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 1ztx_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGSE LMKPGASVQI ScKATGYTFS DYWIEWVKQR PGHGLEWIGD DATA SEQUENCE ICGTGRTRYN EKLKAMATFT ADTSSNTAFM QLTSEDSAVY YcARSASYGA DATA SEQUENCE DYWGHGTTLT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcSV AHPASSTTVD KKLXXEPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 1 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 1 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 2 V N 4.261 124.017 119.914 -0.265 0.000 2.485 2 V HA 0.201 4.326 4.120 0.009 0.000 0.287 2 V C 0.331 176.219 176.094 -0.343 0.000 1.022 2 V CA 0.803 62.849 62.300 -0.423 0.000 1.067 2 V CB 0.189 31.276 31.823 -1.226 0.000 0.967 2 V HN 0.801 nan 8.190 nan 0.000 0.479 3 Q N 5.326 125.045 119.800 -0.136 0.000 2.377 3 Q HA 0.758 5.104 4.340 0.009 0.000 0.279 3 Q C -1.775 174.200 176.000 -0.041 0.000 1.049 3 Q CA -1.064 54.694 55.803 -0.075 0.000 0.825 3 Q CB 2.500 31.217 28.738 -0.034 0.000 1.401 3 Q HN 0.525 nan 8.270 nan 0.000 0.404 4 L N 1.765 122.951 121.223 -0.061 0.000 2.372 4 L HA 0.441 4.787 4.340 0.009 0.000 0.273 4 L C -0.858 175.966 176.870 -0.076 0.000 0.989 4 L CA -0.783 54.018 54.840 -0.064 0.000 0.841 4 L CB 1.911 43.922 42.059 -0.081 0.000 1.225 4 L HN 0.599 nan 8.230 nan 0.000 0.414 5 Q N 3.326 123.099 119.800 -0.046 0.000 2.368 5 Q HA 0.330 4.675 4.340 0.009 0.000 0.256 5 Q C -0.809 175.191 176.000 0.000 0.000 0.980 5 Q CA -0.103 55.693 55.803 -0.012 0.000 0.887 5 Q CB 1.123 29.860 28.738 -0.003 0.000 1.221 5 Q HN 0.475 nan 8.270 nan 0.000 0.458 6 Q N 0.877 120.699 119.800 0.036 0.000 2.249 6 Q HA 0.475 4.820 4.340 0.009 0.000 0.226 6 Q C -0.044 176.001 176.000 0.076 0.000 0.983 6 Q CA -0.609 55.237 55.803 0.073 0.000 0.930 6 Q CB 1.021 29.830 28.738 0.118 0.000 1.193 6 Q HN 0.793 nan 8.270 nan 0.000 0.508 7 S N -0.380 115.376 115.700 0.092 0.000 2.600 7 S HA 0.389 4.865 4.470 0.009 0.000 0.265 7 S C 0.450 175.088 174.600 0.063 0.000 1.325 7 S CA -0.541 57.703 58.200 0.075 0.000 1.002 7 S CB 0.680 63.932 63.200 0.086 0.000 0.921 7 S HN 0.691 nan 8.310 nan 0.000 0.554 8 G N 0.886 109.710 108.800 0.039 0.000 2.569 8 G HA2 0.414 4.379 3.960 0.009 0.000 0.249 8 G HA3 0.414 4.379 3.960 0.009 0.000 0.249 8 G C -0.037 174.865 174.900 0.004 0.000 1.216 8 G CA -0.721 44.389 45.100 0.017 0.000 0.845 8 G HN 0.818 nan 8.290 nan 0.000 0.568 9 S N -0.286 115.401 115.700 -0.022 0.000 2.560 9 S HA 0.196 4.672 4.470 0.009 0.000 0.276 9 S C 0.207 174.776 174.600 -0.053 0.000 1.350 9 S CA 0.314 58.490 58.200 -0.041 0.000 1.024 9 S CB 0.765 63.911 63.200 -0.090 0.000 0.864 9 S HN 0.648 nan 8.310 nan 0.000 0.536 10 E N -0.283 119.890 120.200 -0.045 0.000 2.390 10 E HA 0.396 4.752 4.350 0.009 0.000 0.280 10 E C -1.903 174.679 176.600 -0.031 0.000 0.992 10 E CA -0.722 55.655 56.400 -0.038 0.000 0.790 10 E CB 1.533 31.222 29.700 -0.018 0.000 1.248 10 E HN 0.300 nan 8.360 nan 0.000 0.447 11 L N 3.559 124.774 121.223 -0.013 0.000 2.296 11 L HA 0.533 4.878 4.340 0.009 0.000 0.286 11 L C -1.305 175.590 176.870 0.042 0.000 1.023 11 L CA -0.125 54.727 54.840 0.019 0.000 0.812 11 L CB 1.078 43.169 42.059 0.055 0.000 1.223 11 L HN 0.519 nan 8.230 nan 0.000 0.421 12 M N 4.177 123.806 119.600 0.049 0.000 2.530 12 M HA 0.458 4.943 4.480 0.009 0.000 0.307 12 M C -0.383 175.951 176.300 0.056 0.000 1.161 12 M CA -0.945 54.379 55.300 0.039 0.000 0.903 12 M CB 2.155 34.763 32.600 0.012 0.000 1.711 12 M HN 0.403 nan 8.290 nan 0.000 0.451 13 K N 1.791 122.217 120.400 0.044 0.000 2.295 13 K HA 0.378 4.704 4.320 0.009 0.000 0.270 13 K C -2.422 174.199 176.600 0.035 0.000 1.011 13 K CA -1.560 54.754 56.287 0.045 0.000 0.953 13 K CB -0.156 32.362 32.500 0.031 0.000 0.956 13 K HN 0.283 nan 8.250 nan 0.000 0.477 14 P HA 0.019 nan 4.420 nan 0.000 0.269 14 P C 0.756 178.064 177.300 0.014 0.000 1.209 14 P CA 0.626 63.744 63.100 0.030 0.000 0.776 14 P CB 0.538 32.258 31.700 0.034 0.000 0.876 15 G N 0.777 109.579 108.800 0.004 0.000 2.299 15 G HA2 -0.234 3.732 3.960 0.009 0.000 0.237 15 G HA3 -0.234 3.732 3.960 0.009 0.000 0.237 15 G C 0.592 175.483 174.900 -0.015 0.000 1.027 15 G CA 0.148 45.244 45.100 -0.007 0.000 0.619 15 G HN 0.845 nan 8.290 nan 0.000 0.513 16 A N -0.193 122.621 122.820 -0.011 0.000 2.346 16 A HA 0.737 5.063 4.320 0.009 0.000 0.255 16 A C 0.755 178.319 177.584 -0.034 0.000 1.113 16 A CA 1.302 53.328 52.037 -0.018 0.000 0.798 16 A CB 0.652 19.646 19.000 -0.009 0.000 1.073 16 A HN 1.602 nan 8.150 nan 0.000 0.502 17 S N -1.773 113.902 115.700 -0.042 0.000 2.526 17 S HA 0.607 5.082 4.470 0.009 0.000 0.293 17 S C -1.083 173.479 174.600 -0.063 0.000 1.092 17 S CA -0.394 57.769 58.200 -0.061 0.000 0.980 17 S CB 1.248 64.409 63.200 -0.065 0.000 1.048 17 S HN 1.437 nan 8.310 nan 0.000 0.483 18 V N 3.811 123.675 119.914 -0.084 0.000 3.102 18 V HA 0.672 4.798 4.120 0.009 0.000 0.312 18 V C -1.389 174.650 176.094 -0.092 0.000 1.135 18 V CA -0.512 61.741 62.300 -0.079 0.000 1.022 18 V CB 2.248 34.020 31.823 -0.085 0.000 1.056 18 V HN 0.918 nan 8.190 nan 0.000 0.436 19 Q N 3.126 122.892 119.800 -0.056 0.000 2.309 19 Q HA 0.529 4.875 4.340 0.009 0.000 0.270 19 Q C -1.834 174.183 176.000 0.029 0.000 1.023 19 Q CA -0.630 55.159 55.803 -0.023 0.000 0.758 19 Q CB 1.780 30.521 28.738 0.004 0.000 1.247 19 Q HN 0.693 nan 8.270 nan 0.000 0.455 20 I N 2.733 123.296 120.570 -0.011 0.000 2.385 20 I HA 0.235 4.410 4.170 0.009 0.000 0.294 20 I C 0.192 176.423 176.117 0.190 0.000 0.988 20 I CA 0.254 61.589 61.300 0.059 0.000 1.265 20 I CB 1.776 39.787 38.000 0.018 0.000 1.388 20 I HN 0.590 nan 8.210 nan 0.000 0.480 21 S N 4.692 120.512 115.700 0.200 0.000 2.638 21 S HA 0.690 5.165 4.470 0.009 0.000 0.298 21 S C -0.635 174.003 174.600 0.063 0.000 1.111 21 S CA -0.682 57.544 58.200 0.043 0.000 1.027 21 S CB 1.718 64.937 63.200 0.033 0.000 1.064 21 S HN 0.734 nan 8.310 nan 0.000 0.525 22 c N 2.723 121.255 118.600 -0.113 0.000 2.919 22 c HA 0.542 5.117 4.570 0.009 0.000 0.337 22 c C -0.505 173.493 174.090 -0.154 0.000 1.039 22 c CA -0.601 55.690 56.329 -0.064 0.000 1.373 22 c CB -0.353 42.119 42.510 -0.064 0.000 1.843 22 c HN 1.080 nan 8.230 nan 0.000 0.493 23 K N 4.107 124.424 120.400 -0.139 0.000 2.285 23 K HA 0.659 4.984 4.320 0.009 0.000 0.286 23 K C 0.062 176.589 176.600 -0.120 0.000 1.072 23 K CA 0.018 56.205 56.287 -0.166 0.000 0.913 23 K CB 0.836 33.255 32.500 -0.134 0.000 1.067 23 K HN 0.810 nan 8.250 nan 0.000 0.479 24 A N 3.401 126.135 122.820 -0.143 0.000 2.301 24 A HA 0.534 4.860 4.320 0.009 0.000 0.312 24 A C -0.406 177.033 177.584 -0.242 0.000 1.182 24 A CA -0.452 51.531 52.037 -0.089 0.000 0.826 24 A CB 0.869 19.933 19.000 0.107 0.000 1.134 24 A HN 0.834 