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 2qm0_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTTVEKQQII TSNTEQWKXY SKLEGKEYQI HISKPKQPAP DSGYPVIYVL DATA SEQUENCE DGNAFFQTFH EAVKIQSVRA EKTGVSPAII VGVGYPIEGA FSGEERCYDF DATA SEQUENCE TPSVISKXXX XXXXXXPWPK TGGAHNFFTF IEEELKPQIE KNFEIDKGKQ DATA SEQUENCE TLFGHXLGGL FALHILFTNL NAFQNYFISS PSIWWNNKSV LEKEENLIIE DATA SEQUENCE LNNAKFETGV FLTVGSLERE HXVVGANELS ERLLQVNHDK LKFKFYEAEG DATA SEQUENCE ENHASVVPTS LSKGLRFISY V 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.511 175.510 0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 T N -0.466 114.089 114.554 0.001 0.000 2.912 3 T HA 0.604 4.954 4.350 -0.000 0.000 0.288 3 T C -0.397 174.304 174.700 0.001 0.000 1.030 3 T CA 0.021 62.122 62.100 0.001 0.000 1.020 3 T CB 1.560 70.428 68.868 0.001 0.000 1.056 3 T HN 0.325 nan 8.240 nan 0.000 0.480 4 T N 1.689 116.244 114.554 0.001 0.000 2.936 4 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 4 T C -0.599 174.102 174.700 0.001 0.000 1.003 4 T CA -0.378 61.722 62.100 0.001 0.000 1.005 4 T CB 0.928 69.796 68.868 0.001 0.000 1.097 4 T HN 0.854 nan 8.240 nan 0.000 0.532 5 V N 0.452 120.366 119.914 0.001 0.000 2.876 5 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 5 V C -0.372 175.723 176.094 0.001 0.000 1.085 5 V CA -1.114 61.187 62.300 0.001 0.000 0.945 5 V CB 1.801 33.625 31.823 0.001 0.000 1.017 5 V HN 0.923 nan 8.190 nan 0.000 0.428 6 E N 2.891 123.091 120.200 0.001 0.000 2.159 6 E HA 0.187 4.537 4.350 -0.000 0.000 0.272 6 E C -0.209 176.392 176.600 0.001 0.000 1.138 6 E CA -0.224 56.177 56.400 0.001 0.000 0.915 6 E CB 0.552 30.253 29.700 0.002 0.000 1.028 6 E HN 0.719 nan 8.360 nan 0.000 0.423 7 K N 4.357 124.758 120.400 0.001 0.000 2.201 7 K HA 0.158 4.477 4.320 -0.000 0.000 0.278 7 K C -0.450 176.151 176.600 0.001 0.000 1.027 7 K CA -0.309 55.979 56.287 0.001 0.000 0.909 7 K CB 1.069 33.569 32.500 0.001 0.000 1.062 7 K HN 0.549 nan 8.250 nan 0.000 0.465 8 Q N 1.833 121.633 119.800 0.001 0.000 2.882 8 Q HA 0.265 4.604 4.340 -0.000 0.000 0.315 8 Q C -1.196 174.804 176.000 -0.000 0.000 1.004 8 Q CA -0.937 54.866 55.803 0.001 0.000 0.777 8 Q CB 1.973 30.712 28.738 0.001 0.000 1.506 8 Q HN 0.552 nan 8.270 nan 0.000 0.489 9 Q N 0.968 120.767 119.800 -0.001 0.000 2.266 9 Q HA 0.461 4.801 4.340 -0.000 0.000 0.261 9 Q C -0.573 175.424 176.000 -0.004 0.000 0.985 9 Q CA -0.453 55.348 55.803 -0.004 0.000 0.873 9 Q CB 1.507 30.242 28.738 -0.006 0.000 1.306 9 Q HN 0.556 nan 8.270 nan 0.000 0.447 10 I N 2.530 123.096 120.570 -0.005 0.000 2.517 10 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 10 I C 0.162 176.272 176.117 -0.011 0.000 1.106 10 I CA 0.229 61.526 61.300 -0.004 0.000 1.402 10 I CB 0.165 38.164 38.000 -0.001 0.000 1.399 10 I HN 0.313 nan 8.210 nan 0.000 0.535 11 I N 5.972 126.537 120.570 -0.008 0.000 2.411 11 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 11 I C -0.061 176.052 176.117 -0.007 0.000 1.012 11 I CA -0.283 61.008 61.300 -0.014 0.000 1.119 11 I CB 1.693 39.687 38.000 -0.009 0.000 1.261 11 I HN 0.504 nan 8.210 nan 0.000 0.448 12 T N 4.312 118.856 114.554 -0.017 0.000 2.794 12 T HA 0.120 4.470 4.350 -0.000 0.000 0.296 12 T C 0.333 175.029 174.700 -0.006 0.000 0.949 12 T CA -0.218 61.880 62.100 -0.004 0.000 1.101 12 T CB 1.085 69.940 68.868 -0.021 0.000 0.905 12 T HN 0.607 nan 8.240 nan 0.000 0.516 13 S N 3.099 118.813 115.700 0.024 0.000 2.579 13 S HA 0.097 4.567 4.470 -0.000 0.000 0.275 13 S C 0.836 175.455 174.600 0.032 0.000 1.345 13 S CA -0.285 57.933 58.200 0.029 0.000 1.031 13 S CB -0.379 62.845 63.200 0.039 0.000 0.892 13 S HN 0.852 nan 8.310 nan 0.000 0.529 14 N N 0.269 118.989 118.700 0.034 0.000 2.725 14 N HA -0.166 4.573 4.740 -0.000 0.000 0.249 14 N C -0.431 175.070 175.510 -0.015 0.000 1.103 14 N CA 1.342 54.413 53.050 0.036 0.000 0.707 14 N CB -1.445 37.078 38.487 0.061 0.000 1.043 14 N HN 0.912 nan 8.380 nan 0.000 0.553 15 T N -2.823 111.708 114.554 -0.038 0.000 2.901 15 T HA 0.731 5.081 4.350 -0.000 0.000 0.293 15 T C -0.751 173.919 174.700 -0.049 0.000 1.084 15 T CA -0.799 61.255 62.100 -0.077 0.000 1.008 15 T CB 3.105 71.894 68.868 -0.130 0.000 1.170 15 T HN 0.272 nan 8.240 nan 0.000 0.509 16 E N 0.326 120.469 120.200 -0.095 0.000 2.437 16 E HA 0.457 4.807 4.350 -0.000 0.000 0.280 16 E C -1.572 174.932 176.600 -0.160 0.000 1.044 16 E CA -1.097 55.270 56.400 -0.055 0.000 0.826 16 E CB 1.748 31.511 29.700 0.104 0.000 1.358 16 E HN 0.775 nan 8.360 nan 0.000 0.459 17 Q N 0.851 120.628 119.800 -0.038 0.000 2.375 17 Q HA 0.432 4.772 4.340 -0.000 0.000 0.271 17 Q C -1.844 174.324 176.000 0.281 0.000 1.074 17 Q CA -0.837 54.966 55.803 -0.001 0.000 0.808 17 Q CB 1.466 30.190 28.738 -0.024 0.000 1.327 17 Q HN 0.525 nan 8.270 nan 0.000 0.441 18 W N 3.400 124.722 121.300 0.037 0.000 2.532 18 W HA 0.490 5.150 4.660 -0.000 0.000 0.321 18 W C -0.025 176.511 176.519 0.029 0.000 1.037 18 W CA -0.959 56.412 57.345 0.044 0.000 1.220 18 W CB 1.289 30.791 29.460 0.069 0.000 1.361 18 W HN 0.617 nan 8.180 nan 0.000 0.468 22 S N 1.881 117.732 115.700 0.251 0.000 2.562 22 S HA 0.224 4.693 4.470 -0.000 0.000 0.281 22 S C 0.784 175.538 174.600 0.256 0.000 1.333 22 S CA -0.514 57.841 58.200 0.258 0.000 1.052 22 S CB 1.476 64.776 63.200 0.167 0.000 0.884 22 S HN 0.810 nan 8.310 nan 0.000 0.506 23 K N 0.699 121.253 120.400 0.257 0.000 2.063 23 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 23 K C 1.852 178.542 176.600 0.150 0.000 1.048 23 K CA 1.369 57.762 56.287 0.177 0.000 0.928 23 K CB -0.398 32.192 32.500 0.150 0.000 0.713 23 K HN 0.591 nan 8.250 nan 0.000 0.442 24 L N 1.304 122.628 121.223 0.169 0.000 2.072 24 L HA -0.103 4.236 4.340 -0.000 0.000 0.205 24 L C 1.209 178.164 176.870 0.142 0.000 1.079 24 L CA 1.874 56.806 54.840 0.153 0.000 0.752 24 L CB 0.074 42.240 42.059 0.177 0.000 0.906 24 L HN 0.105 nan 8.230 nan 0.000 0.436 25 E N -1.583 118.712 120.200 0.158 0.000 2.514 25 E HA 0.272 4.622 4.350 -0.000 0.000 0.215 25 E C 1.020 177.683 176.600 0.105 0.000 0.946 25 E CA 0.466 56.945 56.400 0.131 0.000 1.038 25 E CB 0.460 30.258 29.700 0.163 0.000 1.069 25 E HN 0.441 nan 8.360 nan 0.000 0.503 26 G N 2.861 111.738 108.800 0.130 0.000 2.198 26 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 26 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 26 G C 0.096 175.113 174.900 0.194 0.000 1.025 26 G CA 0.589 45.771 45.100 0.137 0.000 0.769 26 G HN 0.110 nan 8.290 nan 0.000 0.507 27 K N 0.573 121.059 120.400 0.143 0.000 2.379 27 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 27 K C 0.626 177.173 176.600 -0.089 0.000 1.044 27 K CA -0.230 56.065 56.287 0.013 0.000 0.974 27 K CB 0.401 32.888 32.500 -0.022 0.000 0.962 27 K HN 0.379 nan 8.250 nan 0.000 0.474 28 E N 3.500 123.582 120.200 -0.196 0.000 2.259 28 E HA 0.080 4.430 4.350 -0.000 0.000 0.281 28 E C -1.219 175.018 176.600 -0.606 0.000 1.037 28 E CA -0.352 55.805 56.400 -0.406 0.000 0.854 28 E CB 0.506 29.999 29.700 -0.345 0.000 1.051 28 E HN 0.401 nan 8.360 nan 0.000 0.409 29 Y N 1.894 122.011 120.300 -0.305 0.000 2.509 29 Y HA 0.225 4.775 4.550 -0.000 0.000 0.341 29 Y C -0.005 175.788 175.900 -0.177 0.000 1.038 29 Y CA -0.738 57.202 58.100 -0.268 0.000 1.089 29 Y CB 1.934 40.248 38.460 -0.244 0.000 1.241 29 Y HN 0.451 nan 8.280 nan 0.000 0.468 30 Q N 3.315 123.093 119.800 -0.037 0.000 2.339 30 Q HA 0.464 4.804 4.340 -0.000 0.000 0.268 30 Q C -1.787 174.159 176.000 -0.090 0.000 1.027 30 Q CA -0.657 55.128 55.803 -0.029 0.000 0.759 30 Q CB 0.787 29.495 28.738 -0.049 0.000 1.244 30 Q HN 0.528 nan 8.270 nan 0.000 0.464 31 I N 4.277 124.859 120.570 0.018 0.000 2.336 31 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 31 I C -0.070 175.962 176.117 -0.141 0.000 0.991 31 I CA -0.363 60.889 61.300 -0.079 0.000 1.227 31 I CB 0.969 38.977 38.000 0.015 0.000 1.366 31 I HN 0.690 nan 8.210 nan 0.000 0.466 32 H N 6.431 125.216 119.070 -0.476 0.000 2.467 32 H HA 0.640 5.196 4.556 -0.000 0.000 0.326 32 H C -0.546 174.282 175.328 -0.833 0.000 1.094 32 H CA -0.709 54.803 56.048 -0.894 0.000 1.253 32 H CB 2.151 30.930 29.762 -1.639 0.000 1.439 32 H HN 0.412 nan 8.280 nan 0.000 0.479 33 I N 1.835 122.084 120.570 -0.536 0.000 2.533 33 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 33 I C -0.404 175.659 176.117 -0.092 0.000 1.056 33 I CA -0.497 60.598 61.300 -0.342 0.000 1.057 33 I CB 2.121 39.760 38.000 -0.601 0.000 1.240 33 I HN 0.417 nan 8.210 nan 0.000 0.423 34 S N 6.129 121.829 115.700 0.001 0.000 2.478 34 S HA 0.484 4.954 4.470 -0.000 0.000 0.312 34 S C -0.873 173.592 174.600 -0.225 0.000 1.094 34 S CA -0.647 57.523 58.200 -0.050 0.000 1.081 34 S CB 1.090 64.286 63.200 -0.007 0.000 1.007 34 S HN 0.615 nan 8.310 nan 0.000 0.475 35 K N 4.346 124.628 120.400 -0.198 0.000 2.221 35 K HA 0.582 4.902 4.320 -0.000 0.000 0.258 35 K C -2.731 173.741 176.600 -0.212 0.000 0.944 35 K CA -2.359 53.750 56.287 -0.297 0.000 0.823 