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 2w8g_1_D 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 55.785 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 A N 2.103 124.906 122.820 -0.028 0.000 1.894 2 A HA -0.316 4.023 4.320 0.032 0.000 0.220 2 A C 1.923 179.488 177.584 -0.032 0.000 1.237 2 A CA 2.575 54.596 52.037 -0.028 0.000 0.660 2 A CB -1.456 17.531 19.000 -0.021 0.000 0.835 2 A HN 0.603 nan 8.150 nan 0.000 0.461 3 N N -0.956 117.731 118.700 -0.023 0.000 2.188 3 N HA -0.087 4.672 4.740 0.032 0.000 0.184 3 N C 1.603 177.082 175.510 -0.052 0.000 1.018 3 N CA 1.114 54.165 53.050 0.001 0.000 0.858 3 N CB -0.161 38.340 38.487 0.024 0.000 0.989 3 N HN 0.422 nan 8.380 nan 0.000 0.426 4 L N 0.683 121.837 121.223 -0.115 0.000 2.156 4 L HA 0.077 4.436 4.340 0.032 0.000 0.208 4 L C 1.903 178.604 176.870 -0.282 0.000 1.095 4 L CA 1.271 55.962 54.840 -0.249 0.000 0.770 4 L CB -0.252 41.689 42.059 -0.196 0.000 0.914 4 L HN 0.172 nan 8.230 nan 0.000 0.439 5 M N -1.070 118.433 119.600 -0.162 0.000 2.132 5 M HA -0.189 4.310 4.480 0.032 0.000 0.263 5 M C 2.442 178.660 176.300 -0.136 0.000 1.065 5 M CA 1.600 56.819 55.300 -0.135 0.000 1.122 5 M CB -0.221 32.335 32.600 -0.074 0.000 1.365 5 M HN 0.179 nan 8.290 nan 0.000 0.411 6 R N 0.338 120.783 120.500 -0.092 0.000 2.073 6 R HA -0.191 4.168 4.340 0.032 0.000 0.234 6 R C 2.074 178.315 176.300 -0.098 0.000 1.134 6 R CA 1.525 57.606 56.100 -0.032 0.000 0.952 6 R CB -0.427 29.902 30.300 0.049 0.000 0.850 6 R HN 0.234 nan 8.270 nan 0.000 0.433 7 L N 1.376 122.424 121.223 -0.291 0.000 2.042 7 L HA -0.175 4.184 4.340 0.032 0.000 0.210 7 L C 1.769 178.176 176.870 -0.772 0.000 1.076 7 L CA 1.906 56.255 54.840 -0.818 0.000 0.749 7 L CB -0.315 40.970 42.059 -1.290 0.000 0.893 7 L HN 0.092 nan 8.230 nan 0.000 0.432 8 K N -1.251 118.752 120.400 -0.663 0.000 2.026 8 K HA -0.151 4.188 4.320 0.032 0.000 0.208 8 K C 2.337 178.747 176.600 -0.317 0.000 1.048 8 K CA 1.438 57.387 56.287 -0.564 0.000 0.929 8 K CB -0.395 31.934 32.500 -0.284 0.000 0.713 8 K HN 0.375 nan 8.250 nan 0.000 0.439 9 S N 1.364 116.955 115.700 -0.183 0.000 2.359 9 S HA -0.200 4.289 4.470 0.032 0.000 0.224 9 S C 1.470 176.012 174.600 -0.098 0.000 1.035 9 S CA 1.853 60.006 58.200 -0.078 0.000 1.018 9 S CB -0.332 62.838 63.200 -0.051 0.000 0.876 9 S HN 0.194 nan 8.310 nan 0.000 0.448 10 D N 1.109 121.422 120.400 -0.145 0.000 2.123 10 D HA -0.053 4.605 4.640 0.032 0.000 0.196 10 D C 1.925 178.128 176.300 -0.161 0.000 0.992 10 D CA 1.027 54.965 54.000 -0.103 0.000 0.833 10 D CB -0.402 40.376 40.800 -0.037 0.000 0.954 10 D HN 0.407 nan 8.370 nan 0.000 0.455 11 L N -0.928 120.069 121.223 -0.376 0.000 2.179 11 L HA -0.054 4.305 4.340 0.032 0.000 0.208 11 L C 1.603 178.301 176.870 -0.287 0.000 1.096 11 L CA 0.648 55.214 54.840 -0.456 0.000 0.779 11 L CB -0.030 41.510 42.059 -0.866 0.000 0.922 11 L HN -0.024 nan 8.230 nan 0.000 0.443 12 F N -1.540 118.412 119.950 0.003 0.000 2.711 12 F HA 0.128 4.675 4.527 0.033 0.000 0.296 12 F C 1.857 177.671 175.800 0.024 0.000 1.096 12 F CA -0.094 57.923 58.000 0.028 0.000 1.280 12 F CB -0.454 38.559 39.000 0.022 0.000 1.060 12 F HN -0.003 nan 8.300 nan 0.000 0.608 13 N N -0.145 118.652 118.700 0.161 0.000 2.356 13 N HA 0.064 4.823 4.740 0.032 0.000 0.178 13 N C 1.483 177.036 175.510 0.072 0.000 1.075 13 N CA -0.023 53.089 53.050 0.102 0.000 0.889 13 N CB 0.211 38.739 38.487 0.069 0.000 0.999 13 N HN 0.095 nan 8.380 nan 0.000 0.464 14 R N 0.542 121.078 120.500 0.059 0.000 2.297 14 R HA 0.119 4.478 4.340 0.032 0.000 0.197 14 R C 0.074 176.408 176.300 0.058 0.000 0.943 14 R CA 0.330 56.458 56.100 0.047 0.000 1.038 14 R CB 0.262 30.581 30.300 0.033 0.000 0.957 14 R HN 0.144 nan 8.270 nan 0.000 0.484 15 S N -0.601 115.147 115.700 0.080 0.000 2.587 15 S HA 0.515 5.004 4.470 0.032 0.000 0.269 15 S C -2.960 171.705 174.600 0.109 0.000 1.154 15 S CA -1.460 56.791 58.200 0.085 0.000 0.824 15 S CB 1.976 65.228 63.200 0.087 0.000 1.118 15 S HN -0.212 nan 8.310 nan 0.000 0.462 16 P HA 0.386 nan 4.420 nan 0.000 0.279 16 P C -0.421 176.968 177.300 0.148 0.000 1.282 16 P CA -0.887 62.278 63.100 0.108 0.000 0.788 16 P CB 0.326 32.074 31.700 0.079 0.000 1.139 17 M N 0.372 120.062 119.600 0.151 0.000 2.241 17 M HA 0.174 4.673 4.480 0.032 0.000 0.335 17 M C -0.412 176.011 176.300 0.204 0.000 1.122 17 M CA -0.614 54.809 55.300 0.206 0.000 1.164 17 M CB 0.224 32.937 32.600 0.188 0.000 1.459 17 M HN 0.295 nan 8.290 nan 0.000 0.461 18 Y N 6.453 126.820 120.300 0.113 0.000 2.721 18 Y HA 0.131 4.693 4.550 0.021 0.000 0.329 18 Y C -1.788 174.070 175.900 -0.071 0.000 1.211 18 Y CA -1.339 56.758 58.100 -0.005 0.000 1.512 18 Y CB 0.217 38.652 38.460 -0.042 0.000 1.249 18 Y HN 0.493 nan 8.280 nan 0.000 0.549 19 P HA 0.174 nan 4.420 nan 0.000 0.241 19 P C 0.084 176.988 177.300 -0.660 0.000 1.191 19 P CA 1.238 64.082 63.100 -0.427 0.000 0.771 19 P CB 0.090 31.632 31.700 -0.264 0.000 0.929 20 G N 0.994 108.797 108.800 -1.661 0.000 2.619 20 G HA2 -0.055 3.923 3.960 0.032 0.000 0.686 20 G HA3 -0.055 3.923 3.960 0.032 0.000 0.686 20 G C -3.248 171.106 174.900 -0.909 0.000 1.256 20 G CA -0.783 43.501 45.100 -1.361 0.000 0.826 20 G HN 0.016 nan 8.290 nan 0.000 0.619 21 P HA 0.512 nan 4.420 nan 0.000 0.274 21 P C 0.242 177.535 177.300 -0.013 0.000 1.256 21 P CA 0.433 63.420 63.100 -0.189 0.000 0.795 21 P CB 1.181 32.761 31.700 -0.200 0.000 1.038 22 T N -3.560 111.003 114.554 0.015 0.000 2.865 22 T HA 0.339 4.708 4.350 0.032 0.000 0.294 22 T C 1.018 175.746 174.700 0.046 0.000 1.119 22 T CA -0.866 61.265 62.100 0.052 0.000 1.007 22 T CB 1.801 70.679 68.868 0.016 0.000 1.225 22 T HN 0.296 nan 8.240 nan 0.000 0.515 23 K N 0.154 120.580 120.400 0.042 0.000 2.020 23 K HA -0.191 4.148 4.320 0.032 0.000 0.212 23 K C 1.346 177.922 176.600 -0.041 0.000 1.050 23 K CA 2.202 58.488 56.287 -0.002 0.000 0.929 23 K CB -0.359 32.107 32.500 -0.057 0.000 0.714 23 K HN 0.577 nan 8.250 nan 0.000 0.443 24 D N 0.630 121.008 120.400 -0.037 0.000 2.263 24 D HA -0.094 4.565 4.640 0.032 0.000 0.208 24 D C -0.172 176.118 176.300 -0.017 0.000 0.971 24 D CA 1.052 55.031 54.000 -0.036 0.000 0.867 24 D CB 0.081 40.864 40.800 -0.028 0.000 0.929 24 D HN 0.276 nan 8.370 nan 0.000 0.492 25 D N 0.696 121.095 120.400 -0.003 0.000 2.552 25 D HA 0.153 4.812 4.640 0.032 0.000 0.285 25 D C -2.454 173.854 176.300 0.013 0.000 1.206 25 D CA -1.065 52.940 54.000 0.008 0.000 0.826 25 D CB 2.171 42.983 40.800 0.019 0.000 1.179 25 D HN 0.118 nan 8.370 nan 0.000 0.508 26 P HA 0.289 nan 4.420 nan 0.000 0.274 26 P C -0.463 176.842 177.300 0.008 0.000 1.246 26 P CA -0.718 62.395 63.100 0.021 0.000 0.795 26 P CB 1.678 33.404 31.700 0.043 0.000 1.006 27 L N 0.531 121.752 121.223 -0.003 0.000 2.408 27 L HA 0.494 4.853 4.340 0.032 0.000 0.268 27 L C -0.614 176.277 176.870 0.034 0.000 0.986 27 L CA -0.107 54.734 54.840 0.001 0.000 0.820 27 L CB 2.145 44.170 42.059 -0.055 0.000 1.303 27 L HN 0.242 nan 8.230 nan 0.000 0.411 28 T N 3.836 118.429 114.554 0.066 