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 1r1n_1_C DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 2 I N -1.179 119.395 120.570 0.006 0.000 2.607 2 I HA 0.699 4.868 4.170 -0.000 0.000 0.305 2 I C -0.084 176.017 176.117 -0.027 0.000 0.995 2 I CA -0.157 61.142 61.300 -0.001 0.000 1.148 2 I CB 1.278 39.280 38.000 0.003 0.000 1.323 2 I HN 0.169 nan 8.210 nan 0.000 0.461 3 T N 4.223 118.788 114.554 0.018 0.000 2.902 3 T HA 0.672 5.022 4.350 -0.000 0.000 0.280 3 T C -0.218 174.531 174.700 0.081 0.000 0.992 3 T CA -0.423 61.710 62.100 0.055 0.000 1.015 3 T CB 1.845 70.796 68.868 0.139 0.000 1.044 3 T HN 0.530 nan 8.240 nan 0.000 0.520 4 V N 2.121 122.112 119.914 0.127 0.000 2.610 4 V HA 0.225 4.345 4.120 -0.000 0.000 0.298 4 V C -1.492 174.808 176.094 0.343 0.000 1.067 4 V CA -1.019 61.401 62.300 0.200 0.000 0.894 4 V CB 1.367 33.192 31.823 0.005 0.000 1.015 4 V HN 0.779 nan 8.190 nan 0.000 0.432 5 Y N 3.346 123.764 120.300 0.197 0.000 2.585 5 Y HA 0.264 4.815 4.550 0.001 0.000 0.354 5 Y C 0.829 176.925 175.900 0.327 0.000 1.024 5 Y CA -0.636 57.607 58.100 0.239 0.000 1.321 5 Y CB 0.202 38.809 38.460 0.246 0.000 1.151 5 Y HN 0.723 nan 8.280 nan 0.000 0.525 6 N N 1.664 120.532 118.700 0.281 0.000 2.420 6 N HA 0.196 4.936 4.740 -0.000 0.000 0.262 6 N C 0.940 176.570 175.510 0.200 0.000 1.144 6 N CA 0.350 53.559 53.050 0.264 0.000 0.952 6 N CB 0.955 39.550 38.487 0.179 0.000 1.081 6 N HN 0.763 nan 8.380 nan 0.000 0.480 7 G N 2.297 111.177 108.800 0.132 0.000 2.939 7 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.216 7 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.216 7 G C 0.487 175.357 174.900 -0.050 0.000 1.125 7 G CA 0.022 45.150 45.100 0.047 0.000 0.766 7 G HN 0.469 nan 8.290 nan 0.000 0.541 8 Q N -0.111 119.635 119.800 -0.091 0.000 2.171 8 Q HA 0.197 4.537 4.340 -0.000 0.000 0.217 8 Q C -0.479 175.521 176.000 0.000 0.000 0.995 8 Q CA -0.802 54.932 55.803 -0.116 0.000 0.979 8 Q CB 0.684 29.266 28.738 -0.260 0.000 1.152 8 Q HN 0.404 nan 8.270 nan 0.000 0.525 9 H N 1.069 120.079 119.070 -0.101 0.000 3.140 9 H HA -0.105 4.451 4.556 -0.000 0.000 0.316 9 H C 0.878 176.208 175.328 0.003 0.000 0.986 9 H CA 0.844 56.851 56.048 -0.069 0.000 1.397 9 H CB 0.566 30.255 29.762 -0.122 0.000 1.377 9 H HN 0.456 nan 8.280 nan 0.000 0.585 10 K N 3.175 123.255 120.400 -0.534 0.000 1.974 10 K HA -0.267 4.053 4.320 -0.000 0.000 0.232 10 K C 1.915 178.383 176.600 -0.219 0.000 1.027 10 K CA 2.407 58.488 56.287 -0.343 0.000 1.049 10 K CB -0.383 31.904 32.500 -0.355 0.000 0.732 10 K HN 0.911 nan 8.250 nan 0.000 0.452 11 E N 0.118 120.163 120.200 -0.257 0.000 2.331 11 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 11 E C 1.690 178.337 176.600 0.078 0.000 1.008 11 E CA 1.285 57.664 56.400 -0.034 0.000 0.843 11 E CB -0.306 29.410 29.700 0.026 0.000 0.761 11 E HN 0.405 nan 8.360 nan 0.000 0.507 12 A N 1.806 124.712 122.820 0.142 0.000 1.898 12 A HA 0.216 4.535 4.320 -0.000 0.000 0.214 12 A C 2.491 180.186 177.584 0.185 0.000 1.183 12 A CA 1.457 53.611 52.037 0.195 0.000 0.622 12 A CB -0.497 18.642 19.000 0.231 0.000 0.824 12 A HN 0.374 nan 8.150 nan 0.000 0.444 13 A N -0.713 122.223 122.820 0.192 0.000 1.969 13 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 13 A C 2.118 179.770 177.584 0.113 0.000 1.169 13 A CA 1.977 54.151 52.037 0.229 0.000 0.635 13 A CB -0.428 18.739 19.000 0.279 0.000 0.810 13 A HN 0.547 nan 8.150 nan 0.000 0.445 14 Q N 0.287 120.133 119.800 0.077 0.000 2.084 14 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 14 Q C 2.010 178.052 176.000 0.070 0.000 0.978 14 Q CA 2.269 58.100 55.803 0.046 0.000 0.844 14 Q CB -0.655 28.099 28.738 0.026 0.000 0.898 14 Q HN 0.514 nan 8.270 nan 0.000 0.426 15 A N -0.183 122.694 122.820 0.095 0.000 1.851 15 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 15 A C 2.263 179.937 177.584 0.149 0.000 1.195 15 A CA 2.132 54.235 52.037 0.110 0.000 0.622 15 A CB -1.180 17.892 19.000 0.120 0.000 0.831 15 A HN 0.308 nan 8.150 nan 0.000 0.444 16 V N -0.110 119.914 119.914 0.183 0.000 2.568 16 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 16 V C 2.847 179.123 176.094 0.304 0.000 1.072 16 V CA 1.895 64.353 62.300 0.265 0.000 1.084 16 V CB -1.501 30.457 31.823 0.225 0.000 0.676 16 V HN 0.630 nan 8.190 nan 0.000 0.469 17 A N -0.191 122.735 122.820 0.178 0.000 1.968 17 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 17 A C 1.992 179.644 177.584 0.112 0.000 1.169 17 A CA 1.587 53.681 52.037 0.096 0.000 0.638 17 A CB -0.358 18.622 19.000 -0.034 0.000 0.812 17 A HN 0.523 nan 8.150 nan 0.000 0.446 18 D N -0.001 120.453 120.400 0.090 0.000 2.183 18 D HA 0.092 4.731 4.640 -0.000 0.000 0.205 18 D C 2.222 178.549 176.300 0.045 0.000 0.962 18 D CA 1.239 55.266 54.000 0.045 0.000 0.849 18 D CB -0.390 40.433 40.800 0.038 0.000 0.978 18 D HN 0.372 nan 8.370 nan 0.000 0.488 19 A N 0.878 123.774 122.820 0.127 0.000 1.902 19 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 19 A C 2.045 179.642 177.584 0.021 0.000 1.181 19 A CA 0.977 53.116 52.037 0.170 0.000 0.623 19 A CB -0.993 18.214 19.000 0.344 0.000 0.818 19 A HN 0.237 nan 8.150 nan 0.000 0.443 20 F N 1.565 121.332 119.950 -0.305 0.000 2.095 20 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 20 F C 2.350 177.877 175.800 -0.454 0.000 1.104 20 F CA 2.334 59.802 58.000 -0.886 0.000 1.232 20 F CB -0.899 37.786 39.000 -0.525 0.000 0.987 20 F HN 0.197 nan 8.300 nan 0.000 0.475 21 T N 0.838 115.138 114.554 -0.423 0.000 2.821 21 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 21 T C 1.320 175.837 174.700 -0.305 0.000 1.046 21 T CA 0.974 62.824 62.100 -0.416 0.000 1.139 21 T CB -0.326 68.429 68.868 -0.187 0.000 0.871 21 T HN 0.178 nan 8.240 nan 0.000 0.454 22 R N 1.132 121.518 120.500 -0.190 0.000 4.680 22 R HA 0.500 4.840 4.340 -0.000 0.000 0.222 22 R C 0.635 176.875 176.300 -0.101 0.000 1.803 22 R CA 0.108 56.143 56.100 -0.108 0.000 1.560 22 R CB -0.010 30.271 30.300 -0.033 0.000 1.412 22 R HN 0.310 nan 8.270 nan 0.000 0.815 23 A N -0.737 121.973 122.820 -0.183 0.000 2.431 23 A HA -0.072 4.248 4.320 -0.000 0.000 0.149 23 A C 1.282 178.757 177.584 -0.182 0.000 1.903 23 A CA 0.199 52.163 52.037 -0.121 0.000 1.329 23 A CB 0.184 19.164 19.000 -0.034 0.000 1.467 23 A HN 0.393 nan 8.150 nan 0.000 0.352 24 T N -5.541 108.809 114.554 -0.340 0.000 3.010 24 T HA 0.470 4.820 4.350 -0.000 0.000 0.252 24 T C 1.825 176.361 174.700 -0.273 0.000 0.963 24 T CA 1.750 63.657 62.100 -0.322 0.000 0.952 24 T CB 0.700 69.262 68.868 -0.510 0.000 1.182 24 T HN 2.073 nan 8.240 nan 0.000 0.495 25 G N 1.789 110.401 108.800 -0.313 0.000 2.234 25 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.235 25 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.235 25 G C 0.039 174.810 174.900 -0.215 0.000 0.997 25 G CA -0.043 44.929 45.100 -0.213 0.000 0.623 25 G HN 0.688 nan 8.290 nan 0.000 0.514 26 I N 1.465 121.855 120.570 -0.299 0.000 2.529 26 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 26 I C 0.946 176.961 176.117 -0.170 0.000 1.082 26 I CA 0.007 61.188 61.300 -0.198 0.000 1.406 26 I CB 1.076 38.993 38.000 -0.138 0.000 1.405 26 I HN 0.022 nan 8.210 nan 0.000 0.548 27 K N 4.112 124.469 120.400 -0.073 0.000 2.240 27 K HA 0.769 5.088 4.320 -0.000 0.000 0.237 27 K C -1.292 175.292 176.600 -0.026 0.000 1.027 27 K CA -0.700 55.556 56.287 -0.051 0.000 0.937 27 K CB 1.825 34.295 32.500 -0.051 0.000 1.171 27 K HN 0.330 nan 8.250 nan 0.000 0.479 28 V N 2.134 122.011 119.914 -0.061 0.000 2.612 28 V HA 0.181 4.300 4.120 -0.000 0.000 0.301 28 V C -0.711 175.326 176.094 -0.096 0.000 1.059 28 V CA -1.077 61.150 62.300 -0.121 0.000 0.886 28 V CB 1.585 33.238 31.823 -0.284 0.000 1.007 28 V HN 0.579 nan 8.190 nan 0.000 0.426 29 K N 5.027 125.386 120.400 -0.068 0.000 2.273 29 K HA 0.425 4.745 4.320 -0.000 0.000 0.287 29 K C -0.831 175.741 176.600 -0.047 0.000 1.089 29 K CA -0.217 56.044 56.287 -0.045 0.000 0.909 29 K CB 0.611 33.100 32.500 -0.020 0.000 1.123 29 K HN 0.680 nan 8.250 nan 0.000 0.473 30 L N 4.726 125.916 121.223 -0.055 0.000 2.281 30 L HA 0.196 4.535 4.340 -0.000 0.000 0.285 30 L C 0.803 177.632 176.870 -0.067 0.000 1.074 30 L CA -0.149 54.663 54.840 -0.048 0.000 0.817 30 L CB 0.531 42.566 42.059 -0.040 0.000 1.168 30 L HN 0.586 nan 8.230 nan 0.000 0.434 31 N N 2.535 121.171 118.700 -0.106 0.000 3.091 31 N HA 0.125 4.865 4.740 -0.000 0.000 0.255 31 N C -0.704 174.707 175.510 -0.164 0.000 1.204 31 N CA -0.401 52.506 53.050 -0.238 0.000 0.990 31 N CB 0.593 38.703 38.487 -0.627 0.000 1.260 31 N HN 0.499 nan 8.380 nan 0.000 0.502 32 S N 1.529 117.183 115.700 -0.077 0.000 2.510 32 S HA 0.544 5.014 4.470 -0.000 0.000 0.279 32 S C 0.076 174.657 174.600 -0.031 0.000 1.284 32 S CA -0.357 57.829 58.200 -0.024 0.000 1.059 32 S CB 1.371 64.558 63.200 -0.021 0.000 0.901 32 S HN 0.730 nan 8.310 nan 0.000 0.491 33 A N 3.918 126.745 122.820 0.011 0.000 3.201 33 A HA 0.690 5.010 4.320 -0.000 0.000 0.303 33 A C -1.350 176.268 177.584 0.057 0.000 1.173 33 A CA -0.821 51.227 52.037 0.019 0.000 0.621 33 A CB 0.848 19.848 19.000 0.001 0.000 1.468 33 A HN 0.581 nan 8.150 nan 0.000 0.632 34 K N -0.242 120.198 120.400 0.066 0.000 2.138 34 K HA 0.468 4.787 4.320 -0.000 0.000 0.263 34 K C 1.308 177.979 176.600 0.119 0.000 0.965 34 K CA 0.270 56.604 56.287 0.079 0.000 0.868 34 K CB 1.516 34.054 32.500 0.063 0.000 1.083 34 K HN 0.842 nan 8.250 nan 0.000 0.443 35 G N 2.868 111.748 108.800 0.134 0.000 2.649 35 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.220 35 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.220 35 G C 0.813 175.809 174.900 0.161 0.000 1.189 35 G CA 1.366 46.586 45.100 0.200 0.000 0.777 35 G HN 0.733 nan 8.290 nan 0.000 0.602 36 D N 0.360 120.816 120.400 0.093 0.000 2.117 36 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 36 D C 2.705 179.026 176.300 0.035 0.000 0.982 36 D CA 1.186 55.219 54.000 0.054 0.000 0.828 36 D CB -0.364 40.462 40.800 0.044 0.000 0.967 36 D HN 0.521 nan 8.370 nan 0.000 0.464 37 Q N 0.615 120.443 119.800 0.047 0.000 1.985 37 Q HA -0.143 4.196 4.340 -0.000 0.000 0.207 37 Q C 2.680 178.703 176.000 0.039 0.000 0.996 37 Q CA 1.069 56.895 55.803 0.039 0.000 0.851 37 Q CB -0.383 28.381 28.738 0.043 0.000 0.921 37 Q HN 0.300 nan 8.270 nan 0.000 0.418 38 L N 0.317 121.581 121.223 0.069 0.000 2.042 38 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 38 L C 2.593 179.409 176.870 -0.090 0.000 1.076 38 L CA 1.047 55.949 54.840 0.103 0.000 0.749 38 L CB -0.722 41.475 42.059 0.230 0.000 0.893 38 L HN 0.266 nan 8.230 nan 0.000 0.432 39 A N 0.282 122.989 122.820 -0.190 0.000 1.898 39 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 39 A C 2.367 179.862 177.584 -0.149 0.000 1.181 39 A CA 1.691 53.552 52.037 -0.293 0.000 0.620 39 A CB -1.149 17.739 19.000 -0.188 0.000 0.819 39 A HN 0.440 nan 8.150 nan 0.000 0.442 40 G N -1.395 107.364 