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 2w8e_1_C 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 RQVQHXXXXP 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 0.000 175.979 176.000 -0.035 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.022 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 2 A N 2.008 124.813 122.820 -0.025 0.000 1.898 2 A HA -0.112 4.208 4.320 0.000 0.000 0.216 2 A C 1.878 179.444 177.584 -0.030 0.000 1.181 2 A CA 1.795 53.815 52.037 -0.027 0.000 0.620 2 A CB -0.547 18.441 19.000 -0.020 0.000 0.819 2 A HN 0.357 nan 8.150 nan 0.000 0.442 3 N N -0.232 118.456 118.700 -0.020 0.000 2.142 3 N HA -0.111 4.630 4.740 0.000 0.000 0.186 3 N C 1.608 177.092 175.510 -0.044 0.000 1.023 3 N CA 1.332 54.383 53.050 0.002 0.000 0.852 3 N CB -0.506 37.997 38.487 0.027 0.000 0.998 3 N HN 0.377 nan 8.380 nan 0.000 0.424 4 L N 1.356 122.517 121.223 -0.103 0.000 2.017 4 L HA 0.003 4.343 4.340 0.000 0.000 0.208 4 L C 2.179 178.887 176.870 -0.270 0.000 1.073 4 L CA 1.402 56.102 54.840 -0.232 0.000 0.745 4 L CB -0.640 41.314 42.059 -0.174 0.000 0.894 4 L HN 0.109 nan 8.230 nan 0.000 0.432 5 M N -1.231 118.276 119.600 -0.156 0.000 2.149 5 M HA -0.251 4.229 4.480 0.000 0.000 0.261 5 M C 2.381 178.599 176.300 -0.137 0.000 1.064 5 M CA 1.677 56.898 55.300 -0.132 0.000 1.102 5 M CB -0.328 32.229 32.600 -0.072 0.000 1.369 5 M HN 0.205 nan 8.290 nan 0.000 0.408 6 R N -0.066 120.378 120.500 -0.092 0.000 2.081 6 R HA -0.155 4.185 4.340 0.000 0.000 0.235 6 R C 2.145 178.387 176.300 -0.095 0.000 1.131 6 R CA 1.203 57.287 56.100 -0.027 0.000 0.960 6 R CB -0.535 29.811 30.300 0.075 0.000 0.856 6 R HN 0.249 nan 8.270 nan 0.000 0.436 7 L N 1.583 122.611 121.223 -0.324 0.000 2.017 7 L HA -0.159 4.181 4.340 0.000 0.000 0.208 7 L C 1.705 178.068 176.870 -0.845 0.000 1.073 7 L CA 1.865 56.173 54.840 -0.887 0.000 0.745 7 L CB -0.241 41.068 42.059 -1.250 0.000 0.894 7 L HN -0.032 nan 8.230 nan 0.000 0.432 8 K N -1.113 118.843 120.400 -0.739 0.000 2.057 8 K HA -0.145 4.175 4.320 0.000 0.000 0.207 8 K C 2.337 178.713 176.600 -0.374 0.000 1.049 8 K CA 1.426 57.316 56.287 -0.662 0.000 0.931 8 K CB -0.371 31.917 32.500 -0.353 0.000 0.714 8 K HN 0.381 nan 8.250 nan 0.000 0.440 9 S N 1.290 116.856 115.700 -0.223 0.000 2.356 9 S HA -0.171 4.299 4.470 0.000 0.000 0.223 9 S C 1.428 175.960 174.600 -0.113 0.000 1.032 9 S CA 1.671 59.811 58.200 -0.099 0.000 1.005 9 S CB -0.227 62.936 63.200 -0.061 0.000 0.867 9 S HN 0.188 nan 8.310 nan 0.000 0.449 10 D N 1.168 121.469 120.400 -0.165 0.000 2.117 10 D HA -0.017 4.623 4.640 0.000 0.000 0.198 10 D C 1.939 178.131 176.300 -0.180 0.000 0.982 10 D CA 0.888 54.820 54.000 -0.114 0.000 0.828 10 D CB -0.395 40.389 40.800 -0.025 0.000 0.967 10 D HN 0.378 nan 8.370 nan 0.000 0.464 11 L N -0.816 120.159 121.223 -0.414 0.000 2.109 11 L HA -0.092 4.248 4.340 0.000 0.000 0.207 11 L C 1.562 178.269 176.870 -0.271 0.000 1.086 11 L CA 0.813 55.361 54.840 -0.488 0.000 0.760 11 L CB -0.057 41.413 42.059 -0.982 0.000 0.910 11 L HN 0.001 nan 8.230 nan 0.000 0.437 12 F N -1.806 118.136 119.950 -0.013 0.000 2.740 12 F HA 0.156 4.683 4.527 0.000 0.000 0.304 12 F C 1.481 177.292 175.800 0.018 0.000 1.098 12 F CA -0.200 57.811 58.000 0.019 0.000 1.258 12 F CB -0.212 38.794 39.000 0.011 0.000 1.061 12 F HN -0.010 nan 8.300 nan 0.000 0.598 13 N N -0.067 118.723 118.700 0.151 0.000 2.214 13 N HA 0.165 4.905 4.740 0.000 0.000 0.214 13 N C 1.356 176.907 175.510 0.067 0.000 1.132 13 N CA 0.129 53.239 53.050 0.099 0.000 0.856 13 N CB 0.319 38.846 38.487 0.066 0.000 1.020 13 N HN 0.263 nan 8.380 nan 0.000 0.509 14 R N -0.918 119.622 120.500 0.067 0.000 2.225 14 R HA 0.327 4.667 4.340 0.000 0.000 0.194 14 R C 0.009 176.345 176.300 0.061 0.000 0.949 14 R CA 0.285 56.416 56.100 0.052 0.000 1.088 14 R CB 0.525 30.848 30.300 0.039 0.000 1.106 14 R HN -0.115 nan 8.270 nan 0.000 0.566 15 S N 0.636 116.384 115.700 0.080 0.000 2.599 15 S HA 0.496 4.966 4.470 0.000 0.000 0.287 15 S C -2.537 172.124 174.600 0.101 0.000 1.105 15 S CA -1.181 57.068 58.200 0.082 0.000 0.899 15 S CB 2.144 65.395 63.200 0.084 0.000 1.100 15 S HN -0.076 nan 8.310 nan 0.000 0.482 16 P HA 0.109 nan 4.420 nan 0.000 0.269 16 P C -0.239 177.141 177.300 0.134 0.000 1.217 16 P CA -0.255 62.903 63.100 0.095 0.000 0.783 16 P CB 0.308 32.048 31.700 0.068 0.000 0.898 17 M N 1.777 121.466 119.600 0.149 0.000 2.250 17 M HA 0.039 4.519 4.480 0.000 0.000 0.325 17 M C -0.133 176.291 176.300 0.207 0.000 1.084 17 M CA -0.359 55.066 55.300 0.208 0.000 1.161 17 M CB 0.089 32.807 32.600 0.197 0.000 1.481 17 M HN 0.317 nan 8.290 nan 0.000 0.449 18 Y N 6.535 126.907 120.300 0.119 0.000 2.802 18 Y HA 0.047 4.597 4.550 0.000 0.000 0.333 18 Y C -1.725 174.152 175.900 -0.038 0.000 1.244 18 Y CA -1.109 56.999 58.100 0.012 0.000 1.558 18 Y CB 0.133 38.585 38.460 -0.013 0.000 1.233 18 Y HN 0.445 nan 8.280 nan 0.000 0.547 19 P HA 0.171 nan 4.420 nan 0.000 0.245 19 P C 0.225 177.162 177.300 -0.604 0.000 1.212 19 P CA 1.162 64.035 63.100 -0.378 0.000 0.774 19 P CB -0.117 31.436 31.700 -0.246 0.000 0.999 20 G N 1.221 109.085 108.800 -1.560 0.000 2.699 20 G HA2 -0.097 3.864 3.960 0.000 0.000 0.686 20 G HA3 -0.097 3.864 3.960 0.000 0.000 0.686 20 G C -3.161 171.093 174.900 -1.076 0.000 1.301 20 G CA -0.763 43.470 45.100 -1.445 0.000 0.816 20 G HN 0.074 nan 8.290 nan 0.000 0.595 21 P HA 0.522 nan 4.420 nan 0.000 0.276 21 P C 0.258 177.482 177.300 -0.126 0.000 1.252 21 P CA 0.486 63.380 63.100 -0.342 0.000 0.802 21 P CB 1.364 32.870 31.700 -0.323 0.000 1.035 22 T N -3.672 110.848 114.554 -0.057 0.000 2.838 22 T HA 0.327 4.677 4.350 0.000 0.000 0.292 22 T C 1.026 175.735 174.700 0.015 0.000 1.113 22 T CA -0.837 61.269 62.100 0.011 0.000 1.008 22 T CB 1.622 70.480 68.868 -0.016 0.000 1.259 22 T HN 0.339 nan 8.240 nan 0.000 0.520 23 K N -0.098 120.312 120.400 0.017 0.000 2.152 23 K HA -0.156 4.165 4.320 0.000 0.000 0.206 23 K C 0.989 177.549 176.600 -0.068 0.000 1.048 23 K CA 1.889 58.158 56.287 -0.029 0.000 0.933 23 K CB -0.244 32.195 32.500 -0.101 0.000 0.721 23 K HN 0.532 nan 8.250 nan 0.000 0.447 24 D N 0.392 120.761 120.400 -0.052 0.000 2.249 24 D HA -0.031 4.609 4.640 0.000 0.000 0.205 24 D C -0.115 176.169 176.300 -0.028 0.000 0.962 24 D CA 0.881 54.852 54.000 -0.048 0.000 0.860 24 D CB 0.279 41.054 40.800 -0.040 0.000 0.955 24 D HN 0.169 nan 8.370 nan 0.000 0.505 25 D N 1.196 121.584 120.400 -0.019 0.000 2.502 25 D HA 0.163 4.804 4.640 0.000 0.000 0.301 25 D C -2.416 173.881 176.300 -0.005 0.000 1.202 25 D CA -1.184 52.812 54.000 -0.006 0.000 0.878 25 D CB 2.128 42.930 40.800 0.003 0.000 1.062 25 D HN 0.118 nan 8.370 nan 0.000 0.499 26 P HA 0.241 nan 4.420 nan 0.000 0.274 26 P C -0.470 176.827 177.300 -0.005 0.000 1.256 26 P CA -0.713 62.389 63.100 0.003 0.000 0.795 26 P CB 1.606 33.328 