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 2xz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYXEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERRAG 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 0.000 175.974 176.000 -0.043 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 A N 1.533 124.336 122.820 -0.029 0.000 1.873 2 A HA -0.269 4.055 4.320 0.007 0.000 0.218 2 A C 1.708 179.277 177.584 -0.025 0.000 1.193 2 A CA 2.136 54.157 52.037 -0.027 0.000 0.629 2 A CB -0.746 18.245 19.000 -0.015 0.000 0.826 2 A HN 0.396 nan 8.150 nan 0.000 0.447 3 N N -0.338 118.355 118.700 -0.011 0.000 2.069 3 N HA -0.153 4.591 4.740 0.007 0.000 0.191 3 N C 1.651 177.135 175.510 -0.043 0.000 1.031 3 N CA 1.661 54.722 53.050 0.018 0.000 0.852 3 N CB -0.588 37.922 38.487 0.039 0.000 1.018 3 N HN 0.416 nan 8.380 nan 0.000 0.423 4 L N 1.052 122.210 121.223 -0.108 0.000 2.056 4 L HA 0.018 4.362 4.340 0.007 0.000 0.207 4 L C 2.301 178.995 176.870 -0.293 0.000 1.078 4 L CA 1.316 56.010 54.840 -0.242 0.000 0.749 4 L CB -0.648 41.296 42.059 -0.191 0.000 0.901 4 L HN 0.083 nan 8.230 nan 0.000 0.433 5 M N -0.984 118.507 119.600 -0.181 0.000 2.108 5 M HA -0.263 4.221 4.480 0.007 0.000 0.261 5 M C 2.492 178.699 176.300 -0.154 0.000 1.066 5 M CA 1.946 57.150 55.300 -0.161 0.000 1.107 5 M CB -0.245 32.297 32.600 -0.098 0.000 1.356 5 M HN 0.208 nan 8.290 nan 0.000 0.406 6 R N 0.016 120.457 120.500 -0.098 0.000 2.073 6 R HA -0.190 4.154 4.340 0.007 0.000 0.234 6 R C 2.102 178.335 176.300 -0.111 0.000 1.134 6 R CA 1.622 57.705 56.100 -0.028 0.000 0.952 6 R CB -0.482 29.866 30.300 0.080 0.000 0.850 6 R HN 0.307 nan 8.270 nan 0.000 0.433 7 L N 1.570 122.598 121.223 -0.324 0.000 1.989 7 L HA -0.196 4.148 4.340 0.007 0.000 0.211 7 L C 1.825 178.299 176.870 -0.659 0.000 1.071 7 L CA 1.955 56.289 54.840 -0.842 0.000 0.749 7 L CB -0.384 40.972 42.059 -1.172 0.000 0.890 7 L HN 0.074 nan 8.230 nan 0.000 0.431 8 K N -0.910 119.122 120.400 -0.614 0.000 2.063 8 K HA -0.172 4.152 4.320 0.007 0.000 0.208 8 K C 2.357 178.832 176.600 -0.208 0.000 1.048 8 K CA 1.533 57.524 56.287 -0.493 0.000 0.928 8 K CB -0.397 31.804 32.500 -0.498 0.000 0.713 8 K HN 0.477 nan 8.250 nan 0.000 0.442 9 S N 1.325 116.936 115.700 -0.148 0.000 2.356 9 S HA -0.174 4.300 4.470 0.007 0.000 0.223 9 S C 1.464 176.106 174.600 0.071 0.000 1.032 9 S CA 1.727 59.927 58.200 0.001 0.000 1.005 9 S CB -0.237 62.959 63.200 -0.006 0.000 0.867 9 S HN 0.184 nan 8.310 nan 0.000 0.449 10 D N 1.167 121.561 120.400 -0.009 0.000 2.144 10 D HA -0.002 4.643 4.640 0.007 0.000 0.200 10 D C 1.938 178.246 176.300 0.012 0.000 0.978 10 D CA 0.782 54.796 54.000 0.024 0.000 0.833 10 D CB -0.409 40.431 40.800 0.065 0.000 0.961 10 D HN 0.386 nan 8.370 nan 0.000 0.470 11 L N -0.349 120.847 121.223 -0.046 0.000 2.141 11 L HA -0.106 4.239 4.340 0.007 0.000 0.209 11 L C 2.206 179.138 176.870 0.103 0.000 1.094 11 L CA 0.597 55.448 54.840 0.018 0.000 0.763 11 L CB -0.241 41.813 42.059 -0.009 0.000 0.908 11 L HN -0.000 nan 8.230 nan 0.000 0.437 12 F N 0.796 120.731 119.950 -0.024 0.000 2.187 12 F HA -0.094 4.437 4.527 0.007 0.000 0.295 12 F C 2.231 178.042 175.800 0.019 0.000 1.091 12 F CA 1.321 59.325 58.000 0.007 0.000 1.308 12 F CB -0.174 38.819 39.000 -0.011 0.000 1.030 12 F HN 0.051 nan 8.300 nan 0.000 0.487 13 N N 1.185 119.814 118.700 -0.118 0.000 2.354 13 N HA -0.108 4.636 4.740 0.007 0.000 0.179 13 N C 1.895 177.333 175.510 -0.121 0.000 1.021 13 N CA 1.122 54.053 53.050 -0.198 0.000 0.887 13 N CB -0.543 37.937 38.487 -0.012 0.000 0.974 13 N HN 0.511 nan 8.380 nan 0.000 0.437 14 R N 1.008 121.480 120.500 -0.046 0.000 2.170 14 R HA -0.061 4.284 4.340 0.007 0.000 0.242 14 R C -0.098 176.190 176.300 -0.021 0.000 1.145 14 R CA 1.192 57.288 56.100 -0.006 0.000 0.984 14 R CB -0.169 30.152 30.300 0.034 0.000 0.869 14 R HN 0.178 nan 8.270 nan 0.000 0.455 15 S N -1.033 114.635 115.700 -0.055 0.000 2.558 15 S HA 0.466 4.940 4.470 0.007 0.000 0.277 15 S C -3.020 171.525 174.600 -0.092 0.000 1.143 15 S CA -1.671 56.503 58.200 -0.044 0.000 0.865 15 S CB 2.043 65.252 63.200 0.015 0.000 1.102 15 S HN -0.019 nan 8.310 nan 0.000 0.454 16 P HA 0.312 nan 4.420 nan 0.000 0.272 16 P C -0.121 177.182 177.300 0.004 0.000 1.254 16 P CA -0.693 62.356 63.100 -0.084 0.000 0.795 16 P CB 0.180 31.852 31.700 -0.045 0.000 1.022 17 M N 1.328 120.957 119.600 0.049 0.000 2.286 17 M HA -0.041 4.444 4.480 0.007 0.000 0.365 17 M C -0.570 175.828 176.300 0.164 0.000 1.443 17 M CA 0.118 55.506 55.300 0.146 0.000 0.951 17 M CB -0.882 31.817 32.600 0.164 0.000 1.961 17 M HN 0.245 nan 8.290 nan 0.000 0.468 18 Y N 9.063 129.415 120.300 0.087 0.000 2.805 18 Y HA 0.167 4.721 4.550 0.007 0.000 0.331 18 Y C -1.532 174.382 175.900 0.023 0.000 1.241 18 Y CA -1.195 56.923 58.100 0.029 0.000 1.546 18 Y CB 0.245 38.718 38.460 0.022 0.000 1.248 18 Y HN 0.637 nan 8.280 nan 0.000 0.559 19 P HA 0.222 nan 4.420 nan 0.000 0.255 19 P C 0.205 177.229 177.300 -0.460 0.000 1.301 19 P CA 1.000 63.911 63.100 -0.316 0.000 0.817 19 P CB -0.144 31.428 31.700 -0.214 0.000 1.259 20 G N 1.369 109.464 108.800 -1.175 0.000 2.712 20 G HA2 -0.107 3.858 3.960 0.007 0.000 0.683 20 G HA3 -0.107 3.858 3.960 0.007 0.000 0.683 20 G C -3.121 171.188 174.900 -0.985 0.000 1.320 20 G CA -0.790 43.621 45.100 -1.147 0.000 0.847 20 G HN 0.095 nan 8.290 nan 0.000 0.553 21 P HA 0.489 nan 4.420 nan 0.000 0.274 21 P C 0.267 177.473 177.300 -0.156 0.000 1.256 21 P CA 0.610 63.480 63.100 -0.384 0.000 0.795 21 P CB 1.176 32.638 31.700 -0.396 0.000 1.038 22 T N -2.957 111.552 114.554 -0.074 0.000 2.865 22 T HA 0.401 4.756 4.350 0.007 0.000 0.294 22 T C 0.958 175.671 174.700 0.021 0.000 1.119 22 T CA -0.772 61.328 62.100 0.000 0.000 1.007 22 T CB 1.272 70.126 68.868 -0.025 0.000 1.225 22 T HN 0.010 nan 8.240 nan 0.000 0.515 23 K N 0.514 120.934 120.400 0.033 0.000 2.103 23 K HA -0.059 4.265 4.320 0.007 0.000 0.207 23 K C 1.671 178.276 176.600 0.008 0.000 1.048 23 K CA 1.774 58.078 56.287 0.029 0.000 0.930 23 K CB -0.261 32.221 32.500 -0.032 0.000 0.716 23 K HN 0.556 nan 8.250 nan 0.000 0.444 24 D N 0.011 120.407 120.400 -0.007 0.000 2.234 24 D HA -0.093 4.551 4.640 0.007 0.000 0.205 24 D C -0.031 176.268 176.300 -0.002 0.000 0.962 24 D CA 1.004 54.999 54.000 -0.009 0.000 0.855 24 D CB 0.078 40.870 40.800 -0.015 0.000 0.951 24 D HN 0.183 nan 8.370 nan 0.000 0.500 25 D N 0.550 120.948 120.400 -0.004 0.000 2.502 25 D HA 0.160 4.804 4.640 0.007 0.000 0.301 25 D C -2.586 173.707 176.300 -0.011 0.000 1.202 25 D CA -2.024 51.976 54.000 -0.001 0.000 0.878 25 D CB 1.274 42.077 40.800 0.006 0.000 1.062 25 D HN -0.091 nan 8.370 nan 0.000 0.499 26 P HA 0.312 nan 4.420 nan 0.000 0.276 26 P C -0.900 176.387 177.300 -0.021 0.000 1.261 26 P CA -0.770 62.325 63.100 -0.008 0.000 0.800 26 P CB 1.568 33.285 31.700 0.029 0.000 1.066 27 L N 0.081 121.281 121.223 -0.039 0.000 2.401 27 L HA 0.530 4.874 4.340 0.007 0.000 0.266 27 L C -0.720 176.160 176.870 0.017 0.000 0.991 27 L CA -0.043 54.786 54.840 -0.019 