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 2xz6_1_J DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR 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 0.000 175.984 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 2 A N 1.351 124.160 122.820 -0.019 0.000 1.958 2 A HA -0.283 4.037 4.320 0.000 0.000 0.221 2 A C 1.800 179.369 177.584 -0.026 0.000 1.178 2 A CA 2.265 54.289 52.037 -0.022 0.000 0.642 2 A CB -0.801 18.189 19.000 -0.015 0.000 0.816 2 A HN 0.393 nan 8.150 nan 0.000 0.453 3 N N -0.439 118.251 118.700 -0.017 0.000 2.062 3 N HA -0.115 4.625 4.740 0.000 0.000 0.191 3 N C 1.654 177.136 175.510 -0.046 0.000 1.042 3 N CA 1.539 54.588 53.050 -0.002 0.000 0.845 3 N CB -0.655 37.845 38.487 0.022 0.000 1.024 3 N HN 0.406 nan 8.380 nan 0.000 0.424 4 L N 1.068 122.238 121.223 -0.087 0.000 2.129 4 L HA -0.059 4.281 4.340 0.000 0.000 0.212 4 L C 2.176 178.889 176.870 -0.261 0.000 1.087 4 L CA 1.398 56.114 54.840 -0.206 0.000 0.757 4 L CB -0.524 41.449 42.059 -0.143 0.000 0.896 4 L HN 0.177 nan 8.230 nan 0.000 0.434 5 M N -1.115 118.394 119.600 -0.150 0.000 2.067 5 M HA -0.235 4.245 4.480 0.000 0.000 0.260 5 M C 2.512 178.725 176.300 -0.144 0.000 1.069 5 M CA 1.972 57.194 55.300 -0.132 0.000 1.117 5 M CB -0.252 32.306 32.600 -0.070 0.000 1.334 5 M HN 0.240 nan 8.290 nan 0.000 0.407 6 R N 0.228 120.672 120.500 -0.092 0.000 2.073 6 R HA -0.209 4.131 4.340 0.000 0.000 0.234 6 R C 2.118 178.351 176.300 -0.112 0.000 1.134 6 R CA 1.678 57.752 56.100 -0.043 0.000 0.952 6 R CB -0.520 29.803 30.300 0.038 0.000 0.850 6 R HN 0.300 nan 8.270 nan 0.000 0.433 7 L N 1.624 122.689 121.223 -0.263 0.000 1.971 7 L HA -0.214 4.126 4.340 0.000 0.000 0.215 7 L C 1.931 178.294 176.870 -0.845 0.000 1.072 7 L CA 2.002 56.333 54.840 -0.849 0.000 0.758 7 L CB -0.510 40.829 42.059 -1.200 0.000 0.889 7 L HN 0.092 nan 8.230 nan 0.000 0.433 8 K N -0.870 119.056 120.400 -0.790 0.000 2.074 8 K HA -0.205 4.115 4.320 0.000 0.000 0.209 8 K C 2.358 178.681 176.600 -0.462 0.000 1.048 8 K CA 1.640 57.469 56.287 -0.763 0.000 0.926 8 K CB -0.406 31.809 32.500 -0.475 0.000 0.713 8 K HN 0.514 nan 8.250 nan 0.000 0.444 9 S N 1.360 116.900 115.700 -0.265 0.000 2.343 9 S HA -0.189 4.281 4.470 0.000 0.000 0.219 9 S C 1.460 175.979 174.600 -0.135 0.000 1.033 9 S CA 1.835 59.963 58.200 -0.120 0.000 1.014 9 S CB -0.334 62.823 63.200 -0.071 0.000 0.915 9 S HN 0.197 nan 8.310 nan 0.000 0.435 10 D N 0.981 121.282 120.400 -0.166 0.000 2.221 10 D HA -0.044 4.596 4.640 0.000 0.000 0.204 10 D C 1.799 177.992 176.300 -0.180 0.000 0.982 10 D CA 0.760 54.694 54.000 -0.111 0.000 0.857 10 D CB -0.270 40.526 40.800 -0.007 0.000 0.934 10 D HN 0.401 nan 8.370 nan 0.000 0.475 11 L N -1.152 119.827 121.223 -0.407 0.000 2.209 11 L HA -0.023 4.317 4.340 0.000 0.000 0.207 11 L C 1.455 178.168 176.870 -0.261 0.000 1.094 11 L CA 0.539 55.084 54.840 -0.491 0.000 0.790 11 L CB 0.091 41.551 42.059 -0.998 0.000 0.932 11 L HN -0.029 nan 8.230 nan 0.000 0.447 12 F N -1.371 118.566 119.950 -0.023 0.000 2.619 12 F HA 0.148 4.675 4.527 0.000 0.000 0.281 12 F C 1.688 177.497 175.800 0.016 0.000 1.065 12 F CA -0.128 57.880 58.000 0.013 0.000 1.304 12 F CB -0.379 38.624 39.000 0.004 0.000 1.059 12 F HN -0.015 nan 8.300 nan 0.000 0.648 13 N N 0.258 119.058 118.700 0.166 0.000 2.314 13 N HA 0.057 4.797 4.740 0.000 0.000 0.200 13 N C 1.604 177.155 175.510 0.069 0.000 1.135 13 N CA 0.163 53.273 53.050 0.101 0.000 0.835 13 N CB 0.256 38.782 38.487 0.066 0.000 0.989 13 N HN -0.001 nan 8.380 nan 0.000 0.478 14 R N 1.007 121.549 120.500 0.069 0.000 2.009 14 R HA 0.180 4.520 4.340 0.000 0.000 0.213 14 R C 1.098 177.436 176.300 0.064 0.000 1.297 14 R CA 0.525 56.657 56.100 0.053 0.000 1.008 14 R CB -0.988 29.336 30.300 0.041 0.000 0.852 14 R HN 0.263 nan 8.270 nan 0.000 0.475 15 S N 1.078 116.825 115.700 0.078 0.000 2.713 15 S HA 0.605 5.075 4.470 0.000 0.000 0.283 15 S C -2.392 172.264 174.600 0.095 0.000 1.161 15 S CA -1.299 56.948 58.200 0.078 0.000 0.999 15 S CB 1.189 64.436 63.200 0.079 0.000 1.039 15 S HN 0.012 nan 8.310 nan 0.000 0.548 16 P HA 0.122 nan 4.420 nan 0.000 0.269 16 P C -0.096 177.273 177.300 0.114 0.000 1.217 16 P CA -0.364 62.786 63.100 0.083 0.000 0.783 16 P CB 0.242 31.977 31.700 0.060 0.000 0.898 17 M N 1.604 121.276 119.600 0.120 0.000 2.250 17 M HA 0.039 4.519 4.480 0.000 0.000 0.325 17 M C -0.102 176.304 176.300 0.177 0.000 1.084 17 M CA -0.267 55.134 55.300 0.169 0.000 1.161 17 M CB 0.093 32.787 32.600 0.157 0.000 1.481 17 M HN 0.314 nan 8.290 nan 0.000 0.449 18 Y N 6.165 126.524 120.300 0.097 0.000 2.721 18 Y HA 0.110 4.660 4.550 0.000 0.000 0.329 18 Y C -1.879 174.018 175.900 -0.006 0.000 1.211 18 Y CA -1.284 56.826 58.100 0.017 0.000 1.512 18 Y CB 0.287 38.736 38.460 -0.017 0.000 1.249 18 Y HN 0.468 nan 8.280 nan 0.000 0.549 19 P HA 0.218 nan 4.420 nan 0.000 0.249 19 P C -0.015 176.976 177.300 -0.515 0.000 1.229 19 P CA 1.044 63.928 63.100 -0.360 0.000 0.788 19 P CB 0.029 31.578 31.700 -0.252 0.000 1.072 20 G N 0.903 108.909 108.800 -1.323 0.000 2.699 20 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 20 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 20 G C -3.099 171.260 174.900 -0.902 0.000 1.301 20 G CA -0.880 43.546 45.100 -1.124 0.000 0.816 20 G HN 0.010 nan 8.290 nan 0.000 0.595 21 P HA 0.453 nan 4.420 nan 0.000 0.272 21 P C 0.331 177.548 177.300 -0.139 0.000 1.240 21 P CA 0.732 63.637 63.100 -0.326 0.000 0.791 21 P CB 1.092 32.556 31.700 -0.393 0.000 0.978 22 T N -3.538 110.982 114.554 -0.057 0.000 2.841 22 T HA 0.294 4.644 4.350 0.000 0.000 0.296 22 T C 0.994 175.702 174.700 0.014 0.000 1.166 22 T CA -0.910 61.202 62.100 0.020 0.000 1.007 22 T CB 1.758 70.621 68.868 -0.009 0.000 1.253 22 T HN 0.354 nan 8.240 nan 0.000 0.511 23 K N 0.127 120.542 120.400 0.025 0.000 2.113 23 K HA -0.212 4.108 4.320 0.000 0.000 0.208 23 K C 1.163 177.723 176.600 -0.068 0.000 1.047 23 K CA 2.217 58.488 56.287 -0.027 0.000 0.928 23 K CB -0.294 32.153 32.500 -0.087 0.000 0.716 23 K HN 0.582 nan 8.250 nan 0.000 0.446 24 D N 0.659 121.028 120.400 -0.052 0.000 2.123 24 D HA -0.078 4.562 4.640 0.000 0.000 0.200 24 D C 0.024 176.302 176.300 -0.036 0.000 0.976 24 D CA 1.054 55.023 54.000 -0.051 0.000 0.831 24 D CB 0.056 40.833 40.800 -0.040 0.000 0.974 24 D HN 0.222 nan 8.370 nan 0.000 0.469 25 D N 1.126 121.510 120.400 -0.027 0.000 2.551 25 D HA 0.240 4.880 4.640 0.000 0.000 0.294 25 D C -2.393 173.895 176.300 -0.020 0.000 1.201 25 D CA -1.328 52.664 54.000 -0.015 0.000 0.941 25 D CB 1.599 42.401 40.800 0.004 0.000 0.995 25 D HN 0.077 nan 8.370 nan 0.000 0.502 26 P HA 0.296 nan 4.420 nan 0.000 0.274 26 P C -0.555 176.727 177.300 -0.031 0.000 1.256 26 P CA -0.754 62.331 63.100 -0.025 0.000 0.795 26 P CB 1.014 32.714 31.700 -0.001 0.000 1.038 27 L N -0.056 121.142 121.223 -0.041 0.000 2.445 27 L HA 0.544 4.884 4.340 0.000 0.000 0.262 27 L C -1.153 175.727 176.870 0.016 0.000 0.974 27 L CA -0.040 54.780 54.840 -0.034 0.000 0.822 27 L CB 2.007 43.994 42.059 -0.120 0.000 1.339 27 L HN 0.230 nan 8.230 