0.000 2.749 28 T HA 0.600 4.969 4.350 0.032 0.000 0.287 28 T C -0.711 174.069 174.700 0.133 0.000 0.970 28 T CA -0.283 61.864 62.100 0.079 0.000 0.980 28 T CB 1.043 69.948 68.868 0.062 0.000 0.924 28 T HN 0.339 nan 8.240 nan 0.000 0.456 29 V N 4.227 124.214 119.914 0.123 0.000 2.459 29 V HA 0.460 4.599 4.120 0.032 0.000 0.295 29 V C 0.391 176.555 176.094 0.117 0.000 1.029 29 V CA -0.743 61.658 62.300 0.169 0.000 0.874 29 V CB 1.858 33.754 31.823 0.122 0.000 0.985 29 V HN 0.901 nan 8.190 nan 0.000 0.438 30 T N 6.210 120.837 114.554 0.122 0.000 2.824 30 T HA 0.689 5.058 4.350 0.032 0.000 0.280 30 T C -0.709 174.004 174.700 0.021 0.000 0.995 30 T CA -0.330 61.803 62.100 0.055 0.000 1.009 30 T CB 1.330 70.221 68.868 0.038 0.000 0.955 30 T HN 0.238 nan 8.240 nan 0.000 0.452 31 L N 2.367 123.563 121.223 -0.044 0.000 2.362 31 L HA 0.861 5.219 4.340 0.032 0.000 0.271 31 L C 0.242 176.983 176.870 -0.215 0.000 1.002 31 L CA -0.049 54.689 54.840 -0.170 0.000 0.818 31 L CB 1.972 43.923 42.059 -0.180 0.000 1.298 31 L HN 0.884 nan 8.230 nan 0.000 0.420 32 G N 1.689 110.259 108.800 -0.382 0.000 2.718 32 G HA2 0.616 4.595 3.960 0.032 0.000 0.295 32 G HA3 0.616 4.595 3.960 0.032 0.000 0.295 32 G C -1.973 172.608 174.900 -0.532 0.000 1.421 32 G CA -0.353 44.561 45.100 -0.310 0.000 0.902 32 G HN 0.170 nan 8.290 nan 0.000 0.501 33 F N 0.342 120.154 119.950 -0.230 0.000 2.508 33 F HA 0.626 5.173 4.527 0.033 0.000 0.325 33 F C 0.463 176.091 175.800 -0.287 0.000 1.090 33 F CA -0.564 57.263 58.000 -0.288 0.000 0.945 33 F CB 3.077 41.849 39.000 -0.381 0.000 1.156 33 F HN 0.252 nan 8.300 nan 0.000 0.463 34 T N 4.445 118.863 114.554 -0.226 0.000 2.809 34 T HA 0.383 4.752 4.350 0.032 0.000 0.296 34 T C -1.005 173.613 174.700 -0.136 0.000 1.015 34 T CA -0.405 61.484 62.100 -0.351 0.000 0.954 34 T CB 0.849 69.151 68.868 -0.945 0.000 0.950 34 T HN 0.328 nan 8.240 nan 0.000 0.450 35 L N 3.969 125.204 121.223 0.021 0.000 2.265 35 L HA 0.391 4.750 4.340 0.032 0.000 0.288 35 L C 1.078 178.107 176.870 0.264 0.000 1.058 35 L CA 0.338 55.281 54.840 0.171 0.000 0.809 35 L CB 0.878 43.012 42.059 0.125 0.000 1.179 35 L HN 0.627 nan 8.230 nan 0.000 0.429 36 Q N 1.903 121.828 119.800 0.210 0.000 2.304 36 Q HA 0.184 4.543 4.340 0.032 0.000 0.204 36 Q C -0.461 175.439 176.000 -0.166 0.000 0.936 36 Q CA 0.514 56.361 55.803 0.074 0.000 0.878 36 Q CB 0.709 29.478 28.738 0.051 0.000 0.983 36 Q HN 0.681 nan 8.270 nan 0.000 0.516 37 D N -0.867 119.527 120.400 -0.011 0.000 2.836 37 D HA 0.259 4.918 4.640 0.032 0.000 0.215 37 D C -1.554 174.852 176.300 0.176 0.000 1.255 37 D CA -0.369 53.585 54.000 -0.078 0.000 0.822 37 D CB 1.491 42.253 40.800 -0.064 0.000 1.656 37 D HN -0.046 nan 8.370 nan 0.000 0.511 38 I N 4.052 124.787 120.570 0.275 0.000 2.294 38 I HA 0.106 4.295 4.170 0.032 0.000 0.295 38 I C 1.444 177.686 176.117 0.209 0.000 1.098 38 I CA -0.423 60.960 61.300 0.139 0.000 1.277 38 I CB 1.255 39.201 38.000 -0.089 0.000 1.434 38 I HN 0.292 nan 8.210 nan 0.000 0.498 39 V N 5.412 125.411 119.914 0.143 0.000 2.488 39 V HA -0.031 4.107 4.120 0.032 0.000 0.246 39 V C 0.800 177.014 176.094 0.200 0.000 1.046 39 V CA 1.334 63.722 62.300 0.148 0.000 1.053 39 V CB -0.457 31.416 31.823 0.084 0.000 0.679 39 V HN 0.751 nan 8.190 nan 0.000 0.458 40 K N -0.983 119.516 120.400 0.165 0.000 2.598 40 K HA 0.488 4.827 4.320 0.032 0.000 0.271 40 K C -2.257 174.372 176.600 0.048 0.000 0.947 40 K CA -0.421 55.962 56.287 0.161 0.000 0.854 40 K CB 2.607 35.167 32.500 0.100 0.000 1.401 40 K HN -0.129 nan 8.250 nan 0.000 0.415 41 V N 2.206 122.159 119.914 0.065 0.000 2.735 41 V HA 0.412 4.551 4.120 0.032 0.000 0.310 41 V C -1.319 174.792 176.094 0.030 0.000 1.061 41 V CA -0.551 61.743 62.300 -0.010 0.000 0.913 41 V CB 1.938 33.728 31.823 -0.055 0.000 1.005 41 V HN 0.784 nan 8.190 nan 0.000 0.428 42 D N 1.988 122.385 120.400 -0.005 0.000 2.440 42 D HA 0.236 4.895 4.640 0.032 0.000 0.252 42 D C 0.880 177.173 176.300 -0.011 0.000 1.180 42 D CA -0.039 53.962 54.000 0.001 0.000 0.894 42 D CB 1.935 42.731 40.800 -0.007 0.000 1.111 42 D HN 0.535 nan 8.370 nan 0.000 0.544 43 S N 1.269 116.971 115.700 0.003 0.000 2.561 43 S HA -0.113 4.376 4.470 0.032 0.000 0.225 43 S C 1.682 176.277 174.600 -0.009 0.000 0.977 43 S CA 0.824 59.021 58.200 -0.005 0.000 0.926 43 S CB 0.011 63.215 63.200 0.006 0.000 0.769 43 S HN 0.311 nan 8.310 nan 0.000 0.533 44 S N 1.565 117.262 115.700 -0.005 0.000 2.478 44 S HA -0.007 4.481 4.470 0.032 0.000 0.222 44 S C 1.679 176.271 174.600 -0.012 0.000 1.008 44 S CA 0.816 59.013 58.200 -0.006 0.000 0.928 44 S CB -0.548 62.652 63.200 -0.000 0.000 0.781 44 S HN 0.729 nan 8.310 nan 0.000 0.518 45 T N -2.199 112.344 114.554 -0.018 0.000 3.003 45 T HA 0.296 4.665 4.350 0.032 0.000 0.261 45 T C 0.117 174.793 174.700 -0.041 0.000 1.003 45 T CA -0.064 62.021 62.100 -0.025 0.000 0.917 45 T CB -0.445 68.410 68.868 -0.022 0.000 1.084 45 T HN 0.240 nan 8.240 nan 0.000 0.522 46 N N 2.128 120.798 118.700 -0.050 0.000 2.727 46 N HA -0.126 4.633 4.740 0.032 0.000 0.251 46 N C -0.999 174.438 175.510 -0.121 0.000 1.040 46 N CA 0.803 53.807 53.050 -0.077 0.000 0.712 46 N CB -1.332 37.116 38.487 -0.065 0.000 0.912 46 N HN 0.760 nan 8.380 nan 0.000 0.545 47 E N -0.530 119.596 120.200 -0.123 0.000 2.210 47 E HA 0.612 4.981 4.350 0.032 0.000 0.266 47 E C -0.457 176.024 176.600 -0.199 0.000 0.883 47 E CA -0.863 55.435 56.400 -0.169 0.000 0.761 47 E CB 2.110 31.759 29.700 -0.084 0.000 1.156 47 E HN -0.015 nan 8.360 nan 0.000 0.412 48 V N 2.110 121.807 119.914 -0.362 0.000 2.715 48 V HA 0.351 4.490 4.120 0.032 0.000 0.310 48 V C -0.879 175.196 176.094 -0.031 0.000 1.054 48 V CA -0.956 61.197 62.300 -0.245 0.000 0.928 48 V CB 2.130 33.759 31.823 -0.324 0.000 1.007 48 V HN 0.625 nan 8.190 nan 0.000 0.437 49 D N 3.297 123.731 120.400 0.058 0.000 2.425 49 D HA 0.599 5.258 4.640 0.032 0.000 0.240 49 D C -0.637 175.758 176.300 0.158 0.000 1.080 49 D CA -0.061 54.021 54.000 0.137 0.000 0.836 49 D CB 1.575 42.423 40.800 0.079 0.000 1.125 49 D HN 0.307 nan 8.370 nan 0.000 0.525 50 L N 1.409 122.774 121.223 0.237 0.000 2.331 50 L HA 0.619 4.978 4.340 0.032 0.000 0.275 50 L C -0.313 176.657 176.870 0.167 0.000 1.022 50 L CA -1.205 53.774 54.840 0.232 0.000 0.812 50 L CB 1.805 44.060 42.059 0.327 0.000 1.257 50 L HN -0.009 nan 8.230 nan 0.000 0.435 51 V N 2.866 122.856 119.914 0.126 0.000 2.417 51 V HA 0.510 4.649 4.120 0.032 0.000 0.291 51 V C -0.796 175.359 176.094 0.103 0.000 1.024 51 V CA -0.498 61.803 62.300 0.001 0.000 0.861 51 V CB 1.156 32.964 31.823 -0.024 0.000 0.985 51 V HN 0.703 nan 8.190 nan 0.000 0.436 52 Y N 3.893 124.243 120.300 0.084 0.000 2.744 52 Y HA 0.855 5.423 4.550 0.031 0.000 0.330 52 Y C -1.275 174.720 175.900 0.159 0.000 1.263 52 Y CA -2.035 56.120 58.100 0.092 0.000 1.065 52 Y CB 1.515 40.028 38.460 0.089 0.000 1.306 52 Y HN 0.616 nan 8.280 nan 0.000 0.459 53 Y N -0.776 119.685 120.300 0.268 0.000 2.492 53 Y HA 0.732 5.300 4.550 0.031 0.000 0.346 53 Y C -1.396 174.568 175.900 