31.700 0.036 0.000 1.038 27 L N 0.411 121.621 121.223 -0.021 0.000 2.408 27 L HA 0.462 4.803 4.340 0.000 0.000 0.268 27 L C -0.596 176.290 176.870 0.027 0.000 0.986 27 L CA -0.130 54.703 54.840 -0.012 0.000 0.820 27 L CB 1.950 43.962 42.059 -0.079 0.000 1.303 27 L HN 0.267 nan 8.230 nan 0.000 0.411 28 T N 3.733 118.324 114.554 0.061 0.000 2.767 28 T HA 0.583 4.934 4.350 0.000 0.000 0.288 28 T C -0.499 174.284 174.700 0.139 0.000 0.963 28 T CA -0.373 61.776 62.100 0.082 0.000 1.019 28 T CB 1.140 70.048 68.868 0.067 0.000 0.923 28 T HN 0.330 nan 8.240 nan 0.000 0.468 29 V N 4.043 124.037 119.914 0.134 0.000 2.398 29 V HA 0.393 4.513 4.120 0.000 0.000 0.286 29 V C 0.489 176.661 176.094 0.130 0.000 1.026 29 V CA -0.751 61.659 62.300 0.182 0.000 0.868 29 V CB 1.602 33.516 31.823 0.152 0.000 0.982 29 V HN 0.937 nan 8.190 nan 0.000 0.443 30 T N 6.851 121.486 114.554 0.134 0.000 2.799 30 T HA 0.672 5.022 4.350 0.000 0.000 0.286 30 T C -0.336 174.385 174.700 0.034 0.000 0.973 30 T CA -0.235 61.906 62.100 0.068 0.000 1.035 30 T CB 0.729 69.625 68.868 0.047 0.000 0.932 30 T HN 0.347 nan 8.240 nan 0.000 0.469 31 L N 2.063 123.272 121.223 -0.023 0.000 2.354 31 L HA 0.882 5.222 4.340 0.000 0.000 0.269 31 L C 0.379 177.146 176.870 -0.170 0.000 1.005 31 L CA -0.891 53.867 54.840 -0.137 0.000 0.819 31 L CB 2.312 44.285 42.059 -0.144 0.000 1.311 31 L HN 0.823 nan 8.230 nan 0.000 0.423 32 G N 0.995 109.592 108.800 -0.338 0.000 2.720 32 G HA2 0.662 4.622 3.960 0.000 0.000 0.295 32 G HA3 0.662 4.622 3.960 0.000 0.000 0.295 32 G C -1.956 172.594 174.900 -0.583 0.000 1.437 32 G CA -0.368 44.566 45.100 -0.277 0.000 0.886 32 G HN 0.217 nan 8.290 nan 0.000 0.509 33 F N 0.276 120.104 119.950 -0.203 0.000 2.508 33 F HA 0.605 5.132 4.527 0.000 0.000 0.325 33 F C 0.511 176.181 175.800 -0.218 0.000 1.090 33 F CA -0.602 57.244 58.000 -0.256 0.000 0.945 33 F CB 3.037 41.806 39.000 -0.385 0.000 1.156 33 F HN 0.235 nan 8.300 nan 0.000 0.463 34 T N 4.500 118.957 114.554 -0.161 0.000 2.842 34 T HA 0.321 4.671 4.350 0.000 0.000 0.308 34 T C -0.812 173.780 174.700 -0.181 0.000 1.041 34 T CA -0.387 61.533 62.100 -0.300 0.000 0.964 34 T CB 0.521 68.907 68.868 -0.803 0.000 0.972 34 T HN 0.298 nan 8.240 nan 0.000 0.460 35 L N 4.286 125.511 121.223 0.004 0.000 2.315 35 L HA 0.312 4.652 4.340 0.000 0.000 0.283 35 L C 1.186 178.182 176.870 0.210 0.000 1.089 35 L CA 0.494 55.420 54.840 0.143 0.000 0.833 35 L CB 0.611 42.761 42.059 0.153 0.000 1.170 35 L HN 0.626 nan 8.230 nan 0.000 0.442 36 Q N 1.963 121.827 119.800 0.107 0.000 2.259 36 Q HA 0.161 4.501 4.340 0.000 0.000 0.201 36 Q C -0.376 175.456 176.000 -0.281 0.000 0.938 36 Q CA 0.549 56.334 55.803 -0.029 0.000 0.872 36 Q CB 0.644 29.362 28.738 -0.034 0.000 0.971 36 Q HN 0.678 nan 8.270 nan 0.000 0.494 37 D N -0.984 119.349 120.400 -0.112 0.000 2.787 37 D HA 0.242 4.882 4.640 0.000 0.000 0.215 37 D C -1.608 174.767 176.300 0.124 0.000 1.246 37 D CA -0.396 53.504 54.000 -0.167 0.000 0.798 37 D CB 1.437 42.171 40.800 -0.110 0.000 1.649 37 D HN -0.053 nan 8.370 nan 0.000 0.507 38 I N 3.855 124.564 120.570 0.231 0.000 2.291 38 I HA 0.140 4.311 4.170 0.000 0.000 0.292 38 I C 1.442 177.668 176.117 0.183 0.000 1.064 38 I CA -0.533 60.828 61.300 0.102 0.000 1.269 38 I CB 1.385 39.298 38.000 -0.145 0.000 1.418 38 I HN 0.275 nan 8.210 nan 0.000 0.485 39 V N 5.115 125.100 119.914 0.118 0.000 2.407 39 V HA -0.022 4.098 4.120 0.000 0.000 0.245 39 V C 0.806 177.011 176.094 0.184 0.000 1.041 39 V CA 1.284 63.663 62.300 0.133 0.000 1.040 39 V CB -0.431 31.432 31.823 0.067 0.000 0.671 39 V HN 0.719 nan 8.190 nan 0.000 0.455 40 K N -0.500 119.973 120.400 0.122 0.000 2.557 40 K HA 0.558 4.878 4.320 0.000 0.000 0.257 40 K C -2.110 174.488 176.600 -0.003 0.000 0.933 40 K CA -0.394 55.958 56.287 0.109 0.000 0.820 40 K CB 2.743 35.283 32.500 0.066 0.000 1.330 40 K HN -0.078 nan 8.250 nan 0.000 0.432 41 V N 2.787 122.714 119.914 0.023 0.000 2.540 41 V HA 0.329 4.449 4.120 0.000 0.000 0.302 41 V C -1.104 175.000 176.094 0.017 0.000 1.035 41 V CA -0.653 61.624 62.300 -0.037 0.000 0.873 41 V CB 1.786 33.570 31.823 -0.066 0.000 0.992 41 V HN 0.754 nan 8.190 nan 0.000 0.428 42 D N 2.584 122.973 120.400 -0.018 0.000 2.461 42 D HA 0.233 4.873 4.640 0.000 0.000 0.240 42 D C 0.986 177.275 176.300 -0.018 0.000 1.094 42 D CA -0.070 53.926 54.000 -0.008 0.000 0.868 42 D CB 1.962 42.752 40.800 -0.016 0.000 1.062 42 D HN 0.555 nan 8.370 nan 0.000 0.530 43 S N 1.361 117.061 115.700 -0.000 0.000 2.527 43 S HA -0.114 4.356 4.470 0.000 0.000 0.222 43 S C 1.752 176.347 174.600 -0.009 0.000 0.985 43 S CA 0.788 58.984 58.200 -0.006 0.000 0.921 43 S CB -0.024 63.181 63.200 0.008 0.000 0.772 43 S HN 0.329 nan 8.310 nan 0.000 0.529 44 S N 1.891 117.587 115.700 -0.006 0.000 2.446 44 S HA -0.053 4.418 4.470 0.000 0.000 0.225 44 S C 1.770 176.361 174.600 -0.014 0.000 1.016 44 S CA 1.038 59.233 58.200 -0.007 0.000 0.943 44 S CB -0.862 62.337 63.200 -0.002 0.000 0.786 44 S HN 0.744 nan 8.310 nan 0.000 0.508 45 T N -2.212 112.329 114.554 -0.021 0.000 3.003 45 T HA 0.293 4.643 4.350 0.000 0.000 0.261 45 T C 0.145 174.818 174.700 -0.045 0.000 1.003 45 T CA -0.100 61.983 62.100 -0.028 0.000 0.917 45 T CB -0.436 68.417 68.868 -0.026 0.000 1.084 45 T HN 0.250 nan 8.240 nan 0.000 0.522 46 N N 2.175 120.843 118.700 -0.055 0.000 2.714 46 N HA -0.129 4.611 4.740 0.000 0.000 0.253 46 N C -0.971 174.460 175.510 -0.132 0.000 1.024 46 N CA 0.818 53.818 53.050 -0.083 0.000 0.726 46 N CB -1.371 37.076 38.487 -0.067 0.000 0.908 46 N HN 0.758 nan 8.380 nan 0.000 0.542 47 E N -0.499 119.621 120.200 -0.133 0.000 2.199 47 E HA 0.633 4.983 4.350 0.000 0.000 0.269 47 E C -0.423 176.046 176.600 -0.219 0.000 0.899 47 E CA -0.836 55.454 56.400 -0.184 0.000 0.772 47 E CB 2.229 31.869 29.700 -0.100 0.000 1.155 47 E HN -0.047 nan 8.360 nan 0.000 0.408 48 V N 2.547 122.228 119.914 -0.388 0.000 2.680 48 V HA 0.299 4.419 4.120 0.000 0.000 0.309 48 V C -1.004 175.029 176.094 -0.102 0.000 1.052 48 V CA -0.890 61.233 62.300 -0.294 0.000 0.908 48 V CB 2.203 33.797 31.823 -0.383 0.000 1.001 48 V HN 0.640 nan 8.190 nan 0.000 0.431 49 D N 3.828 124.231 120.400 0.005 0.000 2.308 49 D HA 0.646 5.286 4.640 0.000 0.000 0.242 49 D C -0.680 175.696 176.300 0.126 0.000 1.059 49 D CA -0.071 53.988 54.000 0.099 0.000 0.830 49 D CB 1.774 42.606 40.800 0.054 0.000 1.161 49 D HN 0.283 nan 8.370 nan 0.000 0.494 50 L N 1.209 122.558 121.223 0.210 0.000 2.334 50 L HA 0.663 5.003 4.340 0.000 0.000 0.273 50 L C -0.487 176.467 176.870 0.140 0.000 1.013 50 L CA -1.245 53.725 54.840 0.217 0.000 0.816 50 L CB 1.991 44.250 42.059 0.334 0.000 1.278 50 L HN -0.019 nan 8.230 nan 0.000 0.431 51 V N 2.547 122.520 119.914 0.098 0.000 2.448 51 V HA 0.554 4.674 4.120 0.000 0.000 0.295 51 V C -1.028 175.103 176.094 0.061 0.000 1.025 51 V CA -0.544 61.735 62.300 -0.035 0.000 0.859 51 V CB 1.353 33.146 31.823 -0.051 0.000 0.988 51 V HN 0.690 nan 8.190 nan 0.000 0.431 52 Y N 3.625 123.949 120.300 0.040 0.000 2.656 52 Y HA 0.801 5.351 4.550 0.000 0.000 0.334 52 Y C -1.286 174.637 175.900 0.038 0.000 1.179 52 Y CA -2.139 55.961 58.100 -0.000 0.000 1.050 52 Y CB 1.249 39.743 38.460 0.056 0.000 1.308 52 Y HN 0.639 nan 8.280 nan 0.000 0.456 53 Y N -0.683 119.733 120.300 0.193 0.000 2.468 53 Y HA 0.735 5.285 4.550 0.000 0.000 0.342 53 Y C -0.623 175.318 175.900 0.069 0.000 1.021 53 Y CA -1.477 56.670 58.100 0.079 0.000 1.079 53 Y CB 2.034 40.462 38.460 -0.053 0.000 1.226 53 Y HN 0.811 nan 8.280 nan 0.000 0.460 54 E N 3.099 123.364 120.200 0.108 0.000 2.114 54 E HA 0.149 4.499 4.350 0.000 0.000 0.266 54 E C -1.250 175.202 176.600 -0.247 0.000 0.896 54 E CA -0.772 55.439 56.400 -0.315 0.000 0.750 54 E CB 1.121 30.637 29.700 -0.307 0.000 1.121 54 E HN 0.842 nan 8.360 nan 0.000 0.413 55 Q N 3.903 123.554 119.800 -0.248 0.000 2.295 55 Q HA 0.117 4.457 4.340 0.000 0.000 0.259 55 Q C -0.961 174.958 176.000 -0.134 0.000 0.976 55 Q CA -0.048 55.674 55.803 -0.135 0.000 0.923 55 Q CB 0.869 29.566 28.738 -0.069 0.000 1.185 55 Q HN 0.546 nan 8.270 nan 0.000 0.410 56 Q N 3.700 123.494 119.800 -0.010 0.000 2.333 56 Q HA 0.533 4.873 4.340 0.000 0.000 0.267 56 Q C -1.142 174.997 176.000 0.230 0.000 1.012 56 Q CA -0.541 55.362 55.803 0.167 0.000 0.824 56 Q CB 2.294 31.243 28.738 0.353 0.000 1.290 56 Q HN 0.490 nan 8.270 nan 0.000 0.449 57 R N 1.753 122.401 120.500 0.247 0.000 2.686 57 R HA 0.687 5.027 4.340 0.000 0.000 0.283 57 R C -1.426 175.092 176.300 0.363 0.000 0.978 57 R CA -0.691 55.492 56.100 0.138 0.000 0.897 57 R CB 1.712 32.016 30.300 0.006 0.000 1.192 57 R HN 0.738 nan 8.270 nan 0.000 0.457 58 W N 0.377 121.697 121.300 0.033 0.000 2.959 58 W HA 0.575 5.235 4.660 0.000 0.000 0.358 58 W C -1.935 174.572 176.519 -0.020 0.000 1.228 58 W CA -1.061 56.300 57.345 0.026 0.000 1.183 58 W CB 1.115 30.634 29.460 0.097 0.000 1.467 58 W HN 0.323 nan 8.180 nan 0.000 0.578 59 K N 1.926 122.394 120.400 0.114 0.000 2.507 59 K HA 0.622 4.942 4.320 0.000 0.000 0.251 59 K C -1.823 174.768 176.600 -0.015 0.000 0.943 59 K CA -0.624 55.636 56.287 -0.046 0.000 0.794 59 K CB 1.484 33.944 32.500 -0.067 0.000 1.188 59 K HN 0.706 nan 8.250 nan 0.000 0.428 60 L N 3.880 125.059 121.223 -0.073 0.000 2.341 60 L HA 0.340 4.681 4.340 0.000 0.000 0.278 60 L C 0.876 177.695 176.870 -0.085 0.000 1.005 60 L CA -1.042 53.710 54.840 -0.148 0.000 0.818 60 L CB 1.639 43.564 42.059 -0.223 0.000 1.259 60 L HN 0.677 nan 8.230 nan 0.000 0.418 61 N N 0.827 119.485 118.700 -0.070 0.000 2.149 61 N HA -0.166 4.574 4.740 0.000 0.000 0.188 61 N C 1.803 177.324 175.510 0.019 0.000 1.019 61 N CA 1.703 54.740 53.050 -0.021 0.000 0.857 61 N CB -0.023 38.462 38.487 -0.003 0.000 0.997 61 N HN 0.738 nan 8.380 nan 0.000 0.426 62 S N -0.272 115.445 115.700 0.029 0.000 2.507 62 S HA 0.018 4.488 4.470 0.000 0.000 0.235 62 S C 1.487 176.156 174.600 0.114 0.000 0.988 62 S CA 0.468 58.718 58.200 0.084 0.000 0.944 62 S CB -0.259 63.016 63.200 0.125 0.000 0.762 62 S HN 0.264 nan 8.310 nan 0.000 0.526 63 L N 0.379 121.668 121.223 0.110 0.000 2.769 63 L HA 0.420 4.760 4.340 0.000 0.000 0.240 63 L C 0.397 177.422 176.870 0.258 0.000 1.163 63 L CA -0.208 54.748 54.840 0.194 0.000 0.962 63 L CB -0.172 41.996 42.059 0.183 0.000 1.258 63 L HN 0.253 nan 8.230 nan 0.000 0.513 64 M N 0.495 120.185 119.600 0.150 0.000 2.250 64 M HA 0.271 4.751 4.480 0.000 0.000 0.344 64 M C -0.782 175.694 176.300 0.294 0.000 1.150 64 M CA 0.042 55.395 55.300 0.089 0.000 1.147 64 M CB 0.888 33.494 32.600 0.008 0.000 1.498 64 M HN 0.150 nan 8.290 nan 0.000 0.461 65 W N 1.066 122.406 121.300 0.067 0.000 3.137 65 W HA 0.486 5.146 4.660 0.000 0.000 0.324 65 W C -1.766 174.852 176.519 0.165 0.000 1.253 65 W CA -1.021 56.380 57.345 0.093 0.000 1.183 65 W CB 0.470 29.904 29.460 -0.043 0.000 1.424 65 W HN 0.419 nan 8.180 nan 0.000 0.566 66 D N 2.747 123.366 120.400 0.365 0.000 2.339 66 D HA 0.298 4.938 4.640 0.000 0.000 0.241 66 D C -1.473 175.053 176.300 0.377 0.000 1.183 66 D CA -2.399 51.730 54.000 0.214 0.000 0.859 66 D CB 1.849 42.749 40.800 0.167 0.000 1.067 66 D HN 0.074 nan 8.370 nan 0.000 0.484 67 P HA -0.151 nan 4.420 nan 0.000 0.217 67 P C 1.004 178.420 177.300 0.194 0.000 1.148 67 P CA 0.947 64.196 63.100 0.248 0.000 0.828 67 P CB 0.228 31.890 31.700 -0.063 0.000 0.783 68 N N -0.356 118.397 118.700 0.088 0.000 2.364 68 N HA -0.155 4.585 4.740 0.000 0.000 0.183 68 N C 1.350 176.860 175.510 -0.000 0.000 1.022 68 N CA 1.034 54.105 53.050 0.035 0.000 0.883 68 N CB -0.357 38.133 38.487 0.005 0.000 0.965 68 N HN 0.193 nan 8.380 nan 0.000 0.438 69 E N -1.610 118.588 120.200 -0.003 0.000 2.481 69 E HA -0.055 4.296 4.350 0.000 0.000 0.195 69 E C -0.287 175.960 176.600 -0.589 0.000 1.047 69 E CA 0.411 56.646 56.400 -0.274 0.000 0.867 69 E CB 0.225 29.723 29.700 -0.337 0.000 0.858 69 E HN 0.519 nan 8.360 nan 0.000 0.513 70 Y N -0.430 119.898 120.300 0.047 0.000 2.614 70 Y HA 0.298 4.848 4.550 0.000 0.000 0.296 70 Y C 0.855 176.762 175.900 0.012 0.000 0.942 70 Y CA -0.356 57.740 58.100 -0.007 0.000 1.111 70 Y CB 1.187 39.601 38.460 -0.077 0.000 1.182 70 Y HN 0.013 nan 8.280 nan 0.000 0.624 71 G N 1.217 110.063 108.800 0.077 0.000 2.225 71 G HA2 -0.392 3.568 3.960 0.000 0.000 0.267 71 G HA3 -0.392 3.568 3.960 0.000 0.000 0.267 71 G C 0.520 175.470 174.900 0.083 0.000 1.024 71 G CA 0.607 45.741 45.100 0.058 0.000 0.784 71 G HN 0.598 nan 8.290 nan 0.000 0.507 72 N N -1.828 116.939 118.700 0.111 0.000 2.714 72 N HA -0.183 4.557 4.740 0.000 0.000 0.250 72 N C 0.675 176.274 175.510 0.148 0.000 1.117 72 N CA 1.502 54.615 53.050 0.104 0.000 0.719 72 N CB -1.183 37.333 38.487 0.047 0.000 1.081 72 N HN 0.780 nan 8.380 nan 0.000 0.557 73 I N 0.931 121.638 120.570 0.229 0.000 2.683 73 I HA -0.058 4.113 4.170 0.000 0.000 0.286 73 I C 1.870 178.270 176.117 0.472 0.000 1.175 73 I CA 0.780 62.256 61.300 0.292 0.000 1.429 73 I CB 0.666 38.803 38.000 0.227 0.000 1.371 73 I HN 0.173 nan 8.210 nan 0.000 0.569 74 T N -0.011 114.764 114.554 0.369 0.000 2.985 74 T HA 0.263 4.613 4.350 0.000 0.000 0.254 74 T C -0.240 174.720 174.700 0.433 0.000 1.021 74 T CA -0.202 62.079 62.100 0.302 0.000 0.957 74 T CB -0.166 68.778 68.868 0.127 0.000 1.047 74 T HN 0.755 nan 8.240 nan 0.000 0.511 75 D N 0.561 121.281 120.400 0.533 0.000 2.683 75 D HA 0.529 5.169 4.640 0.000 0.000 0.246 75 D C -1.032 175.527 176.300 0.433 0.000 1.238 75 D CA -1.100 53.173 54.000 0.455 0.000 0.759 75 D CB 0.560 41.456 40.800 0.159 0.000 1.349 75 D HN 0.298 nan 8.370 nan 0.000 0.426 76 F N -2.505 117.554 119.950 0.181 0.000 2.645 76 F HA 0.824 5.351 4.527 0.000 0.000 0.310 76 F C -1.085 174.754 175.800 0.065 0.000 1.102 76 F CA -1.377 56.666 