nan 0.000 0.409 28 T N 3.747 118.337 114.554 0.060 0.000 2.786 28 T HA 0.645 4.995 4.350 0.000 0.000 0.283 28 T C -0.797 173.992 174.700 0.147 0.000 0.992 28 T CA -0.357 61.793 62.100 0.083 0.000 0.954 28 T CB 1.333 70.236 68.868 0.059 0.000 0.934 28 T HN 0.358 nan 8.240 nan 0.000 0.440 29 V N 3.871 123.876 119.914 0.152 0.000 2.435 29 V HA 0.475 4.595 4.120 0.000 0.000 0.290 29 V C 0.302 176.482 176.094 0.143 0.000 1.030 29 V CA -0.670 61.756 62.300 0.210 0.000 0.881 29 V CB 1.818 33.758 31.823 0.195 0.000 0.983 29 V HN 0.939 nan 8.190 nan 0.000 0.445 30 T N 6.421 121.057 114.554 0.138 0.000 2.772 30 T HA 0.565 4.915 4.350 0.000 0.000 0.288 30 T C -0.472 174.240 174.700 0.021 0.000 0.994 30 T CA -0.358 61.780 62.100 0.065 0.000 0.951 30 T CB 0.910 69.801 68.868 0.038 0.000 0.933 30 T HN 0.183 nan 8.240 nan 0.000 0.447 31 L N 2.822 124.037 121.223 -0.012 0.000 2.343 31 L HA 0.817 5.157 4.340 0.000 0.000 0.275 31 L C 0.693 177.469 176.870 -0.156 0.000 1.056 31 L CA 0.047 54.812 54.840 -0.125 0.000 0.804 31 L CB 1.389 43.392 42.059 -0.092 0.000 1.203 31 L HN 0.858 nan 8.230 nan 0.000 0.440 32 G N 1.956 110.553 108.800 -0.338 0.000 2.684 32 G HA2 0.501 4.461 3.960 0.000 0.000 0.289 32 G HA3 0.501 4.461 3.960 0.000 0.000 0.289 32 G C -1.631 173.003 174.900 -0.443 0.000 1.416 32 G CA -0.345 44.620 45.100 -0.225 0.000 1.235 32 G HN 0.153 nan 8.290 nan 0.000 0.576 33 F N 1.176 121.022 119.950 -0.172 0.000 2.404 33 F HA 0.602 5.129 4.527 0.000 0.000 0.339 33 F C 0.761 176.505 175.800 -0.094 0.000 1.105 33 F CA -0.393 57.486 58.000 -0.200 0.000 1.087 33 F CB 2.668 41.455 39.000 -0.355 0.000 1.143 33 F HN 0.218 nan 8.300 nan 0.000 0.491 34 T N 4.842 119.465 114.554 0.115 0.000 2.842 34 T HA 0.323 4.673 4.350 0.000 0.000 0.308 34 T C -0.845 173.968 174.700 0.188 0.000 1.041 34 T CA -0.440 61.729 62.100 0.116 0.000 0.964 34 T CB 0.694 69.599 68.868 0.062 0.000 0.972 34 T HN 0.287 nan 8.240 nan 0.000 0.460 35 L N 4.008 125.352 121.223 0.202 0.000 2.313 35 L HA 0.346 4.686 4.340 0.000 0.000 0.282 35 L C 1.156 178.209 176.870 0.306 0.000 1.092 35 L CA 0.490 55.494 54.840 0.274 0.000 0.831 35 L CB 0.708 42.921 42.059 0.256 0.000 1.159 35 L HN 0.647 nan 8.230 nan 0.000 0.442 36 Q N 1.813 121.704 119.800 0.153 0.000 2.200 36 Q HA 0.139 4.479 4.340 0.000 0.000 0.197 36 Q C -0.429 175.326 176.000 -0.408 0.000 0.953 36 Q CA 0.606 56.383 55.803 -0.044 0.000 0.851 36 Q CB 0.695 29.400 28.738 -0.055 0.000 0.938 36 Q HN 0.717 nan 8.270 nan 0.000 0.488 37 D N -1.055 119.189 120.400 -0.260 0.000 2.836 37 D HA 0.258 4.898 4.640 0.000 0.000 0.215 37 D C -1.576 174.717 176.300 -0.012 0.000 1.255 37 D CA -0.388 53.411 54.000 -0.334 0.000 0.822 37 D CB 1.441 42.135 40.800 -0.177 0.000 1.656 37 D HN -0.040 nan 8.370 nan 0.000 0.511 38 I N 4.095 124.720 120.570 0.092 0.000 2.291 38 I HA 0.151 4.321 4.170 0.000 0.000 0.290 38 I C 1.287 177.446 176.117 0.071 0.000 1.050 38 I CA -0.523 60.787 61.300 0.016 0.000 1.245 38 I CB 1.470 39.361 38.000 -0.181 0.000 1.405 38 I HN 0.286 nan 8.210 nan 0.000 0.478 39 V N 5.380 125.319 119.914 0.042 0.000 2.379 39 V HA -0.021 4.099 4.120 0.000 0.000 0.243 39 V C 0.776 176.943 176.094 0.122 0.000 1.035 39 V CA 1.261 63.614 62.300 0.087 0.000 1.035 39 V CB -0.264 31.583 31.823 0.041 0.000 0.673 39 V HN 0.718 nan 8.190 nan 0.000 0.457 40 K N -0.499 119.927 120.400 0.044 0.000 2.477 40 K HA 0.636 4.956 4.320 0.000 0.000 0.255 40 K C -2.062 174.517 176.600 -0.035 0.000 0.952 40 K CA -0.474 55.849 56.287 0.060 0.000 0.826 40 K CB 2.813 35.339 32.500 0.044 0.000 1.331 40 K HN -0.088 nan 8.250 nan 0.000 0.437 41 V N 2.760 122.688 119.914 0.024 0.000 2.569 41 V HA 0.242 4.362 4.120 0.000 0.000 0.301 41 V C -1.458 174.655 176.094 0.031 0.000 1.044 41 V CA -0.720 61.569 62.300 -0.018 0.000 0.874 41 V CB 1.740 33.554 31.823 -0.016 0.000 1.002 41 V HN 0.830 nan 8.190 nan 0.000 0.424 42 D N 3.034 123.428 120.400 -0.009 0.000 2.477 42 D HA 0.191 4.831 4.640 0.000 0.000 0.239 42 D C 1.244 177.540 176.300 -0.005 0.000 1.102 42 D CA 0.005 54.005 54.000 0.001 0.000 0.901 42 D CB 1.622 42.415 40.800 -0.012 0.000 1.026 42 D HN 0.559 nan 8.370 nan 0.000 0.515 43 S N 1.257 116.964 115.700 0.013 0.000 2.547 43 S HA -0.145 4.325 4.470 0.000 0.000 0.235 43 S C 1.624 176.224 174.600 -0.001 0.000 0.980 43 S CA 0.858 59.061 58.200 0.006 0.000 0.941 43 S CB -0.181 63.031 63.200 0.019 0.000 0.763 43 S HN 0.321 nan 8.310 nan 0.000 0.532 44 S N 0.907 116.607 115.700 -0.001 0.000 2.524 44 S HA 0.046 4.516 4.470 0.000 0.000 0.216 44 S C 1.509 176.103 174.600 -0.009 0.000 0.987 44 S CA 0.593 58.791 58.200 -0.003 0.000 0.909 44 S CB -0.367 62.834 63.200 0.001 0.000 0.781 44 S HN 0.744 nan 8.310 nan 0.000 0.521 45 T N -2.412 112.133 114.554 -0.015 0.000 3.041 45 T HA 0.290 4.640 4.350 0.000 0.000 0.276 45 T C 0.187 174.867 174.700 -0.034 0.000 0.948 45 T CA -0.025 62.062 62.100 -0.021 0.000 0.885 45 T CB -0.308 68.548 68.868 -0.020 0.000 1.175 45 T HN 0.228 nan 8.240 nan 0.000 0.529 46 N N 1.932 120.606 118.700 -0.042 0.000 2.754 46 N HA -0.126 4.614 4.740 0.000 0.000 0.248 46 N C -0.831 174.613 175.510 -0.111 0.000 1.093 46 N CA 0.851 53.861 53.050 -0.065 0.000 0.699 46 N CB -1.379 37.078 38.487 -0.049 0.000 1.016 46 N HN 0.749 nan 8.380 nan 0.000 0.552 47 E N -0.037 120.097 120.200 -0.110 0.000 2.231 47 E HA 0.585 4.935 4.350 0.000 0.000 0.277 47 E C -0.194 176.276 176.600 -0.216 0.000 0.999 47 E CA -0.583 55.722 56.400 -0.158 0.000 0.827 47 E CB 2.025 31.674 29.700 -0.084 0.000 1.101 47 E HN -0.060 nan 8.360 nan 0.000 0.393 48 V N 2.704 122.383 119.914 -0.391 0.000 2.789 48 V HA 0.207 4.327 4.120 0.000 0.000 0.311 48 V C -1.254 174.709 176.094 -0.219 0.000 1.073 48 V CA -0.891 61.188 62.300 -0.368 0.000 0.921 48 V CB 2.328 33.832 31.823 -0.532 0.000 1.009 48 V HN 0.645 nan 8.190 nan 0.000 0.426 49 D N 4.224 124.585 120.400 -0.066 0.000 2.303 49 D HA 0.616 5.256 4.640 0.000 0.000 0.236 49 D C -0.580 175.785 176.300 0.108 0.000 1.068 49 D CA -0.087 53.949 54.000 0.060 0.000 0.830 49 D CB 1.462 42.278 40.800 0.027 0.000 1.109 49 D HN 0.280 nan 8.370 nan 0.000 0.496 50 L N 1.487 122.851 121.223 0.236 0.000 2.331 50 L HA 0.649 4.989 4.340 0.000 0.000 0.275 50 L C -0.479 176.472 176.870 0.135 0.000 1.022 50 L CA -1.237 53.739 54.840 0.226 0.000 0.812 50 L CB 1.764 44.043 42.059 0.366 0.000 1.257 50 L HN 0.042 nan 8.230 nan 0.000 0.435 51 V N 2.817 122.778 119.914 0.078 0.000 2.376 51 V HA 0.421 4.541 4.120 0.000 0.000 0.287 51 V C -1.062 175.045 176.094 0.021 0.000 1.015 51 V CA -0.488 61.777 62.300 -0.058 0.000 0.834 51 V CB 1.075 32.849 31.823 -0.083 0.000 1.001 51 V HN 0.622 nan 8.190 nan 0.000 0.428 52 Y N 2.490 122.804 120.300 0.023 0.000 2.581 52 Y HA 0.799 5.349 4.550 0.000 0.000 0.345 52 Y C -0.393 175.502 175.900 -0.008 0.000 1.036 52 Y CA -1.630 56.490 58.100 0.033 0.000 1.042 52 Y CB 0.862 39.376 38.460 0.091 0.000 1.289 52 Y HN 0.370 nan 8.280 nan 0.000 0.471 53 C N 2.116 121.511 119.300 0.158 0.000 2.388 53 C HA 0.491 4.951 4.460 0.000 0.000 0.362 53 C C 0.018 175.061 