nan 8.150 nan 0.000 0.501 25 T N -1.843 112.595 114.554 -0.193 0.000 2.843 25 T HA 0.665 5.021 4.350 0.009 0.000 0.302 25 T C 0.566 175.184 174.700 -0.137 0.000 1.232 25 T CA 0.105 62.083 62.100 -0.203 0.000 1.009 25 T CB 1.224 70.016 68.868 -0.126 0.000 1.254 25 T HN 2.393 nan 8.240 nan 0.000 0.504 26 G N 0.319 109.047 108.800 -0.119 0.000 2.176 26 G HA2 -0.058 3.908 3.960 0.009 0.000 0.253 26 G HA3 -0.058 3.908 3.960 0.009 0.000 0.253 26 G C -0.181 174.743 174.900 0.040 0.000 0.979 26 G CA 0.936 46.011 45.100 -0.041 0.000 0.641 26 G HN 2.054 nan 8.290 nan 0.000 0.530 27 Y N -2.736 117.501 120.300 -0.106 0.000 2.713 27 Y HA 0.641 5.197 4.550 0.009 0.000 0.335 27 Y C -0.052 175.852 175.900 0.008 0.000 1.222 27 Y CA -0.805 57.243 58.100 -0.088 0.000 1.061 27 Y CB 0.233 38.547 38.460 -0.242 0.000 1.314 27 Y HN 0.181 nan 8.280 nan 0.000 0.453 28 T N 3.998 118.696 114.554 0.240 0.000 2.961 28 T HA 0.042 4.398 4.350 0.009 0.000 0.270 28 T C 0.711 175.563 174.700 0.253 0.000 0.926 28 T CA 0.122 62.333 62.100 0.185 0.000 1.112 28 T CB -0.590 68.412 68.868 0.225 0.000 0.926 28 T HN 0.618 nan 8.240 nan 0.000 0.612 29 F N 3.915 123.715 119.950 -0.249 0.000 2.045 29 F HA -0.299 4.235 4.527 0.011 0.000 0.297 29 F C 2.542 178.405 175.800 0.104 0.000 1.114 29 F CA 2.452 60.326 58.000 -0.209 0.000 1.207 29 F CB -0.681 38.170 39.000 -0.248 0.000 0.964 29 F HN 0.575 nan 8.300 nan 0.000 0.486 30 S N -0.939 114.785 115.700 0.041 0.000 2.469 30 S HA -0.163 4.313 4.470 0.009 0.000 0.238 30 S C 1.403 175.948 174.600 -0.092 0.000 0.998 30 S CA 1.287 59.434 58.200 -0.088 0.000 0.957 30 S CB -0.643 62.566 63.200 0.014 0.000 0.764 30 S HN 0.485 nan 8.310 nan 0.000 0.514 31 D N 0.193 120.615 120.400 0.036 0.000 2.349 31 D HA 0.231 4.877 4.640 0.009 0.000 0.224 31 D C -0.461 175.648 176.300 -0.318 0.000 1.029 31 D CA 0.413 54.337 54.000 -0.127 0.000 0.879 31 D CB 0.003 40.708 40.800 -0.158 0.000 0.906 31 D HN 0.491 nan 8.370 nan 0.000 0.528 32 Y N -1.526 118.707 120.300 -0.111 0.000 2.662 32 Y HA 0.452 5.008 4.550 0.010 0.000 0.335 32 Y C -0.568 175.231 175.900 -0.168 0.000 1.066 32 Y CA -1.351 56.700 58.100 -0.082 0.000 1.116 32 Y CB 0.847 39.255 38.460 -0.087 0.000 1.308 32 Y HN -0.245 nan 8.280 nan 0.000 0.502 33 W N 1.903 123.210 121.300 0.012 0.000 2.433 33 W HA 0.672 5.337 4.660 0.009 0.000 0.315 33 W C -0.898 175.542 176.519 -0.133 0.000 1.087 33 W CA -0.343 56.960 57.345 -0.071 0.000 1.205 33 W CB 0.954 30.384 29.460 -0.049 0.000 1.288 33 W HN 0.114 nan 8.180 nan 0.000 0.504 34 I N 4.349 124.927 120.570 0.013 0.000 2.336 34 I HA 0.166 4.342 4.170 0.009 0.000 0.292 34 I C 0.178 176.123 176.117 -0.288 0.000 0.991 34 I CA -0.840 60.337 61.300 -0.205 0.000 1.227 34 I CB 0.950 38.785 38.000 -0.276 0.000 1.366 34 I HN 0.252 nan 8.210 nan 0.000 0.466 35 E N 4.961 124.927 120.200 -0.389 0.000 2.248 35 E HA 0.291 4.646 4.350 0.009 0.000 0.272 35 E C -1.536 174.710 176.600 -0.590 0.000 1.008 35 E CA -0.452 55.762 56.400 -0.310 0.000 0.856 35 E CB 1.604 31.205 29.700 -0.165 0.000 1.120 35 E HN 0.380 nan 8.360 nan 0.000 0.397 36 W N 1.133 122.297 121.300 -0.227 0.000 2.424 36 W HA 0.387 5.050 4.660 0.005 0.000 0.318 36 W C -0.778 175.761 176.519 0.033 0.000 1.016 36 W CA -0.588 56.696 57.345 -0.102 0.000 1.268 36 W CB 1.342 30.704 29.460 -0.163 0.000 1.297 36 W HN 0.066 nan 8.180 nan 0.000 0.428 37 V N 3.892 124.011 119.914 0.341 0.000 2.513 37 V HA 0.431 4.556 4.120 0.009 0.000 0.299 37 V C -0.021 176.294 176.094 0.368 0.000 1.035 37 V CA -1.377 61.149 62.300 0.376 0.000 0.889 37 V CB 1.573 33.672 31.823 0.460 0.000 0.988 37 V HN 0.390 nan 8.190 nan 0.000 0.440 38 K N 3.649 124.188 120.400 0.232 0.000 2.156 38 K HA 0.649 4.974 4.320 0.009 0.000 0.254 38 K C -0.791 175.816 176.600 0.011 0.000 0.950 38 K CA -0.617 55.647 56.287 -0.038 0.000 0.849 38 K CB 1.522 33.989 32.500 -0.054 0.000 1.100 38 K HN 0.765 nan 8.250 nan 0.000 0.434 39 Q N 4.004 123.731 119.800 -0.121 0.000 2.709 39 Q HA 0.193 4.539 4.340 0.009 0.000 0.232 39 Q C -1.430 174.549 176.000 -0.035 0.000 0.856 39 Q CA -0.559 55.251 55.803 0.012 0.000 0.788 39 Q CB 1.038 29.859 28.738 0.139 0.000 1.386 39 Q HN 0.605 nan 8.270 nan 0.000 0.453 40 R N 4.079 124.599 120.500 0.033 0.000 2.442 40 R HA 0.111 4.457 4.340 0.009 0.000 0.291 40 R C -1.798 174.596 176.300 0.156 0.000 1.069 40 R CA -1.308 54.858 56.100 0.109 0.000 1.022 40 R CB 0.286 30.721 30.300 0.225 0.000 0.976 40 R HN 0.454 nan 8.270 nan 0.000 0.443 41 P HA -0.304 nan 4.420 nan 0.000 0.224 41 P C 1.065 178.381 177.300 0.027 0.000 1.130 41 P CA 2.088 65.221 63.100 0.054 0.000 0.976 41 P CB 0.073 31.808 31.700 0.058 0.000 0.781 42 G N -3.126 105.655 108.800 -0.031 0.000 2.880 42 G HA2 -0.050 3.916 3.960 0.009 0.000 0.209 42 G HA3 -0.050 3.916 3.960 0.009 0.000 0.209 42 G C 0.552 175.312 174.900 -0.234 0.000 1.157 42 G CA 0.164 45.175 45.100 -0.148 0.000 0.779 42 G HN 0.353 nan 8.290 nan 0.000 0.539 43 H N -0.469 118.621 119.070 0.034 0.000 2.497 43 H HA 0.471 5.032 4.556 0.009 0.000 0.331 43 H C 0.957 176.308 175.328 0.038 0.000 1.457 43 H CA 0.138 56.207 56.048 0.036 0.000 1.459 43 H CB 0.890 30.675 29.762 0.038 0.000 1.728 43 H HN 0.130 nan 8.280 nan 0.000 0.691 44 G N -0.160 108.760 108.800 0.200 0.000 2.773 44 G HA2 0.366 4.332 3.960 0.009 0.000 0.186 44 G HA3 0.366 4.332 3.960 0.009 0.000 0.186 44 G C -0.786 174.196 174.900 0.136 0.000 1.411 44 G CA -0.433 44.743 45.100 0.126 0.000 1.054 44 G HN 0.196 nan 8.290 nan 0.000 0.579 45 L N 0.932 122.232 121.223 0.127 0.000 2.295 45 L HA 0.420 4.766 4.340 0.009 0.000 0.285 45 L C -0.000 176.977 176.870 0.179 0.000 1.035 45 L CA -0.696 54.244 54.840 0.167 0.000 0.806 45 L CB 1.394 43.559 42.059 0.176 0.000 1.214 45 L HN 0.751 nan 8.230 nan 0.000 0.426 46 E N 1.811 122.132 120.200 0.202 0.000 2.256 46 E HA 0.228 4.584 4.350 0.009 0.000 0.268 46 E C -1.511 175.277 176.600 0.313 0.000 0.877 46 E CA -0.934 55.600 56.400 0.224 0.000 0.757 46 E CB 1.208 31.001 29.700 0.155 0.000 1.183 46 E HN 0.436 nan 8.360 nan 0.000 0.418 47 W N 5.878 127.262 121.300 0.140 0.000 2.368 47 W HA 0.151 4.818 4.660 0.012 0.000 0.316 47 W C 0.057 176.704 176.519 0.214 0.000 1.375 47 W CA -0.442 56.999 57.345 0.159 0.000 1.261 47 W CB 0.530 30.055 29.460 0.108 0.000 1.298 47 W HN 0.644 nan 8.180 nan 0.000 0.539 48 I N 5.092 125.588 120.570 -0.124 0.000 2.703 48 I HA 0.268 4.444 4.170 0.009 0.000 0.259 48 I C 1.400 177.272 176.117 -0.407 0.000 1.151 48 I CA 1.377 62.634 61.300 -0.072 0.000 1.470 48 I CB -1.486 36.661 38.000 0.245 0.000 1.112 48 I HN 0.601 nan 8.210 nan 0.000 0.437 49 G N 1.099 109.222 108.800 -1.128 0.000 2.368 49 G HA2 0.245 4.210 3.960 0.009 0.000 0.302 49 G HA3 0.245 4.210 3.960 0.009 