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 2uz6_1_H DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 2 A N 1.702 124.505 122.820 -0.028 0.000 1.859 2 A HA -0.333 3.987 4.320 0.000 0.000 0.218 2 A C 1.675 179.239 177.584 -0.034 0.000 1.209 2 A CA 2.396 54.415 52.037 -0.030 0.000 0.639 2 A CB -1.223 17.765 19.000 -0.020 0.000 0.835 2 A HN 0.530 nan 8.150 nan 0.000 0.450 3 N N -0.704 117.986 118.700 -0.016 0.000 2.137 3 N HA -0.195 4.545 4.740 0.000 0.000 0.190 3 N C 1.620 177.098 175.510 -0.054 0.000 1.017 3 N CA 1.359 54.418 53.050 0.015 0.000 0.859 3 N CB -0.244 38.268 38.487 0.043 0.000 1.002 3 N HN 0.428 nan 8.380 nan 0.000 0.428 4 L N 0.795 121.952 121.223 -0.112 0.000 2.072 4 L HA 0.019 4.359 4.340 0.000 0.000 0.205 4 L C 2.010 178.701 176.870 -0.298 0.000 1.079 4 L CA 1.423 56.118 54.840 -0.242 0.000 0.752 4 L CB -0.433 41.526 42.059 -0.166 0.000 0.906 4 L HN 0.196 nan 8.230 nan 0.000 0.436 5 M N -0.955 118.539 119.600 -0.177 0.000 2.108 5 M HA -0.237 4.243 4.480 0.000 0.000 0.261 5 M C 2.470 178.664 176.300 -0.175 0.000 1.066 5 M CA 1.836 57.042 55.300 -0.157 0.000 1.107 5 M CB -0.344 32.204 32.600 -0.086 0.000 1.356 5 M HN 0.218 nan 8.290 nan 0.000 0.406 6 R N 0.330 120.755 120.500 -0.125 0.000 2.115 6 R HA -0.157 4.183 4.340 0.000 0.000 0.230 6 R C 2.050 178.256 176.300 -0.156 0.000 1.111 6 R CA 1.081 57.142 56.100 -0.066 0.000 0.976 6 R CB -0.149 30.174 30.300 0.039 0.000 0.870 6 R HN 0.251 nan 8.270 nan 0.000 0.445 7 L N 1.285 122.265 121.223 -0.405 0.000 1.973 7 L HA -0.122 4.218 4.340 0.000 0.000 0.208 7 L C 1.763 178.074 176.870 -0.932 0.000 1.073 7 L CA 1.886 56.143 54.840 -0.972 0.000 0.746 7 L CB -0.427 40.843 42.059 -1.316 0.000 0.891 7 L HN 0.004 nan 8.230 nan 0.000 0.433 8 K N -0.635 119.184 120.400 -0.968 0.000 2.034 8 K HA -0.243 4.077 4.320 0.000 0.000 0.214 8 K C 2.297 178.502 176.600 -0.658 0.000 1.051 8 K CA 1.891 57.597 56.287 -0.969 0.000 0.931 8 K CB -0.760 31.381 32.500 -0.599 0.000 0.715 8 K HN 0.455 nan 8.250 nan 0.000 0.446 9 S N 1.129 116.618 115.700 -0.351 0.000 2.380 9 S HA -0.227 4.243 4.470 0.000 0.000 0.229 9 S C 1.529 176.027 174.600 -0.171 0.000 1.043 9 S CA 1.998 60.097 58.200 -0.169 0.000 1.038 9 S CB -0.332 62.804 63.200 -0.106 0.000 0.872 9 S HN 0.205 nan 8.310 nan 0.000 0.456 10 D N 1.055 121.312 120.400 -0.239 0.000 2.103 10 D HA 0.017 4.657 4.640 0.000 0.000 0.199 10 D C 2.051 178.226 176.300 -0.207 0.000 0.978 10 D CA 0.953 54.857 54.000 -0.161 0.000 0.829 10 D CB -0.543 40.205 40.800 -0.088 0.000 0.981 10 D HN 0.391 nan 8.370 nan 0.000 0.464 11 L N -0.227 120.732 121.223 -0.439 0.000 2.127 11 L HA -0.179 4.161 4.340 0.000 0.000 0.211 11 L C 1.966 178.713 176.870 -0.205 0.000 1.089 11 L CA 0.992 55.568 54.840 -0.441 0.000 0.757 11 L CB -0.228 41.352 42.059 -0.799 0.000 0.899 11 L HN 0.005 nan 8.230 nan 0.000 0.434 12 F N -1.154 118.787 119.950 -0.015 0.000 2.485 12 F HA 0.101 4.628 4.527 -0.000 0.000 0.274 12 F C 2.256 178.066 175.800 0.017 0.000 0.963 12 F CA -0.105 57.906 58.000 0.018 0.000 1.169 12 F CB -1.231 37.778 39.000 0.015 0.000 1.145 12 F HN -0.082 nan 8.300 nan 0.000 0.682 13 N N 0.784 119.600 118.700 0.192 0.000 2.430 13 N HA -0.126 4.614 4.740 0.000 0.000 0.186 13 N C 0.921 176.475 175.510 0.073 0.000 1.032 13 N CA 0.816 53.931 53.050 0.108 0.000 0.893 13 N CB -0.358 38.169 38.487 0.067 0.000 0.957 13 N HN 0.324 nan 8.380 nan 0.000 0.442 14 R N 0.049 120.585 120.500 0.060 0.000 2.633 14 R HA 0.209 4.549 4.340 0.000 0.000 0.348 14 R C -0.308 176.028 176.300 0.059 0.000 1.100 14 R CA -0.122 56.006 56.100 0.047 0.000 1.068 14 R CB 0.416 30.731 30.300 0.025 0.000 1.351 14 R HN 0.109 nan 8.270 nan 0.000 0.575 15 S N -0.682 115.069 115.700 0.084 0.000 2.565 15 S HA 0.588 5.058 4.470 0.000 0.000 0.269 15 S C -2.951 171.712 174.600 0.106 0.000 1.153 15 S CA -1.428 56.827 58.200 0.092 0.000 0.835 15 S CB 2.073 65.334 63.200 0.102 0.000 1.122 15 S HN -0.144 nan 8.310 nan 0.000 0.462 16 P HA 0.403 nan 4.420 nan 0.000 0.278 16 P C -0.528 176.845 177.300 0.122 0.000 1.266 16 P CA -0.818 62.338 63.100 0.093 0.000 0.807 16 P CB 0.371 32.112 31.700 0.067 0.000 1.094 17 M N 1.036 120.706 119.600 0.118 0.000 2.269 17 M HA 0.014 4.494 4.480 0.000 0.000 0.350 17 M C 0.015 176.405 176.300 0.150 0.000 1.429 17 M CA -0.066 55.326 55.300 0.154 0.000 1.063 17 M CB -0.629 32.054 32.600 0.139 0.000 1.841 17 M HN 0.429 nan 8.290 nan 0.000 0.455 18 Y N 8.511 128.845 120.300 0.056 0.000 2.805 18 Y HA 0.013 4.563 4.550 -0.000 0.000 0.331 18 Y C -1.539 174.295 175.900 -0.110 0.000 1.241 18 Y CA -0.708 57.354 58.100 -0.062 0.000 1.546 18 Y CB 0.302 38.690 38.460 -0.121 0.000 1.248 18 Y HN 0.441 nan 8.280 nan 0.000 0.559 19 P HA 0.274 nan 4.420 nan 0.000 0.254 19 P C 0.180 177.087 177.300 -0.655 0.000 1.620 19 P CA 0.776 63.623 63.100 -0.422 0.000 1.050 19 P CB -0.090 31.469 31.700 -0.234 0.000 1.539 20 G N 1.571 109.417 108.800 -1.590 0.000 2.796 20 G HA2 -0.133 3.827 3.960 0.000 0.000 0.571 20 G HA3 -0.133 3.827 3.960 0.000 0.000 0.571 20 G C -3.113 171.150 174.900 -1.061 0.000 1.370 20 G CA -0.768 43.547 45.100 -1.309 0.000 0.856 20 G HN 0.175 nan 8.290 nan 0.000 0.538 21 P HA 0.598 nan 4.420 nan 0.000 0.279 21 P C 0.199 177.375 177.300 -0.206 0.000 1.276 21 P CA 0.551 63.439 63.100 -0.354 0.000 0.801 21 P CB 1.504 32.993 31.700 -0.352 0.000 1.127 22 T N -4.166 110.331 114.554 -0.094 0.000 2.754 22 T HA 0.364 4.714 4.350 0.000 0.000 0.296 22 T C 1.001 175.705 174.700 0.007 0.000 1.205 22 T CA -0.813 61.285 62.100 -0.003 0.000 1.009 22 T CB 1.239 70.099 68.868 -0.013 0.000 1.368 22 T HN 0.175 nan 8.240 nan 0.000 0.509 23 K N 0.091 120.501 120.400 0.018 0.000 2.032 23 K HA -0.110 4.210 4.320 0.000 0.000 0.209 23 K C 1.272 177.837 176.600 -0.057 0.000 1.048 23 K CA 1.931 58.202 56.287 -0.027 0.000 0.927 23 K CB -0.304 32.141 32.500 -0.091 0.000 0.712 23 K HN 0.548 nan 8.250 nan 0.000 0.441 24 D N 0.595 120.967 120.400 -0.048 0.000 2.312 24 D HA -0.062 4.578 4.640 0.000 0.000 0.211 24 D C -0.304 175.980 176.300 -0.027 0.000 0.964 24 D CA 1.111 55.085 54.000 -0.044 0.000 0.877 24 D CB 0.043 40.822 40.800 -0.034 0.000 0.924 24 D HN 0.137 nan 8.370 nan 0.000 0.515 25 D N -0.248 120.140 120.400 -0.021 0.000 2.714 25 D HA 0.176 4.816 4.640 0.000 0.000 0.264 25 D C -2.472 173.820 176.300 -0.013 0.000 1.231 25 D CA -1.172 52.822 54.000 -0.010 0.000 0.802 25 D CB 1.863 42.662 40.800 -0.003 0.000 1.319 25 D HN -0.019 nan 8.370 nan 0.000 0.528 26 P HA 0.401 nan 4.420 nan 0.000 0.277 26 P C -0.953 176.346 177.300 -0.002 0.000 1.276 26 P CA -0.790 62.308 63.100 -0.004 0.000 0.788 26 P CB 1.049 32.767 31.700 0.031 0.000 1.114 27 L N -0.871 120.352 121.223 0.001 0.000 2.464 27 L HA 0.435 4.775 4.340 0.000 0.000 0.266 27 L C -0.889 176.021 176.870 0.067 0.000 0.965 27 L CA -0.078 54.781 54.840 0.031 0.000 0.833 27 L CB 1.847 43.909 42.059 0.006 0.000 1.296 27 L HN 0.229 nan 8.230 nan 0.000 0.405 28 T N 3.609 118.219 114.554 0.093 0.000 2.806 28 T HA 0.657 5.007 4.350 0.000 