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 3l5w_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILQPSQTLSL TcSFSGFSLS TYGMGVGWIR QPSGKGLEWL DATA SEQUENCE AHIWWDDVKR YNPALKSRLT ISKDTSGSQV FLKIASVDTS DTATYYcARM DATA SEQUENCE GSDYDVWFDY WGQGTLVTVS AASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PKS 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 0.000 175.941 176.000 -0.098 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 1 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 2 V N 2.925 122.680 119.914 -0.265 0.000 2.521 2 V HA 0.555 4.676 4.120 0.002 0.000 0.286 2 V C -0.138 175.795 176.094 -0.269 0.000 1.034 2 V CA 0.803 62.897 62.300 -0.344 0.000 1.045 2 V CB 0.361 31.722 31.823 -0.769 0.000 0.974 2 V HN 0.679 nan 8.190 nan 0.000 0.480 3 T N 3.425 117.962 114.554 -0.029 0.000 2.903 3 T HA 0.853 5.204 4.350 0.002 0.000 0.299 3 T C -1.089 173.698 174.700 0.144 0.000 1.093 3 T CA -0.838 61.290 62.100 0.048 0.000 1.002 3 T CB 1.862 70.754 68.868 0.040 0.000 1.127 3 T HN 0.241 nan 8.240 nan 0.000 0.488 4 L N 0.818 122.130 121.223 0.150 0.000 2.393 4 L HA 0.815 5.157 4.340 0.002 0.000 0.260 4 L C -0.648 176.293 176.870 0.118 0.000 1.002 4 L CA -0.764 54.175 54.840 0.165 0.000 0.818 4 L CB 2.543 44.686 42.059 0.141 0.000 1.369 4 L HN 0.919 nan 8.230 nan 0.000 0.412 5 K N 1.326 121.783 120.400 0.096 0.000 2.565 5 K HA 0.538 4.859 4.320 0.002 0.000 0.251 5 K C -1.520 175.131 176.600 0.085 0.000 0.956 5 K CA -0.568 55.767 56.287 0.080 0.000 0.809 5 K CB 1.643 34.179 32.500 0.059 0.000 1.267 5 K HN 0.516 nan 8.250 nan 0.000 0.438 6 E N 1.153 121.417 120.200 0.107 0.000 2.277 6 E HA 0.334 4.685 4.350 0.002 0.000 0.274 6 E C -0.898 175.787 176.600 0.141 0.000 1.022 6 E CA -0.439 56.069 56.400 0.180 0.000 0.853 6 E CB 1.729 31.575 29.700 0.243 0.000 1.086 6 E HN 0.505 nan 8.360 nan 0.000 0.397 7 S N 0.683 116.479 115.700 0.161 0.000 2.547 7 S HA 0.891 5.362 4.470 0.002 0.000 0.281 7 S C -0.248 174.389 174.600 0.061 0.000 1.118 7 S CA -0.332 57.920 58.200 0.087 0.000 0.947 7 S CB 1.707 64.948 63.200 0.069 0.000 1.053 7 S HN 0.615 nan 8.310 nan 0.000 0.482 8 G N 1.526 110.330 108.800 0.007 0.000 2.645 8 G HA2 0.681 4.642 3.960 0.002 0.000 0.292 8 G HA3 0.681 4.642 3.960 0.002 0.000 0.292 8 G C -2.335 172.531 174.900 -0.057 0.000 1.415 8 G CA -1.014 44.058 45.100 -0.048 0.000 0.785 8 G HN 0.565 nan 8.290 nan 0.000 0.483 9 P HA 0.138 nan 4.420 nan 0.000 0.231 9 P C 1.499 178.758 177.300 -0.069 0.000 1.168 9 P CA 1.549 64.607 63.100 -0.071 0.000 0.779 9 P CB 0.511 32.163 31.700 -0.079 0.000 0.844 10 G N 0.971 109.728 108.800 -0.071 0.000 3.444 10 G HA2 -0.296 3.666 3.960 0.002 0.000 0.222 10 G HA3 -0.296 3.666 3.960 0.002 0.000 0.222 10 G C 0.046 174.900 174.900 -0.076 0.000 1.358 10 G CA 0.258 45.308 45.100 -0.082 0.000 0.880 10 G HN 0.577 nan 8.290 nan 0.000 0.555 11 I N 1.217 121.751 120.570 -0.059 0.000 2.752 11 I HA 0.670 4.842 4.170 0.002 0.000 0.295 11 I C -0.928 175.183 176.117 -0.010 0.000 1.219 11 I CA -1.262 60.020 61.300 -0.030 0.000 1.030 11 I CB 1.778 39.766 38.000 -0.020 0.000 1.259 11 I HN 0.735 nan 8.210 nan 0.000 0.423 12 L N 3.588 124.817 121.223 0.010 0.000 2.479 12 L HA 0.596 4.938 4.340 0.002 0.000 0.255 12 L C -1.341 175.549 176.870 0.035 0.000 1.026 12 L CA -0.972 53.873 54.840 0.009 0.000 0.842 12 L CB 1.911 43.957 42.059 -0.021 0.000 1.444 12 L HN 0.493 nan 8.230 nan 0.000 0.409 13 Q N 0.575 120.391 119.800 0.028 0.000 2.299 13 Q HA 0.410 4.752 4.340 0.002 0.000 0.246 13 Q C -2.381 173.632 176.000 0.022 0.000 0.935 13 Q CA -1.660 54.164 55.803 0.034 0.000 0.887 13 Q CB 1.045 29.797 28.738 0.024 0.000 1.223 13 Q HN 0.412 nan 8.270 nan 0.000 0.439 14 P HA -0.153 nan 4.420 nan 0.000 0.269 14 P C 0.308 177.611 177.300 0.005 0.000 1.211 14 P CA 0.856 63.966 63.100 0.018 0.000 0.781 14 P CB 0.398 32.111 31.700 0.022 0.000 0.877 15 S N -2.115 113.584 115.700 -0.001 0.000 3.011 15 S HA -0.301 4.170 4.470 0.002 0.000 0.278 15 S C 0.506 175.095 174.600 -0.018 0.000 1.300 15 S CA 1.505 59.699 58.200 -0.010 0.000 1.248 15 S CB -2.120 61.076 63.200 -0.008 0.000 1.517 15 S HN 0.659 nan 8.310 nan 0.000 0.685 16 Q N 1.181 120.970 119.800 -0.019 0.000 2.308 16 Q HA 0.697 5.038 4.340 0.002 0.000 0.207 16 Q C -0.337 175.635 176.000 -0.046 0.000 1.035 16 Q CA 0.510 56.295 55.803 -0.031 0.000 1.008 16 Q CB 1.033 29.755 28.738 -0.027 0.000 1.168 16 Q HN 0.440 nan 8.270 nan 0.000 0.565 17 T N 2.336 116.854 114.554 -0.060 0.000 2.809 17 T HA 0.382 4.733 4.350 0.002 0.000 0.296 17 T C -1.101 173.536 174.700 -0.104 0.000 1.015 17 T CA -0.555 61.497 62.100 -0.081 0.000 0.954 17 T CB 0.321 69.142 68.868 -0.078 0.000 0.950 17 T HN 0.526 nan 8.240 nan 0.000 0.450 18 L N 4.104 125.247 121.223 -0.134 0.000 2.360 18 L HA 0.571 4.912 4.340 0.002 0.000 0.276 18 L C 0.209 176.948 176.870 -0.219 0.000 1.121 18 L CA 0.373 55.100 54.840 -0.188 0.000 0.845 18 L CB 0.832 42.739 42.059 -0.253 0.000 1.143 18 L HN 0.536 nan 8.230 nan 0.000 0.452 19 S N 6.183 121.763 115.700 -0.199 0.000 2.498 19 S HA 0.718 5.190 4.470 0.002 0.000 0.317 19 S C -0.800 173.681 174.600 -0.199 0.000 1.090 19 S CA -0.695 57.393 58.200 -0.187 0.000 1.089 19 S CB 0.319 63.439 63.200 -0.133 0.000 0.997 19 S HN 0.645 nan 8.310 nan 0.000 0.470 20 L N 3.783 124.849 121.223 -0.263 0.000 2.346 20 L HA 0.621 4.963 4.340 0.002 0.000 0.274 20 L C -0.095 176.792 176.870 0.028 0.000 1.007 20 L CA -0.534 54.151 54.840 -0.258 0.000 0.818 20 L CB 2.550 44.169 42.059 -0.732 0.000 1.284 20 L HN 0.554 nan 8.230 nan 0.000 0.424 21 T N 0.669 115.362 114.554 0.231 0.000 2.841 21 T HA 0.298 4.650 4.350 0.002 0.000 0.283 21 T C -1.194 173.754 174.700 0.412 0.000 1.000 21 T CA -0.355 61.973 62.100 0.380 0.000 0.977 21 T CB 1.512 70.585 68.868 0.342 0.000 0.979 21 T HN 0.596 nan 8.240 nan 0.000 0.446 22 c N 3.903 122.703 118.600 0.333 0.000 2.281 22 c HA 0.745 5.317 4.570 0.002 0.000 0.323 22 c C 0.127 174.239 174.090 0.036 0.000 1.270 22 c CA -0.330 56.096 56.329 0.163 0.000 1.559 22 c CB -0.990 41.509 42.510 -0.018 0.000 2.239 22 c HN 0.924 nan 8.230 nan 0.000 0.488 23 S N 4.916 120.614 115.700 -0.005 0.000 2.549 23 S HA 0.922 5.394 4.470 0.002 0.000 0.297 23 S C -0.852 173.691 174.600 -0.096 0.000 1.115 23 S CA -0.431 57.639 58.200 -0.216 0.000 1.059 23 S CB 1.176 64.281 63.200 -0.158 0.000 1.046 23 S HN 0.791 nan 8.310 nan 0.000 0.506 24 F N -1.479 118.358 119.950 -0.188 0.000 2.654 24 F HA 0.815 5.343 4.527 0.002 0.000 0.308 24 F C -0.589 175.033 175.800 -0.296 0.000 1.108 24 F CA -0.958 56.905 58.000 -0.229 0.000 0.957 24 F CB 0.951 39.760 39.000 -0.320 0.000 1.309 24 F HN 0.426 nan 8.300 nan 0.000 0.446 25 S N -0.357 115.340 115.700 -0.006 0.000 2.638 25 S HA 0.768 5.239 4.470 0.002 0.000 0.302 25 S C 0.463 175.077 174.600 0.022 0.000 1.096 25 S CA -0.433 57.736 58.200 -0.051 0.000 0.953 25 S CB 1.343 64.522 63.200 -0.036 0.000 1.107 25 S HN 2.000 nan 8.310 nan 0.000 0.503 26 G N 0.227 109.041 108.800 0.024 0.000 2.175 26 G HA2 -0.171 3.790 3.960 0.002 0.000 0.244 26 G HA3 -0.171 3.790 3.960 0.002 0.000 0.244 26 G C -0.213 174.828 174.900 0.234 0.000 0.982 26 G CA 0.513 45.670 45.100 0.096 0.000 0.641 26 G HN 1.417 nan 8.290 nan 0.000 0.527 27 F N -1.184 118.798 119.950 0.052 0.000 2.741 27 F HA 0.839 5.367 4.527 0.002 0.000 0.311 27 F C -0.676 175.219 175.800 0.159 0.000 1.149 27 F CA -1.035 56.993 58.000 0.047 0.000 0.930 27 F CB 1.143 40.120 39.000 -0.039 0.000 1.312 27 F HN 0.527 nan 8.300 nan 0.000 0.450 28 S N 0.998 116.798 115.700 0.167 0.000 2.526 28 S HA 0.602 5.073 4.470 0.002 0.000 0.293 28 S C -0.548 174.213 174.600 0.269 0.000 1.092 28 S CA -0.568 57.724 58.200 0.154 0.000 0.980 