0.106 0.000 0.997 53 Y CA -1.749 56.410 58.100 0.099 0.000 1.025 53 Y CB 2.304 40.747 38.460 -0.029 0.000 1.263 53 Y HN 0.837 nan 8.280 nan 0.000 0.454 54 E N 3.496 123.794 120.200 0.163 0.000 2.182 54 E HA 0.191 4.560 4.350 0.032 0.000 0.258 54 E C -1.379 175.096 176.600 -0.209 0.000 0.879 54 E CA -0.800 55.454 56.400 -0.244 0.000 0.754 54 E CB 1.266 30.809 29.700 -0.262 0.000 1.162 54 E HN 0.840 nan 8.360 nan 0.000 0.419 55 Q N 3.976 123.645 119.800 -0.219 0.000 2.295 55 Q HA 0.136 4.495 4.340 0.032 0.000 0.259 55 Q C -0.958 174.974 176.000 -0.114 0.000 0.976 55 Q CA -0.023 55.719 55.803 -0.101 0.000 0.923 55 Q CB 0.864 29.567 28.738 -0.059 0.000 1.185 55 Q HN 0.520 nan 8.270 nan 0.000 0.410 56 Q N 3.495 123.299 119.800 0.006 0.000 2.353 56 Q HA 0.538 4.897 4.340 0.032 0.000 0.268 56 Q C -1.211 174.932 176.000 0.239 0.000 1.045 56 Q CA -0.667 55.240 55.803 0.172 0.000 0.811 56 Q CB 2.645 31.605 28.738 0.371 0.000 1.305 56 Q HN 0.514 nan 8.270 nan 0.000 0.447 57 R N 2.270 122.938 120.500 0.279 0.000 2.604 57 R HA 0.610 4.969 4.340 0.032 0.000 0.281 57 R C -2.016 174.485 176.300 0.334 0.000 1.020 57 R CA -0.413 55.761 56.100 0.123 0.000 0.899 57 R CB 1.403 31.709 30.300 0.011 0.000 1.205 57 R HN 0.755 nan 8.270 nan 0.000 0.450 58 W N 1.964 123.282 121.300 0.030 0.000 2.959 58 W HA 0.546 5.221 4.660 0.025 0.000 0.358 58 W C -2.034 174.475 176.519 -0.017 0.000 1.228 58 W CA -1.018 56.341 57.345 0.024 0.000 1.183 58 W CB 0.891 30.406 29.460 0.092 0.000 1.467 58 W HN 0.478 nan 8.180 nan 0.000 0.578 59 K N 1.638 122.114 120.400 0.126 0.000 2.513 59 K HA 0.683 5.022 4.320 0.032 0.000 0.251 59 K C -2.042 174.555 176.600 -0.005 0.000 0.939 59 K CA -0.633 55.633 56.287 -0.035 0.000 0.793 59 K CB 1.684 34.149 32.500 -0.057 0.000 1.241 59 K HN 0.731 nan 8.250 nan 0.000 0.431 60 L N 4.213 125.395 121.223 -0.068 0.000 2.409 60 L HA 0.332 4.691 4.340 0.032 0.000 0.272 60 L C 0.574 177.388 176.870 -0.095 0.000 0.980 60 L CA -0.789 53.971 54.840 -0.134 0.000 0.826 60 L CB 1.950 43.888 42.059 -0.203 0.000 1.268 60 L HN 0.800 nan 8.230 nan 0.000 0.407 61 N N 0.328 118.978 118.700 -0.082 0.000 2.205 61 N HA -0.204 4.555 4.740 0.032 0.000 0.186 61 N C 1.749 177.256 175.510 -0.005 0.000 1.015 61 N CA 1.513 54.539 53.050 -0.040 0.000 0.862 61 N CB 0.127 38.601 38.487 -0.023 0.000 0.986 61 N HN 0.729 nan 8.380 nan 0.000 0.429 62 S N 0.206 115.906 115.700 0.000 0.000 2.507 62 S HA -0.018 4.471 4.470 0.032 0.000 0.235 62 S C 1.294 175.944 174.600 0.084 0.000 0.988 62 S CA 0.628 58.859 58.200 0.052 0.000 0.944 62 S CB -0.209 63.037 63.200 0.078 0.000 0.762 62 S HN 0.269 nan 8.310 nan 0.000 0.526 63 L N 0.499 121.771 121.223 0.082 0.000 2.791 63 L HA 0.475 4.834 4.340 0.032 0.000 0.239 63 L C 0.439 177.447 176.870 0.230 0.000 1.203 63 L CA -0.168 54.767 54.840 0.158 0.000 1.002 63 L CB -0.034 42.112 42.059 0.145 0.000 1.295 63 L HN 0.374 nan 8.230 nan 0.000 0.504 64 M N 0.700 120.392 119.600 0.153 0.000 2.363 64 M HA 0.420 4.919 4.480 0.032 0.000 0.343 64 M C -1.288 175.162 176.300 0.250 0.000 1.165 64 M CA -0.501 54.837 55.300 0.064 0.000 1.046 64 M CB 1.632 34.223 32.600 -0.016 0.000 1.648 64 M HN 0.153 nan 8.290 nan 0.000 0.452 65 W N 2.742 124.079 121.300 0.062 0.000 3.074 65 W HA 0.563 5.235 4.660 0.019 0.000 0.332 65 W C -2.111 174.505 176.519 0.161 0.000 1.253 65 W CA -0.933 56.470 57.345 0.097 0.000 1.180 65 W CB 0.366 29.828 29.460 0.003 0.000 1.445 65 W HN 0.495 nan 8.180 nan 0.000 0.573 66 D N 2.153 122.801 120.400 0.414 0.000 2.359 66 D HA 0.371 5.030 4.640 0.032 0.000 0.230 66 D C -1.539 175.011 176.300 0.418 0.000 1.118 66 D CA -2.579 51.568 54.000 0.245 0.000 0.844 66 D CB 2.053 42.960 40.800 0.179 0.000 1.059 66 D HN 0.062 nan 8.370 nan 0.000 0.493 67 P HA -0.114 nan 4.420 nan 0.000 0.218 67 P C 0.840 178.261 177.300 0.202 0.000 1.146 67 P CA 1.021 64.291 63.100 0.285 0.000 0.813 67 P CB 0.194 31.877 31.700 -0.028 0.000 0.778 68 N N -0.436 118.327 118.700 0.106 0.000 2.309 68 N HA -0.131 4.628 4.740 0.032 0.000 0.182 68 N C 1.321 176.846 175.510 0.024 0.000 1.018 68 N CA 0.737 53.817 53.050 0.050 0.000 0.876 68 N CB -0.154 38.344 38.487 0.018 0.000 0.972 68 N HN 0.376 nan 8.380 nan 0.000 0.434 69 E N -0.334 119.883 120.200 0.029 0.000 2.435 69 E HA -0.051 4.318 4.350 0.032 0.000 0.195 69 E C -0.287 176.047 176.600 -0.442 0.000 1.029 69 E CA 0.498 56.778 56.400 -0.200 0.000 0.865 69 E CB 0.268 29.805 29.700 -0.272 0.000 0.833 69 E HN 0.437 nan 8.360 nan 0.000 0.510 70 Y N -0.126 120.191 120.300 0.029 0.000 2.480 70 Y HA 0.325 4.890 4.550 0.024 0.000 0.356 70 Y C 0.863 176.757 175.900 -0.010 0.000 0.922 70 Y CA -0.514 57.565 58.100 -0.034 0.000 1.146 70 Y CB 1.149 39.525 38.460 -0.140 0.000 1.185 70 Y HN 0.005 nan 8.280 nan 0.000 0.624 71 G N 1.356 110.204 108.800 0.080 0.000 2.283 71 G HA2 -0.425 3.554 3.960 0.032 0.000 0.280 71 G HA3 -0.425 3.554 3.960 0.032 0.000 0.280 71 G C 0.449 175.394 174.900 0.074 0.000 1.029 71 G CA 0.780 45.913 45.100 0.055 0.000 0.840 71 G HN 0.856 nan 8.290 nan 0.000 0.505 72 N N -2.111 116.647 118.700 0.096 0.000 2.800 72 N HA -0.181 4.578 4.740 0.032 0.000 0.250 72 N C 0.565 176.149 175.510 0.123 0.000 1.078 72 N CA 0.764 53.866 53.050 0.085 0.000 0.804 72 N CB -0.831 37.681 38.487 0.042 0.000 1.135 72 N HN 0.706 nan 8.380 nan 0.000 0.565 73 I N 0.937 121.622 120.570 0.191 0.000 2.618 73 I HA -0.037 4.152 4.170 0.032 0.000 0.284 73 I C 1.840 178.208 176.117 0.419 0.000 1.146 73 I CA 0.848 62.295 61.300 0.245 0.000 1.425 73 I CB 0.761 38.871 38.000 0.184 0.000 1.383 73 I HN 0.241 nan 8.210 nan 0.000 0.562 74 T N 0.312 115.070 114.554 0.340 0.000 2.971 74 T HA 0.242 4.611 4.350 0.032 0.000 0.252 74 T C -0.151 174.810 174.700 0.435 0.000 1.022 74 T CA -0.119 62.153 62.100 0.286 0.000 0.980 74 T CB -0.046 68.890 68.868 0.112 0.000 1.044 74 T HN 0.746 nan 8.240 nan 0.000 0.501 75 D N 0.371 121.062 120.400 0.484 0.000 2.710 75 D HA 0.552 5.211 4.640 0.032 0.000 0.276 75 D C -1.039 175.505 176.300 0.406 0.000 1.267 75 D CA -1.125 53.135 54.000 0.432 0.000 0.772 75 D CB 0.714 41.608 40.800 0.157 0.000 1.299 75 D HN 0.296 nan 8.370 nan 0.000 0.421 76 F N -3.054 116.999 119.950 0.173 0.000 2.713 76 F HA 0.762 5.305 4.527 0.027 0.000 0.311 76 F C -1.434 174.405 175.800 0.064 0.000 1.141 76 F CA -1.294 56.748 58.000 0.070 0.000 0.939 76 F CB 1.285 40.275 39.000 -0.017 0.000 1.325 76 F HN 0.211 nan 8.300 nan 0.000 0.453 77 R N 1.043 121.684 120.500 0.236 0.000 2.540 77 R HA 0.795 5.154 4.340 0.032 0.000 0.287 77 R C -0.970 175.496 176.300 0.276 0.000 0.980 77 R CA -0.801 55.376 56.100 0.127 0.000 0.966 77 R CB 1.331 31.684 30.300 0.088 0.000 1.106 77 R HN 0.940 nan 8.270 nan 0.000 0.480 78 T N -0.558 114.101 114.554 0.174 0.000 2.885 78 T HA 0.139 4.508 4.350 0.032 0.000 0.322 78 T C -0.899 173.833 174.700 0.054 0.000 1.387 78 T CA -0.457 61.755 62.100 0.187 0.000 1.041 78 T CB 1.328 70.425 68.868 0.382 0.000 1.287 78 T HN 0.595 nan 8.240 nan 0.000 0.491 79 S N 2.227 117.937 115.700 0.018 0.000 2.563 