0.000 0.290 28 T C -0.599 174.200 174.700 0.165 0.000 0.966 28 T CA -0.328 61.834 62.100 0.103 0.000 1.060 28 T CB 1.247 70.163 68.868 0.079 0.000 0.927 28 T HN 0.353 nan 8.240 nan 0.000 0.485 29 V N 3.527 123.531 119.914 0.151 0.000 2.588 29 V HA 0.466 4.586 4.120 0.000 0.000 0.304 29 V C 0.011 176.181 176.094 0.126 0.000 1.042 29 V CA -0.814 61.602 62.300 0.194 0.000 0.877 29 V CB 2.255 34.174 31.823 0.159 0.000 0.996 29 V HN 0.992 nan 8.190 nan 0.000 0.425 30 T N 6.130 120.760 114.554 0.126 0.000 2.770 30 T HA 0.643 4.993 4.350 0.000 0.000 0.283 30 T C -0.686 174.011 174.700 -0.005 0.000 0.988 30 T CA -0.283 61.846 62.100 0.048 0.000 0.957 30 T CB 1.337 70.224 68.868 0.033 0.000 0.930 30 T HN 0.351 nan 8.240 nan 0.000 0.443 31 L N 2.952 124.135 121.223 -0.067 0.000 2.334 31 L HA 0.901 5.241 4.340 0.000 0.000 0.276 31 L C 0.010 176.721 176.870 -0.264 0.000 1.014 31 L CA 0.068 54.783 54.840 -0.208 0.000 0.815 31 L CB 1.552 43.465 42.059 -0.243 0.000 1.268 31 L HN 0.818 nan 8.230 nan 0.000 0.428 32 G N 2.774 111.308 108.800 -0.443 0.000 2.718 32 G HA2 0.607 4.567 3.960 0.000 0.000 0.295 32 G HA3 0.607 4.567 3.960 0.000 0.000 0.295 32 G C -1.896 172.665 174.900 -0.565 0.000 1.421 32 G CA -0.461 44.434 45.100 -0.341 0.000 0.902 32 G HN 0.369 nan 8.290 nan 0.000 0.501 33 F N -0.186 119.640 119.950 -0.207 0.000 2.561 33 F HA 0.669 5.196 4.527 0.000 0.000 0.321 33 F C 0.311 176.043 175.800 -0.114 0.000 1.065 33 F CA -0.890 56.981 58.000 -0.215 0.000 0.934 33 F CB 3.129 41.876 39.000 -0.421 0.000 1.215 33 F HN 0.267 nan 8.300 nan 0.000 0.471 34 T N 3.401 118.038 114.554 0.137 0.000 2.991 34 T HA 0.305 4.655 4.350 0.000 0.000 0.347 34 T C -0.752 173.972 174.700 0.041 0.000 1.122 34 T CA -0.403 61.723 62.100 0.043 0.000 1.062 34 T CB 0.539 69.392 68.868 -0.026 0.000 1.043 34 T HN 0.318 nan 8.240 nan 0.000 0.491 35 L N 3.597 124.856 121.223 0.059 0.000 2.453 35 L HA 0.252 4.592 4.340 0.000 0.000 0.272 35 L C 1.100 178.066 176.870 0.161 0.000 1.182 35 L CA 0.827 55.736 54.840 0.116 0.000 0.858 35 L CB 0.581 42.666 42.059 0.044 0.000 1.120 35 L HN 0.629 nan 8.230 nan 0.000 0.474 36 Q N 1.706 121.603 119.800 0.163 0.000 2.477 36 Q HA 0.306 4.646 4.340 0.000 0.000 0.252 36 Q C -0.491 175.560 176.000 0.085 0.000 0.869 36 Q CA -0.054 55.801 55.803 0.086 0.000 0.969 36 Q CB 1.172 29.864 28.738 -0.075 0.000 1.144 36 Q HN 0.665 nan 8.270 nan 0.000 0.577 37 D N -0.692 119.810 120.400 0.170 0.000 2.685 37 D HA 0.307 4.947 4.640 0.000 0.000 0.236 37 D C -1.692 174.741 176.300 0.220 0.000 1.233 37 D CA -0.489 53.605 54.000 0.156 0.000 0.760 37 D CB 1.748 42.535 40.800 -0.023 0.000 1.410 37 D HN -0.036 nan 8.370 nan 0.000 0.439 38 I N 2.979 123.704 120.570 0.258 0.000 2.282 38 I HA 0.121 4.291 4.170 0.000 0.000 0.290 38 I C 1.729 177.949 176.117 0.172 0.000 1.090 38 I CA -0.527 60.807 61.300 0.058 0.000 1.231 38 I CB 1.183 38.992 38.000 -0.318 0.000 1.434 38 I HN 0.295 nan 8.210 nan 0.000 0.487 39 V N 2.291 122.268 119.914 0.105 0.000 3.306 39 V HA 0.201 4.321 4.120 0.000 0.000 0.264 39 V C 0.683 176.843 176.094 0.111 0.000 1.149 39 V CA 0.721 63.083 62.300 0.103 0.000 1.143 39 V CB -0.526 31.321 31.823 0.040 0.000 0.767 39 V HN 0.733 nan 8.190 nan 0.000 0.476 40 K N -0.112 120.342 120.400 0.091 0.000 2.569 40 K HA 0.630 4.950 4.320 0.000 0.000 0.259 40 K C -2.191 174.431 176.600 0.037 0.000 0.932 40 K CA -0.524 55.812 56.287 0.081 0.000 0.833 40 K CB 2.898 35.422 32.500 0.040 0.000 1.340 40 K HN -0.004 nan 8.250 nan 0.000 0.429 41 V N 3.067 123.030 119.914 0.082 0.000 2.525 41 V HA 0.333 4.453 4.120 0.000 0.000 0.299 41 V C -1.269 174.854 176.094 0.050 0.000 1.034 41 V CA -0.726 61.605 62.300 0.051 0.000 0.863 41 V CB 1.688 33.578 31.823 0.111 0.000 0.999 41 V HN 0.753 nan 8.190 nan 0.000 0.423 42 D N 2.731 123.134 120.400 0.005 0.000 2.505 42 D HA 0.298 4.939 4.640 0.000 0.000 0.250 42 D C 0.939 177.234 176.300 -0.007 0.000 1.164 42 D CA -0.004 53.999 54.000 0.004 0.000 0.870 42 D CB 2.298 43.094 40.800 -0.007 0.000 1.160 42 D HN 0.507 nan 8.370 nan 0.000 0.549 43 S N 1.492 117.194 115.700 0.005 0.000 2.478 43 S HA -0.101 4.369 4.470 0.000 0.000 0.222 43 S C 1.723 176.320 174.600 -0.005 0.000 1.008 43 S CA 0.784 58.983 58.200 -0.003 0.000 0.928 43 S CB -0.158 63.045 63.200 0.004 0.000 0.781 43 S HN 0.342 nan 8.310 nan 0.000 0.518 44 S N 1.978 117.678 115.700 -0.001 0.000 2.447 44 S HA -0.089 4.381 4.470 0.000 0.000 0.233 44 S C 1.832 176.428 174.600 -0.007 0.000 1.006 44 S CA 1.296 59.495 58.200 -0.002 0.000 0.957 44 S CB -0.987 62.214 63.200 0.001 0.000 0.773 44 S HN 0.826 nan 8.310 nan 0.000 0.507 45 T N -2.742 111.805 114.554 -0.012 0.000 2.964 45 T HA 0.273 4.623 4.350 0.000 0.000 0.249 45 T C 0.269 174.953 174.700 -0.027 0.000 1.000 45 T CA 0.179 62.269 62.100 -0.017 0.000 0.992 45 T CB -0.221 68.637 68.868 -0.017 0.000 1.087 45 T HN 0.254 nan 8.240 nan 0.000 0.489 46 N N 2.387 121.064 118.700 -0.037 0.000 2.924 46 N HA -0.109 4.631 4.740 0.000 0.000 0.246 46 N C -0.574 174.876 175.510 -0.099 0.000 1.120 46 N CA 1.109 54.125 53.050 -0.055 0.000 0.691 46 N CB -1.474 36.991 38.487 -0.037 0.000 1.036 46 N HN 0.998 nan 8.380 nan 0.000 0.557 47 E N -1.320 118.810 120.200 -0.117 0.000 2.248 47 E HA 0.676 5.026 4.350 0.000 0.000 0.267 47 E C -1.042 175.416 176.600 -0.236 0.000 0.877 47 E CA -0.799 55.488 56.400 -0.188 0.000 0.759 47 E CB 2.236 31.872 29.700 -0.107 0.000 1.182 47 E HN -0.063 nan 8.360 nan 0.000 0.418 48 V N 2.489 122.131 119.914 -0.454 0.000 2.680 48 V HA 0.320 4.440 4.120 0.000 0.000 0.309 48 V C -1.027 174.901 176.094 -0.277 0.000 1.052 48 V CA -0.828 61.242 62.300 -0.384 0.000 0.908 48 V CB 2.046 33.588 31.823 -0.469 0.000 1.001 48 V HN 0.769 nan 8.190 nan 0.000 0.431 49 D N 3.621 123.976 120.400 -0.075 0.000 2.185 49 D HA 0.724 5.364 4.640 0.000 0.000 0.247 49 D C -0.708 175.657 176.300 0.108 0.000 1.027 49 D CA -0.087 53.945 54.000 0.054 0.000 0.861 49 D CB 1.868 42.690 40.800 0.037 0.000 1.202 49 D HN 0.284 nan 8.370 nan 0.000 0.453 50 L N 0.953 122.299 121.223 0.206 0.000 2.381 50 L HA 0.628 4.968 4.340 0.000 0.000 0.268 50 L C -0.787 176.171 176.870 0.146 0.000 0.997 50 L CA -1.208 53.764 54.840 0.220 0.000 0.818 50 L CB 2.170 44.448 42.059 0.366 0.000 1.310 50 L HN -0.006 nan 8.230 nan 0.000 0.416 51 V N 2.465 122.443 119.914 0.105 0.000 2.495 51 V HA 0.617 4.737 4.120 0.000 0.000 0.298 51 V C -0.999 175.142 176.094 0.077 0.000 1.031 51 V CA -0.540 61.745 62.300 -0.026 0.000 0.871 51 V CB 1.437 33.239 31.823 -0.034 0.000 0.988 51 V HN 0.737 nan 8.190 nan 0.000 0.432 52 Y N 2.854 123.190 120.300 0.060 0.000 2.677 52 Y HA 0.745 5.295 4.550 0.000 0.000 0.334 52 Y C -2.017 173.960 175.900 0.130 0.000 1.196 52 Y CA -1.697 56.421 58.100 0.029 0.000 1.059 52 Y CB 1.083 39.603 38.460 0.101 0.000 1.315 52 Y HN 0.412 nan 8.280 nan 0.000 0.455 53 Y N 1.042 121.510 120.300 0.279 0.000 2.323 53 Y HA 0.493 5.043 4.550 0.000 0.000 0.331 53 Y C -0.055 175.947 175.900 0.170 0.000 1.092 53 Y CA -1.763 56.418 58.100 