58.000 0.071 0.000 0.952 76 F CB 1.399 40.385 39.000 -0.024 0.000 1.326 76 F HN 0.148 nan 8.300 nan 0.000 0.456 77 R N 0.854 121.475 120.500 0.201 0.000 2.368 77 R HA 0.724 5.064 4.340 0.000 0.000 0.302 77 R C -0.746 175.702 176.300 0.246 0.000 1.002 77 R CA -0.490 55.675 56.100 0.108 0.000 0.929 77 R CB 1.585 31.936 30.300 0.085 0.000 1.073 77 R HN 0.878 nan 8.270 nan 0.000 0.464 78 T N 0.408 115.052 114.554 0.149 0.000 2.923 78 T HA 0.251 4.601 4.350 0.000 0.000 0.311 78 T C -0.809 173.919 174.700 0.045 0.000 1.183 78 T CA -0.572 61.642 62.100 0.192 0.000 1.020 78 T CB 1.186 70.301 68.868 0.411 0.000 1.165 78 T HN 0.537 nan 8.240 nan 0.000 0.482 79 S N 2.347 118.054 115.700 0.012 0.000 2.642 79 S HA 0.159 4.630 4.470 0.000 0.000 0.308 79 S C 1.717 176.247 174.600 -0.117 0.000 1.255 79 S CA 0.392 58.565 58.200 -0.045 0.000 1.057 79 S CB -0.008 63.161 63.200 -0.051 0.000 0.785 79 S HN 0.922 nan 8.310 nan 0.000 0.500 80 A N 5.220 127.939 122.820 -0.168 0.000 2.024 80 A HA 0.068 4.389 4.320 0.000 0.000 0.220 80 A C 2.389 179.845 177.584 -0.213 0.000 1.164 80 A CA 1.770 53.625 52.037 -0.302 0.000 0.643 80 A CB -1.216 17.452 19.000 -0.554 0.000 0.806 80 A HN 1.337 nan 8.150 nan 0.000 0.451 81 A N -0.111 122.618 122.820 -0.151 0.000 2.070 81 A HA -0.151 4.170 4.320 0.000 0.000 0.220 81 A C 1.528 179.019 177.584 -0.154 0.000 1.159 81 A CA 1.693 53.657 52.037 -0.121 0.000 0.656 81 A CB -0.388 18.561 19.000 -0.086 0.000 0.800 81 A HN 0.456 nan 8.150 nan 0.000 0.453 82 D N -0.493 119.767 120.400 -0.233 0.000 2.347 82 D HA 0.123 4.763 4.640 0.000 0.000 0.215 82 D C 0.813 176.857 176.300 -0.427 0.000 0.976 82 D CA 0.829 54.562 54.000 -0.444 0.000 0.884 82 D CB 0.005 40.376 40.800 -0.714 0.000 0.915 82 D HN 0.741 nan 8.370 nan 0.000 0.526 83 I N -4.590 115.878 120.570 -0.170 0.000 2.934 83 I HA 0.467 4.638 4.170 0.000 0.000 0.306 83 I C -0.772 175.443 176.117 0.162 0.000 1.110 83 I CA -1.498 59.837 61.300 0.058 0.000 1.019 83 I CB 1.862 39.950 38.000 0.147 0.000 1.227 83 I HN -0.251 nan 8.210 nan 0.000 0.434 84 W N 4.373 125.765 121.300 0.153 0.000 2.210 84 W HA 0.486 5.146 4.660 0.001 0.000 0.330 84 W C -0.279 176.294 176.519 0.090 0.000 1.334 84 W CA 0.835 58.267 57.345 0.146 0.000 1.227 84 W CB 0.844 30.486 29.460 0.305 0.000 1.178 84 W HN 0.773 nan 8.180 nan 0.000 0.560 85 T N 5.038 119.028 114.554 -0.940 0.000 2.900 85 T HA 0.558 4.908 4.350 0.000 0.000 0.295 85 T C -2.622 171.000 174.700 -1.798 0.000 1.044 85 T CA -2.133 59.299 62.100 -1.113 0.000 0.995 85 T CB 1.821 70.393 68.868 -0.493 0.000 1.072 85 T HN 0.340 nan 8.240 nan 0.000 0.473 86 P HA 0.237 nan 4.420 nan 0.000 0.274 86 P C -0.450 176.641 177.300 -0.348 0.000 1.231 86 P CA -0.218 62.310 63.100 -0.954 0.000 0.790 86 P CB 0.639 32.015 31.700 -0.540 0.000 0.951 87 D N 2.463 122.828 120.400 -0.060 0.000 3.134 87 D HA 0.067 4.707 4.640 0.000 0.000 0.248 87 D C 0.115 176.534 176.300 0.198 0.000 1.273 87 D CA -0.300 53.757 54.000 0.093 0.000 0.904 87 D CB -0.520 40.402 40.800 0.203 0.000 1.089 87 D HN 0.086 nan 8.370 nan 0.000 0.478 88 I N 1.412 122.071 120.570 0.149 0.000 2.452 88 I HA 0.142 4.312 4.170 0.000 0.000 0.287 88 I C 0.470 176.746 176.117 0.265 0.000 1.079 88 I CA 0.129 61.559 61.300 0.217 0.000 1.387 88 I CB 0.364 38.460 38.000 0.160 0.000 1.404 88 I HN 0.017 nan 8.210 nan 0.000 0.522 89 T N 4.750 119.497 114.554 0.323 0.000 2.900 89 T HA 0.633 4.983 4.350 0.000 0.000 0.295 89 T C 0.013 174.808 174.700 0.158 0.000 1.044 89 T CA -0.645 61.620 62.100 0.274 0.000 0.995 89 T CB 2.113 71.165 68.868 0.307 0.000 1.072 89 T HN 0.669 nan 8.240 nan 0.000 0.473 90 A N 1.264 124.060 122.820 -0.041 0.000 2.440 90 A HA 0.462 4.782 4.320 0.000 0.000 0.251 90 A C 0.119 177.691 177.584 -0.020 0.000 1.089 90 A CA -0.179 51.556 52.037 -0.503 0.000 0.779 90 A CB -0.096 18.552 19.000 -0.587 0.000 1.022 90 A HN 0.891 nan 8.150 nan 0.000 0.492 91 Y N 1.303 121.525 120.300 -0.129 0.000 2.523 91 Y HA 0.050 4.600 4.550 0.000 0.000 0.279 91 Y C 1.767 177.695 175.900 0.046 0.000 1.139 91 Y CA 0.659 58.806 58.100 0.078 0.000 1.296 91 Y CB -0.093 38.410 38.460 0.072 0.000 1.045 91 Y HN 0.719 nan 8.280 nan 0.000 0.538 92 S N -1.694 114.074 115.700 0.114 0.000 2.902 92 S HA 0.202 4.672 4.470 0.000 0.000 0.250 92 S C 0.226 174.897 174.600 0.118 0.000 1.046 92 S CA -0.493 57.776 58.200 0.115 0.000 1.069 92 S CB -0.579 62.698 63.200 0.129 0.000 0.967 92 S HN 0.141 nan 8.310 nan 0.000 0.530 93 S N 1.483 117.229 115.700 0.076 0.000 2.579 93 S HA 0.364 4.835 4.470 0.000 0.000 0.275 93 S C 0.997 175.634 174.600 0.061 0.000 1.345 93 S CA 0.348 58.600 58.200 0.086 0.000 1.031 93 S CB 0.918 64.144 63.200 0.044 0.000 0.892 93 S HN 0.623 nan 8.310 nan 0.000 0.529 94 T N -0.862 113.726 114.554 0.057 0.000 3.044 94 T HA 0.405 4.755 4.350 0.000 0.000 0.260 94 T C 0.378 175.086 174.700 0.015 0.000 1.019 94 T CA -0.506 61.609 62.100 0.026 0.000 0.921 94 T CB -0.145 68.729 68.868 0.011 0.000 1.053 94 T HN 0.691 nan 8.240 nan 0.000 0.533 95 R N 0.818 121.331 120.500 0.021 0.000 2.739 95 R HA 0.573 4.913 4.340 0.000 0.000 0.271 95 R C -3.171 173.133 176.300 0.007 0.000 1.010 95 R CA -2.050 54.056 56.100 0.010 0.000 0.897 95 R CB 1.131 31.440 30.300 0.015 0.000 1.236 95 R HN 0.039 nan 8.270 nan 0.000 0.466 96 P HA 0.047 nan 4.420 nan 0.000 0.268 96 P C -0.514 176.790 177.300 0.007 0.000 1.204 96 P CA -0.379 62.714 63.100 -0.010 0.000 0.768 96 P CB 0.522 32.211 31.700 -0.019 0.000 0.842 97 V N 3.962 123.887 119.914 0.017 0.000 2.694 97 V HA -0.078 4.042 4.120 0.000 0.000 0.306 97 V C 0.760 176.857 176.094 0.005 0.000 1.054 97 V CA 0.572 62.890 62.300 0.030 0.000 1.161 97 V CB -0.144 31.716 31.823 0.061 0.000 0.916 97 V HN 0.519 nan 8.190 nan 0.000 0.490 98 Q N 3.197 122.991 119.800 -0.010 0.000 2.278 98 Q HA 0.457 4.798 4.340 0.000 0.000 0.257 98 Q C -0.837 175.139 176.000 -0.039 0.000 0.928 98 Q CA -0.588 55.202 55.803 -0.021 0.000 0.932 98 Q CB 2.067 30.791 28.738 -0.024 0.000 1.221 98 Q HN 0.586 nan 8.270 nan 0.000 0.434 99 V N 4.861 124.759 119.914 -0.027 0.000 2.432 99 V HA 0.109 4.229 4.120 0.000 0.000 0.275 99 V C 0.698 176.769 176.094 -0.038 0.000 1.043 99 V CA 0.071 62.352 62.300 -0.031 0.000 0.925 99 V CB 0.948 32.771 31.823 -0.000 0.000 0.985 99 V HN 0.772 nan 8.190 nan 0.000 0.466 100 L N 3.933 125.123 121.223 -0.056 0.000 2.766 100 L HA 0.277 4.617 4.340 0.000 0.000 0.242 100 L C 0.687 177.528 176.870 -0.050 0.000 1.136 100 L CA 0.165 54.973 54.840 -0.054 0.000 0.933 100 L CB 0.440 42.460 42.059 -0.066 0.000 1.241 100 L HN 0.752 nan 8.230 nan 0.000 0.522 101 S N -0.961 114.710 115.700 -0.049 0.000 2.570 101 S HA 0.677 5.148 4.470 0.000 0.000 0.286 101 S C -2.918 171.675 174.600 -0.011 0.000 1.099 101 S CA -1.541 56.629 58.200 -0.050 0.000 0.913 101 S CB 1.988 65.130 63.200 -0.097 0.000 1.085 101 S HN -0.216 