28 S CB 1.497 64.761 63.200 0.108 0.000 1.048 28 S HN 0.810 nan 8.310 nan 0.000 0.483 29 L N 4.278 125.678 121.223 0.295 0.000 2.801 29 L HA 0.205 4.546 4.340 0.002 0.000 0.250 29 L C 1.408 178.466 176.870 0.314 0.000 1.222 29 L CA 0.500 55.524 54.840 0.307 0.000 1.054 29 L CB -0.430 41.797 42.059 0.279 0.000 1.330 29 L HN 0.797 nan 8.230 nan 0.000 0.426 30 S N -5.274 110.583 115.700 0.261 0.000 2.604 30 S HA 0.190 4.662 4.470 0.002 0.000 0.235 30 S C 0.839 175.570 174.600 0.218 0.000 1.043 30 S CA -0.424 57.931 58.200 0.258 0.000 0.997 30 S CB 0.052 63.358 63.200 0.178 0.000 0.956 30 S HN 0.238 nan 8.310 nan 0.000 0.535 31 T N 3.172 117.811 114.554 0.142 0.000 2.907 31 T HA 0.293 4.644 4.350 0.002 0.000 0.298 31 T C -0.495 174.055 174.700 -0.250 0.000 1.017 31 T CA -0.223 61.891 62.100 0.022 0.000 1.118 31 T CB 0.234 69.124 68.868 0.036 0.000 0.948 31 T HN 0.384 nan 8.240 nan 0.000 0.531 32 Y N 1.879 121.858 120.300 -0.536 0.000 2.610 32 Y HA 0.329 4.880 4.550 0.002 0.000 0.332 32 Y C 1.313 176.557 175.900 -1.094 0.000 1.201 32 Y CA 1.211 58.585 58.100 -1.209 0.000 1.465 32 Y CB -0.105 37.975 38.460 -0.634 0.000 1.283 32 Y HN 0.903 nan 8.280 nan 0.000 0.563 33 G N 4.493 111.642 108.800 -2.752 0.000 2.241 33 G HA2 -0.248 3.713 3.960 0.002 0.000 0.244 33 G HA3 -0.248 3.713 3.960 0.002 0.000 0.244 33 G C -0.013 174.633 174.900 -0.423 0.000 0.998 33 G CA 0.088 44.300 45.100 -1.480 0.000 0.621 33 G HN 0.558 nan 8.290 nan 0.000 0.519 34 M N 1.287 120.726 119.600 -0.269 0.000 2.233 34 M HA 0.585 5.067 4.480 0.002 0.000 0.350 34 M C 0.817 177.281 176.300 0.273 0.000 1.176 34 M CA 0.424 55.736 55.300 0.019 0.000 1.150 34 M CB 0.392 33.060 32.600 0.112 0.000 1.530 34 M HN 0.912 nan 8.290 nan 0.000 0.459 35 G N 1.257 110.002 108.800 -0.092 0.000 2.601 35 G HA2 0.635 4.596 3.960 0.002 0.000 0.291 35 G HA3 0.635 4.596 3.960 0.002 0.000 0.291 35 G C -2.088 172.538 174.900 -0.457 0.000 1.456 35 G CA -0.549 44.360 45.100 -0.319 0.000 0.804 35 G HN 0.555 nan 8.290 nan 0.000 0.499 36 V N -0.281 119.400 119.914 -0.389 0.000 2.760 36 V HA 0.872 4.993 4.120 0.002 0.000 0.309 36 V C 0.556 176.504 176.094 -0.245 0.000 1.077 36 V CA 0.076 62.171 62.300 -0.342 0.000 0.910 36 V CB 1.912 33.534 31.823 -0.334 0.000 1.008 36 V HN 1.328 nan 8.190 nan 0.000 0.424 37 G N 1.900 110.558 108.800 -0.238 0.000 2.568 37 G HA2 0.668 4.629 3.960 0.002 0.000 0.313 37 G HA3 0.668 4.629 3.960 0.002 0.000 0.313 37 G C -2.082 172.564 174.900 -0.424 0.000 1.227 37 G CA -0.637 44.403 45.100 -0.100 0.000 0.979 37 G HN 0.568 nan 8.290 nan 0.000 0.486 38 W N 0.104 121.340 121.300 -0.107 0.000 2.475 38 W HA 0.661 5.322 4.660 0.002 0.000 0.317 38 W C -0.606 175.849 176.519 -0.107 0.000 1.046 38 W CA -0.444 56.849 57.345 -0.087 0.000 1.215 38 W CB 1.940 31.384 29.460 -0.028 0.000 1.335 38 W HN 0.176 nan 8.180 nan 0.000 0.471 39 I N 3.913 124.583 120.570 0.166 0.000 2.608 39 I HA 0.543 4.715 4.170 0.002 0.000 0.295 39 I C -0.166 176.118 176.117 0.278 0.000 1.049 39 I CA -1.171 60.225 61.300 0.161 0.000 1.063 39 I CB 1.871 39.886 38.000 0.026 0.000 1.248 39 I HN 0.384 nan 8.210 nan 0.000 0.424 40 R N 3.803 124.388 120.500 0.142 0.000 2.854 40 R HA 0.766 5.107 4.340 0.002 0.000 0.271 40 R C -1.257 175.061 176.300 0.031 0.000 0.994 40 R CA -0.950 55.111 56.100 -0.065 0.000 0.945 40 R CB 1.910 31.874 30.300 -0.560 0.000 1.194 40 R HN 0.629 nan 8.270 nan 0.000 0.476 41 Q N 2.129 121.930 119.800 0.000 0.000 2.397 41 Q HA 0.404 4.745 4.340 0.002 0.000 0.260 41 Q C -2.568 173.425 176.000 -0.011 0.000 1.002 41 Q CA -2.137 53.704 55.803 0.063 0.000 0.716 41 Q CB 2.350 31.210 28.738 0.204 0.000 1.258 41 Q HN 0.443 nan 8.270 nan 0.000 0.477 42 P HA -0.002 nan 4.420 nan 0.000 0.271 42 P C -0.605 176.713 177.300 0.030 0.000 1.216 42 P CA -0.106 62.995 63.100 0.003 0.000 0.776 42 P CB 1.211 32.920 31.700 0.015 0.000 0.881 43 S N 2.384 118.107 115.700 0.037 0.000 2.558 43 S HA 0.241 4.712 4.470 0.002 0.000 0.293 43 S C 1.623 176.253 174.600 0.049 0.000 1.292 43 S CA 0.992 59.221 58.200 0.048 0.000 1.063 43 S CB -1.216 62.020 63.200 0.058 0.000 0.831 43 S HN 0.897 nan 8.310 nan 0.000 0.499 44 G N 3.754 112.583 108.800 0.048 0.000 2.200 44 G HA2 -0.279 3.682 3.960 0.002 0.000 0.268 44 G HA3 -0.279 3.682 3.960 0.002 0.000 0.268 44 G C 0.060 174.983 174.900 0.039 0.000 0.986 44 G CA 1.242 46.368 45.100 0.043 0.000 0.677 44 G HN 0.747 nan 8.290 nan 0.000 0.532 45 K N -0.602 119.823 120.400 0.041 0.000 2.316 45 K HA 0.658 4.980 4.320 0.002 0.000 0.234 45 K C 0.843 177.469 176.600 0.044 0.000 1.054 45 K CA -0.451 55.861 56.287 0.040 0.000 0.879 45 K CB 1.281 33.805 32.500 0.041 0.000 1.252 45 K HN 0.234 nan 8.250 nan 0.000 0.471 46 G N 0.326 109.154 108.800 0.047 0.000 2.528 46 G HA2 0.400 4.362 3.960 0.002 0.000 0.289 46 G HA3 0.400 4.362 3.960 0.002 0.000 0.289 46 G C -0.424 174.519 174.900 0.071 0.000 1.192 46 G CA -0.775 44.356 45.100 0.052 0.000 0.921 46 G HN 0.336 nan 8.290 nan 0.000 0.512 47 L N -0.133 121.141 121.223 0.084 0.000 2.439 47 L HA 0.332 4.674 4.340 0.002 0.000 0.269 47 L C 0.570 177.529 176.870 0.148 0.000 1.179 47 L CA 0.140 55.055 54.840 0.125 0.000 0.828 47 L CB 0.958 43.104 42.059 0.145 0.000 1.106 47 L HN 0.593 nan 8.230 nan 0.000 0.467 48 E N 2.114 122.414 120.200 0.166 0.000 2.265 48 E HA 0.106 4.458 4.350 0.002 0.000 0.262 48 E C -1.523 175.222 176.600 0.242 0.000 0.889 48 E CA -0.793 55.720 56.400 0.188 0.000 0.789 48 E CB 1.019 30.791 29.700 0.121 0.000 1.221 48 E HN 0.472 nan 8.360 nan 0.000 0.414 49 W N 6.593 127.969 121.300 0.127 0.000 2.210 49 W HA 0.160 4.821 4.660 0.002 0.000 0.330 49 W C -0.447 176.166 176.519 0.158 0.000 1.334 49 W CA 0.102 57.533 57.345 0.143 0.000 1.227 49 W CB 0.586 30.158 29.460 0.186 0.000 1.178 49 W HN 0.692 nan 8.180 nan 0.000 0.560 50 L N 4.286 125.123 121.223 -0.644 0.000 2.519 50 L HA 0.552 4.893 4.340 0.002 0.000 0.194 50 L C 0.790 177.037 176.870 -1.038 0.000 1.072 50 L CA 0.354 54.835 54.840 -0.598 0.000 0.845 50 L CB -0.552 41.425 42.059 -0.137 0.000 1.138 50 L HN 0.540 nan 8.230 nan 0.000 0.487 51 A N -0.786 121.435 122.820 -0.997 0.000 2.590 51 A HA 0.577 4.899 4.320 0.002 0.000 0.294 51 A C -1.614 175.915 177.584 -0.092 0.000 1.046 51 A CA -0.626 51.056 52.037 -0.593 0.000 0.684 51 A CB 0.851 19.699 19.000 -0.253 0.000 1.279 51 A HN 0.334 nan 8.150 nan 0.000 0.415 52 H N -0.068 119.004 119.070 0.002 0.000 3.008 52 H HA 0.845 5.402 4.556 0.002 0.000 0.354 52 H C -1.612 173.624 175.328 -0.154 0.000 1.252 52 H CA -0.748 55.294 56.048 -0.010 0.000 1.117 52 H CB 1.764 31.565 29.762 0.065 0.000 1.857 52 H HN 0.960 nan 8.280 nan 0.000 0.547 53 I N 0.788 121.308 120.570 -0.083 0.000 2.722 53 I HA 0.351 4.522 4.170 0.002 0.000 0.295 53 I C -1.663 174.339 176.117 -0.192 0.000 1.161 53 I CA -0.800 60.444 61.300 -0.093 0.000 1.032 53 I CB 2.247 40.245 38.000 -0.003 0.000 1.244 53 I HN 0.580 nan 8.210 nan 0.000 0.421 54 W N 5.078 126.396 121.300 0.031 0.000 2.576 54 W HA 0.333 4.994 4.660 0.002 0.000 0.360 54 W C 0.572 177.096 176.519 0.008 0.000 1.109 54 W CA -0.343 57.020 57.345 0.030 0.000 1.237 54 W CB 0.596 29.954 29.460 -0.170 0.000 1.369 54 W HN 0.693 nan 8.180 nan 0.000 0.609 55 W N 1.202 122.666 121.300 0.274 0.000 2.321 55 W HA -0.293 4.369 4.660 0.003 0.000 0.285 55 W C 1.108 177.723 176.519 0.161 0.000 1.213 55 W CA 1.931 59.383 57.345 0.178 0.000 1.205 55 W CB -0.484 29.063 29.460 0.145 0.000 1.134 55 W HN 0.287 nan 8.180 nan 0.000 0.549 56 D N -1.123 118.780 120.400 -0.827 0.000 2.368 56 D HA -0.006 4.635 4.640 0.002 0.000 0.218 56 D C 0.669 176.810 176.300 -0.264 0.000 1.112 56 D CA 0.508 54.144 54.000 -0.607 0.000 0.834 56 D CB -0.843 39.422 40.800 -0.893 0.000 0.953 56 D HN 0.291 nan 8.370 nan 0.000 0.505 57 D N -0.807 119.517 120.400 -0.126 0.000 3.006 57 D HA -0.141 4.500 4.640 0.002 0.000 0.205 57 D C -0.440 175.861 176.300 0.001 0.000 1.075 57 D CA 0.323 54.313 54.000 -0.017 0.000 1.000 57 D CB -0.993 39.809 40.800 0.004 0.000 1.097 57 D HN 0.174 nan 8.370 nan 0.000 0.426 58 V N 1.148 121.054 119.914 -0.012 0.000 2.585 58 V HA 0.090 4.212 4.120 0.002 0.000 0.296 58 V C 0.790 176.971 176.094 0.145 0.000 1.035 58 V CA 0.857 63.192 62.300 0.059 0.000 1.084 58 V CB 1.196 33.031 31.823 0.021 0.000 0.953 58 V HN 0.000 nan 8.190 nan 0.000 0.483 59 K N 5.211 125.638 120.400 0.046 0.000 2.426 59 K HA 0.740 5.062 4.320 0.002 0.000 0.251 59 K C -0.902 175.569 176.600 -0.215 0.000 0.941 59 K CA -1.020 55.190 56.287 -0.130 0.000 0.808 59 K CB 2.328 34.710 32.500 -0.196 0.000 1.265 59 K HN 0.432 nan 8.250 nan 0.000 0.432 60 R N 1.539 121.748 120.500 -0.485 0.000 2.795 60 R HA 0.487 4.828 4.340 0.002 0.000 0.275 60 R C -1.231 174.752 176.300 -0.529 0.000 0.981 60 R CA -0.863 55.036 56.100 -0.334 0.000 0.917 60 R CB 1.267 31.479 30.300 -0.147 0.000 1.202 60 R HN 0.626 nan 8.270 nan 0.000 0.469 61 Y N -0.275 120.038 120.300 0.022 0.000 2.492 61 Y HA 0.252 4.803 4.550 0.002 0.000 0.346 61 Y C 0.530 176.350 175.900 -0.133 0.000 0.997 61 Y CA -0.926 57.062 58.100 -0.187 0.000 1.025 61 Y CB 1.877 40.278 38.460 -0.099 0.000 1.263 61 Y HN 0.411 nan 8.280 nan 0.000 0.454 62 N N 5.160 123.674 118.700 -0.310 0.000 2.414 62 N HA 0.005 4.746 4.740 0.002 0.000 0.268 62 N C -1.752 173.824 175.510 0.111 0.000 1.286 62 N CA -0.971 52.078 53.050 -0.002 0.000 0.896 62 N CB 1.097 39.516 38.487 -0.114 0.000 1.093 62 N HN 0.390 nan 8.380 nan 0.000 0.480 63 P HA -0.131 nan 4.420 nan 0.000 0.219 63 P C 0.708 178.056 177.300 0.079 0.000 1.146 63 P CA 0.999 64.174 63.100 0.125 0.000 0.808 63 P CB 0.127 31.910 31.700 0.139 0.000 0.779 64 A N -1.110 121.762 122.820 0.085 0.000 2.121 64 A HA -0.035 4.286 4.320 0.002 0.000 0.218 64 A C 2.021 179.625 177.584 0.032 0.000 1.154 64 A CA 1.181 53.254 52.037 0.060 0.000 0.679 64 A CB -1.088 17.956 19.000 0.073 0.000 0.795 64 A HN 0.224 nan 8.150 nan 0.000 0.458 65 L N -2.453 118.781 121.223 0.018 0.000 2.878 65 L HA 0.174 4.515 4.340 0.002 0.000 0.253 65 L C 1.737 178.576 176.870 -0.052 0.000 1.135 65 L CA 0.408 55.240 54.840 -0.013 0.000 0.943 65 L CB 0.170 42.219 42.059 -0.016 0.000 1.307 65 L HN 0.223 nan 8.230 nan 0.000 0.545 66 K N 1.626 122.002 120.400 -0.040 0.000 2.128 66 K HA -0.357 3.964 4.320 0.002 0.000 0.220 66 K C 2.129 178.592 176.600 -0.229 0.000 1.049 66 K CA 2.684 58.906 56.287 -0.109 0.000 0.948 66 K CB -0.508 31.974 32.500 -0.030 0.000 0.742 66 K HN 0.423 nan 8.250 nan 0.000 0.465 67 S N -0.483 115.132 115.700 -0.141 0.000 2.402 67 S HA -0.088 4.384 4.470 0.002 0.000 0.229 67 S C 1.859 176.369 174.600 -0.151 0.000 1.021 67 S CA 0.917 59.032 58.200 -0.141 0.000 0.974 67 S CB -0.284 62.867 63.200 -0.082 0.000 0.800 67 S HN 0.411 nan 8.310 nan 0.000 0.484 68 R N 0.515 120.938 120.500 -0.128 0.000 2.275 68 R HA 0.323 4.664 4.340 0.002 0.000 0.199 68 R C -0.042 176.174 176.300 -0.141 0.000 0.989 68 R CA 0.231 56.264 56.100 -0.112 0.000 1.016 68 R CB -0.266 29.990 30.300 -0.073 0.000 0.918 68 R HN 0.418 nan 8.270 nan 0.000 0.473 69 L N 0.695 121.795 121.223 -0.205 0.000 2.322 69 L HA 0.385 4.726 4.340 0.002 0.000 0.279 69 L C -0.285 176.428 176.870 -0.261 0.000 1.036 69 L CA -0.460 54.268 54.840 -0.185 0.000 0.807 69 L CB 2.054 44.075 42.059 -0.063 0.000 1.226 69 L HN -0.167 nan 8.230 nan 0.000 0.433 70 T N 3.414 117.936 114.554 -0.055 0.000 2.937 70 T HA 0.505 4.856 4.350 0.002 0.000 0.297 70 T C -0.666 174.140 174.700 0.177 0.000 0.991 70 T CA -0.294 61.839 62.100 0.056 0.000 0.990 70 T CB 1.845 70.707 68.868 -0.011 0.000 0.991 70 T HN 0.400 nan 8.240 nan 0.000 0.440 71 I N 2.976 123.742 120.570 0.327 0.000 2.562 71 I HA 0.762 4.933 4.170 0.002 0.000 0.301 71 I C -0.463 175.775 176.117 0.201 0.000 1.003 71 I CA -0.135 61.291 61.300 0.210 0.000 1.127 71 I CB 1.271 39.346 38.000 0.126 0.000 1.304 71 I HN 0.811 nan 8.210 nan 0.000 0.446 72 S N 5.533 121.375 115.700 0.236 0.000 2.625 72 S HA 0.661 5.132 4.470 0.002 0.000 0.271 72 S C -1.343 173.414 174.600 0.262 0.000 1.161 72 S CA -1.089 57.266 58.200 0.257 0.000 0.820 72 S CB 1.955 65.339 63.200 0.306 0.000 1.137 72 S HN 0.724 nan 8.310 nan 0.000 0.470 73 K N -0.644 119.899 120.400 0.238 0.000 2.509 73 K HA 0.691 5.013 4.320 0.002 0.000 0.266 73 K C -1.786 174.963 176.600 0.249 0.000 0.987 73 K CA -0.928 55.458 56.287 0.165 0.000 0.868 73 K CB 0.934 33.513 32.500 0.131 0.000 1.421 73 K HN 0.573 nan 8.250 nan 0.000 0.444 74 D N 0.019 120.549 120.400 0.218 0.000 2.411 74 D HA 0.103 4.745 4.640 0.002 0.000 0.251 74 D C 0.432 176.812 176.300 0.133 0.000 1.201 74 D CA -0.539 53.593 54.000 0.219 0.000 0.996 74 D CB 0.596 41.526 40.800 0.217 0.000 1.101 74 D HN 0.538 nan 8.370 nan 0.000 0.504 75 T N -0.883 113.736 114.554 0.108 0.000 2.951 75 T HA -0.124 4.227 4.350 0.002 0.000 0.268 75 T C 1.617 176.362 174.700 0.075 0.000 1.073 75 T CA 1.436 63.588 62.100 0.086 0.000 1.134 75 T CB -0.326 68.584 68.868 0.069 0.000 0.884 75 T HN 0.595 nan 8.240 nan 0.000 0.479 76 S N 0.838 116.573 115.700 0.058 0.000 2.603 76 S HA 0.268 4.739 4.470 0.002 0.000 0.220 76 S C 1.792 176.410 174.600 0.031 0.000 0.967 76 S CA 0.478 58.697 58.200 0.033 0.000 0.920 76 S CB -0.762 62.439 63.200 0.002 0.000 0.773 76 S HN 0.623 nan 8.310 nan 0.000 0.529 77 G N 1.560 110.400 108.800 0.066 0.000 2.416 77 G HA2 -0.314 3.648 3.960 0.002 0.000 0.301 77 G HA3 -0.314 3.648 3.960 0.002 0.000 0.301 77 G C 0.653 175.595 174.900 0.070 0.000 0.985 77 G CA 0.753 45.923 45.100 0.116 0.000 0.934 77 G HN 1.376 nan 8.290 nan 0.000 0.513 78 S N -2.353 113.246 115.700 -0.169 0.000 2.559 78 S HA 0.452 4.924 4.470 0.002 0.000 0.226 78 S C 0.550 174.465 174.600 -1.142 0.000 1.000 78 S CA 0.368 58.207 58.200 -0.602 0.000 0.948 78 S CB 0.667 63.638 63.200 -0.382 0.000 0.870 78 S HN 0.631 nan 8.310 nan 0.000 0.497 79 Q N 0.213 119.624 119.800 -0.649 0.000 2.418 79 Q HA 0.680 5.021 4.340 0.002 0.000 0.282 79 Q C -1.891 173.827 176.000 -0.469 0.000 1.044 79 Q CA -0.846 54.581 55.803 -0.627 0.000 0.813 79 Q CB 2.769 31.163 28.738 -0.572 0.000 1.428 79 Q HN 0.160 nan 8.270 nan 0.000 0.402 80 V N 1.615 121.296 119.914 -0.389 0.000 2.823 80 V HA 0.639 4.760 4.120 0.002 0.000 0.312 80 V C -1.305 174.592 176.094 -0.329 0.000 1.072 80 V CA -0.651 61.485 62.300 -0.274 0.000 0.937 80 V CB 1.596 33.486 31.823 0.113 0.000 1.013 80 V HN 0.592 nan 8.190 nan 0.000 0.430 81 F N 3.716 123.855 119.950 0.316 0.000 2.551 81 F HA 0.752 5.280 4.527 0.002 0.000 0.316 81 F C -0.525 175.296 175.800 0.035 0.000 1.089 81 F CA -0.792 57.310 58.000 0.170 0.000 0.915 81 F CB 1.949 40.985 39.000 0.061 0.000 1.186 81 F HN 0.274 nan 8.300 nan 0.000 0.456 82 L N 3.780 124.911 121.223 -0.152 0.000 2.365 82 L HA 0.605 4.946 4.340 0.002 0.000 0.273 82 L C -1.214 175.469 176.870 -0.311 0.000 1.000 82 L CA -0.557 54.034 54.840 -0.416 0.000 0.819 82 L CB 1.472 42.835 42.059 -1.160 0.000 1.284 82 L HN 0.424 nan 8.230 nan 0.000 0.418 83 K N 6.362 126.647 120.400 -0.192 0.000 2.292 83 K HA 0.578 4.899 4.320 0.002 0.000 0.257 83 K C -1.253 175.242 176.600 -0.174 0.000 0.940 83 K CA -0.387 55.794 56.287 -0.175 0.000 0.811 83 K CB 2.288 34.721 32.500 -0.112 0.000 1.120 83 K HN 0.563 nan 8.250 nan 0.000 0.428 84 I N 2.179 122.638 120.570 -0.184 0.000 2.411 84 I HA 0.276 4.447 4.170 0.002 0.000 0.284 84 I C 0.210 176.260 176.117 -0.111 0.000 1.012 84 I CA -0.940 60.275 61.300 -0.142 0.000 1.119 84 I CB 1.767 39.683 38.000 -0.141 