0.000 0.818 27 L CB 2.245 44.250 42.059 -0.091 0.000 1.321 27 L HN 0.262 nan 8.230 nan 0.000 0.413 28 T N 3.358 117.948 114.554 0.060 0.000 2.791 28 T HA 0.555 4.909 4.350 0.007 0.000 0.288 28 T C -0.798 173.978 174.700 0.127 0.000 0.999 28 T CA -0.349 61.792 62.100 0.069 0.000 0.952 28 T CB 1.231 70.129 68.868 0.050 0.000 0.938 28 T HN 0.288 nan 8.240 nan 0.000 0.444 29 V N 4.050 124.037 119.914 0.121 0.000 2.394 29 V HA 0.378 4.502 4.120 0.007 0.000 0.282 29 V C 0.538 176.700 176.094 0.114 0.000 1.031 29 V CA -0.698 61.704 62.300 0.170 0.000 0.881 29 V CB 1.516 33.415 31.823 0.127 0.000 0.982 29 V HN 0.904 nan 8.190 nan 0.000 0.451 30 T N 7.004 121.628 114.554 0.117 0.000 2.733 30 T HA 0.521 4.876 4.350 0.007 0.000 0.294 30 T C -0.220 174.487 174.700 0.011 0.000 0.956 30 T CA -0.149 61.982 62.100 0.051 0.000 0.987 30 T CB 0.368 69.257 68.868 0.034 0.000 0.920 30 T HN 0.327 nan 8.240 nan 0.000 0.470 31 L N 2.902 124.102 121.223 -0.039 0.000 2.322 31 L HA 0.815 5.159 4.340 0.007 0.000 0.279 31 L C 0.596 177.345 176.870 -0.201 0.000 1.036 31 L CA -0.581 54.159 54.840 -0.168 0.000 0.807 31 L CB 1.695 43.663 42.059 -0.152 0.000 1.226 31 L HN 0.789 nan 8.230 nan 0.000 0.433 32 G N 2.061 110.625 108.800 -0.393 0.000 2.759 32 G HA2 0.621 4.586 3.960 0.007 0.000 0.297 32 G HA3 0.621 4.586 3.960 0.007 0.000 0.297 32 G C -1.827 172.760 174.900 -0.521 0.000 1.434 32 G CA -0.340 44.589 45.100 -0.285 0.000 0.980 32 G HN 0.253 nan 8.290 nan 0.000 0.531 33 F N 0.401 120.285 119.950 -0.111 0.000 2.520 33 F HA 0.605 5.136 4.527 0.008 0.000 0.322 33 F C 0.400 176.172 175.800 -0.047 0.000 1.103 33 F CA -0.706 57.220 58.000 -0.124 0.000 0.926 33 F CB 3.141 41.992 39.000 -0.248 0.000 1.154 33 F HN 0.250 nan 8.300 nan 0.000 0.453 34 T N 4.458 119.119 114.554 0.178 0.000 2.963 34 T HA 0.307 4.661 4.350 0.007 0.000 0.343 34 T C -0.816 174.006 174.700 0.204 0.000 1.146 34 T CA -0.366 61.819 62.100 0.142 0.000 1.016 34 T CB 0.417 69.332 68.868 0.079 0.000 1.046 34 T HN 0.335 nan 8.240 nan 0.000 0.496 35 L N 3.918 125.268 121.223 0.212 0.000 2.325 35 L HA 0.333 4.677 4.340 0.007 0.000 0.284 35 L C 1.319 178.388 176.870 0.330 0.000 1.089 35 L CA 0.449 55.453 54.840 0.273 0.000 0.836 35 L CB 0.808 42.999 42.059 0.220 0.000 1.184 35 L HN 0.634 nan 8.230 nan 0.000 0.444 36 Q N 1.976 121.904 119.800 0.214 0.000 2.259 36 Q HA 0.086 4.430 4.340 0.007 0.000 0.201 36 Q C -0.463 175.412 176.000 -0.208 0.000 0.938 36 Q CA 0.634 56.468 55.803 0.051 0.000 0.872 36 Q CB 0.594 29.332 28.738 0.001 0.000 0.971 36 Q HN 0.785 nan 8.270 nan 0.000 0.494 37 D N -1.278 119.075 120.400 -0.078 0.000 2.769 37 D HA 0.254 4.898 4.640 0.007 0.000 0.219 37 D C -1.568 174.804 176.300 0.121 0.000 1.245 37 D CA -0.458 53.432 54.000 -0.183 0.000 0.801 37 D CB 1.407 42.134 40.800 -0.122 0.000 1.598 37 D HN 0.077 nan 8.370 nan 0.000 0.485 38 I N 3.839 124.543 120.570 0.223 0.000 2.282 38 I HA 0.162 4.337 4.170 0.007 0.000 0.290 38 I C 1.378 177.624 176.117 0.214 0.000 1.090 38 I CA -0.568 60.812 61.300 0.133 0.000 1.231 38 I CB 1.319 39.263 38.000 -0.094 0.000 1.434 38 I HN 0.261 nan 8.210 nan 0.000 0.487 39 V N 4.979 124.974 119.914 0.135 0.000 2.255 39 V HA -0.074 4.050 4.120 0.007 0.000 0.243 39 V C 0.921 177.141 176.094 0.210 0.000 1.038 39 V CA 1.434 63.822 62.300 0.147 0.000 1.008 39 V CB -0.303 31.565 31.823 0.075 0.000 0.645 39 V HN 0.673 nan 8.190 nan 0.000 0.449 40 K N -0.786 119.696 120.400 0.137 0.000 2.477 40 K HA 0.638 4.962 4.320 0.007 0.000 0.255 40 K C -1.965 174.649 176.600 0.022 0.000 0.952 40 K CA -0.465 55.902 56.287 0.134 0.000 0.826 40 K CB 2.667 35.215 32.500 0.080 0.000 1.331 40 K HN -0.042 nan 8.250 nan 0.000 0.437 41 V N 2.674 122.617 119.914 0.048 0.000 2.577 41 V HA 0.286 4.410 4.120 0.007 0.000 0.303 41 V C -1.439 174.672 176.094 0.029 0.000 1.042 41 V CA -0.671 61.615 62.300 -0.022 0.000 0.872 41 V CB 1.781 33.554 31.823 -0.083 0.000 0.998 41 V HN 0.794 nan 8.190 nan 0.000 0.423 42 D N 2.710 123.105 120.400 -0.010 0.000 2.462 42 D HA 0.273 4.918 4.640 0.007 0.000 0.245 42 D C 0.957 177.249 176.300 -0.014 0.000 1.122 42 D CA -0.074 53.925 54.000 -0.001 0.000 0.864 42 D CB 2.102 42.896 40.800 -0.009 0.000 1.098 42 D HN 0.504 nan 8.370 nan 0.000 0.541 43 S N 1.381 117.082 115.700 0.001 0.000 2.527 43 S HA -0.095 4.379 4.470 0.007 0.000 0.222 43 S C 1.617 176.213 174.600 -0.007 0.000 0.985 43 S CA 0.698 58.895 58.200 -0.005 0.000 0.921 43 S CB -0.120 63.084 63.200 0.006 0.000 0.772 43 S HN 0.325 nan 8.310 nan 0.000 0.529 44 S N 1.342 117.040 115.700 -0.004 0.000 2.501 44 S HA 0.014 4.488 4.470 0.007 0.000 0.220 44 S C 1.592 176.186 174.600 -0.009 0.000 0.997 44 S CA 0.769 58.966 58.200 -0.004 0.000 0.919 44 S CB -0.502 62.699 63.200 0.001 0.000 0.778 44 S HN 0.748 nan 8.310 nan 0.000 0.523 45 T N -2.735 111.809 114.554 -0.016 0.000 3.009 45 T HA 0.279 4.634 4.350 0.007 0.000 0.267 45 T C -0.023 174.656 174.700 -0.035 0.000 0.942 45 T CA -0.101 61.986 62.100 -0.021 0.000 0.883 45 T CB -0.401 68.455 68.868 -0.020 0.000 1.192 45 T HN 0.203 nan 8.240 nan 0.000 0.524 46 N N 2.139 120.812 118.700 -0.045 0.000 2.681 46 N HA -0.116 4.629 4.740 0.007 0.000 0.259 46 N C -1.036 174.406 175.510 -0.113 0.000 1.066 46 N CA 0.811 53.819 53.050 -0.069 0.000 0.717 46 N CB -1.317 37.137 38.487 -0.055 0.000 0.885 46 N HN 0.774 nan 8.380 nan 0.000 0.547 47 E N -0.622 119.502 120.200 -0.126 0.000 2.266 47 E HA 0.705 5.059 4.350 0.007 0.000 0.268 47 E C -0.640 175.828 176.600 -0.219 0.000 0.879 47 E CA -0.899 55.392 56.400 -0.181 0.000 0.762 47 E CB 2.432 32.074 29.700 -0.097 0.000 1.199 47 E HN -0.006 nan 8.360 nan 0.000 0.422 48 V N 2.353 122.039 119.914 -0.381 0.000 2.709 48 V HA 0.291 4.415 4.120 0.007 0.000 0.308 48 V C -1.221 174.789 176.094 -0.140 0.000 1.062 48 V CA -0.931 61.183 62.300 -0.310 0.000 0.901 48 V CB 2.212 33.788 31.823 -0.412 0.000 1.003 48 V HN 0.640 nan 8.190 nan 0.000 0.425 49 D N 4.328 124.721 120.400 -0.010 0.000 2.256 49 D HA 0.677 5.321 4.640 0.007 0.000 0.240 49 D C -0.580 175.801 176.300 0.135 0.000 1.062 49 D CA -0.045 54.013 54.000 0.098 0.000 0.832 49 D CB 1.711 42.548 40.800 0.062 0.000 1.135 49 D HN 0.299 nan 8.370 nan 0.000 0.484 50 L N 0.958 122.322 121.223 0.235 0.000 2.333 50 L HA 0.703 5.047 4.340 0.007 0.000 0.269 50 L C -0.513 176.478 176.870 0.202 0.000 1.010 50 L CA -1.269 53.719 54.840 0.247 0.000 0.818 50 L CB 1.974 44.239 42.059 0.344 0.000 1.306 50 L HN -0.023 nan 8.230 nan 0.000 0.430 51 V N 2.172 122.178 119.914 0.153 0.000 2.444 51 V HA 0.545 4.669 4.120 0.007 0.000 0.294 51 V C -1.000 175.156 176.094 0.103 0.000 1.022 51 V CA -0.466 61.839 62.300 0.009 0.000 0.850 51 V CB 1.298 33.096 31.823 -0.042 0.000 0.992 51 V HN 0.724 nan 8.190 nan 0.000 0.426 55 Q N 3.419 123.033 119.800 -0.309 0.000 2.295 55 Q HA 0.178 4.523 4.340 0.007 0.000 0.259 55 Q C -0.906 175.007 176.000 -0.146 0.000 0.976 55 Q CA 0.166 55.854 55.803 -0.193 0.000 0.923 55 Q CB 0.820 29.473 28.738 -0.143 0.000 1.185 55 Q HN 0.444 nan 8.270 nan 0.000 0.410 