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_B 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 0.000 175.985 176.000 -0.025 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 A N 1.399 124.208 122.820 -0.018 0.000 1.927 2 A HA -0.293 4.027 4.320 0.000 0.000 0.220 2 A C 1.809 179.378 177.584 -0.024 0.000 1.185 2 A CA 2.289 54.314 52.037 -0.021 0.000 0.639 2 A CB -0.847 18.145 19.000 -0.014 0.000 0.820 2 A HN 0.400 nan 8.150 nan 0.000 0.451 3 N N -0.415 118.276 118.700 -0.015 0.000 2.062 3 N HA -0.128 4.613 4.740 0.000 0.000 0.191 3 N C 1.661 177.141 175.510 -0.050 0.000 1.042 3 N CA 1.581 54.630 53.050 -0.002 0.000 0.845 3 N CB -0.680 37.820 38.487 0.022 0.000 1.024 3 N HN 0.408 nan 8.380 nan 0.000 0.424 4 L N 1.099 122.269 121.223 -0.090 0.000 2.081 4 L HA -0.071 4.269 4.340 0.000 0.000 0.212 4 L C 2.200 178.915 176.870 -0.259 0.000 1.080 4 L CA 1.428 56.144 54.840 -0.206 0.000 0.754 4 L CB -0.542 41.435 42.059 -0.137 0.000 0.893 4 L HN 0.183 nan 8.230 nan 0.000 0.433 5 M N -1.160 118.351 119.600 -0.148 0.000 2.086 5 M HA -0.240 4.240 4.480 0.000 0.000 0.261 5 M C 2.508 178.721 176.300 -0.145 0.000 1.067 5 M CA 1.969 57.191 55.300 -0.130 0.000 1.116 5 M CB -0.251 32.307 32.600 -0.069 0.000 1.348 5 M HN 0.243 nan 8.290 nan 0.000 0.407 6 R N 0.224 120.666 120.500 -0.096 0.000 2.073 6 R HA -0.201 4.139 4.340 0.000 0.000 0.234 6 R C 2.120 178.344 176.300 -0.128 0.000 1.134 6 R CA 1.612 57.683 56.100 -0.047 0.000 0.952 6 R CB -0.506 29.819 30.300 0.042 0.000 0.850 6 R HN 0.286 nan 8.270 nan 0.000 0.433 7 L N 1.691 122.740 121.223 -0.289 0.000 1.971 7 L HA -0.228 4.112 4.340 0.000 0.000 0.215 7 L C 1.939 178.286 176.870 -0.872 0.000 1.072 7 L CA 2.012 56.313 54.840 -0.899 0.000 0.758 7 L CB -0.522 40.792 42.059 -1.241 0.000 0.889 7 L HN 0.099 nan 8.230 nan 0.000 0.433 8 K N -0.902 119.016 120.400 -0.803 0.000 2.074 8 K HA -0.209 4.111 4.320 0.000 0.000 0.209 8 K C 2.351 178.669 176.600 -0.471 0.000 1.048 8 K CA 1.650 57.475 56.287 -0.770 0.000 0.926 8 K CB -0.410 31.804 32.500 -0.478 0.000 0.713 8 K HN 0.518 nan 8.250 nan 0.000 0.444 9 S N 1.374 116.912 115.700 -0.271 0.000 2.354 9 S HA -0.192 4.278 4.470 0.000 0.000 0.219 9 S C 1.465 175.980 174.600 -0.141 0.000 1.035 9 S CA 1.867 59.993 58.200 -0.123 0.000 1.037 9 S CB -0.355 62.800 63.200 -0.074 0.000 0.956 9 S HN 0.199 nan 8.310 nan 0.000 0.428 10 D N 0.979 121.276 120.400 -0.171 0.000 2.228 10 D HA -0.056 4.585 4.640 0.000 0.000 0.203 10 D C 1.803 177.994 176.300 -0.182 0.000 0.988 10 D CA 0.770 54.702 54.000 -0.114 0.000 0.864 10 D CB -0.285 40.507 40.800 -0.013 0.000 0.928 10 D HN 0.400 nan 8.370 nan 0.000 0.469 11 L N -1.179 119.799 121.223 -0.409 0.000 2.209 11 L HA -0.030 4.310 4.340 0.000 0.000 0.207 11 L C 1.488 178.214 176.870 -0.240 0.000 1.094 11 L CA 0.550 55.098 54.840 -0.486 0.000 0.790 11 L CB 0.089 41.548 42.059 -1.000 0.000 0.932 11 L HN -0.030 nan 8.230 nan 0.000 0.447 12 F N -1.367 118.567 119.950 -0.027 0.000 2.619 12 F HA 0.149 4.676 4.527 0.000 0.000 0.281 12 F C 1.657 177.465 175.800 0.014 0.000 1.065 12 F CA -0.118 57.888 58.000 0.010 0.000 1.304 12 F CB -0.348 38.651 39.000 -0.000 0.000 1.059 12 F HN -0.017 nan 8.300 nan 0.000 0.648 13 N N 0.253 119.053 118.700 0.167 0.000 2.314 13 N HA 0.092 4.832 4.740 0.000 0.000 0.200 13 N C 1.545 177.096 175.510 0.069 0.000 1.135 13 N CA 0.137 53.247 53.050 0.100 0.000 0.835 13 N CB 0.285 38.811 38.487 0.065 0.000 0.989 13 N HN 0.176 nan 8.380 nan 0.000 0.478 14 R N 0.632 121.173 120.500 0.070 0.000 2.005 14 R HA 0.166 4.506 4.340 0.000 0.000 0.213 14 R C 0.764 177.102 176.300 0.064 0.000 1.308 14 R CA 0.638 56.770 56.100 0.053 0.000 1.022 14 R CB -0.150 30.174 30.300 0.040 0.000 0.883 14 R HN 0.182 nan 8.270 nan 0.000 0.470 15 S N 0.477 116.225 115.700 0.079 0.000 2.722 15 S HA 0.579 5.049 4.470 0.000 0.000 0.292 15 S C -2.448 172.209 174.600 0.096 0.000 1.135 15 S CA -1.455 56.793 58.200 0.079 0.000 1.003 15 S CB 1.444 64.692 63.200 0.080 0.000 1.067 15 S HN 0.065 nan 8.310 nan 0.000 0.546 16 P HA 0.113 nan 4.420 nan 0.000 0.269 16 P C -0.074 177.296 177.300 0.116 0.000 1.217 16 P CA -0.338 62.812 63.100 0.084 0.000 0.783 16 P CB 0.236 31.973 31.700 0.060 0.000 0.898 17 M N 1.681 121.354 119.600 0.122 0.000 2.250 17 M HA 0.029 4.509 4.480 0.000 0.000 0.325 17 M C -0.085 176.324 176.300 0.181 0.000 1.084 17 M CA -0.230 55.173 55.300 0.172 0.000 1.161 17 M CB 0.090 32.785 32.600 0.159 0.000 1.481 17 M HN 0.317 nan 8.290 nan 0.000 0.449 18 Y N 6.013 126.373 120.300 0.100 0.000 2.721 18 Y HA 0.116 4.666 4.550 0.000 0.000 0.329 18 Y C -1.891 174.006 175.900 -0.005 0.000 1.211 18 Y CA -1.242 56.871 58.100 0.020 0.000 1.512 18 Y CB 0.324 38.776 38.460 -0.012 0.000 1.249 18 Y HN 0.467 nan 8.280 nan 0.000 0.549 19 P HA 0.231 nan 4.420 nan 0.000 0.249 19 P C -0.073 176.913 177.300 -0.524 0.000 1.229 19 P CA 0.989 63.870 63.100 -0.366 0.000 0.788 19 P CB 0.084 31.629 31.700 -0.259 0.000 1.072 20 G N 0.990 108.985 108.800 -1.342 0.000 2.699 20 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 20 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 20 G C -3.100 171.257 174.900 -0.905 0.000 1.301 20 G CA -0.893 43.529 45.100 -1.129 0.000 0.816 20 G HN 0.001 nan 8.290 nan 0.000 0.595 21 P HA 0.448 nan 4.420 nan 0.000 0.271 21 P C 0.357 177.580 177.300 -0.129 0.000 1.233 21 P CA 0.783 63.695 63.100 -0.314 0.000 0.789 21 P CB 1.071 32.545 31.700 -0.376 0.000 0.951 22 T N -3.625 110.901 114.554 -0.047 0.000 2.841 22 T HA 0.293 4.643 4.350 0.000 0.000 0.296 22 T C 0.995 175.711 174.700 0.026 0.000 1.166 22 T CA -0.899 61.219 62.100 0.030 0.000 1.007 22 T CB 1.733 70.600 68.868 -0.002 0.000 1.253 22 T HN 0.352 nan 8.240 nan 0.000 0.511 23 K N 0.121 120.544 120.400 0.038 0.000 2.113 23 K HA -0.206 4.114 4.320 0.000 0.000 0.208 23 K C 1.196 177.762 176.600 -0.057 0.000 1.047 23 K CA 2.216 58.496 56.287 -0.012 0.000 0.928 23 K CB -0.300 32.158 32.500 -0.069 0.000 0.716 23 K HN 0.584 nan 8.250 nan 0.000 0.446 24 D N 0.696 121.070 120.400 -0.043 0.000 2.123 24 D HA -0.081 4.559 4.640 0.000 0.000 0.200 24 D C 0.035 176.318 176.300 -0.029 0.000 0.976 24 D CA 1.063 55.037 54.000 -0.044 0.000 0.831 24 D CB 0.039 40.819 40.800 -0.033 0.000 0.974 24 D HN 0.225 nan 8.370 nan 0.000 0.469 25 D N 1.189 121.578 120.400 -0.019 0.000 2.483 25 D HA 0.243 4.883 4.640 0.000 0.000 0.281 25 D C -2.369 173.925 176.300 -0.009 0.000 1.174 25 D CA -1.319 52.677 54.000 -0.006 0.000 0.938 25 D CB 1.570 42.377 40.800 0.012 0.000 1.002 25 D HN 0.078 nan 8.370 nan 0.000 0.501 26 P HA 0.304 nan 4.420 nan 0.000 0.274 26 P C -0.567 176.723 177.300 -0.018 0.000 1.256 26 P CA -0.750 62.344 63.100 -0.010 0.000 0.795 26 P CB 1.002 32.710 31.700 0.013 0.000 1.038 27 L N -0.223 120.984 121.223 -0.026 0.000 2.472 27 L HA 0.556 4.896 4.340 0.000 0.000 0.260 27 L C -1.210 175.677 176.870 0.029 0.000 0.963 27 L CA -0.032 54.795 54.840 -0.021 0.000 0.829 27 L CB 2.017 44.011 42.059 -0.110 0.000 1.348 27 L HN 0.232 nan 8.230 nan 0.000 0.408 28 T N 3.606 