108.800 -0.068 0.000 2.572 40 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.216 40 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.216 40 G C 1.510 176.393 174.900 -0.028 0.000 1.133 40 G CA 0.899 45.977 45.100 -0.038 0.000 0.791 40 G HN 0.606 nan 8.290 nan 0.000 0.538 41 Q N -0.397 119.392 119.800 -0.018 0.000 2.302 41 Q HA 0.198 4.538 4.340 -0.000 0.000 0.202 41 Q C 2.260 178.254 176.000 -0.010 0.000 0.936 41 Q CA 0.105 55.918 55.803 0.017 0.000 0.886 41 Q CB -0.044 28.741 28.738 0.078 0.000 0.986 41 Q HN 0.480 nan 8.270 nan 0.000 0.487 42 I N 0.628 121.146 120.570 -0.087 0.000 2.676 42 I HA -0.221 3.949 4.170 -0.000 0.000 0.259 42 I C 1.807 177.851 176.117 -0.121 0.000 1.194 42 I CA 0.972 62.167 61.300 -0.175 0.000 1.473 42 I CB 0.068 37.870 38.000 -0.329 0.000 1.096 42 I HN 0.149 nan 8.210 nan 0.000 0.443 43 K N 0.473 120.820 120.400 -0.088 0.000 2.167 43 K HA -0.088 4.231 4.320 -0.000 0.000 0.203 43 K C 1.823 178.401 176.600 -0.037 0.000 1.052 43 K CA 0.876 57.128 56.287 -0.059 0.000 0.956 43 K CB 0.036 32.508 32.500 -0.048 0.000 0.735 43 K HN 0.317 nan 8.250 nan 0.000 0.451 44 E N 1.099 121.283 120.200 -0.027 0.000 2.106 44 E HA -0.173 4.176 4.350 -0.000 0.000 0.192 44 E C 1.530 178.123 176.600 -0.012 0.000 0.984 44 E CA 1.023 57.415 56.400 -0.013 0.000 0.806 44 E CB 0.081 29.780 29.700 -0.002 0.000 0.750 44 E HN 0.352 nan 8.360 nan 0.000 0.458 45 E N 0.227 120.416 120.200 -0.019 0.000 2.358 45 E HA 0.001 4.351 4.350 -0.000 0.000 0.195 45 E C 1.372 177.955 176.600 -0.028 0.000 1.010 45 E CA 0.215 56.605 56.400 -0.018 0.000 0.856 45 E CB 0.015 29.701 29.700 -0.023 0.000 0.795 45 E HN 0.296 nan 8.360 nan 0.000 0.504 46 G N 1.786 110.564 108.800 -0.036 0.000 2.665 46 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.326 46 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.326 46 G C 1.076 175.953 174.900 -0.038 0.000 1.231 46 G CA 1.169 46.249 45.100 -0.033 0.000 0.992 46 G HN 0.487 nan 8.290 nan 0.000 0.549 47 S N 0.233 115.918 115.700 -0.025 0.000 2.597 47 S HA 0.393 4.862 4.470 -0.000 0.000 0.224 47 S C 1.376 175.964 174.600 -0.020 0.000 0.955 47 S CA 0.746 58.933 58.200 -0.022 0.000 0.933 47 S CB 0.362 63.555 63.200 -0.013 0.000 0.788 47 S HN 0.715 nan 8.310 nan 0.000 0.488 48 R N 1.617 122.104 120.500 -0.022 0.000 2.543 48 R HA 0.233 4.573 4.340 -0.000 0.000 0.323 48 R C -0.055 176.235 176.300 -0.016 0.000 1.002 48 R CA 0.105 56.197 56.100 -0.013 0.000 1.106 48 R CB 0.559 30.856 30.300 -0.005 0.000 1.280 48 R HN 0.469 nan 8.270 nan 0.000 0.549 49 S N 1.006 116.679 115.700 -0.044 0.000 2.533 49 S HA 0.162 4.631 4.470 -0.000 0.000 0.282 49 S C -1.913 172.654 174.600 -0.054 0.000 1.304 49 S CA -1.050 57.106 58.200 -0.073 0.000 1.063 49 S CB 1.171 64.264 63.200 -0.178 0.000 0.881 49 S HN -0.105 nan 8.310 nan 0.000 0.493 50 P HA 0.147 nan 4.420 nan 0.000 0.233 50 P C 0.212 177.544 177.300 0.054 0.000 1.167 50 P CA 0.569 63.705 63.100 0.062 0.000 0.770 50 P CB -0.105 31.677 31.700 0.138 0.000 0.837 51 A N 0.373 123.125 122.820 -0.113 0.000 2.522 51 A HA 0.036 4.356 4.320 -0.000 0.000 0.256 51 A C 0.643 178.182 177.584 -0.076 0.000 1.086 51 A CA 0.361 52.266 52.037 -0.220 0.000 0.763 51 A CB -0.221 18.211 19.000 -0.946 0.000 1.024 51 A HN 0.011 nan 8.150 nan 0.000 0.502 52 D N 0.921 121.339 120.400 0.030 0.000 2.369 52 D HA 0.203 4.843 4.640 -0.000 0.000 0.231 52 D C -0.009 176.344 176.300 0.088 0.000 0.967 52 D CA 0.982 55.010 54.000 0.047 0.000 0.905 52 D CB 0.309 41.140 40.800 0.052 0.000 1.044 52 D HN 0.316 nan 8.370 nan 0.000 0.487 53 V N 0.672 120.674 119.914 0.146 0.000 2.789 53 V HA 0.352 4.471 4.120 -0.000 0.000 0.311 53 V C -1.496 174.800 176.094 0.336 0.000 1.073 53 V CA -1.025 61.413 62.300 0.232 0.000 0.921 53 V CB 2.604 34.615 31.823 0.313 0.000 1.009 53 V HN -0.032 nan 8.190 nan 0.000 0.426 54 F N 5.229 125.272 119.950 0.157 0.000 2.347 54 F HA 0.526 5.052 4.527 -0.001 0.000 0.366 54 F C -0.987 174.957 175.800 0.239 0.000 1.107 54 F CA -1.461 56.644 58.000 0.175 0.000 1.058 54 F CB 0.745 39.792 39.000 0.078 0.000 1.236 54 F HN 0.530 nan 8.300 nan 0.000 0.456 55 Y N 5.992 126.203 120.300 -0.147 0.000 2.518 55 Y HA 0.447 4.997 4.550 -0.001 0.000 0.344 55 Y C -0.028 175.559 175.900 -0.522 0.000 0.982 55 Y CA -0.809 57.141 58.100 -0.250 0.000 1.234 55 Y CB 0.218 38.695 38.460 0.028 0.000 1.114 55 Y HN 0.608 nan 8.280 nan 0.000 0.515 56 S N 3.386 118.568 115.700 -0.863 0.000 2.704 56 S HA 0.402 4.872 4.470 -0.000 0.000 0.305 56 S C 0.471 174.769 174.600 -0.502 0.000 1.107 56 S CA -0.575 57.169 58.200 -0.760 0.000 0.993 56 S CB 1.776 64.396 63.200 -0.966 0.000 1.110 56 S HN 0.669 nan 8.310 nan 0.000 0.534 57 E N 0.128 120.142 120.200 -0.310 0.000 2.447 57 E HA 0.035 4.385 4.350 -0.000 0.000 0.204 57 E C 0.054 176.564 176.600 -0.150 0.000 0.977 57 E CA 0.054 56.316 56.400 -0.230 0.000 0.950 57 E CB -0.149 29.453 29.700 -0.162 0.000 0.975 57 E HN 0.867 nan 8.360 nan 0.000 0.496 58 Q N 0.348 120.066 119.800 -0.136 0.000 2.316 58 Q HA 0.496 4.836 4.340 -0.000 0.000 0.264 58 Q C 0.569 176.467 176.000 -0.170 0.000 0.987 58 Q CA -0.489 55.259 55.803 -0.092 0.000 0.852 58 Q CB 2.019 30.741 28.738 -0.026 0.000 1.287 58 Q HN -0.073 nan 8.270 nan 0.000 0.448 59 I N 2.779 123.238 120.570 -0.186 0.000 2.439 59 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 59 I C -0.694 175.214 176.117 -0.348 0.000 1.139 59 I CA 0.167 61.241 61.300 -0.378 0.000 1.438 59 I CB -0.572 37.267 38.000 -0.269 0.000 1.085 59 I HN 0.693 nan 8.210 nan 0.000 0.427 60 P HA -0.180 nan 4.420 nan 0.000 0.217 60 P C 1.427 178.688 177.300 -0.065 0.000 1.150 60 P CA 1.801 64.853 63.100 -0.081 0.000 0.832 60 P CB 0.019 31.707 31.700 -0.021 0.000 0.787 61 A N 0.107 122.912 122.820 -0.025 0.000 1.978 61 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 61 A C 2.409 180.046 177.584 0.088 0.000 1.170 61 A CA 1.359 53.443 52.037 0.079 0.000 0.636 61 A CB -1.542 17.613 19.000 0.258 0.000 0.810 61 A HN 0.161 nan 8.150 nan 0.000 0.448 62 L N -1.248 119.936 121.223 -0.064 0.000 2.179 62 L HA -0.069 4.270 4.340 -0.000 0.000 0.208 62 L C 3.056 179.810 176.870 -0.193 0.000 1.096 62 L CA 0.717 55.434 54.840 -0.206 0.000 0.779 62 L CB -0.526 41.027 42.059 -0.843 0.000 0.922 62 L HN 0.416 nan 8.230 nan 0.000 0.443 63 A N 0.737 123.443 122.820 -0.189 0.000 1.865 63 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 63 A C 2.482 180.101 177.584 0.059 0.000 1.191 63 A CA 2.588 54.643 52.037 0.030 0.000 0.623 63 A CB -1.132 17.884 19.000 0.027 0.000 0.826 63 A HN 0.501 nan 8.150 nan 0.000 0.444 64 T N -0.658 113.908 114.554 0.019 0.000 2.622 64 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 64 T C 1.790 176.502 174.700 0.019 0.000 1.047 64 T CA 1.640 63.751 62.100 0.018 0.000 1.159 64 T CB -0.829 68.038 68.868 -0.001 0.000 0.863 64 T HN 0.286 nan 8.240 nan 0.000 0.422 65 L N 1.266 122.492 121.223 0.004 0.000 2.265 65 L HA -0.016 4.324 4.340 -0.000 0.000 0.215 65 L C 3.092 179.996 176.870 0.057 0.000 1.117 65 L CA 1.127 55.966 54.840 -0.000 0.000 0.782 65 L CB -0.614 41.419 42.059 -0.044 0.000 0.914 65 L HN 0.389 nan 8.230 nan 0.000 0.441 66 S N -0.264 115.501 115.700 0.109 0.000 2.414 66 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 66 S C 2.106 176.773 174.600 0.112 0.000 1.022 66 S CA 0.876 59.178 58.200 0.171 0.000 0.958 66 S CB 0.111 63.505 63.200 0.323 0.000 0.797 66 S HN 0.416 nan 8.310 nan 0.000 0.493 67 A N 0.959 123.831 122.820 0.086 0.000 1.929 67 A HA 0.432 4.752 4.320 -0.000 0.000 0.216 67 A C 2.068 179.675 177.584 0.040 0.000 1.176 67 A CA 1.284 53.357 52.037 0.060 0.000 0.628 67 A CB -0.874 18.155 19.000 0.049 0.000 0.816 67 A HN 0.710 nan 8.150 nan 0.000 0.444 68 A N -0.344 122.494 122.820 0.031 0.000 2.327 68 A HA 0.215 4.535 4.320 -0.000 0.000 0.228 68 A C 0.588 178.183 177.584 0.018 0.000 1.275 68 A CA 0.031 52.078 52.037 0.016 0.000 0.875 68 A CB -0.697 18.303 19.000 -0.000 0.000 0.925 68 A HN 0.468 nan 8.150 nan 0.000 0.493 69 N N -0.411 118.309 118.700 0.033 0.000 2.701 69 N HA -0.175 4.564 4.740 -0.000 0.000 0.252 69 N C 0.347 175.872 175.510 0.025 0.000 1.002 69 N CA 1.011 54.081 53.050 0.034 0.000 0.758 69 N CB -0.991 37.511 38.487 0.026 0.000 0.937 69 N HN 0.634 nan 8.380 nan 0.000 0.538 70 L N -0.935 120.301 121.223 0.021 0.000 2.640 70 L HA 0.239 4.579 4.340 -0.000 0.000 0.230 70 L C 0.924 177.806 176.870 0.020 0.000 1.123 70 L CA 0.196 55.038 54.840 0.004 0.000 0.900 70 L CB 0.154 42.197 42.059 -0.027 0.000 1.146 70 L HN 0.094 nan 8.230 nan 0.000 0.484 71 L N -0.101 121.154 121.223 0.055 0.000 2.375 71 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 71 L C -0.042 176.871 176.870 0.073 0.000 1.058 71 L CA -0.543 54.349 54.840 0.086 0.000 0.803 71 L CB 1.372 43.522 42.059 0.153 0.000 1.212 71 L HN -0.107 nan 8.230 nan 0.000 0.451 72 E N 3.790 124.037 120.200 0.078 0.000 2.109 72 E HA 0.291 4.641 4.350 -0.000 0.000 0.278 72 E C -2.397 174.241 176.600 0.063 0.000 0.954 72 E CA -2.283 54.153 56.400 0.060 0.000 0.779 72 E CB 1.086 30.819 29.700 0.056 0.000 1.093 72 E HN 0.132 nan 8.360 nan 0.000 0.401 73 P HA -0.048 nan 4.420 nan 0.000 0.264 73 P C -0.600 176.713 177.300 0.022 0.000 1.183 73 P CA 0.342 63.456 63.100 0.023 0.000 0.763 73 P CB 0.536 32.241 31.700 0.007 0.000 0.807 74 L N 5.652 126.881 121.223 0.011 0.000 2.289 74 L HA 0.372 4.711 4.340 -0.000 0.000 0.285 74 L C -1.512 175.355 176.870 -0.005 0.000 1.049 74 L CA -2.399 52.448 54.840 0.011 0.000 0.804 74 L CB 0.908 42.975 42.059 0.014 0.000 1.195 74 L HN 0.265 nan 8.230 nan 0.000 0.428 75 P HA -0.023 nan 4.420 nan 0.000 0.268 75 P C 0.344 177.638 177.300 -0.010 0.000 1.208 75 P CA -0.187 62.913 63.100 -0.000 0.000 0.777 75 P CB 1.004 32.711 31.700 0.011 0.000 0.875 76 A N 2.818 125.629 122.820 -0.015 0.000 1.986 76 A HA -0.216 4.103 4.320 -0.000 0.000 0.220 76 A C 2.274 179.850 177.584 -0.012 0.000 1.171 76 A CA 2.387 54.411 52.037 -0.021 0.000 0.640 76 A CB -1.662 17.326 19.000 -0.020 0.000 0.811 76 A HN 0.694 nan 8.150 nan 0.000 0.451 77 S N -0.944 114.755 115.700 -0.002 0.000 2.382 77 S HA -0.138 4.331 4.470 -0.000 0.000 0.228 77 S C 1.651 176.256 174.600 0.008 0.000 1.027 77 S CA 1.820 60.024 58.200 0.006 0.000 0.991 77 S CB -1.121 62.087 63.200 0.013 0.000 0.823 77 S HN 0.493 nan 8.310 nan 0.000 0.469 78 T N 1.541 116.100 114.554 0.008 0.000 3.118 78 T HA 0.344 4.694 4.350 -0.000 0.000 0.260 78 T C 1.342 176.042 174.700 0.000 0.000 1.139 78 T CA 0.627 62.733 62.100 0.010 0.000 1.085 78 T CB -0.261 68.616 68.868 0.016 0.000 0.934 78 T HN 0.449 nan 8.240 nan 0.000 0.518 79 I N 0.067 120.631 120.570 -0.011 0.000 4.323 79 I HA 0.134 4.304 4.170 -0.000 0.000 0.328 79 I C 1.763 177.865 176.117 -0.025 0.000 1.310 79 I CA -0.019 61.266 61.300 -0.026 0.000 1.186 79 I CB 0.110 38.076 38.000 -0.058 0.000 1.130 79 I HN 0.020 nan 8.210 nan 0.000 0.411 80 N N 1.353 120.044 118.700 -0.015 