35 K CB 1.085 33.495 32.500 -0.150 0.000 1.113 35 K HN 0.350 nan 8.250 nan 0.000 0.431 36 P HA 0.017 nan 4.420 nan 0.000 0.269 36 P C -0.170 177.106 177.300 -0.041 0.000 1.209 36 P CA -0.169 62.817 63.100 -0.191 0.000 0.776 36 P CB 0.765 32.325 31.700 -0.232 0.000 0.876 37 K N 1.730 122.133 120.400 0.006 0.000 2.057 37 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 37 K C 0.307 176.957 176.600 0.083 0.000 1.050 37 K CA 1.450 57.763 56.287 0.043 0.000 0.935 37 K CB -0.686 31.828 32.500 0.023 0.000 0.715 37 K HN 0.451 nan 8.250 nan 0.000 0.439 38 Q N 1.453 121.310 119.800 0.095 0.000 2.361 38 Q HA 0.133 4.473 4.340 -0.000 0.000 0.276 38 Q C -2.231 173.901 176.000 0.220 0.000 1.022 38 Q CA -1.370 54.509 55.803 0.127 0.000 0.898 38 Q CB 0.110 28.918 28.738 0.116 0.000 1.246 38 Q HN 0.088 nan 8.270 nan 0.000 0.410 39 P HA -0.008 nan 4.420 nan 0.000 0.267 39 P C -1.054 176.194 177.300 -0.087 0.000 1.200 39 P CA 0.047 63.185 63.100 0.064 0.000 0.772 39 P CB 0.550 32.254 31.700 0.008 0.000 0.855 40 A N 5.007 127.563 122.820 -0.441 0.000 2.531 40 A HA 0.317 4.637 4.320 -0.000 0.000 0.236 40 A C -1.837 175.497 177.584 -0.417 0.000 1.062 40 A CA -0.622 50.823 52.037 -0.987 0.000 0.760 40 A CB -1.362 16.965 19.000 -1.121 0.000 0.995 40 A HN 0.422 nan 8.150 nan 0.000 0.501 41 P HA 0.131 nan 4.420 nan 0.000 0.274 41 P C 0.368 177.566 177.300 -0.170 0.000 1.260 41 P CA -0.135 62.860 63.100 -0.176 0.000 0.793 41 P CB 0.458 32.083 31.700 -0.125 0.000 1.048 42 D N -0.631 119.703 120.400 -0.111 0.000 2.144 42 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 42 D C 1.303 177.548 176.300 -0.091 0.000 0.984 42 D CA 1.519 55.465 54.000 -0.090 0.000 0.834 42 D CB -0.281 40.483 40.800 -0.060 0.000 0.955 42 D HN 0.113 nan 8.370 nan 0.000 0.465 43 S N -0.773 114.869 115.700 -0.096 0.000 2.607 43 S HA 0.373 4.843 4.470 -0.000 0.000 0.224 43 S C 0.715 175.253 174.600 -0.102 0.000 0.969 43 S CA 0.448 58.593 58.200 -0.091 0.000 0.927 43 S CB -0.103 63.038 63.200 -0.097 0.000 0.772 43 S HN 0.688 nan 8.310 nan 0.000 0.533 44 G N 0.362 109.078 108.800 -0.140 0.000 2.603 44 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 44 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 44 G C -1.060 173.749 174.900 -0.152 0.000 1.286 44 G CA -1.145 43.865 45.100 -0.150 0.000 0.871 44 G HN 0.159 nan 8.290 nan 0.000 0.568 45 Y N 0.731 121.014 120.300 -0.029 0.000 2.359 45 Y HA 0.442 4.992 4.550 -0.000 0.000 0.330 45 Y C -1.270 174.586 175.900 -0.073 0.000 1.143 45 Y CA -1.266 56.807 58.100 -0.045 0.000 1.318 45 Y CB 0.474 38.913 38.460 -0.035 0.000 1.234 45 Y HN 0.374 nan 8.280 nan 0.000 0.522 46 P HA 0.037 nan 4.420 nan 0.000 0.269 46 P C -0.994 176.327 177.300 0.035 0.000 1.217 46 P CA 0.005 63.122 63.100 0.028 0.000 0.783 46 P CB 0.742 32.498 31.700 0.092 0.000 0.898 47 V N 3.245 123.170 119.914 0.019 0.000 2.760 47 V HA 0.530 4.650 4.120 -0.000 0.000 0.309 47 V C -1.196 174.858 176.094 -0.067 0.000 1.077 47 V CA -0.795 61.453 62.300 -0.088 0.000 0.910 47 V CB 1.532 33.285 31.823 -0.117 0.000 1.008 47 V HN 0.263 nan 8.190 nan 0.000 0.424 48 I N 6.965 127.418 120.570 -0.194 0.000 2.382 48 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 48 I C -1.325 174.608 176.117 -0.306 0.000 1.002 48 I CA -0.551 60.666 61.300 -0.138 0.000 1.135 48 I CB 1.582 39.520 38.000 -0.103 0.000 1.288 48 I HN 0.543 nan 8.210 nan 0.000 0.448 49 Y N 5.445 125.719 120.300 -0.043 0.000 2.350 49 Y HA 0.394 4.944 4.550 -0.000 0.000 0.340 49 Y C 0.137 175.984 175.900 -0.088 0.000 1.006 49 Y CA -0.537 57.538 58.100 -0.041 0.000 1.166 49 Y CB 1.412 39.904 38.460 0.052 0.000 1.168 49 Y HN 0.213 nan 8.280 nan 0.000 0.502 50 V N 6.299 126.227 119.914 0.022 0.000 2.326 50 V HA 0.272 4.392 4.120 -0.000 0.000 0.281 50 V C 0.032 176.274 176.094 0.247 0.000 1.015 50 V CA -0.930 61.389 62.300 0.031 0.000 0.823 50 V CB 0.720 32.363 31.823 -0.300 0.000 1.009 50 V HN 0.646 nan 8.190 nan 0.000 0.436 51 L N 3.653 125.067 121.223 0.318 0.000 2.464 51 L HA 0.361 4.701 4.340 -0.000 0.000 0.264 51 L C 0.718 177.943 176.870 0.591 0.000 1.199 51 L CA -0.264 54.815 54.840 0.398 0.000 0.818 51 L CB 0.165 42.320 42.059 0.159 0.000 1.102 51 L HN 0.651 nan 8.230 nan 0.000 0.473 52 D N 1.753 122.584 120.400 0.717 0.000 2.697 52 D HA -0.166 4.474 4.640 -0.000 0.000 0.238 52 D C 1.196 177.731 176.300 0.391 0.000 1.152 52 D CA 0.894 55.284 54.000 0.650 0.000 0.666 52 D CB -0.824 40.497 40.800 0.868 0.000 1.037 52 D HN 0.967 nan 8.370 nan 0.000 0.423 53 G N 1.008 109.966 108.800 0.263 0.000 2.469 53 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 53 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 53 G C 1.470 176.385 174.900 0.025 0.000 1.150 53 G CA 0.860 46.032 45.100 0.120 0.000 0.763 53 G HN 0.434 nan 8.290 nan 0.000 0.561 54 N N 1.241 119.899 118.700 -0.071 0.000 2.272 54 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 54 N C 2.384 177.788 175.510 -0.178 0.000 1.014 54 N CA 1.189 54.186 53.050 -0.088 0.000 0.870 54 N CB -0.161 38.277 38.487 -0.082 0.000 0.975 54 N HN 0.402 nan 8.380 nan 0.000 0.433 55 A N -0.086 122.487 122.820 -0.412 0.000 1.975 55 A HA 0.109 4.428 4.320 -0.000 0.000 0.215 55 A C 1.128 178.323 177.584 -0.649 0.000 1.170 55 A CA 0.731 52.249 52.037 -0.864 0.000 0.656 55 A CB -0.010 17.924 19.000 -1.777 0.000 0.821 55 A HN 0.182 nan 8.150 nan 0.000 0.449 56 F N -3.484 116.537 119.950 0.117 0.000 2.831 56 F HA 0.252 4.779 4.527 -0.000 0.000 0.334 56 F C 1.288 177.217 175.800 0.215 0.000 1.071 56 F CA -1.200 56.903 58.000 0.171 0.000 1.172 56 F CB -0.397 38.743 39.000 0.234 0.000 1.054 56 F HN 0.238 nan 8.300 nan 0.000 0.572 57 F N 1.890 121.972 119.950 0.221 0.000 2.065 57 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 57 F C 2.411 178.326 175.800 0.191 0.000 1.112 57 F CA 2.076 60.176 58.000 0.167 0.000 1.212 57 F CB -0.254 38.838 39.000 0.153 0.000 0.975 57 F HN -0.144 nan 8.300 nan 0.000 0.476 58 Q N -0.104 119.761 119.800 0.110 0.000 2.124 58 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 58 Q C 2.245 178.221 176.000 -0.040 0.000 0.977 58 Q CA 2.084 57.882 55.803 -0.008 0.000 0.850 58 Q CB -1.136 27.671 28.738 0.115 0.000 0.901 58 Q HN 0.449 nan 8.270 nan 0.000 0.429 59 T N 1.024 115.590 114.554 0.019 0.000 2.684 59 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 59 T C 1.625 176.230 174.700 -0.159 0.000 1.036 59 T CA 1.195 63.268 62.100 -0.046 0.000 1.148 59 T CB -0.369 68.504 68.868 0.009 0.000 0.863 59 T HN 0.142 nan 8.240 nan 0.000 0.436 60 F N 0.620 120.432 119.950 -0.230 0.000 2.102 60 F HA -0.063 4.463 4.527 -0.000 0.000 0.298 60 F C 2.488 178.108 175.800 -0.300 0.000 1.105 60 F CA 1.561 59.391 58.000 -0.284 0.000 1.239 60 F CB -0.647 38.162 39.000 -0.320 0.000 0.991 60 F HN 0.265 nan 8.300 nan 0.000 0.474 61 H N 0.194 119.070 119.070 -0.324 0.000 2.290 61 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 61 H C 2.047 177.233 175.328 -0.237 0.000 1.087 61 H CA 2.371 58.178 56.048 -0.401 0.000 1.291 61 H CB -0.292 29.069 29.762 -0.667 0.000 1.369 61 H HN 0.311 nan 8.280 nan 0.000 0.492 62 E N -0.256 119.730 120.200 -0.357 0.000 2.072 62 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 62 E C 2.413 178.843 176.600 -0.283 0.000 0.985 62 E CA 0.692 56.886 56.400 -0.342 0.000 0.801 62 E CB -0.169 29.432 29.700 -0.165 0.000 0.750 62 E HN 0.614 nan 8.360 nan 0.000 0.452 63 A N 1.042 123.715 122.820 -0.244 0.000 1.877 63 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 63 A C 2.512 179.974 177.584 -0.203 0.000 1.186 63 A CA 1.222 53.128 52.037 -0.218 0.000 0.620 63 A CB -0.710 18.138 19.000 -0.252 0.000 0.822 63 A HN 0.109 nan 8.150 nan 0.000 0.443 64 V N 0.352 120.141 119.914 -0.208 0.000 2.343 64 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 64 V C 2.551 178.533 176.094 -0.187 0.000 1.051 64 V CA 2.399 64.600 62.300 -0.166 0.000 1.036 64 V CB -0.678 31.070 31.823 -0.124 0.000 0.654 64 V HN 0.707 nan 8.190 nan 0.000 0.451 65 K N -0.047 120.182 120.400 -0.284 0.000 2.063 65 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 65 K C 2.041 178.535 176.600 -0.176 0.000 1.048 65 K CA 1.838 57.964 56.287 -0.270 0.000 0.928 65 K CB -0.195 32.035 32.500 -0.449 0.000 0.713 65 K HN 0.445 nan 8.250 nan 0.000 0.442 66 I N 0.588 121.054 120.570 -0.173 0.000 2.235 66 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 66 I C 2.418 178.474 176.117 -0.102 0.000 1.085 66 I CA 1.112 62.338 61.300 -0.123 0.000 1.378 66 I CB -0.186 37.742 38.000 -0.119 0.000 1.076 66 I HN 0.234 nan 8.210 nan 0.000 0.415 67 Q N 0.340 120.074 119.800 -0.111 0.000 2.230 67 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 67 Q C 2.233 178.187 176.000 -0.077 0.000 0.963 67 Q CA 1.684 57.431 55.803 -0.094 0.000 0.866 67 Q CB -0.094 28.580 28.738 -0.106 0.000 0.931 67 Q HN 0.550 nan 8.270 nan 0.000 0.452 68 S N -0.464 115.190 115.700 -0.076 0.000 2.561 68 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 