56 Q N 4.062 123.860 119.800 -0.003 0.000 2.333 56 Q HA 0.538 4.883 4.340 0.007 0.000 0.267 56 Q C -1.083 175.074 176.000 0.262 0.000 1.012 56 Q CA -0.594 55.318 55.803 0.182 0.000 0.824 56 Q CB 2.280 31.237 28.738 0.365 0.000 1.290 56 Q HN 0.472 nan 8.270 nan 0.000 0.449 57 R N 2.089 122.744 120.500 0.258 0.000 2.628 57 R HA 0.642 4.987 4.340 0.007 0.000 0.288 57 R C -1.349 175.147 176.300 0.326 0.000 0.980 57 R CA -0.701 55.473 56.100 0.123 0.000 0.891 57 R CB 1.704 32.002 30.300 -0.002 0.000 1.188 57 R HN 0.761 nan 8.270 nan 0.000 0.450 58 W N 0.808 122.123 121.300 0.024 0.000 3.025 58 W HA 0.604 5.268 4.660 0.007 0.000 0.343 58 W C -1.667 174.845 176.519 -0.012 0.000 1.246 58 W CA -1.128 56.235 57.345 0.029 0.000 1.178 58 W CB 1.236 30.761 29.460 0.108 0.000 1.463 58 W HN 0.282 nan 8.180 nan 0.000 0.578 59 K N 1.755 122.212 120.400 0.094 0.000 2.427 59 K HA 0.689 5.013 4.320 0.007 0.000 0.252 59 K C -1.843 174.753 176.600 -0.006 0.000 0.931 59 K CA -0.708 55.547 56.287 -0.053 0.000 0.793 59 K CB 1.651 34.111 32.500 -0.066 0.000 1.211 59 K HN 0.742 nan 8.250 nan 0.000 0.426 60 L N 4.197 125.372 121.223 -0.081 0.000 2.409 60 L HA 0.312 4.656 4.340 0.007 0.000 0.272 60 L C 0.653 177.459 176.870 -0.107 0.000 0.980 60 L CA -0.937 53.823 54.840 -0.134 0.000 0.826 60 L CB 1.804 43.725 42.059 -0.230 0.000 1.268 60 L HN 0.724 nan 8.230 nan 0.000 0.407 61 N N 0.691 119.340 118.700 -0.085 0.000 2.205 61 N HA -0.155 4.589 4.740 0.007 0.000 0.186 61 N C 1.724 177.226 175.510 -0.014 0.000 1.015 61 N CA 1.600 54.626 53.050 -0.041 0.000 0.862 61 N CB 0.029 38.504 38.487 -0.020 0.000 0.986 61 N HN 0.697 nan 8.380 nan 0.000 0.429 62 S N 0.303 115.981 115.700 -0.037 0.000 2.442 62 S HA -0.026 4.448 4.470 0.007 0.000 0.236 62 S C 1.684 176.319 174.600 0.057 0.000 1.007 62 S CA 0.619 58.823 58.200 0.008 0.000 0.965 62 S CB -0.327 62.864 63.200 -0.015 0.000 0.773 62 S HN 0.260 nan 8.310 nan 0.000 0.504 63 L N 0.372 121.626 121.223 0.052 0.000 2.700 63 L HA 0.387 4.731 4.340 0.007 0.000 0.234 63 L C 0.371 177.395 176.870 0.255 0.000 1.156 63 L CA -0.165 54.770 54.840 0.159 0.000 0.946 63 L CB -0.253 41.865 42.059 0.098 0.000 1.216 63 L HN 0.241 nan 8.230 nan 0.000 0.493 64 M N 0.328 120.022 119.600 0.157 0.000 2.249 64 M HA 0.297 4.781 4.480 0.007 0.000 0.351 64 M C -0.745 175.737 176.300 0.304 0.000 1.180 64 M CA -0.102 55.260 55.300 0.104 0.000 1.127 64 M CB 0.968 33.573 32.600 0.009 0.000 1.546 64 M HN 0.141 nan 8.290 nan 0.000 0.461 65 W N 1.255 122.620 121.300 0.109 0.000 3.074 65 W HA 0.533 5.198 4.660 0.007 0.000 0.332 65 W C -1.918 174.727 176.519 0.210 0.000 1.253 65 W CA -0.956 56.483 57.345 0.156 0.000 1.180 65 W CB 0.575 30.084 29.460 0.082 0.000 1.445 65 W HN 0.405 nan 8.180 nan 0.000 0.573 66 D N 2.290 122.943 120.400 0.422 0.000 2.359 66 D HA 0.353 4.997 4.640 0.007 0.000 0.230 66 D C -1.554 174.973 176.300 0.377 0.000 1.118 66 D CA -2.507 51.636 54.000 0.239 0.000 0.844 66 D CB 2.061 42.965 40.800 0.173 0.000 1.059 66 D HN 0.052 nan 8.370 nan 0.000 0.493 67 P HA -0.118 nan 4.420 nan 0.000 0.217 67 P C 0.621 178.032 177.300 0.186 0.000 1.148 67 P CA 1.203 64.449 63.100 0.243 0.000 0.828 67 P CB 0.179 31.846 31.700 -0.055 0.000 0.783 68 N N -0.706 118.046 118.700 0.088 0.000 2.364 68 N HA -0.136 4.608 4.740 0.007 0.000 0.183 68 N C 1.461 176.977 175.510 0.010 0.000 1.022 68 N CA 0.581 53.654 53.050 0.038 0.000 0.883 68 N CB -0.237 38.258 38.487 0.012 0.000 0.965 68 N HN 0.337 nan 8.380 nan 0.000 0.438 69 E N -0.502 119.705 120.200 0.012 0.000 2.385 69 E HA -0.013 4.342 4.350 0.007 0.000 0.194 69 E C -0.394 175.916 176.600 -0.483 0.000 1.013 69 E CA 0.482 56.750 56.400 -0.221 0.000 0.866 69 E CB 0.390 29.938 29.700 -0.253 0.000 0.832 69 E HN 0.414 nan 8.360 nan 0.000 0.500 70 Y N -0.230 120.125 120.300 0.091 0.000 2.473 70 Y HA 0.309 4.864 4.550 0.008 0.000 0.345 70 Y C 0.659 176.583 175.900 0.040 0.000 0.932 70 Y CA -0.551 57.570 58.100 0.035 0.000 1.124 70 Y CB 1.210 39.651 38.460 -0.032 0.000 1.162 70 Y HN -0.011 nan 8.280 nan 0.000 0.629 71 G N 1.574 110.433 108.800 0.098 0.000 2.390 71 G HA2 -0.423 3.542 3.960 0.007 0.000 0.299 71 G HA3 -0.423 3.542 3.960 0.007 0.000 0.299 71 G C 0.429 175.383 174.900 0.091 0.000 1.002 71 G CA 0.879 46.022 45.100 0.071 0.000 0.979 71 G HN 0.865 nan 8.290 nan 0.000 0.513 72 N N -2.216 116.547 118.700 0.106 0.000 2.725 72 N HA -0.192 4.552 4.740 0.007 0.000 0.249 72 N C 0.471 176.063 175.510 0.136 0.000 1.103 72 N CA 0.966 54.071 53.050 0.091 0.000 0.707 72 N CB -0.778 37.735 38.487 0.044 0.000 1.043 72 N HN 0.737 nan 8.380 nan 0.000 0.553 73 I N 0.713 121.424 120.570 0.236 0.000 2.452 73 I HA -0.006 4.168 4.170 0.007 0.000 0.287 73 I C 1.823 178.232 176.117 0.487 0.000 1.079 73 I CA 0.341 61.827 61.300 0.310 0.000 1.387 73 I CB 0.791 38.936 38.000 0.242 0.000 1.404 73 I HN 0.251 nan 8.210 nan 0.000 0.522 74 T N 0.555 115.314 114.554 0.341 0.000 3.015 74 T HA 0.196 4.550 4.350 0.007 0.000 0.250 74 T C -0.006 174.952 174.700 0.431 0.000 1.057 74 T CA 0.079 62.324 62.100 0.241 0.000 1.066 74 T CB -0.149 68.773 68.868 0.089 0.000 0.959 74 T HN 0.729 nan 8.240 nan 0.000 0.488 75 D N 0.243 120.960 120.400 0.529 0.000 2.692 75 D HA 0.551 5.196 4.640 0.007 0.000 0.290 75 D C -1.038 175.533 176.300 0.452 0.000 1.281 75 D CA -1.145 53.137 54.000 0.470 0.000 0.804 75 D CB 0.684 41.586 40.800 0.170 0.000 1.331 75 D HN 0.298 nan 8.370 nan 0.000 0.432 76 F N -2.960 117.098 119.950 0.180 0.000 2.741 76 F HA 0.770 5.301 4.527 0.007 0.000 0.311 76 F C -1.481 174.337 175.800 0.030 0.000 1.149 76 F CA -1.302 56.728 58.000 0.050 0.000 0.930 76 F CB 1.350 40.318 39.000 -0.054 0.000 1.312 76 F HN 0.263 nan 8.300 nan 0.000 0.450 77 R N 0.914 121.528 120.500 0.191 0.000 2.407 77 R HA 0.748 5.093 4.340 0.007 0.000 0.303 77 R C -0.802 175.615 176.300 0.196 0.000 0.981 77 R CA -0.507 55.647 56.100 0.090 0.000 0.905 77 R CB 1.811 32.156 30.300 0.074 0.000 1.099 77 R HN 0.904 nan 8.270 nan 0.000 0.459 78 T N 0.277 114.894 114.554 0.106 0.000 2.868 78 T HA 0.284 4.639 4.350 0.007 0.000 0.306 78 T C -0.846 173.885 174.700 0.052 0.000 1.224 78 T CA -0.569 61.612 62.100 0.136 0.000 1.012 78 T CB 1.358 70.384 68.868 0.263 0.000 1.221 78 T HN 0.483 nan 8.240 nan 0.000 0.499 79 S N 1.658 117.382 115.700 0.040 0.000 2.552 79 S HA 0.350 4.824 4.470 0.007 0.000 0.289 79 S C 1.552 176.134 174.600 -0.030 0.000 1.304 79 S CA 0.208 58.414 58.200 0.011 0.000 1.063 79 S CB 0.246 63.450 63.200 0.007 0.000 0.848 79 S HN 0.883 nan 8.310 nan 0.000 0.499 80 A N 4.395 127.160 122.820 -0.093 0.000 2.168 80 A HA 0.236 4.561 4.320 0.007 0.000 0.215 80 A C 2.130 179.628 177.584 -0.144 0.000 1.152 80 A CA 1.271 53.160 52.037 -0.245 0.000 0.716 80 A CB -0.814 17.835 19.000 -0.583 0.000 0.794 80 A HN 1.146 nan 8.150 nan 0.000 0.465 81 A N -0.309 122.473 122.820 -0.062 0.000 2.119 81 A HA 0.011 4.336 4.320 0.007 0.000 0.216 81 A C 1.383 178.976 177.584 0.016 0.000 1.152 81 A CA 1.297 53.319 52.037 -0.024 0.000 0.708 81 A CB -0.197 18.798 19.000 -0.008 0.000 0.805 81 A HN 0.371 nan 8.150 nan 0.000 0.460 82 D N -0.240 120.175 120.400 0.025 0.000 2.347 82 D HA 0.138 4.782 4.640 0.007 0.000 0.213 82 D C 0.729 177.103 176.300 0.123 0.000 0.985 82 D CA 0.640 54.679 54.000 0.065 0.000 0.879 82 D CB 0.046 40.876 40.800 0.049 0.000 0.919 82 D HN 0.711 nan 8.370 nan 0.000 0.526 83 I N -4.600 116.034 120.570 0.108 0.000 3.002 83 I HA 0.502 4.676 4.170 0.007 0.000 0.310 83 I C -0.698 175.548 176.117 0.216 0.000 1.087 83 I CA -1.569 59.845 61.300 0.189 0.000 1.017 83 I CB 1.714 39.818 38.000 0.173 0.000 1.226 83 I HN -0.241 nan 8.210 nan 0.000 0.443 84 W N 3.971 125.383 121.300 0.186 0.000 2.216 84 W HA 0.541 5.206 4.660 0.008 0.000 0.326 84 W C -0.394 176.209 176.519 0.140 0.000 1.319 84 W CA 0.583 58.038 57.345 0.184 0.000 1.213 84 W CB 0.922 30.584 29.460 0.337 0.000 1.171 84 W HN 0.771 nan 8.180 nan 0.000 0.557 85 T N 5.094 119.027 114.554 -1.035 0.000 2.900 85 T HA 0.549 4.904 4.350 0.007 0.000 0.295 85 T C -2.586 171.008 174.700 -1.843 0.000 1.044 85 T CA -2.135 59.278 62.100 -1.145 0.000 0.995 85 T CB 1.728 70.267 68.868 -0.549 0.000 1.072 85 T HN 0.346 nan 8.240 nan 0.000 0.473 86 P HA 0.226 nan 4.420 nan 0.000 0.274 86 P C -0.466 176.594 177.300 -0.400 0.000 1.231 86 P CA -0.198 62.341 63.100 -0.935 0.000 0.790 86 P CB 0.610 31.965 31.700 -0.576 0.000 0.951 87 D N 2.159 122.500 120.400 -0.097 0.000 3.110 87 D HA 0.086 4.730 4.640 0.007 0.000 0.254 87 D C 0.166 176.566 176.300 0.166 0.000 1.283 87 D CA -0.393 53.643 54.000 0.061 0.000 0.944 87 D CB -0.377 40.527 40.800 0.174 0.000 1.066 87 D HN 0.055 nan 8.370 nan 0.000 0.496 88 I N 1.336 121.980 120.570 0.125 0.000 2.598 88 I HA 0.113 4.288 4.170 0.007 0.000 0.284 88 I C 0.670 176.947 176.117 0.265 0.000 1.140 88 I CA 0.096 61.521 61.300 0.208 0.000 1.420 88 I CB 0.100 38.197 38.000 0.162 0.000 1.387 88 I HN 0.020 nan 8.210 nan 0.000 0.553 89 T N 4.708 119.468 114.554 0.343 0.000 2.900 89 T HA 0.651 5.005 4.350 0.007 0.000 0.295 89 T C -0.067 174.795 174.700 0.269 0.000 1.044 89 T CA -0.661 61.624 62.100 0.308 0.000 0.995 89 T CB 2.043 71.087 68.868 0.294 0.000 1.072 89 T HN 0.693 nan 8.240 nan 0.000 0.473 90 A N 1.567 124.440 122.820 0.087 0.000 2.409 90 A HA 0.442 4.767 4.320 0.007 0.000 0.267 90 A C 0.319 177.926 177.584 0.039 0.000 1.127 90 A CA -0.239 51.600 52.037 -0.329 0.000 0.795 90 A CB -0.161 18.605 19.000 -0.391 0.000 1.061 90 A HN 0.887 nan 8.150 nan 0.000 0.502 91 Y N 1.708 121.921 120.300 -0.144 0.000 2.571 91 Y HA -0.020 4.534 4.550 0.007 0.000 0.294 91 Y C 1.711 177.630 175.900 0.031 0.000 1.141 91 Y CA 0.959 59.090 58.100 0.052 0.000 1.308 91 Y CB -0.107 38.388 38.460 0.058 0.000 1.002 91 Y HN 0.725 nan 8.280 nan 0.000 0.551 92 S N -1.534 114.228 115.700 0.105 0.000 2.835 92 S HA 0.236 4.711 4.470 0.007 0.000 0.248 92 S C 0.151 174.818 174.600 0.112 0.000 1.070 92 S CA -0.563 57.701 58.200 0.107 0.000 1.090 92 S CB -0.449 62.828 63.200 0.128 0.000 0.978 92 S HN 0.141 nan 8.310 nan 0.000 0.510 93 S N 1.263 117.004 115.700 0.068 0.000 2.593 93 S HA 0.436 4.911 4.470 0.007 0.000 0.269 93 S C 0.995 175.632 174.600 0.061 0.000 1.334 93 S CA 0.268 58.520 58.200 0.087 0.000 1.015 93 S CB 0.978 64.206 63.200 0.048 0.000 0.912 93 S HN 0.633 nan 8.310 nan 0.000 0.541 94 T N -1.793 112.797 114.554 0.060 0.000 3.003 94 T HA 0.379 4.734 4.350 0.007 0.000 0.261 94 T C 0.363 175.072 174.700 0.016 0.000 1.003 94 T CA -0.519 61.598 62.100 0.028 0.000 0.917 94 T CB 0.011 68.889 68.868 0.018 0.000 1.084 94 T HN 0.520 nan 8.240 nan 0.000 0.522 95 R N 1.507 122.022 120.500 0.024 0.000 2.771 95 R HA 0.539 4.884 4.340 0.007 0.000 0.274 95 R C -3.274 173.032 176.300 0.010 0.000 0.987 95 R CA -2.159 53.950 56.100 0.014 0.000 0.908 95 R CB 0.818 31.131 30.300 0.022 0.000 1.213 95 R HN 0.075 nan 8.270 nan 0.000 0.468 96 P HA 0.060 nan 4.420 nan 0.000 0.267 96 P C -0.072 177.233 177.300 0.009 0.000 1.209 96 P CA -0.298 62.795 63.100 -0.012 0.000 0.763 96 P CB 0.387 32.074 31.700 -0.020 0.000 0.816 97 V N 4.476 124.404 119.914 0.024 0.000 2.644 97 V HA -0.112 4.012 4.120 0.007 0.000 0.305 97 V C 0.899 177.001 176.094 0.012 0.000 1.053 97 V CA 0.637 62.962 62.300 0.042 0.000 1.186 97 V CB -0.305 31.565 31.823 0.080 0.000 0.895 97 V HN 0.530 nan 8.190 nan 0.000 0.490 98 Q N 3.250 123.048 119.800 -0.003 0.000 2.296 98 Q HA 0.411 4.755 4.340 0.007 0.000 0.257 98 Q C -0.744 175.229 176.000 -0.046 0.000 0.942 98 Q CA -0.509 55.282 55.803 -0.021 0.000 0.939 98 Q CB 1.821 30.545 28.738 -0.023 0.000 1.198 98 Q HN 0.633 nan 8.270 nan 0.000 0.429 99 V N 5.200 125.092 119.914 -0.036 0.000 2.461 99 V HA 0.072 4.196 4.120 0.007 0.000 0.275 99 V C 0.849 176.910 176.094 -0.055 0.000 1.047 99 V CA 0.094 62.364 62.300 -0.049 0.000 0.955 99 V CB 0.798 32.612 31.823 -0.014 0.000 0.988 99 V HN 0.801 nan 8.190 nan 0.000 0.471 100 L N 3.515 124.689 121.223 -0.083 0.000 2.590 100 L HA 0.211 4.556 4.340 0.007 0.000 0.227 100 L C 1.022 177.852 176.870 -0.066 0.000 1.099 100 L CA 0.259 55.053 54.840 -0.077 0.000 0.872 100 L CB 0.290 42.288 42.059 -0.101 0.000 1.088 100 L HN 0.770 nan 8.230 nan 0.000 0.479 101 S N -1.000 114.659 115.700 -0.067 0.000 2.648 101 S HA 0.702 5.176 4.470 0.007 0.000 0.305 101 S C -2.675 171.916 174.600 -0.014 0.000 1.094 101 S CA -1.391 56.778 58.200 -0.052 0.000 0.983 101 S CB 1.486 64.636 63.200 -0.082 0.000 1.101 101 S HN -0.199 nan 8.310 nan 0.000 0.514 102 P HA 0.202 nan 4.420 nan 0.000 0.269 102 P C -0.776 176.586 177.300 0.104 0.000 1.209 102 P CA -0.249 62.876 63.100 0.042 0.000 0.776 102 P CB 0.219 31.940 31.700 0.035 0.000 0.876 103 Q N 2.257 122.140 119.800 0.138 0.000 3.027 103 Q HA 0.302 4.646 4.340 0.007 0.000 0.260 103 Q C -0.266 175.857 176.000 0.206 0.000 1.379 103 Q CA 0.259 56.219 55.803 0.261 0.000 1.038 103 Q CB -0.342 28.499 28.738 0.172 0.000 1.578 103 Q HN 0.479 nan 8.270 nan 0.000 0.571 104 I N 0.370 121.099 120.570 0.265 0.000 2.545 104 I HA 0.593 4.768 4.170 0.007 0.000 0.292 104 I C -0.307 175.950 176.117 0.232 0.000 1.040 104 I CA -0.927 60.465 61.300 0.154 0.000 1.068 104 I CB 2.068 40.125 38.000 0.095 0.000 1.251 104 I HN 0.221 nan 8.210 nan 0.000 0.424 105 A N 5.359 128.232 122.820 0.088 0.000 2.322 105 A HA 0.899 5.224 4.320 0.007 0.000 0.327 105 A C -0.913 176.643 177.584 -0.047 0.000 1.134 105 A CA -0.614 51.462 52.037 0.066 0.000 0.831 105 A CB 1.596 20.534 19.000 -0.104 0.000 1.288 105 A HN 0.415 nan 8.150 nan 0.000 0.472 106 V N 1.192 121.045 119.914 -0.102 0.000 2.384 106 V HA 0.445 4.570 4.120 0.007 0.000 0.287 106 V C -0.533 175.386 176.094 -0.292 0.000 1.020 106 V CA -0.431 61.766 62.300 -0.172 0.000 0.850 106 V CB 1.297 33.059 31.823 -0.101 0.000 0.987 106 V HN 0.607 nan 8.190 nan 0.000 0.436 107 V N 4.026 123.665 119.914 -0.458 0.000 2.398 107 V HA 0.524 4.649 4.120 0.007 0.000 0.286 107 V C 0.319 176.278 176.094 -0.226 0.000 1.026 107 V CA -0.298 61.727 62.300 -0.458 0.000 0.868 107 V CB 1.832 33.243 31.823 -0.686 0.000 0.982 107 V HN 0.912 nan 8.190 nan 0.000 0.443 108 T