0.000 1.261 84 I HN 0.545 nan 8.210 nan 0.000 0.448 85 A N 3.732 126.496 122.820 -0.093 0.000 2.332 85 A HA 0.489 4.810 4.320 0.002 0.000 0.258 85 A C 0.979 178.529 177.584 -0.058 0.000 1.087 85 A CA -0.062 51.930 52.037 -0.075 0.000 0.802 85 A CB 0.234 19.189 19.000 -0.073 0.000 1.042 85 A HN 0.902 nan 8.150 nan 0.000 0.489 86 S N -1.411 114.261 115.700 -0.047 0.000 3.614 86 S HA -0.161 4.310 4.470 0.002 0.000 0.360 86 S C 0.362 174.949 174.600 -0.022 0.000 1.023 86 S CA 0.469 58.650 58.200 -0.032 0.000 1.114 86 S CB -3.024 60.159 63.200 -0.029 0.000 0.907 86 S HN 2.182 nan 8.310 nan 0.000 0.470 87 V N -0.436 119.463 119.914 -0.025 0.000 2.814 87 V HA 0.430 4.551 4.120 0.002 0.000 0.307 87 V C 0.503 176.602 176.094 0.007 0.000 1.089 87 V CA 0.188 62.483 62.300 -0.008 0.000 1.212 87 V CB 0.568 32.383 31.823 -0.012 0.000 0.912 87 V HN 0.558 nan 8.190 nan 0.000 0.497 88 D N 1.780 122.193 120.400 0.021 0.000 2.585 88 D HA 0.329 4.971 4.640 0.002 0.000 0.254 88 D C 1.107 177.434 176.300 0.045 0.000 1.067 88 D CA 0.030 54.047 54.000 0.029 0.000 1.090 88 D CB 0.979 41.794 40.800 0.025 0.000 1.408 88 D HN 0.660 nan 8.370 nan 0.000 0.554 89 T N -2.662 111.922 114.554 0.050 0.000 2.822 89 T HA -0.226 4.125 4.350 0.002 0.000 0.270 89 T C 1.713 176.451 174.700 0.063 0.000 1.064 89 T CA 1.886 64.024 62.100 0.064 0.000 1.131 89 T CB -0.765 68.142 68.868 0.064 0.000 0.858 89 T HN 0.475 nan 8.240 nan 0.000 0.483 90 S N 1.394 117.125 115.700 0.053 0.000 2.500 90 S HA -0.103 4.368 4.470 0.002 0.000 0.239 90 S C 1.344 175.981 174.600 0.062 0.000 0.989 90 S CA 0.825 59.056 58.200 0.052 0.000 0.951 90 S CB -0.483 62.742 63.200 0.043 0.000 0.759 90 S HN 0.534 nan 8.310 nan 0.000 0.523 91 D N 1.317 121.764 120.400 0.078 0.000 2.339 91 D HA 0.092 4.733 4.640 0.002 0.000 0.217 91 D C -0.217 176.185 176.300 0.171 0.000 1.050 91 D CA 0.279 54.355 54.000 0.126 0.000 0.856 91 D CB 0.216 41.084 40.800 0.114 0.000 0.922 91 D HN 0.354 nan 8.370 nan 0.000 0.518 92 T N 1.532 116.155 114.554 0.114 0.000 2.799 92 T HA 0.480 4.831 4.350 0.002 0.000 0.296 92 T C 0.188 174.926 174.700 0.065 0.000 0.947 92 T CA -0.096 62.070 62.100 0.110 0.000 1.141 92 T CB 1.137 70.059 68.868 0.091 0.000 0.891 92 T HN 0.122 nan 8.240 nan 0.000 0.533 93 A N 3.167 126.020 122.820 0.055 0.000 2.544 93 A HA 0.644 4.966 4.320 0.002 0.000 0.291 93 A C -0.318 177.205 177.584 -0.101 0.000 1.055 93 A CA -1.029 50.945 52.037 -0.105 0.000 0.651 93 A CB 0.838 19.618 19.000 -0.367 0.000 1.296 93 A HN 0.543 nan 8.150 nan 0.000 0.431 94 T N 1.363 115.819 114.554 -0.163 0.000 2.817 94 T HA 0.553 4.904 4.350 0.002 0.000 0.293 94 T C -1.164 173.304 174.700 -0.385 0.000 0.964 94 T CA 0.657 62.634 62.100 -0.205 0.000 1.085 94 T CB -0.050 68.678 68.868 -0.233 0.000 0.921 94 T HN 0.327 nan 8.240 nan 0.000 0.502 95 Y N 2.056 122.232 120.300 -0.206 0.000 2.331 95 Y HA 0.473 5.024 4.550 0.002 0.000 0.338 95 Y C -0.421 175.422 175.900 -0.095 0.000 0.992 95 Y CA -0.906 57.185 58.100 -0.014 0.000 1.121 95 Y CB 0.994 39.525 38.460 0.119 0.000 1.184 95 Y HN 0.590 nan 8.280 nan 0.000 0.469 96 Y N 2.077 122.588 120.300 0.352 0.000 2.393 96 Y HA 0.542 5.093 4.550 0.002 0.000 0.341 96 Y C 0.179 176.001 175.900 -0.130 0.000 0.988 96 Y CA -1.246 56.958 58.100 0.174 0.000 1.078 96 Y CB 1.300 39.910 38.460 0.250 0.000 1.203 96 Y HN 0.705 nan 8.280 nan 0.000 0.453 97 c N 0.810 119.218 118.600 -0.319 0.000 2.399 97 c HA 1.030 5.602 4.570 0.002 0.000 0.348 97 c C -0.121 173.659 174.090 -0.517 0.000 1.183 97 c CA -0.770 55.066 56.329 -0.822 0.000 2.023 97 c CB 0.522 42.238 42.510 -1.322 0.000 2.361 97 c HN 1.053 nan 8.230 nan 0.000 0.521 98 A N 1.917 124.341 122.820 -0.660 0.000 2.589 98 A HA 0.769 5.090 4.320 0.002 0.000 0.296 98 A C -0.842 176.483 177.584 -0.432 0.000 1.062 98 A CA -0.583 51.059 52.037 -0.658 0.000 0.686 98 A CB 1.066 19.163 19.000 -1.505 0.000 1.282 98 A HN 1.060 nan 8.150 nan 0.000 0.404 99 R N 1.541 121.857 120.500 -0.307 0.000 2.357 99 R HA 0.553 4.895 4.340 0.002 0.000 0.296 99 R C -0.575 175.540 176.300 -0.308 0.000 1.052 99 R CA -0.558 55.318 56.100 -0.374 0.000 0.988 99 R CB 0.529 30.483 30.300 -0.578 0.000 1.025 99 R HN 0.749 nan 8.270 nan 0.000 0.469 100 M N 2.467 121.781 119.600 -0.477 0.000 2.219 100 M HA 0.131 4.612 4.480 0.002 0.000 0.353 100 M C 1.279 177.180 176.300 -0.664 0.000 1.304 100 M CA 0.589 55.472 55.300 -0.695 0.000 1.115 100 M CB 1.573 33.650 32.600 -0.872 0.000 1.664 100 M HN 0.828 nan 8.290 nan 0.000 0.459 101 G N 0.887 109.127 108.800 -0.933 0.000 2.920 101 G HA2 0.092 4.053 3.960 0.002 0.000 0.208 101 G HA3 0.092 4.053 3.960 0.002 0.000 0.208 101 G C 0.415 174.684 174.900 -1.052 0.000 1.159 101 G CA 0.264 44.816 45.100 -0.914 0.000 0.784 101 G HN 0.640 nan 8.290 nan 0.000 0.535 102 S N -0.540 114.528 115.700 -1.052 0.000 2.632 102 S HA 0.386 4.858 4.470 0.002 0.000 0.289 102 S C 0.499 174.939 174.600 -0.265 0.000 1.115 102 S CA 0.011 57.826 58.200 -0.642 0.000 0.889 102 S CB 1.860 64.557 63.200 -0.838 0.000 1.116 102 S HN 0.101 nan 8.310 nan 0.000 0.486 103 D N 0.424 120.715 120.400 -0.182 0.000 2.349 103 D HA 0.027 4.669 4.640 0.002 0.000 0.215 103 D C 0.914 177.025 176.300 -0.314 0.000 1.016 103 D CA 0.787 54.655 54.000 -0.220 0.000 0.870 103 D CB -0.361 40.280 40.800 -0.264 0.000 0.917 103 D HN 0.743 nan 8.370 nan 0.000 0.524 104 Y N -2.221 117.882 120.300 -0.330 0.000 2.449 104 Y HA 0.365 4.917 4.550 0.002 0.000 0.278 104 Y C -0.072 175.739 175.900 -0.149 0.000 1.066 104 Y CA -0.860 57.016 58.100 -0.373 0.000 1.166 104 Y CB 0.216 38.546 38.460 -0.217 0.000 1.346 104 Y HN -0.229 nan 8.280 nan 0.000 0.562 105 D N 1.016 121.011 120.400 -0.675 0.000 2.217 105 D HA 0.417 5.059 4.640 0.002 0.000 0.248 105 D C -0.601 175.353 176.300 -0.576 0.000 1.008 105 D CA -0.478 53.183 54.000 -0.566 0.000 0.914 105 D CB 2.524 42.940 40.800 -0.640 0.000 1.182 105 D HN -0.012 nan 8.370 nan 0.000 0.451 106 V N 4.887 124.511 119.914 -0.483 0.000 2.192 106 V HA 0.335 4.456 4.120 0.002 0.000 0.264 106 V C -0.559 175.078 176.094 -0.761 0.000 1.155 106 V CA -0.667 61.191 62.300 -0.737 0.000 1.005 106 V CB -0.637 30.797 31.823 -0.648 0.000 1.201 106 V HN 0.372 nan 8.190 nan 0.000 0.468 107 W N 1.720 122.525 121.300 -0.824 0.000 2.962 107 W HA 0.760 5.421 4.660 0.003 0.000 0.341 107 W C -1.629 174.358 176.519 -0.887 0.000 1.155 107 W CA -1.814 55.078 57.345 -0.755 0.000 1.165 107 W CB 1.288 30.553 29.460 -0.325 0.000 1.435 107 W HN 0.180 nan 8.180 nan 0.000 0.546 108 F N 2.431 122.438 119.950 0.095 0.000 2.403 108 F HA 0.147 4.675 4.527 0.002 0.000 0.355 108 F C 1.395 177.220 175.800 0.041 0.000 1.119 108 F CA -0.696 57.203 58.000 -0.169 0.000 1.007 108 F CB 1.106 39.763 39.000 -0.573 0.000 1.194 108 F HN 0.287 nan 8.300 nan 0.000 0.443 109 D N 1.438 121.866 120.400 0.047 0.000 2.234 109 D HA -0.096 4.546 4.640 0.002 0.000 0.205 109 D C -0.274 175.850 176.300 -0.293 0.000 0.962 109 D CA 1.089 55.058 54.000 -0.051 0.000 0.855 109 D CB -0.103 40.640 40.800 -0.096 0.000 0.951 109 D HN 0.403 nan 8.370 nan 0.000 0.500 110 Y N -1.641 118.711 120.300 0.087 0.000 2.470 110 Y HA 0.433 4.984 4.550 0.002 0.000 0.341 110 Y C -1.018 174.948 175.900 0.110 0.000 1.021 110 Y CA -1.313 56.874 58.100 0.146 0.000 1.025 110 Y CB 1.549 40.028 38.460 0.032 0.000 1.266 110 Y HN -0.240 nan 8.280 nan 0.000 0.448 111 W N 0.991 122.374 121.300 0.138 0.000 2.781 111 W HA 0.713 5.375 4.660 0.003 0.000 0.345 111 W C 0.322 176.895 176.519 0.090 0.000 1.085 111 W CA -1.263 56.110 57.345 0.047 0.000 1.198 111 W CB 1.360 30.801 29.460 -0.032 0.000 1.423 111 W HN 0.671 nan 8.180 nan 0.000 0.532 112 G N 0.477 109.464 108.800 0.311 0.000 2.599 112 G HA2 0.193 