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 1q9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 0.000 176.318 176.300 0.030 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.812 40.800 0.019 0.000 0.688 2 I N 0.640 121.229 120.570 0.032 0.000 2.416 2 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 2 I C -0.145 175.986 176.117 0.022 0.000 1.051 2 I CA -0.857 60.461 61.300 0.031 0.000 1.375 2 I CB 0.926 38.950 38.000 0.039 0.000 1.407 2 I HN 0.154 nan 8.210 nan 0.000 0.516 3 V N 7.537 127.467 119.914 0.026 0.000 2.532 3 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 3 V C 0.231 176.343 176.094 0.031 0.000 1.041 3 V CA -0.596 61.722 62.300 0.030 0.000 0.926 3 V CB 1.677 33.520 31.823 0.033 0.000 0.992 3 V HN 0.567 nan 8.190 nan 0.000 0.457 4 M N 3.436 123.056 119.600 0.033 0.000 2.125 4 M HA 0.452 4.932 4.480 -0.000 0.000 0.321 4 M C -0.455 175.877 176.300 0.053 0.000 0.983 4 M CA -0.266 55.052 55.300 0.030 0.000 0.934 4 M CB 1.340 33.938 32.600 -0.003 0.000 1.542 4 M HN 0.538 nan 8.290 nan 0.000 0.424 5 S N 3.331 119.068 115.700 0.061 0.000 2.437 5 S HA 0.584 5.054 4.470 -0.000 0.000 0.305 5 S C -0.297 174.356 174.600 0.089 0.000 1.109 5 S CA -0.771 57.472 58.200 0.072 0.000 1.099 5 S CB 1.632 64.871 63.200 0.066 0.000 1.004 5 S HN 0.539 nan 8.310 nan 0.000 0.475 6 Q N 1.415 121.273 119.800 0.098 0.000 2.309 6 Q HA 0.684 5.024 4.340 -0.000 0.000 0.264 6 Q C -0.944 175.126 176.000 0.117 0.000 1.008 6 Q CA -0.605 55.276 55.803 0.129 0.000 0.853 6 Q CB 2.095 30.918 28.738 0.141 0.000 1.314 6 Q HN 0.558 nan 8.270 nan 0.000 0.448 7 S N 2.068 117.849 115.700 0.135 0.000 2.540 7 S HA 0.615 5.085 4.470 -0.000 0.000 0.275 7 S C -2.549 172.113 174.600 0.103 0.000 1.123 7 S CA -0.984 57.277 58.200 0.101 0.000 0.907 7 S CB 1.984 65.234 63.200 0.083 0.000 1.081 7 S HN 0.449 nan 8.310 nan 0.000 0.476 8 P HA 0.408 nan 4.420 nan 0.000 0.297 8 P C 0.188 177.526 177.300 0.062 0.000 1.307 8 P CA -0.544 62.592 63.100 0.059 0.000 0.773 8 P CB 0.695 32.421 31.700 0.043 0.000 1.265 9 S N -0.800 114.930 115.700 0.050 0.000 2.382 9 S HA -0.031 4.439 4.470 -0.000 0.000 0.228 9 S C 1.075 175.702 174.600 0.045 0.000 1.027 9 S CA 1.220 59.447 58.200 0.045 0.000 0.991 9 S CB -0.550 62.671 63.200 0.036 0.000 0.823 9 S HN 0.758 nan 8.310 nan 0.000 0.469 10 S N -0.426 115.301 115.700 0.045 0.000 2.550 10 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 10 S C -1.128 173.500 174.600 0.047 0.000 1.145 10 S CA -1.091 57.139 58.200 0.050 0.000 0.852 10 S CB 1.536 64.763 63.200 0.045 0.000 1.119 10 S HN 0.168 nan 8.310 nan 0.000 0.465 11 L N 0.688 121.943 121.223 0.054 0.000 2.301 11 L HA 0.986 5.326 4.340 -0.000 0.000 0.264 11 L C -0.479 176.421 176.870 0.050 0.000 1.016 11 L CA -1.036 53.828 54.840 0.040 0.000 0.821 11 L CB 2.188 44.262 42.059 0.024 0.000 1.346 11 L HN 1.067 nan 8.230 nan 0.000 0.429 12 A N 1.356 124.200 122.820 0.040 0.000 2.480 12 A HA 0.726 5.046 4.320 -0.000 0.000 0.289 12 A C -1.268 176.339 177.584 0.038 0.000 1.044 12 A CA -0.491 51.579 52.037 0.055 0.000 0.761 12 A CB 1.424 20.468 19.000 0.072 0.000 1.289 12 A HN 0.610 nan 8.150 nan 0.000 0.401 13 V N -0.674 119.259 119.914 0.031 0.000 3.188 13 V HA 0.889 5.009 4.120 -0.000 0.000 0.305 13 V C -0.016 176.081 176.094 0.005 0.000 1.232 13 V CA -0.772 61.534 62.300 0.010 0.000 1.043 13 V CB 1.407 33.220 31.823 -0.016 0.000 1.068 13 V HN 0.898 nan 8.190 nan 0.000 0.439 14 S N 1.150 116.844 115.700 -0.010 0.000 2.617 14 S HA 0.736 5.206 4.470 -0.000 0.000 0.269 14 S C 0.540 175.119 174.600 -0.036 0.000 1.292 14 S CA 0.079 58.263 58.200 -0.027 0.000 1.010 14 S CB 1.320 64.501 63.200 -0.030 0.000 0.944 14 S HN 1.674 nan 8.310 nan 0.000 0.536 15 A N 0.737 123.530 122.820 -0.045 0.000 2.540 15 A HA 0.487 4.807 4.320 -0.000 0.000 0.239 15 A C 1.506 179.061 177.584 -0.048 0.000 1.061 15 A CA 0.396 52.405 52.037 -0.046 0.000 0.758 15 A CB -1.082 17.889 19.000 -0.047 0.000 0.991 15 A HN 1.719 nan 8.150 nan 0.000 0.502 16 G N 1.443 110.209 108.800 -0.057 0.000 2.284 16 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.230 16 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.230 16 G C 0.225 175.086 174.900 -0.065 0.000 1.021 16 G CA 0.413 45.478 45.100 -0.059 0.000 0.619 16 G HN 0.849 nan 8.290 nan 0.000 0.510 17 E N 0.664 120.827 120.200 -0.061 0.000 2.376 17 E HA 0.481 4.831 4.350 -0.000 0.000 0.254 17 E C 0.260 176.809 176.600 -0.085 0.000 1.213 17 E CA -0.252 56.111 56.400 -0.062 0.000 0.945 17 E CB 0.740 30.412 29.700 -0.047 0.000 1.057 17 E HN 0.367 nan 8.360 nan 0.000 0.479 18 K N 0.729 121.078 120.400 -0.085 0.000 2.164 18 K HA 0.442 4.762 4.320 -0.000 0.000 0.258 18 K C -1.048 175.489 176.600 -0.105 0.000 0.951 18 K CA -0.614 55.608 56.287 -0.110 0.000 0.844 18 K CB 1.315 33.754 32.500 -0.101 0.000 1.099 18 K HN 0.345 nan 8.250 nan 0.000 0.435 19 V N -0.788 119.042 119.914 -0.139 0.000 3.007 19 V HA 0.719 4.839 4.120 -0.000 0.000 0.311 19 V C -0.751 175.246 176.094 -0.162 0.000 1.120 19 V CA -0.565 61.658 62.300 -0.129 0.000 0.980 19 V CB 1.400 33.146 31.823 -0.128 0.000 1.033 19 V HN 0.999 nan 8.190 nan 0.000 0.429 20 T N 1.280 115.757 114.554 -0.128 0.000 2.896 20 T HA 0.861 5.210 4.350 -0.000 0.000 0.297 20 T C -0.674 173.966 174.700 -0.100 0.000 1.108 20 T CA -0.678 61.339 62.100 -0.138 0.000 1.004 20 T CB 2.017 70.832 68.868 -0.088 0.000 1.159 20 T HN 1.783 nan 8.240 nan 0.000 0.499 21 M N 0.541 120.083 119.600 -0.097 0.000 2.421 21 M HA 0.677 5.157 4.480 -0.000 0.000 0.287 21 M C -0.914 175.479 176.300 0.154 0.000 1.183 21 M CA -0.854 54.455 55.300 0.016 0.000 0.916 21 M CB 2.178 34.782 32.600 0.007 0.000 1.701 21 M HN 0.637 nan 8.290 nan 0.000 0.470 22 S N 1.292 117.123 115.700 0.219 0.000 2.578 22 S HA 0.776 5.245 4.470 -0.000 0.000 0.283 22 S C -1.053 173.766 174.600 0.365 0.000 1.195 22 S CA -0.417 57.954 58.200 0.285 0.000 1.050 22 S CB 1.482 64.781 63.200 0.165 0.000 1.012 22 S HN 0.939 nan 8.310 nan 0.000 0.511 23 c N 4.976 123.794 118.600 0.364 0.000 2.516 23 c HA 0.713 5.283 4.570 -0.000 0.000 0.338 23 c C -1.468 172.774 174.090 0.254 0.000 1.132 23 c CA -0.588 55.875 56.329 0.224 0.000 1.310 23 c CB 0.009 42.499 42.510 -0.033 0.000 1.898 23 c HN 1.008 nan 8.230 nan 0.000 0.452 24 K N 4.100 124.603 120.400 0.172 0.000 2.427 24 K HA 0.646 4.966 4.320 -0.000 0.000 0.252 24 K C -0.478 176.201 176.600 0.133 0.000 0.931 24 K CA -0.233 56.155 56.287 0.169 0.000 0.793 24 K CB 2.300 34.859 32.500 0.099 0.000 1.211 24 K HN 0.789 nan 8.250 nan 0.000 0.426 25 S N -0.303 115.493 115.700 0.160 0.000 2.608 25 S HA 0.155 4.625 4.470 -0.000 0.000 0.291 25 S C 0.962 175.600 174.600 0.063 0.000 1.146 25 S CA -0.769 57.491 58.200 0.100 0.000 1.043 25 S CB 1.561 64.829 63.200 0.114 0.000 1.037 25 S HN 0.623 nan 8.310 nan 0.000 0.520 26 S N -0.002 115.723 115.700 0.041 0.000 2.555 26 S HA 0.037 4.507 4.470 -0.000 0.000 0.230 26 S C 0.491 175.101 174.600 0.017 0.000 0.978 26 S CA 0.160 58.377 58.200 0.028 0.000 0.934 26 S CB -0.867 62.349 63.200 0.027 0.000 0.766 26 S HN 0.942 nan 8.310 nan 0.000 0.533 27 Q N -0.456 119.351 119.800 0.010 0.000 2.534 27 Q HA 0.589 4.929 4.340 -0.000 0.000 0.290 27 Q C -1.036 174.928 176.000 -0.060 0.000 0.991 27 Q CA -0.906 54.882 55.803 -0.024 0.000 0.783 27 Q CB 1.002 29.725 28.738 -0.026 0.000 1.470 27 Q HN -0.036 nan 8.270 nan 0.000 0.406 28 S N 0.857 116.487 115.700 -0.116 0.000 2.537 28 S HA 0.280 4.750 4.470 -0.000 0.000 0.286 