nan 8.310 nan 0.000 0.480 102 P HA 0.162 nan 4.420 nan 0.000 0.268 102 P C -0.867 176.496 177.300 0.104 0.000 1.205 102 P CA -0.114 63.008 63.100 0.036 0.000 0.771 102 P CB 0.267 31.980 31.700 0.022 0.000 0.858 103 Q N 2.955 122.831 119.800 0.126 0.000 2.681 103 Q HA 0.361 4.701 4.340 0.000 0.000 0.222 103 Q C -0.029 176.049 176.000 0.131 0.000 1.258 103 Q CA 0.161 56.107 55.803 0.238 0.000 1.014 103 Q CB -0.187 28.665 28.738 0.189 0.000 1.384 103 Q HN 0.502 nan 8.270 nan 0.000 0.570 104 I N 0.358 121.040 120.570 0.188 0.000 2.545 104 I HA 0.685 4.855 4.170 0.000 0.000 0.292 104 I C -0.355 175.856 176.117 0.156 0.000 1.040 104 I CA -1.066 60.290 61.300 0.093 0.000 1.068 104 I CB 2.100 40.141 38.000 0.068 0.000 1.251 104 I HN 0.269 nan 8.210 nan 0.000 0.424 105 A N 5.198 128.039 122.820 0.035 0.000 2.387 105 A HA 0.899 5.219 4.320 0.000 0.000 0.303 105 A C -0.998 176.549 177.584 -0.061 0.000 1.145 105 A CA -0.612 51.444 52.037 0.032 0.000 0.801 105 A CB 1.799 20.734 19.000 -0.109 0.000 1.342 105 A HN 0.406 nan 8.150 nan 0.000 0.440 106 V N 1.080 120.929 119.914 -0.108 0.000 2.384 106 V HA 0.453 4.574 4.120 0.000 0.000 0.287 106 V C -0.479 175.446 176.094 -0.282 0.000 1.020 106 V CA -0.484 61.711 62.300 -0.176 0.000 0.850 106 V CB 1.180 32.938 31.823 -0.108 0.000 0.987 106 V HN 0.597 nan 8.190 nan 0.000 0.436 107 V N 4.030 123.679 119.914 -0.442 0.000 2.435 107 V HA 0.521 4.641 4.120 0.000 0.000 0.290 107 V C 0.378 176.361 176.094 -0.185 0.000 1.030 107 V CA -0.230 61.825 62.300 -0.409 0.000 0.881 107 V CB 1.808 33.271 31.823 -0.600 0.000 0.983 107 V HN 0.929 nan 8.190 nan 0.000 0.445 108 T N 2.326 116.786 114.554 -0.157 0.000 2.945 108 T HA 0.303 4.653 4.350 0.000 0.000 0.286 108 T C 1.057 175.388 174.700 -0.615 0.000 1.025 108 T CA -0.134 61.841 62.100 -0.208 0.000 1.039 108 T CB 1.153 69.870 68.868 -0.251 0.000 1.068 108 T HN 0.993 nan 8.240 nan 0.000 0.497 109 H N 0.450 118.891 119.070 -1.048 0.000 2.543 109 H HA -0.040 4.516 4.556 0.000 0.000 0.286 109 H C 1.218 175.996 175.328 -0.915 0.000 1.037 109 H CA 1.535 56.417 56.048 -1.943 0.000 1.250 109 H CB -0.145 28.603 29.762 -1.690 0.000 1.373 109 H HN 0.521 nan 8.280 nan 0.000 0.580 110 D N -0.339 119.381 120.400 -1.134 0.000 2.328 110 D HA 0.085 4.725 4.640 0.000 0.000 0.226 110 D C 1.662 177.746 176.300 -0.360 0.000 1.066 110 D CA 0.401 54.021 54.000 -0.633 0.000 0.861 110 D CB -0.476 39.980 40.800 -0.573 0.000 0.912 110 D HN 0.626 nan 8.370 nan 0.000 0.521 111 G N -0.365 108.240 108.800 -0.326 0.000 2.176 111 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 111 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 111 G C 0.286 175.062 174.900 -0.206 0.000 0.979 111 G CA 0.206 45.205 45.100 -0.168 0.000 0.641 111 G HN 0.414 nan 8.290 nan 0.000 0.530 112 S N -0.329 115.207 115.700 -0.275 0.000 2.549 112 S HA 0.514 4.985 4.470 0.000 0.000 0.279 112 S C 0.392 174.765 174.600 -0.379 0.000 1.321 112 S CA 0.000 58.017 58.200 -0.305 0.000 1.054 112 S CB 2.034 65.071 63.200 -0.272 0.000 0.899 112 S HN 0.787 nan 8.310 nan 0.000 0.497 113 V N 4.501 124.058 119.914 -0.596 0.000 2.540 113 V HA 0.486 4.606 4.120 0.000 0.000 0.302 113 V C -0.282 175.385 176.094 -0.713 0.000 1.035 113 V CA -0.628 61.212 62.300 -0.766 0.000 0.873 113 V CB 1.639 32.701 31.823 -1.268 0.000 0.992 113 V HN 0.903 nan 8.190 nan 0.000 0.428 114 M N 5.709 125.060 119.600 -0.415 0.000 2.243 114 M HA 0.697 5.177 4.480 0.000 0.000 0.324 114 M C -2.072 174.200 176.300 -0.046 0.000 1.031 114 M CA -0.530 54.638 55.300 -0.220 0.000 0.949 114 M CB 1.522 34.040 32.600 -0.137 0.000 1.615 114 M HN 0.657 nan 8.290 nan 0.000 0.430 115 F N 6.796 126.668 119.950 -0.130 0.000 2.557 115 F HA 0.587 5.114 4.527 0.000 0.000 0.316 115 F C -1.734 174.069 175.800 0.006 0.000 1.141 115 F CA -1.099 56.887 58.000 -0.023 0.000 0.922 115 F CB 1.331 40.403 39.000 0.120 0.000 1.194 115 F HN 0.509 nan 8.300 nan 0.000 0.443 116 I N 8.254 128.588 120.570 -0.394 0.000 2.833 116 I HA 0.228 4.398 4.170 0.000 0.000 0.286 116 I C -2.457 173.385 176.117 -0.459 0.000 1.287 116 I CA -1.633 59.455 61.300 -0.353 0.000 1.046 116 I CB 0.913 38.784 38.000 -0.216 0.000 1.612 116 I HN 0.299 nan 8.210 nan 0.000 0.585 117 P HA 0.138 nan 4.420 nan 0.000 0.271 117 P C -0.163 177.039 177.300 -0.164 0.000 1.233 117 P CA 0.035 62.863 63.100 -0.453 0.000 0.764 117 P CB 1.252 32.652 31.700 -0.501 0.000 0.825 118 A N 4.680 127.431 122.820 -0.114 0.000 2.366 118 A HA 0.372 4.692 4.320 0.000 0.000 0.272 118 A C 0.135 177.631 177.584 -0.146 0.000 1.135 118 A CA -0.181 51.827 52.037 -0.048 0.000 0.804 118 A CB 0.225 19.210 19.000 -0.024 0.000 1.064 118 A HN 0.585 nan 8.150 nan 0.000 0.499 119 Q N 0.586 120.199 119.800 -0.312 0.000 2.421 119 Q HA 0.497 4.838 4.340 0.000 0.000 0.280 119 Q C -0.763 174.968 176.000 -0.448 0.000 1.085 119 Q CA -0.808 54.776 55.803 -0.365 0.000 0.807 119 Q CB 2.853 31.356 28.738 -0.392 0.000 1.405 119 Q HN 0.786 nan 8.270 nan 0.000 0.419 120 R N 1.679 122.041 120.500 -0.230 0.000 2.338 120 R HA 0.551 4.891 4.340 0.000 0.000 0.317 120 R C -1.678 174.596 176.300 -0.044 0.000 0.968 120 R CA -0.564 55.454 56.100 -0.136 0.000 0.849 120 R CB 0.750 31.013 30.300 -0.062 0.000 1.128 120 R HN 0.505 nan 8.270 nan 0.000 0.448 121 L N 2.838 124.095 121.223 0.057 0.000 2.362 121 L HA 0.460 4.800 4.340 0.000 0.000 0.275 121 L C -1.196 175.808 176.870 0.223 0.000 0.998 121 L CA -0.009 54.941 54.840 0.182 0.000 0.820 121 L CB 2.400 44.680 42.059 0.368 0.000 1.270 121 L HN 0.550 nan 8.230 nan 0.000 0.415 122 S N 5.267 121.072 115.700 0.176 0.000 2.457 122 S HA 0.749 5.219 4.470 0.000 0.000 0.289 122 S C -0.725 174.013 174.600 0.229 0.000 1.163 122 S CA -0.337 57.958 58.200 0.159 0.000 1.078 122 S CB 0.370 63.608 63.200 0.063 0.000 0.987 122 S HN 0.509 nan 8.310 nan 0.000 0.482 123 F N 0.257 120.209 119.950 0.004 0.000 2.692 123 F HA 0.706 5.233 4.527 0.000 0.000 0.320 123 F C -0.985 174.811 175.800 -0.008 0.000 1.123 123 F CA -1.662 56.330 58.000 -0.013 0.000 0.961 123 F CB 1.043 40.021 39.000 -0.036 0.000 1.383 123 F HN 0.266 nan 8.300 nan 0.000 0.483 124 M N 3.055 122.599 119.600 -0.095 0.000 2.143 124 M HA 0.427 4.908 4.480 0.000 0.000 0.348 124 M C -0.956 175.174 176.300 -0.283 0.000 1.375 124 M CA -0.288 54.912 55.300 -0.167 0.000 1.124 124 M CB 0.819 33.411 32.600 -0.012 0.000 1.669 124 M HN 0.726 nan 8.290 nan 0.000 0.469 125 c N 3.560 121.951 118.600 -0.349 0.000 2.947 125 c HA 0.296 4.866 4.570 0.000 0.000 0.401 125 c C -1.240 172.754 174.090 -0.160 0.000 1.019 125 c CA -0.942 55.218 56.329 -0.281 0.000 1.230 125 c CB 1.245 43.418 42.510 -0.561 0.000 1.644 125 c HN 0.889 nan 8.230 nan 0.000 0.523 126 D N 6.971 127.320 120.400 -0.085 0.000 2.352 126 D HA 0.334 4.974 4.640 0.000 0.000 0.245 126 D C -1.167 175.093 176.300 -0.066 0.000 1.224 126 D CA -1.747 