N 3.112 117.553 114.554 -0.189 0.000 2.925 108 T HA 0.297 4.651 4.350 0.007 0.000 0.285 108 T C 1.281 175.605 174.700 -0.627 0.000 1.021 108 T CA -0.257 61.704 62.100 -0.232 0.000 1.042 108 T CB 0.952 69.661 68.868 -0.264 0.000 1.037 108 T HN 0.915 nan 8.240 nan 0.000 0.481 109 H N 1.753 120.155 119.070 -1.112 0.000 2.492 109 H HA -0.117 4.444 4.556 0.007 0.000 0.296 109 H C 1.060 175.893 175.328 -0.825 0.000 1.095 109 H CA 1.696 56.659 56.048 -1.809 0.000 1.281 109 H CB -0.215 28.637 29.762 -1.517 0.000 1.374 109 H HN 0.653 nan 8.280 nan 0.000 0.545 110 D N -0.140 119.653 120.400 -1.012 0.000 2.349 110 D HA 0.063 4.707 4.640 0.007 0.000 0.224 110 D C 1.578 177.670 176.300 -0.346 0.000 1.029 110 D CA 0.790 54.438 54.000 -0.587 0.000 0.879 110 D CB -0.489 39.987 40.800 -0.540 0.000 0.906 110 D HN 0.606 nan 8.370 nan 0.000 0.528 111 G N 0.439 109.044 108.800 -0.326 0.000 2.175 111 G HA2 -0.278 3.687 3.960 0.007 0.000 0.244 111 G HA3 -0.278 3.687 3.960 0.007 0.000 0.244 111 G C 0.328 175.096 174.900 -0.221 0.000 0.982 111 G CA 0.342 45.332 45.100 -0.184 0.000 0.641 111 G HN 0.768 nan 8.290 nan 0.000 0.527 112 S N -0.607 114.925 115.700 -0.281 0.000 2.580 112 S HA 0.717 5.191 4.470 0.007 0.000 0.274 112 S C -0.006 174.349 174.600 -0.408 0.000 1.329 112 S CA -0.152 57.859 58.200 -0.315 0.000 1.036 112 S CB 2.640 65.682 63.200 -0.264 0.000 0.919 112 S HN 1.111 nan 8.310 nan 0.000 0.515 113 V N 3.889 123.424 119.914 -0.631 0.000 2.656 113 V HA 0.538 4.662 4.120 0.007 0.000 0.307 113 V C -0.316 175.350 176.094 -0.713 0.000 1.051 113 V CA -0.694 61.137 62.300 -0.781 0.000 0.893 113 V CB 1.730 32.805 31.823 -1.246 0.000 0.999 113 V HN 1.026 nan 8.190 nan 0.000 0.426 114 M N 5.516 124.873 119.600 -0.404 0.000 2.253 114 M HA 0.639 5.124 4.480 0.007 0.000 0.314 114 M C -2.328 173.959 176.300 -0.022 0.000 1.019 114 M CA -0.571 54.609 55.300 -0.200 0.000 0.932 114 M CB 1.678 34.198 32.600 -0.133 0.000 1.606 114 M HN 0.696 nan 8.290 nan 0.000 0.430 115 F N 6.938 126.827 119.950 -0.101 0.000 2.562 115 F HA 0.571 5.103 4.527 0.008 0.000 0.319 115 F C -1.708 174.096 175.800 0.008 0.000 1.154 115 F CA -0.923 57.075 58.000 -0.004 0.000 0.931 115 F CB 1.163 40.242 39.000 0.132 0.000 1.198 115 F HN 0.489 nan 8.300 nan 0.000 0.444 116 I N 8.480 128.847 120.570 -0.338 0.000 2.697 116 I HA 0.268 4.442 4.170 0.007 0.000 0.279 116 I C -2.349 173.471 176.117 -0.494 0.000 1.171 116 I CA -1.654 59.432 61.300 -0.358 0.000 1.135 116 I CB 0.736 38.631 38.000 -0.175 0.000 1.445 116 I HN 0.333 nan 8.210 nan 0.000 0.541 117 P HA 0.244 nan 4.420 nan 0.000 0.276 117 P C -0.412 176.709 177.300 -0.299 0.000 1.230 117 P CA -0.165 62.620 63.100 -0.525 0.000 0.776 117 P CB 1.528 32.888 31.700 -0.567 0.000 0.888 118 A N 4.176 126.859 122.820 -0.229 0.000 2.289 118 A HA 0.452 4.776 4.320 0.007 0.000 0.298 118 A C 0.017 177.447 177.584 -0.256 0.000 1.208 118 A CA -0.314 51.593 52.037 -0.218 0.000 0.845 118 A CB 0.263 19.168 19.000 -0.157 0.000 1.125 118 A HN 0.599 nan 8.150 nan 0.000 0.517 119 Q N 1.099 120.644 119.800 -0.425 0.000 2.451 119 Q HA 0.565 4.909 4.340 0.007 0.000 0.281 119 Q C -0.749 174.969 176.000 -0.471 0.000 1.099 119 Q CA -0.889 54.664 55.803 -0.416 0.000 0.806 119 Q CB 2.572 31.075 28.738 -0.393 0.000 1.419 119 Q HN 0.727 nan 8.270 nan 0.000 0.427 120 R N 1.595 121.961 120.500 -0.223 0.000 2.310 120 R HA 0.494 4.838 4.340 0.007 0.000 0.324 120 R C -1.707 174.601 176.300 0.013 0.000 0.955 120 R CA -0.608 55.431 56.100 -0.101 0.000 0.830 120 R CB 0.805 31.076 30.300 -0.048 0.000 1.154 120 R HN 0.598 nan 8.270 nan 0.000 0.458 121 L N 2.603 123.912 121.223 0.144 0.000 2.341 121 L HA 0.423 4.767 4.340 0.007 0.000 0.278 121 L C -0.933 176.102 176.870 0.274 0.000 1.005 121 L CA 0.044 55.041 54.840 0.262 0.000 0.818 121 L CB 2.191 44.535 42.059 0.474 0.000 1.259 121 L HN 0.482 nan 8.230 nan 0.000 0.418 122 S N 4.836 120.666 115.700 0.217 0.000 2.520 122 S HA 0.692 5.167 4.470 0.007 0.000 0.324 122 S C -0.833 173.894 174.600 0.212 0.000 1.069 122 S CA -0.508 57.790 58.200 0.163 0.000 1.121 122 S CB -0.175 63.071 63.200 0.077 0.000 0.971 122 S HN 0.471 nan 8.310 nan 0.000 0.463 123 F N 2.157 122.118 119.950 0.018 0.000 2.640 123 F HA 0.700 5.233 4.527 0.011 0.000 0.324 123 F C -0.617 175.185 175.800 0.003 0.000 1.077 123 F CA -1.649 56.351 58.000 0.000 0.000 0.965 123 F CB 0.872 39.859 39.000 -0.022 0.000 1.351 123 F HN 0.259 nan 8.300 nan 0.000 0.487 124 M N 2.882 122.475 119.600 -0.012 0.000 2.307 124 M HA 0.342 4.827 4.480 0.007 0.000 0.346 124 M C -0.781 175.397 176.300 -0.204 0.000 1.552 124 M CA 0.197 55.444 55.300 -0.088 0.000 1.116 124 M CB 0.259 32.882 32.600 0.038 0.000 1.889 124 M HN 0.743 nan 8.290 nan 0.000 0.460 125 c N 3.987 122.421 118.600 -0.276 0.000 3.050 125 c HA 0.251 4.826 4.570 0.007 0.000 0.416 125 c C -1.215 172.794 174.090 -0.136 0.000 0.994 125 c CA -1.026 55.165 56.329 -0.231 0.000 1.222 125 c CB 1.183 43.388 42.510 -0.508 0.000 1.612 125 c HN 0.881 nan 8.230 nan 0.000 0.550 126 D N 6.966 127.324 120.400 -0.069 0.000 2.336 126 D HA 0.346 4.990 4.640 0.007 0.000 0.249 126 D C -1.135 175.125 176.300 -0.066 0.000 1.213 126 D CA -1.713 52.253 54.000 -0.057 0.000 0.870 126 D CB 1.540 42.316 40.800 -0.039 0.000 1.076 126 D HN 0.544 nan 8.370 nan 0.000 0.483 127 P HA 0.019 nan 4.420 nan 0.000 0.249 127 P C 0.013 177.251 177.300 -0.104 0.000 1.229 127 P CA -0.146 62.899 63.100 -0.092 0.000 0.788 127 P CB -0.063 31.611 31.700 -0.043 0.000 1.072 128 T N 1.237 115.749 114.554 -0.070 0.000 2.709 128 T HA 0.235 4.589 4.350 0.007 0.000 0.269 128 T C 1.471 176.123 174.700 -0.080 0.000 1.008 128 T CA 1.786 63.852 62.100 -0.057 0.000 1.194 128 T CB -0.582 68.261 68.868 -0.041 0.000 0.986 128 T HN 0.424 nan 8.240 nan 0.000 0.508 129 G N 2.334 111.092 108.800 -0.071 0.000 2.179 129 G HA2 -0.270 3.695 3.960 0.007 0.000 0.220 129 G HA3 -0.270 3.695 3.960 0.007 0.000 0.220 129 G C 1.034 175.869 174.900 -0.108 0.000 0.990 129 G CA 0.141 45.194 45.100 -0.079 0.000 0.646 129 G HN 0.703 nan 8.290 nan 0.000 0.517 130 V N 1.880 121.717 119.914 -0.128 0.000 2.407 130 V HA -0.087 4.038 4.120 0.007 0.000 0.248 130 V C 2.431 178.521 176.094 -0.007 0.000 1.055 130 V CA 3.048 65.264 62.300 -0.140 0.000 1.049 130 V CB -0.182 31.577 31.823 -0.107 0.000 0.662 130 V HN 0.669 nan 8.190 nan 0.000 0.455 131 D N -0.060 120.349 120.400 0.015 0.000 2.355 131 D HA -0.020 4.625 4.640 0.007 0.000 0.218 131 D C 1.196 177.501 176.300 0.007 0.000 1.004 131 D CA 0.778 54.797 54.000 0.031 0.000 0.880 131 D CB -0.158 40.661 40.800 0.032 0.000 0.911 131 D HN 0.619 nan 8.370 nan 0.000 0.528 132 S N -0.162 115.529 115.700 -0.014 0.000 2.669 132 S HA 0.153 4.627 4.470 0.007 0.000 0.270 132 S C 1.089 175.681 174.600 -0.015 0.000 1.225 132 S CA -0.530 57.660 58.200 -0.017 0.000 0.991 132 S CB 2.415 65.598 63.200 -0.028 0.000 0.987 132 S HN -0.128 nan 8.310 nan 0.000 0.552 133 E N 0.632 120.825 120.200 -0.012 0.000 2.077 133 E HA -0.106 4.249 4.350 0.007 0.000 0.193 133 E C 1.627 