0.000 2.309 80 N HA -0.133 4.607 4.740 -0.000 0.000 0.182 80 N C 1.606 177.121 175.510 0.008 0.000 1.018 80 N CA 1.007 54.053 53.050 -0.008 0.000 0.876 80 N CB 0.052 38.540 38.487 0.001 0.000 0.972 80 N HN 0.320 nan 8.380 nan 0.000 0.434 81 E N 0.104 120.313 120.200 0.015 0.000 2.038 81 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 81 E C 1.711 178.322 176.600 0.019 0.000 1.000 81 E CA 1.647 58.066 56.400 0.031 0.000 0.803 81 E CB -0.413 29.300 29.700 0.021 0.000 0.750 81 E HN 0.547 nan 8.360 nan 0.000 0.448 82 T N -1.598 112.960 114.554 0.006 0.000 3.086 82 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 82 T C 1.018 175.714 174.700 -0.007 0.000 1.074 82 T CA -0.348 61.756 62.100 0.006 0.000 0.988 82 T CB 0.206 69.089 68.868 0.026 0.000 0.988 82 T HN -0.036 nan 8.240 nan 0.000 0.530 83 R N 0.739 121.226 120.500 -0.021 0.000 2.640 83 R HA 0.435 4.775 4.340 -0.000 0.000 0.270 83 R C 0.335 176.615 176.300 -0.033 0.000 1.024 83 R CA 0.950 57.028 56.100 -0.038 0.000 1.085 83 R CB -0.226 30.050 30.300 -0.040 0.000 0.963 83 R HN 0.489 nan 8.270 nan 0.000 0.426 84 G N 2.062 110.838 108.800 -0.040 0.000 2.428 84 G HA2 0.172 4.132 3.960 -0.000 0.000 0.304 84 G HA3 0.172 4.132 3.960 -0.000 0.000 0.304 84 G C -1.760 173.121 174.900 -0.032 0.000 1.303 84 G CA -0.905 44.177 45.100 -0.029 0.000 0.825 84 G HN 0.515 nan 8.290 nan 0.000 0.484 85 K N 0.253 120.643 120.400 -0.016 0.000 2.379 85 K HA 0.509 4.829 4.320 -0.000 0.000 0.284 85 K C 1.280 177.874 176.600 -0.010 0.000 1.044 85 K CA 1.303 57.583 56.287 -0.013 0.000 0.974 85 K CB 0.518 33.017 32.500 -0.002 0.000 0.962 85 K HN 1.927 nan 8.250 nan 0.000 0.474 86 G N 2.194 110.975 108.800 -0.031 0.000 2.196 86 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.268 86 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.268 86 G C -0.029 174.768 174.900 -0.170 0.000 0.975 86 G CA 0.425 45.499 45.100 -0.042 0.000 0.648 86 G HN 0.528 nan 8.290 nan 0.000 0.538 87 V N 2.511 122.315 119.914 -0.183 0.000 2.446 87 V HA 0.280 4.399 4.120 -0.000 0.000 0.276 87 V C -1.147 174.757 176.094 -0.316 0.000 1.030 87 V CA -0.921 61.178 62.300 -0.335 0.000 1.033 87 V CB 0.752 32.492 31.823 -0.139 0.000 0.993 87 V HN 0.163 nan 8.190 nan 0.000 0.477 88 P HA -0.019 nan 4.420 nan 0.000 0.259 88 P C -0.627 176.598 177.300 -0.126 0.000 1.163 88 P CA 0.442 63.450 63.100 -0.152 0.000 0.760 88 P CB 0.204 31.902 31.700 -0.004 0.000 0.762 89 V N 3.494 123.305 119.914 -0.172 0.000 2.384 89 V HA 0.490 4.610 4.120 -0.000 0.000 0.287 89 V C 0.496 176.272 176.094 -0.530 0.000 1.020 89 V CA -1.011 61.102 62.300 -0.311 0.000 0.850 89 V CB 1.396 33.102 31.823 -0.194 0.000 0.987 89 V HN 0.596 nan 8.190 nan 0.000 0.436 90 A N 3.976 126.240 122.820 -0.927 0.000 2.444 90 A HA 0.597 4.916 4.320 -0.000 0.000 0.287 90 A C 1.530 178.808 177.584 -0.510 0.000 1.195 90 A CA 0.379 51.721 52.037 -1.158 0.000 0.858 90 A CB 0.241 18.335 19.000 -1.511 0.000 1.117 90 A HN 1.321 nan 8.150 nan 0.000 0.521 91 A N 3.433 126.075 122.820 -0.297 0.000 1.873 91 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 91 A C 1.885 179.383 177.584 -0.144 0.000 1.193 91 A CA 1.938 53.880 52.037 -0.158 0.000 0.629 91 A CB -0.322 18.635 19.000 -0.071 0.000 0.826 91 A HN 0.770 nan 8.150 nan 0.000 0.447 92 K N -0.964 119.356 120.400 -0.133 0.000 2.487 92 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 92 K C -0.237 176.291 176.600 -0.119 0.000 1.027 92 K CA 0.082 56.316 56.287 -0.088 0.000 1.054 92 K CB 0.181 32.665 32.500 -0.027 0.000 0.824 92 K HN 0.210 nan 8.250 nan 0.000 0.510 93 K N 1.802 122.073 120.400 -0.215 0.000 3.035 93 K HA -0.150 4.170 4.320 -0.000 0.000 0.262 93 K C -0.251 176.269 176.600 -0.134 0.000 1.024 93 K CA 1.330 57.494 56.287 -0.205 0.000 0.748 93 K CB -1.444 30.981 32.500 -0.125 0.000 1.247 93 K HN 0.549 nan 8.250 nan 0.000 0.482 94 D N -0.846 119.473 120.400 -0.136 0.000 2.395 94 D HA 0.033 4.673 4.640 -0.000 0.000 0.213 94 D C 0.686 177.098 176.300 0.187 0.000 1.110 94 D CA -0.122 53.900 54.000 0.036 0.000 0.835 94 D CB -0.081 40.781 40.800 0.104 0.000 0.965 94 D HN 0.463 nan 8.370 nan 0.000 0.505 95 W N -0.414 120.899 121.300 0.022 0.000 3.571 95 W HA 0.577 5.237 4.660 -0.000 0.000 0.294 95 W C -2.546 173.973 176.519 -0.001 0.000 1.257 95 W CA -1.247 56.111 57.345 0.021 0.000 1.206 95 W CB 0.602 30.086 29.460 0.039 0.000 1.325 95 W HN -0.242 nan 8.180 nan 0.000 0.546 96 V N 2.828 122.954 119.914 0.354 0.000 2.680 96 V HA 0.837 4.957 4.120 -0.000 0.000 0.309 96 V C -0.100 176.196 176.094 0.336 0.000 1.052 96 V CA -0.341 62.086 62.300 0.213 0.000 0.908 96 V CB 1.417 33.284 31.823 0.073 0.000 1.001 96 V HN 0.906 nan 8.190 nan 0.000 0.431 97 A N 5.439 128.430 122.820 0.285 0.000 2.340 97 A HA 0.665 4.985 4.320 -0.000 0.000 0.268 97 A C 0.315 177.979 177.584 0.133 0.000 1.100 97 A CA -0.210 51.970 52.037 0.238 0.000 0.803 97 A CB 0.706 19.830 19.000 0.206 0.000 1.043 97 A HN 0.993 nan 8.150 nan 0.000 0.488 98 L N 0.913 122.199 121.223 0.105 0.000 2.663 98 L HA 0.202 4.542 4.340 -0.000 0.000 0.218 98 L C 0.903 177.819 176.870 0.077 0.000 1.043 98 L CA 0.787 55.669 54.840 0.070 0.000 0.876 98 L CB 0.049 42.136 42.059 0.046 0.000 1.263 98 L HN 0.832 nan 8.230 nan 0.000 0.486 99 S N -1.108 114.637 115.700 0.076 0.000 2.705 99 S HA 0.820 5.290 4.470 -0.000 0.000 0.280 99 S C -0.554 174.076 174.600 0.050 0.000 1.174 99 S CA -0.356 57.884 58.200 0.066 0.000 0.823 99 S CB 1.999 65.200 63.200 0.001 0.000 1.162 99 S HN 0.057 nan 8.310 nan 0.000 0.487 100 G N 0.043 108.843 108.800 -0.001 0.000 2.701 100 G HA2 0.631 4.591 3.960 -0.000 0.000 0.300 100 G HA3 0.631 4.591 3.960 -0.000 0.000 0.300 100 G C -1.404 173.476 174.900 -0.033 0.000 1.410 100 G CA -0.970 44.018 45.100 -0.186 0.000 1.014 100 G HN 0.658 nan 8.290 nan 0.000 0.509 101 R N 0.594 121.051 120.500 -0.071 0.000 2.428 101 R HA 0.688 5.027 4.340 -0.000 0.000 0.294 101 R C -0.106 176.220 176.300 0.044 0.000 1.000 101 R CA -0.488 55.684 56.100 0.120 0.000 0.960 101 R CB 1.879 32.288 30.300 0.181 0.000 1.076 101 R HN 0.435 nan 8.270 nan 0.000 0.475 102 S N 1.109 116.894 115.700 0.142 0.000 2.500 102 S HA 0.395 4.865 4.470 -0.000 0.000 0.301 102 S C -0.634 173.971 174.600 0.007 0.000 1.092 102 S CA -0.894 57.325 58.200 0.031 0.000 1.030 102 S CB 0.849 64.077 63.200 0.047 0.000 1.031 102 S HN 0.383 nan 8.310 nan 0.000 0.483 103 R N 2.223 122.689 120.500 -0.057 0.000 2.438 103 R HA 0.452 4.792 4.340 -0.000 0.000 0.287 103 R C -0.018 176.150 176.300 -0.221 0.000 1.077 103 R CA -0.090 55.951 56.100 -0.100 0.000 1.034 103 R CB 0.840 31.090 30.300 -0.084 0.000 0.993 103 R HN 0.593 nan 8.270 nan 0.000 0.459 104 V N -0.722 119.027 119.914 -0.275 0.000 3.182 104 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 104 V C -0.785 175.112 176.094 -0.327 0.000 1.240 104 V CA -0.935 61.095 62.300 -0.449 0.000 1.063 104 V CB 2.553 34.019 31.823 -0.596 0.000 1.076 104 V HN 0.294 nan 8.190 nan 0.000 0.446 105 V N 1.654 121.366 119.914 -0.337 0.000 2.380 105 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 105 V C -0.088 175.893 176.094 -0.189 0.000 1.015 105 V CA -0.449 61.675 62.300 -0.294 0.000 0.834 105 V CB 1.364 32.980 31.823 -0.346 0.000 1.009 105 V HN 0.895 nan 8.190 nan 0.000 0.428 106 V N 8.412 128.194 119.914 -0.219 0.000 2.405 106 V HA 0.441 4.561 4.120 -0.000 0.000 0.264 106 V C -0.385 175.660 176.094 -0.081 0.000 1.048 106 V CA -0.029 62.131 62.300 -0.233 0.000 0.966 106 V CB 0.320 31.951 31.823 -0.320 0.000 1.015 106 V HN 0.768 nan 8.190 nan 0.000 0.477 107 Y N 3.454 123.643 120.300 -0.185 0.000 2.534 107 Y HA 0.700 5.250 4.550 -0.000 0.000 0.329 107 Y C -0.090 175.794 175.900 -0.027 0.000 1.154 107 Y CA -2.424 55.631 58.100 -0.074 0.000 1.192 107 Y CB 0.647 39.100 38.460 -0.012 0.000 1.275 107 Y HN 0.527 nan 8.280 nan 0.000 0.491 108 D N 1.288 121.726 120.400 0.062 0.000 2.374 108 D HA 0.092 4.732 4.640 -0.000 0.000 0.240 108 D C 0.984 177.303 176.300 0.032 0.000 1.229 108 D CA 0.140 54.145 54.000 0.009 0.000 0.895 108 D CB 0.911 41.746 40.800 0.058 0.000 1.046 108 D HN 0.780 nan 8.370 nan 0.000 0.498 109 T N 1.481 115.981 114.554 -0.089 0.000 3.007 109 T HA -0.112 4.237 4.350 -0.000 0.000 0.270 109 T C 1.540 176.283 174.700 0.072 0.000 1.107 109 T CA 0.625 62.724 62.100 -0.001 0.000 1.118 109 T CB -0.067 68.772 68.868 -0.049 0.000 0.889 109 T HN 0.346 nan 8.240 nan 0.000 0.506 110 R N 0.962 121.489 120.500 0.046 0.000 2.323 110 R HA 0.206 4.546 4.340 -0.000 0.000 0.198 110 R C 1.671 177.989 176.300 0.030 0.000 0.988 110 R CA 0.609 56.717 56.100 0.014 0.000 1.041 110 R CB 0.039 30.292 30.300 -0.079 0.000 0.926 110 R HN 0.493 nan 8.270 nan 0.000 0.476 111 K N -1.054 119.388 120.400 0.070 0.000 2.711 111 K HA 0.213 4.533 4.320 -0.000 0.000 0.197 111 K C -0.064 176.606 176.600 0.116 0.000 1.535 111 K CA 0.090 56.422 56.287 0.076 0.000 1.170 111 K CB 0.797 33.339 32.500 0.070 0.000 1.596 111 K HN -0.077 nan 8.250 nan 0.000 0.584 112 L N 1.605 122.944 121.223 0.193 0.000 2.341 112 L HA 0.508 4.847 4.340 -0.000 0.000 0.267 112 L C 0.036 177.106 176.870 0.332 0.000 1.009 112 L CA -0.913 54.077 54.840 0.250 0.000 0.819 112 L CB 1.895 44.150 42.059 0.327 0.000 1.323 112 L HN 0.071 nan 8.230 nan 0.000 0.425 113 S N -0.911 114.915 115.700 0.211 0.000 2.823 113 S HA 0.437 4.907 4.470 -0.000 0.000 0.316 113 S C 0.468 175.071 174.600 0.006 0.000 1.116 113 S CA -0.779 57.543 58.200 0.203 0.000 0.911 113 S CB 1.814 65.089 63.200 0.126 0.000 1.276 113 S HN 0.566 nan 8.310 nan 0.000 0.565 114 E N 1.073 121.275 120.200 0.003 0.000 2.031 114 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 114 E C 1.532 178.101 176.600 -0.051 0.000 0.994 114 E CA 1.040 57.383 56.400 -0.095 0.000 0.800 114 E CB -0.313 29.392 29.700 0.008 0.000 0.752 114 E HN 0.508 nan 8.360 nan 0.000 0.447 115 K N 1.148 121.551 120.400 0.004 0.000 2.520 115 K HA -0.119 4.201 4.320 -0.000 0.000 0.197 115 K C 1.043 177.658 176.600 0.025 0.000 1.043 115 K CA 0.705 57.002 56.287 0.016 0.000 0.944 115 K CB -0.144 32.370 32.500 0.023 0.000 0.770 115 K HN 0.112 nan 8.250 nan 0.000 0.480 116 D N 0.068 120.487 120.400 0.031 0.000 2.354 116 D HA 0.088 4.728 4.640 -0.000 0.000 0.209 116 D C 0.809 177.223 176.300 0.189 0.000 1.015 116 D CA 0.184 54.227 54.000 0.072 0.000 0.867 116 D CB 0.251 41.097 40.800 0.076 0.000 0.933 116 D HN 0.080 nan 8.370 nan 0.000 0.520 117 L N 0.673 121.973 121.223 0.127 0.000 2.469 117 L HA 0.210 4.550 4.340 -0.000 0.000 0.253 117 L C 1.012 177.941 176.870 0.098 0.000 1.143 117 L CA -0.777 54.175 54.840 0.186 0.000 0.804 117 L CB 0.644 42.687 42.059 -0.026 0.000 1.214 117 L HN -0.201 nan 8.230 nan 0.000 0.476 118 E N 0.564 120.678 120.200 -0.143 0.000 2.349 118 E HA 0.119 4.469 4.350 -0.000 0.000 0.262 118 E C 0.131 176.646 176.600 -0.141 0.000 1.088 118 E CA -0.373 55.852 56.400 -0.292 0.000 0.899 118 E CB 0.972 30.103 29.700 -0.949 