28 S C 0.069 174.439 174.600 -0.383 0.000 1.299 28 S CA -0.239 57.868 58.200 -0.155 0.000 1.067 28 S CB -0.180 62.936 63.200 -0.141 0.000 0.864 28 S HN 0.475 nan 8.310 nan 0.000 0.494 29 L N 2.934 124.055 121.223 -0.170 0.000 2.884 29 L HA 0.551 4.891 4.340 -0.000 0.000 0.199 29 L C 0.322 177.168 176.870 -0.041 0.000 1.828 29 L CA -1.509 53.201 54.840 -0.216 0.000 2.124 29 L CB -0.309 41.780 42.059 0.050 0.000 2.736 29 L HN 0.453 nan 8.230 nan 0.000 0.592 30 K N 1.180 121.422 120.400 -0.263 0.000 2.462 30 K HA -0.235 4.085 4.320 -0.000 0.000 0.249 30 K C -0.791 175.546 176.600 -0.438 0.000 1.067 30 K CA 0.793 56.794 56.287 -0.476 0.000 1.118 30 K CB -0.580 31.331 32.500 -0.981 0.000 0.712 30 K HN 0.438 nan 8.250 nan 0.000 0.426 31 N N 2.050 120.586 118.700 -0.274 0.000 2.422 31 N HA 0.164 4.904 4.740 -0.000 0.000 0.266 31 N C -0.907 174.471 175.510 -0.220 0.000 1.007 31 N CA -0.382 52.610 53.050 -0.097 0.000 0.941 31 N CB 0.472 39.074 38.487 0.191 0.000 1.115 31 N HN 0.358 nan 8.380 nan 0.000 0.492 32 Y N 2.732 123.128 120.300 0.160 0.000 2.724 32 Y HA 0.180 4.730 4.550 -0.000 0.000 0.354 32 Y C -0.132 175.767 175.900 -0.002 0.000 1.270 32 Y CA -0.225 57.978 58.100 0.171 0.000 1.902 32 Y CB 0.106 38.684 38.460 0.198 0.000 1.981 32 Y HN 0.310 nan 8.280 nan 0.000 0.428 33 L N 1.926 123.117 121.223 -0.055 0.000 2.381 33 L HA 0.858 5.198 4.340 -0.000 0.000 0.274 33 L C -0.915 175.868 176.870 -0.145 0.000 0.988 33 L CA -0.489 54.160 54.840 -0.320 0.000 0.824 33 L CB 1.450 42.931 42.059 -0.963 0.000 1.263 33 L HN 0.334 nan 8.230 nan 0.000 0.410 34 A N 4.314 127.046 122.820 -0.147 0.000 2.413 34 A HA 0.784 5.104 4.320 -0.000 0.000 0.307 34 A C -2.108 175.434 177.584 -0.070 0.000 1.087 34 A CA -0.520 51.505 52.037 -0.018 0.000 0.750 34 A CB 1.148 20.193 19.000 0.074 0.000 1.296 34 A HN 0.749 nan 8.150 nan 0.000 0.423 35 W N 0.089 121.400 121.300 0.018 0.000 2.632 35 W HA 0.672 5.332 4.660 -0.000 0.000 0.328 35 W C -1.119 175.405 176.519 0.009 0.000 1.044 35 W CA 0.096 57.522 57.345 0.135 0.000 1.225 35 W CB 1.587 31.119 29.460 0.120 0.000 1.396 35 W HN 0.622 nan 8.180 nan 0.000 0.499 36 Y N 1.031 121.625 120.300 0.489 0.000 2.562 36 Y HA 0.425 4.975 4.550 -0.000 0.000 0.343 36 Y C -0.133 175.941 175.900 0.290 0.000 1.025 36 Y CA -1.384 56.916 58.100 0.334 0.000 1.082 36 Y CB 2.188 40.829 38.460 0.302 0.000 1.264 36 Y HN 0.293 nan 8.280 nan 0.000 0.478 37 Q N 2.079 122.018 119.800 0.232 0.000 2.340 37 Q HA 0.396 4.736 4.340 -0.000 0.000 0.268 37 Q C -1.645 174.327 176.000 -0.046 0.000 1.031 37 Q CA -0.896 54.827 55.803 -0.133 0.000 0.804 37 Q CB 1.959 30.599 28.738 -0.163 0.000 1.286 37 Q HN 0.794 nan 8.270 nan 0.000 0.448 38 Q N 3.929 123.657 119.800 -0.120 0.000 2.490 38 Q HA 0.323 4.663 4.340 -0.000 0.000 0.255 38 Q C -1.376 174.589 176.000 -0.057 0.000 0.997 38 Q CA -0.458 55.339 55.803 -0.011 0.000 0.709 38 Q CB 1.135 29.947 28.738 0.122 0.000 1.255 38 Q HN 0.487 nan 8.270 nan 0.000 0.486 39 K N 3.817 124.188 120.400 -0.050 0.000 2.295 39 K HA 0.282 4.602 4.320 -0.000 0.000 0.270 39 K C -2.236 174.357 176.600 -0.013 0.000 1.011 39 K CA -1.609 54.658 56.287 -0.033 0.000 0.953 39 K CB 0.423 32.912 32.500 -0.019 0.000 0.956 39 K HN 0.471 nan 8.250 nan 0.000 0.477 40 P HA -0.124 nan 4.420 nan 0.000 0.262 40 P C 0.528 177.828 177.300 -0.000 0.000 1.182 40 P CA 0.790 63.892 63.100 0.005 0.000 0.761 40 P CB 0.493 32.199 31.700 0.009 0.000 0.795 41 G N 1.733 110.534 108.800 0.001 0.000 2.184 41 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 41 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 41 G C 0.121 175.014 174.900 -0.011 0.000 0.975 41 G CA 0.010 45.107 45.100 -0.004 0.000 0.642 41 G HN 0.637 nan 8.290 nan 0.000 0.536 42 Q N -0.185 119.608 119.800 -0.011 0.000 2.240 42 Q HA 0.669 5.009 4.340 -0.000 0.000 0.260 42 Q C -0.248 175.738 176.000 -0.022 0.000 1.018 42 Q CA -0.526 55.268 55.803 -0.015 0.000 0.898 42 Q CB 1.632 30.363 28.738 -0.012 0.000 1.301 42 Q HN 0.227 nan 8.270 nan 0.000 0.469 43 S N 1.379 117.065 115.700 -0.022 0.000 2.616 43 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 43 S C -2.299 172.293 174.600 -0.013 0.000 1.234 43 S CA -1.054 57.125 58.200 -0.034 0.000 1.028 43 S CB 0.750 63.934 63.200 -0.027 0.000 0.988 43 S HN 0.338 nan 8.310 nan 0.000 0.522 44 P HA 0.132 nan 4.420 nan 0.000 0.267 44 P C -0.760 176.632 177.300 0.155 0.000 1.200 44 P CA -0.012 63.118 63.100 0.050 0.000 0.772 44 P CB 0.368 32.016 31.700 -0.087 0.000 0.855 45 K N 2.975 123.504 120.400 0.215 0.000 2.426 45 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 45 K C -1.041 175.608 176.600 0.081 0.000 0.936 45 K CA -0.978 55.390 56.287 0.135 0.000 0.801 45 K CB 0.942 33.457 32.500 0.026 0.000 1.139 45 K HN 0.255 nan 8.250 nan 0.000 0.424 46 L N 5.672 126.860 121.223 -0.059 0.000 2.455 46 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 46 L C -0.097 176.642 176.870 -0.218 0.000 1.174 46 L CA 0.527 55.121 54.840 -0.409 0.000 0.869 46 L CB 0.429 42.307 42.059 -0.301 0.000 1.130 46 L HN 0.888 nan 8.230 nan 0.000 0.474 47 L N 5.061 126.151 121.223 -0.222 0.000 2.515 47 L HA 0.381 4.721 4.340 -0.000 0.000 0.202 47 L C 0.126 176.930 176.870 -0.111 0.000 1.056 47 L CA 0.107 54.844 54.840 -0.172 0.000 0.847 47 L CB 0.281 42.220 42.059 -0.200 0.000 1.131 47 L HN 0.506 nan 8.230 nan 0.000 0.484 48 I N -1.042 119.494 120.570 -0.056 0.000 2.802 48 I HA 0.278 4.448 4.170 -0.000 0.000 0.298 48 I C -1.375 174.743 176.117 0.002 0.000 1.176 48 I CA -0.868 60.397 61.300 -0.059 0.000 1.025 48 I CB 2.525 40.550 38.000 0.042 0.000 1.243 48 I HN -0.061 nan 8.210 nan 0.000 0.424 49 Y N 1.188 121.434 120.300 -0.090 0.000 2.638 49 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 49 Y C -0.866 175.026 175.900 -0.013 0.000 1.084 49 Y CA -1.604 56.413 58.100 -0.137 0.000 1.068 49 Y CB 0.592 38.837 38.460 -0.358 0.000 1.294 49 Y HN 0.590 nan 8.280 nan 0.000 0.480 50 W N 0.917 122.315 121.300 0.163 0.000 5.271 50 W HA -0.283 4.377 4.660 -0.000 0.000 0.364 50 W C 1.210 177.718 176.519 -0.019 0.000 1.342 50 W CA 2.372 59.719 57.345 0.003 0.000 0.899 50 W CB -2.077 27.403 29.460 0.033 0.000 2.450 50 W HN 1.605 nan 8.180 nan 0.000 1.508 51 A N -3.120 119.818 122.820 0.198 0.000 3.292 51 A HA -0.420 3.900 4.320 -0.000 0.000 0.241 51 A C 1.845 179.555 177.584 0.211 0.000 0.569 51 A CA 2.964 55.138 52.037 0.228 0.000 1.149 51 A CB -1.835 17.347 19.000 0.304 0.000 1.321 51 A HN 0.722 nan 8.150 nan 0.000 0.679 52 S N -1.362 114.415 115.700 0.129 0.000 2.549 52 S HA 0.242 4.712 4.470 -0.000 0.000 0.225 52 S C 0.626 175.195 174.600 -0.051 0.000 1.039 52 S CA 0.682 58.918 58.200 0.060 0.000 0.942 52 S CB 0.567 63.811 63.200 0.074 0.000 0.881 52 S HN 0.774 nan 8.310 nan 0.000 0.503 53 T N 3.103 117.545 114.554 -0.186 0.000 2.794 53 T HA 0.322 4.672 4.350 -0.000 0.000 0.296 53 T C -0.068 174.291 174.700 -0.568 0.000 0.949 53 T CA -0.136 61.707 62.100 -0.428 0.000 1.101 53 T CB 0.943 69.386 68.868 -0.709 0.000 0.905 53 T HN 0.101 nan 8.240 nan 0.000 0.516 54 R N 2.234 122.541 120.500 -0.321 0.000 2.265 54 R HA 0.181 4.521 4.340 -0.000 0.000 0.314 54 R C 0.460 176.651 176.300 -0.181 0.000 1.053 54 R CA -0.446 55.530 56.100 -0.207 0.000 0.931 54 R CB 0.741 30.991 30.300 -0.082 0.000 1.024 54 R HN 0.683 nan 8.270 nan 0.000 0.457 55 E N 2.099 122.246 120.200 -0.089 0.000 2.392 55 E HA -0.017 4.333 4.350 -0.000 0.000 0.264 55 E C -0.463 176.143 176.600 0.010 0.000 1.024 