0.000 0.302 49 G C -2.075 172.539 174.900 -0.477 0.000 1.329 49 G CA -0.353 44.059 45.100 -1.147 0.000 0.935 49 G HN 0.226 nan 8.290 nan 0.000 0.590 50 D N -1.417 118.964 120.400 -0.031 0.000 2.652 50 D HA 0.842 5.488 4.640 0.009 0.000 0.285 50 D C 0.161 176.607 176.300 0.244 0.000 1.173 50 D CA -0.167 53.870 54.000 0.061 0.000 0.981 50 D CB 1.908 42.944 40.800 0.393 0.000 1.440 50 D HN 1.030 nan 8.370 nan 0.000 0.485 51 I N -2.320 118.407 120.570 0.261 0.000 4.236 51 I HA 0.417 4.593 4.170 0.009 0.000 0.242 51 I C -0.513 175.428 176.117 -0.293 0.000 0.967 51 I CA -0.712 60.642 61.300 0.091 0.000 1.546 51 I CB 1.268 39.340 38.000 0.119 0.000 1.156 51 I HN 0.563 nan 8.210 nan 0.000 0.379 52 C N 0.044 119.044 119.300 -0.500 0.000 3.721 52 C HA 0.347 4.813 4.460 0.009 0.000 0.562 52 C C 2.001 176.821 174.990 -0.284 0.000 1.399 52 C CA 0.231 58.985 59.018 -0.441 0.000 2.478 52 C CB -0.056 27.072 27.740 -1.020 0.000 3.668 52 C HN 0.874 nan 8.230 nan 0.000 0.565 53 G N 1.241 109.861 108.800 -0.300 0.000 2.464 53 G HA2 -0.029 3.936 3.960 0.009 0.000 0.217 53 G HA3 -0.029 3.936 3.960 0.009 0.000 0.217 53 G C 1.556 176.374 174.900 -0.136 0.000 1.138 53 G CA 2.064 47.060 45.100 -0.173 0.000 0.793 53 G HN 0.585 nan 8.290 nan 0.000 0.539 54 T N -4.883 109.558 114.554 -0.190 0.000 2.958 54 T HA 0.405 4.761 4.350 0.009 0.000 0.256 54 T C 1.801 176.441 174.700 -0.100 0.000 0.983 54 T CA 0.962 62.985 62.100 -0.128 0.000 0.924 54 T CB 0.517 69.302 68.868 -0.139 0.000 1.136 54 T HN 1.305 nan 8.240 nan 0.000 0.506 55 G N 1.980 110.700 108.800 -0.134 0.000 2.175 55 G HA2 -0.267 3.698 3.960 0.009 0.000 0.244 55 G HA3 -0.267 3.698 3.960 0.009 0.000 0.244 55 G C 0.118 174.983 174.900 -0.058 0.000 0.982 55 G CA 0.084 45.149 45.100 -0.057 0.000 0.641 55 G HN 0.824 nan 8.290 nan 0.000 0.527 56 R N 1.474 121.890 120.500 -0.140 0.000 2.570 56 R HA 0.424 4.770 4.340 0.009 0.000 0.277 56 R C 0.498 176.791 176.300 -0.010 0.000 1.039 56 R CA 1.127 57.188 56.100 -0.065 0.000 1.065 56 R CB 0.139 30.397 30.300 -0.070 0.000 0.964 56 R HN 0.427 nan 8.270 nan 0.000 0.428 57 T N 1.848 116.458 114.554 0.093 0.000 2.887 57 T HA 0.545 4.900 4.350 0.009 0.000 0.288 57 T C -0.445 174.279 174.700 0.040 0.000 1.021 57 T CA -1.081 61.059 62.100 0.066 0.000 1.000 57 T CB 1.811 70.616 68.868 -0.105 0.000 1.034 57 T HN 0.608 nan 8.240 nan 0.000 0.467 58 R N 1.508 122.014 120.500 0.009 0.000 2.502 58 R HA 0.459 4.804 4.340 0.009 0.000 0.300 58 R C -1.584 174.638 176.300 -0.130 0.000 0.984 58 R CA -0.715 55.443 56.100 0.097 0.000 0.882 58 R CB 1.659 32.178 30.300 0.364 0.000 1.180 58 R HN 0.636 nan 8.270 nan 0.000 0.444 59 Y N 0.641 121.024 120.300 0.138 0.000 2.446 59 Y HA 0.228 4.783 4.550 0.008 0.000 0.338 59 Y C 0.739 176.646 175.900 0.011 0.000 1.055 59 Y CA -1.105 56.971 58.100 -0.040 0.000 1.101 59 Y CB 1.241 39.639 38.460 -0.103 0.000 1.221 59 Y HN 0.397 nan 8.280 nan 0.000 0.460 60 N N 3.329 122.073 118.700 0.073 0.000 2.671 60 N HA -0.041 4.705 4.740 0.009 0.000 0.274 60 N C 0.722 176.330 175.510 0.163 0.000 1.188 60 N CA 0.299 53.478 53.050 0.216 0.000 1.065 60 N CB 0.199 38.807 38.487 0.202 0.000 1.415 60 N HN 0.735 nan 8.380 nan 0.000 0.511 61 E N 2.053 122.358 120.200 0.175 0.000 2.164 61 E HA -0.294 4.062 4.350 0.009 0.000 0.206 61 E C 1.340 177.981 176.600 0.068 0.000 1.032 61 E CA 1.456 57.919 56.400 0.106 0.000 0.832 61 E CB -0.043 29.723 29.700 0.110 0.000 0.742 61 E HN 0.751 nan 8.360 nan 0.000 0.460 62 K N 0.530 120.984 120.400 0.089 0.000 2.515 62 K HA -0.064 4.262 4.320 0.009 0.000 0.196 62 K C 0.441 177.074 176.600 0.055 0.000 1.038 62 K CA 0.190 56.517 56.287 0.068 0.000 0.967 62 K CB 0.014 32.561 32.500 0.079 0.000 0.780 62 K HN -0.093 nan 8.250 nan 0.000 0.483 63 L N 2.840 124.098 121.223 0.058 0.000 2.367 63 L HA 0.101 4.447 4.340 0.009 0.000 0.275 63 L C 0.097 176.977 176.870 0.017 0.000 1.129 63 L CA 0.369 55.236 54.840 0.045 0.000 0.839 63 L CB 1.191 43.287 42.059 0.062 0.000 1.133 63 L HN 0.061 nan 8.230 nan 0.000 0.453 64 K N 3.818 124.228 120.400 0.017 0.000 2.199 64 K HA 0.469 4.795 4.320 0.009 0.000 0.226 64 K C -0.413 176.188 176.600 0.001 0.000 1.237 64 K CA -0.026 56.264 56.287 0.005 0.000 1.170 64 K CB -0.138 32.367 32.500 0.010 0.000 1.418 64 K HN 0.663 nan 8.250 nan 0.000 0.255 65 A N 1.903 124.711 122.820 -0.019 0.000 2.583 65 A HA 0.385 4.711 4.320 0.009 0.000 0.298 65 A C -1.012 176.517 177.584 -0.092 0.000 1.055 65 A CA -0.925 51.092 52.037 -0.034 0.000 0.714 65 A CB 0.944 19.948 19.000 0.006 0.000 1.277 65 A HN 0.380 nan 8.150 nan 0.000 0.406 66 M N 2.253 121.780 119.600 -0.122 0.000 2.080 66 M HA 0.541 5.026 4.480 0.009 0.000 0.350 66 M C 0.216 176.363 176.300 -0.254 0.000 1.143 66 M CA -0.157 55.027 55.300 -0.194 0.000 1.064 66 M CB 1.032 33.535 32.600 -0.162 0.000 1.429 66 M HN 0.888 nan 8.290 nan 0.000 0.418 67 A N 2.597 125.194 122.820 -0.373 0.000 2.320 67 A HA 0.922 5.248 4.320 0.009 0.000 0.334 67 A C -0.282 176.892 177.584 -0.683 0.000 1.147 67 A CA -0.487 51.275 52.037 -0.458 0.000 0.820 67 A CB 1.200 19.960 19.000 -0.400 0.000 1.218 67 A HN 0.670 nan 8.150 nan 0.000 0.482 68 T N 1.786 116.022 114.554 -0.529 0.000 3.109 68 T HA 0.546 4.902 4.350 0.009 0.000 0.311 68 T C -1.406 173.203 174.700 -0.151 0.000 1.011 68 T CA -0.092 61.790 62.100 -0.364 0.000 1.026 68 T CB 0.308 69.050 68.868 -0.211 0.000 1.047 68 T HN 0.344 nan 8.240 nan 0.000 0.448 69 F N 2.450 122.527 119.950 0.210 0.000 2.450 69 F HA 0.742 5.274 4.527 0.007 0.000 0.332 69 F C 0.988 176.885 175.800 0.162 0.000 1.093 69 F CA -1.042 57.038 58.000 0.133 0.000 1.003 69 F CB 1.681 40.773 39.000 0.154 0.000 1.151 69 F HN 0.506 nan 8.300 nan 0.000 0.474 70 T N -0.581 114.221 114.554 0.412 0.000 2.916 70 T HA 0.868 5.224 4.350 0.009 0.000 0.305 70 T C -1.114 173.839 174.700 0.422 0.000 1.119 70 T CA -1.008 61.289 62.100 0.328 0.000 1.008 70 T CB 1.892 70.896 68.868 0.227 0.000 1.129 70 T HN 0.844 nan 8.240 nan 0.000 0.480 71 A N 1.581 124.607 122.820 0.345 0.000 2.332 71 A HA 0.626 4.952 4.320 0.009 0.000 0.300 71 A C -0.664 177.150 177.584 0.382 0.000 1.153 71 A CA -0.689 51.598 52.037 0.417 0.000 0.764 71 A CB 0.997 20.178 19.000 0.302 0.000 1.174 71 A HN 0.863 nan 8.150 nan 0.000 0.467 72 D N 3.631 124.267 120.400 0.394 0.000 2.479 72 D HA 0.133 4.779 4.640 0.009 0.000 0.218 72 D C 1.306 177.646 176.300 0.067 0.000 1.131 72 D CA 0.404 54.546 54.000 0.236 0.000 0.916 72 D CB 0.810 41.798 40.800 0.314 0.000 1.022 72 D HN 0.566 nan 8.370 nan 0.000 0.515 73 T N -0.382 114.267 114.554 0.159 0.000 3.025 73 T HA -0.096 4.259 4.350 0.009 0.000 0.270 73 T C 1.750 176.422 174.700 -0.046 0.000 1.126 73 T CA 0.543 62.715 62.100 0.121 0.000 1.105 73 T CB 