118.203 114.554 0.072 0.000 2.786 28 T HA 0.661 5.011 4.350 0.000 0.000 0.283 28 T C -0.863 173.932 174.700 0.159 0.000 0.992 28 T CA -0.372 61.785 62.100 0.095 0.000 0.954 28 T CB 1.408 70.318 68.868 0.070 0.000 0.934 28 T HN 0.365 nan 8.240 nan 0.000 0.440 29 V N 3.731 123.743 119.914 0.162 0.000 2.435 29 V HA 0.488 4.608 4.120 0.000 0.000 0.290 29 V C 0.264 176.449 176.094 0.150 0.000 1.030 29 V CA -0.677 61.754 62.300 0.217 0.000 0.881 29 V CB 1.848 33.789 31.823 0.198 0.000 0.983 29 V HN 0.946 nan 8.190 nan 0.000 0.445 30 T N 6.395 121.035 114.554 0.144 0.000 2.788 30 T HA 0.549 4.899 4.350 0.000 0.000 0.296 30 T C -0.448 174.267 174.700 0.024 0.000 1.009 30 T CA -0.353 61.789 62.100 0.070 0.000 0.949 30 T CB 0.836 69.730 68.868 0.044 0.000 0.946 30 T HN 0.185 nan 8.240 nan 0.000 0.453 31 L N 2.856 124.072 121.223 -0.011 0.000 2.357 31 L HA 0.800 5.140 4.340 0.000 0.000 0.273 31 L C 0.742 177.516 176.870 -0.160 0.000 1.080 31 L CA 0.100 54.862 54.840 -0.130 0.000 0.803 31 L CB 1.266 43.264 42.059 -0.102 0.000 1.174 31 L HN 0.842 nan 8.230 nan 0.000 0.443 32 G N 1.944 110.539 108.800 -0.341 0.000 2.684 32 G HA2 0.515 4.475 3.960 0.000 0.000 0.289 32 G HA3 0.515 4.475 3.960 0.000 0.000 0.289 32 G C -1.633 172.992 174.900 -0.459 0.000 1.416 32 G CA -0.344 44.617 45.100 -0.230 0.000 1.235 32 G HN 0.155 nan 8.290 nan 0.000 0.576 33 F N 1.129 120.974 119.950 -0.174 0.000 2.421 33 F HA 0.601 5.128 4.527 0.000 0.000 0.337 33 F C 0.730 176.474 175.800 -0.094 0.000 1.105 33 F CA -0.446 57.433 58.000 -0.202 0.000 1.049 33 F CB 2.708 41.489 39.000 -0.364 0.000 1.139 33 F HN 0.221 nan 8.300 nan 0.000 0.479 34 T N 4.817 119.444 114.554 0.121 0.000 2.864 34 T HA 0.318 4.668 4.350 0.000 0.000 0.310 34 T C -0.824 173.990 174.700 0.190 0.000 1.040 34 T CA -0.438 61.733 62.100 0.118 0.000 0.977 34 T CB 0.648 69.555 68.868 0.065 0.000 0.976 34 T HN 0.294 nan 8.240 nan 0.000 0.459 35 L N 3.928 125.272 121.223 0.203 0.000 2.313 35 L HA 0.341 4.681 4.340 0.000 0.000 0.282 35 L C 1.159 178.213 176.870 0.306 0.000 1.092 35 L CA 0.497 55.501 54.840 0.274 0.000 0.831 35 L CB 0.698 42.908 42.059 0.253 0.000 1.159 35 L HN 0.636 nan 8.230 nan 0.000 0.442 36 Q N 1.843 121.739 119.800 0.160 0.000 2.226 36 Q HA 0.140 4.480 4.340 0.000 0.000 0.199 36 Q C -0.440 175.333 176.000 -0.378 0.000 0.945 36 Q CA 0.606 56.390 55.803 -0.032 0.000 0.861 36 Q CB 0.693 29.401 28.738 -0.049 0.000 0.953 36 Q HN 0.730 nan 8.270 nan 0.000 0.490 37 D N -1.035 119.223 120.400 -0.237 0.000 2.836 37 D HA 0.231 4.871 4.640 0.000 0.000 0.215 37 D C -1.527 174.769 176.300 -0.006 0.000 1.255 37 D CA -0.385 53.420 54.000 -0.326 0.000 0.822 37 D CB 1.390 42.086 40.800 -0.173 0.000 1.656 37 D HN -0.041 nan 8.370 nan 0.000 0.511 38 I N 4.208 124.839 120.570 0.101 0.000 2.281 38 I HA 0.125 4.295 4.170 0.000 0.000 0.293 38 I C 1.324 177.481 176.117 0.067 0.000 1.085 38 I CA -0.466 60.846 61.300 0.020 0.000 1.257 38 I CB 1.235 39.134 38.000 -0.169 0.000 1.430 38 I HN 0.294 nan 8.210 nan 0.000 0.489 39 V N 5.375 125.313 119.914 0.041 0.000 2.379 39 V HA -0.041 4.079 4.120 0.000 0.000 0.243 39 V C 0.808 176.972 176.094 0.117 0.000 1.035 39 V CA 1.299 63.650 62.300 0.085 0.000 1.035 39 V CB -0.291 31.556 31.823 0.040 0.000 0.673 39 V HN 0.730 nan 8.190 nan 0.000 0.457 40 K N -0.495 119.927 120.400 0.037 0.000 2.469 40 K HA 0.632 4.952 4.320 0.000 0.000 0.254 40 K C -2.061 174.512 176.600 -0.047 0.000 0.939 40 K CA -0.472 55.846 56.287 0.051 0.000 0.812 40 K CB 2.798 35.322 32.500 0.040 0.000 1.301 40 K HN -0.089 nan 8.250 nan 0.000 0.433 41 V N 2.889 122.809 119.914 0.009 0.000 2.569 41 V HA 0.241 4.361 4.120 0.000 0.000 0.301 41 V C -1.463 174.648 176.094 0.027 0.000 1.044 41 V CA -0.724 61.559 62.300 -0.029 0.000 0.874 41 V CB 1.732 33.538 31.823 -0.028 0.000 1.002 41 V HN 0.831 nan 8.190 nan 0.000 0.424 42 D N 3.061 123.455 120.400 -0.011 0.000 2.477 42 D HA 0.195 4.835 4.640 0.000 0.000 0.239 42 D C 1.220 177.516 176.300 -0.006 0.000 1.102 42 D CA 0.003 54.003 54.000 -0.000 0.000 0.901 42 D CB 1.676 42.469 40.800 -0.013 0.000 1.026 42 D HN 0.562 nan 8.370 nan 0.000 0.515 43 S N 1.259 116.967 115.700 0.012 0.000 2.555 43 S HA -0.133 4.337 4.470 0.000 0.000 0.230 43 S C 1.612 176.212 174.600 -0.000 0.000 0.978 43 S CA 0.773 58.977 58.200 0.006 0.000 0.934 43 S CB -0.152 63.060 63.200 0.020 0.000 0.766 43 S HN 0.314 nan 8.310 nan 0.000 0.533 44 S N 0.897 116.597 115.700 0.000 0.000 2.524 44 S HA 0.051 4.522 4.470 0.000 0.000 0.216 44 S C 1.487 176.082 174.600 -0.007 0.000 0.987 44 S CA 0.587 58.786 58.200 -0.002 0.000 0.909 44 S CB -0.338 62.863 63.200 0.002 0.000 0.781 44 S HN 0.742 nan 8.310 nan 0.000 0.521 45 T N -2.409 112.137 114.554 -0.014 0.000 3.041 45 T HA 0.280 4.630 4.350 0.000 0.000 0.276 45 T C 0.196 174.876 174.700 -0.033 0.000 0.948 45 T CA -0.000 62.088 62.100 -0.020 0.000 0.885 45 T CB -0.342 68.515 68.868 -0.019 0.000 1.175 45 T HN 0.225 nan 8.240 nan 0.000 0.529 46 N N 2.011 120.686 118.700 -0.041 0.000 2.735 46 N HA -0.129 4.611 4.740 0.000 0.000 0.248 46 N C -0.795 174.647 175.510 -0.113 0.000 1.083 46 N CA 0.911 53.921 53.050 -0.065 0.000 0.703 46 N CB -1.370 37.088 38.487 -0.049 0.000 1.005 46 N HN 0.755 nan 8.380 nan 0.000 0.550 47 E N -0.049 120.084 120.200 -0.110 0.000 2.266 47 E HA 0.571 4.921 4.350 0.000 0.000 0.277 47 E C -0.153 176.315 176.600 -0.221 0.000 1.018 47 E CA -0.533 55.771 56.400 -0.159 0.000 0.840 47 E CB 1.944 31.594 29.700 -0.084 0.000 1.082 47 E HN -0.062 nan 8.360 nan 0.000 0.395 48 V N 2.677 122.353 119.914 -0.396 0.000 2.709 48 V HA 0.182 4.302 4.120 0.000 0.000 0.308 48 V C -1.308 174.658 176.094 -0.213 0.000 1.062 48 V CA -0.903 61.177 62.300 -0.368 0.000 0.901 48 V CB 2.323 33.831 31.823 -0.525 0.000 1.003 48 V HN 0.643 nan 8.190 nan 0.000 0.425 49 D N 4.499 124.866 120.400 -0.056 0.000 2.349 49 D HA 0.602 5.242 4.640 0.000 0.000 0.232 49 D C -0.552 175.819 176.300 0.117 0.000 1.071 49 D CA -0.061 53.981 54.000 0.070 0.000 0.832 49 D CB 1.381 42.199 40.800 0.030 0.000 1.086 49 D HN 0.281 nan 8.370 nan 0.000 0.504 50 L N 1.640 123.009 121.223 0.243 0.000 2.331 50 L HA 0.637 4.977 4.340 0.000 0.000 0.275 50 L C -0.492 176.462 176.870 0.140 0.000 1.022 50 L CA -1.224 53.755 54.840 0.231 0.000 0.812 50 L CB 1.775 44.052 42.059 0.363 0.000 1.257 50 L HN 0.044 nan 8.230 nan 0.000 0.435 51 V N 3.003 122.966 119.914 0.081 0.000 2.376 51 V HA 0.435 4.555 4.120 0.000 0.000 0.287 51 V C -1.043 175.061 176.094 0.017 0.000 1.015 51 V CA -0.508 61.756 62.300 -0.059 0.000 0.834 51 V CB 1.104 32.878 31.823 -0.082 0.000 1.001 51 V HN 0.628 nan 8.190 nan 0.000 0.428 52 Y N 2.413 122.727 120.300 0.023 0.000 2.588 52 Y HA 0.793 5.343 4.550 0.000 0.000 0.343 52 Y C -0.380 175.517 175.900 -0.005 0.000 1.065 52 Y CA -1.624 56.496 58.100 0.034 0.000 1.038 52 Y CB 0.785 39.299 38.460 0.089 0.000 1.297 52 Y HN 0.385 nan 8.280 nan 0.000 0.467 53 C N 2.017 121.409 119.300 0.153 0.000 2.388 53 C HA 0.485 4.945 4.460 0.000 0.000 0.362 53 C C 0.068 175.120 174.990 