68 S C 1.890 176.468 174.600 -0.037 0.000 0.977 68 S CA 0.287 58.456 58.200 -0.051 0.000 0.926 68 S CB -0.108 63.065 63.200 -0.045 0.000 0.769 68 S HN 0.093 nan 8.310 nan 0.000 0.533 69 V N 1.340 121.227 119.914 -0.045 0.000 2.343 69 V HA 0.005 4.125 4.120 -0.000 0.000 0.247 69 V C 1.973 178.051 176.094 -0.027 0.000 1.051 69 V CA 1.873 64.154 62.300 -0.033 0.000 1.036 69 V CB -0.728 31.072 31.823 -0.038 0.000 0.654 69 V HN 0.572 nan 8.190 nan 0.000 0.451 70 R N 0.098 120.577 120.500 -0.034 0.000 3.301 70 R HA 0.500 4.840 4.340 -0.000 0.000 0.286 70 R C 1.215 177.495 176.300 -0.034 0.000 1.386 70 R CA 0.445 56.526 56.100 -0.031 0.000 1.607 70 R CB 0.410 30.690 30.300 -0.033 0.000 1.305 70 R HN 0.295 nan 8.270 nan 0.000 0.637 71 A N 1.877 124.680 122.820 -0.028 0.000 1.978 71 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 71 A C 1.475 179.039 177.584 -0.033 0.000 1.170 71 A CA 1.248 53.267 52.037 -0.029 0.000 0.636 71 A CB -0.116 18.875 19.000 -0.015 0.000 0.810 71 A HN 0.632 nan 8.150 nan 0.000 0.448 72 E N -0.180 120.003 120.200 -0.028 0.000 2.285 72 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 72 E C 1.758 178.337 176.600 -0.035 0.000 0.997 72 E CA 0.607 56.989 56.400 -0.029 0.000 0.845 72 E CB -0.141 29.546 29.700 -0.022 0.000 0.782 72 E HN 0.568 nan 8.360 nan 0.000 0.491 73 K N 0.232 120.610 120.400 -0.037 0.000 2.098 73 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 73 K C 2.179 178.748 176.600 -0.051 0.000 1.051 73 K CA 1.564 57.826 56.287 -0.041 0.000 0.957 73 K CB 0.045 32.522 32.500 -0.038 0.000 0.738 73 K HN 0.188 nan 8.250 nan 0.000 0.447 74 T N -3.193 111.327 114.554 -0.056 0.000 3.057 74 T HA 0.115 4.465 4.350 -0.000 0.000 0.254 74 T C 1.358 176.010 174.700 -0.081 0.000 1.094 74 T CA 0.778 62.836 62.100 -0.071 0.000 1.088 74 T CB 0.316 69.140 68.868 -0.074 0.000 0.934 74 T HN 0.319 nan 8.240 nan 0.000 0.497 75 G N 0.827 109.583 108.800 -0.073 0.000 2.153 75 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 75 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 75 G C 0.017 174.863 174.900 -0.091 0.000 0.994 75 G CA 0.165 45.214 45.100 -0.084 0.000 0.698 75 G HN 0.756 nan 8.290 nan 0.000 0.521 76 V N 1.236 121.105 119.914 -0.075 0.000 2.370 76 V HA 0.583 4.703 4.120 -0.000 0.000 0.283 76 V C 0.633 176.707 176.094 -0.033 0.000 1.023 76 V CA -0.336 61.924 62.300 -0.067 0.000 0.857 76 V CB 1.721 33.495 31.823 -0.081 0.000 0.985 76 V HN 0.339 nan 8.190 nan 0.000 0.443 77 S N 6.883 122.581 115.700 -0.004 0.000 2.565 77 S HA 0.382 4.851 4.470 -0.000 0.000 0.274 77 S C -2.395 172.227 174.600 0.037 0.000 1.309 77 S CA -0.867 57.358 58.200 0.042 0.000 1.043 77 S CB 0.905 64.175 63.200 0.117 0.000 0.939 77 S HN 0.587 nan 8.310 nan 0.000 0.504 78 P HA 0.274 nan 4.420 nan 0.000 0.263 78 P C -1.145 176.188 177.300 0.055 0.000 1.195 78 P CA 0.109 63.232 63.100 0.039 0.000 0.762 78 P CB 0.297 32.058 31.700 0.102 0.000 0.799 79 A N 3.941 126.736 122.820 -0.042 0.000 2.515 79 A HA 0.592 4.911 4.320 -0.000 0.000 0.298 79 A C -0.529 176.920 177.584 -0.225 0.000 1.059 79 A CA -0.826 51.170 52.037 -0.068 0.000 0.698 79 A CB 0.988 19.979 19.000 -0.015 0.000 1.289 79 A HN 0.429 nan 8.150 nan 0.000 0.404 80 I N 2.567 122.955 120.570 -0.304 0.000 2.556 80 I HA 0.126 4.295 4.170 -0.000 0.000 0.284 80 I C -0.431 175.498 176.117 -0.314 0.000 1.114 80 I CA -0.027 61.032 61.300 -0.402 0.000 1.418 80 I CB 0.550 38.256 38.000 -0.490 0.000 1.394 80 I HN 0.361 nan 8.210 nan 0.000 0.552 81 I N 7.397 127.807 120.570 -0.267 0.000 2.377 81 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 81 I C -0.152 175.863 176.117 -0.170 0.000 0.987 81 I CA -0.620 60.558 61.300 -0.203 0.000 1.185 81 I CB 1.506 39.419 38.000 -0.146 0.000 1.341 81 I HN 0.124 nan 8.210 nan 0.000 0.455 82 V N 5.388 125.130 119.914 -0.287 0.000 2.304 82 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 82 V C 0.695 176.738 176.094 -0.084 0.000 1.018 82 V CA -0.670 61.462 62.300 -0.281 0.000 0.814 82 V CB 1.309 32.789 31.823 -0.571 0.000 1.021 82 V HN 0.919 nan 8.190 nan 0.000 0.440 83 G N 3.432 112.245 108.800 0.023 0.000 2.349 83 G HA2 0.453 4.412 3.960 -0.000 0.000 0.281 83 G HA3 0.453 4.412 3.960 -0.000 0.000 0.281 83 G C -0.343 174.518 174.900 -0.066 0.000 1.182 83 G CA -0.236 44.892 45.100 0.047 0.000 0.899 83 G HN 0.539 nan 8.290 nan 0.000 0.455 84 V N 3.508 123.458 119.914 0.059 0.000 2.284 84 V HA 0.594 4.714 4.120 -0.000 0.000 0.260 84 V C 0.989 177.078 176.094 -0.009 0.000 1.084 84 V CA 0.153 62.503 62.300 0.084 0.000 0.894 84 V CB 0.207 32.172 31.823 0.238 0.000 1.119 84 V HN 0.886 nan 8.190 nan 0.000 0.484 85 G N 3.062 111.734 108.800 -0.213 0.000 3.209 85 G HA2 0.744 4.704 3.960 -0.000 0.000 0.236 85 G HA3 0.744 4.704 3.960 -0.000 0.000 0.236 85 G C -1.719 172.813 174.900 -0.612 0.000 1.329 85 G CA -0.608 44.288 45.100 -0.339 0.000 1.015 85 G HN 0.377 nan 8.290 nan 0.000 0.571 86 Y N -0.834 119.423 120.300 -0.072 0.000 2.576 86 Y HA 0.453 5.003 4.550 -0.000 0.000 0.346 86 Y C -2.054 173.784 175.900 -0.104 0.000 1.018 86 Y CA -2.248 55.780 58.100 -0.120 0.000 1.050 86 Y CB 2.692 41.064 38.460 -0.147 0.000 1.280 86 Y HN 0.237 nan 8.280 nan 0.000 0.474 87 P HA 0.168 nan 4.420 nan 0.000 0.244 87 P C -0.843 176.468 177.300 0.019 0.000 1.769 87 P CA 0.602 63.706 63.100 0.006 0.000 1.102 87 P CB -0.394 31.288 31.700 -0.030 0.000 1.937 88 I N -2.264 118.324 120.570 0.030 0.000 3.074 88 I HA 0.427 4.597 4.170 -0.000 0.000 0.310 88 I C 0.516 176.640 176.117 0.011 0.000 1.153 88 I CA -1.249 60.060 61.300 0.015 0.000 0.993 88 I CB 2.595 40.601 38.000 0.009 0.000 1.237 88 I HN -0.207 nan 8.210 nan 0.000 0.443 89 E N 2.066 122.267 120.200 0.001 0.000 2.340 89 E HA 0.186 4.536 4.350 -0.000 0.000 0.194 89 E C 1.021 177.612 176.600 -0.015 0.000 0.996 89 E CA 0.213 56.613 56.400 -0.001 0.000 0.869 89 E CB 0.589 30.288 29.700 -0.001 0.000 0.835 89 E HN 0.848 nan 8.360 nan 0.000 0.493 90 G N 0.238 109.024 108.800 -0.024 0.000 2.525 90 G HA2 0.308 4.268 3.960 -0.000 0.000 0.287 90 G HA3 0.308 4.268 3.960 -0.000 0.000 0.287 90 G C 0.738 175.567 174.900 -0.118 0.000 1.350 90 G CA 0.184 45.255 45.100 -0.047 0.000 1.039 90 G HN 0.150 nan 8.290 nan 0.000 0.513 91 A N -1.191 121.496 122.820 -0.222 0.000 1.903 91 A HA 0.460 4.780 4.320 -0.000 0.000 0.213 91 A C 0.315 177.454 177.584 -0.742 0.000 1.185 91 A CA 0.688 52.384 52.037 -0.568 0.000 0.628 91 A CB -0.127 18.393 19.000 -0.800 0.000 0.830 91 A HN 0.351 nan 8.150 nan 0.000 0.446 92 F N -1.019 118.914 119.950 -0.028 0.000 2.532 92 F HA 0.544 5.071 4.527 -0.000 0.000 0.321 92 F C 0.501 176.242 175.800 -0.098 0.000 1.089 92 F CA -1.014 56.968 58.000 -0.030 0.000 0.926 92 F CB 2.010 41.010 39.000 -0.000 0.000 1.168 92 F HN -0.128 nan 8.300 nan 0.000 0.459 93 S N 1.745 117.420 115.700 -0.041 0.000 2.592 93 S HA 0.369 4.839 4.470 -0.000 0.000 0.305 93 S C 1.239 175.668 174.600 -0.286 0.000 1.118 93 S CA -0.066 57.972 58.200 -0.269 0.000 1.075 93 S CB -0.031 62.766 63.200 -0.672 0.000 1.107 93 S HN 0.905 nan 8.310 nan 0.000 0.503 94 G N 3.251 111.972 108.800 -0.131 0.000 2.553 94 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 94 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 94 G C 1.193 175.995 174.900 -0.163 0.000 1.195 94 G CA 1.098 46.133 45.100 -0.109 0.000 0.779 94 G HN 0.707 nan 8.290 nan 0.000 0.577 95 E N 0.064 120.169 120.200 -0.159 0.000 2.046 95 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 95 E C 2.652 179.127 176.600 -0.208 0.000 0.982 95 E CA 1.013 57.331 56.400 -0.136 0.000 0.800 95 E CB -0.007 29.632 29.700 -0.100 0.000 0.756 95 E HN 0.382 nan 8.360 nan 0.000 0.449 96 E N 0.627 120.627 120.200 -0.334 0.000 2.058 96 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 96 E C 2.042 178.311 176.600 -0.552 0.000 0.997 96 E CA 1.644 57.789 56.400 -0.425 0.000 0.801 96 E CB -0.341 28.977 29.700 -0.636 0.000 0.746 96 E HN 0.285 nan 8.360 nan 0.000 0.450 97 R N 0.231 120.260 120.500 -0.785 0.000 2.115 97 R HA -0.019 4.321 4.340 -0.000 0.000 0.230 97 R C 2.380 178.206 176.300 -0.790 0.000 1.111 97 R CA 1.395 56.866 56.100 -1.050 0.000 0.976 97 R CB -1.193 28.570 30.300 -0.894 0.000 0.870 97 R HN 0.277 nan 8.270 nan 0.000 0.445 98 C N 0.724 119.790 119.300 -0.390 0.000 2.429 98 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 98 C C 2.552 177.460 174.990 -0.137 0.000 1.262 98 C CA 0.614 59.510 59.018 -0.205 0.000 1.733 98 C CB -1.196 26.499 27.740 -0.076 0.000 2.010 98 C HN 0.656 nan 8.230 nan 0.000 0.483 99 Y N 1.726 121.890 120.300 -0.228 0.000 2.163 99 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 99 Y C 2.134 177.948 175.900 -0.143 0.000 1.136 99 Y CA 2.290 60.311 58.100 -0.132 0.000 1.147 99 Y CB -0.655 37.743 38.460 -0.103 0.000 0.987 99 Y HN 0.310 nan 8.280 nan 0.000 0.509 100 D N -0.542 119.643 120.400 -0.358 0.000 2.178 100 D HA -0.147 4.492 4.640 -0.000 0.000 0.201 100 D C 1.680 177.838 