0.158 69.153 68.868 0.213 0.000 0.884 73 T HN 0.094 nan 8.240 nan 0.000 0.522 74 S N 1.883 117.560 115.700 -0.039 0.000 2.377 74 S HA -0.014 4.461 4.470 0.009 0.000 0.223 74 S C 2.294 176.829 174.600 -0.107 0.000 1.030 74 S CA 1.112 59.281 58.200 -0.051 0.000 0.970 74 S CB -0.216 62.973 63.200 -0.017 0.000 0.830 74 S HN 0.828 nan 8.310 nan 0.000 0.473 75 S N 0.647 116.264 115.700 -0.139 0.000 2.540 75 S HA 0.225 4.700 4.470 0.009 0.000 0.218 75 S C 0.182 174.557 174.600 -0.375 0.000 0.977 75 S CA -0.289 57.807 58.200 -0.174 0.000 0.918 75 S CB -0.602 62.558 63.200 -0.067 0.000 0.806 75 S HN 0.528 nan 8.310 nan 0.000 0.496 76 N N 1.078 119.379 118.700 -0.666 0.000 2.708 76 N HA -0.114 4.632 4.740 0.009 0.000 0.255 76 N C -1.268 173.510 175.510 -1.221 0.000 1.046 76 N CA 0.753 52.915 53.050 -1.479 0.000 0.715 76 N CB -1.368 36.592 38.487 -0.878 0.000 0.895 76 N HN 0.434 nan 8.380 nan 0.000 0.545 77 T N 0.124 114.154 114.554 -0.873 0.000 2.916 77 T HA 0.672 5.028 4.350 0.009 0.000 0.298 77 T C -0.374 174.196 174.700 -0.217 0.000 1.031 77 T CA -0.478 61.336 62.100 -0.478 0.000 0.993 77 T CB 1.992 70.564 68.868 -0.494 0.000 1.045 77 T HN 0.331 nan 8.240 nan 0.000 0.454 78 A N 2.797 125.555 122.820 -0.103 0.000 2.317 78 A HA 0.897 5.222 4.320 0.009 0.000 0.327 78 A C -1.139 176.458 177.584 0.021 0.000 1.178 78 A CA -0.559 51.589 52.037 0.184 0.000 0.817 78 A CB 0.336 19.523 19.000 0.313 0.000 1.189 78 A HN 0.674 nan 8.150 nan 0.000 0.489 79 F N 0.599 120.777 119.950 0.381 0.000 2.579 79 F HA 0.731 5.258 4.527 0.000 0.000 0.324 79 F C 0.161 175.958 175.800 -0.005 0.000 1.058 79 F CA -0.728 57.398 58.000 0.209 0.000 0.944 79 F CB 2.279 41.338 39.000 0.098 0.000 1.245 79 F HN 0.513 nan 8.300 nan 0.000 0.477 80 M N 2.506 122.016 119.600 -0.151 0.000 2.213 80 M HA 0.397 4.882 4.480 0.009 0.000 0.286 80 M C -1.528 174.633 176.300 -0.232 0.000 1.008 80 M CA -0.644 54.408 55.300 -0.414 0.000 0.937 80 M CB 1.718 33.567 32.600 -1.251 0.000 1.600 80 M HN 0.715 nan 8.290 nan 0.000 0.450 81 Q N 3.475 123.179 119.800 -0.160 0.000 2.214 81 Q HA 0.839 5.184 4.340 0.009 0.000 0.251 81 Q C -2.011 173.868 176.000 -0.202 0.000 0.936 81 Q CA -0.276 55.435 55.803 -0.154 0.000 0.894 81 Q CB 1.612 30.277 28.738 -0.122 0.000 1.252 81 Q HN 0.736 nan 8.270 nan 0.000 0.448 82 L N 1.050 122.258 121.223 -0.024 0.000 2.612 82 L HA 0.572 4.918 4.340 0.009 0.000 0.256 82 L C -1.024 175.854 176.870 0.013 0.000 0.949 82 L CA -0.137 54.699 54.840 -0.007 0.000 0.867 82 L CB 2.304 44.359 42.059 -0.006 0.000 1.417 82 L HN 0.802 nan 8.230 nan 0.000 0.414 83 T N -0.904 113.668 114.554 0.030 0.000 2.883 83 T HA 0.337 4.693 4.350 0.009 0.000 0.296 83 T C 0.793 175.531 174.700 0.064 0.000 1.117 83 T CA 0.119 62.243 62.100 0.041 0.000 1.006 83 T CB 1.817 70.705 68.868 0.033 0.000 1.191 83 T HN 0.674 nan 8.240 nan 0.000 0.508 84 S N 0.293 116.034 115.700 0.068 0.000 2.469 84 S HA -0.149 4.326 4.470 0.009 0.000 0.238 84 S C 1.603 176.258 174.600 0.091 0.000 0.998 84 S CA 1.518 59.771 58.200 0.089 0.000 0.957 84 S CB -0.376 62.875 63.200 0.085 0.000 0.764 84 S HN 0.772 nan 8.310 nan 0.000 0.514 85 E N 1.716 121.959 120.200 0.073 0.000 2.208 85 E HA -0.122 4.233 4.350 0.009 0.000 0.193 85 E C 0.829 177.476 176.600 0.079 0.000 0.988 85 E CA 1.372 57.811 56.400 0.064 0.000 0.828 85 E CB -0.163 29.562 29.700 0.042 0.000 0.763 85 E HN 0.540 nan 8.360 nan 0.000 0.478 86 D N 0.151 120.614 120.400 0.105 0.000 2.349 86 D HA 0.017 4.663 4.640 0.009 0.000 0.224 86 D C -0.142 176.303 176.300 0.241 0.000 1.029 86 D CA 0.226 54.332 54.000 0.177 0.000 0.879 86 D CB 0.198 41.082 40.800 0.141 0.000 0.906 86 D HN -0.042 nan 8.370 nan 0.000 0.528 87 S N 0.636 116.436 115.700 0.167 0.000 2.498 87 S HA 0.479 4.955 4.470 0.009 0.000 0.281 87 S C 0.304 174.981 174.600 0.129 0.000 1.265 87 S CA -0.254 58.046 58.200 0.167 0.000 1.071 87 S CB 0.818 64.101 63.200 0.138 0.000 0.894 87 S HN 0.382 nan 8.310 nan 0.000 0.491 88 A N 2.848 125.745 122.820 0.128 0.000 2.456 88 A HA 0.568 4.893 4.320 0.009 0.000 0.294 88 A C -1.009 176.495 177.584 -0.134 0.000 1.057 88 A CA -0.647 51.348 52.037 -0.071 0.000 0.623 88 A CB 0.452 19.296 19.000 -0.259 0.000 1.338 88 A HN 0.758 nan 8.150 nan 0.000 0.464 89 V N 0.874 120.648 119.914 -0.234 0.000 2.461 89 V HA 0.631 4.757 4.120 0.009 0.000 0.275 89 V C -1.428 174.399 176.094 -0.446 0.000 1.047 89 V CA -0.085 62.060 62.300 -0.258 0.000 0.955 89 V CB 0.337 31.979 31.823 -0.301 0.000 0.988 89 V HN 0.684 nan 8.190 nan 0.000 0.471 90 Y N 6.512 126.721 120.300 -0.152 0.000 2.331 90 Y HA 0.583 5.140 4.550 0.011 0.000 0.338 90 Y C -0.386 175.498 175.900 -0.026 0.000 0.992 90 Y CA -0.352 57.752 58.100 0.007 0.000 1.121 90 Y CB 1.417 39.963 38.460 0.143 0.000 1.184 90 Y HN 0.620 nan 8.280 nan 0.000 0.469 91 Y N 1.385 121.901 120.300 0.360 0.000 2.387 91 Y HA 0.469 5.026 4.550 0.012 0.000 0.330 91 Y C -0.045 175.917 175.900 0.103 0.000 1.133 91 Y CA -1.253 57.016 58.100 0.281 0.000 1.152 91 Y CB 1.485 40.188 38.460 0.405 0.000 1.215 91 Y HN 0.595 nan 8.280 nan 0.000 0.466 92 c N 3.351 121.999 118.600 0.081 0.000 2.298 92 c HA 0.942 5.517 4.570 0.009 0.000 0.323 92 c C -0.249 173.615 174.090 -0.378 0.000 1.284 92 c CA -0.298 55.739 56.329 -0.486 0.000 1.577 92 c CB -1.479 40.737 42.510 -0.490 0.000 2.249 92 c HN 0.867 nan 8.230 nan 0.000 0.497 93 A N 6.156 128.619 122.820 -0.596 0.000 2.469 93 A HA 0.863 5.188 4.320 0.009 0.000 0.299 93 A C -0.887 176.379 177.584 -0.529 0.000 1.098 93 A CA -0.641 50.978 52.037 -0.697 0.000 0.737 93 A CB 1.242 19.469 19.000 -1.288 0.000 1.312 93 A HN 0.879 nan 8.150 nan 0.000 0.414 94 R N 1.393 121.632 120.500 -0.436 0.000 2.295 94 R HA 0.437 4.783 4.340 0.009 0.000 0.324 94 R C -0.598 175.569 176.300 -0.223 0.000 0.968 94 R CA -0.064 55.855 56.100 -0.301 0.000 0.837 94 R CB 1.341 31.428 30.300 -0.355 0.000 1.133 94 R HN 0.715 nan 8.270 nan 0.000 0.450 95 S N 2.918 118.564 115.700 -0.089 0.000 2.481 95 S HA 0.322 4.797 4.470 0.009 0.000 0.276 95 S C 0.091 174.749 174.600 0.096 0.000 1.247 95 S CA -0.393 57.793 58.200 -0.023 0.000 1.053 95 S CB 0.483 63.698 63.200 0.025 0.000 0.925 95 S HN 0.666 nan 8.310 nan 0.000 0.491 96 A N 4.551 127.399 122.820 0.047 0.000 2.466 96 A HA 0.274 4.599 4.320 0.009 0.000 0.238 96 A C 1.486 179.132 177.584 0.103 0.000 1.074 96 A CA -0.024 52.084 52.037 0.117 0.000 0.774 96 A CB -0.098 18.947 19.000 0.075 0.000 1.015 96 A HN 0.937 nan 8.150 nan 0.000 0.498 97 S N -0.236 115.514 115.700 0.083 0.000 2.399 97 S HA -0.126 4.349 4.470 0.009 0.000 0.231 97 S C 0.856 175.332 174.600 -0.207 0.000 1.022 97 S CA 1.635 59.736 58.200 -0.165 0.000 0.983 97 S CB -0.405 62.609 63.200 -0.309 0.000 0.803 97 S HN 0.679 