0.103 0.000 1.266 53 C CA -0.469 58.571 59.018 0.037 0.000 2.028 53 C CB 0.183 27.899 27.740 -0.039 0.000 2.440 53 C HN 0.869 nan 8.230 nan 0.000 0.547 54 E N 2.483 122.666 120.200 -0.029 0.000 2.114 54 E HA 0.201 4.551 4.350 0.000 0.000 0.266 54 E C -0.677 175.717 176.600 -0.343 0.000 0.896 54 E CA -0.141 56.071 56.400 -0.313 0.000 0.750 54 E CB 0.697 30.261 29.700 -0.228 0.000 1.121 54 E HN 0.768 nan 8.360 nan 0.000 0.413 55 Q N 4.124 123.703 119.800 -0.369 0.000 2.314 55 Q HA 0.141 4.481 4.340 0.000 0.000 0.257 55 Q C -0.937 174.959 176.000 -0.173 0.000 0.975 55 Q CA -0.219 55.444 55.803 -0.234 0.000 0.933 55 Q CB 0.935 29.565 28.738 -0.180 0.000 1.195 55 Q HN 0.554 nan 8.270 nan 0.000 0.426 56 Q N 3.395 123.176 119.800 -0.032 0.000 2.312 56 Q HA 0.533 4.873 4.340 0.000 0.000 0.263 56 Q C -1.078 175.036 176.000 0.190 0.000 0.995 56 Q CA -0.619 55.279 55.803 0.159 0.000 0.853 56 Q CB 2.504 31.477 28.738 0.392 0.000 1.300 56 Q HN 0.456 nan 8.270 nan 0.000 0.448 57 R N 2.285 122.917 120.500 0.220 0.000 2.533 57 R HA 0.550 4.890 4.340 0.000 0.000 0.288 57 R C -2.040 174.422 176.300 0.271 0.000 1.039 57 R CA -0.435 55.707 56.100 0.069 0.000 0.909 57 R CB 1.238 31.514 30.300 -0.039 0.000 1.195 57 R HN 0.729 nan 8.270 nan 0.000 0.438 58 W N 2.422 123.749 121.300 0.045 0.000 3.042 58 W HA 0.562 5.222 4.660 0.000 0.000 0.342 58 W C -1.842 174.674 176.519 -0.005 0.000 1.240 58 W CA -1.136 56.234 57.345 0.042 0.000 1.166 58 W CB 0.972 30.505 29.460 0.123 0.000 1.469 58 W HN 0.419 nan 8.180 nan 0.000 0.579 59 K N 2.275 122.760 120.400 0.142 0.000 2.426 59 K HA 0.596 4.916 4.320 0.000 0.000 0.254 59 K C -1.787 174.826 176.600 0.023 0.000 0.936 59 K CA -0.593 55.687 56.287 -0.012 0.000 0.801 59 K CB 1.346 33.812 32.500 -0.057 0.000 1.139 59 K HN 0.776 nan 8.250 nan 0.000 0.424 60 L N 4.312 125.523 121.223 -0.021 0.000 2.307 60 L HA 0.301 4.641 4.340 0.000 0.000 0.284 60 L C 0.979 177.803 176.870 -0.077 0.000 1.023 60 L CA -0.951 53.818 54.840 -0.118 0.000 0.810 60 L CB 1.530 43.480 42.059 -0.183 0.000 1.231 60 L HN 0.740 nan 8.230 nan 0.000 0.423 61 N N 0.827 119.483 118.700 -0.074 0.000 2.166 61 N HA -0.153 4.587 4.740 0.000 0.000 0.186 61 N C 1.803 177.320 175.510 0.012 0.000 1.019 61 N CA 1.565 54.601 53.050 -0.023 0.000 0.856 61 N CB 0.030 38.512 38.487 -0.008 0.000 0.993 61 N HN 0.718 nan 8.380 nan 0.000 0.426 62 S N -0.195 115.508 115.700 0.005 0.000 2.584 62 S HA 0.011 4.481 4.470 0.000 0.000 0.240 62 S C 1.417 176.076 174.600 0.098 0.000 0.975 62 S CA 0.454 58.691 58.200 0.062 0.000 0.949 62 S CB -0.267 62.986 63.200 0.089 0.000 0.761 62 S HN 0.272 nan 8.310 nan 0.000 0.536 63 L N 0.199 121.482 121.223 0.099 0.000 2.857 63 L HA 0.425 4.765 4.340 0.000 0.000 0.249 63 L C 0.388 177.413 176.870 0.259 0.000 1.172 63 L CA -0.213 54.738 54.840 0.186 0.000 0.980 63 L CB 0.049 42.221 42.059 0.188 0.000 1.299 63 L HN 0.301 nan 8.230 nan 0.000 0.535 64 M N 0.306 120.001 119.600 0.159 0.000 2.241 64 M HA 0.240 4.720 4.480 0.000 0.000 0.335 64 M C -0.705 175.780 176.300 0.308 0.000 1.122 64 M CA 0.220 55.586 55.300 0.110 0.000 1.164 64 M CB 0.798 33.414 32.600 0.028 0.000 1.459 64 M HN 0.138 nan 8.290 nan 0.000 0.461 65 W N 0.640 121.984 121.300 0.073 0.000 3.153 65 W HA 0.448 5.108 4.660 0.000 0.000 0.316 65 W C -2.079 174.525 176.519 0.142 0.000 1.255 65 W CA -0.997 56.406 57.345 0.097 0.000 1.192 65 W CB 0.426 29.882 29.460 -0.007 0.000 1.400 65 W HN 0.432 nan 8.180 nan 0.000 0.568 66 D N 2.734 123.363 120.400 0.383 0.000 2.313 66 D HA 0.355 4.995 4.640 0.000 0.000 0.239 66 D C -1.494 175.021 176.300 0.358 0.000 1.142 66 D CA -2.454 51.668 54.000 0.203 0.000 0.847 66 D CB 1.997 42.883 40.800 0.144 0.000 1.082 66 D HN 0.088 nan 8.370 nan 0.000 0.480 67 P HA -0.111 nan 4.420 nan 0.000 0.219 67 P C 0.874 178.276 177.300 0.170 0.000 1.146 67 P CA 0.752 63.982 63.100 0.218 0.000 0.808 67 P CB 0.331 31.985 31.700 -0.078 0.000 0.779 68 N N -0.323 118.426 118.700 0.081 0.000 2.244 68 N HA -0.129 4.611 4.740 0.000 0.000 0.183 68 N C 1.454 176.974 175.510 0.016 0.000 1.016 68 N CA 1.056 54.128 53.050 0.037 0.000 0.866 68 N CB -0.467 38.024 38.487 0.005 0.000 0.980 68 N HN 0.362 nan 8.380 nan 0.000 0.430 69 E N -0.815 119.398 120.200 0.022 0.000 2.427 69 E HA -0.063 4.287 4.350 0.000 0.000 0.196 69 E C -0.109 176.247 176.600 -0.407 0.000 1.028 69 E CA 0.521 56.806 56.400 -0.193 0.000 0.864 69 E CB 0.138 29.696 29.700 -0.237 0.000 0.813 69 E HN 0.441 nan 8.360 nan 0.000 0.514 70 Y N -0.450 119.882 120.300 0.052 0.000 2.629 70 Y HA 0.297 4.847 4.550 0.000 0.000 0.282 70 Y C 0.676 176.584 175.900 0.013 0.000 0.994 70 Y CA -0.282 57.817 58.100 -0.002 0.000 1.126 70 Y CB 1.315 39.730 38.460 -0.074 0.000 1.187 70 Y HN -0.007 nan 8.280 nan 0.000 0.600 71 G N 1.403 110.261 108.800 0.097 0.000 2.272 71 G HA2 -0.354 3.606 3.960 0.000 0.000 0.280 71 G HA3 -0.354 3.606 3.960 0.000 0.000 0.280 71 G C 0.381 175.335 174.900 0.090 0.000 1.067 71 G CA 0.420 45.563 45.100 0.071 0.000 0.902 71 G HN 0.584 nan 8.290 nan 0.000 0.500 72 N N -2.001 116.758 118.700 0.099 0.000 2.708 72 N HA -0.189 4.551 4.740 0.000 0.000 0.251 72 N C 0.629 176.211 175.510 0.120 0.000 1.123 72 N CA 1.602 54.700 53.050 0.080 0.000 0.739 72 N CB -1.073 37.440 38.487 0.044 0.000 1.113 72 N HN 0.789 nan 8.380 nan 0.000 0.561 73 I N 1.069 121.764 120.570 0.209 0.000 2.471 73 I HA 0.011 4.181 4.170 0.000 0.000 0.286 73 I C 1.932 178.288 176.117 0.398 0.000 1.079 73 I CA 0.313 61.780 61.300 0.278 0.000 1.398 73 I CB 1.059 39.222 38.000 0.272 0.000 1.403 73 I HN 0.145 nan 8.210 nan 0.000 0.530 74 T N 0.413 115.155 114.554 0.313 0.000 3.023 74 T HA 0.168 4.518 4.350 0.000 0.000 0.249 74 T C -0.074 174.880 174.700 0.424 0.000 1.050 74 T CA 0.074 62.353 62.100 0.298 0.000 1.088 74 T CB -0.002 68.977 68.868 0.185 0.000 0.946 74 T HN 0.722 nan 8.240 nan 0.000 0.480 75 D N 0.510 121.181 120.400 0.452 0.000 2.685 75 D HA 0.488 5.128 4.640 0.000 0.000 0.236 75 D C -1.005 175.525 176.300 0.383 0.000 1.233 75 D CA -1.088 53.161 54.000 0.414 0.000 0.760 75 D CB 0.430 41.309 40.800 0.133 0.000 1.410 75 D HN 0.312 nan 8.370 nan 0.000 0.439 76 F N -1.983 118.075 119.950 0.181 0.000 2.640 76 F HA 0.833 5.360 4.527 0.000 0.000 0.324 76 F C -0.551 175.299 175.800 0.083 0.000 1.077 76 F CA -1.254 56.796 58.000 0.084 0.000 0.965 76 F CB 1.257 40.261 39.000 0.008 0.000 1.351 76 F HN 0.103 nan 8.300 nan 0.000 0.487 77 R N 0.793 121.411 120.500 0.197 0.000 2.486 77 R HA 0.739 5.080 4.340 0.000 0.000 0.286 77 R C -0.689 175.766 176.300 0.257 0.000 0.999 77 R CA -0.622 55.540 56.100 0.103 0.000 0.993 77 R CB 1.287 31.643 30.300 0.093 0.000 1.084 77 R HN 0.961 nan 8.270 nan 0.000 0.487 78 T N -0.792 113.866 114.554 0.174 0.000 2.802 78 T HA 0.183 4.533 4.350 0.000 0.000 0.311 78 T C -0.916 173.840 174.700 0.093 0.000 1.405 78 T CA -0.439 61.792 62.100 0.219 0.000 1.016 78 T CB 1.488 70.617 68.868 0.435 0.000 1.352 78 T HN 0.524 nan 8.240 nan 0.000 0.498 79 S N 1.153 116.881 115.700 0.048 0.000 2.562 79 S HA 0.418 4.888 