176.300 -0.237 0.000 0.980 100 D CA 1.284 54.965 54.000 -0.531 0.000 0.842 100 D CB -0.314 39.784 40.800 -1.169 0.000 0.948 100 D HN 0.331 nan 8.370 nan 0.000 0.472 101 F N 0.275 120.049 119.950 -0.294 0.000 2.698 101 F HA 0.125 4.652 4.527 -0.000 0.000 0.295 101 F C 1.027 176.778 175.800 -0.082 0.000 1.124 101 F CA 0.006 57.936 58.000 -0.116 0.000 1.426 101 F CB -0.841 38.070 39.000 -0.148 0.000 1.120 101 F HN -0.233 nan 8.300 nan 0.000 0.583 102 T N -1.355 113.126 114.554 -0.123 0.000 2.744 102 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 102 T C -2.031 172.555 174.700 -0.189 0.000 0.957 102 T CA -2.015 59.840 62.100 -0.409 0.000 1.002 102 T CB 2.125 70.558 68.868 -0.725 0.000 0.919 102 T HN -0.186 nan 8.240 nan 0.000 0.468 103 P HA 0.052 nan 4.420 nan 0.000 0.222 103 P C 0.250 177.537 177.300 -0.023 0.000 1.153 103 P CA 0.407 63.353 63.100 -0.256 0.000 0.798 103 P CB 0.208 31.490 31.700 -0.696 0.000 0.796 104 S N -2.207 113.576 115.700 0.138 0.000 2.632 104 S HA 0.487 4.957 4.470 -0.000 0.000 0.289 104 S C -0.438 174.344 174.600 0.303 0.000 1.115 104 S CA -1.013 57.304 58.200 0.195 0.000 0.889 104 S CB 1.176 64.472 63.200 0.160 0.000 1.116 104 S HN -0.246 nan 8.310 nan 0.000 0.486 105 V N 3.044 123.083 119.914 0.208 0.000 2.572 105 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 105 V C 0.759 176.939 176.094 0.143 0.000 1.039 105 V CA -0.669 61.756 62.300 0.208 0.000 1.055 105 V CB -0.080 31.834 31.823 0.152 0.000 0.969 105 V HN 0.793 nan 8.190 nan 0.000 0.482 106 I N 2.496 123.137 120.570 0.118 0.000 2.845 106 I HA 0.083 4.252 4.170 -0.000 0.000 0.296 106 I C 0.999 177.056 176.117 -0.101 0.000 1.216 106 I CA 0.459 61.669 61.300 -0.149 0.000 1.438 106 I CB -0.061 37.806 38.000 -0.222 0.000 1.342 106 I HN 0.677 nan 8.210 nan 0.000 0.577 107 S N 4.774 120.372 115.700 -0.170 0.000 2.586 107 S HA 0.020 4.490 4.470 -0.000 0.000 0.256 107 S C 0.278 174.855 174.600 -0.039 0.000 1.392 107 S CA 0.064 58.207 58.200 -0.095 0.000 0.983 107 S CB 0.452 63.574 63.200 -0.129 0.000 0.897 107 S HN 0.769 nan 8.310 nan 0.000 0.566 119 W N 2.195 123.507 121.300 0.021 0.000 2.073 119 W HA 0.312 4.972 4.660 -0.000 0.000 0.358 119 W C -1.213 175.327 176.519 0.034 0.000 1.321 119 W CA -0.314 57.051 57.345 0.033 0.000 1.317 119 W CB -0.375 29.116 29.460 0.051 0.000 1.226 119 W HN 0.226 nan 8.180 nan 0.000 0.622 120 P HA 0.071 nan 4.420 nan 0.000 0.275 120 P C -0.819 176.599 177.300 0.195 0.000 1.228 120 P CA -0.419 62.797 63.100 0.193 0.000 0.786 120 P CB 0.680 32.475 31.700 0.158 0.000 0.927 121 K N 1.182 121.654 120.400 0.119 0.000 2.511 121 K HA 0.100 4.420 4.320 -0.000 0.000 0.280 121 K C 0.425 177.217 176.600 0.320 0.000 1.008 121 K CA 0.656 57.037 56.287 0.158 0.000 1.050 121 K CB 0.096 32.564 32.500 -0.053 0.000 0.889 121 K HN 0.617 nan 8.250 nan 0.000 0.484 122 T N -0.691 114.082 114.554 0.365 0.000 2.910 122 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 122 T C 0.665 175.538 174.700 0.287 0.000 1.050 122 T CA -0.227 62.074 62.100 0.334 0.000 1.011 122 T CB 1.882 70.980 68.868 0.382 0.000 1.195 122 T HN 0.685 nan 8.240 nan 0.000 0.540 123 G N -0.748 108.105 108.800 0.088 0.000 2.130 123 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.216 123 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.216 123 G C 0.704 175.498 174.900 -0.177 0.000 0.999 123 G CA 0.058 45.178 45.100 0.033 0.000 0.686 123 G HN 1.424 nan 8.290 nan 0.000 0.515 124 G N -0.392 108.011 108.800 -0.662 0.000 3.189 124 G HA2 0.536 4.496 3.960 -0.000 0.000 0.225 124 G HA3 0.536 4.496 3.960 -0.000 0.000 0.225 124 G C 1.549 176.323 174.900 -0.209 0.000 1.159 124 G CA 1.627 46.120 45.100 -1.012 0.000 0.763 124 G HN 1.349 nan 8.290 nan 0.000 0.549 125 A N 0.419 123.269 122.820 0.050 0.000 1.940 125 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 125 A C 2.012 179.943 177.584 0.578 0.000 1.176 125 A CA 1.731 54.053 52.037 0.476 0.000 0.631 125 A CB -0.722 18.544 19.000 0.442 0.000 0.814 125 A HN 0.529 nan 8.150 nan 0.000 0.446 126 H N 0.211 119.469 119.070 0.312 0.000 2.321 126 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 126 H C 1.647 177.201 175.328 0.377 0.000 1.087 126 H CA 1.878 58.131 56.048 0.342 0.000 1.319 126 H CB -0.128 29.774 29.762 0.234 0.000 1.379 126 H HN 0.393 nan 8.280 nan 0.000 0.501 127 N N 0.307 119.177 118.700 0.283 0.000 2.223 127 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 127 N C 1.814 177.526 175.510 0.337 0.000 1.016 127 N CA 0.752 53.949 53.050 0.246 0.000 0.863 127 N CB -0.678 37.999 38.487 0.317 0.000 0.983 127 N HN 0.303 nan 8.380 nan 0.000 0.429 128 F N 0.548 120.634 119.950 0.228 0.000 2.163 128 F HA 0.013 4.540 4.527 -0.000 0.000 0.297 128 F C 2.048 178.048 175.800 0.334 0.000 1.094 128 F CA 0.448 58.599 58.000 0.250 0.000 1.290 128 F CB -0.686 38.405 39.000 0.153 0.000 1.017 128 F HN -0.068 nan 8.300 nan 0.000 0.483 129 F N 1.024 121.139 119.950 0.275 0.000 2.134 129 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 129 F C 2.341 178.127 175.800 -0.023 0.000 1.097 129 F CA 2.224 60.318 58.000 0.156 0.000 1.264 129 F CB -1.027 38.114 39.000 0.235 0.000 1.001 129 F HN -0.089 nan 8.300 nan 0.000 0.479 130 T N 1.045 115.563 114.554 -0.060 0.000 2.665 130 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 130 T C 1.689 176.296 174.700 -0.156 0.000 1.035 130 T CA 1.849 63.842 62.100 -0.177 0.000 1.151 130 T CB -0.962 67.844 68.868 -0.105 0.000 0.862 130 T HN 0.407 nan 8.240 nan 0.000 0.438 131 F N 1.808 121.665 119.950 -0.154 0.000 2.065 131 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 131 F C 2.014 177.633 175.800 -0.301 0.000 1.112 131 F CA 1.114 59.011 58.000 -0.171 0.000 1.212 131 F CB -0.625 38.305 39.000 -0.116 0.000 0.975 131 F HN 0.109 nan 8.300 nan 0.000 0.476 132 I N 0.163 120.340 120.570 -0.656 0.000 2.127 132 I HA -0.281 3.888 4.170 -0.000 0.000 0.241 132 I C 2.445 178.149 176.117 -0.688 0.000 1.075 132 I CA 1.637 62.481 61.300 -0.760 0.000 1.334 132 I CB -0.593 37.049 38.000 -0.598 0.000 1.040 132 I HN 0.183 nan 8.210 nan 0.000 0.405 133 E N 0.599 120.370 120.200 -0.714 0.000 2.072 133 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 133 E C 1.965 178.308 176.600 -0.427 0.000 0.982 133 E CA 1.187 57.197 56.400 -0.650 0.000 0.803 133 E CB -0.073 29.118 29.700 -0.847 0.000 0.755 133 E HN 0.578 nan 8.360 nan 0.000 0.453 134 E N -0.229 119.751 120.200 -0.367 0.000 2.415 134 E HA 0.014 4.364 4.350 -0.000 0.000 0.197 134 E C 1.310 177.793 176.600 -0.194 0.000 1.007 134 E CA 0.251 56.518 56.400 -0.222 0.000 0.890 134 E CB 0.471 30.086 29.700 -0.142 0.000 0.891 134 E HN 0.238 nan 8.360 nan 0.000 0.496 135 E N -0.105 119.913 120.200 -0.303 0.000 2.629 135 E HA 0.018 4.368 4.350 -0.000 0.000 0.197 135 E C 1.696 178.106 176.600 -0.317 0.000 0.955 135 E CA -0.118 56.128 56.400 -0.257 0.000 1.191 135 E CB 0.003 29.601 29.700 -0.170 0.000 1.175 135 E HN -0.047 nan 8.360 nan 0.000 0.501 136 L N 2.410 123.256 121.223 -0.630 0.000 2.005 136 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 136 L C 1.976 178.779 176.870 -0.112 0.000 1.072 136 L CA 1.976 56.580 54.840 -0.394 0.000 0.744 136 L CB -0.203 41.472 42.059 -0.640 0.000 0.895 136 L HN -0.067 nan 8.230 nan 0.000 0.433 137 K N -0.383 119.889 120.400 -0.214 0.000 2.032 137 K HA -0.145 4.174 4.320 -0.000 0.000 0.209 137 K C -0.102 176.500 176.600 0.004 0.000 1.048 137 K CA 1.982 58.216 56.287 -0.088 0.000 0.927 137 K CB -1.380 30.972 32.500 -0.247 0.000 0.712 137 K HN 0.354 nan 8.250 nan 0.000 0.441 138 P HA -0.171 nan 4.420 nan 0.000 0.216 138 P C 1.191 178.524 177.300 0.055 0.000 1.150 138 P CA 1.217 64.313 63.100 -0.007 0.000 0.837 138 P CB 0.074 31.747 31.700 -0.044 0.000 0.786 139 Q N -0.962 118.891 119.800 0.089 0.000 2.079 139 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 139 Q C 2.218 178.465 176.000 0.412 0.000 0.974 139 Q CA 1.263 57.162 55.803 0.160 0.000 0.840 139 Q CB -0.921 27.893 28.738 0.126 0.000 0.898 139 Q HN 0.311 nan 8.270 nan 0.000 0.430 140 I N 1.208 122.070 120.570 0.487 0.000 2.226 140 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 140 I C 2.045 178.420 176.117 0.429 0.000 1.100 140 I CA 1.330 62.952 61.300 0.537 0.000 1.374 140 I CB -0.180 38.000 38.000 0.301 0.000 1.057 140 I HN 0.181 nan 8.210 nan 0.000 0.413 141 E N 0.319 120.672 120.200 0.255 0.000 2.204 141 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 141 E C 2.032 178.714 176.600 0.136 0.000 0.989 141 E CA 1.073 57.579 56.400 0.177 0.000 0.824 141 E CB -0.057 29.704 29.700 0.102 0.000 0.756 141 E HN 0.573 nan 8.360 nan 0.000 0.477 142 K N 0.111 120.580 120.400 0.114 0.000 2.243 142 K HA 0.054 4.374 4.320 -0.000 0.000 0.201 142 K C 1.572 178.178 176.600 0.010 0.000 1.051 142 K CA 0.914 57.229 56.287 0.047 0.000 0.970 142 K CB 0.194 32.701 32.500 0.012 0.000 0.755 142 K HN -0.073 nan 8.250 nan 0.000 0.465 143 N N -0.397 118.322 118.700 0.032 0.000 2.392 143 N