55 E CA -0.217 56.219 56.400 0.061 0.000 0.903 55 E CB 0.725 30.470 29.700 0.075 0.000 0.963 55 E HN 0.650 nan 8.360 nan 0.000 0.432 56 S N 2.810 118.527 115.700 0.028 0.000 2.561 56 S HA 0.172 4.642 4.470 -0.000 0.000 0.294 56 S C 1.104 175.705 174.600 0.002 0.000 1.294 56 S CA 0.111 58.319 58.200 0.012 0.000 1.055 56 S CB 0.797 64.006 63.200 0.015 0.000 0.819 56 S HN 0.985 nan 8.310 nan 0.000 0.503 57 G N 1.276 110.077 108.800 0.002 0.000 2.234 57 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 57 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 57 G C 0.042 174.942 174.900 0.001 0.000 0.997 57 G CA -0.120 44.981 45.100 0.001 0.000 0.623 57 G HN 1.336 nan 8.290 nan 0.000 0.514 58 V N 2.946 122.855 119.914 -0.009 0.000 2.461 58 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 58 V C -1.277 174.859 176.094 0.071 0.000 1.047 58 V CA -1.283 61.010 62.300 -0.012 0.000 0.955 58 V CB 1.146 32.924 31.823 -0.075 0.000 0.988 58 V HN 0.161 nan 8.190 nan 0.000 0.471 59 P HA 0.034 nan 4.420 nan 0.000 0.265 59 P C 0.332 177.742 177.300 0.184 0.000 1.187 59 P CA 0.026 63.239 63.100 0.190 0.000 0.766 59 P CB 0.483 32.342 31.700 0.265 0.000 0.820 60 D N 1.583 122.031 120.400 0.080 0.000 2.263 60 D HA -0.151 4.489 4.640 -0.000 0.000 0.208 60 D C 1.676 177.977 176.300 0.002 0.000 0.971 60 D CA 0.864 54.886 54.000 0.036 0.000 0.867 60 D CB -0.226 40.578 40.800 0.007 0.000 0.929 60 D HN 0.426 nan 8.370 nan 0.000 0.492 61 R N 0.151 120.628 120.500 -0.038 0.000 2.293 61 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 61 R C -0.178 175.927 176.300 -0.324 0.000 1.091 61 R CA 0.360 56.339 56.100 -0.202 0.000 1.004 61 R CB -0.182 29.939 30.300 -0.298 0.000 0.865 61 R HN 0.021 nan 8.270 nan 0.000 0.469 62 F N 1.297 121.196 119.950 -0.085 0.000 2.385 62 F HA 0.227 4.754 4.527 -0.000 0.000 0.360 62 F C 0.225 175.951 175.800 -0.124 0.000 1.122 62 F CA -0.382 57.545 58.000 -0.121 0.000 1.090 62 F CB 1.855 40.800 39.000 -0.091 0.000 1.150 62 F HN -0.108 nan 8.300 nan 0.000 0.472 63 T N 0.335 114.876 114.554 -0.021 0.000 2.893 63 T HA 0.829 5.179 4.350 -0.000 0.000 0.293 63 T C -0.355 174.290 174.700 -0.091 0.000 1.027 63 T CA -0.903 61.172 62.100 -0.042 0.000 0.988 63 T CB 1.771 70.608 68.868 -0.051 0.000 1.043 63 T HN 0.736 nan 8.240 nan 0.000 0.461 64 G N 1.161 109.937 108.800 -0.040 0.000 2.452 64 G HA2 0.656 4.616 3.960 -0.000 0.000 0.324 64 G HA3 0.656 4.616 3.960 -0.000 0.000 0.324 64 G C -0.540 174.419 174.900 0.098 0.000 1.214 64 G CA -0.642 44.460 45.100 0.004 0.000 0.947 64 G HN 1.249 nan 8.290 nan 0.000 0.478 65 S N -0.127 115.665 115.700 0.154 0.000 2.732 65 S HA 0.969 5.439 4.470 -0.000 0.000 0.293 65 S C 0.062 174.801 174.600 0.232 0.000 1.159 65 S CA -0.225 58.065 58.200 0.150 0.000 0.847 65 S CB 1.707 64.945 63.200 0.064 0.000 1.169 65 S HN 2.544 nan 8.310 nan 0.000 0.501 66 G N -0.485 108.381 108.800 0.110 0.000 2.587 66 G HA2 0.381 4.341 3.960 -0.000 0.000 0.686 66 G HA3 0.381 4.341 3.960 -0.000 0.000 0.686 66 G C -0.617 174.232 174.900 -0.084 0.000 1.236 66 G CA -0.232 44.839 45.100 -0.047 0.000 0.820 66 G HN 1.715 nan 8.290 nan 0.000 0.645 67 S N -0.355 115.134 115.700 -0.351 0.000 2.537 67 S HA 0.872 5.342 4.470 -0.000 0.000 0.271 67 S C 0.919 175.319 174.600 -0.332 0.000 1.148 67 S CA 1.408 59.495 58.200 -0.188 0.000 0.868 67 S CB 1.060 64.229 63.200 -0.052 0.000 1.115 67 S HN 2.995 nan 8.310 nan 0.000 0.461 68 G N 2.916 111.631 108.800 -0.140 0.000 3.594 68 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.285 68 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.285 68 G C 0.972 175.804 174.900 -0.114 0.000 1.551 68 G CA 1.250 46.281 45.100 -0.115 0.000 1.061 68 G HN 1.902 nan 8.290 nan 0.000 0.624 69 T N -2.271 112.125 114.554 -0.262 0.000 2.964 69 T HA 0.418 4.768 4.350 -0.000 0.000 0.249 69 T C 0.141 174.679 174.700 -0.270 0.000 1.000 69 T CA 1.237 63.266 62.100 -0.119 0.000 0.992 69 T CB 0.631 69.469 68.868 -0.050 0.000 1.087 69 T HN 0.388 nan 8.240 nan 0.000 0.489 70 D N 1.364 121.439 120.400 -0.541 0.000 2.329 70 D HA 0.606 5.246 4.640 -0.000 0.000 0.232 70 D C -1.201 174.726 176.300 -0.621 0.000 1.088 70 D CA -0.328 53.447 54.000 -0.376 0.000 0.835 70 D CB 0.773 41.464 40.800 -0.183 0.000 1.078 70 D HN 0.292 nan 8.370 nan 0.000 0.495 71 F N 0.362 120.385 119.950 0.122 0.000 2.561 71 F HA 0.629 5.156 4.527 -0.000 0.000 0.321 71 F C 0.621 176.624 175.800 0.339 0.000 1.065 71 F CA -0.731 57.400 58.000 0.219 0.000 0.934 71 F CB 2.136 41.271 39.000 0.225 0.000 1.215 71 F HN -0.075 nan 8.300 nan 0.000 0.471 72 T N 2.587 117.453 114.554 0.520 0.000 2.912 72 T HA 0.535 4.885 4.350 -0.000 0.000 0.299 72 T C -1.779 172.916 174.700 -0.009 0.000 1.052 72 T CA -0.491 61.780 62.100 0.286 0.000 0.996 72 T CB 1.898 70.826 68.868 0.101 0.000 1.070 72 T HN 0.474 nan 8.240 nan 0.000 0.465 73 L N 2.991 123.920 121.223 -0.490 0.000 2.305 73 L HA 0.723 5.063 4.340 -0.000 0.000 0.284 73 L C -0.548 176.019 176.870 -0.504 0.000 1.013 73 L CA 0.181 54.457 54.840 -0.940 0.000 0.819 73 L CB 1.414 42.277 42.059 -1.993 0.000 1.227 73 L HN 0.639 nan 8.230 nan 0.000 0.417 74 T N 6.284 120.626 114.554 -0.353 0.000 2.829 74 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 74 T C -0.247 174.267 174.700 -0.309 0.000 0.999 74 T CA -0.127 61.810 62.100 -0.271 0.000 0.983 74 T CB 1.156 69.916 68.868 -0.179 0.000 0.968 74 T HN 0.440 nan 8.240 nan 0.000 0.446 75 I N 2.791 123.153 120.570 -0.347 0.000 2.437 75 I HA 0.188 4.358 4.170 -0.000 0.000 0.279 75 I C 1.472 177.388 176.117 -0.336 0.000 1.028 75 I CA -0.493 60.522 61.300 -0.476 0.000 1.142 75 I CB 1.535 39.190 38.000 -0.574 0.000 1.266 75 I HN 0.648 nan 8.210 nan 0.000 0.461 76 T N 2.233 116.609 114.554 -0.295 0.000 2.624 76 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 76 T C 0.970 175.565 174.700 -0.176 0.000 1.041 76 T CA 1.760 63.740 62.100 -0.199 0.000 1.159 76 T CB -0.010 68.759 68.868 -0.165 0.000 0.863 76 T HN 0.528 nan 8.240 nan 0.000 0.434 77 S N 1.173 116.753 115.700 -0.201 0.000 2.524 77 S HA 0.414 4.884 4.470 -0.000 0.000 0.227 77 S C -0.553 173.943 174.600 -0.172 0.000 1.304 77 S CA -0.723 57.386 58.200 -0.152 0.000 1.185 77 S CB 0.420 63.552 63.200 -0.114 0.000 1.104 77 S HN 0.110 nan 8.310 nan 0.000 0.475 78 V N 5.639 125.455 119.914 -0.164 0.000 2.584 78 V HA 0.102 4.222 4.120 -0.000 0.000 0.303 78 V C 0.443 176.485 176.094 -0.087 0.000 1.035 78 V CA 0.524 62.738 62.300 -0.143 0.000 1.172 78 V CB 0.569 32.330 31.823 -0.104 0.000 0.896 78 V HN 0.730 nan 8.190 nan 0.000 0.486 79 Q N 2.940 122.703 119.800 -0.062 0.000 2.215 79 Q HA 0.531 4.871 4.340 -0.000 0.000 0.256 79 Q C 1.148 177.149 176.000 0.002 0.000 0.972 79 Q CA -0.018 55.770 55.803 -0.025 0.000 0.889 79 Q CB 1.858 30.594 28.738 -0.004 0.000 1.281 79 Q HN 0.743 nan 8.270 nan 0.000 0.456 80 A N 1.615 124.432 122.820 -0.005 0.000 1.978 80 A HA -0.235 4.084 4.320 -0.000 0.000 0.220 80 A C 1.499 179.094 177.584 0.017 0.000 1.170 80 A CA 2.071 54.105 52.037 -0.005 0.000 0.636 80 A CB -0.406 18.579 19.000 -0.024 0.000 0.810 80 A HN 0.817 nan 8.150 nan 0.000 0.448 81 E N -0.192 120.027 120.200 0.033 0.000 2.478 81 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 81 E C 0.198 176.858 176.600 0.100 0.000 1.046 81 E CA 0.891 57.322 56.400 0.051 0.000 0.870 81 E CB -0.202 29.530 29.700 0.053 0.000 0.818 81 E HN 0.475 nan 8.360 nan 0.000 0.527 82 D N 0.979 121.459 120.400 0.132 0.000 2.349 82 D HA -0.001 4.639 