4.470 0.000 0.000 0.281 79 S C 1.636 176.192 174.600 -0.073 0.000 1.333 79 S CA 0.229 58.426 58.200 -0.004 0.000 1.052 79 S CB 0.378 63.566 63.200 -0.020 0.000 0.884 79 S HN 0.923 nan 8.310 nan 0.000 0.506 80 A N 4.191 126.940 122.820 -0.118 0.000 2.178 80 A HA 0.130 4.450 4.320 0.000 0.000 0.218 80 A C 2.070 179.530 177.584 -0.206 0.000 1.157 80 A CA 1.557 53.424 52.037 -0.283 0.000 0.689 80 A CB -0.861 17.824 19.000 -0.525 0.000 0.787 80 A HN 1.169 nan 8.150 nan 0.000 0.465 81 A N -0.714 122.023 122.820 -0.138 0.000 2.178 81 A HA 0.089 4.409 4.320 0.000 0.000 0.211 81 A C 1.307 178.804 177.584 -0.145 0.000 1.157 81 A CA 0.996 52.962 52.037 -0.118 0.000 0.780 81 A CB -0.128 18.823 19.000 -0.081 0.000 0.828 81 A HN 0.356 nan 8.150 nan 0.000 0.476 82 D N 0.005 120.280 120.400 -0.208 0.000 2.347 82 D HA 0.122 4.762 4.640 0.000 0.000 0.215 82 D C 0.802 176.838 176.300 -0.441 0.000 0.976 82 D CA 0.769 54.527 54.000 -0.404 0.000 0.884 82 D CB 0.087 40.537 40.800 -0.582 0.000 0.915 82 D HN 0.731 nan 8.370 nan 0.000 0.526 83 I N -4.927 115.534 120.570 -0.182 0.000 3.174 83 I HA 0.501 4.671 4.170 0.000 0.000 0.313 83 I C -0.936 175.262 176.117 0.136 0.000 1.155 83 I CA -1.524 59.794 61.300 0.029 0.000 0.977 83 I CB 1.828 39.920 38.000 0.153 0.000 1.248 83 I HN -0.228 nan 8.210 nan 0.000 0.453 84 W N 3.305 124.667 121.300 0.104 0.000 2.218 84 W HA 0.588 5.248 4.660 0.000 0.000 0.326 84 W C -0.636 175.854 176.519 -0.048 0.000 1.276 84 W CA 0.604 57.989 57.345 0.067 0.000 1.210 84 W CB 1.051 30.637 29.460 0.211 0.000 1.143 84 W HN 0.755 nan 8.180 nan 0.000 0.563 85 T N 3.927 117.819 114.554 -1.103 0.000 2.912 85 T HA 0.512 4.862 4.350 0.000 0.000 0.299 85 T C -2.784 170.745 174.700 -1.951 0.000 1.052 85 T CA -2.224 59.079 62.100 -1.328 0.000 0.996 85 T CB 1.562 70.033 68.868 -0.662 0.000 1.070 85 T HN 0.195 nan 8.240 nan 0.000 0.465 86 P HA 0.222 nan 4.420 nan 0.000 0.276 86 P C 0.088 177.149 177.300 -0.399 0.000 1.230 86 P CA -0.327 62.208 63.100 -0.942 0.000 0.776 86 P CB 0.401 31.825 31.700 -0.461 0.000 0.888 87 D N 3.449 123.774 120.400 -0.126 0.000 2.977 87 D HA -0.011 4.629 4.640 0.000 0.000 0.241 87 D C 0.041 176.436 176.300 0.158 0.000 1.206 87 D CA -0.030 53.993 54.000 0.039 0.000 0.902 87 D CB -0.493 40.402 40.800 0.159 0.000 1.131 87 D HN 0.099 nan 8.370 nan 0.000 0.447 88 I N 1.211 121.855 120.570 0.123 0.000 2.587 88 I HA 0.068 4.238 4.170 0.000 0.000 0.284 88 I C 0.639 176.917 176.117 0.268 0.000 1.134 88 I CA 0.441 61.869 61.300 0.214 0.000 1.410 88 I CB 0.101 38.205 38.000 0.174 0.000 1.392 88 I HN 0.009 nan 8.210 nan 0.000 0.545 89 T N 5.060 119.820 114.554 0.343 0.000 2.903 89 T HA 0.640 4.990 4.350 0.000 0.000 0.299 89 T C -0.247 174.588 174.700 0.225 0.000 1.093 89 T CA -0.574 61.715 62.100 0.316 0.000 1.002 89 T CB 2.169 71.237 68.868 0.333 0.000 1.127 89 T HN 0.670 nan 8.240 nan 0.000 0.488 90 A N 1.430 124.292 122.820 0.069 0.000 2.328 90 A HA 0.589 4.909 4.320 0.000 0.000 0.284 90 A C 0.126 177.771 177.584 0.102 0.000 1.160 90 A CA -0.286 51.555 52.037 -0.327 0.000 0.818 90 A CB 0.119 18.855 19.000 -0.440 0.000 1.087 90 A HN 0.873 nan 8.150 nan 0.000 0.504 91 Y N 1.478 121.707 120.300 -0.119 0.000 2.269 91 Y HA -0.049 4.501 4.550 0.000 0.000 0.294 91 Y C 2.333 178.258 175.900 0.042 0.000 1.120 91 Y CA 1.258 59.396 58.100 0.064 0.000 1.159 91 Y CB -0.745 37.739 38.460 0.041 0.000 1.024 91 Y HN 0.668 nan 8.280 nan 0.000 0.532 92 S N 0.166 115.951 115.700 0.141 0.000 2.685 92 S HA 0.115 4.585 4.470 0.000 0.000 0.240 92 S C 0.549 175.230 174.600 0.134 0.000 0.967 92 S CA -0.349 57.929 58.200 0.131 0.000 1.009 92 S CB -1.079 62.207 63.200 0.142 0.000 0.776 92 S HN 0.256 nan 8.310 nan 0.000 0.467 93 S N 1.592 117.353 115.700 0.101 0.000 2.568 93 S HA 0.273 4.743 4.470 0.000 0.000 0.282 93 S C 0.959 175.606 174.600 0.078 0.000 1.338 93 S CA 0.099 58.360 58.200 0.102 0.000 1.045 93 S CB 0.821 64.059 63.200 0.063 0.000 0.873 93 S HN 0.571 nan 8.310 nan 0.000 0.516 94 T N -1.150 113.445 114.554 0.069 0.000 3.043 94 T HA 0.398 4.748 4.350 0.000 0.000 0.272 94 T C 0.262 174.976 174.700 0.024 0.000 0.990 94 T CA -0.540 61.582 62.100 0.037 0.000 0.897 94 T CB -0.090 68.791 68.868 0.022 0.000 1.111 94 T HN 0.669 nan 8.240 nan 0.000 0.529 95 R N 1.021 121.539 120.500 0.030 0.000 2.643 95 R HA 0.519 4.859 4.340 0.000 0.000 0.269 95 R C -3.190 173.119 176.300 0.015 0.000 1.037 95 R CA -1.910 54.200 56.100 0.017 0.000 0.894 95 R CB 1.451 31.762 30.300 0.018 0.000 1.238 95 R HN 0.026 nan 8.270 nan 0.000 0.459 96 P HA -0.071 nan 4.420 nan 0.000 0.260 96 P C -0.333 176.971 177.300 0.007 0.000 1.185 96 P CA -0.142 62.952 63.100 -0.009 0.000 0.763 96 P CB 0.439 32.128 31.700 -0.018 0.000 0.776 97 V N 4.677 124.602 119.914 0.018 0.000 2.617 97 V HA -0.053 4.067 4.120 0.000 0.000 0.304 97 V C 0.010 176.106 176.094 0.003 0.000 1.040 97 V CA 0.330 62.649 62.300 0.031 0.000 1.149 97 V CB -0.102 31.760 31.823 0.064 0.000 0.914 97 V HN 0.442 nan 8.190 nan 0.000 0.487 98 Q N 5.171 124.963 119.800 -0.013 0.000 2.274 98 Q HA 0.479 4.819 4.340 0.000 0.000 0.256 98 Q C -0.657 175.314 176.000 -0.048 0.000 0.927 98 Q CA -0.709 55.077 55.803 -0.027 0.000 0.939 98 Q CB 1.971 30.691 28.738 -0.031 0.000 1.201 98 Q HN 0.715 nan 8.270 nan 0.000 0.426 99 V N 3.987 123.879 119.914 -0.037 0.000 2.461 99 V HA 0.019 4.139 4.120 0.000 0.000 0.275 99 V C 0.435 176.495 176.094 -0.057 0.000 1.047 99 V CA -0.098 62.175 62.300 -0.046 0.000 0.955 99 V CB 1.109 32.924 31.823 -0.014 0.000 0.988 99 V HN 0.718 nan 8.190 nan 0.000 0.471 100 L N 4.046 125.219 121.223 -0.084 0.000 2.638 100 L HA 0.265 4.605 4.340 0.000 0.000 0.232 100 L C 1.068 177.895 176.870 -0.071 0.000 1.099 100 L CA 0.806 55.597 54.840 -0.082 0.000 0.883 100 L CB 0.107 42.100 42.059 -0.110 0.000 1.136 100 L HN 0.836 nan 8.230 nan 0.000 0.492 101 S N -1.899 113.758 115.700 -0.071 0.000 2.671 101 S HA 0.799 5.269 4.470 0.000 0.000 0.299 101 S C -2.756 171.830 174.600 -0.022 0.000 1.116 101 S CA -1.290 56.875 58.200 -0.058 0.000 0.912 101 S CB 1.458 64.603 63.200 -0.091 0.000 1.130 101 S HN -0.161 nan 8.310 nan 0.000 0.501 102 P HA 0.216 nan 4.420 nan 0.000 0.268 102 P C -0.674 176.689 177.300 0.104 0.000 1.208 102 P CA -0.184 62.940 63.100 0.039 0.000 0.777 102 P CB 0.223 31.945 31.700 0.036 0.000 0.875 103 Q N 1.920 121.808 119.800 0.146 0.000 3.207 103 Q HA 0.305 4.645 4.340 0.000 0.000 0.335 103 Q C -0.226 175.928 176.000 0.257 0.000 1.374 103 Q CA 0.241 56.210 55.803 0.277 0.000 1.023 103 Q CB -0.392 28.439 28.738 0.155 0.000 1.576 103 Q HN 0.473 nan 8.270 nan 0.000 0.515 104 I N 0.155 120.921 120.570 0.327 0.000 2.509 104 I HA 0.646 4.816 4.170 0.000 0.000 0.293 104 I C -0.265 176.039 176.117 0.311 0.000 1.020 104 I CA -0.983 60.445 61.300 0.213 0.000 1.088 104 I CB 2.048 40.122 38.000 0.124 0.000 1.267 104 I HN 0.152 nan 8.210 nan 0.000 0.430 105 A N 5.291 128.217 122.820 0.176 0.000 2.387 105 A HA 0.903 5.223 4.320 0.000 0.000 0.298 105 A C -1.098 176.482 177.584 -0.007 0.000 1.165 105 A CA -0.586 