0.136 0.000 1.150 53 Y CB 1.614 40.095 38.460 0.035 0.000 1.200 53 Y HN 0.696 nan 8.280 nan 0.000 0.472 54 E N 3.114 123.427 120.200 0.188 0.000 2.145 54 E HA 0.229 4.579 4.350 0.000 0.000 0.262 54 E C -1.178 175.254 176.600 -0.279 0.000 0.883 54 E CA -0.736 55.596 56.400 -0.114 0.000 0.748 54 E CB 1.040 30.707 29.700 -0.055 0.000 1.140 54 E HN 0.775 nan 8.360 nan 0.000 0.417 55 Q N 4.168 123.782 119.800 -0.310 0.000 2.241 55 Q HA 0.250 4.590 4.340 0.000 0.000 0.254 55 Q C -1.118 174.738 176.000 -0.241 0.000 0.917 55 Q CA -0.365 55.281 55.803 -0.263 0.000 0.919 55 Q CB 1.251 29.888 28.738 -0.167 0.000 1.237 55 Q HN 0.525 nan 8.270 nan 0.000 0.434 56 Q N 3.148 122.870 119.800 -0.130 0.000 2.274 56 Q HA 0.475 4.815 4.340 0.000 0.000 0.268 56 Q C -1.399 174.749 176.000 0.246 0.000 1.015 56 Q CA -0.555 55.305 55.803 0.096 0.000 0.775 56 Q CB 2.525 31.395 28.738 0.220 0.000 1.256 56 Q HN 0.577 nan 8.270 nan 0.000 0.442 57 R N 1.766 122.406 120.500 0.234 0.000 2.670 57 R HA 0.724 5.064 4.340 0.000 0.000 0.289 57 R C -1.345 175.160 176.300 0.342 0.000 0.965 57 R CA -0.663 55.502 56.100 0.109 0.000 0.899 57 R CB 1.678 31.973 30.300 -0.008 0.000 1.173 57 R HN 0.671 nan 8.270 nan 0.000 0.456 58 W N 0.376 121.712 121.300 0.059 0.000 3.066 58 W HA 0.560 5.220 4.660 -0.000 0.000 0.330 58 W C -1.794 174.735 176.519 0.016 0.000 1.253 58 W CA -1.096 56.285 57.345 0.060 0.000 1.187 58 W CB 1.063 30.611 29.460 0.147 0.000 1.434 58 W HN 0.251 nan 8.180 nan 0.000 0.572 59 K N 1.869 122.345 120.400 0.127 0.000 2.324 59 K HA 0.725 5.045 4.320 0.000 0.000 0.253 59 K C -1.623 175.005 176.600 0.047 0.000 0.932 59 K CA -0.754 55.523 56.287 -0.016 0.000 0.799 59 K CB 1.562 34.040 32.500 -0.036 0.000 1.154 59 K HN 0.710 nan 8.250 nan 0.000 0.425 60 L N 3.733 124.945 121.223 -0.018 0.000 2.410 60 L HA 0.321 4.661 4.340 0.000 0.000 0.270 60 L C 0.719 177.554 176.870 -0.058 0.000 0.983 60 L CA -0.987 53.798 54.840 -0.091 0.000 0.822 60 L CB 1.796 43.744 42.059 -0.184 0.000 1.285 60 L HN 0.679 nan 8.230 nan 0.000 0.409 61 N N 0.759 119.426 118.700 -0.055 0.000 2.149 61 N HA -0.156 4.584 4.740 0.000 0.000 0.188 61 N C 1.701 177.226 175.510 0.024 0.000 1.019 61 N CA 1.661 54.706 53.050 -0.010 0.000 0.857 61 N CB -0.004 38.483 38.487 -0.000 0.000 0.997 61 N HN 0.729 nan 8.380 nan 0.000 0.426 62 S N -0.182 115.527 115.700 0.016 0.000 2.653 62 S HA 0.034 4.504 4.470 0.000 0.000 0.233 62 S C 1.225 175.891 174.600 0.109 0.000 0.970 62 S CA 0.365 58.605 58.200 0.067 0.000 0.947 62 S CB -0.333 62.916 63.200 0.082 0.000 0.771 62 S HN 0.270 nan 8.310 nan 0.000 0.538 63 L N 0.171 121.462 121.223 0.114 0.000 3.229 63 L HA 0.448 4.788 4.340 0.000 0.000 0.286 63 L C 0.044 177.083 176.870 0.282 0.000 1.239 63 L CA -0.149 54.813 54.840 0.203 0.000 1.035 63 L CB 0.174 42.342 42.059 0.182 0.000 1.408 63 L HN 0.286 nan 8.230 nan 0.000 0.593 64 M N 0.660 120.372 119.600 0.187 0.000 2.216 64 M HA 0.304 4.784 4.480 0.000 0.000 0.356 64 M C -0.824 175.659 176.300 0.305 0.000 1.205 64 M CA -0.140 55.239 55.300 0.132 0.000 1.122 64 M CB 0.996 33.622 32.600 0.044 0.000 1.571 64 M HN 0.154 nan 8.290 nan 0.000 0.464 65 W N 1.361 122.719 121.300 0.097 0.000 3.062 65 W HA 0.585 5.245 4.660 0.000 0.000 0.336 65 W C -1.730 174.869 176.519 0.133 0.000 1.224 65 W CA -1.033 56.374 57.345 0.104 0.000 1.159 65 W CB 0.576 30.043 29.460 0.012 0.000 1.454 65 W HN 0.446 nan 8.180 nan 0.000 0.569 66 D N 2.248 122.837 120.400 0.315 0.000 2.347 66 D HA 0.366 5.006 4.640 0.000 0.000 0.235 66 D C -1.512 174.945 176.300 0.261 0.000 1.149 66 D CA -2.453 51.625 54.000 0.130 0.000 0.850 66 D CB 1.973 42.848 40.800 0.125 0.000 1.061 66 D HN 0.026 nan 8.370 nan 0.000 0.487 67 P HA -0.165 nan 4.420 nan 0.000 0.216 67 P C 0.887 178.285 177.300 0.163 0.000 1.157 67 P CA 0.948 64.125 63.100 0.127 0.000 0.880 67 P CB 0.195 31.799 31.700 -0.160 0.000 0.791 68 N N -0.370 118.360 118.700 0.050 0.000 2.334 68 N HA -0.175 4.565 4.740 0.000 0.000 0.187 68 N C 1.312 176.816 175.510 -0.009 0.000 1.016 68 N CA 1.117 54.177 53.050 0.017 0.000 0.879 68 N CB -0.492 37.987 38.487 -0.012 0.000 0.965 68 N HN 0.440 nan 8.380 nan 0.000 0.438 69 E N -1.151 119.041 120.200 -0.013 0.000 2.474 69 E HA 0.021 4.371 4.350 0.000 0.000 0.194 69 E C -0.237 176.046 176.600 -0.528 0.000 1.041 69 E CA 0.162 56.407 56.400 -0.257 0.000 0.874 69 E CB 0.250 29.754 29.700 -0.327 0.000 0.914 69 E HN 0.400 nan 8.360 nan 0.000 0.498 70 Y N -0.008 120.322 120.300 0.050 0.000 2.516 70 Y HA 0.307 4.857 4.550 -0.000 0.000 0.341 70 Y C 0.853 176.764 175.900 0.020 0.000 0.912 70 Y CA -0.524 57.581 58.100 0.008 0.000 1.167 70 Y CB 1.116 39.558 38.460 -0.031 0.000 1.195 70 Y HN 0.001 nan 8.280 nan 0.000 0.610 71 G N 1.568 110.413 108.800 0.074 0.000 2.356 71 G HA2 -0.422 3.538 3.960 0.000 0.000 0.296 71 G HA3 -0.422 3.538 3.960 0.000 0.000 0.296 71 G C 0.388 175.339 174.900 0.085 0.000 1.022 71 G CA 0.828 45.962 45.100 0.058 0.000 0.961 71 G HN 0.890 nan 8.290 nan 0.000 0.510 72 N N -2.494 116.268 118.700 0.103 0.000 2.741 72 N HA -0.200 4.540 4.740 0.000 0.000 0.251 72 N C 0.519 176.114 175.510 0.142 0.000 1.112 72 N CA 0.869 53.975 53.050 0.092 0.000 0.750 72 N CB -1.213 37.303 38.487 0.048 0.000 1.119 72 N HN 0.699 nan 8.380 nan 0.000 0.561 73 I N 1.413 122.123 120.570 0.234 0.000 2.587 73 I HA -0.049 4.121 4.170 0.000 0.000 0.284 73 I C 2.026 178.421 176.117 0.462 0.000 1.134 73 I CA 0.480 61.963 61.300 0.305 0.000 1.410 73 I CB 0.608 38.764 38.000 0.261 0.000 1.392 73 I HN 0.317 nan 8.210 nan 0.000 0.545 74 T N 1.991 116.752 114.554 0.345 0.000 2.814 74 T HA 0.027 4.377 4.350 0.000 0.000 0.254 74 T C 0.367 175.356 174.700 0.482 0.000 1.037 74 T CA 0.286 62.589 62.100 0.338 0.000 1.143 74 T CB 0.059 69.056 68.868 0.216 0.000 0.866 74 T HN 0.706 nan 8.240 nan 0.000 0.431 75 D N 0.261 120.938 120.400 0.461 0.000 2.596 75 D HA 0.504 5.144 4.640 0.000 0.000 0.262 75 D C -1.217 175.337 176.300 0.423 0.000 1.210 75 D CA -0.933 53.331 54.000 0.441 0.000 0.873 75 D CB 2.072 42.961 40.800 0.148 0.000 1.408 75 D HN 0.452 nan 8.370 nan 0.000 0.441 76 F N -1.846 118.210 119.950 0.176 0.000 2.654 76 F HA 0.716 5.243 4.527 0.000 0.000 0.308 76 F C -1.290 174.540 175.800 0.050 0.000 1.108 76 F CA -1.171 56.867 58.000 0.064 0.000 0.957 76 F CB 1.154 40.137 39.000 -0.027 0.000 1.309 76 F HN 0.094 nan 8.300 nan 0.000 0.446 77 R N 0.723 121.320 120.500 0.162 0.000 2.500 77 R HA 0.793 5.133 4.340 0.000 0.000 0.277 77 R C -0.641 175.796 176.300 0.228 0.000 1.026 77 R CA -0.577 55.566 56.100 0.070 0.000 1.058 77 R CB 1.608 31.946 30.300 0.063 0.000 1.078 77 R HN 0.915 nan 8.270 nan 0.000 0.509 78 T N -0.667 113.960 114.554 0.121 0.000 2.885 78 T HA 0.232 4.582 4.350 0.000 0.000 0.322 78 T C -1.023 173.701 174.700 0.041 0.000 1.387 78 T CA -0.647 61.560 62.100 0.178 0.000 1.041 78 T CB 1.194 70.284 68.868 0.370 0.000 1.287 78 T HN 0.477 nan 8.240 nan 0.000 0.491 79 S N 2.001 117.712 115.700 0.018 0.000 2.546 79 S HA 0.368 4.838 4.470 0.000 0.000 0.290 