4.640 -0.000 0.000 0.224 82 D C 0.442 176.882 176.300 0.234 0.000 1.029 82 D CA 0.021 54.167 54.000 0.243 0.000 0.879 82 D CB -0.022 40.929 40.800 0.252 0.000 0.906 82 D HN 0.237 nan 8.370 nan 0.000 0.528 83 L N 1.100 122.399 121.223 0.126 0.000 2.660 83 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 83 L C -0.145 176.768 176.870 0.072 0.000 1.194 83 L CA 0.402 55.300 54.840 0.097 0.000 0.945 83 L CB -0.175 41.904 42.059 0.034 0.000 1.212 83 L HN 0.033 nan 8.230 nan 0.000 0.490 84 A N 3.639 126.503 122.820 0.073 0.000 2.456 84 A HA 0.646 4.966 4.320 -0.000 0.000 0.294 84 A C -1.573 175.936 177.584 -0.126 0.000 1.057 84 A CA -0.446 51.537 52.037 -0.090 0.000 0.623 84 A CB 0.597 19.424 19.000 -0.289 0.000 1.338 84 A HN 0.421 nan 8.150 nan 0.000 0.464 85 V N 0.758 120.539 119.914 -0.222 0.000 2.435 85 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 85 V C -1.266 174.580 176.094 -0.413 0.000 1.030 85 V CA -0.236 61.934 62.300 -0.218 0.000 0.881 85 V CB 0.981 32.696 31.823 -0.180 0.000 0.983 85 V HN 0.676 nan 8.190 nan 0.000 0.445 86 Y N 3.926 124.173 120.300 -0.089 0.000 2.341 86 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 86 Y C -0.489 175.424 175.900 0.021 0.000 1.014 86 Y CA -0.514 57.656 58.100 0.117 0.000 1.111 86 Y CB 1.479 40.075 38.460 0.227 0.000 1.194 86 Y HN 0.532 nan 8.280 nan 0.000 0.462 87 Y N 1.874 122.453 120.300 0.465 0.000 2.409 87 Y HA 0.529 5.079 4.550 -0.000 0.000 0.343 87 Y C 0.148 176.248 175.900 0.334 0.000 0.973 87 Y CA -1.383 56.934 58.100 0.360 0.000 1.064 87 Y CB 1.303 39.917 38.460 0.257 0.000 1.207 87 Y HN 0.735 nan 8.280 nan 0.000 0.452 88 c N 1.713 120.392 118.600 0.131 0.000 2.349 88 c HA 0.881 5.451 4.570 -0.000 0.000 0.361 88 c C -0.574 173.467 174.090 -0.082 0.000 1.189 88 c CA -1.064 55.069 56.329 -0.327 0.000 2.155 88 c CB 1.180 43.074 42.510 -1.028 0.000 2.336 88 c HN 0.948 nan 8.230 nan 0.000 0.540 89 K N 1.489 121.766 120.400 -0.205 0.000 2.550 89 K HA 0.404 4.724 4.320 -0.000 0.000 0.252 89 K C -1.214 175.219 176.600 -0.278 0.000 0.943 89 K CA -0.059 56.019 56.287 -0.348 0.000 0.806 89 K CB 1.803 33.975 32.500 -0.547 0.000 1.289 89 K HN 0.975 nan 8.250 nan 0.000 0.435 90 Q N 1.196 120.840 119.800 -0.259 0.000 2.230 90 Q HA 0.405 4.745 4.340 -0.000 0.000 0.248 90 Q C -0.493 175.462 176.000 -0.075 0.000 0.915 90 Q CA -0.261 55.460 55.803 -0.138 0.000 0.900 90 Q CB 1.940 30.628 28.738 -0.083 0.000 1.229 90 Q HN 0.377 nan 8.270 nan 0.000 0.439 91 S N 0.721 116.460 115.700 0.065 0.000 2.780 91 S HA 0.093 4.563 4.470 -0.000 0.000 0.248 91 S C 0.120 174.743 174.600 0.039 0.000 1.036 91 S CA -0.431 57.799 58.200 0.049 0.000 1.061 91 S CB -0.248 63.026 63.200 0.124 0.000 1.037 91 S HN 0.666 nan 8.310 nan 0.000 0.584 92 Y N 3.121 123.435 120.300 0.023 0.000 2.070 92 Y HA 0.073 4.623 4.550 -0.000 0.000 0.279 92 Y C 0.934 176.795 175.900 -0.066 0.000 1.134 92 Y CA 1.508 59.613 58.100 0.008 0.000 1.113 92 Y CB 0.124 38.637 38.460 0.088 0.000 0.981 92 Y HN 0.202 nan 8.280 nan 0.000 0.487 93 N N 1.016 119.760 118.700 0.073 0.000 2.483 93 N HA 0.254 4.994 4.740 -0.000 0.000 0.267 93 N C -1.057 174.436 175.510 -0.029 0.000 0.998 93 N CA -0.323 52.707 53.050 -0.033 0.000 0.918 93 N CB 0.534 39.055 38.487 0.056 0.000 1.215 93 N HN 0.257 nan 8.380 nan 0.000 0.500 94 L N 1.331 122.512 121.223 -0.070 0.000 7.382 94 L HA -0.320 4.020 4.340 -0.000 0.000 0.055 94 L C -0.302 176.527 176.870 -0.069 0.000 1.434 94 L CA 1.406 56.210 54.840 -0.060 0.000 1.563 94 L CB -1.038 40.998 42.059 -0.038 0.000 2.813 94 L HN 0.763 nan 8.230 nan 0.000 1.135 95 R N -1.757 118.697 120.500 -0.078 0.000 2.698 95 R HA 0.731 5.071 4.340 -0.000 0.000 0.275 95 R C -1.023 175.179 176.300 -0.163 0.000 1.001 95 R CA 0.093 56.105 56.100 -0.146 0.000 0.896 95 R CB 2.130 32.319 30.300 -0.185 0.000 1.218 95 R HN 0.754 nan 8.270 nan 0.000 0.462 96 T N 1.386 115.778 114.554 -0.270 0.000 3.097 96 T HA 0.568 4.918 4.350 -0.000 0.000 0.332 96 T C -1.507 173.002 174.700 -0.318 0.000 1.269 96 T CA -0.613 61.368 62.100 -0.199 0.000 1.076 96 T CB 0.478 69.313 68.868 -0.055 0.000 1.209 96 T HN 0.247 nan 8.240 nan 0.000 0.474 97 F N 2.138 122.060 119.950 -0.046 0.000 2.399 97 F HA 0.695 5.222 4.527 -0.000 0.000 0.328 97 F C 1.447 177.263 175.800 0.026 0.000 1.084 97 F CA -0.027 57.954 58.000 -0.032 0.000 1.053 97 F CB 1.348 40.294 39.000 -0.089 0.000 1.209 97 F HN 0.815 nan 8.300 nan 0.000 0.502 98 G N 0.023 108.982 108.800 0.265 0.000 2.547 98 G HA2 0.400 4.360 3.960 -0.000 0.000 0.291 98 G HA3 0.400 4.360 3.960 -0.000 0.000 0.291 98 G C 0.914 175.979 174.900 0.275 0.000 1.211 98 G CA -0.376 44.839 45.100 0.192 0.000 0.950 98 G HN 0.904 nan 8.290 nan 0.000 0.504 99 G N -1.435 107.477 108.800 0.186 0.000 2.679 99 G HA2 0.460 4.420 3.960 -0.000 0.000 0.212 99 G HA3 0.460 4.420 3.960 -0.000 0.000 0.212 99 G C 1.014 175.995 174.900 0.136 0.000 1.137 99 G CA 0.983 46.189 45.100 0.177 0.000 0.787 99 G HN 1.957 nan 8.290 nan 0.000 0.534 100 G N -1.725 107.109 108.800 0.056 0.000 2.705 100 G HA2 0.091 4.051 3.960 -0.000 0.000 0.686 100 G HA3 0.091 4.051 3.960 -0.000 0.000 0.686 100 G C -0.537 174.306 174.900 -0.094 0.000 1.285 100 G CA -0.329 44.605 45.100 -0.276 0.000 0.800 100 G HN 0.614 nan 8.290 nan 0.000 0.611 101 T N 1.883 116.403 114.554 -0.057 0.000 2.840 101 T HA 0.511 4.861 4.350 -0.000 0.000 0.287 101 T C 0.248 174.994 174.700 0.077 0.000 0.991 101 T CA -0.560 61.579 62.100 0.065 0.000 0.964 101 T CB 1.506 70.472 68.868 0.164 0.000 0.954 101 T HN 0.717 nan 8.240 nan 0.000 0.438 102 K N 3.293 123.727 120.400 0.056 0.000 2.234 102 K HA 0.509 4.829 4.320 -0.000 0.000 0.282 102 K C -0.902 175.773 176.600 0.126 0.000 1.039 102 K CA -0.764 55.567 56.287 0.074 0.000 0.928 102 K CB 0.587 33.114 32.500 0.046 0.000 1.039 102 K HN 0.361 nan 8.250 nan 0.000 0.470 103 L N 4.337 125.668 121.223 0.179 0.000 2.294 103 L HA 0.338 4.678 4.340 -0.000 0.000 0.283 103 L C -1.052 175.898 176.870 0.133 0.000 1.015 103 L CA 0.096 55.038 54.840 0.171 0.000 0.831 103 L CB 1.253 43.470 42.059 0.263 0.000 1.217 103 L HN 0.668 nan 8.230 nan 0.000 0.420 104 E N 5.117 125.382 120.200 0.108 0.000 2.227 104 E HA 0.482 4.832 4.350 -0.000 0.000 0.268 104 E C -0.907 175.756 176.600 0.105 0.000 0.990 104 E CA -0.923 55.547 56.400 0.116 0.000 0.856 104 E CB 2.015 31.799 29.700 0.141 0.000 1.159 104 E HN 0.418 nan 8.360 nan 0.000 0.401 105 I N 2.180 122.814 120.570 0.108 0.000 2.354 105 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 105 I C 0.114 176.304 176.117 0.122 0.000 0.989 105 I CA -0.607 60.738 61.300 0.076 0.000 1.188 105 I CB 0.993 39.007 38.000 0.023 0.000 1.342 105 I HN 0.346 nan 8.210 nan 0.000 0.457 106 K N 6.590 127.038 120.400 0.080 0.000 2.144 106 K HA 0.630 4.950 4.320 -0.000 0.000 0.270 106 K C 0.075 176.589 176.600 -0.143 0.000 1.005 106 K CA -0.554 55.786 56.287 0.088 0.000 0.932 106 K CB 1.713 34.265 32.500 0.085 0.000 1.021 106 K HN 0.671 nan 8.250 nan 0.000 0.462 107 R N -0.318 119.913 120.500 -0.449 0.000 2.762 107 R HA 0.612 4.952 4.340 -0.000 0.000 0.271 107 R C -1.501 174.517 176.300 -0.470 0.000 1.038 107 R CA -1.006 54.792 56.100 -0.503 0.000 0.906 107 R CB 0.758 30.690 30.300 -0.614 0.000 1.259 107 R HN 0.558 nan 8.270 nan 0.000 0.457 108 A N 1.098 123.757 122.820 -0.267 0.000 2.351 108 A HA 0.294 4.614 4.320 -0.000 0.000 0.257 108 A C -0.696 176.870 177.584 -0.030 0.000 1.087 108 A CA -0.290 51.688 52.037 -0.099 0.000 0.798 108 A CB 