51.545 52.037 0.156 0.000 0.814 105 A CB 1.848 20.870 19.000 0.038 0.000 1.357 105 A HN 0.396 nan 8.150 nan 0.000 0.443 106 V N 1.209 121.070 119.914 -0.088 0.000 2.349 106 V HA 0.367 4.487 4.120 0.000 0.000 0.284 106 V C -0.570 175.349 176.094 -0.290 0.000 1.014 106 V CA -0.467 61.725 62.300 -0.180 0.000 0.826 106 V CB 1.080 32.833 31.823 -0.117 0.000 1.009 106 V HN 0.602 nan 8.190 nan 0.000 0.431 107 V N 4.444 124.064 119.914 -0.491 0.000 2.465 107 V HA 0.507 4.627 4.120 0.000 0.000 0.279 107 V C 0.518 176.463 176.094 -0.248 0.000 1.045 107 V CA -0.047 61.990 62.300 -0.438 0.000 0.938 107 V CB 1.686 33.176 31.823 -0.554 0.000 0.986 107 V HN 0.918 nan 8.190 nan 0.000 0.467 108 T N 3.050 117.503 114.554 -0.168 0.000 2.940 108 T HA 0.328 4.678 4.350 0.000 0.000 0.288 108 T C 1.197 175.566 174.700 -0.551 0.000 1.033 108 T CA -0.305 61.668 62.100 -0.211 0.000 1.033 108 T CB 1.186 69.890 68.868 -0.274 0.000 1.079 108 T HN 0.887 nan 8.240 nan 0.000 0.496 109 H N 1.537 120.078 119.070 -0.882 0.000 2.457 109 H HA -0.113 4.443 4.556 0.000 0.000 0.297 109 H C 1.119 175.943 175.328 -0.841 0.000 1.092 109 H CA 1.788 56.834 56.048 -1.671 0.000 1.309 109 H CB -0.305 28.589 29.762 -1.447 0.000 1.382 109 H HN 0.651 nan 8.280 nan 0.000 0.535 110 D N 0.371 120.203 120.400 -0.946 0.000 2.392 110 D HA 0.019 4.659 4.640 0.000 0.000 0.228 110 D C 1.594 177.708 176.300 -0.311 0.000 1.003 110 D CA 0.982 54.670 54.000 -0.519 0.000 0.917 110 D CB -0.692 39.818 40.800 -0.483 0.000 0.890 110 D HN 0.661 nan 8.370 nan 0.000 0.532 111 G N -0.002 108.617 108.800 -0.302 0.000 2.141 111 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 111 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 111 G C 0.260 175.055 174.900 -0.174 0.000 0.984 111 G CA 0.357 45.369 45.100 -0.146 0.000 0.660 111 G HN 0.843 nan 8.290 nan 0.000 0.525 112 S N -0.824 114.727 115.700 -0.249 0.000 2.586 112 S HA 0.763 5.233 4.470 0.000 0.000 0.274 112 S C -0.062 174.317 174.600 -0.369 0.000 1.281 112 S CA -0.250 57.777 58.200 -0.287 0.000 1.035 112 S CB 2.709 65.754 63.200 -0.258 0.000 0.962 112 S HN 1.097 nan 8.310 nan 0.000 0.512 113 V N 3.824 123.383 119.914 -0.592 0.000 2.540 113 V HA 0.525 4.645 4.120 0.000 0.000 0.302 113 V C -0.340 175.327 176.094 -0.713 0.000 1.035 113 V CA -0.668 61.190 62.300 -0.736 0.000 0.873 113 V CB 1.561 32.671 31.823 -1.187 0.000 0.992 113 V HN 1.042 nan 8.190 nan 0.000 0.428 114 M N 5.543 124.898 119.600 -0.410 0.000 2.311 114 M HA 0.724 5.204 4.480 0.000 0.000 0.325 114 M C -2.100 174.166 176.300 -0.057 0.000 1.061 114 M CA -0.561 54.596 55.300 -0.239 0.000 0.957 114 M CB 1.685 34.190 32.600 -0.158 0.000 1.646 114 M HN 0.659 nan 8.290 nan 0.000 0.434 115 F N 6.943 126.796 119.950 -0.161 0.000 2.585 115 F HA 0.572 5.099 4.527 0.000 0.000 0.319 115 F C -1.806 173.984 175.800 -0.017 0.000 1.165 115 F CA -0.998 56.976 58.000 -0.044 0.000 0.949 115 F CB 1.290 40.346 39.000 0.092 0.000 1.218 115 F HN 0.479 nan 8.300 nan 0.000 0.453 116 I N 8.128 128.355 120.570 -0.571 0.000 2.698 116 I HA 0.263 4.433 4.170 0.000 0.000 0.276 116 I C -2.606 173.165 176.117 -0.578 0.000 1.166 116 I CA -1.562 59.448 61.300 -0.485 0.000 1.101 116 I CB 1.054 38.910 38.000 -0.241 0.000 1.305 116 I HN 0.297 nan 8.210 nan 0.000 0.526 117 P HA 0.292 nan 4.420 nan 0.000 0.281 117 P C -0.338 176.799 177.300 -0.272 0.000 1.252 117 P CA -0.074 62.729 63.100 -0.496 0.000 0.778 117 P CB 1.839 33.268 31.700 -0.452 0.000 0.895 118 A N 4.096 126.791 122.820 -0.208 0.000 2.309 118 A HA 0.457 4.778 4.320 0.000 0.000 0.298 118 A C -0.042 177.404 177.584 -0.230 0.000 1.165 118 A CA -0.324 51.595 52.037 -0.197 0.000 0.821 118 A CB 0.430 19.337 19.000 -0.154 0.000 1.102 118 A HN 0.598 nan 8.150 nan 0.000 0.500 119 Q N 0.596 120.166 119.800 -0.384 0.000 2.389 119 Q HA 0.485 4.825 4.340 0.000 0.000 0.277 119 Q C -0.854 174.874 176.000 -0.453 0.000 1.082 119 Q CA -0.776 54.788 55.803 -0.398 0.000 0.810 119 Q CB 2.916 31.406 28.738 -0.413 0.000 1.374 119 Q HN 0.765 nan 8.270 nan 0.000 0.422 120 R N 2.034 122.393 120.500 -0.234 0.000 2.310 120 R HA 0.486 4.826 4.340 0.000 0.000 0.324 120 R C -1.621 174.657 176.300 -0.037 0.000 0.955 120 R CA -0.556 55.460 56.100 -0.140 0.000 0.830 120 R CB 0.723 30.979 30.300 -0.074 0.000 1.154 120 R HN 0.544 nan 8.270 nan 0.000 0.458 121 L N 2.602 123.865 121.223 0.066 0.000 2.346 121 L HA 0.503 4.843 4.340 0.000 0.000 0.276 121 L C -1.170 175.855 176.870 0.259 0.000 1.006 121 L CA 0.031 54.995 54.840 0.208 0.000 0.817 121 L CB 2.406 44.712 42.059 0.411 0.000 1.272 121 L HN 0.490 nan 8.230 nan 0.000 0.421 122 S N 4.781 120.609 115.700 0.214 0.000 2.474 122 S HA 0.731 5.201 4.470 0.000 0.000 0.321 122 S C -0.887 173.861 174.600 0.247 0.000 1.080 122 S CA -0.380 57.933 58.200 0.189 0.000 1.106 122 S CB 0.379 63.622 63.200 0.072 0.000 0.984 122 S HN 0.503 nan 8.310 nan 0.000 0.464 123 F N 0.401 120.362 119.950 0.018 0.000 2.631 123 F HA 0.721 5.248 4.527 0.000 0.000 0.328 123 F C -0.605 175.199 175.800 0.007 0.000 1.067 123 F CA -1.862 56.140 58.000 0.003 0.000 0.969 123 F CB 0.655 39.644 39.000 -0.019 0.000 1.332 123 F HN 0.277 nan 8.300 nan 0.000 0.490 124 M N 2.766 122.366 119.600 -0.001 0.000 2.227 124 M HA 0.383 4.863 4.480 0.000 0.000 0.349 124 M C -0.777 175.434 176.300 -0.148 0.000 1.443 124 M CA 0.039 55.288 55.300 -0.084 0.000 1.110 124 M CB 0.491 33.104 32.600 0.023 0.000 1.773 124 M HN 0.732 nan 8.290 nan 0.000 0.463 125 c N 3.766 122.223 118.600 -0.238 0.000 2.832 125 c HA 0.286 4.856 4.570 0.000 0.000 0.383 125 c C -1.104 172.927 174.090 -0.098 0.000 1.046 125 c CA -0.889 55.337 56.329 -0.171 0.000 1.242 125 c CB 1.315 43.608 42.510 -0.362 0.000 1.693 125 c HN 0.888 nan 8.230 nan 0.000 0.497 126 D N 6.989 127.366 120.400 -0.039 0.000 2.365 126 D HA 0.317 4.957 4.640 0.000 0.000 0.237 126 D C -1.245 175.035 176.300 -0.033 0.000 1.190 126 D CA -1.701 52.279 54.000 -0.032 0.000 0.867 126 D CB 1.442 42.230 40.800 -0.020 0.000 1.050 126 D HN 0.538 nan 8.370 nan 0.000 0.491 127 P HA 0.030 nan 4.420 nan 0.000 0.255 127 P C -0.038 177.224 177.300 -0.062 0.000 1.301 127 P CA -0.215 62.855 63.100 -0.051 0.000 0.817 127 P CB -0.099 31.602 31.700 0.003 0.000 1.259 128 T N 1.133 115.661 114.554 -0.044 0.000 2.822 128 T HA 0.265 4.615 4.350 0.000 0.000 0.288 128 T C 1.485 176.151 174.700 -0.057 0.000 0.991 128 T CA 1.733 63.811 62.100 -0.037 0.000 1.176 128 T CB -0.405 68.447 68.868 -0.027 0.000 0.951 128 T HN 0.406 nan 8.240 nan 0.000 0.526 129 G N 2.450 111.220 108.800 -0.049 0.000 2.176 129 G HA2 -0.275 3.686 3.960 0.000 0.000 0.232 129 G HA3 -0.275 3.686 3.960 0.000 0.000 0.232 129 G C 1.056 175.905 174.900 -0.085 0.000 0.986 129 G CA 0.112 45.177 45.100 -0.059 0.000 0.643 129 G HN 0.703 nan 8.290 nan 0.000 0.522 130 V N 1.868 121.723 119.914 -0.100 0.000 2.867 130 V HA -0.021 4.099 4.120 0.000 0.000 0.260 130 V C 2.140 178.226 176.094 -0.013 0.000 1.099 130 V CA 2.827 65.057 62.300 -0.116 0.000 1.122 130 V CB -0.169 31.615 31.823 -0.065 0.000 0.708 130 V HN 