nan 8.310 nan 0.000 0.480 98 Y N 1.018 121.316 120.300 -0.002 0.000 2.537 98 Y HA 0.386 4.941 4.550 0.009 0.000 0.303 98 Y C 1.592 177.464 175.900 -0.046 0.000 1.176 98 Y CA -0.082 58.004 58.100 -0.024 0.000 1.273 98 Y CB -0.037 38.413 38.460 -0.016 0.000 1.110 98 Y HN 0.327 nan 8.280 nan 0.000 0.518 99 G N -0.753 108.078 108.800 0.053 0.000 3.714 99 G HA2 0.094 4.059 3.960 0.009 0.000 0.146 99 G HA3 0.094 4.059 3.960 0.009 0.000 0.146 99 G C -0.264 174.579 174.900 -0.094 0.000 2.286 99 G CA -0.290 44.794 45.100 -0.026 0.000 1.218 99 G HN 0.362 nan 8.290 nan 0.000 0.362 100 A N 1.058 123.822 122.820 -0.094 0.000 2.304 100 A HA 0.637 4.962 4.320 0.009 0.000 0.323 100 A C 0.501 178.040 177.584 -0.075 0.000 1.195 100 A CA 0.679 52.574 52.037 -0.237 0.000 0.826 100 A CB 1.032 19.571 19.000 -0.768 0.000 1.184 100 A HN 0.634 nan 8.150 nan 0.000 0.496 101 D N -0.166 120.152 120.400 -0.137 0.000 2.389 101 D HA 0.147 4.792 4.640 0.009 0.000 0.206 101 D C -0.677 175.333 176.300 -0.482 0.000 1.055 101 D CA 0.589 54.451 54.000 -0.230 0.000 0.856 101 D CB -0.038 40.617 40.800 -0.242 0.000 0.957 101 D HN 0.392 nan 8.370 nan 0.000 0.509 102 Y N -0.743 119.493 120.300 -0.106 0.000 2.401 102 Y HA 0.436 4.992 4.550 0.009 0.000 0.330 102 Y C -1.251 174.551 175.900 -0.164 0.000 1.071 102 Y CA -1.276 56.792 58.100 -0.054 0.000 1.049 102 Y CB 1.306 39.668 38.460 -0.164 0.000 1.239 102 Y HN -0.232 nan 8.280 nan 0.000 0.437 103 W N 1.328 122.612 121.300 -0.027 0.000 2.706 103 W HA 0.745 5.409 4.660 0.007 0.000 0.346 103 W C 0.402 176.856 176.519 -0.108 0.000 1.071 103 W CA -1.255 56.034 57.345 -0.093 0.000 1.206 103 W CB 1.479 30.831 29.460 -0.179 0.000 1.413 103 W HN 0.690 nan 8.180 nan 0.000 0.542 104 G N 0.190 109.068 108.800 0.130 0.000 2.580 104 G HA2 0.128 4.094 3.960 0.009 0.000 0.278 104 G HA3 0.128 4.094 3.960 0.009 0.000 0.278 104 G C 0.132 175.091 174.900 0.098 0.000 1.212 104 G CA -0.476 44.611 45.100 -0.020 0.000 0.939 104 G HN 0.660 nan 8.290 nan 0.000 0.513 105 H N 0.088 119.307 119.070 0.247 0.000 2.553 105 H HA 0.192 4.752 4.556 0.007 0.000 0.269 105 H C 1.727 177.239 175.328 0.306 0.000 1.011 105 H CA 0.374 56.580 56.048 0.263 0.000 1.150 105 H CB -0.559 29.290 29.762 0.145 0.000 1.339 105 H HN 0.939 nan 8.280 nan 0.000 0.604 106 G N 0.986 110.008 108.800 0.370 0.000 2.778 106 G HA2 -0.219 3.746 3.960 0.009 0.000 0.686 106 G HA3 -0.219 3.746 3.960 0.009 0.000 0.686 106 G C -0.117 174.797 174.900 0.023 0.000 1.309 106 G CA 0.115 45.218 45.100 0.004 0.000 0.904 106 G HN 0.460 nan 8.290 nan 0.000 0.593 107 T N 0.927 115.502 114.554 0.036 0.000 2.792 107 T HA 0.690 5.045 4.350 0.009 0.000 0.280 107 T C 0.496 175.237 174.700 0.068 0.000 0.990 107 T CA 0.353 62.495 62.100 0.070 0.000 0.960 107 T CB 1.087 70.026 68.868 0.119 0.000 0.939 107 T HN 0.928 nan 8.240 nan 0.000 0.439 108 T N 5.904 120.471 114.554 0.022 0.000 2.749 108 T HA 0.476 4.832 4.350 0.009 0.000 0.295 108 T C -0.485 174.247 174.700 0.053 0.000 0.936 108 T CA -0.426 61.688 62.100 0.022 0.000 1.060 108 T CB 0.479 69.321 68.868 -0.043 0.000 0.904 108 T HN 0.549 nan 8.240 nan 0.000 0.500 109 L N 4.381 125.690 121.223 0.142 0.000 2.325 109 L HA 0.587 4.933 4.340 0.009 0.000 0.281 109 L C -0.415 176.516 176.870 0.100 0.000 1.004 109 L CA -0.057 54.851 54.840 0.114 0.000 0.823 109 L CB 1.602 43.742 42.059 0.135 0.000 1.236 109 L HN 0.544 nan 8.230 nan 0.000 0.415 110 T N 4.742 119.317 114.554 0.036 0.000 2.791 110 T HA 0.469 4.825 4.350 0.009 0.000 0.288 110 T C -0.561 174.185 174.700 0.078 0.000 0.999 110 T CA -0.393 61.729 62.100 0.036 0.000 0.952 110 T CB 1.273 70.086 68.868 -0.091 0.000 0.938 110 T HN 0.324 nan 8.240 nan 0.000 0.444 111 V N 3.681 123.662 119.914 0.111 0.000 2.353 111 V HA 0.687 4.812 4.120 0.009 0.000 0.264 111 V C 0.257 176.441 176.094 0.150 0.000 1.049 111 V CA -0.185 62.180 62.300 0.107 0.000 0.896 111 V CB 0.639 32.515 31.823 0.089 0.000 1.025 111 V HN 0.948 nan 8.190 nan 0.000 0.475 112 S N 3.023 118.825 115.700 0.170 0.000 2.543 112 S HA 0.324 4.800 4.470 0.009 0.000 0.274 112 S C 0.635 175.327 174.600 0.153 0.000 1.149 112 S CA 0.035 58.355 58.200 0.200 0.000 0.866 112 S CB 2.068 65.506 63.200 0.396 0.000 1.111 112 S HN 0.698 nan 8.310 nan 0.000 0.457 113 S N 1.825 117.579 115.700 0.091 0.000 2.603 113 S HA 0.399 4.875 4.470 0.009 0.000 0.220 113 S C 0.909 175.536 174.600 0.046 0.000 0.967 113 S CA 0.193 58.428 58.200 0.057 0.000 0.920 113 S CB -0.295 62.921 63.200 0.026 0.000 0.773 113 S HN 1.080 nan 8.310 nan 0.000 0.529 114 A N 1.859 124.706 122.820 0.045 0.000 2.351 114 A HA 0.458 4.784 4.320 0.009 0.000 0.257 114 A C 0.263 177.916 177.584 0.114 0.000 1.087 114 A CA -0.425 51.592 52.037 -0.033 0.000 0.798 114 A CB 0.298 19.067 19.000 -0.384 0.000 1.033 114 A HN 0.366 nan 8.150 nan 0.000 0.488 115 K N 0.625 121.075 120.400 0.083 0.000 2.144 115 K HA 0.344 4.670 4.320 0.009 0.000 0.270 115 K C -0.279 176.469 176.600 0.246 0.000 1.005 115 K CA -0.165 56.207 56.287 0.141 0.000 0.932 115 K CB 0.951 33.500 32.500 0.081 0.000 1.021 115 K HN 0.686 nan 8.250 nan 0.000 0.462 116 T N 2.520 117.217 114.554 0.239 0.000 2.829 116 T HA 0.037 4.393 4.350 0.009 0.000 0.293 116 T C -0.256 174.593 174.700 0.248 0.000 0.970 116 T CA 0.301 62.567 62.100 0.277 0.000 1.168 116 T CB 0.103 69.086 68.868 0.192 0.000 0.911 116 T HN 0.426 nan 8.240 nan 0.000 0.535 117 T N 7.231 121.970 114.554 0.308 0.000 2.847 117 T HA 0.427 4.783 4.350 0.009 0.000 0.291 117 T C -2.366 172.417 174.700 0.138 0.000 0.998 117 T CA -1.295 60.926 62.100 0.202 0.000 0.967 117 T CB 1.752 70.727 68.868 0.179 0.000 0.954 117 T HN 0.341 nan 8.240 nan 0.000 0.441 118 P HA 0.359 nan 4.420 nan 0.000 0.274 118 P C -2.811 174.413 177.300 -0.126 0.000 1.256 118 P CA -1.606 61.419 63.100 -0.125 0.000 0.795 118 P CB 0.109 31.800 31.700 -0.015 0.000 1.038 119 P HA 0.208 nan 4.420 nan 0.000 0.287 119 P C -0.676 176.527 177.300 -0.162 0.000 1.279 119 P CA -0.545 62.499 63.100 -0.094 0.000 0.867 119 P CB 1.018 32.625 31.700 -0.155 0.000 1.127 120 S N 0.275 115.852 115.700 -0.204 0.000 2.513 120 S HA 0.293 4.769 4.470 0.009 0.000 0.276 120 S C 0.098 174.334 174.600 -0.607 0.000 1.254 120 S CA -0.496 57.428 58.200 -0.460 0.000 1.053 120 S CB 0.276 63.085 63.200 -0.651 0.000 0.958 120 S HN 0.183 nan 8.310 nan 0.000 0.491 121 V N 5.222 124.828 119.914 -0.513 0.000 2.333 121 V HA 0.319 4.444 4.120 0.009 0.000 0.274 121 V C -1.123 174.770 176.094 -0.334 0.000 1.028 121 V CA -0.628 61.462 62.300 -0.351 0.000 0.851 121 V CB -0.187 31.505 31.823 -0.218 0.000 1.000 121 V HN 0.718 nan 8.190 nan 0.000 0.456 122 Y N 6.727 127.034 120.300 0.012 0.000 2.330 122 Y HA 0.510 5.067 4.550 0.013 0.000 0.336 122 Y