79 S HA 0.266 4.755 4.470 0.032 0.000 0.294 79 S C 1.748 176.293 174.600 -0.093 0.000 1.279 79 S CA 0.373 58.556 58.200 -0.028 0.000 1.069 79 S CB 0.165 63.345 63.200 -0.034 0.000 0.828 79 S HN 0.991 nan 8.310 nan 0.000 0.497 80 A N 4.733 127.481 122.820 -0.121 0.000 2.131 80 A HA 0.089 4.428 4.320 0.032 0.000 0.220 80 A C 2.279 179.748 177.584 -0.191 0.000 1.158 80 A CA 1.692 53.577 52.037 -0.254 0.000 0.665 80 A CB -1.089 17.649 19.000 -0.437 0.000 0.795 80 A HN 1.328 nan 8.150 nan 0.000 0.460 81 A N -0.383 122.358 122.820 -0.131 0.000 2.119 81 A HA -0.030 4.309 4.320 0.032 0.000 0.216 81 A C 1.446 178.946 177.584 -0.140 0.000 1.152 81 A CA 1.344 53.317 52.037 -0.107 0.000 0.708 81 A CB -0.250 18.707 19.000 -0.072 0.000 0.805 81 A HN 0.423 nan 8.150 nan 0.000 0.460 82 D N -0.165 120.099 120.400 -0.225 0.000 2.317 82 D HA 0.106 4.765 4.640 0.032 0.000 0.211 82 D C 0.843 176.895 176.300 -0.414 0.000 0.966 82 D CA 0.767 54.506 54.000 -0.435 0.000 0.876 82 D CB 0.017 40.361 40.800 -0.760 0.000 0.927 82 D HN 0.729 nan 8.370 nan 0.000 0.519 83 I N -4.479 115.992 120.570 -0.163 0.000 3.002 83 I HA 0.482 4.670 4.170 0.032 0.000 0.310 83 I C -0.682 175.542 176.117 0.179 0.000 1.087 83 I CA -1.505 59.839 61.300 0.073 0.000 1.017 83 I CB 1.825 39.920 38.000 0.159 0.000 1.226 83 I HN -0.248 nan 8.210 nan 0.000 0.443 84 W N 4.202 125.598 121.300 0.161 0.000 2.210 84 W HA 0.462 5.147 4.660 0.042 0.000 0.330 84 W C -0.221 176.371 176.519 0.122 0.000 1.334 84 W CA 0.676 58.114 57.345 0.154 0.000 1.227 84 W CB 0.864 30.502 29.460 0.297 0.000 1.178 84 W HN 0.756 nan 8.180 nan 0.000 0.560 85 T N 5.086 119.167 114.554 -0.790 0.000 2.887 85 T HA 0.573 4.942 4.350 0.032 0.000 0.288 85 T C -2.545 170.993 174.700 -1.937 0.000 1.021 85 T CA -2.205 59.257 62.100 -1.063 0.000 1.000 85 T CB 1.720 70.276 68.868 -0.520 0.000 1.034 85 T HN 0.337 nan 8.240 nan 0.000 0.467 86 P HA 0.217 nan 4.420 nan 0.000 0.274 86 P C -0.459 176.593 177.300 -0.415 0.000 1.231 86 P CA -0.242 62.229 63.100 -1.049 0.000 0.790 86 P CB 0.599 31.931 31.700 -0.612 0.000 0.951 87 D N 2.499 122.833 120.400 -0.109 0.000 2.994 87 D HA 0.085 4.744 4.640 0.032 0.000 0.240 87 D C 0.093 176.502 176.300 0.182 0.000 1.195 87 D CA -0.221 53.827 54.000 0.079 0.000 0.957 87 D CB -0.530 40.410 40.800 0.233 0.000 1.105 87 D HN 0.099 nan 8.370 nan 0.000 0.477 88 I N 0.667 121.309 120.570 0.120 0.000 2.395 88 I HA 0.283 4.472 4.170 0.032 0.000 0.289 88 I C 0.725 176.986 176.117 0.240 0.000 1.023 88 I CA 0.005 61.419 61.300 0.190 0.000 1.350 88 I CB 1.091 39.169 38.000 0.130 0.000 1.409 88 I HN 0.130 nan 8.210 nan 0.000 0.507 89 T N 4.529 119.267 114.554 0.305 0.000 2.868 89 T HA 0.700 5.069 4.350 0.032 0.000 0.306 89 T C -0.766 174.037 174.700 0.171 0.000 1.224 89 T CA -0.474 61.786 62.100 0.268 0.000 1.012 89 T CB 1.698 70.695 68.868 0.216 0.000 1.221 89 T HN 0.698 nan 8.240 nan 0.000 0.499 90 A N 2.370 125.195 122.820 0.007 0.000 2.401 90 A HA 0.540 4.879 4.320 0.032 0.000 0.259 90 A C 0.076 177.666 177.584 0.009 0.000 1.103 90 A CA -0.156 51.622 52.037 -0.431 0.000 0.789 90 A CB 0.039 18.740 19.000 -0.499 0.000 1.035 90 A HN 0.882 nan 8.150 nan 0.000 0.491 91 Y N 1.077 121.285 120.300 -0.153 0.000 2.510 91 Y HA 0.066 4.634 4.550 0.031 0.000 0.273 91 Y C 1.621 177.537 175.900 0.027 0.000 1.119 91 Y CA 0.606 58.736 58.100 0.051 0.000 1.286 91 Y CB 0.026 38.537 38.460 0.085 0.000 1.061 91 Y HN 0.692 nan 8.280 nan 0.000 0.542 92 S N -1.086 114.682 115.700 0.115 0.000 2.740 92 S HA 0.256 4.745 4.470 0.032 0.000 0.244 92 S C 0.162 174.826 174.600 0.107 0.000 1.101 92 S CA -0.587 57.676 58.200 0.105 0.000 1.123 92 S CB -0.373 62.901 63.200 0.122 0.000 1.012 92 S HN 0.132 nan 8.310 nan 0.000 0.491 93 S N 1.215 116.954 115.700 0.064 0.000 2.614 93 S HA 0.448 4.937 4.470 0.032 0.000 0.265 93 S C 0.969 175.607 174.600 0.063 0.000 1.303 93 S CA 0.254 58.508 58.200 0.089 0.000 1.000 93 S CB 0.946 64.175 63.200 0.049 0.000 0.935 93 S HN 0.657 nan 8.310 nan 0.000 0.551 94 T N -1.958 112.633 114.554 0.063 0.000 3.040 94 T HA 0.391 4.760 4.350 0.032 0.000 0.266 94 T C 0.326 175.038 174.700 0.020 0.000 1.005 94 T CA -0.584 61.534 62.100 0.030 0.000 0.906 94 T CB -0.024 68.855 68.868 0.019 0.000 1.082 94 T HN 0.533 nan 8.240 nan 0.000 0.531 95 R N 1.122 121.639 120.500 0.028 0.000 2.799 95 R HA 0.560 4.919 4.340 0.032 0.000 0.270 95 R C -3.276 173.031 176.300 0.011 0.000 1.010 95 R CA -2.198 53.911 56.100 0.016 0.000 0.916 95 R CB 0.242 30.555 30.300 0.023 0.000 1.228 95 R HN 0.044 nan 8.270 nan 0.000 0.469 96 P HA 0.026 nan 4.420 nan 0.000 0.267 96 P C 0.070 177.378 177.300 0.013 0.000 1.205 96 P CA -0.290 62.807 63.100 -0.005 0.000 0.765 96 P CB 0.495 32.188 31.700 -0.013 0.000 0.828 97 V N 4.034 123.962 119.914 0.024 0.000 2.814 97 V HA -0.087 4.052 4.120 0.032 0.000 0.307 97 V C 0.091 176.193 176.094 0.013 0.000 1.089 97 V CA 0.708 63.031 62.300 0.038 0.000 1.212 97 V CB 0.072 31.937 31.823 0.070 0.000 0.912 97 V HN 0.480 nan 8.190 nan 0.000 0.497 98 Q N 4.413 124.211 119.800 -0.003 0.000 2.322 98 Q HA 0.507 4.866 4.340 0.032 0.000 0.265 98 Q C -1.047 174.929 176.000 -0.040 0.000 0.985 98 Q CA -0.725 55.067 55.803 -0.018 0.000 0.849 98 Q CB 2.275 31.001 28.738 -0.019 0.000 1.274 98 Q HN 0.656 nan 8.270 nan 0.000 0.449 99 V N 4.798 124.694 119.914 -0.031 0.000 2.406 99 V HA 0.129 4.268 4.120 0.032 0.000 0.272 99 V C 0.717 176.782 176.094 -0.049 0.000 1.043 99 V CA 0.005 62.280 62.300 -0.041 0.000 0.915 99 V CB 0.887 32.703 31.823 -0.012 0.000 0.988 99 V HN 0.776 nan 8.190 nan 0.000 0.466 100 L N 4.021 125.201 121.223 -0.073 0.000 2.640 100 L HA 0.255 4.614 4.340 0.032 0.000 0.230 100 L C 0.742 177.570 176.870 -0.069 0.000 1.123 100 L CA 0.183 54.981 54.840 -0.070 0.000 0.900 100 L CB 0.170 42.177 42.059 -0.085 0.000 1.146 100 L HN 0.774 nan 8.230 nan 0.000 0.484 101 S N -1.566 114.093 115.700 -0.068 0.000 2.599 101 S HA 0.708 5.197 4.470 0.032 0.000 0.287 101 S C -2.825 171.758 174.600 -0.029 0.000 1.105 101 S CA -1.450 56.710 58.200 -0.068 0.000 0.899 101 S CB 1.645 64.777 63.200 -0.113 0.000 1.100 101 S HN -0.216 nan 8.310 nan 0.000 0.482 102 P HA 0.220 nan 4.420 nan 0.000 0.268 102 P C -0.824 176.515 177.300 0.066 0.000 1.205 102 P CA -0.199 62.910 63.100 0.015 0.000 0.771 102 P CB 0.247 31.951 31.700 0.007 0.000 0.858 103 Q N 2.928 122.788 119.800 0.101 0.000 2.678 103 Q HA 0.319 4.678 4.340 0.032 0.000 0.222 103 Q C -0.145 175.949 176.000 0.157 0.000 1.281 103 Q CA 0.320 56.248 55.803 0.207 0.000 0.994 103 Q CB -0.078 28.754 28.738 0.157 0.000 1.452 103 Q HN 0.477 nan 8.270 nan 0.000 0.570 104 I N 0.139 120.831 120.570 0.204 0.000 2.730 104 I HA 0.689 4.878 4.170 0.032 0.000 0.298 104 I C -0.438 175.779 176.117 0.166 0.000 1.089 104 I CA -1.153 60.214 61.300 0.111 0.000 1.041 104 I CB 2.167 40.210 38.000 0.071 0.000 1.235 104 I HN 0.258 nan 8.210 nan 0.000 0.423 105 A N 4.642 127.488 122.820 0.044 0.000 2.350 105 A HA 0.858 5.197 4.320 0.032 0.000 0.318 105 A C -0.953 176.599 177.584 -0.054 0.000 1.132 105 A CA -0.577 51.477 52.037 0.028 0.000 0.811 105 A CB 1.785 20.718 19.000 -0.112 0.000 1.313 105 A HN 0.398 nan 8.150 nan 0.000 0.454 106 V N 1.075 120.929 119.914 -0.101 0.000 2.398 106 V HA 0.465 4.604 4.120 0.032 0.000 0.286 106 V C -0.405 175.519 176.094 -0.283 0.000 1.026 106 V CA -0.406 61.793 62.300 -0.169 0.000 0.868 106 V CB 1.246 33.002 31.823 -0.110 0.000 0.982 106 V HN 0.607 nan 8.190 nan 0.000 0.443 107 V N 3.887 123.525 119.914 -0.459 0.000 2.513 107 V HA 0.561 4.700 4.120 0.032 0.000 0.299 107 V C 0.250 176.205 176.094 -0.233 0.000 1.035 107 V CA -0.285 61.745 62.300 -0.450 0.000 0.889 107 V CB 2.045 33.447 31.823 -0.702 0.000 0.988 107 V HN 0.920 nan 8.190 nan 0.000 0.440 108 T N 1.921 116.369 114.554 -0.177 0.000 2.912 108 T HA 0.315 4.684 4.350 0.032 0.000 0.288 108 T C 0.981 175.306 174.700 -0.624 0.000 1.030 108 T CA -0.143 61.825 62.100 -0.218 0.000 1.020 108 T CB 1.188 69.905 68.868 -0.253 0.000 1.056 108 T HN 1.015 nan 8.240 nan 0.000 0.480 109 H N 0.829 119.247 119.070 -1.086 0.000 2.518 109 H HA -0.073 4.500 4.556 0.029 0.000 0.292 109 H C 1.373 176.146 175.328 -0.926 0.000 1.068 109 H CA 1.814 56.704 56.048 -1.930 0.000 1.275 109 H CB -0.019 28.778 29.762 -1.607 0.000 1.375 109 H HN 0.523 nan 8.280 nan 0.000 0.563 110 D N -0.401 119.337 120.400 -1.103 0.000 2.349 110 D HA 0.064 4.723 4.640 0.032 0.000 0.224 110 D C 1.717 177.789 176.300 -0.379 0.000 1.029 110 D CA 0.579 54.179 54.000 -0.667 0.000 0.879 110 D CB -0.348 40.089 40.800 -0.605 0.000 0.906 110 D HN 0.650 nan 8.370 nan 0.000 0.528 111 G N -0.344 108.250 108.800 -0.344 0.000 2.176 111 G HA2 -0.251 3.728 3.960 0.032 0.000 0.232 111 G HA3 -0.251 3.728 3.960 0.032 0.000 0.232 111 G C 0.210 174.982 174.900 -0.214 0.000 0.986 111 G CA 0.122 45.107 45.100 -0.190 0.000 0.643 111 G HN 0.403 nan 8.290 nan 0.000 0.522 112 S N -0.041 115.496 115.700 -0.272 0.000 2.549 112 S HA 0.529 5.018 4.470 0.032 0.000 0.283 112 S C 0.425 174.799 174.600 -0.377 0.000 1.320 112 S CA -0.081 57.939 58.200 -0.301 0.000 1.058 112 S CB 2.287 65.329 63.200 -0.263 0.000 0.882 112 S HN 0.719 nan 8.310 nan 0.000 0.498 113 V N 4.283 123.839 119.914 -0.597 0.000 2.715 113 V HA 0.576 4.715 4.120 0.032 0.000 0.310 113 V C -0.222 175.450 176.094 -0.704 0.000 1.054 113 V CA -0.695 61.164 62.300 -0.735 0.000 0.928 113 V CB 1.861 32.975 31.823 -1.182 0.000 1.007 113 V HN 0.908 nan 8.190 nan 0.000 0.437 114 M N 4.737 124.074 119.600 -0.438 0.000 2.267 114 M HA 0.623 5.121 4.480 0.032 0.000 0.289 114 M C -2.340 173.943 176.300 -0.029 0.000 1.043 114 M CA -0.438 54.723 55.300 -0.231 0.000 0.928 114 M CB 1.806 34.319 32.600 -0.145 0.000 1.613 114 M HN 0.647 nan 8.290 nan 0.000 0.450 115 F N 6.371 126.244 119.950 -0.129 0.000 2.569 115 F HA 0.679 5.227 4.527 0.034 0.000 0.312 115 F C -1.587 174.220 175.800 0.011 0.000 1.109 115 F CA -1.188 56.798 58.000 -0.022 0.000 0.919 115 F CB 1.486 40.557 39.000 0.119 0.000 1.211 115 F HN 0.491 nan 8.300 nan 0.000 0.446 116 I N 7.450 127.778 120.570 -0.403 0.000 2.917 116 I HA 0.180 4.368 4.170 0.032 0.000 0.292 116 I C -2.612 173.238 176.117 -0.446 0.000 1.510 116 I CA -1.399 59.697 61.300 -0.340 0.000 0.858 116 I CB 1.198 39.103 38.000 -0.159 0.000 1.862 116 I HN 0.284 nan 8.210 nan 0.000 0.615 117 P HA 0.176 nan 4.420 nan 0.000 0.271 117 P C -0.070 177.120 177.300 -0.183 0.000 1.226 117 P CA 0.033 62.870 63.100 -0.438 0.000 0.765 117 P CB 1.328 32.742 31.700 -0.478 0.000 0.835 118 A N 4.688 127.416 122.820 -0.153 0.000 2.409 118 A HA 0.312 4.650 4.320 0.032 0.000 0.267 118 A C 0.187 177.662 177.584 -0.182 0.000 1.127 118 A CA -0.099 51.875 52.037 -0.106 0.000 0.795 118 A CB 0.034 18.974 19.000 -0.100 0.000 1.061 118 A HN 0.590 nan 8.150 nan 0.000 0.502 119 Q N 0.893 120.484 119.800 -0.347 0.000 2.423 119 Q HA 0.499 4.858 4.340 0.032 0.000 0.278 119 Q C -0.677 175.042 176.000 -0.469 0.000 1.097 119 Q CA -0.827 54.750 55.803 -0.376 0.000 0.809 119 Q CB 2.806 31.320 28.738 -0.374 0.000 1.391 119 Q HN 0.792 nan 8.270 nan 0.000 0.428 120 R N 1.798 122.161 120.500 -0.229 0.000 2.393 120 R HA 0.576 4.935 4.340 0.032 0.000 0.310 120 R C -1.697 174.592 176.300 -0.019 0.000 0.968 120 R CA -0.583 55.442 56.100 -0.125 0.000 0.867 120 R CB 0.825 31.093 30.300 -0.054 0.000 1.124 120 R HN 0.548 nan 8.270 nan 0.000 0.450 121 L N 2.646 123.927 121.223 0.096 0.000 2.385 121 L HA 0.448 4.806 4.340 0.032 0.000 0.273 121 L C -1.220 175.797 176.870 0.245 0.000 0.990 121 L CA -0.057 54.902 54.840 0.198 0.000 0.821 121 L CB 2.470 44.728 42.059 0.332 0.000 1.279 121 L HN 0.569 nan 8.230 nan 0.000 0.412 122 S N 5.014 120.833 115.700 0.199 0.000 2.462 122 S HA 0.797 5.286 4.470 0.032 0.000 0.294 122 S C -0.821 173.941 174.600 0.271 0.000 1.144 122 S CA -0.327 57.991 58.200 0.197 0.000 1.088 122 S CB 0.549 63.801 63.200 0.088 0.000 1.009 122 S HN 0.507 nan 8.310 nan 0.000 0.484 123 F N -0.265 119.692 119.950 0.011 0.000 2.662 123 F HA 0.661 5.208 4.527 0.032 0.000 0.312 123 F C -0.983 174.816 175.800 -0.002 0.000 1.113 123 F CA -1.621 56.375 58.000 -0.006 0.000 0.951 123 F CB 1.004 39.987 39.000 -0.028 0.000 1.344 123 F HN 0.272 nan 8.300 nan 0.000 0.462 124 M N 3.051 122.614 119.600 -0.061 0.000 2.227 124 M HA 0.387 4.886 4.480 0.032 0.000 0.349 124 M C -0.745 175.384 176.300 -0.285 0.000 1.443 124 M CA 0.037 55.250 55.300 -0.146 0.000 1.110 124 M CB 0.588 33.183 32.600 -0.008 0.000 1.773 124 M HN 0.740 nan 8.290 nan 0.000 0.463 125 c N 3.778 122.186 118.600 -0.321 0.000 3.135 125 c HA 0.248 4.837 4.570 0.032 0.000 0.428 125 c C -1.432 172.563 174.090 -0.159 0.000 0.972 125 c CA -1.059 55.112 56.329 -0.264 0.000 1.218 125 c CB 1.134 43.324 42.510 -0.535 0.000 1.595 125 c HN 0.900 nan 8.230 nan 0.000 0.576 126 D N 6.879 127.226 120.400 -0.088 0.000 2.339 126 D HA 0.394 5.053 4.640 0.032 0.000 0.241 126 D C -1.410 174.844 176.300 -0.077 0.000 1.183 126 D CA -1.660 52.298 54.000 -0.071 0.000 0.859 126 D CB 1.579 42.347 40.800 -0.053 0.000 1.067 126 D HN 0.568 nan 8.370 nan 0.000 0.484 127 P HA 0.094 nan 4.420 nan 0.000 0.254 127 P C -0.166 177.076 177.300 -0.097 0.000 1.494 127 P CA -0.292 62.751 63.100 -0.095 0.000 0.961 127 P CB 0.026 31.701 31.700 -0.041 0.000 1.493 128 T N 0.760 115.268 114.554 -0.076 0.000 2.799 128 T HA 0.380 4.749 4.350 0.032 0.000 0.296 128 T C 1.383 176.035 174.700 -0.079 0.000 0.947 128 T CA 1.428 63.492 62.100 -0.059 0.000 1.141 128 T CB 0.056 68.897 68.868 -0.044 0.000 0.891 128 T HN 0.356 nan 8.240 nan 0.000 0.533 129 G N 2.487 111.247 108.800 -0.066 0.000 2.179 129 G HA2 -0.257 3.722 3.960 0.032 0.000 0.220 129 G HA3 -0.257 3.722 3.960 0.032 0.000 0.220 129 G C 1.062 175.906 174.900 -0.093 0.000 0.990 129 G CA 0.128 45.184 45.100 -0.073 0.000 0.646 129 G HN 0.666 nan 8.290 nan 0.000 0.517 130 V N 1.906 121.758 119.914 -0.104 0.000 2.594 130 V HA -0.018 4.121 4.120 0.032 0.000 0.253 130 V C 2.143 178.241 176.094 0.007 0.000 1.069 130 V CA 2.787 65.020 62.300 -0.111 0.000 1.082 130 V CB -0.133 31.656 