174.990 0.089 0.000 1.266 53 C CA -0.469 58.570 59.018 0.035 0.000 2.028 53 C CB 0.163 27.880 27.740 -0.039 0.000 2.440 53 C HN 0.871 nan 8.230 nan 0.000 0.547 54 E N 2.641 122.816 120.200 -0.043 0.000 2.114 54 E HA 0.207 4.557 4.350 0.000 0.000 0.266 54 E C -0.685 175.701 176.600 -0.358 0.000 0.896 54 E CA -0.150 56.047 56.400 -0.338 0.000 0.750 54 E CB 0.715 30.249 29.700 -0.276 0.000 1.121 54 E HN 0.774 nan 8.360 nan 0.000 0.413 55 Q N 4.214 123.787 119.800 -0.379 0.000 2.314 55 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 55 Q C -0.950 174.942 176.000 -0.180 0.000 0.975 55 Q CA -0.246 55.413 55.803 -0.240 0.000 0.933 55 Q CB 0.928 29.555 28.738 -0.184 0.000 1.195 55 Q HN 0.553 nan 8.270 nan 0.000 0.426 56 Q N 3.411 123.185 119.800 -0.043 0.000 2.312 56 Q HA 0.536 4.876 4.340 0.000 0.000 0.263 56 Q C -1.067 175.038 176.000 0.175 0.000 0.995 56 Q CA -0.621 55.270 55.803 0.147 0.000 0.853 56 Q CB 2.495 31.458 28.738 0.375 0.000 1.300 56 Q HN 0.459 nan 8.270 nan 0.000 0.448 57 R N 2.266 122.888 120.500 0.204 0.000 2.564 57 R HA 0.547 4.887 4.340 0.000 0.000 0.284 57 R C -2.039 174.414 176.300 0.255 0.000 1.031 57 R CA -0.442 55.691 56.100 0.056 0.000 0.904 57 R CB 1.246 31.517 30.300 -0.050 0.000 1.199 57 R HN 0.738 nan 8.270 nan 0.000 0.443 58 W N 2.416 123.740 121.300 0.041 0.000 3.047 58 W HA 0.571 5.231 4.660 0.000 0.000 0.341 58 W C -1.823 174.690 176.519 -0.011 0.000 1.225 58 W CA -1.142 56.225 57.345 0.036 0.000 1.150 58 W CB 0.979 30.509 29.460 0.117 0.000 1.470 58 W HN 0.421 nan 8.180 nan 0.000 0.578 59 K N 2.224 122.702 120.400 0.130 0.000 2.426 59 K HA 0.591 4.911 4.320 0.000 0.000 0.254 59 K C -1.768 174.841 176.600 0.016 0.000 0.936 59 K CA -0.585 55.690 56.287 -0.020 0.000 0.801 59 K CB 1.331 33.794 32.500 -0.062 0.000 1.139 59 K HN 0.768 nan 8.250 nan 0.000 0.424 60 L N 4.292 125.498 121.223 -0.029 0.000 2.307 60 L HA 0.304 4.644 4.340 0.000 0.000 0.284 60 L C 0.972 177.791 176.870 -0.086 0.000 1.023 60 L CA -0.956 53.805 54.840 -0.132 0.000 0.810 60 L CB 1.532 43.468 42.059 -0.204 0.000 1.231 60 L HN 0.741 nan 8.230 nan 0.000 0.423 61 N N 0.806 119.457 118.700 -0.082 0.000 2.166 61 N HA -0.150 4.590 4.740 0.000 0.000 0.186 61 N C 1.786 177.299 175.510 0.005 0.000 1.019 61 N CA 1.543 54.575 53.050 -0.029 0.000 0.856 61 N CB 0.032 38.511 38.487 -0.013 0.000 0.993 61 N HN 0.716 nan 8.380 nan 0.000 0.426 62 S N -0.190 115.508 115.700 -0.002 0.000 2.595 62 S HA 0.019 4.489 4.470 0.000 0.000 0.235 62 S C 1.435 176.091 174.600 0.094 0.000 0.974 62 S CA 0.435 58.668 58.200 0.056 0.000 0.942 62 S CB -0.266 62.983 63.200 0.081 0.000 0.766 62 S HN 0.267 nan 8.310 nan 0.000 0.536 63 L N 0.168 121.447 121.223 0.094 0.000 2.808 63 L HA 0.424 4.764 4.340 0.000 0.000 0.246 63 L C 0.435 177.459 176.870 0.256 0.000 1.153 63 L CA -0.206 54.743 54.840 0.181 0.000 0.956 63 L CB 0.039 42.206 42.059 0.179 0.000 1.270 63 L HN 0.300 nan 8.230 nan 0.000 0.528 64 M N 0.256 119.950 119.600 0.156 0.000 2.228 64 M HA 0.250 4.730 4.480 0.000 0.000 0.326 64 M C -0.734 175.747 176.300 0.302 0.000 1.122 64 M CA 0.192 55.559 55.300 0.111 0.000 1.161 64 M CB 0.860 33.477 32.600 0.028 0.000 1.437 64 M HN 0.136 nan 8.290 nan 0.000 0.465 65 W N 0.599 121.938 121.300 0.065 0.000 3.161 65 W HA 0.422 5.082 4.660 0.000 0.000 0.314 65 W C -2.171 174.426 176.519 0.131 0.000 1.245 65 W CA -0.988 56.408 57.345 0.085 0.000 1.191 65 W CB 0.389 29.833 29.460 -0.027 0.000 1.392 65 W HN 0.442 nan 8.180 nan 0.000 0.568 66 D N 3.007 123.628 120.400 0.368 0.000 2.347 66 D HA 0.365 5.005 4.640 0.000 0.000 0.235 66 D C -1.496 175.015 176.300 0.352 0.000 1.149 66 D CA -2.445 51.671 54.000 0.193 0.000 0.850 66 D CB 2.037 42.924 40.800 0.145 0.000 1.061 66 D HN 0.102 nan 8.370 nan 0.000 0.487 67 P HA -0.111 nan 4.420 nan 0.000 0.218 67 P C 0.858 178.259 177.300 0.168 0.000 1.146 67 P CA 0.755 63.983 63.100 0.214 0.000 0.813 67 P CB 0.333 31.988 31.700 -0.075 0.000 0.778 68 N N -0.386 118.363 118.700 0.082 0.000 2.244 68 N HA -0.122 4.618 4.740 0.000 0.000 0.183 68 N C 1.422 176.945 175.510 0.022 0.000 1.016 68 N CA 1.021 54.094 53.050 0.039 0.000 0.866 68 N CB -0.436 38.055 38.487 0.007 0.000 0.980 68 N HN 0.362 nan 8.380 nan 0.000 0.430 69 E N -0.849 119.372 120.200 0.035 0.000 2.427 69 E HA -0.042 4.308 4.350 0.000 0.000 0.196 69 E C -0.182 176.179 176.600 -0.398 0.000 1.028 69 E CA 0.434 56.731 56.400 -0.171 0.000 0.864 69 E CB 0.173 29.750 29.700 -0.204 0.000 0.813 69 E HN 0.428 nan 8.360 nan 0.000 0.514 70 Y N -0.453 119.878 120.300 0.052 0.000 2.614 70 Y HA 0.289 4.839 4.550 0.000 0.000 0.296 70 Y C 0.664 176.574 175.900 0.016 0.000 0.942 70 Y CA -0.325 57.775 58.100 -0.000 0.000 1.111 70 Y CB 1.321 39.739 38.460 -0.070 0.000 1.182 70 Y HN -0.002 nan 8.280 nan 0.000 0.624 71 G N 1.420 110.279 108.800 0.098 0.000 2.295 71 G HA2 -0.360 3.600 3.960 0.000 0.000 0.287 71 G HA3 -0.360 3.600 3.960 0.000 0.000 0.287 71 G C 0.390 175.345 174.900 0.091 0.000 1.055 71 G CA 0.462 45.605 45.100 0.072 0.000 0.922 71 G HN 0.601 nan 8.290 nan 0.000 0.503 72 N N -2.004 116.756 118.700 0.100 0.000 2.708 72 N HA -0.189 4.551 4.740 0.000 0.000 0.251 72 N C 0.634 176.216 175.510 0.120 0.000 1.123 72 N CA 1.592 54.691 53.050 0.081 0.000 0.739 72 N CB -1.096 37.418 38.487 0.045 0.000 1.113 72 N HN 0.788 nan 8.380 nan 0.000 0.561 73 I N 1.104 121.798 120.570 0.207 0.000 2.471 73 I HA 0.003 4.174 4.170 0.000 0.000 0.286 73 I C 1.931 178.284 176.117 0.395 0.000 1.079 73 I CA 0.347 61.814 61.300 0.278 0.000 1.398 73 I CB 1.000 39.166 38.000 0.276 0.000 1.403 73 I HN 0.148 nan 8.210 nan 0.000 0.530 74 T N 0.418 115.158 114.554 0.310 0.000 3.023 74 T HA 0.166 4.516 4.350 0.000 0.000 0.249 74 T C -0.073 174.873 174.700 0.411 0.000 1.050 74 T CA 0.063 62.342 62.100 0.298 0.000 1.088 74 T CB -0.011 68.972 68.868 0.191 0.000 0.946 74 T HN 0.722 nan 8.240 nan 0.000 0.480 75 D N 0.514 121.178 120.400 0.440 0.000 2.685 75 D HA 0.486 5.126 4.640 0.000 0.000 0.236 75 D C -0.991 175.531 176.300 0.370 0.000 1.233 75 D CA -1.095 53.144 54.000 0.398 0.000 0.760 75 D CB 0.412 41.286 40.800 0.123 0.000 1.410 75 D HN 0.315 nan 8.370 nan 0.000 0.439 76 F N -1.960 118.098 119.950 0.180 0.000 2.640 76 F HA 0.840 5.367 4.527 0.000 0.000 0.324 76 F C -0.531 175.318 175.800 0.082 0.000 1.077 76 F CA -1.251 56.800 58.000 0.084 0.000 0.965 76 F CB 1.264 40.270 39.000 0.010 0.000 1.351 76 F HN 0.110 nan 8.300 nan 0.000 0.487 77 R N 0.712 121.340 120.500 0.213 0.000 2.540 77 R HA 0.756 5.096 4.340 0.000 0.000 0.287 77 R C -0.751 175.710 176.300 0.267 0.000 0.980 77 R CA -0.665 55.506 56.100 0.118 0.000 0.966 77 R CB 1.310 31.669 30.300 0.097 0.000 1.106 77 R HN 0.958 nan 8.270 nan 0.000 0.480 78 T N -0.847 113.815 114.554 0.180 0.000 2.802 78 T HA 0.167 4.517 4.350 0.000 0.000 0.311 78 T C -0.989 173.763 174.700 0.088 0.000 1.405 78 T CA -0.443 61.786 62.100 0.216 0.000 1.016 78 T CB 1.484 70.613 68.868 0.436 0.000 1.352 78 T HN 0.523 nan 8.240 nan 0.000 0.498 79 S N 1.269 116.995 115.700 0.043 0.000 2.549 79 S HA 0.416 4.886 