4.154 3.960 0.002 0.000 0.264 112 G HA3 0.193 4.154 3.960 0.002 0.000 0.264 112 G C 0.280 175.396 174.900 0.359 0.000 1.200 112 G CA -0.266 44.991 45.100 0.262 0.000 0.896 112 G HN 0.502 nan 8.290 nan 0.000 0.536 113 Q N -0.663 119.287 119.800 0.250 0.000 2.297 113 Q HA 0.291 4.632 4.340 0.002 0.000 0.204 113 Q C 1.179 177.328 176.000 0.249 0.000 0.962 113 Q CA 1.308 57.254 55.803 0.239 0.000 0.879 113 Q CB -0.283 28.537 28.738 0.136 0.000 0.947 113 Q HN 1.448 nan 8.270 nan 0.000 0.462 114 G N -1.173 107.704 108.800 0.129 0.000 2.675 114 G HA2 -0.102 3.859 3.960 0.002 0.000 0.686 114 G HA3 -0.102 3.859 3.960 0.002 0.000 0.686 114 G C -0.779 174.048 174.900 -0.122 0.000 1.215 114 G CA -0.312 44.626 45.100 -0.270 0.000 0.777 114 G HN 0.200 nan 8.290 nan 0.000 0.638 115 T N 0.459 114.953 114.554 -0.101 0.000 2.886 115 T HA 0.576 4.928 4.350 0.002 0.000 0.292 115 T C -0.367 174.338 174.700 0.009 0.000 1.012 115 T CA -0.467 61.625 62.100 -0.013 0.000 0.982 115 T CB 1.264 70.159 68.868 0.046 0.000 1.018 115 T HN 1.451 nan 8.240 nan 0.000 0.451 116 L N 5.893 127.111 121.223 -0.008 0.000 2.349 116 L HA 0.690 5.031 4.340 0.002 0.000 0.275 116 L C -0.904 175.989 176.870 0.038 0.000 1.115 116 L CA 0.088 54.935 54.840 0.011 0.000 0.820 116 L CB 1.002 43.042 42.059 -0.031 0.000 1.135 116 L HN 0.468 nan 8.230 nan 0.000 0.445 117 V N 4.238 124.218 119.914 0.110 0.000 2.444 117 V HA 0.469 4.590 4.120 0.002 0.000 0.294 117 V C -0.105 176.032 176.094 0.070 0.000 1.022 117 V CA -0.553 61.792 62.300 0.076 0.000 0.850 117 V CB 1.797 33.672 31.823 0.085 0.000 0.992 117 V HN 0.858 nan 8.190 nan 0.000 0.426 118 T N 4.458 119.017 114.554 0.009 0.000 2.794 118 T HA 0.544 4.895 4.350 0.002 0.000 0.280 118 T C -0.321 174.405 174.700 0.044 0.000 0.987 118 T CA -0.356 61.753 62.100 0.016 0.000 0.993 118 T CB 1.606 70.428 68.868 -0.077 0.000 0.939 118 T HN 0.329 nan 8.240 nan 0.000 0.449 119 V N 3.329 123.291 119.914 0.080 0.000 2.334 119 V HA 0.711 4.832 4.120 0.002 0.000 0.281 119 V C 0.018 176.184 176.094 0.119 0.000 1.016 119 V CA -0.335 62.012 62.300 0.079 0.000 0.832 119 V CB 1.131 32.994 31.823 0.065 0.000 0.999 119 V HN 0.926 nan 8.190 nan 0.000 0.439 120 S N 3.179 118.965 115.700 0.145 0.000 2.570 120 S HA 0.719 5.190 4.470 0.002 0.000 0.270 120 S C 0.635 175.321 174.600 0.143 0.000 1.149 120 S CA 0.310 58.624 58.200 0.189 0.000 0.837 120 S CB 2.128 65.565 63.200 0.395 0.000 1.124 120 S HN 0.829 nan 8.310 nan 0.000 0.465 121 A N 1.766 124.642 122.820 0.093 0.000 2.081 121 A HA 0.666 4.987 4.320 0.002 0.000 0.214 121 A C 1.144 178.755 177.584 0.044 0.000 1.158 121 A CA 0.820 52.889 52.037 0.055 0.000 0.724 121 A CB -0.798 18.216 19.000 0.022 0.000 0.826 121 A HN 1.306 nan 8.150 nan 0.000 0.463 122 A N 0.880 123.712 122.820 0.020 0.000 2.466 122 A HA 0.480 4.801 4.320 0.002 0.000 0.238 122 A C 0.809 178.434 177.584 0.068 0.000 1.074 122 A CA 0.252 52.237 52.037 -0.086 0.000 0.774 122 A CB -0.119 18.600 19.000 -0.468 0.000 1.015 122 A HN 0.744 nan 8.150 nan 0.000 0.498 123 S N 1.023 116.747 115.700 0.039 0.000 2.592 123 S HA 0.394 4.865 4.470 0.002 0.000 0.271 123 S C 0.304 175.062 174.600 0.263 0.000 1.326 123 S CA -0.453 57.822 58.200 0.125 0.000 1.024 123 S CB 0.537 63.779 63.200 0.070 0.000 0.921 123 S HN 0.703 nan 8.310 nan 0.000 0.527 124 T N 2.530 117.242 114.554 0.264 0.000 2.901 124 T HA 0.289 4.641 4.350 0.002 0.000 0.301 124 T C 0.020 174.882 174.700 0.271 0.000 1.012 124 T CA -0.059 62.230 62.100 0.316 0.000 1.135 124 T CB 0.130 69.122 68.868 0.207 0.000 0.936 124 T HN 0.610 nan 8.240 nan 0.000 0.539 125 K N 1.582 122.181 120.400 0.332 0.000 2.535 125 K HA 0.535 4.856 4.320 0.002 0.000 0.250 125 K C -0.065 176.637 176.600 0.170 0.000 0.948 125 K CA -0.672 55.746 56.287 0.219 0.000 0.796 125 K CB 1.528 34.134 32.500 0.176 0.000 1.216 125 K HN 0.764 nan 8.250 nan 0.000 0.432 126 G N 3.751 112.623 108.800 0.121 0.000 2.476 126 G HA2 0.416 4.377 3.960 0.002 0.000 0.269 126 G HA3 0.416 4.377 3.960 0.002 0.000 0.269 126 G C -2.484 172.401 174.900 -0.024 0.000 1.195 126 G CA -1.061 44.064 45.100 0.043 0.000 0.843 126 G HN 0.411 nan 8.290 nan 0.000 0.545 127 P HA 0.312 nan 4.420 nan 0.000 0.278 127 P C -0.418 176.815 177.300 -0.111 0.000 1.258 127 P CA -0.448 62.625 63.100 -0.044 0.000 0.811 127 P CB 1.645 33.282 31.700 -0.105 0.000 1.063 128 S N -0.194 115.402 115.700 -0.173 0.000 2.578 128 S HA 0.450 4.921 4.470 0.002 0.000 0.283 128 S C -0.226 173.973 174.600 -0.669 0.000 1.195 128 S CA -0.568 57.373 58.200 -0.432 0.000 1.050 128 S CB 0.759 63.643 63.200 -0.527 0.000 1.012 128 S HN 0.201 nan 8.310 nan 0.000 0.511 129 V N 3.773 123.261 119.914 -0.711 0.000 2.487 129 V HA 0.559 4.681 4.120 0.002 0.000 0.298 129 V C -1.043 174.731 176.094 -0.533 0.000 1.028 129 V CA -0.559 61.436 62.300 -0.510 0.000 0.860 129 V CB 0.680 32.356 31.823 -0.246 0.000 0.991 129 V HN 0.795 nan 8.190 nan 0.000 0.427 130 F N 5.322 125.297 119.950 0.042 0.000 2.546 130 F HA 0.649 5.177 4.527 0.002 0.000 0.320 130 F C -2.243 173.597 175.800 0.067 0.000 1.076 130 F CA -2.616 55.413 58.000 0.048 0.000 0.928 130 F CB 2.627 41.656 39.000 0.048 0.000 1.189 130 F HN 0.292 nan 8.300 nan 0.000 0.465 131 P HA 0.226 nan 4.420 nan 0.000 0.278 131 P C -1.001 176.411 177.300 0.187 0.000 1.238 131 P CA -0.226 62.998 63.100 0.207 0.000 0.794 131 P CB 1.477 33.280 31.700 0.171 0.000 0.955 132 L N 2.006 123.338 121.223 0.182 0.000 2.371 132 L HA 0.451 4.792 4.340 0.002 0.000 0.262 132 L C 0.766 177.700 176.870 0.107 0.000 1.054 132 L CA -0.814 54.107 54.840 0.135 0.000 0.924 132 L CB 0.722 42.868 42.059 0.144 0.000 1.295 132 L HN 0.375 nan 8.230 nan 0.000 0.441 133 A N 4.896 127.768 122.820 0.087 0.000 2.388 133 A HA 0.592 4.913 4.320 0.002 0.000 0.257 133 A C -2.154 175.455 177.584 0.042 0.000 1.095 133 A CA -1.041 51.041 52.037 0.075 0.000 0.791 133 A CB -0.149 18.894 19.000 0.071 0.000 1.029 133 A HN 0.362 nan 8.150 nan 0.000 0.489 134 P HA 0.190 nan 4.420 nan 0.000 0.271 134 P C 0.037 177.346 177.300 0.014 0.000 1.216 134 P CA 0.188 63.288 63.100 0.001 0.000 0.776 134 P CB 1.378 33.069 31.700 -0.015 0.000 0.881 135 S N 1.107 116.811 115.700 0.006 0.000 4.199 135 S HA 0.377 4.849 4.470 0.002 0.000 0.257 135 S C 1.063 175.666 174.600 0.006 0.000 1.079 135 S CA -0.105 58.101 58.200 0.010 0.000 1.498 135 S CB 0.166 63.372 63.200 0.010 0.000 1.260 135 S HN 0.287 nan 8.310 nan 0.000 0.749 136 S N 0.222 115.925 115.700 0.005 0.000 2.514 136 S HA 0.326 4.797 4.470 0.002 0.000 0.223 136 S C 1.287 175.888 174.600 0.001 0.000 1.046 136 S CA 0.096 58.297 58.200 0.003 0.000 0.914 136 S CB -0.228 62.975 63.200 0.004 0.000 0.807 136 S HN 0.553 nan 8.310 nan 0.000 0.497 137 K N 2.709 123.110 120.400 0.001 0.000 2.404 137 K HA 0.203 4.524 4.320 0.002 0.000 0.194 137 K C 0.539 177.138 176.600 -0.001 0.000 1.023 137 K CA 0.009 56.296 56.287 -0.000 0.000 1.094 137 K CB 0.169 32.669 32.500 0.000 0.000 0.841 137 K HN 0.293 nan 8.250 nan 0.000 0.523 138 S N -0.559 115.139 115.700 -0.003 0.000 2.143 138 S HA 0.348 4.819 4.470 0.002 0.000 0.188 138 S C -0.931 173.660 174.600 -0.015 0.000 1.431 138 S CA -0.547 57.648 58.200 -0.008 0.000 1.253 138 S CB 0.302 63.497 63.200 -0.008 0.000 1.137 138 S HN -0.031 nan 8.310 nan 0.000 0.457 139 T N 1.847 116.394 114.554 -0.011 0.000 4.054 139 T HA 0.496 4.848 4.350 0.002 0.000 0.353 139 T C -1.397 173.298 174.700 -0.008 0.000 0.979 139 T CA -0.669 61.424 62.100 -0.012 0.000 1.047 139 T CB 1.229 70.092 68.868 -0.008 0.000 1.121 139 T HN 0.764 nan 8.240 nan 0.000 0.469 140 S N 0.999 116.693 115.700 -0.009 0.000 2.592 140 S HA 0.658 5.130 4.470 0.002 0.000 0.275 140 S C 0.617 175.213 174.600 -0.006 