52.214 54.000 -0.064 0.000 0.879 126 D CB 1.462 42.234 40.800 -0.046 0.000 1.057 126 D HN 0.548 nan 8.370 nan 0.000 0.491 127 P HA 0.019 nan 4.420 nan 0.000 0.245 127 P C -0.043 177.202 177.300 -0.091 0.000 1.212 127 P CA -0.110 62.946 63.100 -0.073 0.000 0.774 127 P CB -0.062 31.627 31.700 -0.018 0.000 0.999 128 T N 0.790 115.303 114.554 -0.068 0.000 2.867 128 T HA 0.327 4.677 4.350 0.000 0.000 0.297 128 T C 1.475 176.129 174.700 -0.077 0.000 0.989 128 T CA 1.337 63.404 62.100 -0.055 0.000 1.159 128 T CB -0.103 68.741 68.868 -0.040 0.000 0.928 128 T HN 0.357 nan 8.240 nan 0.000 0.538 129 G N 2.159 110.921 108.800 -0.064 0.000 2.175 129 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 129 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 129 G C 1.052 175.893 174.900 -0.098 0.000 0.982 129 G CA 0.164 45.219 45.100 -0.074 0.000 0.641 129 G HN 0.681 nan 8.290 nan 0.000 0.527 130 V N 1.868 121.718 119.914 -0.106 0.000 2.594 130 V HA -0.001 4.119 4.120 0.000 0.000 0.253 130 V C 1.992 178.100 176.094 0.023 0.000 1.069 130 V CA 2.757 64.998 62.300 -0.099 0.000 1.082 130 V CB -0.158 31.647 31.823 -0.030 0.000 0.680 130 V HN 0.657 nan 8.190 nan 0.000 0.469 131 D N 0.029 120.445 120.400 0.028 0.000 2.538 131 D HA 0.111 4.751 4.640 0.000 0.000 0.234 131 D C 0.477 176.783 176.300 0.010 0.000 1.191 131 D CA 0.559 54.581 54.000 0.037 0.000 0.828 131 D CB -0.228 40.595 40.800 0.038 0.000 0.981 131 D HN 0.570 nan 8.370 nan 0.000 0.490 132 S N -1.872 113.824 115.700 -0.006 0.000 2.709 132 S HA 0.338 4.809 4.470 0.000 0.000 0.302 132 S C 0.821 175.414 174.600 -0.013 0.000 1.127 132 S CA -0.851 57.341 58.200 -0.013 0.000 0.905 132 S CB 2.350 65.535 63.200 -0.025 0.000 1.151 132 S HN -0.012 nan 8.310 nan 0.000 0.510 133 E N 0.137 120.329 120.200 -0.012 0.000 2.152 133 E HA -0.127 4.224 4.350 0.000 0.000 0.192 133 E C 1.235 177.824 176.600 -0.018 0.000 0.983 133 E CA 0.929 57.323 56.400 -0.010 0.000 0.818 133 E CB -0.032 29.663 29.700 -0.008 0.000 0.758 133 E HN 0.678 nan 8.360 nan 0.000 0.467 134 E N 0.162 120.345 120.200 -0.028 0.000 2.106 134 E HA -0.053 4.297 4.350 0.000 0.000 0.192 134 E C 1.364 177.929 176.600 -0.059 0.000 0.984 134 E CA 0.827 57.205 56.400 -0.038 0.000 0.806 134 E CB -0.329 29.347 29.700 -0.040 0.000 0.750 134 E HN 0.356 nan 8.360 nan 0.000 0.458 135 G N 0.626 109.380 108.800 -0.075 0.000 2.598 135 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 135 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 135 G C -0.469 174.306 174.900 -0.207 0.000 1.302 135 G CA -0.085 44.930 45.100 -0.143 0.000 0.903 135 G HN 0.409 nan 8.290 nan 0.000 0.575 136 V N -0.694 119.000 119.914 -0.368 0.000 3.049 136 V HA 0.800 4.921 4.120 0.000 0.000 0.309 136 V C -0.113 175.766 176.094 -0.359 0.000 1.148 136 V CA 0.335 62.413 62.300 -0.370 0.000 0.990 136 V CB 2.338 33.892 31.823 -0.447 0.000 1.039 136 V HN 1.475 nan 8.190 nan 0.000 0.430 137 T N 4.562 119.019 114.554 -0.161 0.000 2.779 137 T HA 0.567 4.917 4.350 0.000 0.000 0.280 137 T C -0.687 174.041 174.700 0.047 0.000 0.987 137 T CA -0.197 61.886 62.100 -0.029 0.000 0.966 137 T CB 0.879 69.743 68.868 -0.006 0.000 0.933 137 T HN 0.802 nan 8.240 nan 0.000 0.442 138 c N 2.688 121.404 118.600 0.193 0.000 2.614 138 c HA 0.973 5.543 4.570 0.000 0.000 0.320 138 c C 0.159 174.397 174.090 0.246 0.000 1.200 138 c CA -0.528 55.964 56.329 0.272 0.000 1.700 138 c CB 1.017 43.778 42.510 0.418 0.000 2.275 138 c HN 1.044 nan 8.230 nan 0.000 0.492 139 A N 1.332 124.299 122.820 0.246 0.000 2.449 139 A HA 0.852 5.173 4.320 0.000 0.000 0.302 139 A C -1.389 176.232 177.584 0.061 0.000 1.048 139 A CA -0.454 51.639 52.037 0.093 0.000 0.708 139 A CB 1.578 20.608 19.000 0.050 0.000 1.274 139 A HN 1.234 nan 8.150 nan 0.000 0.410 140 V N 2.268 122.063 119.914 -0.199 0.000 2.733 140 V HA 0.538 4.659 4.120 0.000 0.000 0.306 140 V C -0.967 174.922 176.094 -0.342 0.000 1.084 140 V CA -0.709 61.385 62.300 -0.342 0.000 0.905 140 V CB 1.874 33.215 31.823 -0.802 0.000 1.010 140 V HN 0.913 nan 8.190 nan 0.000 0.424 141 K N 5.749 125.972 120.400 -0.294 0.000 2.172 141 K HA 0.604 4.924 4.320 0.000 0.000 0.276 141 K C -1.420 174.789 176.600 -0.652 0.000 1.013 141 K CA -0.055 56.065 56.287 -0.279 0.000 0.913 141 K CB 1.386 33.829 32.500 -0.095 0.000 1.055 141 K HN 0.558 nan 8.250 nan 0.000 0.461 142 F N 0.329 120.020 119.950 -0.432 0.000 2.532 142 F HA 0.631 5.158 4.527 0.000 0.000 0.321 142 F C 0.694 176.215 175.800 -0.464 0.000 1.089 142 F CA -0.361 57.393 58.000 -0.410 0.000 0.926 142 F CB 2.541 41.501 39.000 -0.067 0.000 1.168 142 F HN 0.643 nan 8.300 nan 0.000 0.459 143 G N 0.317 108.966 108.800 -0.250 0.000 2.506 143 G HA2 0.378 4.338 3.960 0.000 0.000 0.292 143 G HA3 0.378 4.338 3.960 0.000 0.000 0.292 143 G C -1.544 173.568 174.900 0.353 0.000 1.425 143 G CA -0.897 44.248 45.100 0.075 0.000 0.788 143 G HN 0.621 nan 8.290 nan 0.000 0.490 144 S N -0.636 115.291 115.700 0.379 0.000 2.563 144 S HA 0.086 4.556 4.470 0.000 0.000 0.284 144 S C 0.996 175.914 174.600 0.529 0.000 1.331 144 S CA 0.140 58.598 58.200 0.430 0.000 1.047 144 S CB 0.291 63.744 63.200 0.421 0.000 0.859 144 S HN 0.596 nan 8.310 nan 0.000 0.514 145 W N 4.044 125.506 121.300 0.269 0.000 2.494 145 W HA 0.017 4.678 4.660 0.000 0.000 0.286 145 W C 1.366 177.934 176.519 0.081 0.000 1.218 145 W CA 1.316 58.763 57.345 0.170 0.000 1.313 145 W CB 0.008 29.538 29.460 0.116 0.000 1.105 145 W HN 0.718 nan 8.180 nan 0.000 0.561 146 V N -3.125 116.854 119.914 0.107 0.000 3.604 146 V HA 0.256 4.376 4.120 0.000 0.000 0.277 146 V C -0.503 175.480 176.094 -0.186 0.000 1.399 146 V CA -0.081 62.145 62.300 -0.124 0.000 1.034 146 V CB -0.837 30.889 31.823 -0.163 0.000 0.824 146 V HN -0.042 nan 8.190 nan 0.000 0.439 147 Y N 2.670 123.047 120.300 0.129 0.000 2.328 147 Y HA 0.697 5.248 4.550 0.000 0.000 0.337 147 Y C 1.107 177.035 175.900 0.046 0.000 1.008 147 Y CA -0.107 58.052 58.100 0.098 0.000 1.129 147 Y CB 1.590 40.128 38.460 0.130 0.000 1.185 147 Y HN 0.303 nan 8.280 nan 0.000 0.476 148 S N 0.980 116.725 115.700 0.074 0.000 2.641 148 S HA 0.255 4.725 4.470 0.000 0.000 0.261 148 S C 1.546 176.028 174.600 -0.197 0.000 1.257 148 S CA -0.214 57.794 58.200 -0.320 0.000 0.983 148 S CB 0.915 63.744 63.200 -0.619 0.000 0.990 148 S HN 0.923 nan 8.310 nan 0.000 0.572 149 G N -0.295 108.261 108.800 -0.406 0.000 2.498 149 G HA2 -0.054 3.906 3.960 0.000 0.000 0.219 149 G HA3 -0.054 3.906 3.960 0.000 0.000 0.219 149 G C 0.766 175.606 174.900 -0.100 0.000 1.119 149 G CA 0.225 45.181 45.100 -0.241 0.000 0.766 149 G HN 0.608 nan 8.290 nan 0.000 0.552 150 F N 0.743 120.626 119.950 -0.113 0.000 2.365 150 F HA 0.148 4.675 4.527 0.000 0.000 0.300 150 F C 2.398 178.184 175.800 -0.024 0.000 1.090 150 F CA 0.711 58.677 58.000 -0.056 0.000 1.408 150 F CB 0.030 38.997 39.000 -0.056 0.000 