4.470 0.000 0.000 0.283 79 S C 1.660 176.212 174.600 -0.079 0.000 1.320 79 S CA 0.232 58.426 58.200 -0.009 0.000 1.058 79 S CB 0.351 63.537 63.200 -0.023 0.000 0.882 79 S HN 0.928 nan 8.310 nan 0.000 0.498 80 A N 4.367 127.113 122.820 -0.125 0.000 2.131 80 A HA 0.075 4.395 4.320 0.000 0.000 0.220 80 A C 2.096 179.558 177.584 -0.204 0.000 1.158 80 A CA 1.673 53.538 52.037 -0.287 0.000 0.665 80 A CB -0.872 17.812 19.000 -0.526 0.000 0.795 80 A HN 1.173 nan 8.150 nan 0.000 0.460 81 A N -0.741 121.997 122.820 -0.136 0.000 2.178 81 A HA 0.081 4.401 4.320 0.000 0.000 0.211 81 A C 1.333 178.833 177.584 -0.140 0.000 1.157 81 A CA 1.034 53.002 52.037 -0.115 0.000 0.780 81 A CB -0.144 18.809 19.000 -0.078 0.000 0.828 81 A HN 0.364 nan 8.150 nan 0.000 0.476 82 D N -0.018 120.260 120.400 -0.203 0.000 2.347 82 D HA 0.121 4.761 4.640 0.000 0.000 0.215 82 D C 0.779 176.821 176.300 -0.431 0.000 0.976 82 D CA 0.792 54.556 54.000 -0.393 0.000 0.884 82 D CB 0.073 40.536 40.800 -0.561 0.000 0.915 82 D HN 0.731 nan 8.370 nan 0.000 0.526 83 I N -5.001 115.462 120.570 -0.178 0.000 3.174 83 I HA 0.489 4.659 4.170 0.000 0.000 0.313 83 I C -0.992 175.208 176.117 0.138 0.000 1.155 83 I CA -1.540 59.777 61.300 0.027 0.000 0.977 83 I CB 1.849 39.934 38.000 0.141 0.000 1.248 83 I HN -0.229 nan 8.210 nan 0.000 0.453 84 W N 3.483 124.845 121.300 0.103 0.000 2.190 84 W HA 0.580 5.240 4.660 0.000 0.000 0.330 84 W C -0.609 175.876 176.519 -0.055 0.000 1.299 84 W CA 0.576 57.961 57.345 0.067 0.000 1.215 84 W CB 1.048 30.635 29.460 0.212 0.000 1.147 84 W HN 0.746 nan 8.180 nan 0.000 0.563 85 T N 4.194 118.103 114.554 -1.075 0.000 2.893 85 T HA 0.512 4.862 4.350 0.000 0.000 0.293 85 T C -2.752 170.793 174.700 -1.925 0.000 1.027 85 T CA -2.260 59.057 62.100 -1.306 0.000 0.988 85 T CB 1.564 70.049 68.868 -0.639 0.000 1.043 85 T HN 0.189 nan 8.240 nan 0.000 0.461 86 P HA 0.215 nan 4.420 nan 0.000 0.276 86 P C 0.049 177.112 177.300 -0.395 0.000 1.230 86 P CA -0.325 62.220 63.100 -0.926 0.000 0.776 86 P CB 0.390 31.822 31.700 -0.446 0.000 0.888 87 D N 3.379 123.702 120.400 -0.129 0.000 2.977 87 D HA -0.002 4.638 4.640 0.000 0.000 0.241 87 D C 0.044 176.440 176.300 0.159 0.000 1.206 87 D CA -0.032 53.991 54.000 0.038 0.000 0.902 87 D CB -0.521 40.372 40.800 0.156 0.000 1.131 87 D HN 0.098 nan 8.370 nan 0.000 0.447 88 I N 1.152 121.795 120.570 0.122 0.000 2.598 88 I HA 0.093 4.263 4.170 0.000 0.000 0.284 88 I C 0.606 176.886 176.117 0.272 0.000 1.140 88 I CA 0.394 61.822 61.300 0.214 0.000 1.420 88 I CB 0.238 38.340 38.000 0.170 0.000 1.387 88 I HN 0.018 nan 8.210 nan 0.000 0.553 89 T N 4.986 119.756 114.554 0.359 0.000 2.916 89 T HA 0.625 4.975 4.350 0.000 0.000 0.305 89 T C -0.264 174.600 174.700 0.272 0.000 1.119 89 T CA -0.574 61.730 62.100 0.339 0.000 1.008 89 T CB 2.158 71.233 68.868 0.345 0.000 1.129 89 T HN 0.671 nan 8.240 nan 0.000 0.480 90 A N 1.496 124.382 122.820 0.109 0.000 2.331 90 A HA 0.594 4.914 4.320 0.000 0.000 0.283 90 A C 0.140 177.795 177.584 0.118 0.000 1.142 90 A CA -0.283 51.578 52.037 -0.294 0.000 0.812 90 A CB 0.122 18.868 19.000 -0.424 0.000 1.074 90 A HN 0.871 nan 8.150 nan 0.000 0.497 91 Y N 1.474 121.703 120.300 -0.119 0.000 2.231 91 Y HA -0.052 4.498 4.550 0.000 0.000 0.294 91 Y C 2.364 178.290 175.900 0.043 0.000 1.120 91 Y CA 1.282 59.423 58.100 0.069 0.000 1.141 91 Y CB -0.811 37.683 38.460 0.056 0.000 1.022 91 Y HN 0.667 nan 8.280 nan 0.000 0.523 92 S N 0.251 116.034 115.700 0.139 0.000 2.743 92 S HA 0.102 4.572 4.470 0.000 0.000 0.230 92 S C 0.562 175.241 174.600 0.131 0.000 0.950 92 S CA -0.316 57.960 58.200 0.127 0.000 0.976 92 S CB -1.119 62.163 63.200 0.136 0.000 0.779 92 S HN 0.264 nan 8.310 nan 0.000 0.487 93 S N 1.609 117.369 115.700 0.101 0.000 2.568 93 S HA 0.265 4.735 4.470 0.000 0.000 0.282 93 S C 0.970 175.616 174.600 0.077 0.000 1.338 93 S CA 0.072 58.333 58.200 0.101 0.000 1.045 93 S CB 0.833 64.072 63.200 0.064 0.000 0.873 93 S HN 0.561 nan 8.310 nan 0.000 0.516 94 T N -0.976 113.619 114.554 0.069 0.000 3.043 94 T HA 0.394 4.744 4.350 0.000 0.000 0.272 94 T C 0.291 175.006 174.700 0.024 0.000 0.990 94 T CA -0.525 61.597 62.100 0.036 0.000 0.897 94 T CB -0.091 68.790 68.868 0.021 0.000 1.111 94 T HN 0.667 nan 8.240 nan 0.000 0.529 95 R N 1.033 121.552 120.500 0.031 0.000 2.643 95 R HA 0.519 4.859 4.340 0.000 0.000 0.269 95 R C -3.197 173.113 176.300 0.017 0.000 1.037 95 R CA -1.927 54.183 56.100 0.018 0.000 0.894 95 R CB 1.486 31.796 30.300 0.018 0.000 1.238 95 R HN 0.032 nan 8.270 nan 0.000 0.459 96 P HA -0.061 nan 4.420 nan 0.000 0.263 96 P C -0.349 176.956 177.300 0.009 0.000 1.195 96 P CA -0.197 62.899 63.100 -0.006 0.000 0.762 96 P CB 0.483 32.174 31.700 -0.016 0.000 0.799 97 V N 4.566 124.493 119.914 0.021 0.000 2.617 97 V HA -0.043 4.077 4.120 0.000 0.000 0.304 97 V C -0.029 176.068 176.094 0.004 0.000 1.040 97 V CA 0.322 62.642 62.300 0.033 0.000 1.149 97 V CB -0.083 31.781 31.823 0.068 0.000 0.914 97 V HN 0.444 nan 8.190 nan 0.000 0.487 98 Q N 5.135 124.927 119.800 -0.013 0.000 2.274 98 Q HA 0.492 4.832 4.340 0.000 0.000 0.256 98 Q C -0.681 175.289 176.000 -0.050 0.000 0.927 98 Q CA -0.717 55.069 55.803 -0.028 0.000 0.939 98 Q CB 1.997 30.716 28.738 -0.031 0.000 1.201 98 Q HN 0.717 nan 8.270 nan 0.000 0.426 99 V N 3.910 123.801 119.914 -0.038 0.000 2.498 99 V HA 0.023 4.143 4.120 0.000 0.000 0.279 99 V C 0.435 176.495 176.094 -0.057 0.000 1.048 99 V CA -0.112 62.160 62.300 -0.047 0.000 0.967 99 V CB 1.146 32.960 31.823 -0.014 0.000 0.988 99 V HN 0.723 nan 8.190 nan 0.000 0.473 100 L N 3.926 125.099 121.223 -0.084 0.000 2.609 100 L HA 0.258 4.598 4.340 0.000 0.000 0.230 100 L C 1.097 177.926 176.870 -0.069 0.000 1.087 100 L CA 0.847 55.638 54.840 -0.082 0.000 0.874 100 L CB 0.114 42.106 42.059 -0.110 0.000 1.114 100 L HN 0.840 nan 8.230 nan 0.000 0.488 101 S N -1.888 113.771 115.700 -0.068 0.000 2.677 101 S HA 0.791 5.261 4.470 0.000 0.000 0.304 101 S C -2.742 171.846 174.600 -0.019 0.000 1.108 101 S CA -1.299 56.868 58.200 -0.055 0.000 0.944 101 S CB 1.373 64.520 63.200 -0.087 0.000 1.127 101 S HN -0.161 nan 8.310 nan 0.000 0.511 102 P HA 0.231 nan 4.420 nan 0.000 0.269 102 P C -0.672 176.693 177.300 0.108 0.000 1.215 102 P CA -0.221 62.904 63.100 0.042 0.000 0.780 102 P CB 0.233 31.957 31.700 0.039 0.000 0.898 103 Q N 2.021 121.908 119.800 0.145 0.000 3.247 103 Q HA 0.289 4.629 4.340 0.000 0.000 0.326 103 Q C -0.211 175.933 176.000 0.241 0.000 1.402 103 Q CA 0.284 56.247 55.803 0.267 0.000 0.994 103 Q CB -0.450 28.377 28.738 0.147 0.000 1.647 103 Q HN 0.474 nan 8.270 nan 0.000 0.523 104 I N 0.058 120.819 120.570 0.319 0.000 2.545 104 I HA 0.643 4.813 4.170 0.000 0.000 0.292 104 I C -0.241 176.052 176.117 0.293 0.000 1.040 104 I CA -0.983 60.437 61.300 0.201 0.000 1.068 104 I CB 2.052 40.125 38.000 0.122 0.000 1.251 104 I HN 0.153 nan 8.210 nan 0.000 0.424 105 A N 5.230 128.142 122.820 0.155 0.000 2.347 105 A HA 0.917 5.237 4.320 0.000 0.000 0.301 105 A C -1.093 176.488 177.584 -0.006 0.000 1.163 105 A CA -0.589 51.532 52.037 