0.000 1.044 118 E HN 0.302 nan 8.360 nan 0.000 0.420 119 K N -0.026 120.334 120.400 -0.067 0.000 2.379 119 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 119 K C 0.533 177.212 176.600 0.132 0.000 1.031 119 K CA 0.142 56.463 56.287 0.057 0.000 1.037 119 K CB 0.473 32.997 32.500 0.040 0.000 0.824 119 K HN 0.215 nan 8.250 nan 0.000 0.516 120 S N -0.022 115.667 115.700 -0.019 0.000 2.572 120 S HA 0.174 4.644 4.470 -0.000 0.000 0.274 120 S C 0.394 174.944 174.600 -0.083 0.000 1.150 120 S CA -0.592 57.601 58.200 -0.012 0.000 0.944 120 S CB 1.840 65.056 63.200 0.027 0.000 1.071 120 S HN -0.120 nan 8.310 nan 0.000 0.479 121 V N 6.459 126.374 119.914 0.001 0.000 2.982 121 V HA -0.073 4.047 4.120 -0.000 0.000 0.265 121 V C 1.546 177.732 176.094 0.154 0.000 1.122 121 V CA 1.981 64.403 62.300 0.203 0.000 1.143 121 V CB -0.721 31.138 31.823 0.060 0.000 0.726 121 V HN 0.844 nan 8.190 nan 0.000 0.507 122 L N -0.063 121.126 121.223 -0.057 0.000 2.291 122 L HA -0.026 4.313 4.340 -0.000 0.000 0.214 122 L C 2.132 179.107 176.870 0.175 0.000 1.120 122 L CA 0.968 55.805 54.840 -0.005 0.000 0.799 122 L CB -0.606 41.403 42.059 -0.084 0.000 0.925 122 L HN 0.373 nan 8.230 nan 0.000 0.446 123 N N -0.768 117.952 118.700 0.032 0.000 2.446 123 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 123 N C 1.497 177.004 175.510 -0.005 0.000 1.054 123 N CA 0.785 53.834 53.050 -0.002 0.000 0.905 123 N CB 0.010 38.437 38.487 -0.099 0.000 0.973 123 N HN 0.315 nan 8.380 nan 0.000 0.448 124 Y N 1.181 121.480 120.300 -0.002 0.000 2.639 124 Y HA 0.052 4.602 4.550 -0.000 0.000 0.297 124 Y C 1.360 177.291 175.900 0.052 0.000 1.151 124 Y CA 0.012 57.967 58.100 -0.240 0.000 1.335 124 Y CB -0.135 38.173 38.460 -0.252 0.000 0.994 124 Y HN -0.042 nan 8.280 nan 0.000 0.548 125 A N 0.633 123.633 122.820 0.299 0.000 3.245 125 A HA 0.495 4.814 4.320 -0.000 0.000 0.282 125 A C 0.227 177.959 177.584 0.246 0.000 1.417 125 A CA 0.083 52.271 52.037 0.251 0.000 1.149 125 A CB -0.903 18.209 19.000 0.187 0.000 1.155 125 A HN 0.193 nan 8.150 nan 0.000 0.602 126 T N -3.715 110.930 114.554 0.151 0.000 2.883 126 T HA 0.574 4.924 4.350 -0.000 0.000 0.301 126 T C -2.627 171.691 174.700 -0.637 0.000 1.158 126 T CA -1.589 60.441 62.100 -0.115 0.000 1.007 126 T CB 1.701 70.589 68.868 0.033 0.000 1.186 126 T HN -0.098 nan 8.240 nan 0.000 0.499 127 P HA -0.103 nan 4.420 nan 0.000 0.218 127 P C 1.401 178.452 177.300 -0.415 0.000 1.146 127 P CA 1.004 63.536 63.100 -0.947 0.000 0.813 127 P CB 0.118 31.563 31.700 -0.424 0.000 0.778 128 K N -1.193 119.027 120.400 -0.300 0.000 2.152 128 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 128 K C 0.559 176.881 176.600 -0.465 0.000 1.048 128 K CA 1.268 57.344 56.287 -0.351 0.000 0.933 128 K CB -0.347 31.927 32.500 -0.376 0.000 0.721 128 K HN 0.194 nan 8.250 nan 0.000 0.447 129 W N 1.859 123.114 121.300 -0.075 0.000 3.067 129 W HA 0.232 4.892 4.660 -0.000 0.000 0.417 129 W C -0.319 176.237 176.519 0.062 0.000 1.029 129 W CA -0.903 56.464 57.345 0.037 0.000 1.992 129 W CB 0.322 29.866 29.460 0.140 0.000 1.122 129 W HN -0.161 nan 8.180 nan 0.000 0.681 130 K N 2.372 122.850 120.400 0.131 0.000 2.366 130 K HA -0.089 4.231 4.320 -0.000 0.000 0.279 130 K C 0.637 177.345 176.600 0.180 0.000 1.098 130 K CA 0.856 57.270 56.287 0.213 0.000 1.087 130 K CB -0.554 32.048 32.500 0.170 0.000 0.901 130 K HN 0.165 nan 8.250 nan 0.000 0.463 131 N N 3.487 122.310 118.700 0.206 0.000 2.776 131 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 131 N C -0.521 175.088 175.510 0.166 0.000 1.111 131 N CA 1.052 54.190 53.050 0.148 0.000 0.711 131 N CB -0.835 37.709 38.487 0.096 0.000 1.065 131 N HN 0.741 nan 8.380 nan 0.000 0.556 132 R N -0.537 120.113 120.500 0.249 0.000 2.549 132 R HA 0.342 4.682 4.340 -0.000 0.000 0.361 132 R C -0.366 176.150 176.300 0.361 0.000 0.969 132 R CA -0.269 56.016 56.100 0.310 0.000 1.158 132 R CB 1.045 31.569 30.300 0.372 0.000 1.456 132 R HN 0.120 nan 8.270 nan 0.000 0.540 133 I N 0.456 121.191 120.570 0.275 0.000 2.534 133 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 133 I C -0.558 175.639 176.117 0.133 0.000 1.094 133 I CA -0.621 60.764 61.300 0.142 0.000 1.055 133 I CB 1.695 39.759 38.000 0.108 0.000 1.225 133 I HN 0.060 nan 8.210 nan 0.000 0.435 134 G N 6.205 115.045 108.800 0.066 0.000 2.434 134 G HA2 0.629 4.589 3.960 -0.000 0.000 0.330 134 G HA3 0.629 4.589 3.960 -0.000 0.000 0.330 134 G C -1.656 173.253 174.900 0.016 0.000 1.155 134 G CA -0.423 44.726 45.100 0.082 0.000 0.917 134 G HN 0.679 nan 8.290 nan 0.000 0.493 135 Y N -2.105 118.163 120.300 -0.053 0.000 2.609 135 Y HA 0.619 5.169 4.550 -0.000 0.000 0.336 135 Y C -0.999 174.707 175.900 -0.325 0.000 1.129 135 Y CA -1.620 56.318 58.100 -0.271 0.000 1.040 135 Y CB 1.550 39.719 38.460 -0.484 0.000 1.310 135 Y HN 0.349 nan 8.280 nan 0.000 0.460 136 V N 3.461 123.202 119.914 -0.288 0.000 2.239 136 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 136 V C -1.710 174.158 176.094 -0.377 0.000 1.056 136 V CA -1.579 60.565 62.300 -0.262 0.000 0.830 136 V CB 0.893 32.614 31.823 -0.169 0.000 1.090 136 V HN 0.789 nan 8.190 nan 0.000 0.459 137 P HA -0.105 nan 4.420 nan 0.000 0.228 137 P C 1.037 178.335 177.300 -0.003 0.000 1.151 137 P CA 1.222 64.181 63.100 -0.235 0.000 0.770 137 P CB 0.143 31.835 31.700 -0.014 0.000 0.786 138 T N -5.244 109.297 114.554 -0.022 0.000 3.129 138 T HA 0.189 4.538 4.350 -0.000 0.000 0.267 138 T C 0.649 175.382 174.700 0.056 0.000 1.018 138 T CA -0.376 61.743 62.100 0.031 0.000 0.903 138 T CB -0.437 68.433 68.868 0.004 0.000 1.067 138 T HN -0.062 nan 8.240 nan 0.000 0.549 139 S N -0.000 115.742 115.700 0.071 0.000 2.562 139 S HA 0.558 5.028 4.470 -0.000 0.000 0.275 139 S C 1.713 176.409 174.600 0.160 0.000 1.281 139 S CA -0.121 58.136 58.200 0.095 0.000 1.045 139 S CB 0.796 64.032 63.200 0.061 0.000 0.962 139 S HN 0.438 nan 8.310 nan 0.000 0.503 140 G N 2.808 111.692 108.800 0.140 0.000 2.422 140 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 140 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 140 G C 1.449 176.437 174.900 0.146 0.000 1.140 140 G CA 0.757 45.938 45.100 0.136 0.000 0.775 140 G HN 0.914 nan 8.290 nan 0.000 0.545 141 A N 0.264 123.185 122.820 0.168 0.000 1.929 141 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 141 A C 2.083 179.779 177.584 0.186 0.000 1.176 141 A CA 1.218 53.350 52.037 0.158 0.000 0.628 141 A CB -0.457 18.638 19.000 0.157 0.000 0.816 141 A HN 0.322 nan 8.150 nan 0.000 0.444 142 F N 0.262 120.256 119.950 0.074 0.000 2.102 142 F HA -0.157 4.369 4.527 -0.000 0.000 0.298 142 F C 1.876 177.745 175.800 0.115 0.000 1.105 142 F CA 1.689 59.755 58.000 0.110 0.000 1.239 142 F CB -0.454 38.603 39.000 0.095 0.000 0.991 142 F HN 0.206 nan 8.300 nan 0.000 0.474 143 L N 0.708 122.022 121.223 0.151 0.000 2.042 143 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 143 L C 2.308 179.165 176.870 -0.022 0.000 1.076 143 L CA 1.903 56.764 54.840 0.036 0.000 0.749 143 L CB -0.923 41.190 42.059 0.090 0.000 0.893 143 L HN 0.107 nan 8.230 nan 0.000 0.432 144 E N -0.748 119.461 120.200 0.014 0.000 2.153 144 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 144 E C 2.100 178.666 176.600 -0.057 0.000 0.988 144 E CA 1.150 57.548 56.400 -0.002 0.000 0.811 144 E CB -0.171 29.545 29.700 0.027 0.000 0.746 144 E HN 0.575 nan 8.360 nan 0.000 0.466 145 Q N 0.947 120.690 119.800 -0.095 0.000 2.084 145 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 145 Q C 2.131 177.980 176.000 -0.252 0.000 0.978 145 Q CA 1.204 56.894 55.803 -0.189 0.000 0.844 145 Q CB -0.332 28.288 28.738 -0.196 0.000 0.898 145 Q HN 0.306 nan 8.270 nan 0.000 0.426 146 I N -0.611 119.826 120.570 -0.222 0.000 2.163 146 I HA -0.304 3.865 4.170 -0.000 0.000 0.243 146 I C 2.105 178.148 176.117 -0.124 0.000 1.085 146 I CA 1.184 62.385 61.300 -0.165 0.000 1.347 146 I CB -0.544 37.365 38.000 -0.151 0.000 1.044 146 I HN 0.066 nan 8.210 nan 0.000 0.408 147 V N 1.210 121.074 119.914 -0.084 0.000 2.324 147 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 147 V C 2.747 178.819 176.094 -0.036 0.000 1.060 147 V CA 2.157 64.439 62.300 -0.029 0.000 1.042 147 V CB -1.181 30.641 31.823 -0.002 0.000 0.650 147 V HN 0.533 nan 8.190 nan 0.000 0.450 148 A N -0.018 122.758 122.820 -0.073 0.000 1.858 148 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 148 A C 2.180 179.705 177.584 -0.099 0.000 1.190 148 A CA 2.002 53.993 52.037 -0.077 0.000 0.617 148 A CB -0.599 18.341 19.000 -0.100 0.000 0.827 148 A HN 0.500 nan 8.150 nan 0.000 0.443 149 I N -0.093 120.380 120.570 -0.162 0.000 2.335 149 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 149 I C 2.239 178.308 176.117 -0.081 0.000 1.129 149 I CA 1.181 62.379 61.300 -0.171 0.000 1.402 149 I CB -0.303 37.535 38.000 -0.270 0.000 1.069 149 I HN 0.167 nan 8.210 nan 0.000 0.424 150 V N 0.695 120.583 119.914 -0.042 0.000 2.379 150 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 150 V C 2.310 178.421 176.094 0.029 0.000 1.044 150 V CA 1.705 64.023 62.300 0.031 0.000 1.036 150 V CB -0.630 31.256 31.823 0.105 0.000 0.664 150 V HN 0.396 nan 8.190 nan 0.000 0.453 151 K N -0.169 120.237 120.400 0.009 0.000 2.155 151 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 151 K C 1.956 178.551 176.600 -0.009 0.000 1.052 151 K CA 1.022 57.312 56.287 0.005 0.000 0.948 151 K CB -0.068 32.435 32.500 0.005 0.000 0.728 151 K HN 0.382 nan 8.250 nan 0.000 0.448 152 L N 0.110 121.317 121.223 -0.026 0.000 2.253 152 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 152 L C 1.908 178.759 176.870 -0.030 0.000 1.078 152 L CA 0.621 55.442 54.840 -0.032 0.000 0.805 152 L CB 0.078 42.106 42.059 -0.052 0.000 0.963 152 L HN -0.032 nan 8.230 nan 0.000 0.459 153 K N -0.358 120.021 120.400 -0.035 0.000 2.436 153 K HA 0.416 4.736 4.320 -0.000 0.000 0.198 153 K C 0.612 177.209 176.600 -0.005 0.000 1.174 153 K CA 0.821 57.092 56.287 -0.026 0.000 0.951 153 K CB 1.637 34.110 32.500 -0.046 0.000 1.040 153 K HN 0.221 nan 8.250 nan 0.000 0.536 154 G N 1.386 110.190 108.800 0.007 0.000 2.392 154 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.677 154 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.677 154 G C 0.112 175.047 174.900 0.059 0.000 1.334 154 G CA -0.135 44.984 45.100 0.032 0.000 0.961 154 G HN -0.002 nan 8.290 nan 0.000 0.616 155 E N -0.184 120.075 120.200 0.099 0.000 2.150 155 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 155 E C 2.593 179.237 176.600 0.073 0.000 0.985 155 E CA 1.830 58.311 56.400 0.135 0.000 0.814 155 E CB -0.159 29.672 29.700 0.218 0.000 0.752 155 E HN 0.877 nan 8.360 nan 0.000 0.466 156 A N 1.599 124.454 122.820 0.058 0.000 1.845 156 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 156 A C 2.482 180.096 177.584 0.050 0.000 1.195 156 A CA 1.960 54.026 52.037 0.048 0.000 0.616 156 A CB -1.034 17.990 19.000 0.039 0.000 0.832 156 A