0.000 1.169 140 S CA -0.115 58.081 58.200 -0.005 0.000 0.958 140 S CB 1.384 64.582 63.200 -0.003 0.000 1.095 140 S HN 1.939 nan 8.310 nan 0.000 0.471 141 G N 1.302 110.100 108.800 -0.004 0.000 2.198 141 G HA2 0.237 4.198 3.960 0.002 0.000 0.257 141 G HA3 0.237 4.198 3.960 0.002 0.000 0.257 141 G C 1.341 176.238 174.900 -0.004 0.000 1.042 141 G CA 0.721 45.819 45.100 -0.003 0.000 0.791 141 G HN 2.604 nan 8.290 nan 0.000 0.502 142 G N -2.603 106.195 108.800 -0.005 0.000 2.179 142 G HA2 -0.032 3.929 3.960 0.002 0.000 0.260 142 G HA3 -0.032 3.929 3.960 0.002 0.000 0.260 142 G C 0.305 175.199 174.900 -0.010 0.000 0.977 142 G CA 0.919 46.016 45.100 -0.005 0.000 0.641 142 G HN 1.714 nan 8.290 nan 0.000 0.533 143 T N 0.631 115.176 114.554 -0.016 0.000 2.829 143 T HA 0.775 5.126 4.350 0.002 0.000 0.280 143 T C 0.172 174.851 174.700 -0.036 0.000 0.999 143 T CA 0.447 62.529 62.100 -0.029 0.000 0.983 143 T CB 1.905 70.756 68.868 -0.029 0.000 0.968 143 T HN 1.362 nan 8.240 nan 0.000 0.446 144 A N 1.955 124.741 122.820 -0.058 0.000 2.354 144 A HA 0.949 5.270 4.320 0.002 0.000 0.321 144 A C -0.479 177.041 177.584 -0.107 0.000 1.125 144 A CA -0.894 51.103 52.037 -0.066 0.000 0.799 144 A CB 1.199 20.162 19.000 -0.061 0.000 1.293 144 A HN 1.027 nan 8.150 nan 0.000 0.452 145 A N 0.551 123.316 122.820 -0.091 0.000 2.337 145 A HA 0.819 5.140 4.320 0.002 0.000 0.329 145 A C -0.601 176.910 177.584 -0.122 0.000 1.146 145 A CA -0.407 51.562 52.037 -0.112 0.000 0.800 145 A CB 0.525 19.497 19.000 -0.045 0.000 1.220 145 A HN 1.972 nan 8.150 nan 0.000 0.472 146 L N -0.732 120.378 121.223 -0.190 0.000 2.491 146 L HA 1.080 5.422 4.340 0.002 0.000 0.254 146 L C -0.015 176.787 176.870 -0.112 0.000 1.048 146 L CA -0.091 54.673 54.840 -0.128 0.000 0.855 146 L CB 1.494 43.448 42.059 -0.174 0.000 1.466 146 L HN 1.285 nan 8.230 nan 0.000 0.409 147 G N -1.340 107.525 108.800 0.109 0.000 2.561 147 G HA2 0.573 4.534 3.960 0.002 0.000 0.310 147 G HA3 0.573 4.534 3.960 0.002 0.000 0.310 147 G C -2.022 173.174 174.900 0.494 0.000 1.292 147 G CA -0.383 44.934 45.100 0.361 0.000 0.811 147 G HN 0.798 nan 8.290 nan 0.000 0.482 148 c N -0.500 118.382 118.600 0.469 0.000 2.547 148 c HA 0.714 5.285 4.570 0.002 0.000 0.313 148 c C -0.586 173.632 174.090 0.212 0.000 1.191 148 c CA -0.528 55.955 56.329 0.257 0.000 1.474 148 c CB 0.801 43.356 42.510 0.077 0.000 2.081 148 c HN 0.758 nan 8.230 nan 0.000 0.476 149 L N 4.576 125.914 121.223 0.191 0.000 2.265 149 L HA 0.661 5.002 4.340 0.002 0.000 0.289 149 L C -0.571 176.375 176.870 0.128 0.000 1.033 149 L CA 0.204 55.162 54.840 0.197 0.000 0.814 149 L CB 1.084 43.302 42.059 0.264 0.000 1.203 149 L HN 0.517 nan 8.230 nan 0.000 0.423 150 V N 5.870 125.856 119.914 0.120 0.000 2.318 150 V HA 0.442 4.563 4.120 0.002 0.000 0.271 150 V C 0.209 176.421 176.094 0.196 0.000 1.030 150 V CA -0.642 61.699 62.300 0.067 0.000 0.844 150 V CB 0.649 32.486 31.823 0.024 0.000 1.015 150 V HN 0.631 nan 8.190 nan 0.000 0.460 151 K N 2.835 123.314 120.400 0.131 0.000 2.221 151 K HA 0.415 4.736 4.320 0.002 0.000 0.258 151 K C -0.810 175.893 176.600 0.172 0.000 0.944 151 K CA -0.525 55.875 56.287 0.188 0.000 0.823 151 K CB 1.432 34.091 32.500 0.265 0.000 1.113 151 K HN 0.680 nan 8.250 nan 0.000 0.431 152 D N 1.674 122.148 120.400 0.124 0.000 2.760 152 D HA -0.181 4.460 4.640 0.002 0.000 0.244 152 D C -1.071 175.285 176.300 0.093 0.000 1.096 152 D CA 1.013 55.052 54.000 0.065 0.000 0.716 152 D CB -1.598 39.252 40.800 0.083 0.000 1.075 152 D HN 0.495 nan 8.370 nan 0.000 0.434 153 Y N -1.527 118.797 120.300 0.040 0.000 2.598 153 Y HA 0.822 5.373 4.550 0.002 0.000 0.340 153 Y C -0.946 175.083 175.900 0.216 0.000 1.038 153 Y CA -1.681 56.388 58.100 -0.053 0.000 1.100 153 Y CB 1.590 39.803 38.460 -0.411 0.000 1.281 153 Y HN -0.036 nan 8.280 nan 0.000 0.488 154 F N 3.158 123.220 119.950 0.186 0.000 2.650 154 F HA 0.646 5.174 4.527 0.002 0.000 0.310 154 F C -2.965 173.085 175.800 0.416 0.000 1.112 154 F CA -2.161 56.017 58.000 0.298 0.000 0.986 154 F CB 2.395 41.503 39.000 0.180 0.000 1.285 154 F HN 0.436 nan 8.300 nan 0.000 0.440 155 P HA 0.211 nan 4.420 nan 0.000 0.293 155 P C -0.933 176.309 177.300 -0.096 0.000 1.304 155 P CA -0.218 62.415 63.100 -0.779 0.000 0.767 155 P CB 0.935 32.165 31.700 -0.782 0.000 1.247 156 E N 0.102 120.100 120.200 -0.337 0.000 2.409 156 E HA 0.147 4.498 4.350 0.002 0.000 0.257 156 E C -1.841 174.697 176.600 -0.103 0.000 1.150 156 E CA -1.024 55.266 56.400 -0.182 0.000 0.942 156 E CB -0.476 29.004 29.700 -0.367 0.000 0.979 156 E HN 0.435 nan 8.360 nan 0.000 0.447 157 P HA 0.289 nan 4.420 nan 0.000 0.286 157 P C -1.008 176.269 177.300 -0.038 0.000 1.292 157 P CA -0.559 62.518 63.100 -0.037 0.000 0.842 157 P CB 1.034 32.702 31.700 -0.054 0.000 1.207 158 V N 0.077 119.926 119.914 -0.108 0.000 2.680 158 V HA 0.511 4.633 4.120 0.002 0.000 0.309 158 V C 0.160 176.188 176.094 -0.111 0.000 1.052 158 V CA -0.359 61.824 62.300 -0.196 0.000 0.908 158 V CB 2.050 33.595 31.823 -0.463 0.000 1.001 158 V HN 0.836 nan 8.190 nan 0.000 0.431 159 T N 1.841 116.334 114.554 -0.102 0.000 2.925 159 T HA 0.827 5.179 4.350 0.002 0.000 0.285 159 T C -0.857 173.787 174.700 -0.094 0.000 1.021 159 T CA -0.701 61.355 62.100 -0.073 0.000 1.042 159 T CB 1.740 70.573 68.868 -0.058 0.000 1.037 159 T HN 0.377 nan 8.240 nan 0.000 0.481 160 V N 2.648 122.516 119.914 -0.076 0.000 2.569 160 V HA 0.671 4.792 4.120 0.002 0.000 0.301 160 V C 0.093 176.118 176.094 -0.115 0.000 1.044 160 V CA -0.800 61.422 62.300 -0.131 0.000 0.874 160 V CB 1.563 33.323 31.823 -0.106 0.000 1.002 160 V HN 1.292 nan 8.190 nan 0.000 0.424 161 S N 2.846 118.434 115.700 -0.186 0.000 2.726 161 S HA 0.826 5.297 4.470 0.002 0.000 0.308 161 S C -1.525 172.900 174.600 -0.291 0.000 1.115 161 S CA -0.760 57.375 58.200 -0.109 0.000 0.965 161 S CB 1.917 65.096 63.200 -0.035 0.000 1.145 161 S HN 0.537 nan 8.310 nan 0.000 0.532 162 W N 0.725 122.037 121.300 0.020 0.000 2.600 162 W HA 0.503 5.165 4.660 0.002 0.000 0.325 162 W C -0.364 176.184 176.519 0.049 0.000 1.034 162 W CA -0.249 57.123 57.345 0.045 0.000 1.226 162 W CB 0.961 30.451 29.460 0.050 0.000 1.379 162 W HN 0.833 nan 8.180 nan 0.000 0.466 163 N N 2.033 120.886 118.700 0.256 0.000 2.705 163 N HA -0.232 4.509 4.740 0.002 0.000 0.255 163 N C 0.171 175.731 175.510 0.083 0.000 1.008 163 N CA 1.579 54.721 53.050 0.153 0.000 0.742 163 N CB -1.687 36.909 38.487 0.181 0.000 0.906 163 N HN 0.501 nan 8.380 nan 0.000 0.541 164 S N -2.192 113.530 115.700 0.037 0.000 3.425 164 S HA -0.138 4.333 4.470 0.002 0.000 0.377 164 S C 1.453 176.073 174.600 0.032 0.000 0.989 164 S CA 1.925 60.133 58.200 0.015 0.000 1.183 164 S CB -1.564 61.638 63.200 0.003 0.000 0.908 164 S HN 1.594 nan 8.310 nan 0.000 0.472 165 G N -0.687 108.150 108.800 0.062 0.000 2.175 165 G HA2 -0.127 3.834 3.960 0.002 0.000 0.244 165 G HA3 -0.127 3.834 3.960 0.002 0.000 0.244 165 G C 0.844 175.784 174.900 0.066 0.000 0.982 165 G CA 0.764 45.901 45.100 0.063 0.000 0.641 165 G HN 1.609 nan 8.290 nan 0.000 0.527 166 A N -0.951 121.914 122.820 0.074 0.000 2.015 166 A HA 0.500 4.822 4.320 0.002 0.000 0.219 166 A C 1.083 178.714 177.584 0.079 0.000 1.163 166 A CA 1.342 53.418 52.037 0.065 0.000 0.646 166 A CB 0.012 19.046 19.000 0.056 0.000 0.806 166 A HN 0.857 nan 8.150 nan 0.000 0.448 167 L N 0.585 121.879 121.223 0.119 0.000 2.265 167 L HA 0.338 4.680 4.340 0.002 0.000 0.289 167 L C 1.441 178.360 176.870 0.081 0.000 1.033 167 L CA 0.740 55.645 54.840 0.108 0.000 0.814 167 L CB 1.428 43.584 42.059 0.162 0.000 1.203 167 L HN 0.448 nan 8.230 nan 0.000 0.423 168 T N -1.846 112.728 114.554 0.032 0.000 3.111 168 T HA 0.164 4.515 