0.140 0.000 0.860 105 A CB 1.825 20.831 19.000 0.009 0.000 1.367 105 A HN 0.397 nan 8.150 nan 0.000 0.461 106 V N 1.054 120.916 119.914 -0.088 0.000 2.380 106 V HA 0.363 4.483 4.120 0.000 0.000 0.286 106 V C -0.633 175.291 176.094 -0.284 0.000 1.015 106 V CA -0.469 61.727 62.300 -0.173 0.000 0.834 106 V CB 1.072 32.827 31.823 -0.113 0.000 1.009 106 V HN 0.601 nan 8.190 nan 0.000 0.428 107 V N 4.353 123.982 119.914 -0.474 0.000 2.465 107 V HA 0.512 4.632 4.120 0.000 0.000 0.279 107 V C 0.528 176.464 176.094 -0.265 0.000 1.045 107 V CA -0.015 62.023 62.300 -0.437 0.000 0.938 107 V CB 1.689 33.169 31.823 -0.570 0.000 0.986 107 V HN 0.918 nan 8.190 nan 0.000 0.467 108 T N 3.062 117.507 114.554 -0.182 0.000 2.918 108 T HA 0.328 4.678 4.350 0.000 0.000 0.286 108 T C 1.190 175.550 174.700 -0.567 0.000 1.026 108 T CA -0.307 61.656 62.100 -0.228 0.000 1.031 108 T CB 1.190 69.887 68.868 -0.284 0.000 1.046 108 T HN 0.887 nan 8.240 nan 0.000 0.479 109 H N 1.568 120.085 119.070 -0.921 0.000 2.457 109 H HA -0.116 4.440 4.556 0.000 0.000 0.297 109 H C 1.127 175.948 175.328 -0.845 0.000 1.092 109 H CA 1.798 56.823 56.048 -1.705 0.000 1.309 109 H CB -0.278 28.603 29.762 -1.469 0.000 1.382 109 H HN 0.654 nan 8.280 nan 0.000 0.535 110 D N 0.349 120.182 120.400 -0.945 0.000 2.371 110 D HA 0.020 4.660 4.640 0.000 0.000 0.221 110 D C 1.604 177.717 176.300 -0.312 0.000 0.986 110 D CA 1.006 54.694 54.000 -0.521 0.000 0.899 110 D CB -0.644 39.862 40.800 -0.490 0.000 0.902 110 D HN 0.659 nan 8.370 nan 0.000 0.530 111 G N -0.009 108.609 108.800 -0.304 0.000 2.157 111 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 111 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 111 G C 0.244 175.035 174.900 -0.182 0.000 0.982 111 G CA 0.320 45.330 45.100 -0.151 0.000 0.650 111 G HN 0.836 nan 8.290 nan 0.000 0.527 112 S N -0.744 114.802 115.700 -0.256 0.000 2.562 112 S HA 0.763 5.233 4.470 0.000 0.000 0.275 112 S C -0.037 174.336 174.600 -0.378 0.000 1.281 112 S CA -0.266 57.757 58.200 -0.295 0.000 1.045 112 S CB 2.692 65.733 63.200 -0.264 0.000 0.962 112 S HN 1.080 nan 8.310 nan 0.000 0.503 113 V N 3.979 123.530 119.914 -0.605 0.000 2.540 113 V HA 0.544 4.664 4.120 0.000 0.000 0.302 113 V C -0.310 175.355 176.094 -0.716 0.000 1.035 113 V CA -0.688 61.166 62.300 -0.744 0.000 0.873 113 V CB 1.599 32.708 31.823 -1.190 0.000 0.992 113 V HN 1.043 nan 8.190 nan 0.000 0.428 114 M N 5.478 124.830 119.600 -0.412 0.000 2.311 114 M HA 0.727 5.207 4.480 0.000 0.000 0.325 114 M C -2.159 174.107 176.300 -0.055 0.000 1.061 114 M CA -0.557 54.600 55.300 -0.238 0.000 0.957 114 M CB 1.774 34.279 32.600 -0.159 0.000 1.646 114 M HN 0.658 nan 8.290 nan 0.000 0.434 115 F N 6.876 126.731 119.950 -0.158 0.000 2.585 115 F HA 0.588 5.115 4.527 0.000 0.000 0.319 115 F C -1.853 173.934 175.800 -0.022 0.000 1.165 115 F CA -1.018 56.955 58.000 -0.045 0.000 0.949 115 F CB 1.329 40.383 39.000 0.090 0.000 1.218 115 F HN 0.483 nan 8.300 nan 0.000 0.453 116 I N 8.062 128.299 120.570 -0.555 0.000 2.698 116 I HA 0.261 4.431 4.170 0.000 0.000 0.276 116 I C -2.641 173.137 176.117 -0.566 0.000 1.166 116 I CA -1.539 59.474 61.300 -0.477 0.000 1.101 116 I CB 1.144 39.002 38.000 -0.236 0.000 1.305 116 I HN 0.293 nan 8.210 nan 0.000 0.526 117 P HA 0.311 nan 4.420 nan 0.000 0.280 117 P C -0.362 176.775 177.300 -0.273 0.000 1.244 117 P CA -0.087 62.717 63.100 -0.494 0.000 0.784 117 P CB 1.874 33.294 31.700 -0.467 0.000 0.913 118 A N 3.953 126.649 122.820 -0.207 0.000 2.309 118 A HA 0.480 4.800 4.320 0.000 0.000 0.298 118 A C -0.090 177.355 177.584 -0.232 0.000 1.165 118 A CA -0.333 51.586 52.037 -0.197 0.000 0.821 118 A CB 0.481 19.390 19.000 -0.153 0.000 1.102 118 A HN 0.597 nan 8.150 nan 0.000 0.500 119 Q N 0.549 120.117 119.800 -0.387 0.000 2.389 119 Q HA 0.471 4.811 4.340 0.000 0.000 0.277 119 Q C -0.900 174.822 176.000 -0.463 0.000 1.082 119 Q CA -0.763 54.798 55.803 -0.404 0.000 0.810 119 Q CB 2.943 31.426 28.738 -0.424 0.000 1.374 119 Q HN 0.765 nan 8.270 nan 0.000 0.422 120 R N 2.074 122.431 120.500 -0.239 0.000 2.310 120 R HA 0.484 4.824 4.340 0.000 0.000 0.324 120 R C -1.623 174.654 176.300 -0.039 0.000 0.955 120 R CA -0.565 55.449 56.100 -0.144 0.000 0.830 120 R CB 0.742 30.996 30.300 -0.076 0.000 1.154 120 R HN 0.531 nan 8.270 nan 0.000 0.458 121 L N 2.604 123.866 121.223 0.064 0.000 2.334 121 L HA 0.496 4.836 4.340 0.000 0.000 0.276 121 L C -1.140 175.881 176.870 0.252 0.000 1.014 121 L CA 0.025 54.990 54.840 0.209 0.000 0.815 121 L CB 2.381 44.693 42.059 0.422 0.000 1.268 121 L HN 0.494 nan 8.230 nan 0.000 0.428 122 S N 4.777 120.602 115.700 0.209 0.000 2.474 122 S HA 0.730 5.200 4.470 0.000 0.000 0.321 122 S C -0.908 173.832 174.600 0.234 0.000 1.080 122 S CA -0.379 57.929 58.200 0.179 0.000 1.106 122 S CB 0.379 63.619 63.200 0.067 0.000 0.984 122 S HN 0.492 nan 8.310 nan 0.000 0.464 123 F N 0.405 120.365 119.950 0.017 0.000 2.631 123 F HA 0.723 5.250 4.527 0.000 0.000 0.328 123 F C -0.625 175.178 175.800 0.004 0.000 1.067 123 F CA -1.843 56.157 58.000 0.001 0.000 0.969 123 F CB 0.674 39.660 39.000 -0.023 0.000 1.332 123 F HN 0.277 nan 8.300 nan 0.000 0.490 124 M N 2.803 122.406 119.600 0.006 0.000 2.227 124 M HA 0.383 4.863 4.480 0.000 0.000 0.349 124 M C -0.775 175.445 176.300 -0.133 0.000 1.443 124 M CA 0.049 55.303 55.300 -0.078 0.000 1.110 124 M CB 0.484 33.098 32.600 0.023 0.000 1.773 124 M HN 0.730 nan 8.290 nan 0.000 0.463 125 c N 3.722 122.185 118.600 -0.228 0.000 2.832 125 c HA 0.293 4.863 4.570 0.000 0.000 0.383 125 c C -1.134 172.899 174.090 -0.094 0.000 1.046 125 c CA -0.885 55.347 56.329 -0.162 0.000 1.242 125 c CB 1.360 43.657 42.510 -0.354 0.000 1.693 125 c HN 0.884 nan 8.230 nan 0.000 0.497 126 D N 6.920 127.298 120.400 -0.037 0.000 2.365 126 D HA 0.323 4.963 4.640 0.000 0.000 0.237 126 D C -1.276 175.003 176.300 -0.035 0.000 1.190 126 D CA -1.697 52.283 54.000 -0.033 0.000 0.867 126 D CB 1.449 42.236 40.800 -0.021 0.000 1.050 126 D HN 0.537 nan 8.370 nan 0.000 0.491 127 P HA 0.032 nan 4.420 nan 0.000 0.255 127 P C -0.042 177.220 177.300 -0.064 0.000 1.301 127 P CA -0.220 62.847 63.100 -0.055 0.000 0.817 127 P CB -0.115 31.584 31.700 -0.000 0.000 1.259 128 T N 1.134 115.660 114.554 -0.046 0.000 2.778 128 T HA 0.273 4.623 4.350 0.000 0.000 0.282 128 T C 1.476 176.141 174.700 -0.059 0.000 0.983 128 T CA 1.717 63.794 62.100 -0.038 0.000 1.193 128 T CB -0.402 68.449 68.868 -0.028 0.000 0.938 128 T HN 0.406 nan 8.240 nan 0.000 0.523 129 G N 2.468 111.237 108.800 -0.051 0.000 2.179 129 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 129 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 129 G C 1.046 175.895 174.900 -0.085 0.000 0.990 129 G CA 0.102 45.166 45.100 -0.060 0.000 0.646 129 G HN 0.698 nan 8.290 nan 0.000 0.517 130 V N 1.835 121.689 119.914 -0.100 0.000 2.867 130 V HA -0.018 4.102 4.120 0.000 0.000 0.260 130 V C 2.145 178.231 176.094 -0.014 0.000 1.099 130 V CA 2.803 65.032 62.300 -0.117 0.000 1.122 130 V CB -0.167 31.617 31.823 -0.065 0.000 0.708 130 V HN 0.653 nan 8.190 