79 S C 1.663 176.196 174.600 -0.112 0.000 1.290 79 S CA 0.250 58.425 58.200 -0.042 0.000 1.069 79 S CB 0.111 63.286 63.200 -0.041 0.000 0.846 79 S HN 1.009 nan 8.310 nan 0.000 0.495 80 A N 4.561 127.280 122.820 -0.169 0.000 2.225 80 A HA 0.155 4.475 4.320 0.000 0.000 0.215 80 A C 2.099 179.547 177.584 -0.226 0.000 1.164 80 A CA 1.384 53.239 52.037 -0.304 0.000 0.710 80 A CB -0.803 17.848 19.000 -0.582 0.000 0.780 80 A HN 1.176 nan 8.150 nan 0.000 0.473 81 A N -0.637 122.087 122.820 -0.160 0.000 2.206 81 A HA 0.023 4.343 4.320 0.000 0.000 0.211 81 A C 1.405 178.889 177.584 -0.167 0.000 1.158 81 A CA 1.146 53.103 52.037 -0.133 0.000 0.761 81 A CB -0.196 18.748 19.000 -0.093 0.000 0.801 81 A HN 0.380 nan 8.150 nan 0.000 0.473 82 D N -0.074 120.182 120.400 -0.241 0.000 2.323 82 D HA 0.109 4.749 4.640 0.000 0.000 0.209 82 D C 0.842 176.845 176.300 -0.496 0.000 0.973 82 D CA 0.738 54.456 54.000 -0.469 0.000 0.874 82 D CB 0.106 40.515 40.800 -0.651 0.000 0.930 82 D HN 0.716 nan 8.370 nan 0.000 0.521 83 I N -4.248 116.196 120.570 -0.209 0.000 3.002 83 I HA 0.488 4.658 4.170 0.000 0.000 0.310 83 I C -0.628 175.576 176.117 0.145 0.000 1.087 83 I CA -1.489 59.822 61.300 0.019 0.000 1.017 83 I CB 1.709 39.793 38.000 0.139 0.000 1.226 83 I HN -0.240 nan 8.210 nan 0.000 0.443 84 W N 3.919 125.294 121.300 0.125 0.000 2.216 84 W HA 0.540 5.200 4.660 0.000 0.000 0.326 84 W C -0.245 176.320 176.519 0.077 0.000 1.319 84 W CA 0.488 57.908 57.345 0.124 0.000 1.213 84 W CB 0.945 30.572 29.460 0.279 0.000 1.171 84 W HN 0.791 nan 8.180 nan 0.000 0.557 85 T N 4.199 118.287 114.554 -0.777 0.000 2.906 85 T HA 0.632 4.982 4.350 0.000 0.000 0.295 85 T C -2.638 171.005 174.700 -1.761 0.000 1.061 85 T CA -2.284 59.212 62.100 -1.007 0.000 1.000 85 T CB 1.747 70.380 68.868 -0.391 0.000 1.103 85 T HN 0.233 nan 8.240 nan 0.000 0.486 86 P HA 0.218 nan 4.420 nan 0.000 0.273 86 P C -0.049 176.974 177.300 -0.461 0.000 1.250 86 P CA -0.222 62.251 63.100 -1.044 0.000 0.793 86 P CB 0.357 31.731 31.700 -0.543 0.000 1.011 87 D N 0.215 120.537 120.400 -0.130 0.000 2.587 87 D HA 0.047 4.687 4.640 0.000 0.000 0.233 87 D C -0.115 176.263 176.300 0.129 0.000 1.213 87 D CA -0.072 53.942 54.000 0.024 0.000 0.827 87 D CB -0.489 40.405 40.800 0.157 0.000 1.006 87 D HN 0.047 nan 8.370 nan 0.000 0.490 88 I N 2.530 123.153 120.570 0.088 0.000 2.483 88 I HA 0.083 4.253 4.170 0.000 0.000 0.291 88 I C 0.761 176.981 176.117 0.172 0.000 1.112 88 I CA 0.214 61.600 61.300 0.144 0.000 1.350 88 I CB -0.620 37.444 38.000 0.106 0.000 1.419 88 I HN 0.003 nan 8.210 nan 0.000 0.523 89 T N 2.811 117.482 114.554 0.195 0.000 2.927 89 T HA 0.767 5.117 4.350 0.000 0.000 0.286 89 T C 0.041 174.725 174.700 -0.028 0.000 1.040 89 T CA -0.987 61.200 62.100 0.146 0.000 1.010 89 T CB 2.043 70.967 68.868 0.094 0.000 1.177 89 T HN 0.583 nan 8.240 nan 0.000 0.546 90 A N 0.626 123.321 122.820 -0.209 0.000 2.310 90 A HA 0.472 4.792 4.320 0.000 0.000 0.300 90 A C 0.332 177.826 177.584 -0.151 0.000 1.269 90 A CA -0.640 50.986 52.037 -0.684 0.000 0.909 90 A CB -0.558 17.945 19.000 -0.828 0.000 1.144 90 A HN 0.831 nan 8.150 nan 0.000 0.540 91 Y N 1.945 122.186 120.300 -0.098 0.000 2.556 91 Y HA -0.103 4.447 4.550 0.000 0.000 0.290 91 Y C 1.859 177.793 175.900 0.056 0.000 1.149 91 Y CA 1.213 59.359 58.100 0.077 0.000 1.329 91 Y CB -0.319 38.144 38.460 0.005 0.000 0.975 91 Y HN 0.724 nan 8.280 nan 0.000 0.561 92 S N -1.762 114.010 115.700 0.120 0.000 2.901 92 S HA 0.265 4.735 4.470 0.000 0.000 0.248 92 S C 0.112 174.796 174.600 0.140 0.000 1.021 92 S CA -0.439 57.838 58.200 0.127 0.000 1.090 92 S CB -0.581 62.694 63.200 0.125 0.000 1.039 92 S HN 0.169 nan 8.310 nan 0.000 0.514 93 S N 1.276 117.043 115.700 0.110 0.000 2.593 93 S HA 0.391 4.861 4.470 0.000 0.000 0.269 93 S C 1.063 175.726 174.600 0.106 0.000 1.334 93 S CA 0.312 58.591 58.200 0.132 0.000 1.015 93 S CB 0.906 64.156 63.200 0.084 0.000 0.912 93 S HN 0.649 nan 8.310 nan 0.000 0.541 94 T N -1.439 113.172 114.554 0.094 0.000 2.985 94 T HA 0.363 4.713 4.350 0.000 0.000 0.254 94 T C 0.469 175.191 174.700 0.037 0.000 1.021 94 T CA -0.480 61.652 62.100 0.054 0.000 0.957 94 T CB -0.148 68.740 68.868 0.033 0.000 1.047 94 T HN 0.696 nan 8.240 nan 0.000 0.511 95 R N 0.829 121.354 120.500 0.042 0.000 2.799 95 R HA 0.556 4.896 4.340 0.000 0.000 0.270 95 R C -3.235 173.077 176.300 0.021 0.000 1.010 95 R CA -2.222 53.893 56.100 0.025 0.000 0.916 95 R CB 0.663 30.977 30.300 0.022 0.000 1.228 95 R HN 0.017 nan 8.270 nan 0.000 0.469 96 P HA -0.004 nan 4.420 nan 0.000 0.268 96 P C -0.333 176.973 177.300 0.009 0.000 1.205 96 P CA -0.326 62.771 63.100 -0.006 0.000 0.771 96 P CB 0.580 32.270 31.700 -0.017 0.000 0.858 97 V N 3.586 123.509 119.914 0.015 0.000 2.843 97 V HA 0.006 4.126 4.120 0.000 0.000 0.305 97 V C -0.028 176.069 176.094 0.005 0.000 1.065 97 V CA 0.337 62.653 62.300 0.027 0.000 1.116 97 V CB 0.289 32.144 31.823 0.053 0.000 0.968 97 V HN 0.465 nan 8.190 nan 0.000 0.487 98 Q N 4.397 124.193 119.800 -0.007 0.000 2.274 98 Q HA 0.570 4.910 4.340 0.000 0.000 0.260 98 Q C -1.148 174.837 176.000 -0.025 0.000 0.974 98 Q CA -0.851 54.943 55.803 -0.015 0.000 0.876 98 Q CB 2.312 31.040 28.738 -0.017 0.000 1.297 98 Q HN 0.610 nan 8.270 nan 0.000 0.446 99 V N 3.696 123.602 119.914 -0.014 0.000 2.407 99 V HA 0.167 4.287 4.120 0.000 0.000 0.278 99 V C 0.563 176.648 176.094 -0.015 0.000 1.037 99 V CA -0.233 62.060 62.300 -0.011 0.000 0.900 99 V CB 0.881 32.710 31.823 0.010 0.000 0.983 99 V HN 0.720 nan 8.190 nan 0.000 0.459 100 L N 4.094 125.304 121.223 -0.021 0.000 2.769 100 L HA 0.344 4.684 4.340 0.000 0.000 0.240 100 L C 0.618 177.482 176.870 -0.011 0.000 1.163 100 L CA 0.145 54.976 54.840 -0.015 0.000 0.962 100 L CB 0.065 42.116 42.059 -0.014 0.000 1.258 100 L HN 0.810 nan 8.230 nan 0.000 0.513 101 S N -1.775 113.917 115.700 -0.014 0.000 2.625 101 S HA 0.703 5.173 4.470 0.000 0.000 0.271 101 S C -2.956 171.640 174.600 -0.006 0.000 1.161 101 S CA -1.144 57.041 58.200 -0.024 0.000 0.820 101 S CB 1.600 64.761 63.200 -0.065 0.000 1.137 101 S HN -0.207 nan 8.310 nan 0.000 0.470 102 P HA 0.300 nan 4.420 nan 0.000 0.271 102 P C -1.123 176.208 177.300 0.052 0.000 1.244 102 P CA -0.202 62.907 63.100 0.015 0.000 0.793 102 P CB 0.093 31.797 31.700 0.007 0.000 0.984 103 Q N 0.608 120.454 119.800 0.077 0.000 2.700 103 Q HA 0.454 4.794 4.340 0.000 0.000 0.249 103 Q C -0.675 175.369 176.000 0.075 0.000 1.033 103 Q CA -0.079 55.826 55.803 0.170 0.000 0.804 103 Q CB 0.262 29.099 28.738 0.165 0.000 1.164 103 Q HN 0.388 nan 8.270 nan 0.000 0.500 104 I N 0.643 121.279 120.570 0.109 0.000 2.474 104 I HA 0.784 4.954 4.170 0.000 0.000 0.294 104 I C -0.289 175.868 176.117 0.067 0.000 1.005 104 I CA -1.063 60.258 61.300 0.033 0.000 1.113 104 I CB 1.909 39.927 38.000 0.030 0.000 1.289 104 I HN 0.335 nan 8.210 nan 0.000 0.436 105 A N 5.121 127.920 122.820 -0.035 0.000 2.354 105 A HA 0.824 5.144 4.320 0.000 0.000 0.321 105 A C -0.887 176.644 177.584 -0.089 0.000 1.125 105 A CA -0.608 51.410 52.037 -0.033 0.000 0.799 105 A CB 1.750 20.635 19.000 -0.191 0.000 1.293 105 A HN 0.433 nan 8.150 nan 0.000 0.452 106 V N 1.812 121.660 119.914 -0.110 0.000 2.370 106 V HA 0.414 4.534 4.120 0.000 0.000 0.279 106 V C -0.422 175.507 176.094 -0.276 0.000 1.029 106 V CA -0.283 61.912 62.300 -0.175 0.000 0.870 106 V CB 1.261 33.018 31.823 -0.109 0.000 0.984 106 V HN 0.615 nan 8.190 nan 0.000 0.451 107 V N 4.616 124.275 119.914 -0.425 0.000 2.459 107 V HA 0.642 4.762 4.120 0.000 0.000 0.295 107 V C 0.327 176.318 176.094 -0.171 0.000 1.029 107 V CA -0.399 61.661 62.300 -0.399 0.000 0.874 107 V CB 1.931 33.367 31.823 -0.645 0.000 0.985 107 V HN 0.975 nan 8.190 nan 0.000 0.438 108 T N -0.308 114.177 114.554 -0.115 0.000 2.932 108 T HA 0.410 4.760 4.350 0.000 0.000 0.289 108 T C 0.961 175.299 174.700 -0.604 0.000 1.039 108 T CA -0.156 61.832 62.100 -0.187 0.000 1.024 108 T CB 1.323 70.025 68.868 -0.278 0.000 1.090 108 T HN 0.915 nan 8.240 nan 0.000 0.496 109 H N 0.390 118.754 119.070 -1.176 0.000 2.557 109 H HA 0.017 4.573 4.556 0.000 0.000 0.287 109 H C 1.053 175.894 175.328 -0.812 0.000 1.043 109 H CA 1.473 56.361 56.048 -1.932 0.000 1.226 109 H CB -0.300 28.317 29.762 -1.908 0.000 1.361 109 H HN 0.684 nan 8.280 nan 0.000 0.592 110 D N -0.656 119.263 120.400 -0.801 0.000 2.328 110 D HA 0.103 4.743 4.640 0.000 0.000 0.221 110 D C 1.641 177.792 176.300 -0.249 0.000 1.072 110 D CA 0.329 54.071 54.000 -0.429 0.000 0.850 110 D CB -0.391 40.160 40.800 -0.415 0.000 0.922 110 D HN 0.578 nan 8.370 nan 0.000 0.516 111 G N 0.008 108.678 108.800 -0.218 0.000 2.176 111 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 111 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 111 G C 0.352 175.157 174.900 -0.158 0.000 0.979 111 G CA 0.228 45.272 45.100 -0.094 0.000 0.641 111 G HN 0.413 nan 8.290 nan 0.000 0.530 112 S N -0.444 115.121 115.700 -0.225 0.000 2.560 112 S HA 0.495 4.965 4.470 0.000 0.000 0.284 112 S C 0.375 174.768 174.600 -0.346 0.000 1.327 112 S CA 0.374 58.415 58.200 -0.265 0.000 1.055 112 S CB 1.828 64.882 63.200 -0.245 0.000 0.868 112 S HN 0.909 nan 8.310 nan 0.000 0.506 113 V N 4.490 124.074 119.914 -0.551 0.000 2.925 113 V HA 0.686 4.806 4.120 0.000 0.000 0.311 113 V C -0.389 175.253 176.094 -0.753 0.000 1.104 113 V CA -0.721 61.141 62.300 -0.728 0.000 0.954 113 V CB 1.982 33.124 31.823 -1.135 0.000 1.022 113 V HN 0.919 nan 8.190 nan 0.000 0.427 114 M N 6.030 125.350 119.600 -0.465 0.000 2.373 114 M HA 0.702 5.182 4.480 0.000 0.000 0.290 114 M C -2.433 173.887 176.300 0.034 0.000 1.143 114 M CA -0.382 54.785 55.300 -0.222 0.000 0.949 114 M CB 2.211 34.715 32.600 -0.161 0.000 1.756 114 M HN 0.838 nan 8.290 nan 0.000 0.494 115 F N 4.407 124.283 119.950 -0.122 0.000 2.711 115 F HA 0.830 5.357 4.527 0.000 0.000 0.313 115 F C -1.641 174.141 175.800 -0.030 0.000 1.141 115 F CA -0.964 56.997 58.000 -0.065 0.000 0.941 115 F CB 1.622 40.600 39.000 -0.036 0.000 1.349 115 F HN 0.441 nan 8.300 nan 0.000 0.464 116 I N 0.877 121.198 120.570 -0.416 0.000 2.860 116 I HA 0.221 4.391 4.170 0.000 0.000 0.297 116 I C -3.027 172.918 176.117 -0.287 0.000 1.625 116 I CA -1.135 59.950 61.300 -0.359 0.000 0.773 116 I CB 0.250 38.143 38.000 -0.179 0.000 1.973 116 I HN 0.308 nan 8.210 nan 0.000 0.588 117 P HA 0.338 nan 4.420 nan 0.000 0.274 117 P C -0.053 177.203 177.300 -0.073 0.000 1.246 117 P CA 0.024 63.034 63.100 -0.150 0.000 0.795 117 P CB 1.494 33.159 31.700 -0.058 0.000 1.006 118 A N 2.076 124.871 122.820 -0.041 0.000 2.310 118 A HA 0.477 4.797 4.320 0.000 0.000 0.299 118 A C -0.097 177.461 177.584 -0.044 0.000 1.147 118 A CA -0.278 51.807 52.037 0.081 0.000 0.818 118 A CB 0.300 19.377 19.000 0.128 0.000 1.096 118 A HN 0.522 nan 8.150 nan 0.000 0.495 119 Q N 0.891 120.576 119.800 -0.192 0.000 2.379 119 Q HA 0.406 4.746 4.340 0.000 0.000 0.278 119 Q C -1.098 174.650 176.000 -0.421 0.000 1.068 119 Q CA -0.639 54.981 55.803 -0.304 0.000 0.816 119 Q CB 2.879 31.366 28.738 -0.419 0.000 1.387 119 Q HN 0.820 nan 8.270 nan 0.000 0.413 120 R N 1.731 122.101 120.500 -0.216 0.000 2.445 120 R HA 0.635 4.975 4.340 0.000 0.000 0.308 120 R C -1.445 174.827 176.300 -0.047 0.000 0.961 120 R CA -0.646 55.371 56.100 -0.138 0.000 0.862 120 R CB 0.949 31.215 30.300 -0.057 0.000 1.144 120 R HN 0.541 nan 8.270 nan 0.000 0.447 121 L N 2.644 123.903 121.223 0.060 0.000 2.376 121 L HA 0.439 4.779 4.340 0.000 0.000 0.275 121 L C -1.349 175.675 176.870 0.258 0.000 0.987 121 L CA -0.001 54.962 54.840 0.204 0.000 0.828 121 L CB 2.390 44.685 42.059 0.394 0.000 1.249 121 L HN 0.542 nan 8.230 nan 0.000 0.409 122 S N 5.326 121.143 115.700 0.194 0.000 2.442 122 S HA 0.779 5.249 4.470 0.000 0.000 0.297 122 S C -0.749 173.990 174.600 0.231 0.000 1.131 122 S CA -0.355 57.934 58.200 0.148 0.000 1.092 122 S CB 0.490 63.727 63.200 0.062 0.000 0.998 122 S HN 0.513 nan 8.310 nan 0.000 0.478 123 F N -0.067 119.900 119.950 0.029 0.000 2.692 123 F HA 0.677 5.204 4.527 -0.000 0.000 0.320 123 F C -0.989 174.824 175.800 0.020 0.000 1.123 123 F CA -1.714 56.297 58.000 0.019 0.000 0.961 123 F CB 0.867 39.873 39.000 0.010 0.000 1.383 123 F HN 0.270 nan 8.300 nan 0.000 0.483 124 M N 2.759 122.432 119.600 0.122 0.000 2.194 124 M HA 0.401 4.881 4.480 0.000 0.000 0.347 124 M C -0.874 175.402 176.300 -0.040 0.000 1.439 124 M CA -0.071 55.237 55.300 0.013 0.000 1.131 124 M CB 0.501 33.157 32.600 0.094 0.000 1.733 124 M HN 0.732 nan 8.290 nan 0.000 0.467 125 c N 3.974 122.476 118.600 -0.163 0.000 3.008 125 c HA 0.237 4.807 4.570 0.000 0.000 0.405 125 c C -1.196 172.842 174.090 -0.086 0.000 1.046 125 c CA -1.014 55.241 56.329 -0.124 0.000 1.249 125 c CB 0.855 43.176 42.510 -0.315 0.000 1.656 125 c HN 0.899 nan 8.230 nan 0.000 0.517 126 D N 7.216 127.596 120.400 -0.033 0.000 2.336 126 D HA 0.349 4.989 4.640 0.000 0.000 0.249 126 D C -1.075 175.204 176.300 -0.035 0.000 1.213 126 D CA -1.751 52.231 54.000 -0.031 0.000 0.870 126 D CB 1.537 42.326 40.800 -0.019 0.000 1.076 126 D HN 0.539 nan 8.370 nan 0.000 0.483 127 P HA 0.026 nan 4.420 nan 0.000 0.249 127 P C -0.031 177.221 177.300 -0.080 0.000 1.229 127 P CA -0.200 62.863 63.100 -0.062 0.000 0.788 127 P CB -0.128 31.561 31.700 -0.018 0.000 1.072 128 T N 1.405 115.928 114.554 -0.051 0.000 2.591 128 T HA 0.173 4.523 4.350 0.000 0.000 0.245 128 T C 1.460 176.121 174.700 -0.066 0.000 1.031 128 T CA 1.907 63.980 62.100 -0.045 0.000 1.187 128 T CB -0.773 68.075 68.868 -0.032 0.000 1.014 128 T HN 0.465 nan 8.240 nan 0.000 0.488 129 G N 2.269 111.033 108.800 -0.059 0.000 2.159 129 G HA2 -0.267 3.693 3.960 0.000 0.000 0.227 129 G HA3 -0.267 3.693 3.960 0.000 0.000 0.227 129 G C 1.007 175.849 174.900 -0.097 0.000 0.986 129 G CA 0.146 45.205 45.100 -0.068 0.000 0.651 129 G HN 0.735 nan 8.290 nan 0.000 0.523 130 V N 1.582 121.427 119.914 -0.114 0.000 2.490 130 V HA 0.056 4.176 4.120 0.000 0.000 0.250 130 V C 1.260 177.342 176.094 -0.020 0.000 1.061 130 V CA 2.414 64.628 62.300 -0.142 0.000 1.064 130 V CB -0.242 31.506 31.823 -0.125 0.000 0.670 130 V HN 0.629 nan 8.190 nan 0.000 0.461 131 D N 1.318 121.721 120.400 0.005 0.000 2.494 131 D HA 0.431 5.071 4.640 0.000 0.000 0.217 131 D C -0.211 176.089 176.300 -0.001 0.000 1.153 131 D CA 0.555 54.568 54.000 0.022 0.000 0.954 131 D CB 0.315 41.132 40.800 0.028 0.000 1.034 131 D HN 0.535 nan 8.370 nan 0.000 0.518 132 S N 0.189 115.887 115.700 -0.005 0.000 2.683 132 S HA 0.163 4.633 4.470 0.000 0.000 0.278 132 S C 0.460 175.053 174.600 -0.012 0.000 1.059 132 S CA -0.901 57.292 58.200 -0.012 0.000 0.847 132 S CB 1.089 64.275 63.200 -0.024 0.000 1.078 132 S HN 0.102 nan 8.310 nan 0.000 0.456 133 E N 0.876 121.070 120.200 -0.009 0.000 2.118 133 E HA -0.126 4.224 4.350 0.000 0.000 0.195 133 E C 1.326 177.917 176.600 -0.014 0.000 0.992 133 E CA 2.407 58.803 56.400 -0.006 0.000 0.804 133 E CB -0.146 29.551 29.700 -0.005 0.000 0.741 133 E HN 0.691 nan 8.360 nan 0.000 0.458 134 E N -0.590 119.595 120.200 -0.025 0.000 2.072 134 E HA 0.181 4.531 4.350 0.000 0.000 0.190 134 E C 1.220 177.786 176.600 -0.057 0.000 0.982 134 E CA 0.753 57.132 56.400 -0.034 0.000 0.803 134 E CB -0.358 29.322 29.700 -0.035 0.000 0.755 134 E HN 0.346 nan 8.360 nan 0.000 0.453 135 G N -0.358 108.395 108.800 -0.078 0.000 2.527 135 G HA2 -0.187 3.773 3.960 0.000 0.000 0.227 135 G HA3 -0.187 3.773 3.960 0.000 0.000 0.227 135 G C -0.738 174.039 174.900 -0.205 0.000 1.291 135 G CA -0.368 44.643 45.100 -0.148 0.000 0.904 135 G HN 0.619 nan 8.290 nan 0.000 0.577 136 V N -0.334 119.375 119.914 -0.341 0.000 3.012 136 V HA 0.770 4.890 4.120 0.000 0.000 0.307 136 V C -0.434 175.487 176.094 -0.288 0.000 1.166 136 V CA 0.425 62.526 62.300 -0.332 0.000 0.974 136 V CB 2.263 33.830 31.823 -0.426 0.000 1.040 136 V HN 1.598 nan 8.190 nan 0.000 0.428 137 T N 4.938 119.427 114.554 -0.109 0.000 2.772 137 T HA 0.542 4.892 4.350 0.000 0.000 0.288 137 T C -0.539 174.210 174.700 0.082 0.000 0.994 137 T CA -0.268 61.836 62.100 0.006 0.000 0.951 137 T CB 0.739 69.611 68.868 0.007 0.000 0.933 137 T HN 0.766 nan 8.240 nan 0.000 0.447 138 c N 2.875 121.600 118.600 0.208 0.000 2.493 138 c HA 0.980 5.550 4.570 0.000 0.000 0.326 138 c C 0.460 174.691 174.090 0.234 0.000 1.200 138 c CA -0.484 56.006 56.329 0.269 0.000 1.739 138 c CB 0.763 43.508 42.510 0.391 0.000 2.300 138 c HN 1.074 nan 8.230 nan 0.000 0.500 139 A N 1.428 124.382 122.820 0.224 0.000 2.498 139 A HA 0.889 5.210 4.320 0.000 0.000 0.298 139 A C -1.400 176.180 177.584 -0.006 0.000 1.075 139 A CA -0.488 51.592 52.037 0.071 0.000 0.714 139 A CB 1.637 20.666 19.000 0.049 0.000 1.299 139 A HN 1.281 nan 8.150 nan 0.000 0.407 140 V N 1.898 121.705 119.914 -0.178 0.000 2.711 140 V HA 0.475 4.595 4.120 0.000 0.000 0.304 140 V C -1.022 174.972 176.094 -0.167 0.000 1.097 140 V CA -0.683 61.452 62.300 -0.277 0.000 0.906 140 V CB 1.798 33.197 31.823 -0.707 0.000 1.015 140 V HN 0.934 nan 8.190 nan 0.000 0.427 141 K N 5.728 126.045 120.400 -0.139 0.000 2.174 141 K HA 0.615 4.935 4.320 0.000 0.000 0.275 141 K C -1.289 175.099 176.600 -0.353 0.000 1.015 141 K CA -0.031 56.221 56.287 -0.058 0.000 0.933 141 K CB 1.272 33.808 32.500 0.060 0.000 1.025 141 K HN 0.569 nan 8.250 nan 0.000 0.463 142 F N 0.035 119.836 119.950 -0.249 0.000 2.532 142 F HA 0.624 5.151 4.527 -0.000 0.000 0.321 142 F C 0.686 176.234 175.800 -0.419 0.000 1.089 142 F CA -0.576 57.230 58.000 -0.325 0.000 0.926 142 F CB 2.562 41.534 39.000 -0.047 0.000 1.168 142 F HN 0.618 nan 8.300 nan 0.000 0.459 143 G N 0.290 108.841 108.800 -0.415 0.000 2.576 143 G HA2 0.386 4.346 3.960 0.000 0.000 0.290 143 G HA3 0.386 4.346 3.960 0.000 0.000 0.290 143 G C -1.625 173.360 174.900 0.140 0.000 1.442 143 G CA -0.886 44.152 45.100 -0.103 0.000 0.792 143 G HN 0.634 nan 8.290 nan 0.000 0.491 144 S N -0.602 115.276 115.700 0.296 0.000 2.568 144 S HA 0.091 4.561 4.470 0.000 0.000 0.282 144 S C 0.949 175.837 174.600 0.479 0.000 1.338 144 S CA -0.052 58.375 58.200 0.378 0.000 1.045 144 S CB 0.334 63.785 63.200 0.419 0.000 0.873 144 S HN 0.597 nan 8.310 nan 0.000 0.516 145 W N 3.935 125.379 121.300 0.240 0.000 2.576 145 W HA 0.046 4.707 4.660 0.000 0.000 0.270 145 W C 1.188 177.752 176.519 0.075 0.000 1.255 145 W CA 1.260 58.721 57.345 0.194 0.000 1.314 145 W CB 0.155 29.684 29.460 0.114 0.000 1.101 145 W HN 0.719 nan 8.180 nan 0.000 0.595 146 V N -3.693 116.277 119.914 0.093 0.000 3.497 146 V HA 0.265 4.385 4.120 0.000 0.000 0.272 146 V C -0.353 175.660 176.094 -0.134 0.000 1.474 146 V CA -0.160 62.066 62.300 -0.123 0.000 1.025 146 V CB -0.687 30.997 31.823 -0.232 0.000 0.820 146 V HN -0.099 nan 8.190 nan 0.000 0.437 147 Y N 2.898 123.303 120.300 0.174 0.000 2.323 147 Y HA 0.731 5.281 4.550 -0.000 0.000 0.331 147 Y C 1.054 177.045 175.900 0.151 0.000 1.092 147 Y CA 0.050 58.243 58.100 0.155 0.000 1.150 147 Y CB 1.516 40.071 38.460 0.159 0.000 1.200 147 Y HN 0.325 nan 8.280 nan 0.000 0.472 148 S N 0.430 116.276 115.700 0.243 0.000 2.713 148 S HA 0.425 4.895 4.470 0.000 0.000 0.277 148 S C 1.491 176.045 174.600 -0.077 0.000 1.168 148 S CA -0.305 57.867 58.200 -0.047 0.000 0.994 148 S CB 1.110 64.045 63.200 -0.441 0.000 1.054 148 S HN 0.914 nan 8.310 nan 0.000 0.555 149 G N -0.012 108.606 108.800 -0.303 0.000 2.499 149 G HA2 -0.145 3.815 3.960 0.000 0.000 0.221 149 G HA3 -0.145 3.815 3.960 0.000 0.000 0.221 149 G C 0.744 175.593 174.900 -0.085 0.000 1.109 149 G CA 0.561 45.526 45.100 -0.224 0.000 0.749 149 G HN 0.607 nan 8.290 nan 0.000 0.568 150 F N 0.435 120.324 119.950 -0.102 0.000 2.604 150 F HA 0.206 4.733 4.527 0.000 0.000 0.298 150 F C 2.408 178.196 175.800 -0.019 0.000 1.131 150 F CA 0.539 58.508 58.000 -0.052 0.000 1.457 150 F CB 0.144 39.113 39.000 -0.052 0.000 1.095 150 F HN 0.274 nan 8.300 nan 0.000 0.574 151 E N -0.999 119.307 120.200 0.176 0.000 2.354 151 E HA 0.278 4.628 4.350 0.000 0.000 0.203 151 E C 0.178 176.761 176.600 -0.029 0.000 0.841 151 E CA 0.257 56.701 56.400 0.074 0.000 1.046 151 E CB 0.874 30.678 29.700 0.172 0.000 1.040 151 E HN 0.054 nan 8.360 nan 0.000 0.504 152 I N 2.251 122.841 120.570 0.033 0.000 2.420 152 I HA 0.157 4.327 4.170 0.000 0.000 0.282 152 I C -1.123 175.033 176.117 0.065 0.000 1.019 152 I CA -0.773 60.550 61.300 0.039 0.000 1.130 152 I CB 1.474 39.523 38.000 0.082 0.000 1.262 152 I HN -0.033 nan 8.210 nan 0.000 0.454 153 D N 7.420 127.854 120.400 0.057 0.000 2.374 153 D HA 0.252 4.892 4.640 0.000 0.000 0.240 153 D C -0.933 175.406 176.300 0.064 0.000 1.229 153 D CA -0.193 53.839 54.000 0.053 0.000 0.895 153 D CB 0.812 41.644 40.800 0.052 0.000 1.046 153 D HN 0.191 nan 8.370 nan 0.000 0.498 154 L N 4.314 125.575 121.223 0.063 0.000 2.309 154 L HA 0.560 4.900 4.340 0.000 0.000 0.282 154 L C -0.460 176.441 176.870 0.051 0.000 1.036 154 L CA -0.147 54.734 54.840 0.068 0.000 0.806 154 L CB 0.798 42.906 42.059 0.083 0.000 1.220 154 L HN 0.565 nan 8.230 nan 0.000 0.429 155 K N 1.419 121.845 120.400 0.043 0.000 2.533 155 K HA 0.748 5.068 4.320 0.000 0.000 0.284 155 K C -1.231 175.377 176.600 0.014 0.000 1.025 155 K CA -0.697 