0.043 19.015 19.000 -0.045 0.000 1.033 108 A HN 0.680 nan 8.150 nan 0.000 0.488 109 D N 0.231 120.707 120.400 0.128 0.000 2.449 109 D HA 0.430 5.070 4.640 -0.000 0.000 0.236 109 D C 0.114 176.554 176.300 0.235 0.000 1.149 109 D CA 1.689 55.854 54.000 0.276 0.000 0.878 109 D CB 0.683 41.623 40.800 0.233 0.000 1.198 109 D HN 0.785 nan 8.370 nan 0.000 0.446 110 A N 0.959 123.983 122.820 0.341 0.000 2.427 110 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 110 A C -0.665 177.067 177.584 0.247 0.000 1.036 110 A CA -0.679 51.505 52.037 0.245 0.000 0.701 110 A CB 1.437 20.558 19.000 0.200 0.000 1.250 110 A HN 0.563 nan 8.150 nan 0.000 0.412 111 A N 3.710 126.631 122.820 0.168 0.000 2.354 111 A HA 0.770 5.090 4.320 -0.000 0.000 0.269 111 A C -2.294 175.331 177.584 0.069 0.000 1.109 111 A CA -1.420 50.678 52.037 0.103 0.000 0.800 111 A CB -0.191 18.870 19.000 0.102 0.000 1.045 111 A HN 0.599 nan 8.150 nan 0.000 0.489 112 P HA 0.198 nan 4.420 nan 0.000 0.275 112 P C -0.475 176.865 177.300 0.067 0.000 1.228 112 P CA 0.057 63.203 63.100 0.077 0.000 0.786 112 P CB 0.764 32.392 31.700 -0.118 0.000 0.927 113 T N 2.142 116.761 114.554 0.109 0.000 2.744 113 T HA 0.321 4.671 4.350 -0.000 0.000 0.291 113 T C 0.121 174.878 174.700 0.095 0.000 0.957 113 T CA -0.257 61.894 62.100 0.084 0.000 1.002 113 T CB 0.332 69.253 68.868 0.088 0.000 0.919 113 T HN 0.096 nan 8.240 nan 0.000 0.468 114 V N 3.783 123.732 119.914 0.059 0.000 2.547 114 V HA 0.779 4.899 4.120 -0.000 0.000 0.299 114 V C -0.021 176.108 176.094 0.058 0.000 1.040 114 V CA -0.894 61.440 62.300 0.057 0.000 0.913 114 V CB 1.755 33.572 31.823 -0.010 0.000 0.992 114 V HN 1.030 nan 8.190 nan 0.000 0.449 115 S N 4.229 119.989 115.700 0.100 0.000 2.546 115 S HA 0.754 5.224 4.470 -0.000 0.000 0.272 115 S C -1.003 173.570 174.600 -0.044 0.000 1.140 115 S CA -0.596 57.607 58.200 0.005 0.000 0.920 115 S CB 1.854 65.097 63.200 0.072 0.000 1.083 115 S HN 0.724 nan 8.310 nan 0.000 0.476 116 I N 2.379 122.825 120.570 -0.206 0.000 2.493 116 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 116 I C -1.835 174.054 176.117 -0.381 0.000 0.998 116 I CA -1.298 59.960 61.300 -0.069 0.000 1.137 116 I CB 1.115 39.206 38.000 0.152 0.000 1.310 116 I HN 0.710 nan 8.210 nan 0.000 0.445 117 F N 6.641 126.560 119.950 -0.052 0.000 2.518 117 F HA 0.566 5.093 4.527 -0.000 0.000 0.323 117 F C -2.302 173.336 175.800 -0.270 0.000 1.129 117 F CA -2.374 55.517 58.000 -0.182 0.000 0.920 117 F CB 1.200 40.093 39.000 -0.177 0.000 1.160 117 F HN 0.241 nan 8.300 nan 0.000 0.440 118 P HA 0.223 nan 4.420 nan 0.000 0.274 118 P C -2.566 174.578 177.300 -0.259 0.000 1.256 118 P CA -1.137 61.657 63.100 -0.509 0.000 0.795 118 P CB 0.135 31.372 31.700 -0.772 0.000 1.038 119 P HA 0.037 nan 4.420 nan 0.000 0.268 119 P C -0.216 176.951 177.300 -0.222 0.000 1.205 119 P CA 0.122 63.013 63.100 -0.348 0.000 0.771 119 P CB 0.137 31.461 31.700 -0.626 0.000 0.858 120 S N 0.722 116.328 115.700 -0.157 0.000 2.592 120 S HA 0.094 4.564 4.470 -0.000 0.000 0.271 120 S C 1.499 176.047 174.600 -0.088 0.000 1.326 120 S CA 0.178 58.318 58.200 -0.100 0.000 1.024 120 S CB 0.460 63.614 63.200 -0.077 0.000 0.921 120 S HN 0.495 nan 8.310 nan 0.000 0.527 121 S N 1.140 116.808 115.700 -0.053 0.000 2.400 121 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 121 S C 1.347 175.927 174.600 -0.034 0.000 1.025 121 S CA 1.194 59.375 58.200 -0.032 0.000 0.993 121 S CB -0.822 62.370 63.200 -0.014 0.000 0.808 121 S HN 0.844 nan 8.310 nan 0.000 0.478 122 E N 1.159 121.336 120.200 -0.039 0.000 2.047 122 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 122 E C 2.373 178.946 176.600 -0.044 0.000 0.987 122 E CA 1.211 57.589 56.400 -0.035 0.000 0.799 122 E CB -0.299 29.381 29.700 -0.034 0.000 0.752 122 E HN 0.719 nan 8.360 nan 0.000 0.449 123 Q N 1.019 120.780 119.800 -0.064 0.000 2.084 123 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 123 Q C 2.335 178.294 176.000 -0.069 0.000 0.978 123 Q CA 0.960 56.718 55.803 -0.074 0.000 0.844 123 Q CB -0.041 28.634 28.738 -0.105 0.000 0.898 123 Q HN 0.291 nan 8.270 nan 0.000 0.426 124 L N 0.508 121.687 121.223 -0.073 0.000 2.043 124 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 124 L C 2.738 179.596 176.870 -0.019 0.000 1.075 124 L CA 1.852 56.664 54.840 -0.047 0.000 0.752 124 L CB -0.961 41.082 42.059 -0.026 0.000 0.891 124 L HN 0.470 nan 8.230 nan 0.000 0.432 125 T N -3.778 110.765 114.554 -0.018 0.000 2.929 125 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 125 T C 1.739 176.432 174.700 -0.012 0.000 1.085 125 T CA 1.148 63.242 62.100 -0.009 0.000 1.125 125 T CB -0.443 68.420 68.868 -0.009 0.000 0.874 125 T HN 0.425 nan 8.240 nan 0.000 0.494 126 S N 0.343 116.031 115.700 -0.020 0.000 2.671 126 S HA 0.431 4.901 4.470 -0.000 0.000 0.220 126 S C 1.803 176.392 174.600 -0.018 0.000 0.951 126 S CA 0.311 58.499 58.200 -0.020 0.000 0.932 126 S CB -0.911 62.273 63.200 -0.027 0.000 0.777 126 S HN 1.265 nan 8.310 nan 0.000 0.508 127 G N -0.348 108.444 108.800 -0.013 0.000 2.162 127 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.260 127 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.260 127 G C 0.392 175.284 174.900 -0.013 0.000 0.976 127 G CA -0.031 45.066 45.100 -0.006 0.000 0.655 127 G HN 1.178 nan 8.290 nan 0.000 0.533 128 G N -1.481 107.299 108.800 -0.034 0.000 2.735 128 G HA2 0.940 4.900 3.960 -0.000 0.000 0.301 128 G HA3 0.940 4.900 3.960 -0.000 0.000 0.301 128 G C -0.402 174.442 174.900 -0.093 0.000 1.279 128 G CA -0.103 44.966 45.100 -0.053 0.000 1.019 128 G HN 1.772 nan 8.290 nan 0.000 0.497 129 A N 0.040 122.780 122.820 -0.134 0.000 2.626 129 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 129 A C -0.482 176.935 177.584 -0.278 0.000 1.111 129 A CA -0.402 51.480 52.037 -0.259 0.000 0.874 129 A CB 0.670 19.491 19.000 -0.297 0.000 1.451 129 A HN 0.785 nan 8.150 nan 0.000 0.396 130 S N 0.945 116.482 115.700 -0.271 0.000 2.442 130 S HA 0.588 5.058 4.470 -0.000 0.000 0.297 130 S C -0.004 174.432 174.600 -0.273 0.000 1.131 130 S CA -0.504 57.546 58.200 -0.250 0.000 1.092 130 S CB 1.448 64.537 63.200 -0.184 0.000 0.998 130 S HN 0.714 nan 8.310 nan 0.000 0.478 131 V N 4.195 123.934 119.914 -0.291 0.000 2.370 131 V HA 0.434 4.554 4.120 -0.000 0.000 0.283 131 V C -0.096 175.948 176.094 -0.083 0.000 1.023 131 V CA -0.645 61.552 62.300 -0.171 0.000 0.857 131 V CB 1.245 32.947 31.823 -0.201 0.000 0.985 131 V HN 0.653 nan 8.190 nan 0.000 0.443 132 V N 3.761 123.712 119.914 0.062 0.000 2.547 132 V HA 0.503 4.623 4.120 -0.000 0.000 0.299 132 V C -0.181 176.030 176.094 0.194 0.000 1.040 132 V CA -0.477 61.846 62.300 0.039 0.000 0.913 132 V CB 1.895 33.547 31.823 -0.285 0.000 0.992 132 V HN 1.000 nan 8.190 nan 0.000 0.449 133 c N 5.643 124.327 118.600 0.141 0.000 2.397 133 c HA 0.715 5.285 4.570 -0.000 0.000 0.325 133 c C -0.983 173.119 174.090 0.019 0.000 1.201 133 c CA -0.665 55.708 56.329 0.073 0.000 1.377 133 c CB -0.100 42.380 42.510 -0.049 0.000 2.038 133 c HN 0.661 nan 8.230 nan 0.000 0.457 134 F N 6.218 126.288 119.950 0.199 0.000 2.420 134 F HA 0.630 5.157 4.527 -0.000 0.000 0.342 134 F C 0.113 175.972 175.800 0.099 0.000 1.113 134 F CA -1.131 56.954 58.000 0.141 0.000 1.059 134 F CB 1.333 40.443 39.000 0.182 0.000 1.128 134 F HN 0.214 nan 8.300 nan 0.000 0.475 135 L N 4.894 126.299 121.223 0.304 0.000 2.337 135 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 135 L C -0.628 176.479 176.870 