nan 0.000 0.490 131 D N -0.314 120.083 120.400 -0.006 0.000 2.328 131 D HA 0.056 4.696 4.640 0.000 0.000 0.221 131 D C 1.047 177.337 176.300 -0.016 0.000 1.072 131 D CA 0.724 54.722 54.000 -0.002 0.000 0.850 131 D CB -0.089 40.713 40.800 0.003 0.000 0.922 131 D HN 0.606 nan 8.370 nan 0.000 0.516 132 S N -0.870 114.814 115.700 -0.027 0.000 2.690 132 S HA 0.283 4.753 4.470 0.000 0.000 0.285 132 S C 1.040 175.625 174.600 -0.024 0.000 1.135 132 S CA -0.633 57.552 58.200 -0.026 0.000 1.020 132 S CB 2.155 65.337 63.200 -0.031 0.000 1.159 132 S HN 0.023 nan 8.310 nan 0.000 0.534 133 E N 0.151 120.338 120.200 -0.021 0.000 2.127 133 E HA -0.067 4.283 4.350 0.000 0.000 0.191 133 E C 1.767 178.356 176.600 -0.019 0.000 0.964 133 E CA 0.678 57.068 56.400 -0.016 0.000 0.832 133 E CB -0.148 29.545 29.700 -0.013 0.000 0.790 133 E HN 0.795 nan 8.360 nan 0.000 0.465 134 E N 0.709 120.895 120.200 -0.024 0.000 2.478 134 E HA 0.000 4.350 4.350 0.000 0.000 0.198 134 E C 1.045 177.620 176.600 -0.041 0.000 1.046 134 E CA 0.843 57.228 56.400 -0.025 0.000 0.870 134 E CB -0.069 29.617 29.700 -0.023 0.000 0.818 134 E HN 0.275 nan 8.360 nan 0.000 0.527 135 G N 0.392 109.157 108.800 -0.058 0.000 2.645 135 G HA2 -0.271 3.689 3.960 0.000 0.000 0.239 135 G HA3 -0.271 3.689 3.960 0.000 0.000 0.239 135 G C -0.612 174.195 174.900 -0.154 0.000 1.331 135 G CA 0.022 45.056 45.100 -0.109 0.000 0.890 135 G HN 0.567 nan 8.290 nan 0.000 0.572 136 V N -0.380 119.365 119.914 -0.283 0.000 2.876 136 V HA 0.818 4.938 4.120 0.000 0.000 0.312 136 V C 0.121 176.078 176.094 -0.227 0.000 1.085 136 V CA 0.323 62.461 62.300 -0.270 0.000 0.945 136 V CB 2.280 33.899 31.823 -0.341 0.000 1.017 136 V HN 1.388 nan 8.190 nan 0.000 0.428 137 T N 4.946 119.456 114.554 -0.073 0.000 2.797 137 T HA 0.585 4.935 4.350 0.000 0.000 0.279 137 T C -0.740 174.018 174.700 0.098 0.000 0.991 137 T CA -0.207 61.916 62.100 0.039 0.000 0.979 137 T CB 0.978 69.867 68.868 0.035 0.000 0.943 137 T HN 0.810 nan 8.240 nan 0.000 0.444 138 c N 2.411 121.142 118.600 0.219 0.000 2.889 138 c HA 0.996 5.566 4.570 0.000 0.000 0.307 138 c C -0.340 173.895 174.090 0.243 0.000 1.251 138 c CA -0.283 56.200 56.329 0.256 0.000 1.593 138 c CB 1.295 44.023 42.510 0.362 0.000 2.104 138 c HN 1.082 nan 8.230 nan 0.000 0.476 139 A N 0.888 123.850 122.820 0.236 0.000 2.606 139 A HA 0.867 5.187 4.320 0.000 0.000 0.293 139 A C -1.579 176.034 177.584 0.047 0.000 1.082 139 A CA -0.437 51.658 52.037 0.096 0.000 0.685 139 A CB 1.601 20.624 19.000 0.038 0.000 1.284 139 A HN 1.612 nan 8.150 nan 0.000 0.408 140 V N 1.236 121.045 119.914 -0.174 0.000 2.711 140 V HA 0.551 4.671 4.120 0.000 0.000 0.304 140 V C -1.207 174.651 176.094 -0.393 0.000 1.097 140 V CA -0.693 61.414 62.300 -0.322 0.000 0.906 140 V CB 1.865 33.271 31.823 -0.696 0.000 1.015 140 V HN 0.899 nan 8.190 nan 0.000 0.427 141 K N 5.775 125.946 120.400 -0.382 0.000 2.172 141 K HA 0.597 4.917 4.320 0.000 0.000 0.276 141 K C -1.416 174.690 176.600 -0.824 0.000 1.013 141 K CA -0.086 55.951 56.287 -0.417 0.000 0.913 141 K CB 1.301 33.642 32.500 -0.265 0.000 1.055 141 K HN 0.552 nan 8.250 nan 0.000 0.461 142 F N 0.494 120.185 119.950 -0.433 0.000 2.495 142 F HA 0.630 5.157 4.527 0.000 0.000 0.327 142 F C 0.803 176.432 175.800 -0.285 0.000 1.103 142 F CA -0.348 57.450 58.000 -0.337 0.000 0.949 142 F CB 2.345 41.348 39.000 0.004 0.000 1.142 142 F HN 0.648 nan 8.300 nan 0.000 0.457 143 G N 0.243 109.036 108.800 -0.012 0.000 2.488 143 G HA2 0.397 4.357 3.960 0.000 0.000 0.301 143 G HA3 0.397 4.357 3.960 0.000 0.000 0.301 143 G C -1.657 173.484 174.900 0.400 0.000 1.339 143 G CA -0.857 44.367 45.100 0.207 0.000 0.803 143 G HN 0.617 nan 8.290 nan 0.000 0.482 144 S N -0.804 115.128 115.700 0.385 0.000 2.580 144 S HA 0.251 4.721 4.470 0.000 0.000 0.274 144 S C 0.755 175.636 174.600 0.469 0.000 1.329 144 S CA -0.211 58.234 58.200 0.408 0.000 1.036 144 S CB 0.533 63.959 63.200 0.377 0.000 0.919 144 S HN 0.595 nan 8.310 nan 0.000 0.515 145 W N 3.844 125.280 121.300 0.227 0.000 2.576 145 W HA 0.067 4.727 4.660 0.000 0.000 0.275 145 W C 1.097 177.657 176.519 0.067 0.000 1.241 145 W CA 1.162 58.584 57.345 0.128 0.000 1.328 145 W CB 0.186 29.701 29.460 0.091 0.000 1.092 145 W HN 0.698 nan 8.180 nan 0.000 0.586 146 V N -3.461 116.540 119.914 0.144 0.000 3.548 146 V HA 0.274 4.395 4.120 0.000 0.000 0.279 146 V C -0.476 175.542 176.094 -0.127 0.000 1.446 146 V CA -0.136 62.129 62.300 -0.059 0.000 1.023 146 V CB -0.796 30.955 31.823 -0.121 0.000 0.820 146 V HN -0.084 nan 8.190 nan 0.000 0.438 147 Y N 2.770 123.145 120.300 0.126 0.000 2.330 147 Y HA 0.713 5.264 4.550 0.000 0.000 0.336 147 Y C 1.106 177.014 175.900 0.013 0.000 1.036 147 Y CA 0.005 58.156 58.100 0.085 0.000 1.125 147 Y CB 1.683 40.215 38.460 0.120 0.000 1.194 147 Y HN 0.316 nan 8.280 nan 0.000 0.469 148 S N 0.707 116.421 115.700 0.023 0.000 2.671 148 S HA 0.381 4.851 4.470 0.000 0.000 0.272 148 S C 1.488 175.936 174.600 -0.253 0.000 1.174 148 S CA -0.248 57.696 58.200 -0.427 0.000 1.004 148 S CB 0.921 63.599 63.200 -0.871 0.000 1.077 148 S HN 0.877 nan 8.310 nan 0.000 0.553 149 G N -0.441 108.094 108.800 -0.443 0.000 2.509 149 G HA2 -0.023 3.937 3.960 0.000 0.000 0.218 149 G HA3 -0.023 3.937 3.960 0.000 0.000 0.218 149 G C 0.786 175.674 174.900 -0.020 0.000 1.124 149 G CA 0.176 45.148 45.100 -0.212 0.000 0.776 149 G HN 0.560 nan 8.290 nan 0.000 0.547 150 F N 0.889 120.750 119.950 -0.148 0.000 2.325 150 F HA 0.133 4.660 4.527 0.000 0.000 0.299 150 F C 2.418 178.192 175.800 -0.044 0.000 1.090 150 F CA 0.801 58.751 58.000 -0.084 0.000 1.392 150 F CB -0.056 38.893 39.000 -0.084 0.000 1.053 150 F HN 0.224 nan 8.300 nan 0.000 0.521 151 E N -0.779 119.522 120.200 0.168 0.000 2.228 151 E HA 0.242 4.592 4.350 0.000 0.000 0.197 151 E C 0.220 176.808 176.600 -0.019 0.000 0.909 151 E CA 0.449 56.904 56.400 0.091 0.000 0.911 151 E CB 0.646 30.486 29.700 0.234 0.000 0.887 151 E HN 0.062 nan 8.360 nan 0.000 0.481 152 I N 1.648 122.223 120.570 0.010 0.000 2.418 152 I HA 0.248 4.418 4.170 0.000 0.000 0.287 152 I C -1.032 175.108 176.117 0.038 0.000 1.008 152 I CA -0.889 60.410 61.300 -0.001 0.000 1.104 152 I CB 1.658 39.669 38.000 0.018 0.000 1.264 152 I HN -0.043 nan 8.210 nan 0.000 0.438 153 D N 7.019 127.444 120.400 0.040 0.000 2.177 153 D HA 0.508 5.148 4.640 0.000 0.000 0.247 153 D C -0.803 175.535 176.300 0.063 0.000 1.063 153 D CA -0.087 53.940 54.000 0.045 0.000 0.867 153 D CB 1.378 42.203 40.800 0.041 0.000 1.168 153 D HN 0.301 nan 8.370 nan 0.000 0.445 154 L N 3.102 124.363 121.223 0.064 0.000 2.334 154 L HA 0.539 4.879 4.340 0.000 0.000 0.275 154 L C 0.187 177.094 176.870 0.061 0.000 1.036 154 L CA -0.732 54.153 54.840 0.075 0.000 0.807 154 L CB 1.473 43.585 42.059 0.089 0.000 1.231 154 L HN 0.354 nan 8.230 nan 0.000 0.438 155 K N 0.987 121.422 120.400 0.059 0.000 2.546 155 K HA 0.547 4.867 4.320 0.000 0.000 0.264 155 K C -1.302 175.321 176.600 0.039 0.000 0.937 155 K CA -0.555 55.759 56.287 0.045 0.000 0.833 155 K CB 2.306 34.830 32.500 0.040 0.000 1.378 155 K