31.823 -0.056 0.000 0.680 130 V HN 0.648 nan 8.190 nan 0.000 0.469 131 D N -0.049 120.362 120.400 0.020 0.000 2.325 131 D HA 0.046 4.705 4.640 0.032 0.000 0.234 131 D C 0.766 177.072 176.300 0.010 0.000 1.122 131 D CA 0.629 54.650 54.000 0.035 0.000 0.850 131 D CB -0.179 40.644 40.800 0.037 0.000 0.921 131 D HN 0.598 nan 8.370 nan 0.000 0.513 132 S N -1.055 114.640 115.700 -0.008 0.000 2.747 132 S HA 0.254 4.743 4.470 0.032 0.000 0.300 132 S C 0.947 175.540 174.600 -0.010 0.000 1.121 132 S CA -0.808 57.384 58.200 -0.013 0.000 0.995 132 S CB 2.212 65.397 63.200 -0.026 0.000 1.113 132 S HN 0.029 nan 8.310 nan 0.000 0.547 133 E N -0.164 120.030 120.200 -0.010 0.000 2.409 133 E HA -0.153 4.216 4.350 0.032 0.000 0.198 133 E C 1.488 178.080 176.600 -0.014 0.000 1.024 133 E CA 1.123 57.519 56.400 -0.007 0.000 0.861 133 E CB 0.035 29.731 29.700 -0.006 0.000 0.788 133 E HN 0.815 nan 8.360 nan 0.000 0.521 134 E N -1.014 119.170 120.200 -0.026 0.000 2.434 134 E HA 0.137 4.506 4.350 0.032 0.000 0.207 134 E C 0.675 177.239 176.600 -0.060 0.000 0.929 134 E CA 0.621 57.000 56.400 -0.036 0.000 1.001 134 E CB 0.545 30.224 29.700 -0.034 0.000 1.016 134 E HN 0.246 nan 8.360 nan 0.000 0.502 135 G N 0.262 109.012 108.800 -0.083 0.000 2.693 135 G HA2 -0.229 3.750 3.960 0.032 0.000 0.226 135 G HA3 -0.229 3.750 3.960 0.032 0.000 0.226 135 G C -0.780 173.990 174.900 -0.218 0.000 1.354 135 G CA -0.295 44.711 45.100 -0.157 0.000 0.873 135 G HN 0.636 nan 8.290 nan 0.000 0.562 136 V N -0.698 118.988 119.914 -0.379 0.000 3.049 136 V HA 0.845 4.984 4.120 0.032 0.000 0.309 136 V C 0.109 176.004 176.094 -0.331 0.000 1.148 136 V CA 0.375 62.466 62.300 -0.349 0.000 0.990 136 V CB 2.304 33.881 31.823 -0.409 0.000 1.039 136 V HN 1.525 nan 8.190 nan 0.000 0.430 137 T N 4.116 118.582 114.554 -0.147 0.000 2.859 137 T HA 0.667 5.036 4.350 0.032 0.000 0.281 137 T C -0.755 173.972 174.700 0.045 0.000 1.005 137 T CA -0.233 61.852 62.100 -0.024 0.000 1.025 137 T CB 1.079 69.944 68.868 -0.005 0.000 0.977 137 T HN 0.856 nan 8.240 nan 0.000 0.458 138 c N 1.927 120.627 118.600 0.167 0.000 3.080 138 c HA 0.981 5.570 4.570 0.032 0.000 0.307 138 c C -0.417 173.805 174.090 0.220 0.000 1.311 138 c CA -0.573 55.890 56.329 0.223 0.000 1.533 138 c CB 1.434 44.155 42.510 0.352 0.000 1.970 138 c HN 1.079 nan 8.230 nan 0.000 0.467 139 A N 0.784 123.744 122.820 0.233 0.000 2.520 139 A HA 0.856 5.195 4.320 0.032 0.000 0.298 139 A C -1.585 176.058 177.584 0.098 0.000 1.051 139 A CA -0.437 51.665 52.037 0.109 0.000 0.690 139 A CB 1.619 20.658 19.000 0.065 0.000 1.281 139 A HN 1.531 nan 8.150 nan 0.000 0.402 140 V N 2.155 122.012 119.914 -0.094 0.000 2.777 140 V HA 0.537 4.676 4.120 0.032 0.000 0.306 140 V C -1.072 174.861 176.094 -0.268 0.000 1.112 140 V CA -0.713 61.453 62.300 -0.223 0.000 0.917 140 V CB 1.918 33.396 31.823 -0.574 0.000 1.018 140 V HN 0.910 nan 8.190 nan 0.000 0.426 141 K N 5.732 125.991 120.400 -0.235 0.000 2.205 141 K HA 0.593 4.932 4.320 0.032 0.000 0.279 141 K C -1.311 174.933 176.600 -0.593 0.000 1.027 141 K CA -0.019 56.129 56.287 -0.230 0.000 0.932 141 K CB 1.286 33.744 32.500 -0.070 0.000 1.032 141 K HN 0.563 nan 8.250 nan 0.000 0.466 142 F N 0.138 119.870 119.950 -0.362 0.000 2.538 142 F HA 0.672 5.218 4.527 0.031 0.000 0.325 142 F C 0.817 176.345 175.800 -0.453 0.000 1.066 142 F CA -0.365 57.403 58.000 -0.387 0.000 0.946 142 F CB 2.498 41.475 39.000 -0.037 0.000 1.199 142 F HN 0.652 nan 8.300 nan 0.000 0.473 143 G N 0.099 108.771 108.800 -0.214 0.000 2.349 143 G HA2 0.355 4.334 3.960 0.032 0.000 0.294 143 G HA3 0.355 4.334 3.960 0.032 0.000 0.294 143 G C -1.669 173.426 174.900 0.325 0.000 1.380 143 G CA -0.868 44.263 45.100 0.052 0.000 0.811 143 G HN 0.674 nan 8.290 nan 0.000 0.519 144 S N -0.664 115.265 115.700 0.382 0.000 2.576 144 S HA 0.208 4.697 4.470 0.032 0.000 0.276 144 S C 0.989 175.928 174.600 0.564 0.000 1.339 144 S CA 0.201 58.661 58.200 0.433 0.000 1.039 144 S CB 0.484 63.927 63.200 0.404 0.000 0.902 144 S HN 0.657 nan 8.310 nan 0.000 0.516 145 W N 3.674 125.155 121.300 0.302 0.000 2.481 145 W HA 0.018 4.696 4.660 0.030 0.000 0.293 145 W C 1.290 177.896 176.519 0.145 0.000 1.201 145 W CA 1.335 58.806 57.345 0.209 0.000 1.328 145 W CB 0.039 29.585 29.460 0.143 0.000 1.112 145 W HN 0.717 nan 8.180 nan 0.000 0.546 146 V N -3.289 116.726 119.914 0.169 0.000 3.502 146 V HA 0.276 4.415 4.120 0.032 0.000 0.288 146 V C -0.566 175.488 176.094 -0.066 0.000 1.461 146 V CA -0.252 62.019 62.300 -0.049 0.000 1.029 146 V CB -0.979 30.791 31.823 -0.089 0.000 0.843 146 V HN -0.022 nan 8.190 nan 0.000 0.438 147 Y N 2.631 123.018 120.300 0.145 0.000 2.320 147 Y HA 0.685 5.253 4.550 0.031 0.000 0.334 147 Y C 1.238 177.175 175.900 0.061 0.000 1.055 147 Y CA 0.151 58.318 58.100 0.111 0.000 1.143 147 Y CB 1.640 40.181 38.460 0.135 0.000 1.193 147 Y HN 0.319 nan 8.280 nan 0.000 0.477 148 S N 0.865 116.603 115.700 0.064 0.000 2.652 148 S HA 0.319 4.808 4.470 0.032 0.000 0.267 148 S C 1.436 175.909 174.600 -0.211 0.000 1.201 148 S CA -0.247 57.738 58.200 -0.359 0.000 0.996 148 S CB 0.751 63.519 63.200 -0.720 0.000 1.054 148 S HN 0.883 nan 8.310 nan 0.000 0.561 149 G N -0.905 107.641 108.800 -0.423 0.000 2.744 149 G HA2 0.099 4.078 3.960 0.032 0.000 0.211 149 G HA3 0.099 4.078 3.960 0.032 0.000 0.211 149 G C 0.514 175.366 174.900 -0.079 0.000 1.143 149 G CA -0.067 44.893 45.100 -0.233 0.000 0.788 149 G HN 0.543 nan 8.290 nan 0.000 0.534 150 F N 0.644 120.524 119.950 -0.116 0.000 2.615 150 F HA 0.242 4.789 4.527 0.032 0.000 0.297 150 F C 2.192 177.983 175.800 -0.014 0.000 1.124 150 F CA 0.274 58.239 58.000 -0.058 0.000 1.451 150 F CB 0.318 39.281 39.000 -0.060 0.000 1.103 150 F HN 0.182 nan 8.300 nan 0.000 0.569 151 E N -0.621 119.697 120.200 0.196 0.000 2.279 151 E HA 0.269 4.638 4.350 0.032 0.000 0.199 151 E C 0.222 176.858 176.600 0.059 0.000 0.893 151 E CA 0.397 56.891 56.400 0.156 0.000 0.978 151 E CB 0.695 30.583 29.700 0.314 0.000 0.964 151 E HN 0.037 nan 8.360 nan 0.000 0.486 152 I N 1.909 122.519 120.570 0.065 0.000 2.362 152 I HA 0.218 4.407 4.170 0.032 0.000 0.289 152 I C -0.929 175.215 176.117 0.045 0.000 0.994 152 I CA -0.763 60.552 61.300 0.024 0.000 1.158 152 I CB 1.425 39.436 38.000 0.019 0.000 1.315 152 I HN -0.021 nan 8.210 nan 0.000 0.451 153 D N 7.965 128.390 120.400 0.043 0.000 2.317 153 D HA 0.369 5.028 4.640 0.032 0.000 0.234 153 D C -0.550 175.779 176.300 0.049 0.000 1.112 153 D CA -0.189 53.835 54.000 0.040 0.000 0.840 153 D CB 1.057 41.883 40.800 0.044 0.000 1.078 153 D HN 0.316 nan 8.370 nan 0.000 0.486 154 L N 3.228 124.481 121.223 0.049 0.000 2.375 154 L HA 0.443 4.802 4.340 0.032 0.000 0.271 154 L C 0.629 177.524 176.870 0.043 0.000 1.107 154 L CA -0.332 54.540 54.840 0.053 0.000 0.806 154 L CB 1.095 43.191 42.059 0.062 0.000 1.146 154 L HN 0.254 nan 8.230 nan 0.000 0.447 155 K N 0.490 120.914 120.400 0.040 0.000 2.536 155 K HA 0.558 4.897 4.320 0.032 0.000 0.269 155 K C -1.127 175.485 176.600 0.021 0.000 0.965 155 K CA -0.556 