178.218 176.600 -0.015 0.000 0.989 133 E CA 1.670 58.065 56.400 -0.009 0.000 0.800 133 E CB -0.307 29.388 29.700 -0.007 0.000 0.746 133 E HN 0.787 nan 8.360 nan 0.000 0.452 134 E N -0.485 119.700 120.200 -0.024 0.000 2.208 134 E HA 0.168 4.523 4.350 0.007 0.000 0.193 134 E C 0.988 177.557 176.600 -0.051 0.000 0.988 134 E CA 0.684 57.065 56.400 -0.032 0.000 0.828 134 E CB -0.230 29.450 29.700 -0.033 0.000 0.763 134 E HN 0.343 nan 8.360 nan 0.000 0.478 135 G N -0.313 108.446 108.800 -0.069 0.000 2.698 135 G HA2 -0.255 3.710 3.960 0.007 0.000 0.233 135 G HA3 -0.255 3.710 3.960 0.007 0.000 0.233 135 G C -0.538 174.245 174.900 -0.195 0.000 1.352 135 G CA -0.303 44.718 45.100 -0.132 0.000 0.879 135 G HN 0.352 nan 8.290 nan 0.000 0.567 136 V N -0.341 119.355 119.914 -0.363 0.000 2.864 136 V HA 0.848 4.973 4.120 0.007 0.000 0.314 136 V C 0.319 176.230 176.094 -0.304 0.000 1.073 136 V CA 0.277 62.365 62.300 -0.353 0.000 0.956 136 V CB 2.277 33.843 31.823 -0.427 0.000 1.023 136 V HN 1.340 nan 8.190 nan 0.000 0.435 137 T N 3.962 118.437 114.554 -0.131 0.000 2.797 137 T HA 0.574 4.928 4.350 0.007 0.000 0.279 137 T C -0.876 173.864 174.700 0.067 0.000 0.991 137 T CA -0.231 61.865 62.100 -0.006 0.000 0.979 137 T CB 0.900 69.769 68.868 0.003 0.000 0.943 137 T HN 0.777 nan 8.240 nan 0.000 0.444 138 c N 2.594 121.311 118.600 0.195 0.000 2.797 138 c HA 0.941 5.515 4.570 0.007 0.000 0.306 138 c C -0.094 174.141 174.090 0.242 0.000 1.207 138 c CA -0.575 55.913 56.329 0.264 0.000 1.507 138 c CB 1.048 43.803 42.510 0.409 0.000 2.028 138 c HN 1.068 nan 8.230 nan 0.000 0.475 139 A N 1.665 124.614 122.820 0.214 0.000 2.435 139 A HA 0.909 5.234 4.320 0.007 0.000 0.304 139 A C -1.401 176.178 177.584 -0.009 0.000 1.064 139 A CA -0.503 51.568 52.037 0.057 0.000 0.727 139 A CB 1.659 20.673 19.000 0.025 0.000 1.284 139 A HN 1.297 nan 8.150 nan 0.000 0.415 140 V N 1.856 121.614 119.914 -0.259 0.000 2.733 140 V HA 0.518 4.642 4.120 0.007 0.000 0.306 140 V C -0.979 174.854 176.094 -0.435 0.000 1.084 140 V CA -0.704 61.337 62.300 -0.432 0.000 0.905 140 V CB 1.870 33.150 31.823 -0.905 0.000 1.010 140 V HN 0.913 nan 8.190 nan 0.000 0.424 141 K N 5.722 125.892 120.400 -0.383 0.000 2.172 141 K HA 0.587 4.912 4.320 0.007 0.000 0.276 141 K C -1.459 174.735 176.600 -0.676 0.000 1.013 141 K CA -0.041 56.023 56.287 -0.371 0.000 0.913 141 K CB 1.266 33.621 32.500 -0.241 0.000 1.055 141 K HN 0.554 nan 8.250 nan 0.000 0.461 142 F N 0.654 120.410 119.950 -0.324 0.000 2.507 142 F HA 0.613 5.144 4.527 0.007 0.000 0.325 142 F C 0.681 176.330 175.800 -0.253 0.000 1.116 142 F CA -0.399 57.474 58.000 -0.211 0.000 0.930 142 F CB 2.457 41.503 39.000 0.077 0.000 1.146 142 F HN 0.630 nan 8.300 nan 0.000 0.447 143 G N 0.452 109.226 108.800 -0.042 0.000 2.466 143 G HA2 0.371 4.335 3.960 0.007 0.000 0.291 143 G HA3 0.371 4.335 3.960 0.007 0.000 0.291 143 G C -1.532 173.589 174.900 0.368 0.000 1.460 143 G CA -0.941 44.211 45.100 0.087 0.000 0.791 143 G HN 0.620 nan 8.290 nan 0.000 0.505 144 S N -0.484 115.448 115.700 0.387 0.000 2.560 144 S HA 0.104 4.578 4.470 0.007 0.000 0.284 144 S C 0.970 175.910 174.600 0.566 0.000 1.327 144 S CA 0.170 58.636 58.200 0.445 0.000 1.055 144 S CB 0.319 63.762 63.200 0.405 0.000 0.868 144 S HN 0.633 nan 8.310 nan 0.000 0.506 145 W N 4.125 125.582 121.300 0.261 0.000 2.539 145 W HA 0.038 4.703 4.660 0.008 0.000 0.281 145 W C 1.335 177.903 176.519 0.082 0.000 1.220 145 W CA 1.164 58.569 57.345 0.100 0.000 1.332 145 W CB 0.094 29.576 29.460 0.037 0.000 1.095 145 W HN 0.734 nan 8.180 nan 0.000 0.571 146 V N -3.138 116.902 119.914 0.211 0.000 3.612 146 V HA 0.258 4.382 4.120 0.007 0.000 0.268 146 V C -0.421 175.682 176.094 0.015 0.000 1.365 146 V CA -0.051 62.266 62.300 0.029 0.000 1.044 146 V CB -0.819 30.936 31.823 -0.113 0.000 0.820 146 V HN -0.041 nan 8.190 nan 0.000 0.444 147 Y N 2.825 123.244 120.300 0.200 0.000 2.328 147 Y HA 0.687 5.241 4.550 0.007 0.000 0.337 147 Y C 1.161 176.841 175.900 -0.368 0.000 1.008 147 Y CA 0.062 58.160 58.100 -0.002 0.000 1.129 147 Y CB 1.502 39.997 38.460 0.058 0.000 1.185 147 Y HN 0.309 nan 8.280 nan 0.000 0.476 148 S N 1.114 116.484 115.700 -0.551 0.000 2.641 148 S HA 0.264 4.739 4.470 0.007 0.000 0.261 148 S C 1.611 175.959 174.600 -0.421 0.000 1.257 148 S CA -0.233 57.386 58.200 -0.968 0.000 0.983 148 S CB 0.819 63.596 63.200 -0.705 0.000 0.990 148 S HN 0.908 nan 8.310 nan 0.000 0.572 149 G N -0.091 108.414 108.800 -0.490 0.000 2.450 149 G HA2 -0.118 3.846 3.960 0.007 0.000 0.220 149 G HA3 -0.118 3.846 3.960 0.007 0.000 0.220 149 G C 0.836 175.554 174.900 -0.304 0.000 1.130 149 G CA 0.622 45.484 45.100 -0.397 0.000 0.760 149 G HN 0.638 nan 8.290 nan 0.000 0.557 150 F N 0.805 120.709 119.950 -0.077 0.000 2.502 150 F HA 0.177 4.708 4.527 0.008 0.000 0.298 150 F C 2.467 178.249 175.800 -0.031 0.000 1.111 150 F CA 1.025 59.000 58.000 -0.042 0.000 1.445 150 F CB 0.022 39.001 39.000 -0.035 0.000 1.081 150 F HN 0.211 nan 8.300 nan 0.000 0.558 151 E N -0.408 119.861 120.200 0.114 0.000 2.228 151 E HA 0.286 4.641 4.350 0.007 0.000 0.197 151 E C 0.195 176.779 176.600 -0.027 0.000 0.909 151 E CA 0.401 56.846 56.400 0.074 0.000 0.911 151 E CB 0.633 30.468 29.700 0.225 0.000 0.887 151 E HN 0.117 nan 8.360 nan 0.000 0.481 152 I N 1.630 122.191 120.570 -0.016 0.000 2.439 152 I HA 0.255 4.429 4.170 0.007 0.000 0.285 152 I C -1.063 175.047 176.117 -0.012 0.000 1.021 152 I CA -0.866 60.420 61.300 -0.023 0.000 1.091 152 I CB 1.713 39.717 38.000 0.006 0.000 1.242 152 I HN -0.028 nan 8.210 nan 0.000 0.439 153 D N 6.634 127.032 120.400 -0.004 0.000 2.217 153 D HA 0.648 5.292 4.640 0.007 0.000 0.248 153 D C -0.985 175.331 176.300 0.027 0.000 1.008 153 D CA -0.095 53.904 54.000 -0.002 0.000 0.914 153 D CB 1.530 42.328 40.800 -0.003 0.000 1.182 153 D HN 0.278 nan 8.370 nan 0.000 0.451 154 L N 1.923 123.164 121.223 0.030 0.000 2.354 154 L HA 0.583 4.927 4.340 0.007 0.000 0.269 154 L C -0.019 176.873 176.870 0.036 0.000 1.005 154 L CA -0.881 53.986 54.840 0.044 0.000 0.819 154 L CB 1.953 44.047 42.059 0.058 0.000 1.311 154 L HN 0.274 nan 8.230 nan 0.000 0.423 155 K N 0.702 121.124 120.400 0.037 0.000 2.527 155 K HA 0.650 4.975 4.320 0.007 0.000 0.260 155 K C -1.244 175.371 176.600 0.024 0.000 0.937 155 K CA -0.447 55.858 56.287 0.029 0.000 0.826 155 K CB 2.510 35.026 32.500 0.027 0.000 1.359 155 K HN 0.738 nan 8.250 nan 0.000 0.434 156 T N -1.273 113.294 114.554 0.022 0.000 2.924 156 T HA 0.345 4.700 4.350 0.007 0.000 0.291 156 T C 0.068 174.774 174.700 0.011 0.000 1.045 156 T CA -0.708 61.401 62.100 0.016 0.000 1.015 156 T CB 1.466 70.354 68.868 0.033 0.000 1.103 156 T HN 0.473 nan 8.240 nan 0.000 0.496 157 D N 0.278 120.680 120.400 0.004 0.000 2.271 157 D HA 0.153 4.797 4.640 0.007 0.000 0.206 157 D C 0.656 176.960 176.300 0.007 0.000 0.967 157 D CA 0.917 54.918 54.000 0.002 0.000 0.867 157 D CB 0.671 41.468 40.800 -0.006 0.000 0.960 157 D HN 0.684 nan 8.370 nan 0.000 0.509 158 T N -0.725 113.837 114.554 0.012 0.000 2.889 158 T HA 0.142 