0.663 nan 8.190 nan 0.000 0.490 131 D N -0.388 120.009 120.400 -0.005 0.000 2.328 131 D HA 0.061 4.701 4.640 0.000 0.000 0.221 131 D C 1.048 177.338 176.300 -0.016 0.000 1.072 131 D CA 0.717 54.716 54.000 -0.002 0.000 0.850 131 D CB -0.077 40.726 40.800 0.004 0.000 0.922 131 D HN 0.603 nan 8.370 nan 0.000 0.516 132 S N -0.840 114.844 115.700 -0.026 0.000 2.690 132 S HA 0.281 4.751 4.470 0.000 0.000 0.285 132 S C 1.036 175.622 174.600 -0.024 0.000 1.135 132 S CA -0.615 57.570 58.200 -0.025 0.000 1.020 132 S CB 2.128 65.310 63.200 -0.030 0.000 1.159 132 S HN 0.028 nan 8.310 nan 0.000 0.534 133 E N 0.085 120.272 120.200 -0.021 0.000 2.127 133 E HA -0.057 4.293 4.350 0.000 0.000 0.191 133 E C 1.740 178.329 176.600 -0.019 0.000 0.964 133 E CA 0.633 57.023 56.400 -0.016 0.000 0.832 133 E CB -0.132 29.561 29.700 -0.012 0.000 0.790 133 E HN 0.794 nan 8.360 nan 0.000 0.465 134 E N 0.684 120.870 120.200 -0.023 0.000 2.482 134 E HA 0.014 4.364 4.350 0.000 0.000 0.196 134 E C 1.042 177.618 176.600 -0.041 0.000 1.047 134 E CA 0.826 57.211 56.400 -0.025 0.000 0.869 134 E CB -0.024 29.663 29.700 -0.022 0.000 0.836 134 E HN 0.271 nan 8.360 nan 0.000 0.520 135 G N 0.449 109.215 108.800 -0.057 0.000 2.645 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 135 G C -0.588 174.219 174.900 -0.155 0.000 1.322 135 G CA 0.052 45.087 45.100 -0.108 0.000 0.898 135 G HN 0.567 nan 8.290 nan 0.000 0.573 136 V N -0.385 119.358 119.914 -0.285 0.000 2.876 136 V HA 0.814 4.934 4.120 0.000 0.000 0.312 136 V C 0.087 176.044 176.094 -0.228 0.000 1.085 136 V CA 0.319 62.455 62.300 -0.274 0.000 0.945 136 V CB 2.284 33.901 31.823 -0.344 0.000 1.017 136 V HN 1.383 nan 8.190 nan 0.000 0.428 137 T N 5.025 119.536 114.554 -0.072 0.000 2.779 137 T HA 0.577 4.927 4.350 0.000 0.000 0.280 137 T C -0.737 174.022 174.700 0.098 0.000 0.987 137 T CA -0.205 61.919 62.100 0.040 0.000 0.966 137 T CB 0.924 69.813 68.868 0.035 0.000 0.933 137 T HN 0.804 nan 8.240 nan 0.000 0.442 138 c N 2.522 121.251 118.600 0.216 0.000 2.889 138 c HA 0.996 5.566 4.570 0.000 0.000 0.307 138 c C -0.317 173.921 174.090 0.247 0.000 1.251 138 c CA -0.290 56.191 56.329 0.254 0.000 1.593 138 c CB 1.269 43.992 42.510 0.356 0.000 2.104 138 c HN 1.079 nan 8.230 nan 0.000 0.476 139 A N 0.973 123.939 122.820 0.243 0.000 2.606 139 A HA 0.864 5.185 4.320 0.000 0.000 0.293 139 A C -1.578 176.050 177.584 0.074 0.000 1.082 139 A CA -0.437 51.665 52.037 0.110 0.000 0.685 139 A CB 1.603 20.631 19.000 0.048 0.000 1.284 139 A HN 1.590 nan 8.150 nan 0.000 0.408 140 V N 1.332 121.159 119.914 -0.144 0.000 2.711 140 V HA 0.553 4.673 4.120 0.000 0.000 0.304 140 V C -1.180 174.697 176.094 -0.362 0.000 1.097 140 V CA -0.694 61.434 62.300 -0.286 0.000 0.906 140 V CB 1.862 33.295 31.823 -0.650 0.000 1.015 140 V HN 0.902 nan 8.190 nan 0.000 0.427 141 K N 5.749 125.936 120.400 -0.355 0.000 2.172 141 K HA 0.596 4.916 4.320 0.000 0.000 0.276 141 K C -1.407 174.715 176.600 -0.795 0.000 1.013 141 K CA -0.102 55.953 56.287 -0.385 0.000 0.913 141 K CB 1.324 33.685 32.500 -0.231 0.000 1.055 141 K HN 0.550 nan 8.250 nan 0.000 0.461 142 F N 0.468 120.170 119.950 -0.413 0.000 2.480 142 F HA 0.629 5.156 4.527 0.000 0.000 0.329 142 F C 0.826 176.453 175.800 -0.288 0.000 1.091 142 F CA -0.299 57.505 58.000 -0.326 0.000 0.972 142 F CB 2.311 41.322 39.000 0.019 0.000 1.150 142 F HN 0.660 nan 8.300 nan 0.000 0.467 143 G N 0.246 109.023 108.800 -0.039 0.000 2.488 143 G HA2 0.393 4.353 3.960 0.000 0.000 0.301 143 G HA3 0.393 4.353 3.960 0.000 0.000 0.301 143 G C -1.663 173.467 174.900 0.383 0.000 1.339 143 G CA -0.831 44.384 45.100 0.192 0.000 0.803 143 G HN 0.618 nan 8.290 nan 0.000 0.482 144 S N -0.890 115.045 115.700 0.392 0.000 2.592 144 S HA 0.297 4.767 4.470 0.000 0.000 0.271 144 S C 0.681 175.565 174.600 0.473 0.000 1.326 144 S CA -0.230 58.220 58.200 0.416 0.000 1.024 144 S CB 0.602 64.039 63.200 0.394 0.000 0.921 144 S HN 0.593 nan 8.310 nan 0.000 0.527 145 W N 3.716 125.152 121.300 0.227 0.000 2.630 145 W HA 0.078 4.738 4.660 0.000 0.000 0.271 145 W C 1.100 177.652 176.519 0.055 0.000 1.244 145 W CA 1.098 58.516 57.345 0.122 0.000 1.353 145 W CB 0.190 29.700 29.460 0.082 0.000 1.080 145 W HN 0.687 nan 8.180 nan 0.000 0.594 146 V N -3.303 116.707 119.914 0.159 0.000 3.548 146 V HA 0.280 4.400 4.120 0.000 0.000 0.279 146 V C -0.506 175.517 176.094 -0.118 0.000 1.446 146 V CA -0.109 62.158 62.300 -0.055 0.000 1.023 146 V CB -0.809 30.935 31.823 -0.131 0.000 0.820 146 V HN -0.077 nan 8.190 nan 0.000 0.438 147 Y N 2.617 123.002 120.300 0.143 0.000 2.330 147 Y HA 0.715 5.265 4.550 0.000 0.000 0.336 147 Y C 1.104 177.045 175.900 0.069 0.000 1.036 147 Y CA -0.033 58.135 58.100 0.113 0.000 1.125 147 Y CB 1.753 40.299 38.460 0.144 0.000 1.194 147 Y HN 0.304 nan 8.280 nan 0.000 0.469 148 S N 0.701 116.458 115.700 0.095 0.000 2.671 148 S HA 0.350 4.820 4.470 0.000 0.000 0.272 148 S C 1.502 176.012 174.600 -0.149 0.000 1.174 148 S CA -0.226 57.799 58.200 -0.292 0.000 1.004 148 S CB 0.823 63.590 63.200 -0.721 0.000 1.077 148 S HN 0.886 nan 8.310 nan 0.000 0.553 149 G N -0.497 108.111 108.800 -0.321 0.000 2.509 149 G HA2 -0.017 3.943 3.960 0.000 0.000 0.218 149 G HA3 -0.017 3.943 3.960 0.000 0.000 0.218 149 G C 0.791 175.719 174.900 0.047 0.000 1.124 149 G CA 0.149 45.172 45.100 -0.128 0.000 0.776 149 G HN 0.558 nan 8.290 nan 0.000 0.547 150 F N 0.898 120.793 119.950 -0.092 0.000 2.325 150 F HA 0.134 4.661 4.527 0.000 0.000 0.299 150 F C 2.406 178.198 175.800 -0.012 0.000 1.090 150 F CA 0.779 58.752 58.000 -0.044 0.000 1.392 150 F CB -0.044 38.929 39.000 -0.046 0.000 1.053 150 F HN 0.227 nan 8.300 nan 0.000 0.521 151 E N -0.787 119.535 120.200 0.204 0.000 2.228 151 E HA 0.241 4.591 4.350 0.000 0.000 0.197 151 E C 0.225 176.830 176.600 0.008 0.000 0.909 151 E CA 0.447 56.918 56.400 0.119 0.000 0.911 151 E CB 0.664 30.520 29.700 0.260 0.000 0.887 151 E HN 0.059 nan 8.360 nan 0.000 0.481 152 I N 1.680 122.275 120.570 0.041 0.000 2.410 152 I HA 0.246 4.416 4.170 0.000 0.000 0.286 152 I C -1.027 175.131 176.117 0.069 0.000 1.009 152 I CA -0.878 60.438 61.300 0.027 0.000 1.111 152 I CB 1.639 39.665 38.000 0.044 0.000 1.262 152 I HN -0.039 nan 8.210 nan 0.000 0.443 153 D N 7.042 127.481 120.400 0.065 0.000 2.177 153 D HA 0.508 5.148 4.640 0.000 0.000 0.247 153 D C -0.791 175.559 176.300 0.083 0.000 1.063 153 D CA -0.077 53.964 54.000 0.070 0.000 0.867 153 D CB 1.376 42.214 40.800 0.063 0.000 1.168 153 D HN 0.300 nan 8.370 nan 0.000 0.445 154 L N 3.073 124.347 121.223 0.085 0.000 2.334 154 L HA 0.535 4.876 4.340 0.000 0.000 0.275 154 L C 0.208 177.122 176.870 0.074 0.000 1.036 154 L CA -0.743 54.152 54.840 0.091 0.000 0.807 154 L CB 1.500 43.622 42.059 0.105 0.000 1.231 154 L HN 0.339 nan 8.230 nan 0.000 0.438 155 K N 1.009 121.451 120.400 0.069 0.000 2.527 155 K HA 0.576 4.896 4.320 0.000 0.000 0.260 155 K C -1.302 175.325 176.600 0.045 0.000 0.937 155 K CA -0.543 55.776 56.287 0.053 0.000 0.826 155 K CB 2.343 34.872 32.500 0.048 0.000 1.359 155 K HN 