HN 0.646 nan 8.250 nan 0.000 0.432 156 T N -0.410 114.164 114.554 0.033 0.000 2.888 156 T HA 0.281 4.631 4.350 0.000 0.000 0.284 156 T C 0.225 174.933 174.700 0.014 0.000 1.017 156 T CA -0.764 61.351 62.100 0.025 0.000 1.022 156 T CB 1.470 70.358 68.868 0.034 0.000 1.013 156 T HN 0.496 nan 8.240 nan 0.000 0.465 157 D N 0.539 120.941 120.400 0.004 0.000 2.277 157 D HA 0.112 4.752 4.640 0.000 0.000 0.208 157 D C 0.818 177.120 176.300 0.003 0.000 0.962 157 D CA 1.102 55.102 54.000 -0.001 0.000 0.865 157 D CB 0.486 41.278 40.800 -0.012 0.000 0.939 157 D HN 0.748 nan 8.370 nan 0.000 0.510 158 T N -1.580 112.979 114.554 0.009 0.000 2.775 158 T HA 0.099 4.449 4.350 0.000 0.000 0.320 158 T C -0.712 173.998 174.700 0.017 0.000 1.597 158 T CA -0.638 61.468 62.100 0.011 0.000 1.022 158 T CB 1.297 70.169 68.868 0.007 0.000 1.485 158 T HN -0.401 nan 8.240 nan 0.000 0.494 159 D N 0.590 120.999 120.400 0.014 0.000 2.249 159 D HA 0.097 4.737 4.640 0.000 0.000 0.205 159 D C 0.337 176.644 176.300 0.013 0.000 0.962 159 D CA 0.906 54.915 54.000 0.015 0.000 0.860 159 D CB 0.343 41.150 40.800 0.011 0.000 0.955 159 D HN 0.365 nan 8.370 nan 0.000 0.505 160 Q N 1.023 120.831 119.800 0.012 0.000 2.322 160 Q HA 0.230 4.570 4.340 0.000 0.000 0.256 160 Q C -0.228 175.782 176.000 0.016 0.000 0.960 160 Q CA -0.423 55.386 55.803 0.010 0.000 0.934 160 Q CB 1.882 30.625 28.738 0.008 0.000 1.200 160 Q HN -0.073 nan 8.270 nan 0.000 0.435 161 V N 2.577 122.500 119.914 0.015 0.000 2.673 161 V HA -0.106 4.014 4.120 0.000 0.000 0.303 161 V C 0.670 176.784 176.094 0.034 0.000 1.046 161 V CA -0.029 62.289 62.300 0.030 0.000 1.126 161 V CB 0.410 32.241 31.823 0.013 0.000 0.934 161 V HN 0.620 nan 8.190 nan 0.000 0.487 162 D N 4.499 124.927 120.400 0.046 0.000 2.346 162 D HA 0.082 4.722 4.640 0.000 0.000 0.267 162 D C 0.585 176.929 176.300 0.074 0.000 1.320 162 D CA 0.329 54.357 54.000 0.046 0.000 0.951 162 D CB 0.413 41.234 40.800 0.036 0.000 1.079 162 D HN 0.496 nan 8.370 nan 0.000 0.509 163 L N 2.777 124.039 121.223 0.065 0.000 2.700 163 L HA 0.021 4.361 4.340 0.000 0.000 0.234 163 L C 2.152 179.095 176.870 0.120 0.000 1.156 163 L CA -0.049 54.849 54.840 0.097 0.000 0.946 163 L CB -0.094 41.976 42.059 0.018 0.000 1.216 163 L HN 0.340 nan 8.230 nan 0.000 0.493 164 S N -0.752 115.001 115.700 0.088 0.000 2.419 164 S HA -0.128 4.342 4.470 0.000 0.000 0.233 164 S C 1.517 176.174 174.600 0.096 0.000 1.016 164 S CA 1.086 59.332 58.200 0.076 0.000 0.974 164 S CB -0.208 63.021 63.200 0.049 0.000 0.786 164 S HN 0.465 nan 8.310 nan 0.000 0.492 165 S N -0.662 115.108 115.700 0.116 0.000 2.624 165 S HA 0.339 4.809 4.470 0.000 0.000 0.246 165 S C -0.405 174.282 174.600 0.144 0.000 1.072 165 S CA -0.878 57.385 58.200 0.106 0.000 1.045 165 S CB -0.748 62.488 63.200 0.060 0.000 0.851 165 S HN 0.483 nan 8.310 nan 0.000 0.480 166 Y N 2.942 123.289 120.300 0.078 0.000 2.402 166 Y HA 0.322 4.872 4.550 0.000 0.000 0.333 166 Y C 0.262 176.257 175.900 0.158 0.000 1.076 166 Y CA -1.059 57.104 58.100 0.106 0.000 1.299 166 Y CB 0.211 38.721 38.460 0.082 0.000 1.197 166 Y HN 0.432 nan 8.280 nan 0.000 0.517 167 Y N 6.255 126.297 120.300 -0.431 0.000 2.852 167 Y HA -0.008 4.542 4.550 0.000 0.000 0.343 167 Y C 1.028 176.926 175.900 -0.004 0.000 1.280 167 Y CA -0.151 57.819 58.100 -0.217 0.000 1.604 167 Y CB 0.220 38.505 38.460 -0.291 0.000 1.216 167 Y HN 0.836 nan 8.280 nan 0.000 0.541 168 A N 3.870 126.695 122.820 0.007 0.000 1.978 168 A HA -0.134 4.186 4.320 0.000 0.000 0.220 168 A C 1.845 179.216 177.584 -0.355 0.000 1.170 168 A CA 1.901 53.879 52.037 -0.098 0.000 0.636 168 A CB -0.384 18.611 19.000 -0.010 0.000 0.810 168 A HN 0.641 nan 8.150 nan 0.000 0.448 169 S N -0.357 114.745 115.700 -0.996 0.000 2.588 169 S HA 0.242 4.712 4.470 0.000 0.000 0.245 169 S C 0.528 174.654 174.600 -0.789 0.000 1.021 169 S CA 0.106 57.829 58.200 -0.795 0.000 1.006 169 S CB -0.095 62.783 63.200 -0.537 0.000 0.830 169 S HN 0.558 nan 8.310 nan 0.000 0.468 170 S N 1.672 116.977 115.700 -0.658 0.000 2.560 170 S HA 0.078 4.548 4.470 0.000 0.000 0.276 170 S C 1.425 176.028 174.600 0.005 0.000 1.350 170 S CA -0.093 58.058 58.200 -0.080 0.000 1.024 170 S CB 0.442 63.734 63.200 0.155 0.000 0.864 170 S HN 0.191 nan 8.310 nan 0.000 0.536 171 K N 1.665 122.114 120.400 0.082 0.000 2.283 171 K HA 0.022 4.342 4.320 0.000 0.000 0.202 171 K C -0.426 176.005 176.600 -0.281 0.000 1.048 171 K CA 0.989 57.204 56.287 -0.119 0.000 0.948 171 K CB -0.182 32.221 32.500 -0.161 0.000 0.742 171 K HN 0.652 nan 8.250 nan 0.000 0.458 172 Y N 0.148 120.551 120.300 0.171 0.000 2.485 172 Y HA 0.303 4.853 4.550 0.000 0.000 0.345 172 Y C 0.031 176.075 175.900 0.240 0.000 0.998 172 Y CA -1.202 57.041 58.100 0.239 0.000 1.059 172 Y CB 1.635 40.299 38.460 0.341 0.000 1.234 172 Y HN -0.131 nan 8.280 nan 0.000 0.461 173 E N 3.151 123.541 120.200 0.317 0.000 2.171 173 E HA 0.403 4.753 4.350 0.000 0.000 0.271 173 E C -1.234 175.428 176.600 0.103 0.000 0.916 173 E CA -0.736 55.756 56.400 0.152 0.000 0.774 173 E CB 0.930 30.683 29.700 0.087 0.000 1.128 173 E HN 0.491 nan 8.360 nan 0.000 0.403 174 I N 6.362 126.862 120.570 -0.116 0.000 2.396 174 I HA 0.030 4.200 4.170 0.000 0.000 0.289 174 I C 1.111 177.201 176.117 -0.045 0.000 1.056 174 I CA 0.176 61.399 61.300 -0.128 0.000 1.365 174 I CB 0.833 38.589 38.000 -0.407 0.000 1.407 174 I HN 0.790 nan 8.210 nan 0.000 0.509 175 L N 4.447 125.687 121.223 0.028 0.000 2.354 175 L HA 0.093 4.433 4.340 0.000 0.000 0.212 175 L C 0.686 177.559 176.870 0.005 0.000 1.091 175 L CA 0.453 55.303 54.840 0.016 0.000 0.828 175 L CB -0.022 42.055 42.059 0.030 0.000 0.973 175 L HN 0.804 nan 8.230 nan 0.000 0.461 176 S N -0.805 114.902 115.700 0.011 0.000 2.565 176 S HA 0.754 5.224 4.470 0.000 0.000 0.274 176 S C -1.256 173.345 174.600 0.002 0.000 1.144 176 S CA -0.317 57.885 58.200 0.002 0.000 0.849 176 S CB 2.148 65.354 63.200 0.011 0.000 1.103 176 S HN 0.082 nan 8.310 nan 0.000 0.455 177 A N 1.422 124.235 122.820 -0.012 0.000 2.459 177 A HA 0.846 5.166 4.320 0.000 0.000 0.296 177 A C -0.586 176.985 177.584 -0.021 0.000 1.039 177 A CA -0.604 51.420 52.037 -0.022 0.000 0.698 177 A CB 1.879 20.858 19.000 -0.035 0.000 1.261 177 A HN 0.960 nan 8.150 nan 0.000 0.405 178 T N 2.436 116.969 114.554 -0.035 0.000 2.971 178 T HA 0.531 4.881 4.350 0.000 0.000 0.304 178 T C -1.162 173.509 174.700 -0.047 0.000 1.038 178 T CA -0.386 61.697 62.100 -0.027 0.000 1.007 178 T CB 1.304 70.163 68.868 -0.015 0.000 1.055 178 T HN 0.740 nan 8.240 nan 0.000 0.451 179 Q N 1.742 121.532 119.800 -0.016 0.000 2.327 179 Q HA 0.707 5.047 4.340 0.000 0.000 0.270 179 Q C -1.272 174.740 176.000 0.020 0.000 1.022 179 Q CA -1.044 54.759 55.803 0.000 0.000 0.773 179 Q CB 1.375 30.155 28.738 0.070 0.000 1.251 179 Q HN 0.488 nan 8.270 nan 0.000 0.457 180 T N 1.022 115.587 114.554 0.018 0.000 2.937 180 T HA 0.364 4.714 4.350 0.000 0.000 0.297 180 T C -0.541 174.180 174.700 0.036 0.000 0.991 180 T CA -0.813 61.301 62.100 0.025 0.000 0.990 180 T CB 1.680 70.557 68.868 0.016 0.000 0.991 180 T