4.496 4.350 0.007 0.000 0.315 158 T C -0.836 173.878 174.700 0.024 0.000 1.291 158 T CA -0.623 61.486 62.100 0.016 0.000 1.028 158 T CB 1.785 70.661 68.868 0.014 0.000 1.235 158 T HN -0.399 nan 8.240 nan 0.000 0.491 159 D N 1.372 121.785 120.400 0.021 0.000 2.355 159 D HA 0.109 4.754 4.640 0.007 0.000 0.218 159 D C 0.324 176.637 176.300 0.022 0.000 1.004 159 D CA 0.678 54.692 54.000 0.023 0.000 0.880 159 D CB 0.418 41.228 40.800 0.017 0.000 0.911 159 D HN 0.359 nan 8.370 nan 0.000 0.528 160 Q N 0.863 120.675 119.800 0.021 0.000 2.322 160 Q HA 0.221 4.566 4.340 0.007 0.000 0.256 160 Q C -0.177 175.840 176.000 0.029 0.000 0.960 160 Q CA -0.417 55.397 55.803 0.018 0.000 0.934 160 Q CB 2.089 30.835 28.738 0.014 0.000 1.200 160 Q HN -0.051 nan 8.270 nan 0.000 0.435 161 V N 2.354 122.286 119.914 0.029 0.000 2.872 161 V HA -0.087 4.037 4.120 0.007 0.000 0.307 161 V C 0.499 176.622 176.094 0.048 0.000 1.072 161 V CA -0.060 62.269 62.300 0.048 0.000 1.148 161 V CB 0.757 32.594 31.823 0.023 0.000 0.954 161 V HN 0.641 nan 8.190 nan 0.000 0.490 162 D N 3.157 123.597 120.400 0.066 0.000 2.339 162 D HA 0.220 4.864 4.640 0.007 0.000 0.256 162 D C 0.375 176.726 176.300 0.085 0.000 1.214 162 D CA 0.207 54.245 54.000 0.062 0.000 0.877 162 D CB 0.714 41.547 40.800 0.055 0.000 1.111 162 D HN 0.434 nan 8.370 nan 0.000 0.478 163 L N 2.812 124.080 121.223 0.075 0.000 2.808 163 L HA 0.061 4.405 4.340 0.007 0.000 0.246 163 L C 1.913 178.859 176.870 0.126 0.000 1.153 163 L CA -0.053 54.849 54.840 0.104 0.000 0.956 163 L CB 0.115 42.196 42.059 0.035 0.000 1.270 163 L HN 0.376 nan 8.230 nan 0.000 0.528 164 S N -1.962 113.794 115.700 0.093 0.000 2.507 164 S HA -0.048 4.426 4.470 0.007 0.000 0.235 164 S C 1.470 176.127 174.600 0.095 0.000 0.988 164 S CA 0.844 59.092 58.200 0.081 0.000 0.944 164 S CB -0.003 63.230 63.200 0.054 0.000 0.762 164 S HN 0.283 nan 8.310 nan 0.000 0.526 165 S N -0.363 115.408 115.700 0.118 0.000 2.629 165 S HA 0.310 4.784 4.470 0.007 0.000 0.236 165 S C -0.237 174.445 174.600 0.137 0.000 1.010 165 S CA -0.719 57.543 58.200 0.104 0.000 0.981 165 S CB -0.167 63.076 63.200 0.071 0.000 0.919 165 S HN 0.631 nan 8.310 nan 0.000 0.514 166 Y N 2.965 123.314 120.300 0.081 0.000 2.632 166 Y HA 0.104 4.658 4.550 0.006 0.000 0.329 166 Y C 0.087 176.071 175.900 0.141 0.000 1.174 166 Y CA -0.744 57.419 58.100 0.104 0.000 1.469 166 Y CB 0.051 38.558 38.460 0.080 0.000 1.242 166 Y HN 0.274 nan 8.280 nan 0.000 0.540 167 Y N 6.760 126.758 120.300 -0.503 0.000 2.713 167 Y HA 0.169 4.722 4.550 0.005 0.000 0.341 167 Y C 0.999 176.821 175.900 -0.130 0.000 1.167 167 Y CA -0.326 57.599 58.100 -0.290 0.000 1.503 167 Y CB 0.349 38.615 38.460 -0.323 0.000 1.199 167 Y HN 0.813 nan 8.280 nan 0.000 0.525 168 A N 3.619 126.286 122.820 -0.254 0.000 1.908 168 A HA -0.158 4.166 4.320 0.007 0.000 0.218 168 A C 1.991 179.308 177.584 -0.444 0.000 1.181 168 A CA 1.932 53.839 52.037 -0.217 0.000 0.627 168 A CB -0.678 18.250 19.000 -0.122 0.000 0.818 168 A HN 0.673 nan 8.150 nan 0.000 0.445 169 S N 0.204 115.306 115.700 -0.996 0.000 2.743 169 S HA 0.190 4.665 4.470 0.007 0.000 0.230 169 S C 0.713 174.905 174.600 -0.680 0.000 0.950 169 S CA 0.300 58.045 58.200 -0.759 0.000 0.976 169 S CB -0.487 62.390 63.200 -0.537 0.000 0.779 169 S HN 0.581 nan 8.310 nan 0.000 0.487 170 S N 1.489 116.849 115.700 -0.567 0.000 2.576 170 S HA 0.124 4.598 4.470 0.007 0.000 0.272 170 S C 1.412 175.973 174.600 -0.064 0.000 1.352 170 S CA -0.332 57.824 58.200 -0.073 0.000 1.021 170 S CB 0.477 63.707 63.200 0.051 0.000 0.887 170 S HN 0.201 nan 8.310 nan 0.000 0.542 171 K N 1.647 121.984 120.400 -0.105 0.000 2.211 171 K HA -0.024 4.301 4.320 0.007 0.000 0.203 171 K C -0.394 175.829 176.600 -0.627 0.000 1.050 171 K CA 1.119 57.155 56.287 -0.418 0.000 0.945 171 K CB -0.203 31.925 32.500 -0.620 0.000 0.732 171 K HN 0.669 nan 8.250 nan 0.000 0.451 172 Y N 1.300 121.710 120.300 0.183 0.000 2.393 172 Y HA 0.189 4.741 4.550 0.003 0.000 0.341 172 Y C 0.196 176.251 175.900 0.259 0.000 0.988 172 Y CA -1.461 56.784 58.100 0.241 0.000 1.078 172 Y CB 1.235 39.880 38.460 0.308 0.000 1.203 172 Y HN -0.016 nan 8.280 nan 0.000 0.453 173 E N 2.705 123.085 120.200 0.300 0.000 2.242 173 E HA 0.511 4.865 4.350 0.007 0.000 0.275 173 E C -1.012 175.635 176.600 0.078 0.000 1.002 173 E CA -0.796 55.697 56.400 0.155 0.000 0.841 173 E CB 1.576 31.332 29.700 0.093 0.000 1.109 173 E HN 0.356 nan 8.360 nan 0.000 0.394 174 I N 3.657 124.143 120.570 -0.140 0.000 2.342 174 I HA 0.058 4.233 4.170 0.007 0.000 0.291 174 I C 0.991 177.078 176.117 -0.049 0.000 1.010 174 I CA -0.387 60.827 61.300 -0.143 0.000 1.308 174 I CB 0.848 38.618 38.000 -0.383 0.000 1.400 174 I HN 0.777 nan 8.210 nan 0.000 0.488 175 L N 4.157 125.387 121.223 0.012 0.000 2.298 175 L HA 0.088 4.432 4.340 0.007 0.000 0.209 175 L C 0.700 177.568 176.870 -0.003 0.000 1.084 175 L CA 0.541 55.385 54.840 0.007 0.000 0.816 175 L CB 0.006 42.076 42.059 0.018 0.000 0.967 175 L HN 0.799 nan 8.230 nan 0.000 0.460 176 S N -0.768 114.933 115.700 0.002 0.000 2.543 176 S HA 0.759 5.233 4.470 0.007 0.000 0.274 176 S C -1.159 173.438 174.600 -0.005 0.000 1.149 176 S CA -0.348 57.850 58.200 -0.004 0.000 0.866 176 S CB 2.280 65.482 63.200 0.003 0.000 1.111 176 S HN 0.077 nan 8.310 nan 0.000 0.457 177 A N 1.953 124.763 122.820 -0.016 0.000 2.442 177 A HA 0.776 5.101 4.320 0.007 0.000 0.284 177 A C -0.458 177.113 177.584 -0.021 0.000 1.058 177 A CA -0.550 51.472 52.037 -0.025 0.000 0.738 177 A CB 1.515 20.490 19.000 -0.042 0.000 1.242 177 A HN 0.848 nan 8.150 nan 0.000 0.421 178 T N 2.316 116.854 114.554 -0.027 0.000 2.887 178 T HA 0.595 4.950 4.350 0.007 0.000 0.288 178 T C -0.705 173.975 174.700 -0.033 0.000 1.021 178 T CA -0.404 61.685 62.100 -0.018 0.000 1.000 178 T CB 1.469 70.332 68.868 -0.009 0.000 1.034 178 T HN 0.738 nan 8.240 nan 0.000 0.467 179 Q N 0.770 120.570 119.800 0.000 0.000 2.363 179 Q HA 0.634 4.979 4.340 0.007 0.000 0.265 179 Q C -0.916 175.107 176.000 0.038 0.000 1.032 179 Q CA -1.016 54.801 55.803 0.023 0.000 0.746 179 Q CB 0.978 29.786 28.738 0.117 0.000 1.237 179 Q HN 0.610 nan 8.270 nan 0.000 0.475 180 T N -0.239 114.332 114.554 0.027 0.000 2.841 180 T HA 0.466 4.820 4.350 0.007 0.000 0.283 180 T C -0.370 174.352 174.700 0.037 0.000 1.000 180 T CA -0.995 61.123 62.100 0.030 0.000 0.977 180 T CB 1.933 70.811 68.868 0.017 0.000 0.979 180 T HN 0.652 nan 8.240 nan 0.000 0.446 181 R N 2.243 122.766 120.500 0.038 0.000 2.442 181 R HA 0.311 4.655 4.340 0.007 0.000 0.291 181 R C -0.342 175.975 176.300 0.030 0.000 1.069 181 R CA -0.047 56.076 56.100 0.038 0.000 1.022 181 R CB 0.355 30.674 30.300 0.033 0.000 0.976 181 R HN 0.882 nan 8.270 nan 0.000 0.443 182 Q N 1.831 121.651 119.800 0.033 0.000 2.418 182 Q HA 0.455 4.799 4.340 0.007 0.000 0.282 182 Q C -1.574 174.447 176.000 0.036 0.000 1.044 182 Q CA -1.073 54.748 55.803 0.030 0.000 0.813 182 Q CB 2.258 31.015 28.738 0.031 0.000 1.428 182 Q HN 0.372 nan 8.270 nan 0.000 0.402 183 V N 1.334 121.261 119.914 