0.650 nan 8.250 nan 0.000 0.434 156 T N -0.413 114.164 114.554 0.037 0.000 2.888 156 T HA 0.281 4.631 4.350 0.000 0.000 0.284 156 T C 0.193 174.903 174.700 0.017 0.000 1.017 156 T CA -0.775 61.342 62.100 0.028 0.000 1.022 156 T CB 1.483 70.373 68.868 0.036 0.000 1.013 156 T HN 0.494 nan 8.240 nan 0.000 0.465 157 D N 0.531 120.935 120.400 0.006 0.000 2.317 157 D HA 0.119 4.759 4.640 0.000 0.000 0.211 157 D C 0.809 177.111 176.300 0.005 0.000 0.966 157 D CA 1.088 55.089 54.000 0.001 0.000 0.876 157 D CB 0.492 41.286 40.800 -0.010 0.000 0.927 157 D HN 0.745 nan 8.370 nan 0.000 0.519 158 T N -1.560 113.000 114.554 0.010 0.000 2.775 158 T HA 0.104 4.454 4.350 0.000 0.000 0.320 158 T C -0.659 174.052 174.700 0.018 0.000 1.597 158 T CA -0.643 61.464 62.100 0.012 0.000 1.022 158 T CB 1.324 70.196 68.868 0.007 0.000 1.485 158 T HN -0.403 nan 8.240 nan 0.000 0.494 159 D N 0.628 121.037 120.400 0.015 0.000 2.249 159 D HA 0.085 4.725 4.640 0.000 0.000 0.205 159 D C 0.388 176.695 176.300 0.013 0.000 0.962 159 D CA 0.962 54.971 54.000 0.015 0.000 0.860 159 D CB 0.322 41.128 40.800 0.011 0.000 0.955 159 D HN 0.379 nan 8.370 nan 0.000 0.505 160 Q N 1.013 120.820 119.800 0.012 0.000 2.322 160 Q HA 0.226 4.566 4.340 0.000 0.000 0.256 160 Q C -0.226 175.784 176.000 0.016 0.000 0.960 160 Q CA -0.394 55.414 55.803 0.009 0.000 0.934 160 Q CB 1.845 30.588 28.738 0.007 0.000 1.200 160 Q HN -0.069 nan 8.270 nan 0.000 0.435 161 V N 2.632 122.554 119.914 0.014 0.000 2.599 161 V HA -0.099 4.022 4.120 0.000 0.000 0.300 161 V C 0.651 176.764 176.094 0.032 0.000 1.034 161 V CA -0.084 62.233 62.300 0.029 0.000 1.115 161 V CB 0.481 32.309 31.823 0.009 0.000 0.934 161 V HN 0.623 nan 8.190 nan 0.000 0.485 162 D N 4.502 124.929 120.400 0.045 0.000 2.346 162 D HA 0.076 4.716 4.640 0.000 0.000 0.267 162 D C 0.585 176.928 176.300 0.072 0.000 1.320 162 D CA 0.346 54.373 54.000 0.045 0.000 0.951 162 D CB 0.427 41.249 40.800 0.036 0.000 1.079 162 D HN 0.494 nan 8.370 nan 0.000 0.509 163 L N 2.762 124.023 121.223 0.063 0.000 2.667 163 L HA 0.019 4.360 4.340 0.000 0.000 0.232 163 L C 2.156 179.097 176.870 0.119 0.000 1.138 163 L CA -0.037 54.859 54.840 0.093 0.000 0.921 163 L CB -0.077 41.991 42.059 0.014 0.000 1.180 163 L HN 0.344 nan 8.230 nan 0.000 0.487 164 S N -0.828 114.924 115.700 0.087 0.000 2.442 164 S HA -0.125 4.345 4.470 0.000 0.000 0.236 164 S C 1.523 176.180 174.600 0.095 0.000 1.007 164 S CA 1.067 59.312 58.200 0.075 0.000 0.965 164 S CB -0.205 63.024 63.200 0.048 0.000 0.773 164 S HN 0.463 nan 8.310 nan 0.000 0.504 165 S N -0.752 115.017 115.700 0.115 0.000 2.741 165 S HA 0.334 4.804 4.470 0.000 0.000 0.247 165 S C -0.364 174.322 174.600 0.143 0.000 1.050 165 S CA -0.871 57.392 58.200 0.105 0.000 1.025 165 S CB -0.752 62.484 63.200 0.060 0.000 0.897 165 S HN 0.481 nan 8.310 nan 0.000 0.508 166 Y N 3.005 123.352 120.300 0.077 0.000 2.442 166 Y HA 0.305 4.855 4.550 0.000 0.000 0.330 166 Y C 0.274 176.266 175.900 0.154 0.000 1.129 166 Y CA -0.993 57.170 58.100 0.104 0.000 1.365 166 Y CB 0.197 38.705 38.460 0.080 0.000 1.233 166 Y HN 0.427 nan 8.280 nan 0.000 0.529 167 Y N 6.367 126.411 120.300 -0.426 0.000 2.852 167 Y HA 0.004 4.554 4.550 0.000 0.000 0.343 167 Y C 1.035 176.925 175.900 -0.017 0.000 1.280 167 Y CA -0.198 57.769 58.100 -0.222 0.000 1.604 167 Y CB 0.190 38.473 38.460 -0.294 0.000 1.216 167 Y HN 0.833 nan 8.280 nan 0.000 0.541 168 A N 3.866 126.681 122.820 -0.008 0.000 1.978 168 A HA -0.140 4.180 4.320 0.000 0.000 0.220 168 A C 1.851 179.220 177.584 -0.359 0.000 1.170 168 A CA 1.934 53.910 52.037 -0.103 0.000 0.636 168 A CB -0.388 18.604 19.000 -0.013 0.000 0.810 168 A HN 0.644 nan 8.150 nan 0.000 0.448 169 S N -0.404 114.694 115.700 -1.003 0.000 2.601 169 S HA 0.243 4.713 4.470 0.000 0.000 0.244 169 S C 0.542 174.661 174.600 -0.802 0.000 1.001 169 S CA 0.140 57.862 58.200 -0.798 0.000 0.984 169 S CB -0.092 62.787 63.200 -0.535 0.000 0.842 169 S HN 0.574 nan 8.310 nan 0.000 0.474 170 S N 1.667 116.956 115.700 -0.684 0.000 2.560 170 S HA 0.062 4.532 4.470 0.000 0.000 0.276 170 S C 1.411 176.011 174.600 0.000 0.000 1.350 170 S CA -0.035 58.113 58.200 -0.087 0.000 1.024 170 S CB 0.439 63.721 63.200 0.136 0.000 0.864 170 S HN 0.200 nan 8.310 nan 0.000 0.536 171 K N 1.514 121.964 120.400 0.083 0.000 2.288 171 K HA 0.036 4.356 4.320 0.000 0.000 0.201 171 K C -0.434 175.987 176.600 -0.297 0.000 1.048 171 K CA 0.919 57.135 56.287 -0.119 0.000 0.956 171 K CB -0.160 32.248 32.500 -0.153 0.000 0.746 171 K HN 0.651 nan 8.250 nan 0.000 0.461 172 Y N 0.262 120.664 120.300 0.170 0.000 2.485 172 Y HA 0.297 4.847 4.550 0.000 0.000 0.345 172 Y C 0.050 176.095 175.900 0.242 0.000 0.998 172 Y CA -1.190 57.053 58.100 0.238 0.000 1.059 172 Y CB 1.612 40.270 38.460 0.330 0.000 1.234 172 Y HN -0.128 nan 8.280 nan 0.000 0.461 173 E N 3.206 123.596 120.200 0.316 0.000 2.171 173 E HA 0.399 4.749 4.350 0.000 0.000 0.271 173 E C -1.215 175.449 176.600 0.107 0.000 0.916 173 E CA -0.725 55.770 56.400 0.158 0.000 0.774 173 E CB 0.910 30.663 29.700 0.090 0.000 1.128 173 E HN 0.492 nan 8.360 nan 0.000 0.403 174 I N 6.441 126.943 120.570 -0.114 0.000 2.396 174 I HA 0.029 4.199 4.170 0.000 0.000 0.289 174 I C 1.117 177.205 176.117 -0.047 0.000 1.056 174 I CA 0.168 61.389 61.300 -0.133 0.000 1.365 174 I CB 0.836 38.587 38.000 -0.415 0.000 1.407 174 I HN 0.787 nan 8.210 nan 0.000 0.509 175 L N 4.464 125.703 121.223 0.027 0.000 2.354 175 L HA 0.085 4.425 4.340 0.000 0.000 0.212 175 L C 0.699 177.571 176.870 0.003 0.000 1.091 175 L CA 0.476 55.325 54.840 0.016 0.000 0.828 175 L CB -0.047 42.030 42.059 0.030 0.000 0.973 175 L HN 0.802 nan 8.230 nan 0.000 0.461 176 S N -0.832 114.874 115.700 0.009 0.000 2.565 176 S HA 0.748 5.218 4.470 0.000 0.000 0.274 176 S C -1.245 173.354 174.600 -0.001 0.000 1.144 176 S CA -0.336 57.865 58.200 0.000 0.000 0.849 176 S CB 2.150 65.356 63.200 0.010 0.000 1.103 176 S HN 0.081 nan 8.310 nan 0.000 0.455 177 A N 1.460 124.271 122.820 -0.015 0.000 2.437 177 A HA 0.842 5.162 4.320 0.000 0.000 0.293 177 A C -0.578 176.991 177.584 -0.024 0.000 1.038 177 A CA -0.610 51.412 52.037 -0.025 0.000 0.708 177 A CB 1.881 20.857 19.000 -0.040 0.000 1.251 177 A HN 0.938 nan 8.150 nan 0.000 0.409 178 T N 2.555 117.087 114.554 -0.038 0.000 2.928 178 T HA 0.524 4.874 4.350 0.000 0.000 0.296 178 T C -1.081 173.590 174.700 -0.048 0.000 1.000 178 T CA -0.381 61.702 62.100 -0.028 0.000 0.989 178 T CB 1.261 70.119 68.868 -0.016 0.000 1.005 178 T HN 0.737 nan 8.240 nan 0.000 0.442 179 Q N 1.764 121.554 119.800 -0.016 0.000 2.341 179 Q HA 0.710 5.050 4.340 0.000 0.000 0.268 179 Q C -1.240 174.773 176.000 0.022 0.000 1.013 179 Q CA -1.038 54.766 55.803 0.002 0.000 0.798 179 Q CB 1.344 30.127 28.738 0.074 0.000 1.253 179 Q HN 0.486 nan 8.270 nan 0.000 0.457 180 T N 1.006 115.572 114.554 0.021 0.000 2.937 180 T HA 0.371 4.722 4.350 0.000 0.000 0.297 180 T C -0.551 174.173 174.700 0.039 0.000 0.991 180 T CA -0.823 61.293 62.100 0.027 0.000 0.990 180 T CB 1.724 70.602 68.868 0.017 