HN 0.397 nan 8.150 nan 0.000 0.443 157 A N -0.125 122.721 122.820 0.042 0.000 1.917 157 A HA 0.022 4.342 4.320 -0.000 0.000 0.219 157 A C 2.528 180.151 177.584 0.067 0.000 1.182 157 A CA 2.667 54.730 52.037 0.044 0.000 0.633 157 A CB -1.181 17.826 19.000 0.011 0.000 0.819 157 A HN 1.219 nan 8.150 nan 0.000 0.448 158 A N -0.822 122.024 122.820 0.043 0.000 1.908 158 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 158 A C 2.166 179.807 177.584 0.095 0.000 1.181 158 A CA 1.847 53.914 52.037 0.051 0.000 0.627 158 A CB -0.573 18.421 19.000 -0.011 0.000 0.818 158 A HN 0.764 nan 8.150 nan 0.000 0.445 159 L N -0.181 121.076 121.223 0.056 0.000 2.072 159 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 159 L C 2.282 179.191 176.870 0.064 0.000 1.079 159 L CA 2.514 57.379 54.840 0.040 0.000 0.752 159 L CB -0.529 41.545 42.059 0.025 0.000 0.906 159 L HN 0.462 nan 8.230 nan 0.000 0.436 160 K N -1.329 119.125 120.400 0.091 0.000 2.044 160 K HA -0.294 4.025 4.320 -0.000 0.000 0.210 160 K C 2.127 178.822 176.600 0.158 0.000 1.049 160 K CA 2.199 58.550 56.287 0.107 0.000 0.927 160 K CB -0.643 31.922 32.500 0.108 0.000 0.713 160 K HN 0.471 nan 8.250 nan 0.000 0.443 161 W N 1.757 123.051 121.300 -0.009 0.000 2.354 161 W HA -0.181 4.478 4.660 -0.001 0.000 0.315 161 W C 1.636 178.142 176.519 -0.021 0.000 1.206 161 W CA 1.559 58.900 57.345 -0.007 0.000 1.290 161 W CB -0.542 28.894 29.460 -0.041 0.000 1.152 161 W HN 0.039 nan 8.180 nan 0.000 0.489 162 L N 0.649 121.856 121.223 -0.028 0.000 1.990 162 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 162 L C 2.483 179.222 176.870 -0.218 0.000 1.072 162 L CA 2.032 56.729 54.840 -0.238 0.000 0.755 162 L CB -1.159 40.849 42.059 -0.085 0.000 0.889 162 L HN -0.049 nan 8.230 nan 0.000 0.432 163 K N -0.091 120.250 120.400 -0.099 0.000 2.280 163 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 163 K C 2.052 178.587 176.600 -0.108 0.000 1.047 163 K CA 0.932 57.164 56.287 -0.093 0.000 0.942 163 K CB -0.279 32.196 32.500 -0.041 0.000 0.739 163 K HN 0.441 nan 8.250 nan 0.000 0.457 164 G N 1.400 110.158 108.800 -0.070 0.000 2.404 164 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.214 164 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.214 164 G C 1.456 176.353 174.900 -0.004 0.000 1.189 164 G CA 0.259 45.385 45.100 0.043 0.000 0.789 164 G HN 0.073 nan 8.290 nan 0.000 0.533 165 L N 0.252 121.328 121.223 -0.245 0.000 2.046 165 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 165 L C 2.753 179.509 176.870 -0.190 0.000 1.077 165 L CA 1.476 56.132 54.840 -0.307 0.000 0.747 165 L CB -0.353 41.178 42.059 -0.880 0.000 0.896 165 L HN 0.195 nan 8.230 nan 0.000 0.432 166 K N 0.531 120.774 120.400 -0.260 0.000 2.063 166 K HA -0.215 4.104 4.320 -0.000 0.000 0.208 166 K C 2.073 178.593 176.600 -0.134 0.000 1.048 166 K CA 1.506 57.714 56.287 -0.132 0.000 0.928 166 K CB -0.154 32.260 32.500 -0.142 0.000 0.713 166 K HN 0.088 nan 8.250 nan 0.000 0.442 167 E N -1.154 118.876 120.200 -0.284 0.000 2.216 167 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 167 E C 1.220 177.462 176.600 -0.598 0.000 0.988 167 E CA 1.044 57.137 56.400 -0.512 0.000 0.834 167 E CB 0.156 29.381 29.700 -0.792 0.000 0.772 167 E HN 0.503 nan 8.360 nan 0.000 0.479 168 Y N -1.135 119.194 120.300 0.049 0.000 2.769 168 Y HA 0.278 4.828 4.550 -0.000 0.000 0.266 168 Y C 1.617 177.585 175.900 0.114 0.000 1.091 168 Y CA -0.044 58.105 58.100 0.081 0.000 1.272 168 Y CB -0.687 37.839 38.460 0.111 0.000 1.469 168 Y HN -0.103 nan 8.280 nan 0.000 0.475 169 G N 1.462 110.458 108.800 0.327 0.000 2.680 169 G HA2 0.169 4.128 3.960 -0.000 0.000 0.274 169 G HA3 0.169 4.128 3.960 -0.000 0.000 0.274 169 G C -0.686 174.314 174.900 0.166 0.000 1.292 169 G CA -0.187 45.110 45.100 0.328 0.000 1.007 169 G HN 0.134 nan 8.290 nan 0.000 0.578 170 K N 0.393 120.748 120.400 -0.074 0.000 2.507 170 K HA 0.402 4.722 4.320 -0.000 0.000 0.251 170 K C -2.699 173.326 176.600 -0.959 0.000 0.943 170 K CA -1.911 54.142 56.287 -0.391 0.000 0.794 170 K CB 2.944 35.302 32.500 -0.236 0.000 1.188 170 K HN 0.279 nan 8.250 nan 0.000 0.428 171 P HA 0.233 nan 4.420 nan 0.000 0.281 171 P C -1.410 175.245 177.300 -1.075 0.000 1.249 171 P CA -0.256 62.157 63.100 -1.145 0.000 0.810 171 P CB 0.807 32.089 31.700 -0.697 0.000 1.008 172 Y N -0.838 119.213 120.300 -0.414 0.000 2.534 172 Y HA 0.428 4.978 4.550 -0.001 0.000 0.345 172 Y C 1.468 177.237 175.900 -0.219 0.000 1.031 172 Y CA -0.767 57.171 58.100 -0.271 0.000 1.022 172 Y CB 1.327 39.631 38.460 -0.259 0.000 1.292 172 Y HN 0.420 nan 8.280 nan 0.000 0.459 173 A N 2.267 125.076 122.820 -0.019 0.000 1.849 173 A HA -0.119 4.200 4.320 -0.000 0.000 0.216 173 A C 0.800 178.352 177.584 -0.054 0.000 1.225 173 A CA 1.841 53.853 52.037 -0.042 0.000 0.653 173 A CB -0.482 18.502 19.000 -0.026 0.000 0.844 173 A HN 0.574 nan 8.150 nan 0.000 0.453 174 K N -1.398 118.964 120.400 -0.064 0.000 2.313 174 K HA 0.344 4.664 4.320 -0.000 0.000 0.235 174 K C 0.051 176.520 176.600 -0.219 0.000 1.035 174 K CA -0.661 55.555 56.287 -0.118 0.000 0.868 174 K CB 0.343 32.796 32.500 -0.078 0.000 1.232 174 K HN 0.207 nan 8.250 nan 0.000 0.459 175 N N 0.740 119.205 118.700 -0.391 0.000 2.137 175 N HA -0.174 4.565 4.740 -0.000 0.000 0.190 175 N C 1.532 176.765 175.510 -0.463 0.000 1.017 175 N CA 2.061 54.770 53.050 -0.567 0.000 0.859 175 N CB -0.238 37.551 38.487 -1.162 0.000 1.002 175 N HN 0.722 nan 8.380 nan 0.000 0.428 176 S N 0.341 115.824 115.700 -0.361 0.000 2.382 176 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 176 S C 2.217 176.690 174.600 -0.211 0.000 1.027 176 S CA 0.854 58.940 58.200 -0.190 0.000 0.991 176 S CB -0.702 62.475 63.200 -0.038 0.000 0.823 176 S HN 0.042 nan 8.310 nan 0.000 0.469 177 V N 2.143 121.943 119.914 -0.189 0.000 2.515 177 V HA -0.045 4.074 4.120 -0.000 0.000 0.250 177 V C 2.951 178.835 176.094 -0.349 0.000 1.058 177 V CA 1.468 63.661 62.300 -0.178 0.000 1.064 177 V CB -1.277 30.506 31.823 -0.067 0.000 0.675 177 V HN 0.655 nan 8.190 nan 0.000 0.461 178 A N -0.144 122.417 122.820 -0.432 0.000 1.930 178 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 178 A C 2.063 179.348 177.584 -0.499 0.000 1.176 178 A CA 1.454 53.081 52.037 -0.683 0.000 0.632 178 A CB -0.449 18.260 19.000 -0.485 0.000 0.819 178 A HN 0.437 nan 8.150 nan 0.000 0.445 179 L N -0.804 120.209 121.223 -0.350 0.000 2.275 179 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 179 L C 1.860 178.567 176.870 -0.271 0.000 1.119 179 L CA 1.727 56.408 54.840 -0.265 0.000 0.790 179 L CB -0.497 41.441 42.059 -0.202 0.000 0.919 179 L HN 0.304 nan 8.230 nan 0.000 0.443 180 Q N -0.862 118.756 119.800 -0.303 0.000 2.424 180 Q HA 0.189 4.528 4.340 -0.000 0.000 0.204 180 Q C 2.132 178.016 176.000 -0.192 0.000 0.933 180 Q CA 0.904 56.563 55.803 -0.241 0.000 0.929 180 Q CB 0.091 28.701 28.738 -0.214 0.000 1.037 180 Q HN 0.626 nan 8.270 nan 0.000 0.511 181 A N 0.022 122.669 122.820 -0.289 0.000 1.897 181 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 181 A C 2.254 179.746 177.584 -0.153 0.000 1.181 181 A CA 1.187 53.068 52.037 -0.260 0.000 0.620 181 A CB -0.315 18.354 19.000 -0.552 0.000 0.821 181 A HN 0.177 nan 8.150 nan 0.000 0.443 182 V N -0.096 119.720 119.914 -0.163 0.000 2.323 182 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 182 V C 2.519 178.599 176.094 -0.024 0.000 1.041 182 V CA 2.155 64.407 62.300 -0.080 0.000 1.025 182 V CB -0.752 31.016 31.823 -0.091 0.000 0.656 182 V HN 0.634 nan 8.190 nan 0.000 0.451 183 E N 1.260 121.453 120.200 -0.012 0.000 2.118 183 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 183 E C 1.844 178.491 176.600 0.078 0.000 0.992 183 E CA 1.451 57.901 56.400 0.083 0.000 0.804 183 E CB -0.303 29.460 29.700 0.105 0.000 0.741 183 E HN 0.557 nan 8.360 nan 0.000 0.458 184 N N -0.681 118.030 118.700 0.019 0.000 2.461 184 N HA 0.049 4.788 4.740 -0.000 0.000 0.188 184 N C 0.672 176.185 175.510 0.005 0.000 1.134 184 N CA 0.958 54.020 53.050 0.019 0.000 0.878 184 N CB 0.745 39.232 38.487 -0.000 0.000 0.972 184 N HN 0.306 nan 8.380 nan 0.000 0.456 185 G N 1.082 109.882 108.800 -0.001 0.000 2.136 185 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.242 185 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.242 185 G C 0.788 175.691 174.900 0.005 0.000 0.989 185 G CA 0.436 45.534 45.100 -0.002 0.000 0.682 185 G HN 0.408 nan 8.290 nan 0.000 0.522 186 E N -0.901 119.299 120.200 0.001 0.000 2.046 186 E HA 0.246 4.596 4.350 -0.000 0.000 0.190 186 E C 1.223 177.848 176.600 0.042 0.000 0.982 186 E CA 1.004 57.416 56.400 0.020 0.000 0.800 186 E CB 0.631 30.344 29.700 0.022 0.000 0.756 186 E HN 0.642 nan 8.360 nan 0.000 0.449 187 I N 0.151 120.739 120.570 0.031 0.000 2.686 187 I HA 0.040 4.210 4.170 -0.000 0.000 0.295 187 I C -0.614 175.543 176.117 0.066 0.000 1.114 187 I CA -0.529 60.810 61.300 0.066 0.000 1.038 187 I CB 2.005 40.060 38.000 0.092 0.000 1.238 187 I HN -0.192 nan 8.210 nan 0.000 0.420 188 D N 4.665 125.139 120.400 0.123 0.000 2.221 188 D HA 0.036 4.676 4.640 -0.000 0.000 0.204 188 D C 0.294 176.699 176.300 0.174 0.000 0.982 188 D CA 1.633 55.734 54.000 0.168 0.000 0.857 188 D CB 0.159 41.107 40.800 0.246 0.000 0.934 188 D HN 0.559 nan 8.370 nan 0.000 0.475 189 A N -1.304 121.587 122.820 0.118 0.000 2.493 189 A HA 0.847 5.166 4.320 -0.000 0.000 0.300 189 A C -1.646 175.885 177.584 -0.088 0.000 1.152 189 A CA -0.108 51.939 52.037 0.017 0.000 0.643 189 A CB 1.017 20.010 19.000 -0.012 0.000 1.316 189 A HN 0.200 nan 8.150 nan 0.000 0.469 190 A N -0.713 121.996 122.820 -0.185 0.000 2.601 190 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 190 A C -2.164 175.278 177.584 -0.237 0.000 1.075 190 A CA -0.482 51.438 52.037 -0.195 0.000 0.671 190 A CB 0.800 19.669 19.000 -0.219 0.000 1.277 190 A HN 1.094 nan 8.150 nan 0.000 0.417 191 L N 2.245 123.376 121.223 -0.153 0.000 2.262 191 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 191 L C 0.138 176.959 176.870 -0.082 0.000 1.035 191 L CA 0.106 54.890 54.840 -0.094 0.000 0.820 191 L CB -0.393 41.726 42.059 0.100 0.000 1.204 191 L HN 0.816 nan 8.230 nan 0.000 0.424 192 I N 0.213 120.704 120.570 -0.132 0.000 3.493 192 I HA 0.626 4.796 4.170 -0.000 0.000 0.315 192 I C -0.651 175.376 176.117 -0.150 0.000 1.202 192 I CA -1.094 60.111 61.300 -0.159 0.000 0.943 192 I CB 2.173 40.043 38.000 -0.217 0.000 1.349 192 I HN 0.221 nan 8.210 nan 0.000 0.480 193 N N 2.874 121.465 118.700 -0.181 0.000 2.430 193 N HA 0.196 4.935 4.740 -0.000 0.000 0.292 193 N C 0.525 175.918 175.510 -0.194 0.000 1.051 193 N CA -0.512 52.411 53.050 -0.211 0.000 0.917 193 N CB 1.417 39.667 38.487 -0.394 0.000 1.164 193 N HN 0.793 nan 8.380 nan 0.000 0.484 194 N N 2.394 121.058 118.700 -0.059 0.000 2.205 194 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 194 N C 1.283 176.968 175.510 0.292 0.000 1.015 194 N CA 1.605 54.745 53.050 