1.060 150 F HN 0.210 nan 8.300 nan 0.000 0.534 151 E N -0.731 119.576 120.200 0.179 0.000 2.228 151 E HA 0.258 4.608 4.350 0.000 0.000 0.197 151 E C 0.219 176.822 176.600 0.006 0.000 0.909 151 E CA 0.445 56.910 56.400 0.107 0.000 0.911 151 E CB 0.610 30.454 29.700 0.239 0.000 0.887 151 E HN 0.075 nan 8.360 nan 0.000 0.481 152 I N 1.788 122.378 120.570 0.033 0.000 2.411 152 I HA 0.222 4.392 4.170 0.000 0.000 0.284 152 I C -0.992 175.152 176.117 0.045 0.000 1.012 152 I CA -0.837 60.473 61.300 0.018 0.000 1.119 152 I CB 1.525 39.548 38.000 0.038 0.000 1.261 152 I HN -0.035 nan 8.210 nan 0.000 0.448 153 D N 6.931 127.357 120.400 0.043 0.000 2.210 153 D HA 0.474 5.114 4.640 0.000 0.000 0.249 153 D C -0.725 175.610 176.300 0.059 0.000 1.078 153 D CA 0.004 54.030 54.000 0.044 0.000 0.875 153 D CB 1.302 42.128 40.800 0.044 0.000 1.175 153 D HN 0.301 nan 8.370 nan 0.000 0.440 154 L N 2.961 124.220 121.223 0.060 0.000 2.334 154 L HA 0.508 4.848 4.340 0.000 0.000 0.275 154 L C 0.265 177.168 176.870 0.056 0.000 1.036 154 L CA -0.729 54.151 54.840 0.068 0.000 0.807 154 L CB 1.476 43.582 42.059 0.077 0.000 1.231 154 L HN 0.327 nan 8.230 nan 0.000 0.438 155 K N 0.934 121.366 120.400 0.054 0.000 2.508 155 K HA 0.615 4.936 4.320 0.000 0.000 0.260 155 K C -1.156 175.464 176.600 0.033 0.000 0.949 155 K CA -0.505 55.808 56.287 0.042 0.000 0.834 155 K CB 2.374 34.900 32.500 0.042 0.000 1.365 155 K HN 0.672 nan 8.250 nan 0.000 0.437 156 T N -0.997 113.573 114.554 0.027 0.000 2.887 156 T HA 0.330 4.680 4.350 0.000 0.000 0.288 156 T C 0.004 174.711 174.700 0.012 0.000 1.021 156 T CA -0.755 61.355 62.100 0.017 0.000 1.000 156 T CB 1.467 70.350 68.868 0.024 0.000 1.034 156 T HN 0.497 nan 8.240 nan 0.000 0.467 157 D N 0.557 120.959 120.400 0.004 0.000 2.333 157 D HA 0.148 4.788 4.640 0.000 0.000 0.208 157 D C 0.676 176.979 176.300 0.004 0.000 0.984 157 D CA 0.789 54.791 54.000 0.003 0.000 0.873 157 D CB 0.705 41.503 40.800 -0.003 0.000 0.935 157 D HN 0.678 nan 8.370 nan 0.000 0.521 158 T N -0.864 113.693 114.554 0.006 0.000 2.853 158 T HA 0.179 4.529 4.350 0.000 0.000 0.311 158 T C -1.041 173.666 174.700 0.012 0.000 1.307 158 T CA -0.607 61.497 62.100 0.007 0.000 1.019 158 T CB 1.736 70.607 68.868 0.005 0.000 1.264 158 T HN -0.400 nan 8.240 nan 0.000 0.497 159 D N 1.141 121.548 120.400 0.010 0.000 2.349 159 D HA 0.170 4.810 4.640 0.000 0.000 0.214 159 D C 0.138 176.441 176.300 0.005 0.000 1.063 159 D CA 0.375 54.381 54.000 0.010 0.000 0.847 159 D CB 0.406 41.211 40.800 0.009 0.000 0.933 159 D HN 0.285 nan 8.370 nan 0.000 0.513 160 Q N 0.900 120.702 119.800 0.004 0.000 2.331 160 Q HA 0.251 4.591 4.340 0.000 0.000 0.257 160 Q C -0.163 175.838 176.000 0.001 0.000 0.957 160 Q CA -0.476 55.327 55.803 -0.001 0.000 0.923 160 Q CB 2.155 30.893 28.738 -0.001 0.000 1.212 160 Q HN -0.045 nan 8.270 nan 0.000 0.443 161 V N 2.696 122.607 119.914 -0.006 0.000 2.673 161 V HA -0.082 4.038 4.120 0.000 0.000 0.303 161 V C 0.562 176.654 176.094 -0.003 0.000 1.046 161 V CA 0.012 62.312 62.300 0.000 0.000 1.126 161 V CB 0.731 32.537 31.823 -0.028 0.000 0.934 161 V HN 0.631 nan 8.190 nan 0.000 0.487 162 D N 4.264 124.663 120.400 -0.002 0.000 2.339 162 D HA 0.167 4.807 4.640 0.000 0.000 0.256 162 D C 0.405 176.709 176.300 0.008 0.000 1.214 162 D CA 0.172 54.169 54.000 -0.004 0.000 0.877 162 D CB 0.863 41.653 40.800 -0.017 0.000 1.111 162 D HN 0.453 nan 8.370 nan 0.000 0.478 163 L N 2.924 124.163 121.223 0.028 0.000 2.857 163 L HA 0.042 4.382 4.340 0.000 0.000 0.249 163 L C 2.082 179.014 176.870 0.102 0.000 1.172 163 L CA -0.099 54.784 54.840 0.071 0.000 0.980 163 L CB 0.076 42.143 42.059 0.014 0.000 1.299 163 L HN 0.343 nan 8.230 nan 0.000 0.535 164 S N -1.624 114.118 115.700 0.069 0.000 2.447 164 S HA -0.091 4.379 4.470 0.000 0.000 0.233 164 S C 1.516 176.172 174.600 0.093 0.000 1.006 164 S CA 0.997 59.241 58.200 0.073 0.000 0.957 164 S CB -0.132 63.101 63.200 0.055 0.000 0.773 164 S HN 0.310 nan 8.310 nan 0.000 0.507 165 S N 0.284 116.042 115.700 0.097 0.000 2.575 165 S HA 0.317 4.787 4.470 0.000 0.000 0.237 165 S C -0.299 174.370 174.600 0.115 0.000 0.975 165 S CA -0.718 57.542 58.200 0.100 0.000 0.960 165 S CB -0.336 62.920 63.200 0.093 0.000 0.822 165 S HN 0.624 nan 8.310 nan 0.000 0.472 166 Y N 2.593 122.927 120.300 0.057 0.000 2.442 166 Y HA 0.179 4.729 4.550 0.000 0.000 0.330 166 Y C 0.119 176.101 175.900 0.137 0.000 1.129 166 Y CA -0.974 57.174 58.100 0.081 0.000 1.365 166 Y CB 0.146 38.638 38.460 0.053 0.000 1.233 166 Y HN 0.294 nan 8.280 nan 0.000 0.529 167 Y N 6.409 126.327 120.300 -0.636 0.000 2.770 167 Y HA 0.166 4.716 4.550 0.000 0.000 0.342 167 Y C 0.920 176.735 175.900 -0.140 0.000 1.221 167 Y CA -0.376 57.513 58.100 -0.353 0.000 1.560 167 Y CB 0.357 38.589 38.460 -0.380 0.000 1.213 167 Y HN 0.792 nan 8.280 nan 0.000 0.525 168 A N 3.585 126.290 122.820 -0.192 0.000 2.067 168 A HA -0.066 4.254 4.320 0.000 0.000 0.219 168 A C 1.769 179.122 177.584 -0.385 0.000 1.158 168 A CA 1.523 53.463 52.037 -0.162 0.000 0.661 168 A CB -0.213 18.753 19.000 -0.056 0.000 0.801 168 A HN 0.617 nan 8.150 nan 0.000 0.452 169 S N -0.275 114.837 115.700 -0.981 0.000 2.601 169 S HA 0.227 4.697 4.470 0.000 0.000 0.244 169 S C 0.562 174.666 174.600 -0.826 0.000 1.001 169 S CA -0.058 57.670 58.200 -0.786 0.000 0.984 169 S CB -0.147 62.733 63.200 -0.533 0.000 0.842 169 S HN 0.520 nan 8.310 nan 0.000 0.474 170 S N 1.638 116.898 115.700 -0.733 0.000 2.569 170 S HA 0.079 4.550 4.470 0.000 0.000 0.274 170 S C 1.426 175.973 174.600 -0.088 0.000 1.353 170 S CA -0.128 57.993 58.200 -0.131 0.000 1.023 170 S CB 0.412 63.664 63.200 0.087 0.000 0.876 170 S HN 0.179 nan 8.310 nan 0.000 0.540 171 K N 1.760 122.106 120.400 -0.089 0.000 2.280 171 K HA -0.008 4.312 4.320 0.000 0.000 0.202 171 K C -0.360 175.888 176.600 -0.586 0.000 1.047 171 K CA 1.153 57.213 56.287 -0.378 0.000 0.942 171 K CB -0.290 31.873 32.500 -0.562 0.000 0.739 171 K HN 0.633 nan 8.250 nan 0.000 0.457 172 Y N 0.420 120.816 120.300 0.159 0.000 2.364 172 Y HA 0.307 4.857 4.550 0.001 0.000 0.340 172 Y C 0.168 176.201 175.900 0.222 0.000 0.975 172 Y CA -1.107 57.120 58.100 0.213 0.000 1.089 172 Y CB 1.530 40.130 38.460 0.234 0.000 1.192 172 Y HN -0.136 nan 8.280 nan 0.000 0.454 173 E N 3.342 123.709 120.200 0.280 0.000 2.249 173 E HA 0.365 4.715 4.350 0.000 0.000 0.280 173 E C -0.969 175.683 176.600 0.088 0.000 1.016 173 E CA -0.668 55.816 56.400 0.139 0.000 0.830 173 E CB 0.791 30.548 29.700 0.094 0.000 1.081 173 E HN 0.452 nan 8.360 nan 0.000 0.395 174 I N 6.261 126.749 120.570 -0.137 0.000 2.352 174 I HA 0.026 4.196 4.170 0.000 0.000 0.290 174 I C 1.138 177.221 176.117 -0.058 0.000 1.036 174 I CA 0.198 61.410 61.300 -0.146 0.000 1.336 174 I CB 0.891 38.647 38.000 -0.407 0.000 1.407 174 I HN 0.727 nan 8.210 nan 0.000 0.497 175 L N 