55.750 56.287 0.030 0.000 0.860 155 K CB 2.449 34.968 32.500 0.032 0.000 1.423 155 K HN 0.708 nan 8.250 nan 0.000 0.438 156 T N -1.935 112.628 114.554 0.015 0.000 2.924 156 T HA 0.328 4.697 4.350 0.032 0.000 0.291 156 T C 0.193 174.894 174.700 0.002 0.000 1.045 156 T CA -0.741 61.362 62.100 0.004 0.000 1.015 156 T CB 1.525 70.400 68.868 0.012 0.000 1.103 156 T HN 0.441 nan 8.240 nan 0.000 0.496 157 D N 0.332 120.728 120.400 -0.007 0.000 2.162 157 D HA 0.094 4.753 4.640 0.032 0.000 0.205 157 D C 0.758 177.056 176.300 -0.004 0.000 0.964 157 D CA 1.176 55.172 54.000 -0.006 0.000 0.847 157 D CB 0.549 41.342 40.800 -0.012 0.000 0.988 157 D HN 0.654 nan 8.370 nan 0.000 0.480 158 T N -0.793 113.758 114.554 -0.005 0.000 2.896 158 T HA 0.194 4.563 4.350 0.032 0.000 0.297 158 T C -0.628 174.072 174.700 0.001 0.000 1.108 158 T CA -0.691 61.407 62.100 -0.002 0.000 1.004 158 T CB 1.840 70.704 68.868 -0.006 0.000 1.159 158 T HN -0.366 nan 8.240 nan 0.000 0.499 159 D N 1.056 121.457 120.400 0.002 0.000 2.348 159 D HA 0.100 4.758 4.640 0.032 0.000 0.211 159 D C 0.341 176.640 176.300 -0.002 0.000 0.998 159 D CA 0.576 54.578 54.000 0.004 0.000 0.873 159 D CB 0.308 41.110 40.800 0.004 0.000 0.925 159 D HN 0.340 nan 8.370 nan 0.000 0.524 160 Q N 1.021 120.818 119.800 -0.005 0.000 2.307 160 Q HA 0.165 4.524 4.340 0.032 0.000 0.259 160 Q C -0.147 175.846 176.000 -0.012 0.000 0.998 160 Q CA -0.257 55.539 55.803 -0.011 0.000 0.923 160 Q CB 1.426 30.157 28.738 -0.011 0.000 1.196 160 Q HN -0.021 nan 8.270 nan 0.000 0.416 161 V N 2.787 122.690 119.914 -0.018 0.000 2.694 161 V HA -0.106 4.033 4.120 0.032 0.000 0.306 161 V C 0.661 176.739 176.094 -0.028 0.000 1.054 161 V CA -0.035 62.253 62.300 -0.021 0.000 1.161 161 V CB 0.423 32.218 31.823 -0.046 0.000 0.916 161 V HN 0.605 nan 8.190 nan 0.000 0.490 162 D N 4.264 124.641 120.400 -0.038 0.000 2.346 162 D HA 0.149 4.808 4.640 0.032 0.000 0.260 162 D C 0.465 176.755 176.300 -0.016 0.000 1.252 162 D CA 0.227 54.204 54.000 -0.038 0.000 0.895 162 D CB 0.743 41.497 40.800 -0.076 0.000 1.097 162 D HN 0.486 nan 8.370 nan 0.000 0.489 163 L N 2.892 124.120 121.223 0.009 0.000 2.769 163 L HA 0.041 4.399 4.340 0.032 0.000 0.240 163 L C 1.987 178.913 176.870 0.093 0.000 1.163 163 L CA -0.071 54.801 54.840 0.052 0.000 0.962 163 L CB 0.061 42.120 42.059 -0.001 0.000 1.258 163 L HN 0.348 nan 8.230 nan 0.000 0.513 164 S N -1.830 113.907 115.700 0.062 0.000 2.507 164 S HA -0.050 4.439 4.470 0.032 0.000 0.235 164 S C 1.297 175.953 174.600 0.092 0.000 0.988 164 S CA 0.738 58.979 58.200 0.068 0.000 0.944 164 S CB -0.038 63.191 63.200 0.047 0.000 0.762 164 S HN 0.302 nan 8.310 nan 0.000 0.526 165 S N 0.062 115.829 115.700 0.111 0.000 2.754 165 S HA 0.312 4.801 4.470 0.032 0.000 0.247 165 S C -0.444 174.245 174.600 0.149 0.000 1.031 165 S CA -0.727 57.547 58.200 0.122 0.000 1.014 165 S CB -0.216 63.057 63.200 0.123 0.000 0.918 165 S HN 0.620 nan 8.310 nan 0.000 0.519 166 Y N 2.706 123.051 120.300 0.074 0.000 2.425 166 Y HA 0.202 4.771 4.550 0.031 0.000 0.331 166 Y C 0.116 176.106 175.900 0.150 0.000 1.157 166 Y CA -0.806 57.353 58.100 0.099 0.000 1.372 166 Y CB 0.175 38.674 38.460 0.065 0.000 1.253 166 Y HN 0.332 nan 8.280 nan 0.000 0.536 167 Y N 6.482 126.445 120.300 -0.562 0.000 2.770 167 Y HA 0.163 4.732 4.550 0.032 0.000 0.342 167 Y C 0.975 176.784 175.900 -0.153 0.000 1.221 167 Y CA -0.437 57.467 58.100 -0.328 0.000 1.560 167 Y CB 0.258 38.495 38.460 -0.371 0.000 1.213 167 Y HN 0.800 nan 8.280 nan 0.000 0.525 168 A N 3.606 126.324 122.820 -0.171 0.000 2.019 168 A HA -0.115 4.224 4.320 0.032 0.000 0.219 168 A C 1.843 179.203 177.584 -0.373 0.000 1.164 168 A CA 1.775 53.714 52.037 -0.164 0.000 0.644 168 A CB -0.333 18.631 19.000 -0.060 0.000 0.805 168 A HN 0.638 nan 8.150 nan 0.000 0.449 169 S N -0.325 114.831 115.700 -0.907 0.000 2.574 169 S HA 0.226 4.715 4.470 0.032 0.000 0.242 169 S C 0.654 174.704 174.600 -0.916 0.000 0.982 169 S CA 0.125 57.839 58.200 -0.810 0.000 0.977 169 S CB -0.138 62.728 63.200 -0.557 0.000 0.814 169 S HN 0.548 nan 8.310 nan 0.000 0.464 170 S N 1.418 116.591 115.700 -0.879 0.000 2.580 170 S HA 0.125 4.614 4.470 0.032 0.000 0.261 170 S C 1.265 175.796 174.600 -0.116 0.000 1.366 170 S CA 0.065 58.134 58.200 -0.219 0.000 0.996 170 S CB 0.633 63.820 63.200 -0.023 0.000 0.902 170 S HN 0.280 nan 8.310 nan 0.000 0.566 171 K N 0.714 121.072 120.400 -0.070 0.000 2.323 171 K HA 0.222 4.561 4.320 0.032 0.000 0.197 171 K C -0.884 175.408 176.600 -0.515 0.000 1.043 171 K CA 0.770 56.875 56.287 -0.304 0.000 0.997 171 K CB 0.030 32.304 32.500 -0.377 0.000 0.807 171 K HN 0.616 nan 8.250 nan 0.000 0.497 172 Y N 0.914 121.312 120.300 0.164 0.000 2.409 172 Y HA 0.288 4.857 4.550 0.032 0.000 0.343 172 Y C -0.334 175.713 175.900 0.246 0.000 0.973 172 Y CA -1.504 56.729 58.100 0.222 0.000 1.064 172 Y CB 1.447 40.065 38.460 0.263 0.000 1.207 172 Y HN -0.002 nan 8.280 nan 0.000 0.452 173 E N 3.167 123.554 120.200 0.311 0.000 2.242 173 E HA 0.467 4.836 4.350 0.032 0.000 0.275 173 E C -1.165 175.493 176.600 0.097 0.000 1.002 173 E CA -0.702 55.804 56.400 0.176 0.000 0.841 173 E CB 1.247 31.013 29.700 0.109 0.000 1.109 173 E HN 0.457 nan 8.360 nan 0.000 0.394 174 I N 4.927 125.416 120.570 -0.135 0.000 2.312 174 I HA 0.062 4.251 4.170 0.032 0.000 0.291 174 I C 1.007 177.083 176.117 -0.067 0.000 1.031 174 I CA -0.303 60.896 61.300 -0.169 0.000 1.293 174 I CB 0.897 38.614 38.000 -0.472 0.000 1.403 174 I HN 0.809 nan 8.210 nan 0.000 0.484 175 L N 4.379 125.606 121.223 0.007 0.000 2.202 175 L HA 0.054 4.413 4.340 0.032 0.000 0.205 175 L C 0.761 177.623 176.870 -0.013 0.000 1.083 175 L CA 0.624 55.465 54.840 0.002 0.000 0.790 175 L CB -0.038 42.030 42.059 0.015 0.000 0.942 175 L HN 0.788 nan 8.230 nan 0.000 0.452 176 S N -0.988 114.705 115.700 -0.010 0.000 2.543 176 S HA 0.757 5.246 4.470 0.032 0.000 0.274 176 S C -1.144 173.440 174.600 -0.026 0.000 1.149 176 S CA -0.384 57.803 58.200 -0.021 0.000 0.866 176 S CB 2.292 65.487 63.200 -0.009 0.000 1.111 176 S HN 0.079 nan 8.310 nan 0.000 0.457 177 A N 1.838 124.632 122.820 -0.043 0.000 2.429 177 A HA 0.879 5.218 4.320 0.032 0.000 0.289 177 A C -0.200 177.354 177.584 -0.051 0.000 1.043 177 A CA -0.280 51.723 52.037 -0.057 0.000 0.722 177 A CB 1.210 20.157 19.000 -0.087 0.000 1.243 177 A HN 1.856 nan 8.150 nan 0.000 0.415 178 T N -0.268 114.256 114.554 -0.051 0.000 2.906 178 T HA 0.768 5.137 4.350 0.032 0.000 0.295 178 T C -0.897 173.773 174.700 -0.051 0.000 1.075 178 T CA -0.702 61.376 62.100 -0.038 0.000 1.005 178 T CB 1.735 70.591 68.868 -0.020 0.000 1.136 178 T HN 0.981 nan 8.240 nan 0.000 0.498 179 Q N 0.613 120.400 119.800 -0.022 0.000 2.290 179 Q HA 0.607 4.966 4.340 0.032 0.000 0.269 179 Q C -1.562 174.450 176.000 0.019 0.000 1.016 179 Q CA -0.859 54.943 55.803 -0.001 0.000 0.754 179 Q CB 1.777 30.554 28.738 0.065 0.000 1.247 179 Q HN 0.620 nan 8.270 nan 0.000 0.451 180 T N 2.186 116.753 114.554 0.021 0.000 2.879 180 T HA 0.354 4.723 4.350 0.032 0.000 0.290 