4.350 0.002 0.000 0.236 168 T C 0.769 175.449 174.700 -0.033 0.000 0.984 168 T CA 0.012 62.119 62.100 0.011 0.000 1.195 168 T CB -0.111 68.762 68.868 0.009 0.000 0.929 168 T HN 0.381 nan 8.240 nan 0.000 0.431 169 S N 1.242 116.915 115.700 -0.045 0.000 2.549 169 S HA 0.477 4.948 4.470 0.002 0.000 0.283 169 S C 1.454 175.971 174.600 -0.138 0.000 1.320 169 S CA 0.181 58.333 58.200 -0.080 0.000 1.058 169 S CB 0.340 63.508 63.200 -0.054 0.000 0.882 169 S HN 1.253 nan 8.310 nan 0.000 0.498 170 G N 1.392 110.071 108.800 -0.202 0.000 2.176 170 G HA2 -0.238 3.724 3.960 0.002 0.000 0.253 170 G HA3 -0.238 3.724 3.960 0.002 0.000 0.253 170 G C 0.057 174.703 174.900 -0.422 0.000 0.979 170 G CA -0.075 44.857 45.100 -0.281 0.000 0.641 170 G HN 0.714 nan 8.290 nan 0.000 0.530 171 V N 2.496 122.175 119.914 -0.392 0.000 2.498 171 V HA 0.534 4.655 4.120 0.002 0.000 0.279 171 V C 0.137 175.946 176.094 -0.475 0.000 1.048 171 V CA -0.455 61.641 62.300 -0.340 0.000 0.967 171 V CB 1.347 33.107 31.823 -0.105 0.000 0.988 171 V HN 0.349 nan 8.190 nan 0.000 0.473 172 H N 2.201 121.192 119.070 -0.131 0.000 2.906 172 H HA 0.368 4.925 4.556 0.002 0.000 0.324 172 H C -0.417 174.729 175.328 -0.303 0.000 0.973 172 H CA -0.448 55.420 56.048 -0.299 0.000 1.321 172 H CB 1.873 31.344 29.762 -0.485 0.000 1.535 172 H HN 0.542 nan 8.280 nan 0.000 0.518 173 T N 5.077 119.569 114.554 -0.104 0.000 2.743 173 T HA 0.297 4.648 4.350 0.002 0.000 0.292 173 T C 0.398 175.047 174.700 -0.085 0.000 0.972 173 T CA -0.437 61.670 62.100 0.012 0.000 0.967 173 T CB 0.060 68.982 68.868 0.089 0.000 0.926 173 T HN 0.168 nan 8.240 nan 0.000 0.459 174 F N 3.446 123.476 119.950 0.133 0.000 2.380 174 F HA 0.388 4.917 4.527 0.002 0.000 0.325 174 F C -1.599 174.261 175.800 0.100 0.000 1.136 174 F CA -2.378 55.685 58.000 0.104 0.000 1.171 174 F CB -0.031 39.026 39.000 0.095 0.000 1.230 174 F HN 0.339 nan 8.300 nan 0.000 0.554 175 P HA 0.099 nan 4.420 nan 0.000 0.266 175 P C -0.861 176.571 177.300 0.220 0.000 1.195 175 P CA -0.171 63.047 63.100 0.195 0.000 0.768 175 P CB 0.345 32.143 31.700 0.163 0.000 0.838 176 A N 2.878 125.822 122.820 0.208 0.000 2.425 176 A HA 0.411 4.732 4.320 0.002 0.000 0.242 176 A C 0.224 177.958 177.584 0.250 0.000 1.077 176 A CA -0.220 51.971 52.037 0.256 0.000 0.781 176 A CB -0.115 19.052 19.000 0.278 0.000 1.020 176 A HN 0.478 nan 8.150 nan 0.000 0.494 177 V N 0.420 120.465 119.914 0.219 0.000 2.581 177 V HA 0.699 4.821 4.120 0.002 0.000 0.303 177 V C -0.309 175.835 176.094 0.083 0.000 1.041 177 V CA -1.035 61.350 62.300 0.142 0.000 0.907 177 V CB 1.274 33.138 31.823 0.068 0.000 0.994 177 V HN 0.899 nan 8.190 nan 0.000 0.442 178 L N 4.264 125.463 121.223 -0.041 0.000 2.265 178 L HA 0.510 4.851 4.340 0.002 0.000 0.288 178 L C 0.280 177.024 176.870 -0.209 0.000 1.058 178 L CA 0.443 55.068 54.840 -0.358 0.000 0.809 178 L CB 0.838 42.658 42.059 -0.399 0.000 1.179 178 L HN 0.911 nan 8.230 nan 0.000 0.429 179 Q N 2.018 121.685 119.800 -0.221 0.000 2.256 179 Q HA 0.251 4.592 4.340 0.002 0.000 0.232 179 Q C 1.294 177.217 176.000 -0.129 0.000 0.965 179 Q CA 0.221 55.947 55.803 -0.128 0.000 0.908 179 Q CB 1.035 29.716 28.738 -0.095 0.000 1.209 179 Q HN 0.838 nan 8.270 nan 0.000 0.489 180 S N -0.305 115.343 115.700 -0.087 0.000 2.400 180 S HA -0.208 4.263 4.470 0.002 0.000 0.232 180 S C 1.815 176.361 174.600 -0.089 0.000 1.025 180 S CA 1.393 59.546 58.200 -0.078 0.000 0.993 180 S CB -0.496 62.671 63.200 -0.054 0.000 0.808 180 S HN 0.704 nan 8.310 nan 0.000 0.478 181 S N 1.039 116.685 115.700 -0.091 0.000 2.584 181 S HA 0.261 4.732 4.470 0.002 0.000 0.240 181 S C 1.698 176.216 174.600 -0.138 0.000 0.975 181 S CA 0.727 58.870 58.200 -0.095 0.000 0.949 181 S CB -1.138 62.017 63.200 -0.075 0.000 0.761 181 S HN 1.563 nan 8.310 nan 0.000 0.536 182 G N 0.222 108.916 108.800 -0.176 0.000 2.159 182 G HA2 -0.222 3.739 3.960 0.002 0.000 0.256 182 G HA3 -0.222 3.739 3.960 0.002 0.000 0.256 182 G C -0.116 174.615 174.900 -0.282 0.000 0.977 182 G CA 0.427 45.382 45.100 -0.241 0.000 0.652 182 G HN 0.564 nan 8.290 nan 0.000 0.531 183 L N -0.581 120.501 121.223 -0.235 0.000 2.330 183 L HA 0.696 5.038 4.340 0.002 0.000 0.271 183 L C 0.393 177.071 176.870 -0.319 0.000 1.013 183 L CA -1.526 53.206 54.840 -0.181 0.000 0.816 183 L CB 1.187 43.193 42.059 -0.088 0.000 1.287 183 L HN 0.070 nan 8.230 nan 0.000 0.435 184 Y N 0.166 120.262 120.300 -0.340 0.000 2.354 184 Y HA 0.435 4.986 4.550 0.002 0.000 0.322 184 Y C 0.509 176.135 175.900 -0.457 0.000 1.253 184 Y CA -0.029 57.776 58.100 -0.490 0.000 1.272 184 Y CB 1.802 39.758 38.460 -0.840 0.000 1.255 184 Y HN 0.426 nan 8.280 nan 0.000 0.500 185 S N 2.183 117.887 115.700 0.006 0.000 2.548 185 S HA 0.732 5.203 4.470 0.002 0.000 0.276 185 S C -1.843 172.902 174.600 0.242 0.000 1.129 185 S CA -0.682 57.605 58.200 0.145 0.000 0.931 185 S CB 0.520 63.779 63.200 0.100 0.000 1.068 185 S HN 0.558 nan 8.310 nan 0.000 0.480 186 L N 1.909 123.323 121.223 0.318 0.000 2.350 186 L HA 0.921 5.262 4.340 0.002 0.000 0.260 186 L C -0.635 176.376 176.870 0.235 0.000 1.015 186 L CA -0.357 54.647 54.840 0.273 0.000 0.821 186 L CB 1.659 43.898 42.059 0.301 0.000 1.370 186 L HN 0.432 nan 8.230 nan 0.000 0.416 187 S N 0.726 116.581 115.700 0.259 0.000 2.501 187 S HA 0.788 5.259 4.470 0.002 0.000 0.301 187 S C -0.732 174.142 174.600 0.456 0.000 1.096 187 S CA -0.531 57.846 58.200 0.294 0.000 1.063 187 S CB 1.461 64.766 63.200 0.175 0.000 1.042 187 S HN 0.836 nan 8.310 nan 0.000 0.494 188 S N 1.919 117.867 115.700 0.414 0.000 2.532 188 S HA 0.756 5.227 4.470 0.002 0.000 0.299 188 S C -0.681 174.237 174.600 0.529 0.000 1.105 188 S CA -0.616 57.867 58.200 0.472 0.000 1.018 188 S CB 0.629 64.091 63.200 0.436 0.000 1.021 188 S HN 0.682 nan 8.310 nan 0.000 0.483 189 V N 2.196 122.343 119.914 0.388 0.000 3.074 189 V HA 0.996 5.118 4.120 0.002 0.000 0.314 189 V C -0.716 175.240 176.094 -0.229 0.000 1.117 189 V CA -0.735 61.650 62.300 0.141 0.000 1.014 189 V CB 1.586 33.539 31.823 0.218 0.000 1.057 189 V HN 0.690 nan 8.190 nan 0.000 0.438 190 V N 1.996 121.603 119.914 -0.511 0.000 2.733 190 V HA 0.765 4.886 4.120 0.002 0.000 0.306 190 V C -0.081 175.751 176.094 -0.437 0.000 1.084 190 V CA 0.543 62.466 62.300 -0.629 0.000 0.905 190 V CB 2.495 33.645 31.823 -1.121 0.000 1.010 190 V HN 1.474 nan 8.190 nan 0.000 0.424 191 T N 3.935 118.309 114.554 -0.299 0.000 2.867 191 T HA 0.847 5.198 4.350 0.002 0.000 0.282 191 T C -0.414 174.149 174.700 -0.228 0.000 1.000 191 T CA -0.190 61.781 62.100 -0.216 0.000 1.042 191 T CB 1.446 70.248 68.868 -0.111 0.000 0.973 191 T HN 1.632 nan 8.240 nan 0.000 0.465 192 V N -1.241 118.548 119.914 -0.208 0.000 3.188 192 V HA 0.770 4.891 4.120 0.002 0.000 0.305 192 V C -3.268 172.776 176.094 -0.083 0.000 1.232 192 V CA -3.191 59.009 62.300 -0.166 0.000 1.043 192 V CB 1.451 33.093 31.823 -0.300 0.000 1.068 192 V HN 0.667 nan 8.190 nan 0.000 0.439 193 P HA 0.257 nan 4.420 nan 0.000 0.264 193 P C 0.775 178.079 177.300 0.006 0.000 1.193 193 P CA 0.379 63.477 63.100 -0.002 0.000 0.763 193 P CB 0.907 32.619 31.700 0.021 0.000 0.810 194 S N 1.891 117.590 115.700 -0.002 0.000 2.368 194 S HA -0.159 4.312 4.470 0.002 0.000 0.225 194 S C 1.862 176.476 174.600 0.024 0.000 1.030 194 S CA 1.814 60.018 58.200 0.006 0.000 0.999 194 S CB -0.808 62.392 63.200 0.000 0.000 0.844 194 S HN 0.676 nan 8.310 nan 0.000 0.459 195 S N 2.085 117.799 115.700 0.022 0.000 2.447 195 S HA -0.059 4.412 4.470 0.002 0.000 0.233 195 S C 1.656 176.277 174.600 0.035 0.000 1.006 195 S CA 1.043 59.258 58.200 0.025 0.000 0.957 195 S CB -0.524 62.686 63.200 0.018 0.000 0.773 195 S HN 0.572 nan 8.310 nan 0.000 0.507 196 S N 0.978 