HA 0.119 4.859 4.740 -0.000 0.000 0.177 143 N C -0.640 174.537 175.510 -0.554 0.000 1.066 143 N CA 0.537 53.450 53.050 -0.228 0.000 0.895 143 N CB 0.312 38.711 38.487 -0.148 0.000 0.988 143 N HN 0.075 nan 8.380 nan 0.000 0.457 144 F N 0.289 120.329 119.950 0.150 0.000 2.613 144 F HA 0.282 4.809 4.527 -0.000 0.000 0.314 144 F C 0.413 176.286 175.800 0.122 0.000 1.075 144 F CA -1.092 56.992 58.000 0.141 0.000 0.945 144 F CB 1.487 40.562 39.000 0.125 0.000 1.310 144 F HN -0.296 nan 8.300 nan 0.000 0.467 145 E N 2.735 123.137 120.200 0.337 0.000 1.932 145 E HA 0.249 4.599 4.350 -0.000 0.000 0.275 145 E C -1.004 175.706 176.600 0.185 0.000 1.159 145 E CA -0.190 56.315 56.400 0.174 0.000 0.905 145 E CB 0.125 29.858 29.700 0.056 0.000 1.059 145 E HN 0.296 nan 8.360 nan 0.000 0.400 146 I N 3.305 123.962 120.570 0.144 0.000 2.359 146 I HA 0.126 4.295 4.170 -0.000 0.000 0.294 146 I C 0.250 176.387 176.117 0.033 0.000 0.987 146 I CA -0.667 60.701 61.300 0.113 0.000 1.225 146 I CB 1.341 39.414 38.000 0.120 0.000 1.366 146 I HN 0.463 nan 8.210 nan 0.000 0.466 147 D N 6.175 126.571 120.400 -0.006 0.000 2.374 147 D HA 0.085 4.725 4.640 -0.000 0.000 0.240 147 D C 0.866 177.114 176.300 -0.086 0.000 1.229 147 D CA 0.010 53.962 54.000 -0.079 0.000 0.895 147 D CB 0.808 41.513 40.800 -0.158 0.000 1.046 147 D HN 0.411 nan 8.370 nan 0.000 0.498 148 K N 1.636 121.997 120.400 -0.064 0.000 2.439 148 K HA 0.036 4.356 4.320 -0.000 0.000 0.197 148 K C 1.641 178.165 176.600 -0.126 0.000 1.041 148 K CA 0.432 56.688 56.287 -0.051 0.000 0.970 148 K CB 0.426 32.923 32.500 -0.006 0.000 0.773 148 K HN 0.374 nan 8.250 nan 0.000 0.479 149 G N 0.886 109.515 108.800 -0.285 0.000 3.141 149 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.218 149 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.218 149 G C 0.326 174.889 174.900 -0.562 0.000 1.170 149 G CA -0.068 44.598 45.100 -0.724 0.000 0.769 149 G HN 0.109 nan 8.290 nan 0.000 0.546 150 K N 0.852 121.060 120.400 -0.320 0.000 3.206 150 K HA 0.198 4.518 4.320 -0.000 0.000 0.180 150 K C -0.456 176.150 176.600 0.010 0.000 1.088 150 K CA -0.151 55.991 56.287 -0.241 0.000 0.872 150 K CB 0.848 32.969 32.500 -0.632 0.000 0.976 150 K HN 0.263 nan 8.250 nan 0.000 0.564 151 Q N 0.591 120.442 119.800 0.085 0.000 2.282 151 Q HA 0.358 4.698 4.340 -0.000 0.000 0.260 151 Q C -0.526 175.667 176.000 0.321 0.000 0.964 151 Q CA -0.487 55.456 55.803 0.233 0.000 0.880 151 Q CB 2.188 31.060 28.738 0.223 0.000 1.286 151 Q HN 0.003 nan 8.270 nan 0.000 0.445 152 T N 2.093 116.846 114.554 0.331 0.000 2.856 152 T HA 0.475 4.825 4.350 -0.000 0.000 0.283 152 T C -1.240 173.496 174.700 0.059 0.000 1.008 152 T CA -0.603 61.614 62.100 0.194 0.000 0.997 152 T CB 1.027 70.013 68.868 0.197 0.000 0.992 152 T HN 0.306 nan 8.240 nan 0.000 0.454 153 L N 4.083 125.090 121.223 -0.361 0.000 2.305 153 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 153 L C -1.327 175.476 176.870 -0.112 0.000 1.013 153 L CA -0.839 53.660 54.840 -0.568 0.000 0.819 153 L CB 0.617 41.845 42.059 -1.385 0.000 1.227 153 L HN 0.634 nan 8.230 nan 0.000 0.417 154 F N 4.651 124.493 119.950 -0.180 0.000 2.458 154 F HA 0.859 5.386 4.527 -0.000 0.000 0.336 154 F C 0.080 175.800 175.800 -0.135 0.000 1.114 154 F CA -0.308 57.595 58.000 -0.161 0.000 0.987 154 F CB 1.622 40.380 39.000 -0.403 0.000 1.130 154 F HN 0.580 nan 8.300 nan 0.000 0.458 155 G N 3.874 112.004 108.800 -1.117 0.000 2.719 155 G HA2 0.465 4.424 3.960 -0.000 0.000 0.298 155 G HA3 0.465 4.424 3.960 -0.000 0.000 0.298 155 G C -2.379 171.940 174.900 -0.969 0.000 1.411 155 G CA -0.620 43.909 45.100 -0.952 0.000 0.991 155 G HN 0.942 nan 8.290 nan 0.000 0.509 159 G N 0.399 108.976 108.800 -0.372 0.000 2.422 159 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.218 159 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.218 159 G C 1.393 176.017 174.900 -0.459 0.000 1.146 159 G CA 1.159 45.717 45.100 -0.905 0.000 0.769 159 G HN 0.433 nan 8.290 nan 0.000 0.547 160 G N 0.758 109.375 108.800 -0.306 0.000 2.402 160 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 160 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 160 G C 1.723 176.542 174.900 -0.135 0.000 1.162 160 G CA 0.942 45.918 45.100 -0.206 0.000 0.777 160 G HN 0.411 nan 8.290 nan 0.000 0.539 161 L N -0.008 121.149 121.223 -0.111 0.000 1.990 161 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 161 L C 2.472 179.314 176.870 -0.047 0.000 1.072 161 L CA 2.208 57.005 54.840 -0.070 0.000 0.755 161 L CB -0.759 41.257 42.059 -0.073 0.000 0.889 161 L HN 0.229 nan 8.230 nan 0.000 0.432 162 F N 0.253 120.096 119.950 -0.179 0.000 2.095 162 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 162 F C 2.272 178.048 175.800 -0.039 0.000 1.104 162 F CA 1.826 59.787 58.000 -0.064 0.000 1.232 162 F CB -0.649 38.293 39.000 -0.097 0.000 0.987 162 F HN 0.183 nan 8.300 nan 0.000 0.475 163 A N 0.145 122.946 122.820 -0.032 0.000 1.933 163 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 163 A C 2.092 179.552 177.584 -0.206 0.000 1.175 163 A CA 1.642 53.643 52.037 -0.061 0.000 0.628 163 A CB -1.213 17.786 19.000 -0.002 0.000 0.814 163 A HN 0.483 nan 8.150 nan 0.000 0.444 164 L N -0.733 120.316 121.223 -0.290 0.000 2.046 164 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 164 L C 2.380 178.796 176.870 -0.755 0.000 1.077 164 L CA 2.742 57.234 54.840 -0.580 0.000 0.747 164 L CB -0.811 40.956 42.059 -0.487 0.000 0.896 164 L HN 0.661 nan 8.230 nan 0.000 0.432 165 H N -0.888 117.880 119.070 -0.503 0.000 2.352 165 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 165 H C 2.061 177.158 175.328 -0.385 0.000 1.097 165 H CA 2.384 58.215 56.048 -0.361 0.000 1.311 165 H CB -0.014 29.585 29.762 -0.272 0.000 1.377 165 H HN 0.262 nan 8.280 nan 0.000 0.504 166 I N 0.123 120.315 120.570 -0.629 0.000 2.202 166 I HA -0.187 3.982 4.170 -0.000 0.000 0.242 166 I C 2.538 178.439 176.117 -0.361 0.000 1.091 166 I CA 0.857 61.830 61.300 -0.544 0.000 1.368 166 I CB -1.325 36.501 38.000 -0.291 0.000 1.058 166 I HN 0.366 nan 8.210 nan 0.000 0.410 167 L N 0.657 121.568 121.223 -0.520 0.000 2.043 167 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 167 L C 2.246 178.975 176.870 -0.235 0.000 1.075 167 L CA 2.041 56.471 54.840 -0.683 0.000 0.752 167 L CB -0.687 40.767 42.059 -1.009 0.000 0.891 167 L HN 0.018 nan 8.230 nan 0.000 0.432 168 F N -0.741 119.019 119.950 -0.316 0.000 2.456 168 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 168 F C 2.408 178.060 175.800 -0.245 0.000 1.104 168 F CA 1.154 59.011 58.000 -0.240 0.000 1.435 168 F CB -1.397 37.495 39.000 -0.181 0.000 1.078 168 F HN 0.403 nan 8.300 nan 0.000 0.546 169 T N -5.336 109.115 114.554 -0.172 0.000 2.964 169 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 169 T C 0.775 175.334 174.700 -0.234 0.000 0.982 169 T CA 0.037 61.994 62.100 -0.239 0.000 0.959 169 T CB 0.037 68.653 68.868 -0.419 0.000 1.141 169 T HN -0.003 nan 8.240 nan 0.000 0.494 170 N N 0.799 119.338 118.700 -0.268 0.000 2.622 170 N HA 0.296 5.036 4.740 -0.000 0.000 0.304 170 N C 0.799 176.326 175.510 0.029 0.000 1.844 170 N CA -0.015 52.932 53.050 -0.173 0.000 0.886 170 N CB 1.444 39.647 38.487 -0.473 0.000 1.366 170 N HN 0.217 nan 8.380 nan 0.000 0.491 171 L N 0.757 122.003 121.223 0.039 0.000 2.081 171 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 171 L C 1.172 178.209 176.870 0.279 0.000 1.080 171 L CA 1.862 56.788 54.840 0.143 0.000 0.754 171 L CB -0.044 42.051 42.059 0.060 0.000 0.893 171 L HN 0.172 nan 8.230 nan 0.000 0.433 172 N N -0.307 118.503 118.700 0.182 0.000 2.512 172 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 172 N C 1.713 177.314 175.510 0.152 0.000 1.073 172 N CA 0.746 53.904 53.050 0.179 0.000 0.911 172 N CB -0.122 38.431 38.487 0.111 0.000 0.964 172 N HN 0.482 nan 8.380 nan 0.000 0.447 173 A N -0.080 122.831 122.820 0.151 0.000 2.019 173 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 173 A C 0.031 177.305 177.584 -0.517 0.000 1.164 173 A CA 1.099 53.072 52.037 -0.108 0.000 0.644 173 A CB -0.092 18.974 19.000 0.110 0.000 0.805 173 A HN 0.196 nan 8.150 nan 0.000 0.449 174 F N -3.065 116.946 119.950 0.102 0.000 2.591 174 F HA 0.451 4.978 4.527 -0.000 0.000 0.309 174 F C 0.504 176.320 175.800 0.027 0.000 1.098 174 F CA -0.778 57.177 58.000 -0.075 0.000 0.937 174 F CB 2.084 40.801 39.000 -0.471 0.000 1.250 174 F HN -0.191 nan 8.300 nan 0.000 0.447 175 Q N 0.606 120.536 119.800 0.217 0.000 2.408 175 Q HA 0.223 4.563 4.340 -0.000 0.000 0.205 175 Q C -0.796 175.366 176.000 0.270 0.000 0.919 175 Q CA 0.364 56.317 55.803 0.249 0.000 0.932 175 Q CB 0.173 28.994 28.738 0.137 0.000 1.058 175 Q HN 0.565 nan 8.270 nan 0.000 0.517 176 N N -0.879 117.928 118.700 0.179 0.000 2.242 176 N HA 0.450 5.190 4.740 -0.000 0.000 0.292 176 N C -1.684 173.826 175.510 -0.000 0.000 1.125 176 N CA -0.634 52.556 53.050 0.232 0.000 0.783 176 N CB 1.477 40.105 38.487 0.235 