0.000 1.154 336 F HN 0.690 nan 8.300 nan 0.000 0.453 337 A N 2.346 125.334 122.820 0.280 0.000 2.498 337 A HA 0.745 5.065 4.320 0.000 0.000 0.298 337 A C -1.687 176.072 177.584 0.291 0.000 1.075 337 A CA -0.854 51.181 52.037 -0.003 0.000 0.714 337 A CB 1.480 19.958 19.000 -0.870 0.000 1.299 337 A HN 0.737 nan 8.150 nan 0.000 0.407 338 L N 1.867 123.255 121.223 0.274 0.000 2.462 338 L HA 0.521 4.861 4.340 0.000 0.000 0.272 338 L C 0.730 177.669 176.870 0.115 0.000 1.166 338 L CA 0.508 55.466 54.840 0.196 0.000 0.880 338 L CB 0.372 42.506 42.059 0.125 0.000 1.142 338 L HN 0.942 nan 8.230 nan 0.000 0.473 339 A N 6.668 129.530 122.820 0.070 0.000 2.425 339 A HA 0.551 4.871 4.320 0.000 0.000 0.249 339 A C -0.009 177.478 177.584 -0.161 0.000 1.084 339 A CA -0.424 51.655 52.037 0.070 0.000 0.781 339 A CB 0.117 19.180 19.000 0.104 0.000 1.019 339 A HN 0.840 nan 8.150 nan 0.000 0.490 340 R N 2.045 122.435 120.500 -0.183 0.000 2.637 340 R HA 0.690 5.030 4.340 0.000 0.000 0.291 340 R C -1.117 175.034 176.300 -0.247 0.000 0.963 340 R CA -0.701 55.269 56.100 -0.216 0.000 0.901 340 R CB 1.000 31.226 30.300 -0.125 0.000 1.160 340 R HN 0.829 nan 8.270 nan 0.000 0.457 341 H N 0.000 119.159 119.070 0.148 0.000 2.539 341 H HA 0.000 4.556 4.556 0.000 0.000 0.296 341 H CA 0.000 56.172 56.048 0.206 0.000 1.023 341 H CB 0.000 29.874 29.762 0.187 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496