0.395 0.000 1.018 135 L CA -0.367 54.608 54.840 0.226 0.000 0.876 135 L CB 0.513 42.606 42.059 0.056 0.000 1.236 135 L HN 0.538 nan 8.230 nan 0.000 0.436 136 N N 2.569 121.447 118.700 0.296 0.000 2.443 136 N HA 0.260 5.000 4.740 -0.000 0.000 0.295 136 N C 0.008 175.648 175.510 0.216 0.000 1.076 136 N CA -0.537 52.644 53.050 0.219 0.000 0.919 136 N CB 1.241 39.788 38.487 0.099 0.000 1.176 136 N HN 0.338 nan 8.380 nan 0.000 0.487 137 N N -0.049 118.695 118.700 0.073 0.000 2.696 137 N HA -0.211 4.529 4.740 -0.000 0.000 0.256 137 N C -1.205 174.364 175.510 0.097 0.000 1.031 137 N CA 0.710 53.770 53.050 0.015 0.000 0.730 137 N CB -1.541 36.967 38.487 0.035 0.000 0.894 137 N HN 0.461 nan 8.380 nan 0.000 0.544 138 F N -2.062 117.943 119.950 0.091 0.000 2.613 138 F HA 0.872 5.399 4.527 -0.000 0.000 0.342 138 F C -0.216 175.744 175.800 0.268 0.000 1.066 138 F CA -1.475 56.547 58.000 0.037 0.000 1.002 138 F CB 1.235 40.083 39.000 -0.254 0.000 1.319 138 F HN 0.015 nan 8.300 nan 0.000 0.495 139 Y N 1.442 121.975 120.300 0.388 0.000 2.474 139 Y HA 0.440 4.990 4.550 -0.000 0.000 0.326 139 Y C -3.026 173.204 175.900 0.550 0.000 1.160 139 Y CA -2.311 56.051 58.100 0.436 0.000 1.056 139 Y CB 2.092 40.707 38.460 0.258 0.000 1.330 139 Y HN 0.531 nan 8.280 nan 0.000 0.447 140 P HA 0.110 nan 4.420 nan 0.000 0.277 140 P C -0.014 177.230 177.300 -0.093 0.000 1.276 140 P CA -0.130 62.608 63.100 -0.603 0.000 0.788 140 P CB 1.263 32.683 31.700 -0.466 0.000 1.114 141 K N -0.618 119.462 120.400 -0.534 0.000 2.280 141 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 141 K C 0.451 177.035 176.600 -0.026 0.000 1.047 141 K CA 0.736 56.704 56.287 -0.532 0.000 0.942 141 K CB -0.413 31.317 32.500 -1.283 0.000 0.739 141 K HN 0.377 nan 8.250 nan 0.000 0.457 142 D N 1.004 121.366 120.400 -0.063 0.000 2.417 142 D HA 0.131 4.771 4.640 -0.000 0.000 0.250 142 D C -0.748 175.650 176.300 0.164 0.000 1.166 142 D CA 0.448 54.443 54.000 -0.008 0.000 0.881 142 D CB 0.359 41.110 40.800 -0.082 0.000 1.164 142 D HN 0.229 nan 8.370 nan 0.000 0.467 143 I N 2.915 123.587 120.570 0.172 0.000 2.746 143 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 143 I C -1.892 174.304 176.117 0.132 0.000 1.600 143 I CA -0.715 60.662 61.300 0.127 0.000 1.019 143 I CB 1.646 39.597 38.000 -0.081 0.000 1.426 143 I HN 0.293 nan 8.210 nan 0.000 0.460 144 N N 6.050 124.777 118.700 0.046 0.000 2.314 144 N HA 0.623 5.363 4.740 -0.000 0.000 0.304 144 N C -1.942 173.548 175.510 -0.033 0.000 1.073 144 N CA -0.295 52.781 53.050 0.042 0.000 0.822 144 N CB 2.529 41.033 38.487 0.030 0.000 1.280 144 N HN 0.354 nan 8.380 nan 0.000 0.489 145 V N 3.116 123.006 119.914 -0.040 0.000 2.487 145 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 145 V C -0.138 175.887 176.094 -0.115 0.000 1.028 145 V CA -0.769 61.448 62.300 -0.138 0.000 0.860 145 V CB 1.683 33.391 31.823 -0.190 0.000 0.991 145 V HN 0.599 nan 8.190 nan 0.000 0.427 146 K N 4.015 124.309 120.400 -0.176 0.000 2.376 146 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 146 K C -1.647 174.854 176.600 -0.165 0.000 0.939 146 K CA -0.546 55.687 56.287 -0.090 0.000 0.809 146 K CB 1.446 33.917 32.500 -0.049 0.000 1.121 146 K HN 0.606 nan 8.250 nan 0.000 0.425 147 W N 3.201 124.494 121.300 -0.011 0.000 2.449 147 W HA 0.395 5.055 4.660 -0.000 0.000 0.331 147 W C -0.062 176.438 176.519 -0.032 0.000 1.119 147 W CA -0.428 56.912 57.345 -0.008 0.000 1.240 147 W CB 1.332 30.797 29.460 0.009 0.000 1.251 147 W HN 0.283 nan 8.180 nan 0.000 0.576 148 K N 3.122 123.656 120.400 0.224 0.000 2.464 148 K HA 0.597 4.917 4.320 -0.000 0.000 0.253 148 K C -1.241 175.353 176.600 -0.010 0.000 0.933 148 K CA -0.880 55.443 56.287 0.060 0.000 0.801 148 K CB 2.378 34.871 32.500 -0.011 0.000 1.271 148 K HN 0.329 nan 8.250 nan 0.000 0.430 149 I N 2.642 123.118 120.570 -0.156 0.000 2.439 149 I HA 0.115 4.285 4.170 -0.000 0.000 0.283 149 I C -0.840 175.055 176.117 -0.371 0.000 1.023 149 I CA -0.427 60.630 61.300 -0.406 0.000 1.100 149 I CB 1.711 39.417 38.000 -0.491 0.000 1.238 149 I HN 0.707 nan 8.210 nan 0.000 0.445 150 D N 5.275 125.462 120.400 -0.355 0.000 2.723 150 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 150 D C 1.113 177.334 176.300 -0.132 0.000 1.138 150 D CA 1.731 55.610 54.000 -0.203 0.000 0.676 150 D CB -0.968 39.768 40.800 -0.105 0.000 1.069 150 D HN 1.122 nan 8.370 nan 0.000 0.430 151 G N -1.194 107.531 108.800 -0.126 0.000 2.267 151 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 151 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 151 G C 0.381 175.240 174.900 -0.067 0.000 0.998 151 G CA 0.775 45.827 45.100 -0.081 0.000 0.620 151 G HN 1.036 nan 8.290 nan 0.000 0.529 152 S N 0.262 115.912 115.700 -0.083 0.000 2.541 152 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 152 S C 0.273 174.842 174.600 -0.051 0.000 1.196 152 S CA 0.176 58.338 58.200 -0.062 0.000 1.062 152 S CB 1.463 64.623 63.200 -0.068 0.000 1.009 152 S HN 0.486 nan 8.310 nan 0.000 0.502 153 E N 1.524 121.711 120.200 -0.021 0.000 2.408 153 E HA 0.272 4.622 4.350 -0.000 0.000 0.259 153 E C -0.296 176.313 176.600 0.014 0.000 1.110 153 E CA -0.144 56.261 56.400 0.009 0.000 0.929 153 E CB 0.507 30.215 29.700 0.014 0.000 0.971 153 E HN 0.510 nan 8.360 nan 0.000 0.438 154 R N 1.460 121.996 120.500 0.060 0.000 2.584 154 R HA 0.203 4.543 4.340 -0.000 0.000 0.276 154 R C -2.004 174.346 176.300 0.083 0.000 1.046 154 R CA -0.565 55.565 56.100 0.049 0.000 0.906 154 R CB 1.454 31.771 30.300 0.027 0.000 1.215 154 R HN 0.331 nan 8.270 nan 0.000 0.449 155 Q N 3.173 123.001 119.800 0.047 0.000 3.550 155 Q HA 0.430 4.770 4.340 -0.000 0.000 0.206 155 Q C -1.943 174.070 176.000 0.022 0.000 0.891 155 Q CA -0.329 55.505 55.803 0.052 0.000 0.737 155 Q CB 0.561 29.336 28.738 0.062 0.000 1.417 155 Q HN 0.653 nan 8.270 nan 0.000 0.460 156 N N 1.305 120.004 118.700 -0.001 0.000 3.049 156 N HA 0.513 5.253 4.740 -0.000 0.000 0.241 156 N C -0.716 174.771 175.510 -0.038 0.000 1.323 156 N CA 0.581 53.624 53.050 -0.011 0.000 0.824 156 N CB 1.470 39.952 38.487 -0.008 0.000 1.557 156 N HN 0.671 nan 8.380 nan 0.000 0.612 157 G N 0.453 109.231 108.800 -0.037 0.000 2.215 157 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.198 157 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.198 157 G C -0.794 174.045 174.900 -0.100 0.000 1.047 157 G CA -0.124 44.938 45.100 -0.064 0.000 0.747 157 G HN 0.446 nan 8.290 nan 0.000 0.495 158 V N 1.246 121.127 119.914 -0.055 0.000 2.384 158 V HA 0.697 4.817 4.120 -0.000 0.000 0.287 158 V C 0.480 176.581 176.094 0.011 0.000 1.020 158 V CA -0.659 61.620 62.300 -0.035 0.000 0.850 158 V CB 1.702 33.560 31.823 0.058 0.000 0.987 158 V HN 0.344 nan 8.190 nan 0.000 0.436 159 L N 5.393 126.620 121.223 0.007 0.000 2.356 159 L HA 0.629 4.969 4.340 -0.000 0.000 0.277 159 L C -0.490 176.386 176.870 0.009 0.000 0.996 159 L CA -0.523 54.325 54.840 0.015 0.000 0.822 159 L CB 1.873 43.932 42.059 0.001 0.000 1.256 159 L HN 0.560 nan 8.230 nan 0.000 0.413 160 N N 1.557 120.245 118.700 -0.021 0.000 2.370 160 N HA 0.514 5.254 4.740 -0.000 0.000 0.303 160 N C -1.034 174.374 175.510 -0.170 0.000 1.103 160 N CA -0.411 52.536 53.050 -0.170 0.000 0.848 160 N CB 2.372 40.673 38.487 -0.310 0.000 1.235 160 N HN 0.451 nan 8.380 nan 0.000 0.496 161 S N 1.245 116.781 115.700 -0.274 0.000 2.668 161 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 161 S C -1.614 172.935 174.600 -0.086 0.000 1.170 161 S