0.000 1.558 176 N HN -0.078 nan 8.380 nan 0.000 0.472 177 Y N 0.869 121.347 120.300 0.297 0.000 2.338 177 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 177 Y C -1.188 174.927 175.900 0.358 0.000 0.968 177 Y CA -0.781 57.459 58.100 0.233 0.000 1.123 177 Y CB 1.454 39.999 38.460 0.142 0.000 1.165 177 Y HN 0.482 nan 8.280 nan 0.000 0.452 178 F N 5.995 126.131 119.950 0.311 0.000 2.325 178 F HA 0.610 5.137 4.527 -0.000 0.000 0.369 178 F C -1.072 174.867 175.800 0.232 0.000 1.095 178 F CA -0.855 57.392 58.000 0.411 0.000 1.082 178 F CB 0.341 39.672 39.000 0.552 0.000 1.289 178 F HN 0.370 nan 8.300 nan 0.000 0.462 179 I N 5.293 126.160 120.570 0.496 0.000 2.359 179 I HA 0.183 4.353 4.170 -0.000 0.000 0.284 179 I C -0.232 175.994 176.117 0.180 0.000 1.018 179 I CA -0.447 60.965 61.300 0.187 0.000 1.173 179 I CB 1.546 39.611 38.000 0.108 0.000 1.326 179 I HN 0.391 nan 8.210 nan 0.000 0.462 180 S N 3.779 119.538 115.700 0.098 0.000 2.449 180 S HA 0.286 4.756 4.470 -0.000 0.000 0.310 180 S C 0.468 175.135 174.600 0.112 0.000 1.096 180 S CA -0.378 57.950 58.200 0.213 0.000 1.095 180 S CB 0.870 64.282 63.200 0.353 0.000 1.007 180 S HN 0.664 nan 8.310 nan 0.000 0.474 181 S N 4.127 119.900 115.700 0.121 0.000 3.317 181 S HA -0.096 4.373 4.470 -0.000 0.000 0.358 181 S C -2.357 172.246 174.600 0.005 0.000 0.945 181 S CA 0.469 58.711 58.200 0.071 0.000 1.279 181 S CB -1.575 61.662 63.200 0.062 0.000 0.905 181 S HN 0.740 nan 8.310 nan 0.000 0.507 182 P HA 0.155 nan 4.420 nan 0.000 0.268 182 P C -0.251 177.086 177.300 0.062 0.000 1.204 182 P CA -0.165 62.934 63.100 -0.002 0.000 0.768 182 P CB 0.612 32.311 31.700 -0.002 0.000 0.842 183 S N 3.142 118.873 115.700 0.053 0.000 4.175 183 S HA 0.064 4.534 4.470 -0.000 0.000 0.193 183 S C 1.589 176.315 174.600 0.211 0.000 1.373 183 S CA -0.510 57.773 58.200 0.138 0.000 0.908 183 S CB -1.294 61.970 63.200 0.107 0.000 1.547 183 S HN 0.552 nan 8.310 nan 0.000 0.440 184 I N -2.088 118.605 120.570 0.205 0.000 2.676 184 I HA 0.029 4.198 4.170 -0.000 0.000 0.259 184 I C 1.226 177.434 176.117 0.151 0.000 1.194 184 I CA 0.868 62.259 61.300 0.152 0.000 1.473 184 I CB -0.120 37.927 38.000 0.078 0.000 1.096 184 I HN 0.430 nan 8.210 nan 0.000 0.443 185 W N 0.944 122.310 121.300 0.109 0.000 2.961 185 W HA 0.062 4.722 4.660 -0.000 0.000 0.240 185 W C 0.779 177.352 176.519 0.089 0.000 1.305 185 W CA -0.103 57.292 57.345 0.084 0.000 1.465 185 W CB -0.386 29.125 29.460 0.086 0.000 1.135 185 W HN 0.221 nan 8.180 nan 0.000 0.688 186 W N 2.456 123.839 121.300 0.139 0.000 2.264 186 W HA 0.008 4.668 4.660 -0.000 0.000 0.331 186 W C 1.037 177.565 176.519 0.016 0.000 1.364 186 W CA 0.095 57.475 57.345 0.059 0.000 1.253 186 W CB 0.105 29.585 29.460 0.033 0.000 1.215 186 W HN -0.023 nan 8.180 nan 0.000 0.561 187 N N 4.777 122.922 118.700 -0.925 0.000 2.714 187 N HA -0.312 4.428 4.740 -0.000 0.000 0.253 187 N C -0.293 175.012 175.510 -0.341 0.000 1.024 187 N CA 1.501 54.035 53.050 -0.859 0.000 0.726 187 N CB -1.571 36.123 38.487 -1.323 0.000 0.908 187 N HN 0.644 nan 8.380 nan 0.000 0.542 188 N N 0.170 118.742 118.700 -0.214 0.000 2.727 188 N HA -0.234 4.505 4.740 -0.000 0.000 0.249 188 N C -0.581 174.825 175.510 -0.173 0.000 1.048 188 N CA 1.596 54.559 53.050 -0.144 0.000 0.714 188 N CB -1.025 37.383 38.487 -0.131 0.000 0.959 188 N HN 0.835 nan 8.380 nan 0.000 0.544 189 K N -2.856 117.445 120.400 -0.165 0.000 3.071 189 K HA -0.257 4.063 4.320 -0.000 0.000 0.265 189 K C 1.159 177.717 176.600 -0.070 0.000 1.060 189 K CA 0.910 57.095 56.287 -0.169 0.000 0.767 189 K CB -1.890 30.392 32.500 -0.365 0.000 1.241 189 K HN 0.652 nan 8.250 nan 0.000 0.486 190 S N -0.832 114.863 115.700 -0.009 0.000 2.399 190 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 190 S C 1.741 176.389 174.600 0.081 0.000 1.022 190 S CA 1.135 59.349 58.200 0.024 0.000 0.983 190 S CB -0.018 63.204 63.200 0.037 0.000 0.803 190 S HN 0.286 nan 8.310 nan 0.000 0.480 191 V N 2.093 122.094 119.914 0.145 0.000 2.392 191 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 191 V C 2.195 178.420 176.094 0.217 0.000 1.059 191 V CA 1.688 64.106 62.300 0.195 0.000 1.051 191 V CB -0.627 31.306 31.823 0.185 0.000 0.658 191 V HN 0.609 nan 8.190 nan 0.000 0.455 192 L N -0.331 120.958 121.223 0.110 0.000 2.362 192 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 192 L C 2.381 179.203 176.870 -0.080 0.000 1.134 192 L CA 1.339 56.202 54.840 0.038 0.000 0.807 192 L CB -0.635 41.392 42.059 -0.054 0.000 0.927 192 L HN 0.454 nan 8.230 nan 0.000 0.447 193 E N 0.309 120.480 120.200 -0.050 0.000 2.409 193 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 193 E C 1.527 178.061 176.600 -0.110 0.000 1.024 193 E CA 0.683 57.035 56.400 -0.079 0.000 0.861 193 E CB 0.120 29.794 29.700 -0.043 0.000 0.788 193 E HN 0.477 nan 8.360 nan 0.000 0.521 194 K N 0.307 120.639 120.400 -0.113 0.000 2.358 194 K HA 0.017 4.337 4.320 -0.000 0.000 0.197 194 K C 1.576 177.816 176.600 -0.600 0.000 1.025 194 K CA -0.040 56.137 56.287 -0.183 0.000 1.104 194 K CB 0.374 32.897 32.500 0.039 0.000 0.855 194 K HN 0.065 nan 8.250 nan 0.000 0.531 195 E N 2.346 121.982 120.200 -0.941 0.000 2.130 195 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 195 E C 1.327 177.495 176.600 -0.720 0.000 0.998 195 E CA 1.262 56.803 56.400 -1.431 0.000 0.806 195 E CB 0.149 29.333 29.700 -0.859 0.000 0.738 195 E HN 0.235 nan 8.360 nan 0.000 0.459 196 E N -0.089 119.855 120.200 -0.427 0.000 2.200 196 E HA -0.280 4.070 4.350 -0.000 0.000 0.211 196 E C 1.728 178.188 176.600 -0.234 0.000 1.048 196 E CA 1.596 57.837 56.400 -0.266 0.000 0.851 196 E CB -0.134 29.451 29.700 -0.192 0.000 0.747 196 E HN 0.342 nan 8.360 nan 0.000 0.462 197 N N 0.312 118.853 118.700 -0.264 0.000 2.396 197 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 197 N C 1.667 177.087 175.510 -0.150 0.000 1.028 197 N CA 0.359 53.307 53.050 -0.171 0.000 0.893 197 N CB -0.241 38.166 38.487 -0.134 0.000 0.967 197 N HN 0.119 nan 8.380 nan 0.000 0.440 198 L N 1.968 123.070 121.223 -0.202 0.000 1.989 198 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 198 L C 1.972 178.770 176.870 -0.121 0.000 1.071 198 L CA 1.389 56.157 54.840 -0.119 0.000 0.749 198 L CB -0.730 41.268 42.059 -0.101 0.000 0.890 198 L HN 0.179 nan 8.230 nan 0.000 0.431 199 I N -1.759 118.735 120.570 -0.128 0.000 2.361 199 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 199 I C 2.425 178.484 176.117 -0.097 0.000 1.133 199 I CA 1.813 63.044 61.300 -0.114 0.000 1.413 199 I CB -1.468 36.493 38.000 -0.065 0.000 1.073 199 I HN 0.347 nan 8.210 nan 0.000 0.424 200 I N 1.670 122.191 120.570 -0.081 0.000 2.202 200 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 200 I C 2.736 178.820 176.117 -0.055 0.000 1.091 200 I CA 1.436 62.703 61.300 -0.055 0.000 1.368 200 I CB -0.389 37.580 38.000 -0.053 0.000 1.058 200 I HN 0.225 nan 8.210 nan 0.000 0.410 201 E N 0.853 121.013 120.200 -0.067 0.000 2.085 201 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 201 E C 2.324 178.881 176.600 -0.072 0.000 0.994 201 E CA 1.246 57.614 56.400 -0.053 0.000 0.801 201 E CB -0.208 29.467 29.700 -0.042 0.000 0.743 201 E HN 0.467 nan 8.360 nan 0.000 0.453 202 L N 1.300 122.429 121.223 -0.157 0.000 2.083 202 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 202 L C 1.987 178.729 176.870 -0.214 0.000 1.083 202 L CA 0.736 55.387 54.840 -0.315 0.000 0.752 202 L CB -0.502 41.118 42.059 -0.731 0.000 0.899 202 L HN 0.117 nan 8.230 nan 0.000 0.433 203 N N 0.409 119.063 118.700 -0.077 0.000 2.348 203 N HA -0.176 4.564 4.740 -0.000 0.000 0.185 203 N C 0.940 176.487 175.510 0.062 0.000 1.019 203 N CA 1.204 54.315 53.050 0.101 0.000 0.880 203 N CB -0.349 38.185 38.487 0.078 0.000 0.965 203 N HN 0.427 nan 8.380 nan 0.000 0.437 204 N N -0.755 117.956 118.700 0.018 0.000 2.200 204 N HA 0.249 4.989 4.740 -0.000 0.000 0.224 204 N C -0.611 174.903 175.510 0.007 0.000 1.179 204 N CA -0.188 52.870 53.050 0.013 0.000 0.877 204 N CB 0.818 39.306 38.487 0.003 0.000 1.072 204 N HN 0.068 nan 8.380 nan 0.000 0.519 205 A N 0.679 123.509 122.820 0.017 0.000 2.498 205 A HA 0.082 4.401 4.320 -0.000 0.000 0.239 205 A C 1.451 179.031 177.584 -0.007 0.000 1.068 205 A CA 0.101 52.156 52.037 0.030 0.000 0.766 205 A CB 0.500 19.538 19.000 0.062 0.000 1.003 205 A HN 0.246 nan 8.150 nan 0.000 0.497 206 K N 1.359 121.721 120.400 -0.063 0.000 2.062 206 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 206 K C -0.540 175.819 176.600 -0.403 0.000 1.051 206 K CA 1.259 57.374 56.287 -0.286 0.000 0.941 206 K CB -0.103 32.156 32.500 -0.402 0.000 0.719 206 K HN 0.571 nan 8.250 nan 0.000 0.440 207 F N 0.855 120.859 119.950 0.090 0.000 2.588 207 F HA 0.312 4.839 4.527 -0.000 0.000 0.314 207 F C -0.423 175.454 175.800 0.127 0.000 1.069 207 F CA -1.424 56.637 58.000 0.102 0.000 0.931 207 F CB 1.437 40.500 39.000 0.106 0.000 1.260 207 F HN -0.094 nan 8.300 nan 0.000 0.465 208 E N 