HN 0.572 nan 8.240 nan 0.000 0.440 181 R N 2.428 122.953 120.500 0.041 0.000 2.489 181 R HA 0.229 4.570 4.340 0.000 0.000 0.287 181 R C -0.536 175.790 176.300 0.043 0.000 1.053 181 R CA 0.160 56.288 56.100 0.046 0.000 1.036 181 R CB 0.466 30.792 30.300 0.044 0.000 0.966 181 R HN 0.661 nan 8.270 nan 0.000 0.432 182 Q N 2.358 122.187 119.800 0.049 0.000 2.372 182 Q HA 0.424 4.764 4.340 0.000 0.000 0.273 182 Q C -1.510 174.521 176.000 0.051 0.000 1.078 182 Q CA -0.982 54.851 55.803 0.051 0.000 0.806 182 Q CB 3.104 31.875 28.738 0.055 0.000 1.332 182 Q HN 0.357 nan 8.270 nan 0.000 0.435 183 V N 2.525 122.468 119.914 0.048 0.000 2.380 183 V HA 0.284 4.405 4.120 0.000 0.000 0.286 183 V C -0.663 175.456 176.094 0.041 0.000 1.015 183 V CA -0.611 61.704 62.300 0.025 0.000 0.834 183 V CB 1.545 33.382 31.823 0.024 0.000 1.009 183 V HN 0.712 nan 8.190 nan 0.000 0.428 184 Q N 2.160 121.969 119.800 0.015 0.000 2.215 184 Q HA 0.623 4.963 4.340 0.000 0.000 0.256 184 Q C -1.160 174.787 176.000 -0.088 0.000 0.972 184 Q CA -0.498 55.337 55.803 0.054 0.000 0.889 184 Q CB 1.708 30.511 28.738 0.108 0.000 1.281 184 Q HN 0.800 nan 8.270 nan 0.000 0.456 185 H N -0.075 119.033 119.070 0.063 0.000 2.690 185 H HA 0.432 4.988 4.556 0.000 0.000 0.368 185 H C -1.244 174.172 175.328 0.146 0.000 1.150 185 H CA -0.489 55.583 56.048 0.039 0.000 1.174 185 H CB 0.862 30.647 29.762 0.038 0.000 1.684 185 H HN 0.453 nan 8.280 nan 0.000 0.538 186 Y N -0.195 120.155 120.300 0.083 0.000 2.488 186 Y HA 0.164 4.714 4.550 0.000 0.000 0.325 186 Y C 1.761 177.686 175.900 0.042 0.000 1.204 186 Y CA -1.184 56.914 58.100 -0.003 0.000 1.229 186 Y CB 1.065 39.450 38.460 -0.124 0.000 1.274 186 Y HN 0.748 nan 8.280 nan 0.000 0.493 187 S N -0.110 115.698 115.700 0.181 0.000 2.343 187 S HA -0.228 4.242 4.470 0.000 0.000 0.219 187 S C 2.155 176.812 174.600 0.095 0.000 1.033 187 S CA 1.294 59.556 58.200 0.103 0.000 1.014 187 S CB -1.389 61.843 63.200 0.053 0.000 0.915 187 S HN 0.917 nan 8.310 nan 0.000 0.435 188 C N 2.786 122.138 119.300 0.088 0.000 2.336 188 C HA -0.114 4.346 4.460 0.000 0.000 0.272 188 C C 1.583 176.626 174.990 0.088 0.000 1.160 188 C CA -0.418 58.644 59.018 0.073 0.000 1.783 188 C CB -2.253 25.526 27.740 0.066 0.000 2.050 188 C HN 0.700 nan 8.230 nan 0.000 0.443 189 C N 1.789 121.160 119.300 0.119 0.000 2.281 189 C HA 0.495 4.955 4.460 0.000 0.000 0.325 189 C C -0.563 174.511 174.990 0.140 0.000 1.282 189 C CA -1.044 58.047 59.018 0.122 0.000 1.640 189 C CB 0.370 28.192 27.740 0.138 0.000 2.288 189 C HN 0.534 nan 8.230 nan 0.000 0.507 190 P HA -0.089 nan 4.420 nan 0.000 0.230 190 P C 0.336 177.702 177.300 0.109 0.000 1.158 190 P CA 1.336 64.512 63.100 0.126 0.000 0.769 190 P CB 0.206 31.979 31.700 0.122 0.000 0.807 191 E N 0.751 120.924 120.200 -0.045 0.000 2.231 191 E HA 0.374 4.725 4.350 0.000 0.000 0.277 191 E C -2.853 173.336 176.600 -0.685 0.000 0.999 191 E CA -3.187 52.883 56.400 -0.548 0.000 0.827 191 E CB 0.475 29.735 29.700 -0.735 0.000 1.101 191 E HN 0.014 nan 8.360 nan 0.000 0.393 192 P HA 0.083 nan 4.420 nan 0.000 0.268 192 P C -1.292 175.443 177.300 -0.941 0.000 1.205 192 P CA 0.317 62.837 63.100 -0.967 0.000 0.771 192 P CB 0.067 31.395 31.700 -0.621 0.000 0.858 193 Y N 1.931 121.910 120.300 -0.535 0.000 2.425 193 Y HA 0.536 5.086 4.550 0.000 0.000 0.344 193 Y C 0.020 175.817 175.900 -0.173 0.000 0.969 193 Y CA -0.718 57.185 58.100 -0.329 0.000 1.052 193 Y CB 1.307 39.522 38.460 -0.408 0.000 1.215 193 Y HN 0.139 nan 8.280 nan 0.000 0.451 194 I N 3.064 123.667 120.570 0.055 0.000 2.465 194 I HA 0.384 4.554 4.170 0.000 0.000 0.291 194 I C -0.835 175.360 176.117 0.130 0.000 1.014 194 I CA -0.682 60.657 61.300 0.064 0.000 1.093 194 I CB 1.666 39.686 38.000 0.033 0.000 1.267 194 I HN 0.685 nan 8.210 nan 0.000 0.431 195 D N 4.269 124.735 120.400 0.108 0.000 2.552 195 D HA 0.687 5.327 4.640 0.000 0.000 0.239 195 D C -1.419 174.925 176.300 0.072 0.000 1.139 195 D CA -0.716 53.336 54.000 0.086 0.000 0.914 195 D CB 1.790 42.623 40.800 0.054 0.000 1.461 195 D HN 0.127 nan 8.370 nan 0.000 0.462 196 V N 1.178 121.141 119.914 0.083 0.000 2.384 196 V HA 0.403 4.523 4.120 0.000 0.000 0.287 196 V C -0.516 175.613 176.094 0.059 0.000 1.020 196 V CA -0.871 61.485 62.300 0.094 0.000 0.850 196 V CB 1.166 33.085 31.823 0.161 0.000 0.987 196 V HN 0.602 nan 8.190 nan 0.000 0.436 197 N N 4.014 122.723 118.700 0.015 0.000 2.408 197 N HA 0.303 5.043 4.740 0.000 0.000 0.257 197 N C -0.866 174.599 175.510 -0.076 0.000 1.064 197 N CA -0.356 52.677 53.050 -0.028 0.000 0.952 197 N CB 1.124 39.603 38.487 -0.012 0.000 1.093 197 N HN 0.556 nan 8.380 nan 0.000 0.490 198 L N 5.254 126.391 121.223 -0.143 0.000 2.260 198 L HA 0.460 4.800 4.340 0.000 0.000 0.289 198 L C -1.174 175.591 176.870 -0.174 0.000 1.057 198 L CA -0.403 54.280 54.840 -0.262 0.000 0.811 198 L CB 0.835 42.605 42.059 -0.481 0.000 1.184 198 L HN 0.289 nan 8.230 nan 0.000 0.429 199 V N 6.459 126.307 119.914 -0.111 0.000 2.385 199 V HA 0.387 4.507 4.120 0.000 0.000 0.277 199 V C -0.384 175.711 176.094 0.001 0.000 1.012 199 V CA -0.682 61.599 62.300 -0.032 0.000 0.832 199 V CB 1.392 33.210 31.823 -0.008 0.000 1.028 199 V HN 0.592 nan 8.190 nan 0.000 0.436 200 V N 3.304 123.246 119.914 0.047 0.000 2.459 200 V HA 0.703 4.823 4.120 0.000 0.000 0.295 200 V C -0.375 175.867 176.094 0.247 0.000 1.029 200 V CA -0.541 61.818 62.300 0.098 0.000 0.874 200 V CB 1.684 33.530 31.823 0.039 0.000 0.985 200 V HN 0.842 nan 8.190 nan 0.000 0.438 201 K N 6.068 126.593 120.400 0.209 0.000 2.235 201 K HA 0.686 5.006 4.320 0.000 0.000 0.266 201 K C -1.263 175.506 176.600 0.281 0.000 0.980 201 K CA -0.566 55.840 56.287 0.199 0.000 0.849 201 K CB 1.219 33.766 32.500 0.078 0.000 1.098 201 K HN 0.831 nan 8.250 nan 0.000 0.445 202 F N 1.283 121.253 119.950 0.033 0.000 2.685 202 F HA 0.636 5.163 4.527 0.000 0.000 0.315 202 F C -1.262 174.598 175.800 0.101 0.000 1.126 202 F CA -1.217 56.818 58.000 0.058 0.000 0.950 202 F CB 0.975 40.022 39.000 0.078 0.000 1.360 202 F HN 0.578 nan 8.300 nan 0.000 0.469 203 R N -0.229 120.398 120.500 0.213 0.000 2.766 203 R HA 0.558 4.898 4.340 0.000 0.000 0.270 203 R C -1.316 175.136 176.300 0.252 0.000 1.035 203 R CA -1.043 55.129 56.100 0.120 0.000 0.911 203 R CB 1.710 32.026 30.300 0.027 0.000 1.243 203 R HN 0.762 nan 8.270 nan 0.000 0.460 204 E N 0.357 120.619 120.200 0.104 0.000 2.585 204 E HA 0.125 4.475 4.350 0.000 0.000 0.256 204 E C 0.362 176.934 176.600 -0.048 0.000 1.383 204 E CA -0.250 56.099 56.400 -0.085 0.000 1.029 204 E CB 0.799 30.423 29.700 -0.126 0.000 1.044 204 E HN 0.451 nan 8.360 nan 0.000 0.595 205 R N -0.452 119.993 120.500 -0.092 0.000 2.144 205 R HA 0.214 4.554 4.340 0.000 0.000 0.195 205 R C 0.673 176.947 176.300 -0.043 0.000 1.077 205 R CA 0.917 56.987 56.100 -0.049 0.000 1.120 205 R CB 0.718 30.985 30.300 -0.055 0.000 1.060 205 R HN 0.456 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.469 120.500 -0.052 0.000 2.786 206 R HA 0.000 4.340 4.340 0.000 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535