0.151 0.000 0.862 194 N CB -0.306 38.398 38.487 0.362 0.000 0.986 194 N HN 0.712 nan 8.380 nan 0.000 0.429 195 Y N -0.972 119.461 120.300 0.222 0.000 2.314 195 Y HA 0.068 4.618 4.550 -0.001 0.000 0.293 195 Y C 1.866 177.796 175.900 0.050 0.000 1.129 195 Y CA 0.339 58.478 58.100 0.066 0.000 1.201 195 Y CB -1.214 37.185 38.460 -0.100 0.000 0.999 195 Y HN -0.130 nan 8.280 nan 0.000 0.541 196 Y N -1.086 119.062 120.300 -0.253 0.000 2.403 196 Y HA -0.170 4.380 4.550 -0.001 0.000 0.291 196 Y C 2.077 178.038 175.900 0.102 0.000 1.143 196 Y CA 1.316 59.374 58.100 -0.069 0.000 1.257 196 Y CB -0.357 37.979 38.460 -0.207 0.000 0.984 196 Y HN 0.397 nan 8.280 nan 0.000 0.550 197 W N -0.458 120.891 121.300 0.081 0.000 2.619 197 W HA -0.061 4.599 4.660 0.000 0.000 0.309 197 W C 2.504 179.115 176.519 0.153 0.000 1.126 197 W CA 1.366 58.766 57.345 0.093 0.000 1.472 197 W CB -0.897 28.540 29.460 -0.038 0.000 1.164 197 W HN -0.045 nan 8.180 nan 0.000 0.503 198 H N 0.273 119.460 119.070 0.196 0.000 2.407 198 H HA -0.258 4.297 4.556 -0.001 0.000 0.293 198 H C 2.011 177.367 175.328 0.048 0.000 1.122 198 H CA 2.257 58.310 56.048 0.008 0.000 1.232 198 H CB -1.038 28.764 29.762 0.066 0.000 1.361 198 H HN 0.316 nan 8.280 nan 0.000 0.498 199 A N 0.625 123.545 122.820 0.167 0.000 1.929 199 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 199 A C 2.283 179.919 177.584 0.087 0.000 1.176 199 A CA 1.072 53.204 52.037 0.158 0.000 0.628 199 A CB -0.744 18.307 19.000 0.085 0.000 0.816 199 A HN 0.335 nan 8.150 nan 0.000 0.444 200 F N 1.160 121.031 119.950 -0.131 0.000 2.060 200 F HA 0.025 4.551 4.527 -0.001 0.000 0.295 200 F C 2.507 178.137 175.800 -0.282 0.000 1.120 200 F CA 1.143 59.038 58.000 -0.175 0.000 1.205 200 F CB -0.831 38.068 39.000 -0.169 0.000 0.986 200 F HN 0.222 nan 8.300 nan 0.000 0.470 201 A N 0.641 123.022 122.820 -0.731 0.000 1.978 201 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 201 A C 2.394 179.676 177.584 -0.502 0.000 1.170 201 A CA 1.917 53.449 52.037 -0.843 0.000 0.636 201 A CB -0.979 17.303 19.000 -1.196 0.000 0.810 201 A HN 0.536 nan 8.150 nan 0.000 0.448 202 R N -0.229 120.089 120.500 -0.303 0.000 2.092 202 R HA -0.154 4.185 4.340 -0.000 0.000 0.231 202 R C 2.153 178.340 176.300 -0.188 0.000 1.119 202 R CA 1.752 57.741 56.100 -0.184 0.000 0.970 202 R CB -0.254 30.018 30.300 -0.046 0.000 0.864 202 R HN 0.728 nan 8.270 nan 0.000 0.440 203 E N 0.155 120.238 120.200 -0.196 0.000 2.028 203 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 203 E C 1.281 177.750 176.600 -0.219 0.000 0.984 203 E CA 0.936 57.240 56.400 -0.160 0.000 0.800 203 E CB 0.219 29.866 29.700 -0.088 0.000 0.758 203 E HN 0.142 nan 8.360 nan 0.000 0.448 204 K N -0.101 120.071 120.400 -0.380 0.000 2.366 204 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 204 K C 0.485 176.910 176.600 -0.292 0.000 1.044 204 K CA 0.812 56.881 56.287 -0.363 0.000 0.973 204 K CB 0.561 32.712 32.500 -0.583 0.000 0.767 204 K HN 0.298 nan 8.250 nan 0.000 0.475 205 G N 1.057 109.676 108.800 -0.301 0.000 3.190 205 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.686 205 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.686 205 G C 0.362 175.112 174.900 -0.249 0.000 1.033 205 G CA -0.106 44.858 45.100 -0.226 0.000 0.797 205 G HN -0.020 nan 8.290 nan 0.000 0.567 206 V N 2.372 122.159 119.914 -0.212 0.000 2.546 206 V HA -0.180 3.940 4.120 -0.000 0.000 0.254 206 V C 2.410 178.432 176.094 -0.120 0.000 1.076 206 V CA 2.959 65.158 62.300 -0.168 0.000 1.087 206 V CB -0.110 31.661 31.823 -0.087 0.000 0.674 206 V HN 0.781 nan 8.190 nan 0.000 0.470 207 Q N 0.242 119.974 119.800 -0.113 0.000 2.515 207 Q HA -0.043 4.297 4.340 -0.000 0.000 0.212 207 Q C 1.056 176.969 176.000 -0.144 0.000 0.970 207 Q CA 1.207 56.953 55.803 -0.095 0.000 0.941 207 Q CB -0.401 28.296 28.738 -0.068 0.000 0.998 207 Q HN 0.871 nan 8.270 nan 0.000 0.518 208 N N -1.086 117.496 118.700 -0.197 0.000 2.159 208 N HA 0.086 4.826 4.740 -0.000 0.000 0.217 208 N C -0.706 174.601 175.510 -0.339 0.000 1.223 208 N CA -0.045 52.855 53.050 -0.250 0.000 0.896 208 N CB 1.319 39.697 38.487 -0.182 0.000 1.064 208 N HN -0.152 nan 8.380 nan 0.000 0.518 209 V N 1.910 121.658 119.914 -0.276 0.000 2.364 209 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 209 V C 0.353 176.380 176.094 -0.113 0.000 1.036 209 V CA -0.419 61.801 62.300 -0.133 0.000 0.880 209 V CB 0.820 32.619 31.823 -0.041 0.000 0.991 209 V HN 0.383 nan 8.190 nan 0.000 0.460 210 H N 2.643 121.786 119.070 0.122 0.000 2.538 210 H HA 0.171 4.727 4.556 -0.000 0.000 0.286 210 H C 0.841 176.181 175.328 0.019 0.000 1.035 210 H CA 0.345 56.431 56.048 0.064 0.000 1.169 210 H CB 0.318 30.110 29.762 0.050 0.000 1.417 210 H HN 0.740 nan 8.280 nan 0.000 0.567 211 T N -1.416 113.228 114.554 0.149 0.000 2.907 211 T HA 0.715 5.065 4.350 -0.000 0.000 0.292 211 T C 0.039 174.620 174.700 -0.199 0.000 1.043 211 T CA -1.114 60.948 62.100 -0.064 0.000 1.003 211 T CB 3.117 71.990 68.868 0.009 0.000 1.084 211 T HN -0.026 nan 8.240 nan 0.000 0.483 212 R N 0.688 120.774 120.500 -0.690 0.000 2.836 212 R HA 0.581 4.921 4.340 -0.000 0.000 0.269 212 R C -0.998 174.804 176.300 -0.831 0.000 1.010 212 R CA -0.959 54.670 56.100 -0.785 0.000 0.930 212 R CB 1.876 31.890 30.300 -0.477 0.000 1.218 212 R HN 0.694 nan 8.270 nan 0.000 0.473 213 L N 1.433 122.212 121.223 -0.739 0.000 2.325 213 L HA 0.448 4.787 4.340 -0.000 0.000 0.279 213 L C 0.453 177.300 176.870 -0.039 0.000 1.054 213 L CA -0.685 53.881 54.840 -0.456 0.000 0.804 213 L CB 1.147 42.894 42.059 -0.521 0.000 1.200 213 L HN 0.459 nan 8.230 nan 0.000 0.436 214 N N 2.068 120.675 118.700 -0.155 0.000 2.314 214 N HA 0.465 5.204 4.740 -0.000 0.000 0.304 214 N C -1.797 173.527 175.510 -0.310 0.000 1.073 214 N CA -0.377 52.640 53.050 -0.055 0.000 0.822 214 N CB 1.803 40.236 38.487 -0.089 0.000 1.280 214 N HN 0.240 nan 8.380 nan 0.000 0.489 215 F N 2.106 122.054 119.950 -0.003 0.000 2.477 215 F HA 0.221 4.748 4.527 -0.001 0.000 0.335 215 F C 1.437 177.210 175.800 -0.044 0.000 1.130 215 F CA -0.944 57.042 58.000 -0.024 0.000 0.948 215 F CB 1.588 40.583 39.000 -0.008 0.000 1.154 215 F HN 0.302 nan 8.300 nan 0.000 0.439 216 V N 1.242 121.179 119.914 0.039 0.000 2.667 216 V HA 0.050 4.170 4.120 -0.000 0.000 0.252 216 V C 1.376 177.344 176.094 -0.211 0.000 1.065 216 V CA 0.605 62.865 62.300 -0.066 0.000 1.083 216 V CB -0.909 30.830 31.823 -0.140 0.000 0.692 216 V HN 0.928 nan 8.190 nan 0.000 0.468 217 R N 0.130 120.540 120.500 -0.149 0.000 3.650 217 R HA -0.334 4.006 4.340 -0.000 0.000 0.550 217 R C 0.739 176.792 176.300 -0.412 0.000 0.241 217 R CA 1.509 57.514 56.100 -0.158 0.000 1.706 217 R CB -1.712 28.584 30.300 -0.008 0.000 0.943 217 R HN 1.214 nan 8.270 nan 0.000 0.591 218 H N 1.241 120.313 119.070 0.004 0.000 2.557 218 H HA -0.177 4.379 4.556 -0.000 0.000 0.319 218 H C -0.117 175.203 175.328 -0.013 0.000 1.102 218 H CA 1.121 57.166 56.048 -0.006 0.000 1.126 218 H CB -1.201 28.557 29.762 -0.007 0.000 1.498 218 H HN 0.600 nan 8.280 nan 0.000 0.411 219 R N -2.587 117.905 120.500 -0.014 0.000 3.847 219 R HA -0.226 4.114 4.340 -0.000 0.000 0.304 219 R C -0.038 176.232 176.300 -0.049 0.000 1.203 219 R CA 1.305 57.396 56.100 -0.015 0.000 0.835 219 R CB -2.514 27.805 30.300 0.032 0.000 1.253 219 R HN 0.849 nan 8.270 nan 0.000 0.516 220 D N 0.150 120.441 120.400 -0.183 0.000 2.362 220 D HA 0.165 4.805 4.640 -0.000 0.000 0.242 220 D C -1.115 175.089 176.300 -0.160 0.000 1.132 220 D CA -1.623 52.264 54.000 -0.187 0.000 0.907 220 D CB 0.884 41.441 40.800 -0.406 0.000 1.195 220 D HN -0.122 nan 8.370 nan 0.000 0.429 221 P HA 0.027 nan 4.420 nan 0.000 0.217 221 P C 1.030 178.198 177.300 -0.219 0.000 1.150 221 P CA 1.037 64.018 63.100 -0.198 0.000 0.832 221 P CB 0.157 31.697 31.700 -0.266 0.000 0.787 222 G N -0.496 108.171 108.800 -0.222 0.000 2.776 222 G HA2 0.001 3.961 3.960 -0.000 0.000 0.209 222 G HA3 0.001 3.961 3.960 -0.000 0.000 0.209 222 G C 1.172 175.988 174.900 -0.140 0.000 1.145 222 G CA 0.538 45.530 45.100 -0.181 0.000 0.791 222 G HN 0.328 nan 8.290 nan 0.000 0.530 223 A N -0.020 122.713 122.820 -0.145 0.000 2.379 223 A HA 0.526 4.846 4.320 -0.000 0.000 0.236 223 A C 0.714 178.241 177.584 -0.094 0.000 1.272 223 A CA -0.551 51.420 52.037 -0.110 0.000 0.886 223 A CB -0.080 18.839 19.000 -0.135 0.000 0.962 223 A HN 0.332 nan 8.150 nan 0.000 0.504 224 L N 0.844 122.007 121.223 -0.100 0.000 2.559 224 L HA 0.208 4.547 4.340 -0.000 0.000 0.282 224 L C -0.424 176.390 176.870 -0.093 0.000 1.232 224 L CA 0.880 55.673 54.840 -0.079 0.000 0.885 224 L CB 0.608 42.619 42.059 -0.079 0.000 1.131 224 L HN 0.039 nan 8.230 nan 0.000 0.498 225 V N 4.866 124.712 119.914 -0.113 0.000 2.378 225 V HA 0.334 4.454 4.120 -0.000 0.000 0.288 225 V C 0.108 176.007 176.094 -0.326 0.000 1.016 225 V CA -0.557 61.578 62.300 -0.274 0.000 0.840 225 V CB 1.478 33.033 31.823 -0.447 0.000 0.994 225 V HN 0.885 nan 8.190 nan 0.000 0.431 226 T N 5.659 120.073 114.554 -0.234 0.000 2.728 226 T HA 0.509 4.858 4.350 -0.000 0.000 0.296 226 T C -0.454 174.123 174.700 -0.205 0.000 0.940 226 T CA 0.079 62.113 62.100 -0.109 0.000 1.013 226 T CB 0.052 68.914 68.868 -0.009 0.000 0.912 226 T HN 0.392 nan 8.240 nan 0.000 0.484 227 Y N 1.527 121.822 120.300 -0.008 0.000 2.374 227 Y HA 0.527 5.077 4.550 -0.000 0.000 0.322 227 Y C 1.135 176.989 175.900 -0.076 0.000 1.275 227 Y CA -0.846 57.243 58.100 -0.020 0.000 1.307 227 Y CB 1.045 39.514 38.460 0.014 0.000 1.282 227 Y HN 0.651 nan 8.280 nan 0.000 0.509 228 S N -0.423 115.315 115.700 0.064 0.000 2.570 228 S HA 0.960 5.430 4.470 -0.000 0.000 0.286 228 S C -0.438 174.111 174.600 -0.086 0.000 1.099 228 S CA -0.345 57.794 58.200 -0.102 0.000 0.913 228 S CB 2.056 65.132 63.200 -0.206 0.000 1.085 228 S HN 1.064 nan 8.310 nan 0.000 0.480 229 G N -0.118 108.568 108.800 -0.190 0.000 2.870 229 G HA2 0.880 4.840 3.960 -0.000 0.000 0.299 229 G HA3 0.880 4.840 3.960 -0.000 0.000 0.299 229 G C -1.281 173.542 174.900 -0.128 0.000 1.324 229 G CA -0.453 44.597 45.100 -0.083 0.000 0.808 229 G HN 1.414 nan 8.290 nan 0.000 0.535 230 A N -1.787 121.046 122.820 0.023 0.000 2.566 230 A HA 1.087 5.407 4.320 -0.000 0.000 0.292 230 A C -0.482 177.181 177.584 0.132 0.000 1.112 230 A CA 0.043 52.112 52.037 0.054 0.000 0.707 230 A CB 1.590 20.644 19.000 0.091 0.000 1.302 230 A HN 2.492 nan 8.150 nan 0.000 0.409 231 A N -0.440 122.475 122.820 0.158 0.000 2.597 231 A HA 0.657 4.976 4.320 -0.000 0.000 0.292 231 A C -1.496 176.208 177.584 0.199 0.000 1.057 231 A CA -0.337 51.828 52.037 0.213 0.000 0.674 231 A CB 0.710 19.885 19.000 0.292 0.000 1.278 231 A HN 1.613 nan 8.150 nan 0.000 0.416 232 V N 1.201 121.211 119.914 0.160 0.000 2.581 232 V HA 0.586 4.706 4.120 -0.000 0.000 0.303 232 V C -0.509 175.647 176.094 0.104 0.000 1.041 232 V CA -0.559 61.818 62.300 0.128 0.000 0.907 232 V CB 1.280 33.163 31.823 0.099 