1.126 121.531 120.200 0.342 0.000 2.480 208 E HA 0.090 4.440 4.350 -0.000 0.000 0.258 208 E C -0.991 175.775 176.600 0.275 0.000 0.984 208 E CA 0.297 56.853 56.400 0.260 0.000 0.930 208 E CB 0.526 30.350 29.700 0.206 0.000 0.936 208 E HN 0.590 nan 8.360 nan 0.000 0.466 209 T N 3.889 118.605 114.554 0.271 0.000 2.758 209 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 209 T C -0.075 174.829 174.700 0.339 0.000 0.981 209 T CA -0.514 61.778 62.100 0.320 0.000 0.965 209 T CB 1.471 70.536 68.868 0.328 0.000 0.927 209 T HN 0.532 nan 8.240 nan 0.000 0.448 210 G N 1.796 110.819 108.800 0.371 0.000 2.338 210 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 210 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 210 G C -0.802 174.500 174.900 0.670 0.000 1.140 210 G CA -0.387 45.023 45.100 0.518 0.000 0.860 210 G HN 0.646 nan 8.290 nan 0.000 0.470 211 V N 3.191 123.479 119.914 0.623 0.000 2.443 211 V HA 0.418 4.538 4.120 -0.000 0.000 0.293 211 V C -1.135 174.973 176.094 0.023 0.000 1.021 211 V CA -0.756 61.803 62.300 0.432 0.000 0.848 211 V CB 1.342 33.439 31.823 0.457 0.000 0.998 211 V HN 0.671 nan 8.190 nan 0.000 0.424 212 F N 6.904 126.705 119.950 -0.249 0.000 2.402 212 F HA 0.767 5.294 4.527 -0.000 0.000 0.355 212 F C -0.865 174.799 175.800 -0.227 0.000 1.123 212 F CA -1.021 56.587 58.000 -0.653 0.000 1.021 212 F CB 1.471 39.991 39.000 -0.800 0.000 1.160 212 F HN 0.426 nan 8.300 nan 0.000 0.451 213 L N 5.974 126.798 121.223 -0.665 0.000 2.322 213 L HA 0.747 5.087 4.340 -0.000 0.000 0.281 213 L C -0.683 175.874 176.870 -0.522 0.000 1.014 213 L CA 0.156 54.843 54.840 -0.255 0.000 0.815 213 L CB 1.882 44.095 42.059 0.258 0.000 1.247 213 L HN 0.678 nan 8.230 nan 0.000 0.421 214 T N 3.573 117.954 114.554 -0.289 0.000 2.900 214 T HA 0.775 5.124 4.350 -0.000 0.000 0.303 214 T C -1.889 172.770 174.700 -0.068 0.000 1.142 214 T CA -0.361 61.534 62.100 -0.342 0.000 1.007 214 T CB 1.429 70.152 68.868 -0.241 0.000 1.156 214 T HN 0.657 nan 8.240 nan 0.000 0.490 215 V N 1.893 121.722 119.914 -0.142 0.000 3.077 215 V HA 0.800 4.920 4.120 -0.000 0.000 0.299 215 V C -0.017 176.025 176.094 -0.088 0.000 1.276 215 V CA -0.101 62.200 62.300 0.001 0.000 0.993 215 V CB 2.070 33.970 31.823 0.128 0.000 1.076 215 V HN 1.163 nan 8.190 nan 0.000 0.434 216 G N 2.073 110.876 108.800 0.003 0.000 2.353 216 G HA2 0.421 4.381 3.960 -0.000 0.000 0.284 216 G HA3 0.421 4.381 3.960 -0.000 0.000 0.284 216 G C 1.096 175.991 174.900 -0.008 0.000 1.172 216 G CA 0.333 45.422 45.100 -0.018 0.000 0.854 216 G HN 1.492 nan 8.290 nan 0.000 0.485 217 S N 2.354 118.026 115.700 -0.046 0.000 2.419 217 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 217 S C 1.788 176.395 174.600 0.011 0.000 1.019 217 S CA 0.687 58.876 58.200 -0.018 0.000 0.982 217 S CB -0.211 62.967 63.200 -0.036 0.000 0.789 217 S HN 0.442 nan 8.310 nan 0.000 0.490 218 L N 0.944 122.178 121.223 0.018 0.000 2.592 218 L HA 0.292 4.632 4.340 -0.000 0.000 0.227 218 L C 0.803 177.696 176.870 0.038 0.000 1.127 218 L CA -0.046 54.810 54.840 0.026 0.000 0.884 218 L CB -0.382 41.693 42.059 0.027 0.000 1.065 218 L HN 0.346 nan 8.230 nan 0.000 0.457 219 E N 1.780 122.014 120.200 0.055 0.000 2.425 219 E HA 0.028 4.377 4.350 -0.000 0.000 0.258 219 E C 0.213 176.826 176.600 0.022 0.000 1.151 219 E CA -0.389 56.050 56.400 0.065 0.000 0.958 219 E CB 0.501 30.268 29.700 0.112 0.000 0.968 219 E HN 0.262 nan 8.360 nan 0.000 0.451 220 R N 1.317 121.808 120.500 -0.014 0.000 2.638 220 R HA -0.071 4.268 4.340 -0.000 0.000 0.268 220 R C 0.825 177.098 176.300 -0.046 0.000 1.006 220 R CA 0.063 56.124 56.100 -0.064 0.000 1.088 220 R CB 0.399 30.620 30.300 -0.132 0.000 0.950 220 R HN 0.694 nan 8.270 nan 0.000 0.419 221 E N 2.157 122.327 120.200 -0.049 0.000 2.086 221 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 221 E C 0.142 176.778 176.600 0.059 0.000 1.012 221 E CA 1.352 57.758 56.400 0.011 0.000 0.812 221 E CB -0.007 29.706 29.700 0.022 0.000 0.743 221 E HN 0.645 nan 8.360 nan 0.000 0.453 225 V N 1.654 121.637 119.914 0.115 0.000 2.295 225 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 225 V C 2.659 178.822 176.094 0.116 0.000 1.049 225 V CA 2.999 65.360 62.300 0.102 0.000 1.024 225 V CB -1.147 30.734 31.823 0.096 0.000 0.648 225 V HN 0.639 nan 8.190 nan 0.000 0.447 226 G N -0.361 108.573 108.800 0.223 0.000 2.469 226 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 226 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 226 G C 1.736 176.687 174.900 0.084 0.000 1.150 226 G CA 1.213 46.438 45.100 0.207 0.000 0.763 226 G HN 0.628 nan 8.290 nan 0.000 0.561 227 A N 0.771 123.652 122.820 0.103 0.000 1.929 227 A HA -0.016 4.303 4.320 -0.000 0.000 0.216 227 A C 2.257 179.725 177.584 -0.194 0.000 1.176 227 A CA 1.544 53.614 52.037 0.055 0.000 0.628 227 A CB -0.394 18.732 19.000 0.210 0.000 0.816 227 A HN 0.375 nan 8.150 nan 0.000 0.444 228 N N -0.202 118.401 118.700 -0.162 0.000 2.188 228 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 228 N C 1.658 177.005 175.510 -0.271 0.000 1.018 228 N CA 1.499 54.351 53.050 -0.329 0.000 0.858 228 N CB -0.193 38.242 38.487 -0.087 0.000 0.989 228 N HN 0.644 nan 8.380 nan 0.000 0.426 229 E N 0.697 120.810 120.200 -0.144 0.000 2.072 229 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 229 E C 1.983 178.488 176.600 -0.158 0.000 0.985 229 E CA 0.535 56.861 56.400 -0.122 0.000 0.801 229 E CB -0.077 29.580 29.700 -0.071 0.000 0.750 229 E HN 0.118 nan 8.360 nan 0.000 0.452 230 L N 1.253 122.383 121.223 -0.155 0.000 2.046 230 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 230 L C 2.426 179.138 176.870 -0.263 0.000 1.077 230 L CA 2.242 56.987 54.840 -0.158 0.000 0.747 230 L CB -0.746 41.263 42.059 -0.083 0.000 0.896 230 L HN 0.082 nan 8.230 nan 0.000 0.432 231 S N -1.158 114.333 115.700 -0.349 0.000 2.382 231 S HA -0.224 4.246 4.470 -0.000 0.000 0.228 231 S C 1.808 176.233 174.600 -0.293 0.000 1.027 231 S CA 1.422 59.400 58.200 -0.369 0.000 0.991 231 S CB -0.658 62.040 63.200 -0.836 0.000 0.823 231 S HN 0.674 nan 8.310 nan 0.000 0.469 232 E N 0.788 120.844 120.200 -0.240 0.000 2.152 232 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 232 E C 2.534 179.036 176.600 -0.162 0.000 0.983 232 E CA 0.703 57.014 56.400 -0.149 0.000 0.818 232 E CB -0.093 29.540 29.700 -0.112 0.000 0.758 232 E HN 0.570 nan 8.360 nan 0.000 0.467 233 R N 0.411 120.792 120.500 -0.197 0.000 2.075 233 R HA -0.050 4.289 4.340 -0.000 0.000 0.232 233 R C 2.407 178.559 176.300 -0.246 0.000 1.126 233 R CA 0.848 56.836 56.100 -0.186 0.000 0.963 233 R CB -0.201 29.998 30.300 -0.169 0.000 0.858 233 R HN 0.175 nan 8.270 nan 0.000 0.435 234 L N 0.488 121.455 121.223 -0.426 0.000 2.109 234 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 234 L C 2.284 178.866 176.870 -0.480 0.000 1.086 234 L CA 0.850 55.313 54.840 -0.627 0.000 0.760 234 L CB -0.263 41.011 42.059 -1.309 0.000 0.910 234 L HN 0.181 nan 8.230 nan 0.000 0.437 235 L N -0.767 120.248 121.223 -0.348 0.000 2.141 235 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 235 L C 2.639 179.508 176.870 -0.001 0.000 1.094 235 L CA 1.010 55.847 54.840 -0.005 0.000 0.763 235 L CB -0.389 41.738 42.059 0.113 0.000 0.908 235 L HN 0.340 nan 8.230 nan 0.000 0.437 236 Q N -0.361 119.406 119.800 -0.055 0.000 2.291 236 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 236 Q C 0.535 176.526 176.000 -0.016 0.000 0.976 236 Q CA 0.513 56.296 55.803 -0.032 0.000 0.875 236 Q CB 0.061 28.765 28.738 -0.056 0.000 0.927 236 Q HN 0.269 nan 8.270 nan 0.000 0.450 237 V N 2.600 122.497 119.914 -0.028 0.000 2.655 237 V HA -0.028 4.092 4.120 -0.000 0.000 0.300 237 V C 0.291 176.421 176.094 0.061 0.000 1.044 237 V CA 0.089 62.395 62.300 0.010 0.000 1.095 237 V CB 0.933 32.754 31.823 -0.003 0.000 0.952 237 V HN 0.207 nan 8.190 nan 0.000 0.485 238 N N 3.107 121.856 118.700 0.082 0.000 2.762 238 N HA 0.229 4.969 4.740 -0.000 0.000 0.252 238 N C -1.088 174.490 175.510 0.114 0.000 1.269 238 N CA -0.320 52.782 53.050 0.086 0.000 0.799 238 N CB 0.226 38.742 38.487 0.048 0.000 1.173 238 N HN 0.805 nan 8.380 nan 0.000 0.516 239 H N 1.322 120.421 119.070 0.048 0.000 2.771 239 H HA 0.266 4.822 4.556 -0.000 0.000 0.361 239 H C -0.110 175.257 175.328 0.065 0.000 1.108 239 H CA -0.311 55.766 56.048 0.048 0.000 1.201 239 H CB 1.681 31.469 29.762 0.043 0.000 1.681 239 H HN 0.314 nan 8.280 nan 0.000 0.534 240 D N 2.560 122.949 120.400 -0.020 0.000 2.265 240 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 240 D C 1.006 177.455 176.300 0.248 0.000 0.977 240 D CA 0.953 55.009 54.000 0.094 0.000 0.871 240 D CB 0.546 41.343 40.800 -0.006 0.000 0.925 240 D HN 0.362 nan 8.370 nan 0.000 0.485 241 K N -0.119 120.577 120.400 0.495 0.000 2.374 241 K HA 0.134 4.454 4.320 -0.000 0.000 0.196 241 K C 0.271 177.010 176.600 0.231 0.000 1.023 241 K CA -0.266 56.211 56.287 0.316 0.000 1.103 241 K CB 0.697 33.351 32.500 0.256 0.000 