4.363 125.592 121.223 0.009 0.000 2.249 175 L HA 0.066 4.406 4.340 0.000 0.000 0.207 175 L C 0.665 177.528 176.870 -0.012 0.000 1.090 175 L CA 0.575 55.416 54.840 0.000 0.000 0.802 175 L CB -0.184 41.882 42.059 0.011 0.000 0.947 175 L HN 0.801 nan 8.230 nan 0.000 0.453 176 S N -1.177 114.518 115.700 -0.009 0.000 2.578 176 S HA 0.762 5.233 4.470 0.000 0.000 0.272 176 S C -1.101 173.488 174.600 -0.019 0.000 1.145 176 S CA -0.440 57.750 58.200 -0.017 0.000 0.835 176 S CB 2.320 65.515 63.200 -0.008 0.000 1.104 176 S HN 0.092 nan 8.310 nan 0.000 0.458 177 A N 1.461 124.262 122.820 -0.033 0.000 2.466 177 A HA 0.840 5.160 4.320 0.000 0.000 0.284 177 A C -0.277 177.282 177.584 -0.041 0.000 1.049 177 A CA -0.272 51.738 52.037 -0.044 0.000 0.760 177 A CB 1.047 20.006 19.000 -0.068 0.000 1.274 177 A HN 1.783 nan 8.150 nan 0.000 0.412 178 T N -0.184 114.344 114.554 -0.044 0.000 2.916 178 T HA 0.755 5.106 4.350 0.000 0.000 0.292 178 T C -0.758 173.912 174.700 -0.051 0.000 1.055 178 T CA -0.692 61.388 62.100 -0.033 0.000 1.009 178 T CB 1.688 70.545 68.868 -0.018 0.000 1.118 178 T HN 0.911 nan 8.240 nan 0.000 0.497 179 Q N 0.742 120.529 119.800 -0.023 0.000 2.397 179 Q HA 0.541 4.881 4.340 0.000 0.000 0.260 179 Q C -1.461 174.549 176.000 0.017 0.000 1.002 179 Q CA -0.832 54.966 55.803 -0.008 0.000 0.716 179 Q CB 1.359 30.132 28.738 0.057 0.000 1.258 179 Q HN 0.604 nan 8.270 nan 0.000 0.477 180 T N 2.256 116.818 114.554 0.014 0.000 2.792 180 T HA 0.354 4.704 4.350 0.000 0.000 0.280 180 T C -0.446 174.274 174.700 0.035 0.000 0.990 180 T CA -0.690 61.423 62.100 0.022 0.000 0.960 180 T CB 1.454 70.331 68.868 0.015 0.000 0.939 180 T HN 0.526 nan 8.240 nan 0.000 0.439 181 R N 2.816 123.339 120.500 0.039 0.000 2.489 181 R HA 0.175 4.515 4.340 0.000 0.000 0.287 181 R C -0.453 175.874 176.300 0.046 0.000 1.053 181 R CA 0.246 56.374 56.100 0.046 0.000 1.036 181 R CB 0.391 30.717 30.300 0.043 0.000 0.966 181 R HN 0.631 nan 8.270 nan 0.000 0.432 182 Q N 2.608 122.441 119.800 0.054 0.000 2.375 182 Q HA 0.400 4.740 4.340 0.000 0.000 0.271 182 Q C -1.398 174.640 176.000 0.064 0.000 1.074 182 Q CA -1.068 54.769 55.803 0.058 0.000 0.808 182 Q CB 3.082 31.857 28.738 0.061 0.000 1.327 182 Q HN 0.359 nan 8.270 nan 0.000 0.441 183 V N 1.962 121.916 119.914 0.066 0.000 2.326 183 V HA 0.466 4.586 4.120 0.000 0.000 0.281 183 V C 0.083 176.229 176.094 0.087 0.000 1.015 183 V CA -0.541 61.794 62.300 0.059 0.000 0.823 183 V CB 0.741 32.607 31.823 0.072 0.000 1.009 183 V HN 0.846 nan 8.190 nan 0.000 0.436 184 Q N 2.335 122.169 119.800 0.057 0.000 2.260 184 Q HA 0.765 5.106 4.340 0.000 0.000 0.242 184 Q C -0.559 175.426 176.000 -0.024 0.000 0.932 184 Q CA -0.131 55.714 55.803 0.071 0.000 0.891 184 Q CB 1.318 30.095 28.738 0.065 0.000 1.222 184 Q HN 0.977 nan 8.270 nan 0.000 0.453 191 E N -0.132 120.045 120.200 -0.039 0.000 0.000 191 E HA 0.365 4.715 4.350 0.000 0.000 0.000 191 E C -2.958 173.239 176.600 -0.672 0.000 0.000 191 E CA -1.038 55.045 56.400 -0.528 0.000 0.000 191 E CB 0.971 30.379 29.700 -0.486 0.000 0.000 191 E HN 0.216 nan 8.360 nan 0.000 0.000 192 P HA 0.146 nan 4.420 nan 0.000 0.271 192 P C -1.059 175.727 177.300 -0.857 0.000 1.218 192 P CA -0.105 62.480 63.100 -0.858 0.000 0.780 192 P CB 0.372 31.718 31.700 -0.589 0.000 0.901 193 Y N 1.276 121.368 120.300 -0.347 0.000 2.341 193 Y HA 0.439 4.989 4.550 0.000 0.000 0.338 193 Y C 0.461 176.316 175.900 -0.076 0.000 0.965 193 Y CA -0.606 57.397 58.100 -0.162 0.000 1.108 193 Y CB 1.348 39.728 38.460 -0.134 0.000 1.180 193 Y HN 0.145 nan 8.280 nan 0.000 0.458 194 I N 3.637 124.252 120.570 0.075 0.000 2.441 194 I HA 0.402 4.572 4.170 0.000 0.000 0.295 194 I C -0.755 175.456 176.117 0.156 0.000 0.994 194 I CA -0.404 60.947 61.300 0.084 0.000 1.144 194 I CB 1.647 39.672 38.000 0.041 0.000 1.314 194 I HN 0.643 nan 8.210 nan 0.000 0.445 195 D N 3.861 124.337 120.400 0.127 0.000 2.552 195 D HA 0.613 5.253 4.640 0.000 0.000 0.239 195 D C -1.389 174.955 176.300 0.074 0.000 1.139 195 D CA -0.718 53.337 54.000 0.092 0.000 0.914 195 D CB 1.771 42.616 40.800 0.074 0.000 1.461 195 D HN 0.143 nan 8.370 nan 0.000 0.462 196 V N 1.443 121.406 119.914 0.083 0.000 2.347 196 V HA 0.362 4.482 4.120 0.000 0.000 0.280 196 V C -0.306 175.838 176.094 0.083 0.000 1.021 196 V CA -0.839 61.519 62.300 0.096 0.000 0.847 196 V CB 0.848 32.753 31.823 0.137 0.000 0.990 196 V HN 0.604 nan 8.190 nan 0.000 0.444 197 N N 4.371 123.092 118.700 0.036 0.000 2.406 197 N HA 0.255 4.996 4.740 0.000 0.000 0.251 197 N C -0.834 174.645 175.510 -0.050 0.000 1.069 197 N CA -0.369 52.679 53.050 -0.004 0.000 0.947 197 N CB 1.118 39.607 38.487 0.003 0.000 1.111 197 N HN 0.577 nan 8.380 nan 0.000 0.497 198 L N 5.302 126.457 121.223 -0.113 0.000 2.261 198 L HA 0.459 4.799 4.340 0.000 0.000 0.289 198 L C -1.205 175.562 176.870 -0.171 0.000 1.059 198 L CA -0.394 54.299 54.840 -0.245 0.000 0.816 198 L CB 0.767 42.530 42.059 -0.493 0.000 1.191 198 L HN 0.263 nan 8.230 nan 0.000 0.431 199 V N 6.264 126.114 119.914 -0.107 0.000 2.378 199 V HA 0.502 4.622 4.120 0.000 0.000 0.288 199 V C -0.424 175.661 176.094 -0.015 0.000 1.016 199 V CA -0.627 61.651 62.300 -0.036 0.000 0.840 199 V CB 1.692 33.508 31.823 -0.011 0.000 0.994 199 V HN 0.492 nan 8.190 nan 0.000 0.431 200 V N 4.892 124.834 119.914 0.047 0.000 2.487 200 V HA 0.489 4.609 4.120 0.000 0.000 0.298 200 V C -0.100 176.133 176.094 0.230 0.000 1.028 200 V CA -0.892 61.469 62.300 0.101 0.000 0.860 200 V CB 1.872 33.737 31.823 0.070 0.000 0.991 200 V HN 0.833 nan 8.190 nan 0.000 0.427 201 K N 5.418 125.916 120.400 0.164 0.000 2.235 201 K HA 0.740 5.060 4.320 0.000 0.000 0.266 201 K C -1.251 175.474 176.600 0.209 0.000 0.980 201 K CA -0.408 55.953 56.287 0.123 0.000 0.849 201 K CB 1.163 33.680 32.500 0.028 0.000 1.098 201 K HN 0.638 nan 8.250 nan 0.000 0.445 202 F N 1.248 121.195 119.950 -0.004 0.000 2.686 202 F HA 0.622 5.149 4.527 0.000 0.000 0.311 202 F C -1.284 174.551 175.800 0.059 0.000 1.128 202 F CA -1.228 56.783 58.000 0.019 0.000 0.946 202 F CB 1.107 40.125 39.000 0.030 0.000 1.336 202 F HN 0.534 nan 8.300 nan 0.000 0.457 203 R N 0.017 120.661 120.500 0.240 0.000 2.781 203 R HA 0.501 4.841 4.340 0.000 0.000 0.269 203 R C -1.696 174.815 176.300 0.352 0.000 1.025 203 R CA -1.053 55.149 56.100 0.170 0.000 0.914 203 R CB 1.725 32.058 30.300 0.054 0.000 1.236 203 R HN 0.773 nan 8.270 nan 0.000 0.465 204 E N 1.771 122.132 120.200 0.269 0.000 2.384 204 E HA 0.090 4.440 4.350 0.000 0.000 0.266 204 E C -0.119 176.502 176.600 0.035 0.000 1.012 204 E CA -0.231 56.238 56.400 0.116 0.000 0.901 204 E CB 0.776 30.509 29.700 0.054 0.000 0.967 204 E HN 0.194 nan 8.360 nan 0.000 0.435 205 R N 0.000 120.478 120.500 -0.037 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 205 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535