0.000 0.994 232 V HN 0.727 nan 8.190 nan 0.000 0.442 233 L N 3.358 124.623 121.223 0.069 0.000 2.375 233 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 233 L C 1.323 178.206 176.870 0.021 0.000 1.058 233 L CA -0.006 54.852 54.840 0.029 0.000 0.803 233 L CB 0.589 42.632 42.059 -0.028 0.000 1.212 233 L HN 0.524 nan 8.230 nan 0.000 0.451 234 K N 0.054 120.461 120.400 0.012 0.000 2.365 234 K HA -0.090 4.230 4.320 -0.000 0.000 0.199 234 K C 1.770 178.370 176.600 0.001 0.000 1.045 234 K CA 1.195 57.488 56.287 0.011 0.000 0.962 234 K CB 0.025 32.530 32.500 0.009 0.000 0.759 234 K HN 0.793 nan 8.250 nan 0.000 0.469 235 S N 0.301 115.993 115.700 -0.013 0.000 2.414 235 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 235 S C 1.179 175.774 174.600 -0.007 0.000 1.022 235 S CA 0.015 58.204 58.200 -0.017 0.000 0.958 235 S CB -0.122 63.054 63.200 -0.040 0.000 0.797 235 S HN 0.096 nan 8.310 nan 0.000 0.493 236 S N 1.859 117.558 115.700 -0.002 0.000 2.673 236 S HA -0.000 4.469 4.470 -0.000 0.000 0.308 236 S C 0.991 175.601 174.600 0.017 0.000 1.246 236 S CA -0.277 57.929 58.200 0.011 0.000 1.077 236 S CB 0.183 63.398 63.200 0.026 0.000 0.814 236 S HN 0.434 nan 8.310 nan 0.000 0.503 237 Q N 3.537 123.348 119.800 0.017 0.000 2.403 237 Q HA 0.086 4.426 4.340 -0.000 0.000 0.203 237 Q C -0.041 175.974 176.000 0.024 0.000 0.932 237 Q CA 0.531 56.344 55.803 0.018 0.000 0.945 237 Q CB -0.166 28.581 28.738 0.015 0.000 1.045 237 Q HN 0.759 nan 8.270 nan 0.000 0.511 238 N N 0.019 118.737 118.700 0.030 0.000 2.535 238 N HA 0.125 4.865 4.740 -0.000 0.000 0.294 238 N C 0.529 176.067 175.510 0.048 0.000 1.408 238 N CA -0.142 52.930 53.050 0.038 0.000 0.927 238 N CB 0.722 39.233 38.487 0.040 0.000 1.276 238 N HN -0.017 nan 8.380 nan 0.000 0.505 239 K N 0.459 120.885 120.400 0.043 0.000 2.059 239 K HA -0.205 4.114 4.320 -0.000 0.000 0.212 239 K C 1.016 177.651 176.600 0.059 0.000 1.050 239 K CA 1.279 57.596 56.287 0.049 0.000 0.927 239 K CB -0.009 32.515 32.500 0.040 0.000 0.714 239 K HN 0.319 nan 8.250 nan 0.000 0.447 240 D N 0.668 121.101 120.400 0.055 0.000 2.221 240 D HA -0.158 4.482 4.640 -0.000 0.000 0.204 240 D C 1.682 178.032 176.300 0.084 0.000 0.982 240 D CA 1.197 55.234 54.000 0.061 0.000 0.857 240 D CB 0.225 41.055 40.800 0.051 0.000 0.934 240 D HN 0.340 nan 8.370 nan 0.000 0.475 241 E N 0.078 120.332 120.200 0.091 0.000 2.075 241 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 241 E C 2.166 178.853 176.600 0.145 0.000 0.969 241 E CA 0.468 56.946 56.400 0.130 0.000 0.815 241 E CB -0.021 29.749 29.700 0.116 0.000 0.776 241 E HN 0.117 nan 8.360 nan 0.000 0.457 242 A N 2.080 124.966 122.820 0.111 0.000 1.986 242 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 242 A C 1.937 179.598 177.584 0.128 0.000 1.171 242 A CA 1.545 53.654 52.037 0.121 0.000 0.640 242 A CB -0.367 18.692 19.000 0.099 0.000 0.811 242 A HN 0.063 nan 8.150 nan 0.000 0.451 243 K N -0.361 120.102 120.400 0.104 0.000 2.217 243 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 243 K C 1.913 178.570 176.600 0.094 0.000 1.051 243 K CA 1.278 57.617 56.287 0.087 0.000 0.952 243 K CB -0.084 32.461 32.500 0.073 0.000 0.736 243 K HN 0.452 nan 8.250 nan 0.000 0.453 244 K N 0.162 120.644 120.400 0.137 0.000 2.062 244 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 244 K C 1.920 178.628 176.600 0.180 0.000 1.051 244 K CA 1.011 57.414 56.287 0.192 0.000 0.941 244 K CB -0.152 32.510 32.500 0.270 0.000 0.719 244 K HN 0.044 nan 8.250 nan 0.000 0.440 245 F N 1.635 121.498 119.950 -0.145 0.000 2.186 245 F HA -0.152 4.375 4.527 0.000 0.000 0.299 245 F C 1.715 177.392 175.800 -0.204 0.000 1.090 245 F CA 0.968 58.640 58.000 -0.547 0.000 1.307 245 F CB -0.172 38.358 39.000 -0.784 0.000 1.019 245 F HN -0.298 nan 8.300 nan 0.000 0.489 246 V N 0.294 120.056 119.914 -0.252 0.000 2.809 246 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 246 V C 2.621 178.634 176.094 -0.134 0.000 1.080 246 V CA 1.335 63.484 62.300 -0.252 0.000 1.102 246 V CB -1.387 30.405 31.823 -0.051 0.000 0.705 246 V HN 0.449 nan 8.190 nan 0.000 0.475 247 A N -0.676 122.126 122.820 -0.031 0.000 1.970 247 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 247 A C 2.009 179.632 177.584 0.065 0.000 1.170 247 A CA 1.161 53.220 52.037 0.037 0.000 0.645 247 A CB -0.468 18.588 19.000 0.094 0.000 0.816 247 A HN 0.477 nan 8.150 nan 0.000 0.447 248 F N 0.714 120.616 119.950 -0.080 0.000 2.098 248 F HA -0.035 4.492 4.527 -0.000 0.000 0.294 248 F C 1.905 177.640 175.800 -0.107 0.000 1.107 248 F CA 1.495 59.483 58.000 -0.020 0.000 1.234 248 F CB -0.342 38.714 39.000 0.093 0.000 1.002 248 F HN 0.111 nan 8.300 nan 0.000 0.472 249 L N -0.031 121.096 121.223 -0.160 0.000 2.137 249 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 249 L C 2.574 179.367 176.870 -0.129 0.000 1.085 249 L CA 1.345 56.058 54.840 -0.212 0.000 0.760 249 L CB -1.194 40.650 42.059 -0.359 0.000 0.893 249 L HN 0.299 nan 8.230 nan 0.000 0.434 250 A N -0.258 122.498 122.820 -0.107 0.000 1.943 250 A HA 0.205 4.524 4.320 -0.000 0.000 0.213 250 A C 1.519 179.061 177.584 -0.070 0.000 1.181 250 A CA 0.692 52.695 52.037 -0.056 0.000 0.653 250 A CB -0.737 18.248 19.000 -0.026 0.000 0.833 250 A HN 0.346 nan 8.150 nan 0.000 0.451 251 G N -0.734 108.001 108.800 -0.108 0.000 2.636 251 G HA2 0.303 4.262 3.960 -0.000 0.000 0.246 251 G HA3 0.303 4.262 3.960 -0.000 0.000 0.246 251 G C 0.546 175.340 174.900 -0.176 0.000 1.216 251 G CA -0.125 44.907 45.100 -0.114 0.000 0.854 251 G HN 0.402 nan 8.290 nan 0.000 0.572 252 K N 0.207 120.539 120.400 -0.114 0.000 2.103 252 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 252 K C 2.299 178.786 176.600 -0.188 0.000 1.048 252 K CA 1.949 58.176 56.287 -0.099 0.000 0.930 252 K CB -0.003 32.475 32.500 -0.037 0.000 0.716 252 K HN 0.625 nan 8.250 nan 0.000 0.444 253 E N 0.368 120.384 120.200 -0.308 0.000 2.051 253 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 253 E C 2.201 178.373 176.600 -0.712 0.000 0.991 253 E CA 1.462 57.609 56.400 -0.421 0.000 0.799 253 E CB -0.631 28.831 29.700 -0.398 0.000 0.748 253 E HN 0.422 nan 8.360 nan 0.000 0.449 254 G N 0.214 108.253 108.800 -1.268 0.000 2.511 254 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 254 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 254 G C 1.477 176.234 174.900 -0.239 0.000 1.133 254 G CA 0.092 44.705 45.100 -0.812 0.000 0.792 254 G HN 0.021 nan 8.290 nan 0.000 0.539 255 Q N 0.291 119.957 119.800 -0.222 0.000 2.123 255 Q HA 0.037 4.377 4.340 -0.000 0.000 0.199 255 Q C 2.696 178.672 176.000 -0.040 0.000 0.966 255 Q CA 0.730 56.482 55.803 -0.085 0.000 0.845 255 Q CB -0.154 28.543 28.738 -0.068 0.000 0.907 255 Q HN 0.449 nan 8.270 nan 0.000 0.439 256 R N -0.007 120.459 120.500 -0.056 0.000 2.115 256 R HA 0.030 4.369 4.340 -0.000 0.000 0.226 256 R C 2.223 178.543 176.300 0.032 0.000 1.100 256 R CA 0.822 56.918 56.100 -0.007 0.000 0.980 256 R CB -0.190 30.104 30.300 -0.010 0.000 0.875 256 R HN 0.149 nan 8.270 nan 0.000 0.445 257 A N 1.423 124.272 122.820 0.048 0.000 1.877 257 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 257 A C 2.079 179.733 177.584 0.117 0.000 1.186 257 A CA 1.182 53.290 52.037 0.120 0.000 0.620 257 A CB -0.429 18.706 19.000 0.225 0.000 0.822 257 A HN 0.256 nan 8.150 nan 0.000 0.443 258 L N -1.098 120.188 121.223 0.105 0.000 2.072 258 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 258 L C 2.426 179.350 176.870 0.090 0.000 1.079 258 L CA 2.670 57.575 54.840 0.109 0.000 0.752 258 L CB -0.884 41.240 42.059 0.108 0.000 0.906 258 L HN 0.319 nan 8.230 nan 0.000 0.436 259 T N -1.055 113.540 114.554 0.068 0.000 2.962 259 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 259 T C 1.717 176.505 174.700 0.146 0.000 1.088 259 T CA 1.072 63.219 62.100 0.079 0.000 1.127 259 T CB -0.211 68.681 68.868 0.039 0.000 0.883 259 T HN 0.539 nan 8.240 nan 0.000 0.493 260 A N -0.353 122.533 122.820 0.109 0.000 2.016 260 A HA 0.200 4.520 4.320 -0.000 0.000 0.217 260 A C 2.319 179.984 177.584 0.136 0.000 1.162 260 A CA 1.166 53.255 52.037 0.086 0.000 0.662 260 A CB -0.344 18.690 19.000 0.057 0.000 0.812 260 A HN 0.434 nan 8.150 nan 0.000 0.450 261 V N -1.552 118.472 119.914 0.184 0.000 3.013 261 V HA 0.304 4.424 4.120 -0.000 0.000 0.238 261 V C 0.665 176.914 176.094 0.259 0.000 1.161 261 V CA 0.652 63.077 62.300 0.209 0.000 1.170 261 V CB 0.022 31.934 31.823 0.148 0.000 0.917 261 V HN 0.469 nan 8.190 nan 0.000 0.478 262 R N 0.524 121.107 120.500 0.138 0.000 2.540 262 R HA 0.648 4.988 4.340 -0.000 0.000 0.287 262 R C 0.102 176.214 176.300 -0.313 0.000 0.980 262 R CA 0.225 56.285 56.100 -0.067 0.000 0.966 262 R CB 1.421 31.679 30.300 -0.071 0.000 1.106 262 R HN 0.210 nan 8.270 nan 0.000 0.480 263 A N 4.250 126.680 122.820 -0.650 0.000 2.916 263 A HA 0.170 4.490 4.320 -0.000 0.000 0.254 263 A C -0.486 176.857 177.584 -0.401 0.000 1.544 263 A CA -0.174 51.333 52.037 -0.883 0.000 1.224 263 A CB -0.564 17.868 19.000 -0.946 0.000 1.012 263 A HN 0.579 nan 8.150 nan 0.000 0.636 264 E N -0.019 120.021 120.200 -0.266 0.000 2.266 264 E HA 0.234 4.584 4.350 -0.000 0.000 0.277 264 E C -1.241 175.286 176.600 -0.121 0.000 1.018 264 E CA -0.403 55.928 56.400 -0.116 0.000 0.840 264 E CB 0.818 30.465 29.700 -0.087 0.000 1.082 264 E HN 0.454 nan 8.360 nan 0.000 0.395 265 Y N 2.408 122.672 120.300 -0.059 0.000 2.531 265 Y HA 0.131 4.681 4.550 -0.000 0.000 0.347 265 Y C -1.822 174.067 175.900 -0.019 0.000 1.024 265 Y CA -1.955 56.123 58.100 -0.037 0.000 1.306 265 Y CB 0.066 38.505 38.460 -0.034 0.000 1.149 265 Y HN 0.186 nan 8.280 nan 0.000 0.527 266 P HA 0.034 nan 4.420 nan 0.000 0.267 266 P C 0.351 177.697 177.300 0.077 0.000 1.209 266 P CA 0.221 63.352 63.100 0.052 0.000 0.763 266 P CB 0.691 32.400 31.700 0.016 0.000 0.816 267 L N 2.075 123.346 121.223 0.079 0.000 2.610 267 L HA 0.028 4.368 4.340 -0.000 0.000 0.232 267 L C 0.964 177.848 176.870 0.024 0.000 1.149 267 L CA 0.551 55.441 54.840 0.082 0.000 0.872 267 L CB -0.541 41.584 42.059 0.111 0.000 0.992 267 L HN 0.452 nan 8.230 nan 0.000 0.447 268 N N 1.751 120.455 118.700 0.006 0.000 2.500 268 N HA 0.150 4.890 4.740 -0.000 0.000 0.236 268 N C -1.782 173.682 175.510 -0.077 0.000 1.022 268 N CA -1.540 51.492 53.050 -0.028 0.000 0.935 268 N CB 1.250 39.742 38.487 0.007 0.000 1.147 268 N HN -0.096 nan 8.380 nan 0.000 0.512 269 P HA -0.070 nan 4.420 nan 0.000 0.269 269 P C -0.316 176.805 177.300 -0.298 0.000 1.376 269 P CA 0.714 63.675 63.100 -0.232 0.000 0.775 269 P CB 0.066 31.609 31.700 -0.261 0.000 1.345 270 H N -1.612 117.460 119.070 0.003 0.000 2.893 270 H HA 0.260 4.815 4.556 -0.001 0.000 0.270 270 H C 0.226 175.550 175.328 -0.008 0.000 1.095 270 H CA -0.104 55.942 56.048 -0.003 0.000 1.186 270 H CB 1.047 30.804 29.762 -0.008 0.000 1.562 270 H HN -0.009 nan 8.280 nan 0.000 0.536 271 V N 2.105 122.061 119.914 0.070 0.000 2.417 271 