0.848 241 K HN 0.118 nan 8.250 nan 0.000 0.528 242 L N 0.749 122.119 121.223 0.246 0.000 2.376 242 L HA 0.346 4.686 4.340 -0.000 0.000 0.275 242 L C -1.082 175.944 176.870 0.259 0.000 0.987 242 L CA -0.429 54.545 54.840 0.224 0.000 0.828 242 L CB 1.589 43.748 42.059 0.167 0.000 1.249 242 L HN -0.179 nan 8.230 nan 0.000 0.409 243 K N 5.115 125.699 120.400 0.307 0.000 2.425 243 K HA 0.411 4.731 4.320 -0.000 0.000 0.259 243 K C -1.822 175.093 176.600 0.526 0.000 0.978 243 K CA -0.500 55.999 56.287 0.353 0.000 0.883 243 K CB 0.817 33.470 32.500 0.256 0.000 1.110 243 K HN 0.526 nan 8.250 nan 0.000 0.436 244 F N 3.711 123.827 119.950 0.277 0.000 2.469 244 F HA 0.496 5.023 4.527 -0.000 0.000 0.332 244 F C -0.968 174.901 175.800 0.114 0.000 1.103 244 F CA -0.524 57.584 58.000 0.180 0.000 0.979 244 F CB 1.394 40.461 39.000 0.110 0.000 1.137 244 F HN 0.437 nan 8.300 nan 0.000 0.463 245 K N 6.036 125.737 120.400 -1.164 0.000 2.468 245 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 245 K C -2.246 173.657 176.600 -1.162 0.000 0.932 245 K CA -0.646 55.100 56.287 -0.903 0.000 0.794 245 K CB 1.614 33.770 32.500 -0.574 0.000 1.241 245 K HN 0.587 nan 8.250 nan 0.000 0.428 246 F N 4.243 123.723 119.950 -0.783 0.000 2.469 246 F HA 0.503 5.030 4.527 -0.000 0.000 0.332 246 F C -1.766 173.909 175.800 -0.209 0.000 1.103 246 F CA -0.709 57.005 58.000 -0.477 0.000 0.979 246 F CB 1.208 40.155 39.000 -0.089 0.000 1.137 246 F HN 0.518 nan 8.300 nan 0.000 0.463 247 Y N 5.485 125.007 120.300 -1.296 0.000 2.315 247 Y HA 0.305 4.855 4.550 -0.000 0.000 0.324 247 Y C -1.116 174.149 175.900 -1.058 0.000 1.062 247 Y CA -1.069 56.475 58.100 -0.927 0.000 1.159 247 Y CB 0.976 39.176 38.460 -0.433 0.000 1.145 247 Y HN 0.714 nan 8.280 nan 0.000 0.442 248 E N 5.012 124.430 120.200 -1.302 0.000 2.089 248 E HA 0.597 4.947 4.350 -0.000 0.000 0.284 248 E C -0.829 175.124 176.600 -1.079 0.000 1.023 248 E CA -0.574 55.269 56.400 -0.927 0.000 0.819 248 E CB 0.705 30.177 29.700 -0.381 0.000 1.076 248 E HN 0.799 nan 8.360 nan 0.000 0.396 249 A N 5.356 127.589 122.820 -0.979 0.000 2.410 249 A HA 0.063 4.383 4.320 -0.000 0.000 0.292 249 A C 0.247 177.665 177.584 -0.277 0.000 1.232 249 A CA -0.243 51.373 52.037 -0.702 0.000 0.893 249 A CB 0.167 18.985 19.000 -0.304 0.000 1.131 249 A HN 0.785 nan 8.150 nan 0.000 0.530 250 E N 2.142 122.238 120.200 -0.174 0.000 2.324 250 E HA 0.344 4.694 4.350 -0.000 0.000 0.271 250 E C 1.236 177.821 176.600 -0.025 0.000 1.028 250 E CA 0.930 57.287 56.400 -0.072 0.000 0.890 250 E CB 0.231 29.915 29.700 -0.028 0.000 1.004 250 E HN 1.275 nan 8.360 nan 0.000 0.431 251 G N 3.772 112.563 108.800 -0.015 0.000 2.176 251 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.253 251 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.253 251 G C -0.024 174.883 174.900 0.013 0.000 0.979 251 G CA 0.188 45.290 45.100 0.005 0.000 0.641 251 G HN 0.546 nan 8.290 nan 0.000 0.530 252 E N 0.685 120.887 120.200 0.004 0.000 2.222 252 E HA 0.526 4.876 4.350 -0.000 0.000 0.272 252 E C 0.495 177.119 176.600 0.040 0.000 0.982 252 E CA -0.284 56.130 56.400 0.023 0.000 0.842 252 E CB 1.366 31.076 29.700 0.017 0.000 1.144 252 E HN 0.663 nan 8.360 nan 0.000 0.397 253 N N -1.023 117.719 118.700 0.070 0.000 2.741 253 N HA 0.091 4.831 4.740 -0.000 0.000 0.310 253 N C 0.771 176.379 175.510 0.163 0.000 1.295 253 N CA -0.446 52.668 53.050 0.107 0.000 0.893 253 N CB 0.321 38.869 38.487 0.102 0.000 1.247 253 N HN 0.467 nan 8.380 nan 0.000 0.596 254 H N -1.156 117.983 119.070 0.115 0.000 2.422 254 H HA 0.042 4.598 4.556 -0.000 0.000 0.298 254 H C 1.543 177.038 175.328 0.279 0.000 1.098 254 H CA 2.337 58.497 56.048 0.187 0.000 1.315 254 H CB -0.192 29.650 29.762 0.133 0.000 1.382 254 H HN 0.676 nan 8.280 nan 0.000 0.523 255 A N -0.746 122.209 122.820 0.224 0.000 2.132 255 A HA 0.053 4.373 4.320 -0.000 0.000 0.213 255 A C 2.207 179.864 177.584 0.122 0.000 1.154 255 A CA 0.860 53.011 52.037 0.191 0.000 0.753 255 A CB -0.166 18.966 19.000 0.219 0.000 0.826 255 A HN 0.544 nan 8.150 nan 0.000 0.469 256 S N -1.589 114.168 115.700 0.094 0.000 2.512 256 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 256 S C 1.512 176.144 174.600 0.053 0.000 1.006 256 S CA 0.673 58.916 58.200 0.072 0.000 0.915 256 S CB -0.193 63.049 63.200 0.070 0.000 0.824 256 S HN 0.379 nan 8.310 nan 0.000 0.497 257 V N 1.956 121.898 119.914 0.046 0.000 2.490 257 V HA -0.111 4.009 4.120 -0.000 0.000 0.250 257 V C 2.155 178.290 176.094 0.067 0.000 1.061 257 V CA 1.975 64.312 62.300 0.061 0.000 1.064 257 V CB -0.506 31.363 31.823 0.077 0.000 0.670 257 V HN 0.477 nan 8.190 nan 0.000 0.461 258 V N 1.710 121.605 119.914 -0.032 0.000 2.237 258 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 258 V C 0.342 176.410 176.094 -0.043 0.000 1.046 258 V CA 2.610 64.870 62.300 -0.067 0.000 1.007 258 V CB -2.010 29.633 31.823 -0.300 0.000 0.638 258 V HN 0.549 nan 8.190 nan 0.000 0.445 259 P HA -0.135 nan 4.420 nan 0.000 0.218 259 P C 1.653 178.941 177.300 -0.019 0.000 1.148 259 P CA 1.706 64.774 63.100 -0.054 0.000 0.822 259 P CB -0.256 31.437 31.700 -0.012 0.000 0.784 260 T N -0.233 114.344 114.554 0.039 0.000 2.746 260 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 260 T C 1.891 176.664 174.700 0.122 0.000 1.039 260 T CA 1.733 63.879 62.100 0.077 0.000 1.142 260 T CB -0.597 68.335 68.868 0.108 0.000 0.866 260 T HN 0.160 nan 8.240 nan 0.000 0.444 261 S N 0.950 116.772 115.700 0.203 0.000 2.575 261 S HA 0.196 4.666 4.470 -0.000 0.000 0.215 261 S C 1.673 176.393 174.600 0.201 0.000 0.966 261 S CA -0.235 58.141 58.200 0.294 0.000 0.911 261 S CB -0.125 63.394 63.200 0.532 0.000 0.780 261 S HN 0.212 nan 8.310 nan 0.000 0.514 262 L N 2.221 123.501 121.223 0.095 0.000 2.012 262 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 262 L C 2.051 178.857 176.870 -0.106 0.000 1.073 262 L CA 1.867 56.700 54.840 -0.011 0.000 0.748 262 L CB -0.928 40.944 42.059 -0.312 0.000 0.891 262 L HN 0.150 nan 8.230 nan 0.000 0.431 263 S N -0.784 114.822 115.700 -0.156 0.000 2.387 263 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 263 S C 1.932 176.374 174.600 -0.263 0.000 1.026 263 S CA 1.193 59.277 58.200 -0.193 0.000 0.972 263 S CB -0.269 62.832 63.200 -0.165 0.000 0.814 263 S HN 0.434 nan 8.310 nan 0.000 0.477 264 K N 1.160 121.368 120.400 -0.320 0.000 2.032 264 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 264 K C 2.234 178.332 176.600 -0.836 0.000 1.048 264 K CA 1.422 57.419 56.287 -0.482 0.000 0.927 264 K CB -0.607 31.601 32.500 -0.487 0.000 0.712 264 K HN 0.379 nan 8.250 nan 0.000 0.441 265 G N 1.339 109.495 108.800 -1.073 0.000 2.446 265 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 265 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 265 G C 1.503 176.068 174.900 -0.559 0.000 1.168 265 G CA 0.882 45.082 45.100 -1.501 0.000 0.771 265 G HN 0.225 nan 8.290 nan 0.000 0.551 266 L N -0.223 120.860 121.223 -0.233 0.000 2.042 266 L HA -0.084 4.255 4.340 -0.000 0.000 0.210 266 L C 3.202 179.971 176.870 -0.169 0.000 1.076 266 L CA 1.129 55.906 54.840 -0.105 0.000 0.749 266 L CB -0.369 41.629 42.059 -0.101 0.000 0.893 266 L HN 0.174 nan 8.230 nan 0.000 0.432 267 R N -0.816 119.547 120.500 -0.229 0.000 2.096 267 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 267 R C 2.279 178.436 176.300 -0.238 0.000 1.127 267 R CA 1.692 57.664 56.100 -0.212 0.000 0.968 267 R CB -0.475 29.703 30.300 -0.202 0.000 0.861 267 R HN 0.227 nan 8.270 nan 0.000 0.440 268 F N 1.980 121.671 119.950 -0.432 0.000 2.146 268 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 268 F C 2.029 177.641 175.800 -0.314 0.000 1.096 268 F CA 1.263 59.025 58.000 -0.397 0.000 1.275 268 F CB -0.057 38.599 39.000 -0.574 0.000 1.008 268 F HN -0.076 nan 8.300 nan 0.000 0.480 269 I N -1.884 118.552 120.570 -0.224 0.000 3.428 269 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 269 I C 0.613 176.462 176.117 -0.447 0.000 1.287 269 I CA 0.080 61.238 61.300 -0.237 0.000 1.396 269 I CB -0.651 37.381 38.000 0.054 0.000 1.062 269 I HN -0.072 nan 8.210 nan 0.000 0.471 270 S N 0.134 115.583 115.700 -0.418 0.000 2.669 270 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 270 S C -0.589 173.658 174.600 -0.588 0.000 1.225 270 S CA -0.236 57.762 58.200 -0.336 0.000 0.991 270 S CB 0.671 63.785 63.200 -0.143 0.000 0.987 270 S HN 0.327 nan 8.310 nan 0.000 0.552 271 Y N 0.657 120.911 120.300 -0.077 0.000 2.557 271 Y HA 0.411 4.961 4.550 -0.000 0.000 0.352 271 Y C 0.263 176.129 175.900 -0.057 0.000 0.918 271 Y CA -0.560 57.497 58.100 -0.071 0.000 1.232 271 Y CB 0.386 38.811 38.460 -0.058 0.000 1.235 271 Y HN 0.404 nan 8.280 nan 0.000 0.596 272 V N 0.000 119.915 119.914 0.002 0.000 2.409 272 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 272 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 272 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 272 V HN 0.000 nan 8.190 nan 0.000 0.556