C -1.939 173.985 175.900 0.041 0.000 1.036 122 Y CA -3.237 54.880 58.100 0.027 0.000 1.125 122 Y CB 1.453 39.932 38.460 0.033 0.000 1.194 122 Y HN 0.416 nan 8.280 nan 0.000 0.469 123 P HA 0.171 nan 4.420 nan 0.000 0.278 123 P C -1.066 176.330 177.300 0.161 0.000 1.238 123 P CA -0.295 62.911 63.100 0.176 0.000 0.794 123 P CB 1.542 33.345 31.700 0.172 0.000 0.955 124 L N 2.577 123.886 121.223 0.144 0.000 2.318 124 L HA 0.618 4.964 4.340 0.009 0.000 0.277 124 L C 0.147 177.026 176.870 0.015 0.000 1.008 124 L CA -0.436 54.455 54.840 0.085 0.000 0.846 124 L CB 0.612 42.722 42.059 0.085 0.000 1.220 124 L HN 0.474 nan 8.230 nan 0.000 0.423 125 A N 4.642 127.479 122.820 0.029 0.000 2.435 125 A HA 0.968 5.293 4.320 0.009 0.000 0.304 125 A C -2.655 174.954 177.584 0.041 0.000 1.064 125 A CA -1.475 50.558 52.037 -0.007 0.000 0.727 125 A CB 1.011 20.131 19.000 0.200 0.000 1.284 125 A HN 0.476 nan 8.150 nan 0.000 0.415 126 P HA 0.209 nan 4.420 nan 0.000 0.267 126 P C 1.024 178.381 177.300 0.094 0.000 1.201 126 P CA 0.592 63.727 63.100 0.059 0.000 0.775 126 P CB 0.655 32.399 31.700 0.073 0.000 0.854 127 G N 0.113 108.950 108.800 0.062 0.000 2.781 127 G HA2 -0.038 3.928 3.960 0.009 0.000 0.157 127 G HA3 -0.038 3.928 3.960 0.009 0.000 0.157 127 G C 0.868 175.807 174.900 0.064 0.000 1.823 127 G CA 0.760 45.894 45.100 0.056 0.000 0.932 127 G HN 0.521 nan 8.290 nan 0.000 0.398 128 C N -1.248 118.080 119.300 0.047 0.000 3.153 128 C HA 0.529 4.994 4.460 0.009 0.000 0.194 128 C C 1.909 176.922 174.990 0.039 0.000 2.416 128 C CA 0.448 59.491 59.018 0.043 0.000 1.229 128 C CB -0.128 27.630 27.740 0.030 0.000 1.261 128 C HN 0.641 nan 8.230 nan 0.000 0.750 129 G N 3.033 111.850 108.800 0.029 0.000 2.741 129 G HA2 0.464 4.429 3.960 0.009 0.000 0.301 129 G HA3 0.464 4.429 3.960 0.009 0.000 0.301 129 G C -0.691 174.224 174.900 0.025 0.000 0.834 129 G CA 0.289 45.404 45.100 0.025 0.000 1.683 129 G HN 0.760 nan 8.290 nan 0.000 0.506 134 T N -0.091 114.487 114.554 0.040 0.000 2.769 134 T HA 0.378 4.733 4.350 0.009 0.000 0.353 134 T C 1.667 176.382 174.700 0.026 0.000 1.081 134 T CA 0.440 62.558 62.100 0.029 0.000 1.118 134 T CB -0.027 68.857 68.868 0.026 0.000 1.042 134 T HN 0.903 nan 8.240 nan 0.000 0.541 135 G N 0.432 109.243 108.800 0.017 0.000 2.519 135 G HA2 0.082 4.048 3.960 0.009 0.000 0.161 135 G HA3 0.082 4.048 3.960 0.009 0.000 0.161 135 G C 1.411 176.321 174.900 0.017 0.000 1.671 135 G CA 0.172 45.281 45.100 0.015 0.000 1.028 135 G HN 0.770 nan 8.290 nan 0.000 0.486 136 S N -0.580 115.127 115.700 0.012 0.000 2.522 136 S HA 0.189 4.665 4.470 0.009 0.000 0.227 136 S C 0.853 175.460 174.600 0.010 0.000 0.986 136 S CA 0.808 59.015 58.200 0.012 0.000 0.929 136 S CB -0.203 63.001 63.200 0.007 0.000 0.769 136 S HN 0.863 nan 8.310 nan 0.000 0.529 137 S N -0.152 115.551 115.700 0.005 0.000 2.540 137 S HA 0.683 5.159 4.470 0.009 0.000 0.275 137 S C -1.033 173.558 174.600 -0.014 0.000 1.123 137 S CA -0.735 57.461 58.200 -0.006 0.000 0.907 137 S CB 1.927 65.115 63.200 -0.020 0.000 1.081 137 S HN -0.036 nan 8.310 nan 0.000 0.476 138 V N 2.394 122.290 119.914 -0.030 0.000 2.513 138 V HA 0.717 4.843 4.120 0.009 0.000 0.299 138 V C -0.586 175.418 176.094 -0.150 0.000 1.035 138 V CA -0.069 62.193 62.300 -0.063 0.000 0.889 138 V CB 1.936 33.746 31.823 -0.023 0.000 0.988 138 V HN 1.120 nan 8.190 nan 0.000 0.440 139 T N 8.321 122.782 114.554 -0.154 0.000 2.771 139 T HA 0.637 4.992 4.350 0.009 0.000 0.281 139 T C -0.259 174.286 174.700 -0.259 0.000 0.982 139 T CA -0.122 61.867 62.100 -0.186 0.000 0.978 139 T CB 0.871 69.683 68.868 -0.092 0.000 0.930 139 T HN 0.523 nan 8.240 nan 0.000 0.447 140 L N 1.613 122.625 121.223 -0.353 0.000 2.211 140 L HA 1.007 5.352 4.340 0.009 0.000 0.259 140 L C 0.725 177.474 176.870 -0.203 0.000 1.031 140 L CA -1.049 53.577 54.840 -0.356 0.000 0.877 140 L CB 1.810 43.534 42.059 -0.559 0.000 1.457 140 L HN 0.828 nan 8.230 nan 0.000 0.466 141 G N -1.272 107.547 108.800 0.031 0.000 2.340 141 G HA2 0.470 4.435 3.960 0.009 0.000 0.299 141 G HA3 0.470 4.435 3.960 0.009 0.000 0.299 141 G C -2.342 172.859 174.900 0.501 0.000 1.291 141 G CA -0.391 44.926 45.100 0.362 0.000 0.841 141 G HN 0.591 nan 8.290 nan 0.000 0.500 142 c N -0.558 118.307 118.600 0.442 0.000 2.609 142 c HA 0.708 5.284 4.570 0.009 0.000 0.313 142 c C -0.624 173.558 174.090 0.154 0.000 1.175 142 c CA -0.567 55.873 56.329 0.186 0.000 1.434 142 c CB 0.846 43.313 42.510 -0.072 0.000 2.005 142 c HN 0.843 nan 8.230 nan 0.000 0.471 143 L N 4.314 125.620 121.223 0.138 0.000 2.280 143 L HA 0.679 5.025 4.340 0.009 0.000 0.287 143 L C -0.587 176.337 176.870 0.090 0.000 1.023 143 L CA 0.138 55.066 54.840 0.147 0.000 0.819 143 L CB 1.147 43.329 42.059 0.205 0.000 1.212 143 L HN 0.524 nan 8.230 nan 0.000 0.420 144 V N 5.804 125.768 119.914 0.083 0.000 2.320 144 V HA 0.384 4.509 4.120 0.009 0.000 0.265 144 V C 0.182 176.386 176.094 0.183 0.000 1.048 144 V CA -0.532 61.791 62.300 0.040 0.000 0.865 144 V CB 0.443 32.262 31.823 -0.007 0.000 1.043 144 V HN 0.749 nan 8.190 nan 0.000 0.474 145 K N 3.385 123.856 120.400 0.118 0.000 2.203 145 K HA 0.645 4.971 4.320 0.009 0.000 0.251 145 K C 0.637 177.336 176.600 0.164 0.000 0.944 145 K CA 0.022 56.416 56.287 0.179 0.000 0.829 145 K CB 1.678 34.312 32.500 0.224 0.000 1.125 145 K HN 0.873 nan 8.250 nan 0.000 0.430 146 G N 3.591 112.464 108.800 0.122 0.000 2.367 146 G HA2 -0.265 3.700 3.960 0.009 0.000 0.295 146 G HA3 -0.265 3.700 3.960 0.009 0.000 0.295 146 G C -0.902 174.071 174.900 0.120 0.000 1.019 146 G CA 0.998 46.140 45.100 0.070 0.000 1.224 146 G HN 0.650 nan 8.290 nan 0.000 0.510 147 Y N -1.472 118.880 120.300 0.088 0.000 2.634 147 Y HA 0.898 5.454 4.550 0.009 0.000 0.340 147 Y C -0.666 175.434 175.900 0.333 0.000 1.058 147 Y CA -3.164 54.976 58.100 0.067 0.000 1.081 147 Y CB 1.559 39.909 38.460 -0.184 0.000 1.295 147 Y HN 0.611 nan 8.280 nan 0.000 0.487 148 F N 2.588 122.746 119.950 0.346 0.000 2.690 148 F HA 0.562 5.095 4.527 0.010 0.000 0.311 148 F C -2.942 173.123 175.800 0.443 0.000 1.111 148 F CA -1.919 56.311 58.000 0.383 0.000 1.003 148 F CB 2.074 41.187 39.000 0.188 0.000 1.283 148 F HN 0.472 nan 8.300 nan 0.000 0.442 149 P HA 0.157 nan 4.420 nan 0.000 0.297 149 P C -0.716 176.535 177.300 -0.082 0.000 1.303 149 P CA -0.049 62.488 63.100 -0.938 0.000 0.753 149 P CB 1.011 32.261 31.700 -0.750 0.000 1.281 150 E N -0.754 119.297 120.200 -0.248 0.000 2.622 150 E HA 0.277 4.632 4.350 0.009 0.000 0.255 150 E C -0.671 175.885 176.600 -0.073 0.000 1.313 150 E CA -0.373 55.887 56.400 -0.233 0.000 1.011 150 E CB 0.313 29.432 29.700 -0.967 0.000 1.173 150 E HN 0.555 nan 8.360 nan 0.000 0.601 151 S N -0.487 115.186 115.700 -0.046 