55.608 56.287 0.030 0.000 0.900 155 K CB 1.316 33.833 32.500 0.029 0.000 1.519 155 K HN 0.540 nan 8.250 nan 0.000 0.432 156 T N -2.455 112.104 114.554 0.009 0.000 2.949 156 T HA 0.329 4.679 4.350 0.000 0.000 0.287 156 T C -0.183 174.516 174.700 -0.003 0.000 1.034 156 T CA -0.572 61.525 62.100 -0.005 0.000 1.018 156 T CB 1.384 70.254 68.868 0.003 0.000 1.135 156 T HN 0.509 nan 8.240 nan 0.000 0.532 157 D N 0.045 120.439 120.400 -0.010 0.000 2.367 157 D HA 0.213 4.853 4.640 0.000 0.000 0.207 157 D C 0.593 176.890 176.300 -0.005 0.000 1.034 157 D CA 0.740 54.736 54.000 -0.008 0.000 0.861 157 D CB 0.692 41.484 40.800 -0.014 0.000 0.943 157 D HN 0.791 nan 8.370 nan 0.000 0.515 158 T N -1.435 113.117 114.554 -0.003 0.000 2.886 158 T HA 0.179 4.529 4.350 0.000 0.000 0.330 158 T C -1.006 173.695 174.700 0.001 0.000 1.488 158 T CA -0.682 61.417 62.100 -0.002 0.000 1.054 158 T CB 1.426 70.292 68.868 -0.003 0.000 1.348 158 T HN -0.385 nan 8.240 nan 0.000 0.489 159 D N 1.512 121.911 120.400 -0.001 0.000 2.340 159 D HA 0.152 4.792 4.640 0.000 0.000 0.220 159 D C 0.259 176.552 176.300 -0.011 0.000 1.039 159 D CA 0.426 54.424 54.000 -0.003 0.000 0.866 159 D CB 0.355 41.152 40.800 -0.003 0.000 0.913 159 D HN 0.369 nan 8.370 nan 0.000 0.523 160 Q N 0.674 120.469 119.800 -0.010 0.000 2.290 160 Q HA 0.302 4.642 4.340 0.000 0.000 0.259 160 Q C -0.153 175.839 176.000 -0.013 0.000 0.941 160 Q CA -0.603 55.190 55.803 -0.016 0.000 0.912 160 Q CB 2.565 31.296 28.738 -0.012 0.000 1.244 160 Q HN -0.073 nan 8.270 nan 0.000 0.441 161 V N 2.421 122.316 119.914 -0.032 0.000 2.614 161 V HA -0.019 4.101 4.120 0.000 0.000 0.291 161 V C 0.539 176.624 176.094 -0.015 0.000 1.049 161 V CA -0.326 61.959 62.300 -0.025 0.000 1.038 161 V CB 0.998 32.770 31.823 -0.085 0.000 0.980 161 V HN 0.639 nan 8.190 nan 0.000 0.481 162 D N 4.027 124.431 120.400 0.007 0.000 2.363 162 D HA 0.086 4.726 4.640 0.000 0.000 0.263 162 D C 0.572 176.877 176.300 0.009 0.000 1.258 162 D CA 0.264 54.270 54.000 0.010 0.000 0.907 162 D CB 0.843 41.655 40.800 0.021 0.000 1.107 162 D HN 0.473 nan 8.370 nan 0.000 0.495 163 L N 3.009 124.235 121.223 0.006 0.000 2.653 163 L HA -0.003 4.337 4.340 0.000 0.000 0.231 163 L C 2.082 178.993 176.870 0.067 0.000 1.153 163 L CA -0.049 54.805 54.840 0.022 0.000 0.933 163 L CB -0.059 41.983 42.059 -0.028 0.000 1.175 163 L HN 0.331 nan 8.230 nan 0.000 0.473 164 S N -1.279 114.449 115.700 0.047 0.000 2.595 164 S HA -0.090 4.380 4.470 0.000 0.000 0.235 164 S C 1.425 176.060 174.600 0.058 0.000 0.974 164 S CA 0.722 58.952 58.200 0.050 0.000 0.942 164 S CB -0.138 63.084 63.200 0.037 0.000 0.766 164 S HN 0.450 nan 8.310 nan 0.000 0.536 165 S N -0.733 115.006 115.700 0.064 0.000 2.952 165 S HA 0.285 4.755 4.470 0.000 0.000 0.251 165 S C -0.270 174.388 174.600 0.097 0.000 1.021 165 S CA -0.813 57.419 58.200 0.053 0.000 1.067 165 S CB -0.610 62.587 63.200 -0.005 0.000 1.002 165 S HN 0.430 nan 8.310 nan 0.000 0.574 166 Y N 3.160 123.469 120.300 0.015 0.000 2.610 166 Y HA 0.287 4.837 4.550 0.000 0.000 0.332 166 Y C 0.187 176.146 175.900 0.099 0.000 1.201 166 Y CA -0.813 57.316 58.100 0.048 0.000 1.465 166 Y CB 0.078 38.560 38.460 0.037 0.000 1.283 166 Y HN 0.454 nan 8.280 nan 0.000 0.563 167 Y N 6.280 126.246 120.300 -0.557 0.000 2.802 167 Y HA 0.121 4.671 4.550 0.000 0.000 0.333 167 Y C 1.138 176.838 175.900 -0.332 0.000 1.244 167 Y CA -0.124 57.731 58.100 -0.408 0.000 1.558 167 Y CB 0.397 38.614 38.460 -0.405 0.000 1.233 167 Y HN 0.803 nan 8.280 nan 0.000 0.547 168 A N 3.701 126.213 122.820 -0.514 0.000 1.978 168 A HA -0.143 4.177 4.320 0.000 0.000 0.220 168 A C 1.614 178.833 177.584 -0.608 0.000 1.170 168 A CA 1.929 53.703 52.037 -0.439 0.000 0.636 168 A CB -0.415 18.424 19.000 -0.269 0.000 0.810 168 A HN 0.619 nan 8.150 nan 0.000 0.448 169 S N -0.236 114.719 115.700 -1.241 0.000 2.525 169 S HA 0.287 4.757 4.470 0.000 0.000 0.242 169 S C 0.203 174.478 174.600 -0.542 0.000 1.164 169 S CA -0.151 57.590 58.200 -0.766 0.000 1.154 169 S CB 0.113 62.996 63.200 -0.528 0.000 0.875 169 S HN 0.485 nan 8.310 nan 0.000 0.482 170 S N 1.606 117.054 115.700 -0.419 0.000 2.562 170 S HA 0.186 4.656 4.470 0.000 0.000 0.281 170 S C 1.261 175.818 174.600 -0.072 0.000 1.333 170 S CA -0.338 57.824 58.200 -0.063 0.000 1.052 170 S CB 0.648 63.733 63.200 -0.191 0.000 0.884 170 S HN 0.515 nan 8.310 nan 0.000 0.506 171 K N 2.328 122.635 120.400 -0.155 0.000 2.519 171 K HA -0.041 4.279 4.320 0.000 0.000 0.196 171 K C -0.756 175.425 176.600 -0.699 0.000 1.041 171 K CA 0.958 56.958 56.287 -0.479 0.000 0.954 171 K CB -0.005 32.069 32.500 -0.710 0.000 0.774 171 K HN 0.669 nan 8.250 nan 0.000 0.480 172 Y N -0.320 120.102 120.300 0.203 0.000 2.570 172 Y HA 0.308 4.858 4.550 0.000 0.000 0.345 172 Y C -0.576 175.515 175.900 0.317 0.000 1.014 172 Y CA -1.409 56.860 58.100 0.281 0.000 1.063 172 Y CB 1.481 40.160 38.460 0.365 0.000 1.272 172 Y HN -0.112 nan 8.280 nan 0.000 0.477 173 E N 2.159 122.609 120.200 0.417 0.000 2.171 173 E HA 0.480 4.830 4.350 0.000 0.000 0.271 173 E C -1.457 175.256 176.600 0.187 0.000 0.916 173 E CA -0.651 55.902 56.400 0.256 0.000 0.774 173 E CB 0.942 30.741 29.700 0.164 0.000 1.128 173 E HN 0.491 nan 8.360 nan 0.000 0.403 174 I N 6.621 127.200 120.570 0.014 0.000 2.315 174 I HA 0.080 4.250 4.170 0.000 0.000 0.291 174 I C 1.056 177.165 176.117 -0.013 0.000 1.006 174 I CA -0.117 61.147 61.300 -0.060 0.000 1.265 174 I CB 1.056 38.862 38.000 -0.323 0.000 1.387 174 I HN 0.816 nan 8.210 nan 0.000 0.475 175 L N 4.412 125.651 121.223 0.027 0.000 2.202 175 L HA 0.044 4.384 4.340 0.000 0.000 0.205 175 L C 0.655 177.522 176.870 -0.005 0.000 1.083 175 L CA 0.681 55.529 54.840 0.013 0.000 0.790 175 L CB -0.195 41.874 42.059 0.017 0.000 0.942 175 L HN 0.772 nan 8.230 nan 0.000 0.452 176 S N -1.177 114.519 115.700 -0.008 0.000 2.552 176 S HA 0.755 5.225 4.470 0.000 0.000 0.272 176 S C -0.956 173.619 174.600 -0.041 0.000 1.150 176 S CA -0.517 57.669 58.200 -0.024 0.000 0.849 176 S CB 2.355 65.546 63.200 -0.014 0.000 1.113 176 S HN 0.078 nan 8.310 nan 0.000 0.458 177 A N 1.840 124.622 122.820 -0.063 0.000 2.569 177 A HA 0.764 5.084 4.320 0.000 0.000 0.282 177 A C -0.166 177.367 177.584 -0.085 0.000 1.165 177 A CA -0.469 51.512 52.037 -0.094 0.000 0.747 177 A CB 0.518 19.441 19.000 -0.129 0.000 1.215 177 A HN 1.434 nan 8.150 nan 0.000 0.431 178 T N -0.068 114.435 114.554 -0.085 0.000 2.885 178 T HA 0.678 5.029 4.350 0.000 0.000 0.285 178 T C -0.474 174.166 174.700 -0.101 0.000 1.019 178 T CA -0.665 61.394 62.100 -0.069 0.000 1.010 178 T CB 1.519 70.362 68.868 -0.042 0.000 1.022 178 T HN 0.748 nan 8.240 nan 0.000 0.466 179 Q N 0.741 120.502 119.800 -0.065 0.000 2.932 179 Q HA 0.419 4.759 4.340 0.000 0.000 0.248 179 Q C -0.902 175.095 176.000 -0.005 0.000 0.982 179 Q CA -0.757 55.014 55.803 -0.054 0.000 0.730 179 Q CB 1.026 29.777 28.738 0.021 0.000 1.249 179 Q HN 0.636 nan 8.270 nan 0.000 0.476 180 T N 1.388 115.938 114.554 -0.006 0.000 2.771 180 T HA 0.301 4.651 4.350 