0.021 0.000 2.409 183 V HA 0.493 4.618 4.120 0.007 0.000 0.291 183 V C -1.305 174.786 176.094 -0.005 0.000 1.020 183 V CA -0.024 62.278 62.300 0.004 0.000 0.848 183 V CB 1.565 33.365 31.823 -0.039 0.000 0.990 183 V HN 0.765 nan 8.190 nan 0.000 0.430 184 Q N 4.007 123.804 119.800 -0.005 0.000 2.416 184 Q HA 0.582 4.926 4.340 0.007 0.000 0.279 184 Q C -1.434 174.426 176.000 -0.233 0.000 1.101 184 Q CA -0.646 55.092 55.803 -0.108 0.000 0.830 184 Q CB 2.656 31.281 28.738 -0.188 0.000 1.402 184 Q HN 0.949 nan 8.270 nan 0.000 0.445 185 H N -0.613 118.286 119.070 -0.284 0.000 2.573 185 H HA 0.561 5.121 4.556 0.007 0.000 0.351 185 H C -1.095 173.931 175.328 -0.503 0.000 1.163 185 H CA -0.163 55.771 56.048 -0.190 0.000 1.205 185 H CB 1.139 30.851 29.762 -0.084 0.000 1.605 185 H HN 0.384 nan 8.280 nan 0.000 0.525 186 Y N -0.608 119.730 120.300 0.063 0.000 2.570 186 Y HA 0.175 4.729 4.550 0.007 0.000 0.345 186 Y C 1.322 177.198 175.900 -0.040 0.000 1.014 186 Y CA -0.802 57.259 58.100 -0.065 0.000 1.063 186 Y CB 2.016 40.321 38.460 -0.258 0.000 1.272 186 Y HN 0.633 nan 8.280 nan 0.000 0.477 187 S N -0.149 115.603 115.700 0.086 0.000 2.383 187 S HA -0.252 4.223 4.470 0.007 0.000 0.229 187 S C 2.029 176.641 174.600 0.020 0.000 1.030 187 S CA 1.748 59.969 58.200 0.034 0.000 1.002 187 S CB -0.649 62.560 63.200 0.015 0.000 0.829 187 S HN 0.919 nan 8.310 nan 0.000 0.467 188 C N 1.084 120.377 119.300 -0.012 0.000 2.429 188 C HA 0.090 4.554 4.460 0.007 0.000 0.277 188 C C 1.270 176.257 174.990 -0.005 0.000 1.262 188 C CA -1.105 57.886 59.018 -0.045 0.000 1.733 188 C CB -1.655 25.998 27.740 -0.144 0.000 2.010 188 C HN 0.532 nan 8.230 nan 0.000 0.483 189 C N 1.060 120.381 119.300 0.035 0.000 2.563 189 C HA 0.568 5.032 4.460 0.007 0.000 0.314 189 C C -0.955 174.149 174.990 0.189 0.000 1.199 189 C CA -0.658 58.429 59.018 0.114 0.000 1.564 189 C CB 1.389 29.220 27.740 0.150 0.000 2.173 189 C HN 0.413 nan 8.230 nan 0.000 0.485 190 P HA 0.033 nan 4.420 nan 0.000 0.222 190 P C 0.050 177.543 177.300 0.321 0.000 1.157 190 P CA 0.902 64.134 63.100 0.221 0.000 0.816 190 P CB 0.385 32.178 31.700 0.155 0.000 0.813 191 E N 2.047 122.428 120.200 0.302 0.000 2.373 191 E HA 0.212 4.567 4.350 0.007 0.000 0.263 191 E C -2.177 174.451 176.600 0.046 0.000 1.073 191 E CA -1.975 54.586 56.400 0.269 0.000 0.894 191 E CB -0.225 29.648 29.700 0.287 0.000 1.008 191 E HN 0.245 nan 8.360 nan 0.000 0.420 192 P HA 0.071 nan 4.420 nan 0.000 0.286 192 P C -1.350 175.803 177.300 -0.245 0.000 1.269 192 P CA -0.080 62.711 63.100 -0.514 0.000 0.787 192 P CB 0.335 31.677 31.700 -0.596 0.000 0.920 193 Y N 2.915 123.148 120.300 -0.113 0.000 2.310 193 Y HA 0.402 4.956 4.550 0.008 0.000 0.326 193 Y C 1.042 176.977 175.900 0.060 0.000 1.151 193 Y CA -0.426 57.697 58.100 0.039 0.000 1.195 193 Y CB 1.039 39.601 38.460 0.170 0.000 1.210 193 Y HN 0.319 nan 8.280 nan 0.000 0.483 194 I N 1.548 122.206 120.570 0.147 0.000 2.562 194 I HA 0.714 4.889 4.170 0.007 0.000 0.301 194 I C -1.225 174.979 176.117 0.145 0.000 1.003 194 I CA -0.374 60.989 61.300 0.104 0.000 1.127 194 I CB 2.037 40.044 38.000 0.011 0.000 1.304 194 I HN 0.703 nan 8.210 nan 0.000 0.446 195 D N 3.870 124.327 120.400 0.095 0.000 2.570 195 D HA 0.575 5.220 4.640 0.007 0.000 0.244 195 D C -1.631 174.695 176.300 0.044 0.000 1.178 195 D CA -0.776 53.240 54.000 0.027 0.000 0.881 195 D CB 2.018 42.759 40.800 -0.098 0.000 1.453 195 D HN 0.382 nan 8.370 nan 0.000 0.447 196 V N 1.338 121.295 119.914 0.072 0.000 2.357 196 V HA 0.395 4.519 4.120 0.007 0.000 0.284 196 V C -0.493 175.655 176.094 0.090 0.000 1.018 196 V CA -0.806 61.566 62.300 0.119 0.000 0.841 196 V CB 0.854 32.809 31.823 0.220 0.000 0.991 196 V HN 0.620 nan 8.190 nan 0.000 0.437 197 N N 4.336 123.053 118.700 0.028 0.000 2.406 197 N HA 0.298 5.042 4.740 0.007 0.000 0.251 197 N C -0.802 174.668 175.510 -0.067 0.000 1.069 197 N CA -0.360 52.675 53.050 -0.027 0.000 0.947 197 N CB 1.094 39.571 38.487 -0.018 0.000 1.111 197 N HN 0.578 nan 8.380 nan 0.000 0.497 198 L N 5.370 126.505 121.223 -0.147 0.000 2.261 198 L HA 0.460 4.804 4.340 0.007 0.000 0.289 198 L C -1.221 175.543 176.870 -0.175 0.000 1.059 198 L CA -0.381 54.304 54.840 -0.258 0.000 0.816 198 L CB 0.670 42.430 42.059 -0.499 0.000 1.191 198 L HN 0.272 nan 8.230 nan 0.000 0.431 199 V N 6.087 125.940 119.914 -0.103 0.000 2.409 199 V HA 0.563 4.688 4.120 0.007 0.000 0.291 199 V C -0.519 175.567 176.094 -0.013 0.000 1.020 199 V CA -0.603 61.675 62.300 -0.036 0.000 0.848 199 V CB 1.718 33.534 31.823 -0.011 0.000 0.990 199 V HN 0.561 nan 8.190 nan 0.000 0.430 200 V N 5.557 125.499 119.914 0.047 0.000 2.577 200 V HA 0.609 4.734 4.120 0.007 0.000 0.303 200 V C -0.574 175.652 176.094 0.219 0.000 1.042 200 V CA -0.628 61.727 62.300 0.091 0.000 0.872 200 V CB 1.739 33.587 31.823 0.043 0.000 0.998 200 V HN 0.881 nan 8.190 nan 0.000 0.423 201 K N 6.621 127.117 120.400 0.161 0.000 2.240 201 K HA 0.628 4.953 4.320 0.007 0.000 0.271 201 K C -1.388 175.336 176.600 0.208 0.000 1.018 201 K CA -0.451 55.912 56.287 0.127 0.000 0.874 201 K CB 1.139 33.661 32.500 0.038 0.000 1.098 201 K HN 0.748 nan 8.250 nan 0.000 0.458 202 F N 1.704 121.654 119.950 -0.000 0.000 2.643 202 F HA 0.622 5.151 4.527 0.004 0.000 0.314 202 F C -1.115 174.718 175.800 0.055 0.000 1.096 202 F CA -1.215 56.798 58.000 0.021 0.000 0.953 202 F CB 1.066 40.084 39.000 0.030 0.000 1.345 202 F HN 0.527 nan 8.300 nan 0.000 0.468 203 R N 0.227 120.855 120.500 0.214 0.000 2.781 203 R HA 0.491 4.835 4.340 0.007 0.000 0.269 203 R C -1.533 174.968 176.300 0.335 0.000 1.025 203 R CA -0.941 55.247 56.100 0.147 0.000 0.914 203 R CB 1.738 32.067 30.300 0.049 0.000 1.236 203 R HN 0.784 nan 8.270 nan 0.000 0.465 204 E N 1.747 122.110 120.200 0.272 0.000 2.415 204 E HA 0.013 4.367 4.350 0.007 0.000 0.263 204 E C -0.485 176.150 176.600 0.060 0.000 0.995 204 E CA 0.026 56.526 56.400 0.166 0.000 0.915 204 E CB 0.930 30.691 29.700 0.101 0.000 0.951 204 E HN 0.214 nan 8.360 nan 0.000 0.449 205 R N 3.373 123.866 120.500 -0.012 0.000 2.340 205 R HA 0.114 4.458 4.340 0.007 0.000 0.300 205 R C -0.100 176.182 176.300 -0.029 0.000 1.069 205 R CA -0.370 55.725 56.100 -0.009 0.000 0.984 205 R CB 0.583 30.868 30.300 -0.024 0.000 1.003 205 R HN 0.426 nan 8.270 nan 0.000 0.459 206 R N 2.307 122.800 120.500 -0.013 0.000 2.389 206 R HA 0.125 4.469 4.340 0.007 0.000 0.295 206 R C 0.027 176.312 176.300 -0.024 0.000 1.075 206 R CA -0.163 55.927 56.100 -0.016 0.000 1.005 206 R CB 1.124 31.419 30.300 -0.007 0.000 0.987 206 R HN 0.668 nan 8.270 nan 0.000 0.452 207 A N 2.142 124.946 122.820 -0.027 0.000 2.583 207 A HA 0.393 4.718 4.320 0.007 0.000 0.231 207 A C 0.597 178.168 177.584 -0.022 0.000 1.065 207 A CA 0.877 52.898 52.037 -0.028 0.000 0.760 207 A CB 0.221 19.207 19.000 -0.023 0.000 1.001 207 A HN 0.859 nan 8.150 nan 0.000 0.509 208 G N 0.000 108.786 108.800 -0.023 0.000 5.446 208 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 208 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925