0.000 3.027 151 S HA -0.106 4.370 4.470 0.009 0.000 0.809 151 S C -0.967 173.610 174.600 -0.037 0.000 0.729 151 S CA 0.134 58.305 58.200 -0.049 0.000 1.515 151 S CB -1.558 61.596 63.200 -0.077 0.000 1.062 151 S HN 0.655 nan 8.310 nan 0.000 0.682 152 V N 2.265 122.137 119.914 -0.069 0.000 3.078 152 V HA 1.000 5.126 4.120 0.009 0.000 0.311 152 V C 0.110 176.147 176.094 -0.094 0.000 1.138 152 V CA -0.318 61.907 62.300 -0.124 0.000 1.007 152 V CB 2.101 33.720 31.823 -0.340 0.000 1.045 152 V HN 0.882 nan 8.190 nan 0.000 0.432 153 T N 2.464 116.960 114.554 -0.096 0.000 2.812 153 T HA 0.728 5.084 4.350 0.009 0.000 0.282 153 T C -0.315 174.320 174.700 -0.108 0.000 0.990 153 T CA -0.263 61.790 62.100 -0.079 0.000 0.960 153 T CB 1.493 70.322 68.868 -0.065 0.000 0.948 153 T HN 0.746 nan 8.240 nan 0.000 0.438 163 S N 0.664 116.445 115.700 0.134 0.000 2.638 163 S HA 0.764 5.240 4.470 0.009 0.000 0.302 163 S C 0.921 175.568 174.600 0.078 0.000 1.096 163 S CA -0.215 58.050 58.200 0.108 0.000 0.953 163 S CB 1.693 64.928 63.200 0.057 0.000 1.107 163 S HN 0.527 nan 8.310 nan 0.000 0.503 164 G N 0.463 109.310 108.800 0.079 0.000 2.719 164 G HA2 0.211 4.176 3.960 0.009 0.000 0.211 164 G HA3 0.211 4.176 3.960 0.009 0.000 0.211 164 G C 0.461 175.388 174.900 0.045 0.000 1.140 164 G CA 0.303 45.440 45.100 0.061 0.000 0.790 164 G HN 1.041 nan 8.290 nan 0.000 0.529 165 S N 0.247 115.972 115.700 0.042 0.000 2.537 165 S HA 0.423 4.899 4.470 0.009 0.000 0.275 165 S C 1.153 175.758 174.600 0.009 0.000 1.272 165 S CA -0.693 57.522 58.200 0.025 0.000 1.050 165 S CB 1.808 65.021 63.200 0.023 0.000 0.961 165 S HN 0.063 nan 8.310 nan 0.000 0.496 166 L N 1.553 122.779 121.223 0.005 0.000 2.275 166 L HA 0.009 4.355 4.340 0.009 0.000 0.215 166 L C 0.926 177.786 176.870 -0.016 0.000 1.119 166 L CA 0.567 55.406 54.840 -0.002 0.000 0.790 166 L CB -0.433 41.626 42.059 -0.001 0.000 0.919 166 L HN 0.595 nan 8.230 nan 0.000 0.443 167 S N -0.104 115.583 115.700 -0.022 0.000 2.438 167 S HA 0.437 4.913 4.470 0.009 0.000 0.293 167 S C -0.112 174.448 174.600 -0.066 0.000 1.141 167 S CA -0.389 57.786 58.200 -0.041 0.000 1.080 167 S CB 1.192 64.371 63.200 -0.035 0.000 0.978 167 S HN 0.146 nan 8.310 nan 0.000 0.479 168 S N 2.055 117.697 115.700 -0.095 0.000 2.382 168 S HA 0.266 4.741 4.470 0.009 0.000 0.228 168 S C -0.154 174.331 174.600 -0.193 0.000 0.996 168 S CA -1.023 57.084 58.200 -0.155 0.000 1.094 168 S CB 0.870 63.989 63.200 -0.134 0.000 1.209 168 S HN 0.700 nan 8.310 nan 0.000 0.420 172 H N 2.084 121.086 119.070 -0.113 0.000 2.658 172 H HA 0.710 5.272 4.556 0.009 0.000 0.337 172 H C -0.611 174.527 175.328 -0.316 0.000 1.009 172 H CA -0.220 55.659 56.048 -0.283 0.000 1.231 172 H CB 2.213 31.739 29.762 -0.393 0.000 1.508 172 H HN 0.890 nan 8.280 nan 0.000 0.517 173 T N 4.749 119.175 114.554 -0.214 0.000 2.758 173 T HA 0.345 4.700 4.350 0.009 0.000 0.285 173 T C -0.055 174.492 174.700 -0.255 0.000 0.981 173 T CA -0.528 61.525 62.100 -0.077 0.000 0.965 173 T CB 0.064 68.948 68.868 0.026 0.000 0.927 173 T HN 0.182 nan 8.240 nan 0.000 0.448 174 F N 5.079 125.099 119.950 0.117 0.000 2.410 174 F HA 0.378 4.910 4.527 0.008 0.000 0.349 174 F C -1.587 174.266 175.800 0.089 0.000 1.117 174 F CA -2.824 55.230 58.000 0.091 0.000 1.104 174 F CB 0.433 39.485 39.000 0.086 0.000 1.122 174 F HN 0.322 nan 8.300 nan 0.000 0.483 175 P HA 0.023 nan 4.420 nan 0.000 0.267 175 P C -0.502 176.911 177.300 0.189 0.000 1.195 175 P CA -0.137 63.056 63.100 0.154 0.000 0.773 175 P CB 0.637 32.404 31.700 0.111 0.000 0.837 176 A N 2.558 125.484 122.820 0.177 0.000 2.332 176 A HA 0.526 4.851 4.320 0.009 0.000 0.258 176 A C -0.309 177.416 177.584 0.235 0.000 1.087 176 A CA -0.136 52.036 52.037 0.226 0.000 0.802 176 A CB -0.217 18.923 19.000 0.234 0.000 1.042 176 A HN 0.462 nan 8.150 nan 0.000 0.489 177 L N 0.548 121.915 121.223 0.240 0.000 2.431 177 L HA 0.442 4.787 4.340 0.009 0.000 0.266 177 L C -0.268 176.660 176.870 0.098 0.000 0.978 177 L CA -0.043 54.901 54.840 0.173 0.000 0.822 177 L CB 1.581 43.700 42.059 0.100 0.000 1.310 177 L HN 0.644 nan 8.230 nan 0.000 0.409 178 L N 2.429 123.643 121.223 -0.015 0.000 2.395 178 L HA 0.537 4.883 4.340 0.009 0.000 0.269 178 L C -0.173 176.612 176.870 -0.143 0.000 1.133 178 L CA -0.069 54.622 54.840 -0.249 0.000 0.812 178 L CB 1.291 43.157 42.059 -0.322 0.000 1.125 178 L HN 0.749 nan 8.230 nan 0.000 0.452 179 Q N 2.607 122.304 119.800 -0.171 0.000 2.476 179 Q HA 0.250 4.595 4.340 0.009 0.000 0.236 179 Q C -1.147 174.783 176.000 -0.116 0.000 0.844 179 Q CA -0.219 55.520 55.803 -0.106 0.000 0.972 179 Q CB 1.415 30.117 28.738 -0.060 0.000 1.498 179 Q HN 0.847 nan 8.270 nan 0.000 0.454 184 L N 1.110 122.180 121.223 -0.255 0.000 2.346 184 L HA 0.614 4.959 4.340 0.009 0.000 0.274 184 L C -0.669 176.012 176.870 -0.315 0.000 1.007 184 L CA -1.395 53.319 54.840 -0.209 0.000 0.818 184 L CB 1.668 43.665 42.059 -0.104 0.000 1.284 184 L HN -0.008 nan 8.230 nan 0.000 0.424 185 Y N 0.670 120.770 120.300 -0.334 0.000 2.304 185 Y HA 0.361 4.916 4.550 0.008 0.000 0.328 185 Y C 0.488 176.051 175.900 -0.561 0.000 1.123 185 Y CA -0.079 57.703 58.100 -0.529 0.000 1.218 185 Y CB 1.690 39.602 38.460 -0.913 0.000 1.207 185 Y HN 0.415 nan 8.280 nan 0.000 0.495 186 T N 5.576 120.127 114.554 -0.005 0.000 2.876 186 T HA 0.649 5.005 4.350 0.009 0.000 0.289 186 T C -0.836 174.003 174.700 0.231 0.000 1.014 186 T CA -0.791 61.386 62.100 0.128 0.000 0.986 186 T CB 1.389 70.312 68.868 0.092 0.000 1.021 186 T HN 0.572 nan 8.240 nan 0.000 0.458 187 M N 2.251 122.027 119.600 0.293 0.000 2.773 187 M HA 0.661 5.147 4.480 0.009 0.000 0.270 187 M C -1.757 174.674 176.300 0.218 0.000 1.238 187 M CA -0.534 54.926 55.300 0.267 0.000 0.832 187 M CB 1.896 34.690 32.600 0.324 0.000 1.672 187 M HN 0.797 nan 8.290 nan 0.000 0.480 188 S N 0.950 116.796 115.700 0.244 0.000 2.638 188 S HA 0.852 5.328 4.470 0.009 0.000 0.274 188 S C -1.250 173.613 174.600 0.438 0.000 1.157 188 S CA -0.638 57.711 58.200 0.248 0.000 0.826 188 S CB 1.903 65.175 63.200 0.120 0.000 1.139 188 S HN 0.913 nan 8.310 nan 0.000 0.474 189 S N 0.380 116.356 115.700 0.461 0.000 2.540 189 S HA 0.798 5.273 4.470 0.009 0.000 0.275 189 S C -0.973 174.011 174.600 0.642 0.000 1.123 189 S CA -0.209 58.355 58.200 0.607 0.000 0.907 189 S CB 1.415 64.964 63.200 0.581 0.000 1.081 189 S HN 1.597 nan 8.310 nan 0.000 0.476 190 S N 2.254 118.270 115.700 0.526 0.000 2.566 190 S HA 0.874 5.350 4.470 0.009 0.000 0.298 190 S C -0.992 173.474 174.600 -0.223 0.000 1.083 190 S CA -0.717 57.611 58.200 0.214 0.000 0.978 190 S CB 1.590 64.990 63.200 0.333 0.000 1.073 190 S HN 1.204 nan 8.310 nan 0.000 0.491 191 V N 1.606 121.186 119.914 -0.558 0.000 