116.709 115.700 0.051 0.000 2.575 196 S HA 0.345 4.816 4.470 0.002 0.000 0.215 196 S C 1.433 176.090 174.600 0.095 0.000 0.966 196 S CA -0.288 57.950 58.200 0.064 0.000 0.911 196 S CB -0.613 62.630 63.200 0.071 0.000 0.780 196 S HN 0.450 nan 8.310 nan 0.000 0.514 197 L N 1.373 122.659 121.223 0.104 0.000 2.131 197 L HA -0.018 4.323 4.340 0.002 0.000 0.210 197 L C 2.722 179.652 176.870 0.100 0.000 1.092 197 L CA 1.260 56.185 54.840 0.142 0.000 0.759 197 L CB -0.915 41.203 42.059 0.099 0.000 0.903 197 L HN 0.557 nan 8.230 nan 0.000 0.435 198 G N -1.061 107.776 108.800 0.061 0.000 2.509 198 G HA2 -0.184 3.777 3.960 0.002 0.000 0.218 198 G HA3 -0.184 3.777 3.960 0.002 0.000 0.218 198 G C 1.281 176.196 174.900 0.025 0.000 1.124 198 G CA 1.228 46.352 45.100 0.040 0.000 0.776 198 G HN 0.469 nan 8.290 nan 0.000 0.547 199 T N -3.556 111.009 114.554 0.018 0.000 3.209 199 T HA 0.394 4.745 4.350 0.002 0.000 0.295 199 T C 0.137 174.809 174.700 -0.048 0.000 0.977 199 T CA -0.424 61.671 62.100 -0.009 0.000 0.922 199 T CB 0.695 69.561 68.868 -0.003 0.000 1.152 199 T HN 0.050 nan 8.240 nan 0.000 0.527 200 Q N 1.080 120.831 119.800 -0.082 0.000 2.394 200 Q HA 0.535 4.876 4.340 0.002 0.000 0.273 200 Q C -1.151 174.603 176.000 -0.409 0.000 1.089 200 Q CA -0.407 55.241 55.803 -0.259 0.000 0.812 200 Q CB 2.400 30.958 28.738 -0.299 0.000 1.353 200 Q HN 0.168 nan 8.270 nan 0.000 0.438 201 T N 2.007 116.268 114.554 -0.488 0.000 2.797 201 T HA 0.595 4.946 4.350 0.002 0.000 0.279 201 T C -0.983 173.425 174.700 -0.487 0.000 0.991 201 T CA -0.303 61.599 62.100 -0.331 0.000 0.979 201 T CB 0.281 69.068 68.868 -0.135 0.000 0.943 201 T HN 0.252 nan 8.240 nan 0.000 0.444 202 Y N 2.471 122.849 120.300 0.129 0.000 2.331 202 Y HA 0.628 5.179 4.550 0.002 0.000 0.334 202 Y C 0.013 176.078 175.900 0.275 0.000 0.960 202 Y CA -1.030 57.211 58.100 0.234 0.000 1.130 202 Y CB 1.204 39.799 38.460 0.225 0.000 1.164 202 Y HN 0.450 nan 8.280 nan 0.000 0.458 203 I N 4.037 124.842 120.570 0.391 0.000 2.447 203 I HA 0.333 4.505 4.170 0.002 0.000 0.287 203 I C -0.644 175.403 176.117 -0.117 0.000 1.023 203 I CA -0.851 60.530 61.300 0.134 0.000 1.083 203 I CB 1.252 39.282 38.000 0.051 0.000 1.245 203 I HN 0.684 nan 8.210 nan 0.000 0.434 204 c N 4.198 122.493 118.600 -0.508 0.000 2.369 204 c HA 0.519 5.091 4.570 0.002 0.000 0.358 204 c C -0.137 173.652 174.090 -0.501 0.000 1.274 204 c CA -0.787 54.926 56.329 -1.027 0.000 1.935 204 c CB -0.104 41.555 42.510 -1.418 0.000 2.431 204 c HN 0.683 nan 8.230 nan 0.000 0.545 205 N N 3.321 121.765 118.700 -0.427 0.000 2.457 205 N HA 0.412 5.153 4.740 0.002 0.000 0.250 205 N C -0.811 174.558 175.510 -0.235 0.000 0.982 205 N CA -0.191 52.712 53.050 -0.245 0.000 0.941 205 N CB 1.842 40.233 38.487 -0.161 0.000 1.120 205 N HN 0.640 nan 8.380 nan 0.000 0.505 206 V N 2.406 122.201 119.914 -0.198 0.000 2.483 206 V HA 0.372 4.493 4.120 0.002 0.000 0.295 206 V C 0.059 176.075 176.094 -0.130 0.000 1.035 206 V CA -0.746 61.449 62.300 -0.175 0.000 0.896 206 V CB 1.693 33.407 31.823 -0.182 0.000 0.986 206 V HN 0.595 nan 8.190 nan 0.000 0.447 207 N N 1.957 120.586 118.700 -0.119 0.000 2.430 207 N HA 0.265 5.006 4.740 0.002 0.000 0.290 207 N C -1.177 174.289 175.510 -0.073 0.000 1.063 207 N CA -0.476 52.522 53.050 -0.087 0.000 0.883 207 N CB 1.349 39.787 38.487 -0.082 0.000 1.465 207 N HN 0.850 nan 8.380 nan 0.000 0.493 208 H N 3.854 122.822 119.070 -0.170 0.000 2.683 208 H HA 0.241 4.798 4.556 0.002 0.000 0.270 208 H C 0.360 175.624 175.328 -0.106 0.000 1.201 208 H CA -0.207 55.733 56.048 -0.180 0.000 1.277 208 H CB 0.806 30.442 29.762 -0.210 0.000 1.400 208 H HN 0.546 nan 8.280 nan 0.000 0.504 209 K N 3.245 123.461 120.400 -0.306 0.000 2.063 209 K HA -0.093 4.228 4.320 0.002 0.000 0.208 209 K C -0.978 175.433 176.600 -0.314 0.000 1.048 209 K CA 1.353 57.493 56.287 -0.246 0.000 0.928 209 K CB -0.626 31.773 32.500 -0.169 0.000 0.713 209 K HN 0.458 nan 8.250 nan 0.000 0.442 210 P HA -0.189 nan 4.420 nan 0.000 0.216 210 P C 1.168 178.350 177.300 -0.197 0.000 1.150 210 P CA 1.674 64.561 63.100 -0.355 0.000 0.843 210 P CB 0.030 31.478 31.700 -0.420 0.000 0.787 211 S N -3.284 112.305 115.700 -0.185 0.000 2.556 211 S HA 0.116 4.588 4.470 0.002 0.000 0.216 211 S C 0.590 175.205 174.600 0.026 0.000 0.970 211 S CA -0.140 58.099 58.200 0.065 0.000 0.912 211 S CB -1.062 62.322 63.200 0.306 0.000 0.790 211 S HN -0.038 nan 8.310 nan 0.000 0.504 212 N N 1.190 119.867 118.700 -0.039 0.000 2.738 212 N HA -0.121 4.621 4.740 0.002 0.000 0.249 212 N C -1.239 174.270 175.510 -0.001 0.000 1.047 212 N CA 1.227 54.260 53.050 -0.029 0.000 0.707 212 N CB -1.793 36.681 38.487 -0.022 0.000 0.937 212 N HN 0.500 nan 8.380 nan 0.000 0.545 213 T N 0.676 115.243 114.554 0.021 0.000 2.788 213 T HA 0.391 4.742 4.350 0.002 0.000 0.296 213 T C 0.264 174.958 174.700 -0.011 0.000 1.009 213 T CA -0.509 61.605 62.100 0.024 0.000 0.949 213 T CB 1.282 70.190 68.868 0.065 0.000 0.946 213 T HN 0.047 nan 8.240 nan 0.000 0.453 214 K N 2.311 122.692 120.400 -0.031 0.000 2.292 214 K HA 0.726 5.047 4.320 0.002 0.000 0.257 214 K C -1.169 175.396 176.600 -0.059 0.000 0.940 214 K CA -0.682 55.574 56.287 -0.051 0.000 0.811 214 K CB 1.884 34.356 32.500 -0.048 0.000 1.120 214 K HN 0.298 nan 8.250 nan 0.000 0.428 215 V N 2.990 122.855 119.914 -0.081 0.000 2.623 215 V HA 0.240 4.361 4.120 0.002 0.000 0.304 215 V C -1.192 174.840 176.094 -0.103 0.000 1.054 215 V CA -1.048 61.200 62.300 -0.087 0.000 0.882 215 V CB 1.973 33.733 31.823 -0.104 0.000 1.002 215 V HN 0.733 nan 8.190 nan 0.000 0.424 216 D N 3.854 124.204 120.400 -0.084 0.000 2.329 216 D HA 0.402 5.043 4.640 0.002 0.000 0.232 216 D C -0.302 175.954 176.300 -0.073 0.000 1.088 216 D CA -0.463 53.482 54.000 -0.092 0.000 0.835 216 D CB 2.298 43.059 40.800 -0.065 0.000 1.078 216 D HN 0.402 nan 8.370 nan 0.000 0.495 217 K N 1.949 122.294 120.400 -0.092 0.000 2.307 217 K HA 0.199 4.520 4.320 0.002 0.000 0.263 217 K C -0.428 176.175 176.600 0.004 0.000 0.973 217 K CA -0.742 55.519 56.287 -0.043 0.000 0.846 217 K CB 1.196 33.665 32.500 -0.052 0.000 1.100 217 K HN 0.058 nan 8.250 nan 0.000 0.438 218 K N 3.372 123.799 120.400 0.045 0.000 2.368 218 K HA 0.218 4.539 4.320 0.002 0.000 0.282 218 K C -1.027 175.658 176.600 0.142 0.000 1.035 218 K CA -0.474 55.872 56.287 0.098 0.000 0.973 218 K CB 0.637 33.182 32.500 0.076 0.000 0.957 218 K HN 0.410 nan 8.250 nan 0.000 0.474 219 V N 4.741 124.790 119.914 0.225 0.000 2.378 219 V HA 0.302 4.423 4.120 0.002 0.000 0.288 219 V C -0.450 175.780 176.094 0.227 0.000 1.016 219 V CA -0.697 61.745 62.300 0.238 0.000 0.840 219 V CB 1.264 33.278 31.823 0.319 0.000 0.994 219 V HN 0.829 nan 8.190 nan 0.000 0.431 220 E N 4.846 125.143 120.200 0.161 0.000 2.277 220 E HA 0.489 4.840 4.350 0.002 0.000 0.266 220 E C -2.712 173.951 176.600 0.106 0.000 0.901 220 E CA -2.215 54.267 56.400 0.136 0.000 0.782 220 E CB 2.505 32.265 29.700 0.100 0.000 1.228 220 E HN 0.420 nan 8.360 nan 0.000 0.424 221 P HA 0.001 nan 4.420 nan 0.000 0.265 221 P C -1.190 176.143 177.300 0.056 0.000 1.193 221 P CA 0.171 63.310 63.100 0.066 0.000 0.765 221 P CB 0.488 32.223 31.700 0.058 0.000 0.823 222 K N 0.197 120.625 120.400 0.047 0.000 10.744 222 K HA 0.423 4.744 4.320 0.002 0.000 1.171 222 K C -0.008 176.616 176.600 0.039 0.000 2.267 222 K CA 0.117 56.427 56.287 0.038 0.000 0.783 222 K CB -1.348 31.173 32.500 0.035 0.000 1.312 222 K HN 1.162 nan 8.250 nan 0.000 0.444 223 S N 0.000 115.717 115.700 0.029 0.000 2.498 223 S HA 0.000 4.471 4.470 0.002 0.000 0.327 223 S CA 0.000 58.214 58.200 0.024 0.000 1.107 223 S CB 0.000 63.216 63.200 0.026 0.000 0.593 223 S HN 0.000 nan 8.310 nan 0.000 0.517