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 271 V C 0.255 176.361 176.094 0.019 0.000 1.024 271 V CA -0.817 61.505 62.300 0.037 0.000 0.861 271 V CB 2.581 34.413 31.823 0.016 0.000 0.985 271 V HN -0.121 nan 8.190 nan 0.000 0.436 272 V N 3.939 123.863 119.914 0.016 0.000 2.432 272 V HA 0.297 4.417 4.120 -0.000 0.000 0.275 272 V C 0.703 176.798 176.094 0.001 0.000 1.043 272 V CA -0.005 62.300 62.300 0.008 0.000 0.925 272 V CB 1.708 33.536 31.823 0.008 0.000 0.985 272 V HN 0.940 nan 8.190 nan 0.000 0.466 273 S N 3.325 119.021 115.700 -0.007 0.000 2.564 273 S HA 0.053 4.523 4.470 -0.000 0.000 0.278 273 S C 1.353 175.958 174.600 0.007 0.000 1.333 273 S CA 0.109 58.309 58.200 -0.001 0.000 1.048 273 S CB 1.151 64.325 63.200 -0.044 0.000 0.900 273 S HN 0.886 nan 8.310 nan 0.000 0.505 274 T N 4.257 118.826 114.554 0.025 0.000 3.035 274 T HA 0.174 4.524 4.350 -0.000 0.000 0.268 274 T C -0.089 174.491 174.700 -0.200 0.000 1.109 274 T CA 0.808 62.859 62.100 -0.082 0.000 1.119 274 T CB -0.322 68.481 68.868 -0.109 0.000 0.900 274 T HN 0.497 nan 8.240 nan 0.000 0.503 275 F N 1.381 121.265 119.950 -0.111 0.000 2.450 275 F HA 0.428 4.954 4.527 -0.001 0.000 0.328 275 F C 0.836 176.569 175.800 -0.112 0.000 1.068 275 F CA -1.336 56.585 58.000 -0.131 0.000 1.007 275 F CB 0.663 39.487 39.000 -0.292 0.000 1.251 275 F HN -0.253 nan 8.300 nan 0.000 0.492 276 N N 2.946 121.755 118.700 0.182 0.000 3.050 276 N HA 0.180 4.920 4.740 -0.000 0.000 0.289 276 N C -1.186 174.391 175.510 0.112 0.000 1.209 276 N CA 0.225 53.370 53.050 0.158 0.000 1.154 276 N CB -0.250 38.385 38.487 0.247 0.000 1.444 276 N HN 0.316 nan 8.380 nan 0.000 0.529 277 L N 1.539 122.736 121.223 -0.043 0.000 2.305 277 L HA 0.301 4.640 4.340 -0.000 0.000 0.284 277 L C 1.047 177.889 176.870 -0.047 0.000 1.013 277 L CA -0.871 53.867 54.840 -0.169 0.000 0.819 277 L CB 1.393 43.092 42.059 -0.600 0.000 1.227 277 L HN 0.317 nan 8.230 nan 0.000 0.417 278 E N 3.681 123.902 120.200 0.035 0.000 2.391 278 E HA 0.265 4.615 4.350 -0.000 0.000 0.255 278 E C -2.443 174.219 176.600 0.103 0.000 1.187 278 E CA -1.966 54.456 56.400 0.037 0.000 0.941 278 E CB -0.153 29.532 29.700 -0.024 0.000 1.010 278 E HN 0.246 nan 8.360 nan 0.000 0.458 279 P HA -0.062 nan 4.420 nan 0.000 0.261 279 P C 0.486 177.847 177.300 0.101 0.000 1.183 279 P CA 0.348 63.490 63.100 0.069 0.000 0.761 279 P CB 0.293 32.009 31.700 0.025 0.000 0.785 280 I N 3.408 124.081 120.570 0.170 0.000 2.381 280 I HA -0.352 3.817 4.170 -0.000 0.000 0.255 280 I C 1.680 177.785 176.117 -0.019 0.000 1.140 280 I CA 1.801 63.158 61.300 0.095 0.000 1.404 280 I CB -0.024 38.060 38.000 0.140 0.000 1.075 280 I HN 0.374 nan 8.210 nan 0.000 0.433 281 A N 0.404 123.233 122.820 0.014 0.000 1.929 281 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 281 A C 2.167 179.741 177.584 -0.017 0.000 1.176 281 A CA 1.084 53.122 52.037 0.002 0.000 0.628 281 A CB -0.366 18.637 19.000 0.006 0.000 0.816 281 A HN 0.309 nan 8.150 nan 0.000 0.444 282 K N 0.181 120.569 120.400 -0.021 0.000 2.360 282 K HA -0.007 4.313 4.320 -0.000 0.000 0.201 282 K C 1.637 178.200 176.600 -0.062 0.000 1.046 282 K CA 0.620 56.888 56.287 -0.032 0.000 0.945 282 K CB -0.498 31.984 32.500 -0.029 0.000 0.750 282 K HN 0.569 nan 8.250 nan 0.000 0.464 283 L N 0.633 121.795 121.223 -0.102 0.000 2.131 283 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 283 L C 0.215 177.045 176.870 -0.066 0.000 1.092 283 L CA 0.798 55.561 54.840 -0.129 0.000 0.759 283 L CB -0.584 41.338 42.059 -0.227 0.000 0.903 283 L HN 0.315 nan 8.230 nan 0.000 0.435 284 E N -0.723 119.449 120.200 -0.047 0.000 2.298 284 E HA -0.172 4.178 4.350 -0.000 0.000 0.235 284 E C 0.162 176.741 176.600 -0.035 0.000 1.167 284 E CA 0.079 56.465 56.400 -0.025 0.000 0.708 284 E CB -1.113 28.580 29.700 -0.010 0.000 1.236 284 E HN 0.512 nan 8.360 nan 0.000 0.386 285 A N 1.737 124.539 122.820 -0.030 0.000 2.462 285 A HA 0.393 4.713 4.320 -0.000 0.000 0.243 285 A C -1.583 176.004 177.584 0.005 0.000 1.076 285 A CA -0.786 51.238 52.037 -0.021 0.000 0.773 285 A CB 0.195 19.197 19.000 0.003 0.000 1.010 285 A HN 0.104 nan 8.150 nan 0.000 0.493 286 P HA 0.199 nan 4.420 nan 0.000 0.279 286 P C -0.709 176.606 177.300 0.025 0.000 1.239 286 P CA -0.396 62.703 63.100 -0.001 0.000 0.789 286 P CB 0.834 32.518 31.700 -0.027 0.000 0.933 287 Q N 1.722 121.533 119.800 0.019 0.000 2.330 287 Q HA 0.363 4.702 4.340 -0.000 0.000 0.279 287 Q C -0.933 175.080 176.000 0.021 0.000 1.024 287 Q CA 0.375 56.191 55.803 0.021 0.000 0.900 287 Q CB 0.142 28.883 28.738 0.006 0.000 1.221 287 Q HN 0.328 nan 8.270 nan 0.000 0.396 288 V N 3.341 123.276 119.914 0.034 0.000 3.000 288 V HA 0.605 4.724 4.120 -0.000 0.000 0.300 288 V C -0.908 175.210 176.094 0.041 0.000 1.251 288 V CA 0.114 62.434 62.300 0.034 0.000 0.972 288 V CB 2.263 34.109 31.823 0.039 0.000 1.065 288 V HN 1.045 nan 8.190 nan 0.000 0.431 289 S N 5.479 121.200 115.700 0.035 0.000 2.655 289 S HA 0.859 5.328 4.470 -0.000 0.000 0.265 289 S C 0.476 175.108 174.600 0.054 0.000 1.240 289 S CA -0.007 58.219 58.200 0.043 0.000 0.986 289 S CB 1.471 64.692 63.200 0.035 0.000 0.985 289 S HN 2.165 nan 8.310 nan 0.000 0.562 290 A N 1.030 123.887 122.820 0.063 0.000 2.425 290 A HA 0.503 4.823 4.320 -0.000 0.000 0.242 290 A C 0.714 178.324 177.584 0.043 0.000 1.077 290 A CA -0.365 51.705 52.037 0.055 0.000 0.781 290 A CB -0.620 18.413 19.000 0.055 0.000 1.020 290 A HN 0.831 nan 8.150 nan 0.000 0.494 291 T N 1.163 115.738 114.554 0.036 0.000 2.882 291 T HA 0.541 4.891 4.350 -0.000 0.000 0.287 291 T C 0.795 175.515 174.700 0.033 0.000 1.014 291 T CA 0.421 62.542 62.100 0.035 0.000 1.049 291 T CB 0.926 69.814 68.868 0.034 0.000 1.001 291 T HN 1.023 nan 8.240 nan 0.000 0.525 292 T N -2.242 112.333 114.554 0.036 0.000 2.773 292 T HA 0.486 4.836 4.350 -0.000 0.000 0.278 292 T C 1.324 176.046 174.700 0.036 0.000 1.011 292 T CA -0.775 61.345 62.100 0.033 0.000 1.014 292 T CB 0.601 69.488 68.868 0.031 0.000 1.293 292 T HN 0.130 nan 8.240 nan 0.000 0.554 293 V N 0.770 120.703 119.914 0.032 0.000 2.323 293 V HA -0.075 4.044 4.120 -0.000 0.000 0.244 293 V C 2.914 179.032 176.094 0.040 0.000 1.041 293 V CA 2.042 64.362 62.300 0.033 0.000 1.025 293 V CB -1.259 30.580 31.823 0.027 0.000 0.656 293 V HN 0.951 nan 8.190 nan 0.000 0.451 294 S N -0.579 115.143 115.700 0.036 0.000 2.453 294 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 294 S C 1.884 176.524 174.600 0.067 0.000 1.005 294 S CA 1.032 59.257 58.200 0.041 0.000 0.949 294 S CB -0.202 63.010 63.200 0.021 0.000 0.774 294 S HN 0.672 nan 8.310 nan 0.000 0.510 295 E N 0.847 121.087 120.200 0.066 0.000 2.216 295 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 295 E C 1.979 178.641 176.600 0.103 0.000 0.988 295 E CA 0.545 57.004 56.400 0.098 0.000 0.834 295 E CB 0.041 29.782 29.700 0.069 0.000 0.772 295 E HN 0.345 nan 8.360 nan 0.000 0.479 296 K N 1.009 121.452 120.400 0.071 0.000 2.243 296 K HA -0.146 4.174 4.320 -0.000 0.000 0.201 296 K C 1.975 178.611 176.600 0.060 0.000 1.051 296 K CA 0.868 57.188 56.287 0.056 0.000 0.970 296 K CB 0.272 32.801 32.500 0.047 0.000 0.755 296 K HN -0.101 nan 8.250 nan 0.000 0.465 297 E N 0.184 120.428 120.200 0.073 0.000 2.046 297 E HA -0.235 4.115 4.350 -0.000 0.000 0.190 297 E C 1.855 178.515 176.600 0.101 0.000 0.982 297 E CA 1.644 58.088 56.400 0.073 0.000 0.800 297 E CB -0.303 29.437 29.700 0.067 0.000 0.756 297 E HN 0.394 nan 8.360 nan 0.000 0.449 298 H N -0.169 118.909 119.070 0.014 0.000 2.387 298 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 298 H C 1.646 176.982 175.328 0.013 0.000 1.099 298 H CA 2.212 58.267 56.048 0.012 0.000 1.315 298 H CB -0.399 29.368 29.762 0.008 0.000 1.380 298 H HN 0.249 nan 8.280 nan 0.000 0.513 299 A N -0.890 121.891 122.820 -0.066 0.000 1.874 299 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 299 A C 2.463 180.012 177.584 -0.060 0.000 1.189 299 A CA 1.623 53.586 52.037 -0.125 0.000 0.615 299 A CB -0.846 18.124 19.000 -0.050 0.000 0.830 299 A HN 0.520 nan 8.150 nan 0.000 0.443 300 T N -0.111 114.441 114.554 -0.003 0.000 2.977 300 T HA -0.080 4.270 4.350 -0.000 0.000 0.271 300 T C 1.958 176.664 174.700 0.009 0.000 1.105 300 T CA 1.022 63.133 62.100 0.018 0.000 1.116 300 T CB -0.158 68.730 68.868 0.033 0.000 0.878 300 T HN 0.319 nan 8.240 nan 0.000 0.509 301 R N 0.775 121.272 120.500 -0.006 0.000 2.048 301 R HA 0.227 4.567 4.340 -0.000 0.000 0.224 301 R C 2.477 178.761 176.300 -0.027 0.000 1.163 301 R CA 0.670 56.770 56.100 -0.000 0.000 0.956 301 R CB -1.077 29.242 30.300 0.033 0.000 0.849 301 R HN 0.360 nan 8.270 nan 0.000 0.435 302 L N 1.336 122.507 121.223 -0.087 0.000 2.137 302 L HA -0.222 4.117 4.340 -0.000 0.000 0.213 302 L C 2.516 179.361 176.870 -0.042 0.000 1.085 302 L CA 1.134 55.923 54.840 -0.085 0.000 0.760 302 L CB -0.514 41.450 42.059 -0.158 0.000 0.893 302 L HN 0.154 nan 8.230 nan 0.000 0.434 303 L N -0.776 120.433 121.223 -0.023 0.000 2.005 303 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 303 L C 2.622 179.494 176.870 0.004 0.000 1.072 303 L CA 1.410 56.256 54.840 0.011 0.000 0.744 303 L CB -0.557 41.530 42.059 0.046 0.000 0.895 303 L HN 0.301 nan 8.230 nan 0.000 0.433 304 E N -0.274 119.929 120.200 0.004 0.000 2.085 304 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 304 E C 2.169 178.767 176.600 -0.004 0.000 0.994 304 E CA 1.220 57.622 56.400 0.003 0.000 0.801 304 E CB -0.122 29.582 29.700 0.008 0.000 0.743 304 E HN 0.547 nan 8.360 nan 0.000 0.453 305 Q N 0.402 120.198 119.800 -0.006 0.000 1.948 305 Q HA -0.180 4.160 4.340 -0.000 0.000 0.205 305 Q C 2.365 178.355 176.000 -0.016 0.000 0.992 305 Q CA 1.493 57.292 55.803 -0.008 0.000 0.849 305 Q CB -0.312 28.422 28.738 -0.007 0.000 0.918 305 Q HN 0.267 nan 8.270 nan 0.000 0.421 306 A N -0.431 122.375 122.820 -0.024 0.000 1.997 306 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 306 A C 1.706 179.264 177.584 -0.044 0.000 1.172 306 A CA 2.268 54.281 52.037 -0.040 0.000 0.645 306 A CB -0.749 18.218 19.000 -0.056 0.000 0.813 306 A HN 0.685 nan 8.150 nan 0.000 0.454 307 G N -2.866 105.916 108.800 -0.031 0.000 2.697 307 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.200 307 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.200 307 G C 1.129 176.016 174.900 -0.021 0.000 1.106 307 G CA 0.435 45.517 45.100 -0.029 0.000 0.748 307 G HN 0.314 nan 8.290 nan 0.000 0.503 308 M N 0.269 119.856 119.600 -0.022 0.000 4.854 308 M HA -0.090 4.389 4.480 -0.000 0.000 0.317 308 M C 1.756 178.061 176.300 0.008 0.000 1.008 308 M CA 2.048 57.350 55.300 0.002 0.000 1.043 308 M CB -0.689 31.916 32.600 0.007 0.000 1.152 308 M HN 0.283 nan 8.290 nan 0.000 0.767 309 K N 0.000 120.413 120.400 0.022 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.298 56.287 0.019 0.000 0.838 309 K CB 0.000 32.523 32.500 0.038 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543