CA -0.771 57.391 58.200 -0.064 0.000 0.994 161 S CB 0.523 63.744 63.200 0.036 0.000 1.051 161 S HN 0.401 nan 8.310 nan 0.000 0.484 162 W N 3.676 125.056 121.300 0.133 0.000 2.438 162 W HA 0.358 5.018 4.660 -0.000 0.000 0.324 162 W C 0.902 177.498 176.519 0.128 0.000 1.119 162 W CA -0.618 56.821 57.345 0.157 0.000 1.221 162 W CB 1.753 31.301 29.460 0.147 0.000 1.253 162 W HN 0.774 nan 8.180 nan 0.000 0.555 163 T N -1.060 113.693 114.554 0.331 0.000 2.847 163 T HA 0.182 4.532 4.350 -0.000 0.000 0.279 163 T C 0.203 175.034 174.700 0.219 0.000 0.984 163 T CA -0.703 61.515 62.100 0.196 0.000 0.988 163 T CB 1.479 70.401 68.868 0.091 0.000 1.040 163 T HN 0.223 nan 8.240 nan 0.000 0.528 164 D N 0.299 120.769 120.400 0.117 0.000 2.384 164 D HA 0.110 4.750 4.640 -0.000 0.000 0.244 164 D C 0.349 176.623 176.300 -0.043 0.000 1.251 164 D CA -0.220 53.835 54.000 0.090 0.000 0.961 164 D CB 0.519 41.345 40.800 0.043 0.000 1.116 164 D HN 0.659 nan 8.370 nan 0.000 0.484 165 Q N 0.547 120.241 119.800 -0.177 0.000 2.392 165 Q HA -0.022 4.318 4.340 -0.000 0.000 0.262 165 Q C -0.285 175.552 176.000 -0.271 0.000 1.003 165 Q CA -0.014 55.476 55.803 -0.523 0.000 0.888 165 Q CB 0.718 29.179 28.738 -0.461 0.000 1.260 165 Q HN 0.301 nan 8.270 nan 0.000 0.435 166 D N 1.462 121.693 120.400 -0.281 0.000 2.390 166 D HA 0.008 4.648 4.640 -0.000 0.000 0.249 166 D C -0.051 176.182 176.300 -0.112 0.000 1.144 166 D CA 0.063 53.969 54.000 -0.155 0.000 0.880 166 D CB 1.150 41.865 40.800 -0.141 0.000 1.182 166 D HN 0.604 nan 8.370 nan 0.000 0.451 167 S N 3.125 118.783 115.700 -0.070 0.000 2.481 167 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 167 S C 1.595 176.174 174.600 -0.035 0.000 0.996 167 S CA 0.643 58.819 58.200 -0.041 0.000 0.942 167 S CB 0.357 63.544 63.200 -0.022 0.000 0.768 167 S HN 0.493 nan 8.310 nan 0.000 0.520 168 K N 0.961 121.335 120.400 -0.043 0.000 2.078 168 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 168 K C 1.109 177.683 176.600 -0.044 0.000 1.043 168 K CA 1.392 57.658 56.287 -0.036 0.000 0.960 168 K CB 0.081 32.561 32.500 -0.033 0.000 0.761 168 K HN 0.327 nan 8.250 nan 0.000 0.448 169 D N -1.339 119.026 120.400 -0.058 0.000 2.469 169 D HA 0.054 4.694 4.640 -0.000 0.000 0.215 169 D C -0.285 175.963 176.300 -0.087 0.000 1.154 169 D CA 0.030 53.992 54.000 -0.063 0.000 0.832 169 D CB 0.580 41.351 40.800 -0.049 0.000 1.008 169 D HN -0.067 nan 8.370 nan 0.000 0.506 170 S N -0.777 114.860 115.700 -0.104 0.000 3.476 170 S HA -0.192 4.278 4.470 -0.000 0.000 0.309 170 S C 0.687 175.213 174.600 -0.124 0.000 1.222 170 S CA 1.188 59.312 58.200 -0.126 0.000 0.922 170 S CB -2.774 60.361 63.200 -0.109 0.000 1.023 170 S HN 0.834 nan 8.310 nan 0.000 0.591 171 T N -1.555 112.913 114.554 -0.145 0.000 2.884 171 T HA 0.752 5.102 4.350 -0.000 0.000 0.277 171 T C -0.233 174.224 174.700 -0.405 0.000 0.976 171 T CA -0.632 61.408 62.100 -0.099 0.000 0.956 171 T CB 0.880 69.714 68.868 -0.057 0.000 1.113 171 T HN 0.178 nan 8.240 nan 0.000 0.554 172 Y N -0.965 119.124 120.300 -0.351 0.000 2.562 172 Y HA 0.666 5.216 4.550 -0.000 0.000 0.343 172 Y C 0.400 175.799 175.900 -0.834 0.000 1.025 172 Y CA -0.812 56.977 58.100 -0.517 0.000 1.082 172 Y CB 2.666 40.787 38.460 -0.565 0.000 1.264 172 Y HN 0.758 nan 8.280 nan 0.000 0.478 173 S N 2.091 117.652 115.700 -0.231 0.000 2.569 173 S HA 0.707 5.177 4.470 -0.000 0.000 0.280 173 S C -1.297 173.463 174.600 0.266 0.000 1.111 173 S CA -0.857 57.349 58.200 0.011 0.000 0.887 173 S CB 1.992 65.203 63.200 0.018 0.000 1.095 173 S HN 0.645 nan 8.310 nan 0.000 0.476 174 M N 1.560 121.387 119.600 0.380 0.000 2.575 174 M HA 0.632 5.112 4.480 -0.000 0.000 0.284 174 M C -1.579 174.785 176.300 0.107 0.000 1.253 174 M CA -0.379 54.986 55.300 0.109 0.000 0.861 174 M CB 2.241 34.790 32.600 -0.085 0.000 1.733 174 M HN 0.626 nan 8.290 nan 0.000 0.462 175 S N 1.150 116.849 115.700 -0.001 0.000 2.557 175 S HA 0.674 5.144 4.470 -0.000 0.000 0.291 175 S C -1.618 172.986 174.600 0.007 0.000 1.116 175 S CA -0.450 57.833 58.200 0.139 0.000 0.992 175 S CB 1.790 65.129 63.200 0.232 0.000 1.028 175 S HN 0.682 nan 8.310 nan 0.000 0.484 176 S N 2.761 118.507 115.700 0.077 0.000 2.532 176 S HA 0.743 5.213 4.470 -0.000 0.000 0.299 176 S C -1.205 173.562 174.600 0.279 0.000 1.105 176 S CA -0.337 57.962 58.200 0.166 0.000 1.018 176 S CB 1.374 64.699 63.200 0.209 0.000 1.021 176 S HN 0.700 nan 8.310 nan 0.000 0.483 177 T N 4.948 119.594 114.554 0.154 0.000 2.864 177 T HA 0.375 4.725 4.350 -0.000 0.000 0.299 177 T C -1.041 173.510 174.700 -0.248 0.000 1.011 177 T CA -0.400 61.685 62.100 -0.025 0.000 0.975 177 T CB 0.952 69.784 68.868 -0.059 0.000 0.962 177 T HN 0.519 nan 8.240 nan 0.000 0.448 178 L N 4.269 125.107 121.223 -0.643 0.000 2.260 178 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 178 L C -0.204 176.400 176.870 -0.443 0.000 1.057 178 L CA 0.364 54.719 54.840 -0.807 0.000 0.811 178 L CB 0.591 41.728 42.059 -1.536 0.000 1.184 178 L HN 0.529 nan 8.230 nan 0.000 0.429 179 T N 6.697 121.084 114.554 -0.277 0.000 2.797 179 T HA 0.703 5.053 4.350 -0.000 0.000 0.279 179 T C -0.210 174.416 174.700 -0.123 0.000 0.991 179 T CA -0.285 61.705 62.100 -0.182 0.000 0.979 179 T CB 0.895 69.687 68.868 -0.127 0.000 0.943 179 T HN 0.502 nan 8.240 nan 0.000 0.444 180 L N 1.596 122.764 121.223 -0.091 0.000 2.250 180 L HA 0.694 5.034 4.340 -0.000 0.000 0.252 180 L C 0.699 177.565 176.870 -0.006 0.000 1.054 180 L CA -1.359 53.471 54.840 -0.017 0.000 0.856 180 L CB 1.967 44.062 42.059 0.060 0.000 1.443 180 L HN 0.622 nan 8.230 nan 0.000 0.427 181 T N -3.622 110.952 114.554 0.034 0.000 2.902 181 T HA 0.222 4.572 4.350 -0.000 0.000 0.280 181 T C 0.734 175.477 174.700 0.072 0.000 0.992 181 T CA -0.644 61.475 62.100 0.032 0.000 1.015 181 T CB 1.664 70.553 68.868 0.035 0.000 1.044 181 T HN 0.667 nan 8.240 nan 0.000 0.520 182 K N 0.239 120.674 120.400 0.058 0.000 2.063 182 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 182 K C 1.402 178.085 176.600 0.139 0.000 1.048 182 K CA 1.957 58.304 56.287 0.100 0.000 0.928 182 K CB -0.328 32.209 32.500 0.061 0.000 0.713 182 K HN 0.620 nan 8.250 nan 0.000 0.442 183 D N 0.626 121.080 120.400 0.089 0.000 2.144 183 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 183 D C 1.933 178.284 176.300 0.085 0.000 0.984 183 D CA 0.843 54.886 54.000 0.071 0.000 0.834 183 D CB -0.034 40.791 40.800 0.041 0.000 0.955 183 D HN 0.256 nan 8.370 nan 0.000 0.465 184 E N 0.298 120.571 120.200 0.122 0.000 2.028 184 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 184 E C 2.099 178.856 176.600 0.261 0.000 0.988 184 E CA 0.506 57.009 56.400 0.173 0.000 0.799 184 E CB -0.538 29.275 29.700 0.187 0.000 0.755 184 E HN 0.365 nan 8.360 nan 0.000 0.447 185 Y N 2.097 122.496 120.300 0.165 0.000 2.181 185 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 185 Y C 1.709 177.749 175.900 0.233 0.000 1.179 185 Y CA 2.045 60.275 58.100 0.217 0.000 1.179 185 Y CB -0.007 38.483 38.460 0.050 0.000 0.973 185 Y HN 0.094 nan 8.280 nan 0.000 0.519 186 E N -0.615 119.595 120.200 0.017 0.000 2.478 186 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 186 E C 1.974 178.519 176.600 -0.092 0.000 1.045 186 E CA 0.008 56.356 56.400 -0.086 0.000 0.868 186 E CB 0.041 29.755 29.700 0.024 0.000 0.885 186 E HN 0.503 nan 8.360 nan 0.000 0.505 187 R N 0.062 120.500 120.500 -0.104 0.000 2.210 187 R HA 0.064 4.404 4.340 -0.000 0.000 0.203 187 R C 0.700 176.745 176.300 -0.425 