2.733 191 V HA 0.704 4.830 4.120 0.009 0.000 0.306 191 V C -1.046 174.754 176.094 -0.490 0.000 1.084 191 V CA -0.051 61.787 62.300 -0.771 0.000 0.905 191 V CB 2.095 32.993 31.823 -1.540 0.000 1.010 191 V HN 1.141 nan 8.190 nan 0.000 0.424 192 T N 6.113 120.458 114.554 -0.349 0.000 2.823 192 T HA 0.769 5.124 4.350 0.009 0.000 0.279 192 T C -0.498 174.080 174.700 -0.203 0.000 0.998 192 T CA -0.120 61.841 62.100 -0.232 0.000 0.994 192 T CB 1.466 70.252 68.868 -0.137 0.000 0.960 192 T HN 1.281 nan 8.240 nan 0.000 0.448 193 V N 1.175 120.993 119.914 -0.160 0.000 3.182 193 V HA 0.806 4.932 4.120 0.009 0.000 0.308 193 V C -3.193 172.877 176.094 -0.041 0.000 1.240 193 V CA -3.282 58.960 62.300 -0.098 0.000 1.063 193 V CB 1.731 33.502 31.823 -0.087 0.000 1.076 193 V HN 0.501 nan 8.190 nan 0.000 0.446 194 P HA 0.279 nan 4.420 nan 0.000 0.267 194 P C 0.756 178.086 177.300 0.050 0.000 1.205 194 P CA 0.407 63.516 63.100 0.015 0.000 0.765 194 P CB 1.003 32.715 31.700 0.019 0.000 0.828 195 S N 1.138 116.867 115.700 0.049 0.000 2.387 195 S HA -0.140 4.335 4.470 0.009 0.000 0.230 195 S C 1.135 175.795 174.600 0.100 0.000 1.035 195 S CA 1.419 59.668 58.200 0.083 0.000 1.014 195 S CB -0.684 62.552 63.200 0.059 0.000 0.836 195 S HN 0.735 nan 8.310 nan 0.000 0.466 199 W N 3.626 124.926 121.300 -0.000 0.000 2.666 199 W HA 0.760 5.425 4.660 0.009 0.000 0.334 199 W C -2.642 173.882 176.519 0.008 0.000 1.051 199 W CA -1.620 55.729 57.345 0.005 0.000 1.224 199 W CB 1.953 31.415 29.460 0.002 0.000 1.405 199 W HN -0.017 nan 8.180 nan 0.000 0.513 203 Q N 1.471 121.273 119.800 0.004 0.000 2.256 203 Q HA 0.691 5.037 4.340 0.009 0.000 0.232 203 Q C -1.003 175.076 176.000 0.132 0.000 0.965 203 Q CA -0.320 55.533 55.803 0.085 0.000 0.908 203 Q CB 0.656 29.477 28.738 0.138 0.000 1.209 203 Q HN 0.097 nan 8.270 nan 0.000 0.489 204 T N 1.687 116.319 114.554 0.130 0.000 2.753 204 T HA 0.407 4.763 4.350 0.009 0.000 0.297 204 T C -0.962 173.857 174.700 0.197 0.000 0.981 204 T CA -0.546 61.646 62.100 0.153 0.000 0.956 204 T CB 0.678 69.606 68.868 0.099 0.000 0.936 204 T HN 0.400 nan 8.240 nan 0.000 0.463 205 V N 4.923 125.004 119.914 0.278 0.000 2.378 205 V HA 0.669 4.795 4.120 0.009 0.000 0.288 205 V C 0.502 176.798 176.094 0.338 0.000 1.016 205 V CA -0.626 61.851 62.300 0.295 0.000 0.840 205 V CB 1.551 33.530 31.823 0.261 0.000 0.994 205 V HN 1.069 nan 8.190 nan 0.000 0.431 209 S N 2.148 117.650 115.700 -0.330 0.000 2.438 209 S HA 0.702 5.178 4.470 0.009 0.000 0.293 209 S C -0.381 174.084 174.600 -0.226 0.000 1.141 209 S CA -0.583 57.492 58.200 -0.207 0.000 1.080 209 S CB 1.268 64.394 63.200 -0.124 0.000 0.978 209 S HN 1.222 nan 8.310 nan 0.000 0.479 210 V N 2.900 122.692 119.914 -0.203 0.000 2.333 210 V HA 0.641 4.767 4.120 0.009 0.000 0.274 210 V C 0.448 176.460 176.094 -0.137 0.000 1.028 210 V CA -0.645 61.538 62.300 -0.194 0.000 0.851 210 V CB 0.558 32.250 31.823 -0.219 0.000 1.000 210 V HN 1.082 nan 8.190 nan 0.000 0.456 211 A N 3.862 126.613 122.820 -0.114 0.000 2.274 211 A HA 0.550 4.875 4.320 0.009 0.000 0.309 211 A C -0.157 177.406 177.584 -0.037 0.000 1.226 211 A CA -0.382 51.614 52.037 -0.068 0.000 0.853 211 A CB 0.175 19.136 19.000 -0.064 0.000 1.146 211 A HN 0.956 nan 8.150 nan 0.000 0.518 212 H N 4.688 123.676 119.070 -0.137 0.000 2.645 212 H HA 0.259 4.822 4.556 0.012 0.000 0.257 212 H C -2.217 173.062 175.328 -0.081 0.000 1.269 212 H CA -1.875 54.087 56.048 -0.144 0.000 1.409 212 H CB 1.307 30.978 29.762 -0.152 0.000 1.434 212 H HN 0.402 nan 8.280 nan 0.000 0.505 213 P HA -0.219 nan 4.420 nan 0.000 0.216 213 P C 1.496 178.656 177.300 -0.234 0.000 1.157 213 P CA 2.200 65.200 63.100 -0.167 0.000 0.880 213 P CB 0.181 31.807 31.700 -0.123 0.000 0.791 214 A N -0.222 122.344 122.820 -0.424 0.000 1.997 214 A HA -0.236 4.090 4.320 0.009 0.000 0.221 214 A C 2.160 179.618 177.584 -0.211 0.000 1.172 214 A CA 2.570 54.395 52.037 -0.353 0.000 0.645 214 A CB -1.502 17.219 19.000 -0.466 0.000 0.813 214 A HN 0.392 nan 8.150 nan 0.000 0.454 215 S N -2.531 113.055 115.700 -0.190 0.000 2.554 215 S HA 0.299 4.775 4.470 0.009 0.000 0.226 215 S C 0.592 175.211 174.600 0.031 0.000 0.980 215 S CA 0.816 59.047 58.200 0.052 0.000 0.939 215 S CB -0.260 63.116 63.200 0.293 0.000 0.832 215 S HN 0.884 nan 8.310 nan 0.000 0.486 216 S N 1.101 116.789 115.700 -0.019 0.000 3.521 216 S HA -0.148 4.327 4.470 0.009 0.000 0.328 216 S C 0.421 175.025 174.600 0.008 0.000 1.165 216 S CA 1.119 59.314 58.200 -0.008 0.000 0.941 216 S CB -2.686 60.514 63.200 0.000 0.000 0.951 216 S HN 1.162 nan 8.310 nan 0.000 0.539 217 T N -1.877 112.693 114.554 0.025 0.000 2.942 217 T HA 0.775 5.130 4.350 0.009 0.000 0.289 217 T C -0.403 174.298 174.700 0.002 0.000 1.044 217 T CA -0.608 61.505 62.100 0.021 0.000 1.023 217 T CB 2.439 71.329 68.868 0.037 0.000 1.123 217 T HN 0.043 nan 8.240 nan 0.000 0.512 218 T N 1.255 115.797 114.554 -0.019 0.000 3.293 218 T HA 0.467 4.823 4.350 0.009 0.000 0.320 218 T C -0.997 173.670 174.700 -0.054 0.000 0.995 218 T CA -0.580 61.494 62.100 -0.043 0.000 1.041 218 T CB 1.203 70.047 68.868 -0.040 0.000 1.058 218 T HN 0.685 nan 8.240 nan 0.000 0.453 219 V N 3.649 123.515 119.914 -0.081 0.000 2.398 219 V HA 0.437 4.562 4.120 0.009 0.000 0.286 219 V C -0.283 175.750 176.094 -0.100 0.000 1.026 219 V CA -0.853 61.396 62.300 -0.085 0.000 0.868 219 V CB 1.695 33.456 31.823 -0.104 0.000 0.982 219 V HN 0.785 nan 8.190 nan 0.000 0.443 220 D N 4.364 124.720 120.400 -0.074 0.000 2.329 220 D HA 0.327 4.972 4.640 0.009 0.000 0.232 220 D C -0.238 176.027 176.300 -0.059 0.000 1.088 220 D CA -0.447 53.509 54.000 -0.072 0.000 0.835 220 D CB 1.753 42.528 40.800 -0.040 0.000 1.078 220 D HN 0.215 nan 8.370 nan 0.000 0.495 221 K N 2.294 122.645 120.400 -0.082 0.000 2.367 221 K HA 0.178 4.503 4.320 0.009 0.000 0.263 221 K C -0.209 176.403 176.600 0.020 0.000 1.000 221 K CA -0.559 55.705 56.287 -0.037 0.000 0.891 221 K CB 1.681 34.142 32.500 -0.066 0.000 1.117 221 K HN 0.318 nan 8.250 nan 0.000 0.443 222 K N 5.422 125.861 120.400 0.065 0.000 2.258 222 K HA 0.258 4.583 4.320 0.009 0.000 0.284 222 K C 0.014 176.720 176.600 0.176 0.000 1.051 222 K CA -0.405 55.954 56.287 0.121 0.000 0.923 222 K CB 0.593 33.153 32.500 0.100 0.000 1.046 222 K HN 0.449 nan 8.250 nan 0.000 0.474 227 P HA 0.044 nan 4.420 nan 0.000 0.266 227 P C -0.150 177.248 177.300 0.164 0.000 1.215 227 P CA 0.313 63.489 63.100 0.128 0.000 0.763 227 P CB 0.461 32.066 31.700 -0.158 0.000 0.806 228 S N 0.000 115.833 115.700 0.222 0.000 2.498 228 S HA 0.000 4.476 4.470 0.009 0.000 0.327 228 S CA 0.000 58.281 58.200 0.136 0.000 1.107 228 S CB 0.000 63.277 63.200 0.128 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517