0.000 0.991 180 T HN 0.569 nan 8.240 nan 0.000 0.440 181 R N 2.352 122.879 120.500 0.044 0.000 2.537 181 R HA 0.250 4.590 4.340 0.000 0.000 0.280 181 R C -0.533 175.794 176.300 0.046 0.000 1.058 181 R CA 0.118 56.249 56.100 0.052 0.000 1.057 181 R CB 0.476 30.806 30.300 0.050 0.000 0.973 181 R HN 0.665 nan 8.270 nan 0.000 0.438 182 Q N 2.284 122.115 119.800 0.051 0.000 2.397 182 Q HA 0.418 4.758 4.340 0.000 0.000 0.275 182 Q C -1.512 174.515 176.000 0.045 0.000 1.090 182 Q CA -0.980 54.850 55.803 0.046 0.000 0.809 182 Q CB 3.115 31.880 28.738 0.045 0.000 1.362 182 Q HN 0.353 nan 8.270 nan 0.000 0.431 183 V N 2.543 122.475 119.914 0.030 0.000 2.357 183 V HA 0.228 4.348 4.120 0.000 0.000 0.281 183 V C -0.833 175.232 176.094 -0.049 0.000 1.015 183 V CA -0.634 61.658 62.300 -0.012 0.000 0.827 183 V CB 1.498 33.314 31.823 -0.012 0.000 1.018 183 V HN 0.697 nan 8.190 nan 0.000 0.432 184 Q N 2.785 122.546 119.800 -0.064 0.000 2.294 184 Q HA 0.397 4.737 4.340 0.000 0.000 0.257 184 Q C -0.790 175.042 176.000 -0.281 0.000 0.955 184 Q CA -0.075 55.623 55.803 -0.175 0.000 0.936 184 Q CB 0.677 29.323 28.738 -0.153 0.000 1.188 184 Q HN 0.745 nan 8.270 nan 0.000 0.420 185 H N 2.494 121.417 119.070 -0.245 0.000 2.597 185 H HA 0.240 4.796 4.556 0.000 0.000 0.303 185 H C -0.908 174.209 175.328 -0.351 0.000 1.057 185 H CA -0.240 55.707 56.048 -0.168 0.000 1.261 185 H CB 0.372 30.082 29.762 -0.087 0.000 1.397 185 H HN 0.585 nan 8.280 nan 0.000 0.461 186 Y N 0.428 120.801 120.300 0.123 0.000 2.356 186 Y HA 0.141 4.691 4.550 0.000 0.000 0.341 186 Y C 1.535 177.480 175.900 0.074 0.000 1.343 186 Y CA -0.339 57.797 58.100 0.060 0.000 1.570 186 Y CB 0.851 39.309 38.460 -0.004 0.000 1.558 186 Y HN 0.500 nan 8.280 nan 0.000 0.557 187 S N -1.357 114.460 115.700 0.195 0.000 2.666 187 S HA 0.029 4.500 4.470 0.000 0.000 0.239 187 S C 1.294 175.953 174.600 0.099 0.000 1.031 187 S CA 0.101 58.371 58.200 0.117 0.000 1.015 187 S CB -0.654 62.589 63.200 0.071 0.000 0.981 187 S HN 0.818 nan 8.310 nan 0.000 0.547 188 C N 0.715 120.080 119.300 0.108 0.000 2.446 188 C HA 0.347 4.807 4.460 0.000 0.000 0.279 188 C C 0.867 175.907 174.990 0.083 0.000 1.366 188 C CA -0.891 58.170 59.018 0.071 0.000 1.763 188 C CB -2.104 25.661 27.740 0.041 0.000 1.929 188 C HN 0.642 nan 8.230 nan 0.000 0.509 189 C N 0.071 119.444 119.300 0.122 0.000 2.505 189 C HA 0.413 4.873 4.460 0.000 0.000 0.342 189 C C -1.601 173.467 174.990 0.130 0.000 1.121 189 C CA -0.770 58.323 59.018 0.125 0.000 1.306 189 C CB 0.614 28.441 27.740 0.144 0.000 1.897 189 C HN 0.161 nan 8.230 nan 0.000 0.446 190 P HA -0.122 nan 4.420 nan 0.000 0.221 190 P C 0.435 177.753 177.300 0.031 0.000 1.145 190 P CA 1.491 64.671 63.100 0.132 0.000 0.795 190 P CB 0.200 32.016 31.700 0.194 0.000 0.775 191 E N -0.059 120.031 120.200 -0.184 0.000 2.134 191 E HA 0.290 4.640 4.350 0.000 0.000 0.278 191 E C -2.798 173.398 176.600 -0.673 0.000 0.959 191 E CA -3.208 52.672 56.400 -0.867 0.000 0.783 191 E CB 0.617 29.548 29.700 -1.281 0.000 1.095 191 E HN -0.022 nan 8.360 nan 0.000 0.399 192 P HA -0.051 nan 4.420 nan 0.000 0.266 192 P C -1.175 175.774 177.300 -0.585 0.000 1.180 192 P CA 0.665 63.417 63.100 -0.581 0.000 0.765 192 P CB 0.042 31.462 31.700 -0.467 0.000 0.806 193 Y N 1.470 121.657 120.300 -0.189 0.000 2.409 193 Y HA 0.534 5.084 4.550 0.000 0.000 0.343 193 Y C 0.118 176.009 175.900 -0.015 0.000 0.973 193 Y CA -0.654 57.421 58.100 -0.042 0.000 1.064 193 Y CB 1.273 39.776 38.460 0.072 0.000 1.207 193 Y HN 0.109 nan 8.280 nan 0.000 0.452 194 I N 2.981 123.648 120.570 0.162 0.000 2.465 194 I HA 0.378 4.548 4.170 0.000 0.000 0.291 194 I C -0.872 175.349 176.117 0.173 0.000 1.014 194 I CA -0.766 60.608 61.300 0.123 0.000 1.093 194 I CB 1.717 39.763 38.000 0.078 0.000 1.267 194 I HN 0.673 nan 8.210 nan 0.000 0.431 195 D N 4.184 124.666 120.400 0.138 0.000 2.552 195 D HA 0.690 5.330 4.640 0.000 0.000 0.239 195 D C -1.405 174.948 176.300 0.088 0.000 1.139 195 D CA -0.726 53.339 54.000 0.109 0.000 0.914 195 D CB 1.790 42.638 40.800 0.081 0.000 1.461 195 D HN 0.125 nan 8.370 nan 0.000 0.462 196 V N 1.189 121.161 119.914 0.097 0.000 2.384 196 V HA 0.396 4.516 4.120 0.000 0.000 0.287 196 V C -0.475 175.663 176.094 0.073 0.000 1.020 196 V CA -0.870 61.494 62.300 0.106 0.000 0.850 196 V CB 1.072 33.002 31.823 0.177 0.000 0.987 196 V HN 0.592 nan 8.190 nan 0.000 0.436 197 N N 4.010 122.725 118.700 0.025 0.000 2.408 197 N HA 0.307 5.048 4.740 0.000 0.000 0.257 197 N C -0.861 174.608 175.510 -0.068 0.000 1.064 197 N CA -0.357 52.682 53.050 -0.018 0.000 0.952 197 N CB 1.138 39.620 38.487 -0.007 0.000 1.093 197 N HN 0.565 nan 8.380 nan 0.000 0.490 198 L N 5.161 126.303 121.223 -0.135 0.000 2.260 198 L HA 0.478 4.818 4.340 0.000 0.000 0.289 198 L C -1.176 175.593 176.870 -0.167 0.000 1.057 198 L CA -0.395 54.290 54.840 -0.259 0.000 0.811 198 L CB 0.887 42.651 42.059 -0.491 0.000 1.184 198 L HN 0.293 nan 8.230 nan 0.000 0.429 199 V N 6.429 126.277 119.914 -0.109 0.000 2.445 199 V HA 0.387 4.507 4.120 0.000 0.000 0.283 199 V C -0.444 175.650 176.094 0.000 0.000 1.014 199 V CA -0.680 61.602 62.300 -0.030 0.000 0.852 199 V CB 1.441 33.260 31.823 -0.007 0.000 1.021 199 V HN 0.602 nan 8.190 nan 0.000 0.435 200 V N 3.370 123.312 119.914 0.046 0.000 2.459 200 V HA 0.710 4.830 4.120 0.000 0.000 0.295 200 V C -0.387 175.851 176.094 0.240 0.000 1.029 200 V CA -0.531 61.825 62.300 0.094 0.000 0.874 200 V CB 1.686 33.530 31.823 0.035 0.000 0.985 200 V HN 0.849 nan 8.190 nan 0.000 0.438 201 K N 6.058 126.580 120.400 0.203 0.000 2.235 201 K HA 0.695 5.015 4.320 0.000 0.000 0.266 201 K C -1.260 175.510 176.600 0.282 0.000 0.980 201 K CA -0.565 55.841 56.287 0.197 0.000 0.849 201 K CB 1.244 33.790 32.500 0.078 0.000 1.098 201 K HN 0.833 nan 8.250 nan 0.000 0.445 202 F N 1.261 121.232 119.950 0.035 0.000 2.711 202 F HA 0.633 5.160 4.527 0.000 0.000 0.313 202 F C -1.280 174.582 175.800 0.103 0.000 1.141 202 F CA -1.207 56.830 58.000 0.062 0.000 0.941 202 F CB 0.966 40.017 39.000 0.085 0.000 1.349 202 F HN 0.588 nan 8.300 nan 0.000 0.464 203 R N -0.207 120.427 120.500 0.223 0.000 2.766 203 R HA 0.560 4.900 4.340 0.000 0.000 0.270 203 R C -1.377 175.069 176.300 0.243 0.000 1.035 203 R CA -1.040 55.133 56.100 0.122 0.000 0.911 203 R CB 1.696 32.013 30.300 0.028 0.000 1.243 203 R HN 0.765 nan 8.270 nan 0.000 0.460 204 E N 0.317 120.570 120.200 0.089 0.000 2.421 204 E HA 0.161 4.512 4.350 0.000 0.000 0.253 204 E C 0.354 176.922 176.600 -0.053 0.000 1.277 204 E CA -0.316 56.028 56.400 -0.093 0.000 0.968 204 E CB 0.891 30.514 29.700 -0.128 0.000 1.040 204 E HN 0.447 nan 8.360 nan 0.000 0.512 205 R N -0.432 120.011 120.500 -0.095 0.000 2.144 205 R HA 0.213 4.553 4.340 0.000 0.000 0.195 205 R C 0.673 176.947 176.300 -0.044 0.000 1.077 205 R CA 0.901 56.970 56.100 -0.052 0.000 1.120 205 R CB 0.716 30.982 30.300 -0.057 0.000 1.060 205 R HN 0.456 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.468 120.500 -0.053 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