0.000 0.000 0.281 180 T C -0.374 174.341 174.700 0.024 0.000 0.982 180 T CA -0.714 61.391 62.100 0.009 0.000 0.978 180 T CB 0.949 69.819 68.868 0.003 0.000 0.930 180 T HN 0.659 nan 8.240 nan 0.000 0.447 181 R N 4.228 124.745 120.500 0.028 0.000 2.442 181 R HA 0.284 4.624 4.340 0.000 0.000 0.291 181 R C -0.814 175.505 176.300 0.032 0.000 1.069 181 R CA -0.171 55.950 56.100 0.035 0.000 1.022 181 R CB 0.423 30.742 30.300 0.032 0.000 0.976 181 R HN 0.597 nan 8.270 nan 0.000 0.443 182 Q N 2.418 122.241 119.800 0.039 0.000 2.342 182 Q HA 0.399 4.739 4.340 0.000 0.000 0.267 182 Q C -1.240 174.771 176.000 0.019 0.000 1.038 182 Q CA -0.760 55.062 55.803 0.031 0.000 0.832 182 Q CB 2.911 31.671 28.738 0.037 0.000 1.323 182 Q HN 0.433 nan 8.270 nan 0.000 0.448 183 V N 3.176 123.093 119.914 0.005 0.000 2.334 183 V HA 0.288 4.408 4.120 0.000 0.000 0.281 183 V C -0.627 175.419 176.094 -0.079 0.000 1.016 183 V CA -0.815 61.462 62.300 -0.040 0.000 0.832 183 V CB 1.334 33.157 31.823 0.001 0.000 0.999 183 V HN 0.639 nan 8.190 nan 0.000 0.439 184 Q N 3.292 122.966 119.800 -0.210 0.000 2.278 184 Q HA 0.430 4.770 4.340 0.000 0.000 0.257 184 Q C -0.882 174.732 176.000 -0.643 0.000 0.928 184 Q CA -0.291 55.285 55.803 -0.378 0.000 0.932 184 Q CB 1.629 30.060 28.738 -0.512 0.000 1.221 184 Q HN 0.717 nan 8.270 nan 0.000 0.434 185 H N 2.011 120.844 119.070 -0.396 0.000 2.595 185 H HA 0.317 4.873 4.556 0.000 0.000 0.313 185 H C -0.958 174.235 175.328 -0.224 0.000 1.023 185 H CA -0.250 55.629 56.048 -0.280 0.000 1.218 185 H CB 0.444 30.124 29.762 -0.136 0.000 1.403 185 H HN 0.393 nan 8.280 nan 0.000 0.477 186 Y N 0.667 121.033 120.300 0.110 0.000 2.334 186 Y HA 0.141 4.691 4.550 0.000 0.000 0.328 186 Y C 1.577 177.521 175.900 0.072 0.000 1.130 186 Y CA -0.805 57.340 58.100 0.075 0.000 1.163 186 Y CB 1.517 40.006 38.460 0.048 0.000 1.207 186 Y HN 0.623 nan 8.280 nan 0.000 0.471 187 S N 0.303 116.137 115.700 0.224 0.000 2.382 187 S HA -0.220 4.250 4.470 0.000 0.000 0.228 187 S C 2.033 176.700 174.600 0.112 0.000 1.027 187 S CA 1.482 59.761 58.200 0.131 0.000 0.991 187 S CB -0.638 62.616 63.200 0.091 0.000 0.823 187 S HN 0.951 nan 8.310 nan 0.000 0.469 188 C N 0.988 120.355 119.300 0.110 0.000 2.429 188 C HA 0.129 4.589 4.460 0.000 0.000 0.277 188 C C 1.274 176.323 174.990 0.098 0.000 1.262 188 C CA -1.194 57.867 59.018 0.072 0.000 1.733 188 C CB -1.620 26.133 27.740 0.022 0.000 2.010 188 C HN 0.507 nan 8.230 nan 0.000 0.483 189 C N 1.599 120.994 119.300 0.158 0.000 2.507 189 C HA 0.519 4.979 4.460 0.000 0.000 0.319 189 C C -0.658 174.430 174.990 0.163 0.000 1.208 189 C CA -0.790 58.332 59.018 0.173 0.000 1.619 189 C CB 1.377 29.266 27.740 0.249 0.000 2.230 189 C HN 0.406 nan 8.230 nan 0.000 0.492 190 P HA -0.078 nan 4.420 nan 0.000 0.216 190 P C 0.292 177.628 177.300 0.060 0.000 1.153 190 P CA 1.429 64.610 63.100 0.135 0.000 0.844 190 P CB 0.020 31.820 31.700 0.167 0.000 0.787 191 E N 2.362 122.543 120.200 -0.031 0.000 2.338 191 E HA 0.197 4.547 4.350 0.000 0.000 0.272 191 E C -2.459 173.722 176.600 -0.698 0.000 1.029 191 E CA -2.445 53.645 56.400 -0.517 0.000 0.872 191 E CB 0.020 29.458 29.700 -0.437 0.000 1.015 191 E HN 0.202 nan 8.360 nan 0.000 0.417 192 P HA 0.263 nan 4.420 nan 0.000 0.284 192 P C -1.274 175.456 177.300 -0.951 0.000 1.258 192 P CA -0.471 62.050 63.100 -0.966 0.000 0.824 192 P CB 0.389 31.451 31.700 -1.064 0.000 1.038 193 Y N 0.398 120.458 120.300 -0.401 0.000 2.446 193 Y HA 0.551 5.101 4.550 0.000 0.000 0.345 193 Y C 0.458 176.280 175.900 -0.131 0.000 0.984 193 Y CA -0.706 57.286 58.100 -0.181 0.000 1.058 193 Y CB 1.829 40.260 38.460 -0.048 0.000 1.220 193 Y HN 0.106 nan 8.280 nan 0.000 0.455 194 I N 3.074 123.704 120.570 0.099 0.000 2.465 194 I HA 0.407 4.577 4.170 0.000 0.000 0.291 194 I C -1.192 175.016 176.117 0.151 0.000 1.014 194 I CA -0.682 60.665 61.300 0.079 0.000 1.093 194 I CB 1.837 39.859 38.000 0.037 0.000 1.267 194 I HN 0.664 nan 8.210 nan 0.000 0.431 195 D N 4.569 125.047 120.400 0.130 0.000 2.566 195 D HA 0.660 5.300 4.640 0.000 0.000 0.254 195 D C -1.258 175.102 176.300 0.100 0.000 1.090 195 D CA -0.699 53.377 54.000 0.127 0.000 1.034 195 D CB 2.045 42.946 40.800 0.168 0.000 1.434 195 D HN 0.138 nan 8.370 nan 0.000 0.509 196 V N 1.017 121.002 119.914 0.118 0.000 2.443 196 V HA 0.397 4.517 4.120 0.000 0.000 0.293 196 V C -0.680 175.492 176.094 0.129 0.000 1.021 196 V CA -0.896 61.472 62.300 0.113 0.000 0.848 196 V CB 0.997 32.890 31.823 0.118 0.000 0.998 196 V HN 0.607 nan 8.190 nan 0.000 0.424 197 N N 3.883 122.624 118.700 0.069 0.000 2.408 197 N HA 0.319 5.059 4.740 0.000 0.000 0.257 197 N C -0.808 174.686 175.510 -0.026 0.000 1.064 197 N CA -0.343 52.733 53.050 0.042 0.000 0.952 197 N CB 1.223 39.729 38.487 0.032 0.000 1.093 197 N HN 0.572 nan 8.380 nan 0.000 0.490 198 L N 5.569 126.752 121.223 -0.066 0.000 2.268 198 L HA 0.436 4.776 4.340 0.000 0.000 0.289 198 L C -1.192 175.581 176.870 -0.161 0.000 1.064 198 L CA -0.429 54.271 54.840 -0.234 0.000 0.824 198 L CB 0.591 42.391 42.059 -0.432 0.000 1.202 198 L HN 0.262 nan 8.230 nan 0.000 0.433 199 V N 6.003 125.845 119.914 -0.120 0.000 2.384 199 V HA 0.553 4.673 4.120 0.000 0.000 0.287 199 V C -0.444 175.625 176.094 -0.042 0.000 1.020 199 V CA -0.642 61.630 62.300 -0.047 0.000 0.850 199 V CB 1.807 33.618 31.823 -0.020 0.000 0.987 199 V HN 0.432 nan 8.190 nan 0.000 0.436 200 V N 4.919 124.850 119.914 0.028 0.000 2.447 200 V HA 0.441 4.561 4.120 0.000 0.000 0.292 200 V C -0.210 176.026 176.094 0.235 0.000 1.021 200 V CA -0.894 61.446 62.300 0.068 0.000 0.850 200 V CB 1.742 33.563 31.823 -0.003 0.000 1.005 200 V HN 0.864 nan 8.190 nan 0.000 0.426 201 K N 5.615 126.112 120.400 0.161 0.000 2.213 201 K HA 0.774 5.094 4.320 0.000 0.000 0.270 201 K C -1.154 175.572 176.600 0.211 0.000 1.002 201 K CA -0.376 55.990 56.287 0.130 0.000 0.868 201 K CB 1.057 33.575 32.500 0.030 0.000 1.093 201 K HN 0.604 nan 8.250 nan 0.000 0.454 202 F N 1.119 121.050 119.950 -0.033 0.000 2.713 202 F HA 0.602 5.129 4.527 0.000 0.000 0.311 202 F C -1.544 174.274 175.800 0.030 0.000 1.141 202 F CA -1.171 56.821 58.000 -0.013 0.000 0.939 202 F CB 1.012 39.983 39.000 -0.050 0.000 1.325 202 F HN 0.585 nan 8.300 nan 0.000 0.453 203 R N 0.103 120.714 120.500 0.186 0.000 2.716 203 R HA 0.518 4.858 4.340 0.000 0.000 0.271 203 R C -1.795 174.733 176.300 0.380 0.000 1.028 203 R CA -1.090 55.098 56.100 0.146 0.000 0.883 203 R CB 1.750 32.071 30.300 0.035 0.000 1.250 203 R HN 0.757 nan 8.270 nan 0.000 0.465 204 E N 1.535 121.924 120.200 0.316 0.000 2.392 204 E HA 0.153 4.503 4.350 0.000 0.000 0.264 204 E C -0.199 176.457 176.600 0.094 0.000 1.024 204 E CA -0.405 56.102 56.400 0.178 0.000 0.903 204 E CB 0.804 30.560 29.700 0.093 0.000 0.963 204 E HN 0.179 nan 8.360 nan 0.000 0.432 205 R N 0.000 120.526 120.500 0.044 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.119 56.100 0.032 0.000 0.921 205 R CB 0.000 30.317 30.300 0.029 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535