180 T C -0.632 174.088 174.700 0.034 0.000 0.993 180 T CA -0.700 61.414 62.100 0.023 0.000 0.975 180 T CB 1.534 70.412 68.868 0.016 0.000 0.981 180 T HN 0.556 nan 8.240 nan 0.000 0.439 181 R N 2.819 123.339 120.500 0.033 0.000 2.484 181 R HA 0.165 4.524 4.340 0.032 0.000 0.293 181 R C -0.442 175.877 176.300 0.031 0.000 1.023 181 R CA 0.325 56.446 56.100 0.035 0.000 1.037 181 R CB 0.368 30.686 30.300 0.030 0.000 0.951 181 R HN 0.622 nan 8.270 nan 0.000 0.418 182 Q N 2.627 122.448 119.800 0.035 0.000 2.375 182 Q HA 0.428 4.787 4.340 0.032 0.000 0.271 182 Q C -1.338 174.672 176.000 0.017 0.000 1.074 182 Q CA -1.070 54.751 55.803 0.029 0.000 0.808 182 Q CB 3.050 31.811 28.738 0.038 0.000 1.327 182 Q HN 0.352 nan 8.270 nan 0.000 0.441 183 V N 2.802 122.717 119.914 0.002 0.000 2.448 183 V HA 0.333 4.472 4.120 0.032 0.000 0.295 183 V C -0.488 175.570 176.094 -0.060 0.000 1.025 183 V CA -0.751 61.524 62.300 -0.043 0.000 0.859 183 V CB 1.520 33.327 31.823 -0.027 0.000 0.988 183 V HN 0.672 nan 8.190 nan 0.000 0.431 184 Q N 3.090 122.794 119.800 -0.160 0.000 2.348 184 Q HA 0.645 5.003 4.340 0.032 0.000 0.271 184 Q C -1.445 174.312 176.000 -0.404 0.000 1.067 184 Q CA -0.856 54.811 55.803 -0.226 0.000 0.839 184 Q CB 2.766 31.305 28.738 -0.331 0.000 1.354 184 Q HN 0.782 nan 8.270 nan 0.000 0.447 185 H N 0.331 119.223 119.070 -0.297 0.000 2.547 185 H HA 0.437 5.011 4.556 0.032 0.000 0.342 185 H C -1.207 173.996 175.328 -0.208 0.000 1.048 185 H CA -0.302 55.612 56.048 -0.222 0.000 1.204 185 H CB 0.934 30.642 29.762 -0.091 0.000 1.493 185 H HN 0.416 nan 8.280 nan 0.000 0.511 186 Y N 0.240 120.620 120.300 0.133 0.000 2.387 186 Y HA 0.137 4.706 4.550 0.031 0.000 0.330 186 Y C 1.693 177.630 175.900 0.062 0.000 1.133 186 Y CA -0.782 57.347 58.100 0.048 0.000 1.152 186 Y CB 1.638 40.067 38.460 -0.051 0.000 1.215 186 Y HN 0.736 nan 8.280 nan 0.000 0.466 187 S N -0.389 115.433 115.700 0.203 0.000 2.402 187 S HA -0.211 4.278 4.470 0.032 0.000 0.229 187 S C 2.058 176.718 174.600 0.098 0.000 1.021 187 S CA 0.955 59.226 58.200 0.118 0.000 0.974 187 S CB -1.218 62.029 63.200 0.077 0.000 0.800 187 S HN 0.943 nan 8.310 nan 0.000 0.484 188 C N 1.772 121.128 119.300 0.093 0.000 2.367 188 C HA 0.029 4.508 4.460 0.032 0.000 0.276 188 C C 1.349 176.395 174.990 0.093 0.000 1.195 188 C CA -0.323 58.735 59.018 0.066 0.000 1.756 188 C CB -1.982 25.775 27.740 0.029 0.000 2.046 188 C HN 0.695 nan 8.230 nan 0.000 0.453 189 C N 0.377 119.764 119.300 0.144 0.000 2.712 189 C HA 0.532 5.011 4.460 0.032 0.000 0.308 189 C C -0.980 174.110 174.990 0.168 0.000 1.201 189 C CA -0.632 58.480 59.018 0.156 0.000 1.554 189 C CB 1.394 29.253 27.740 0.198 0.000 2.117 189 C HN 0.428 nan 8.230 nan 0.000 0.480 190 P HA -0.069 nan 4.420 nan 0.000 0.223 190 P C 0.204 177.575 177.300 0.120 0.000 1.151 190 P CA 1.426 64.629 63.100 0.171 0.000 0.787 190 P CB 0.191 32.013 31.700 0.202 0.000 0.788 191 E N 1.739 121.920 120.200 -0.032 0.000 2.231 191 E HA 0.328 4.697 4.350 0.032 0.000 0.277 191 E C -2.675 173.507 176.600 -0.696 0.000 0.999 191 E CA -2.878 53.160 56.400 -0.602 0.000 0.827 191 E CB 0.976 30.352 29.700 -0.539 0.000 1.101 191 E HN 0.110 nan 8.360 nan 0.000 0.393 192 P HA 0.257 nan 4.420 nan 0.000 0.279 192 P C -1.252 175.546 177.300 -0.837 0.000 1.252 192 P CA -0.454 62.082 63.100 -0.940 0.000 0.811 192 P CB 0.436 31.637 31.700 -0.833 0.000 1.035 193 Y N 0.520 120.533 120.300 -0.478 0.000 2.376 193 Y HA 0.413 4.983 4.550 0.033 0.000 0.340 193 Y C 0.420 176.217 175.900 -0.172 0.000 0.965 193 Y CA -0.891 57.057 58.100 -0.253 0.000 1.078 193 Y CB 1.714 40.058 38.460 -0.193 0.000 1.193 193 Y HN 0.095 nan 8.280 nan 0.000 0.452 194 I N 3.006 123.611 120.570 0.057 0.000 2.493 194 I HA 0.412 4.601 4.170 0.032 0.000 0.298 194 I C -0.759 175.440 176.117 0.136 0.000 0.998 194 I CA -0.951 60.382 61.300 0.055 0.000 1.137 194 I CB 1.549 39.563 38.000 0.024 0.000 1.310 194 I HN 0.735 nan 8.210 nan 0.000 0.445 195 D N 3.120 123.583 120.400 0.105 0.000 2.596 195 D HA 0.543 5.202 4.640 0.032 0.000 0.234 195 D C -1.322 175.018 176.300 0.067 0.000 1.181 195 D CA -0.610 53.440 54.000 0.083 0.000 0.856 195 D CB 2.047 42.897 40.800 0.084 0.000 1.498 195 D HN 0.115 nan 8.370 nan 0.000 0.446 196 V N 1.432 121.395 119.914 0.081 0.000 2.347 196 V HA 0.385 4.524 4.120 0.032 0.000 0.280 196 V C -0.361 175.798 176.094 0.109 0.000 1.021 196 V CA -0.812 61.550 62.300 0.104 0.000 0.847 196 V CB 0.963 32.872 31.823 0.142 0.000 0.990 196 V HN 0.615 nan 8.190 nan 0.000 0.444 197 N N 4.506 123.240 118.700 0.058 0.000 2.406 197 N HA 0.206 4.965 4.740 0.032 0.000 0.251 197 N C -0.737 174.761 175.510 -0.019 0.000 1.069 197 N CA -0.398 52.667 53.050 0.025 0.000 0.947 197 N CB 1.010 39.509 38.487 0.021 0.000 1.111 197 N HN 0.551 nan 8.380 nan 0.000 0.497 198 L N 5.396 126.575 121.223 -0.073 0.000 2.342 198 L HA 0.337 4.696 4.340 0.032 0.000 0.285 198 L C -1.020 175.760 176.870 -0.149 0.000 1.095 198 L CA -0.176 54.531 54.840 -0.221 0.000 0.843 198 L CB 0.415 42.194 42.059 -0.467 0.000 1.201 198 L HN 0.265 nan 8.230 nan 0.000 0.445 199 V N 6.232 126.089 119.914 -0.095 0.000 2.384 199 V HA 0.501 4.640 4.120 0.032 0.000 0.287 199 V C -0.357 175.727 176.094 -0.017 0.000 1.020 199 V CA -0.641 61.641 62.300 -0.030 0.000 0.850 199 V CB 1.701 33.521 31.823 -0.005 0.000 0.987 199 V HN 0.448 nan 8.190 nan 0.000 0.436 200 V N 4.970 124.911 119.914 0.045 0.000 2.483 200 V HA 0.480 4.619 4.120 0.032 0.000 0.297 200 V C -0.158 176.072 176.094 0.227 0.000 1.027 200 V CA -0.904 61.450 62.300 0.091 0.000 0.855 200 V CB 1.787 33.650 31.823 0.067 0.000 0.995 200 V HN 0.840 nan 8.190 nan 0.000 0.424 201 K N 5.502 126.001 120.400 0.166 0.000 2.235 201 K HA 0.753 5.092 4.320 0.032 0.000 0.266 201 K C -1.247 175.489 176.600 0.225 0.000 0.980 201 K CA -0.410 55.960 56.287 0.138 0.000 0.849 201 K CB 1.256 33.776 32.500 0.033 0.000 1.098 201 K HN 0.645 nan 8.250 nan 0.000 0.445 202 F N 1.230 121.172 119.950 -0.014 0.000 2.685 202 F HA 0.635 5.181 4.527 0.032 0.000 0.315 202 F C -1.167 174.655 175.800 0.036 0.000 1.126 202 F CA -1.270 56.732 58.000 0.004 0.000 0.950 202 F CB 1.096 40.103 39.000 0.011 0.000 1.360 202 F HN 0.536 nan 8.300 nan 0.000 0.469 203 R N -0.031 120.593 120.500 0.207 0.000 2.781 203 R HA 0.470 4.829 4.340 0.032 0.000 0.269 203 R C -1.618 174.900 176.300 0.365 0.000 1.025 203 R CA -1.022 55.159 56.100 0.136 0.000 0.914 203 R CB 1.614 31.944 30.300 0.049 0.000 1.236 203 R HN 0.792 nan 8.270 nan 0.000 0.465 204 E N 1.688 122.068 120.200 0.300 0.000 2.366 204 E HA 0.000 4.369 4.350 0.032 0.000 0.266 204 E C -0.020 176.632 176.600 0.087 0.000 1.015 204 E CA -0.130 56.397 56.400 0.212 0.000 0.906 204 E CB 0.726 30.505 29.700 0.132 0.000 0.979 204 E HN 0.375 nan 8.360 nan 0.000 0.443 205 R N 0.000 120.512 120.500 0.020 0.000 2.786 205 R HA 0.000 4.359 4.340 0.032 0.000 0.208 205 R CA 0.000 56.103 56.100 0.005 0.000 0.921 205 R CB 0.000 30.270 30.300 -0.051 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535