0.000 1.010 187 R CA 0.457 56.409 56.100 -0.247 0.000 1.008 187 R CB 0.366 30.487 30.300 -0.297 0.000 0.923 187 R HN 0.176 nan 8.270 nan 0.000 0.469 188 H N -1.110 117.910 119.070 -0.083 0.000 2.615 188 H HA 0.298 4.854 4.556 -0.000 0.000 0.346 188 H C 0.407 175.625 175.328 -0.183 0.000 1.200 188 H CA -0.537 55.417 56.048 -0.156 0.000 1.264 188 H CB 1.602 31.228 29.762 -0.227 0.000 1.699 188 H HN -0.028 nan 8.280 nan 0.000 0.567 189 N N -0.554 118.080 118.700 -0.111 0.000 2.430 189 N HA -0.043 4.697 4.740 -0.000 0.000 0.235 189 N C 0.168 175.573 175.510 -0.175 0.000 1.108 189 N CA 0.161 53.150 53.050 -0.101 0.000 0.834 189 N CB 1.048 39.497 38.487 -0.064 0.000 1.430 189 N HN 0.252 nan 8.380 nan 0.000 0.463 190 S N 0.188 115.683 115.700 -0.342 0.000 2.489 190 S HA 0.519 4.989 4.470 -0.000 0.000 0.291 190 S C -1.512 172.660 174.600 -0.712 0.000 1.151 190 S CA -0.386 57.594 58.200 -0.366 0.000 1.082 190 S CB 0.327 63.390 63.200 -0.229 0.000 1.019 190 S HN 0.092 nan 8.310 nan 0.000 0.492 191 Y N 2.092 122.127 120.300 -0.442 0.000 2.338 191 Y HA 0.445 4.995 4.550 -0.000 0.000 0.333 191 Y C 0.321 176.080 175.900 -0.235 0.000 0.968 191 Y CA -0.571 57.288 58.100 -0.403 0.000 1.123 191 Y CB 2.386 40.361 38.460 -0.807 0.000 1.165 191 Y HN 0.545 nan 8.280 nan 0.000 0.452 192 T N 2.098 116.711 114.554 0.099 0.000 2.893 192 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 192 T C -1.430 173.240 174.700 -0.050 0.000 1.027 192 T CA -0.616 61.504 62.100 0.033 0.000 0.988 192 T CB 1.492 70.337 68.868 -0.039 0.000 1.043 192 T HN 0.693 nan 8.240 nan 0.000 0.461 193 c N 3.280 121.721 118.600 -0.264 0.000 2.322 193 c HA 0.594 5.164 4.570 -0.000 0.000 0.324 193 c C -0.437 173.421 174.090 -0.385 0.000 1.249 193 c CA -0.400 55.528 56.329 -0.669 0.000 1.453 193 c CB -0.603 41.444 42.510 -0.771 0.000 2.145 193 c HN 0.930 nan 8.230 nan 0.000 0.466 194 E N 3.587 123.569 120.200 -0.364 0.000 2.176 194 E HA 0.615 4.965 4.350 -0.000 0.000 0.267 194 E C -0.698 175.776 176.600 -0.208 0.000 0.893 194 E CA -0.269 56.001 56.400 -0.217 0.000 0.761 194 E CB 1.954 31.569 29.700 -0.143 0.000 1.133 194 E HN 0.821 nan 8.360 nan 0.000 0.409 195 A N 2.778 125.501 122.820 -0.162 0.000 2.287 195 A HA 0.495 4.815 4.320 -0.000 0.000 0.317 195 A C -0.411 177.121 177.584 -0.087 0.000 1.220 195 A CA -0.571 51.376 52.037 -0.149 0.000 0.835 195 A CB 1.081 19.973 19.000 -0.180 0.000 1.180 195 A HN 0.470 nan 8.150 nan 0.000 0.500 196 T N 3.266 117.785 114.554 -0.060 0.000 2.758 196 T HA 0.482 4.832 4.350 -0.000 0.000 0.285 196 T C -0.640 174.082 174.700 0.038 0.000 0.981 196 T CA -0.050 62.042 62.100 -0.013 0.000 0.965 196 T CB 0.246 69.103 68.868 -0.018 0.000 0.927 196 T HN 0.693 nan 8.240 nan 0.000 0.448 197 H N 2.146 121.176 119.070 -0.067 0.000 2.806 197 H HA 0.290 4.846 4.556 -0.000 0.000 0.367 197 H C 0.934 176.257 175.328 -0.007 0.000 1.136 197 H CA -0.690 55.328 56.048 -0.050 0.000 1.178 197 H CB 1.777 31.495 29.762 -0.073 0.000 1.718 197 H HN 0.632 nan 8.280 nan 0.000 0.540 198 K N 1.528 121.637 120.400 -0.485 0.000 2.184 198 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 198 K C 1.307 177.829 176.600 -0.131 0.000 1.048 198 K CA 2.542 58.648 56.287 -0.301 0.000 0.931 198 K CB -0.189 32.096 32.500 -0.358 0.000 0.718 198 K HN 0.696 nan 8.250 nan 0.000 0.465 199 T N -2.169 112.360 114.554 -0.041 0.000 3.077 199 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 199 T C 0.697 175.448 174.700 0.086 0.000 1.146 199 T CA 0.692 62.869 62.100 0.128 0.000 1.091 199 T CB -0.062 68.998 68.868 0.321 0.000 0.892 199 T HN 0.159 nan 8.240 nan 0.000 0.533 200 S N -0.580 115.152 115.700 0.053 0.000 2.580 200 S HA 0.409 4.879 4.470 -0.000 0.000 0.281 200 S C 0.729 175.338 174.600 0.015 0.000 1.129 200 S CA -0.086 58.135 58.200 0.035 0.000 0.862 200 S CB 1.182 64.408 63.200 0.043 0.000 1.090 200 S HN 0.388 nan 8.310 nan 0.000 0.451 201 T N 0.219 114.778 114.554 0.007 0.000 3.067 201 T HA 0.232 4.582 4.350 -0.000 0.000 0.257 201 T C 0.536 175.235 174.700 -0.002 0.000 1.105 201 T CA 0.274 62.373 62.100 -0.001 0.000 1.104 201 T CB -0.121 68.745 68.868 -0.003 0.000 0.925 201 T HN 0.360 nan 8.240 nan 0.000 0.498 202 S N 3.520 119.221 115.700 0.002 0.000 2.422 202 S HA 0.483 4.953 4.470 -0.000 0.000 0.298 202 S C -2.577 172.021 174.600 -0.004 0.000 1.118 202 S CA -1.076 57.123 58.200 -0.002 0.000 1.083 202 S CB 1.036 64.236 63.200 -0.000 0.000 0.971 202 S HN 0.262 nan 8.310 nan 0.000 0.478 203 P HA 0.077 nan 4.420 nan 0.000 0.265 203 P C -0.500 176.782 177.300 -0.030 0.000 1.193 203 P CA -0.248 62.836 63.100 -0.027 0.000 0.765 203 P CB 0.237 31.913 31.700 -0.040 0.000 0.823 204 I N 3.808 124.357 120.570 -0.036 0.000 2.517 204 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 204 I C 0.270 176.351 176.117 -0.059 0.000 1.106 204 I CA -0.017 61.260 61.300 -0.037 0.000 1.402 204 I CB -0.102 37.873 38.000 -0.041 0.000 1.399 204 I HN 0.045 nan 8.210 nan 0.000 0.535 205 V N 7.801 127.686 119.914 -0.048 0.000 2.417 205 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 205 V C 0.241 176.307 176.094 -0.047 0.000 1.024 205 V CA -0.795 61.469 62.300 -0.059 0.000 0.861 205 V CB 1.997 33.792 31.823 -0.045 0.000 0.985 205 V HN 0.565 nan 8.190 nan 0.000 0.436 206 K N 3.040 123.404 120.400 -0.060 0.000 2.427 206 K HA 0.822 5.142 4.320 -0.000 0.000 0.252 206 K C -0.607 175.998 176.600 0.007 0.000 0.931 206 K CA -0.283 55.989 56.287 -0.026 0.000 0.793 206 K CB 2.375 34.854 32.500 -0.035 0.000 1.211 206 K HN 0.973 nan 8.250 nan 0.000 0.426 207 S N 0.936 116.676 115.700 0.066 0.000 2.661 207 S HA 0.814 5.284 4.470 -0.000 0.000 0.268 207 S C -1.150 173.592 174.600 0.235 0.000 1.162 207 S CA -0.991 57.275 58.200 0.109 0.000 0.817 207 S CB 1.329 64.531 63.200 0.004 0.000 1.141 207 S HN 0.507 nan 8.310 nan 0.000 0.477 208 F N -0.806 119.211 119.950 0.112 0.000 2.693 208 F HA 0.695 5.222 4.527 -0.000 0.000 0.309 208 F C -1.424 174.467 175.800 0.152 0.000 1.129 208 F CA -0.900 57.163 58.000 0.106 0.000 0.948 208 F CB 1.219 40.278 39.000 0.097 0.000 1.315 208 F HN 0.718 nan 8.300 nan 0.000 0.447 209 N N 1.995 120.874 118.700 0.299 0.000 2.400 209 N HA 0.305 5.045 4.740 -0.000 0.000 0.288 209 N C 0.583 176.306 175.510 0.355 0.000 1.024 209 N CA -0.454 52.711 53.050 0.190 0.000 0.894 209 N CB 2.140 40.689 38.487 0.105 0.000 1.173 209 N HN 0.949 nan 8.380 nan 0.000 0.487 210 R N 2.681 123.367 120.500 0.309 0.000 2.170 210 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 210 R C 0.297 176.709 176.300 0.186 0.000 1.145 210 R CA 1.699 57.979 56.100 0.299 0.000 0.984 210 R CB 0.078 30.445 30.300 0.113 0.000 0.869 210 R HN 0.639 nan 8.270 nan 0.000 0.455 211 N N -0.120 118.658 118.700 0.130 0.000 2.238 211 N HA 0.042 4.782 4.740 -0.000 0.000 0.222 211 N C -0.846 174.713 175.510 0.082 0.000 1.133 211 N CA -0.304 52.798 53.050 0.087 0.000 0.854 211 N CB 0.701 39.219 38.487 0.051 0.000 1.041 211 N HN 0.169 nan 8.380 nan 0.000 0.510 212 E N 0.542 120.808 120.200 0.110 0.000 2.442 212 E HA 0.073 4.423 4.350 -0.000 0.000 0.260 212 E C -0.522 176.115 176.600 0.061 0.000 1.148 212 E CA 0.202 56.655 56.400 0.089 0.000 0.976 212 E CB 0.837 30.606 29.700 0.114 0.000 0.967 212 E HN 0.158 nan 8.360 nan 0.000 0.454 213 C N 0.000 119.327 119.300 0.046 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.037 59.018 0.032 0.000 1.963 213 C CB 0.000 27.756 27.740 0.027 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568