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 3kdm_1_A DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQSITISc TGTSSDVGGY NYVSWYQQHP GKAPKLMIYG DATA SEQUENCE VTNRPSGVSN RFSGSKSGNT ASLTISGLQA GDEADYYcSS YTSTRTPYVF DATA SEQUENCE GTGTKVEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRGEC 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.580 177.584 -0.006 0.000 1.274 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 3 A CB 0.000 19.010 19.000 0.017 0.000 0.831 4 L N 1.272 122.496 121.223 0.002 0.000 2.356 4 L HA 0.584 4.924 4.340 -0.000 0.000 0.277 4 L C -0.161 176.726 176.870 0.029 0.000 0.996 4 L CA -0.597 54.244 54.840 0.000 0.000 0.822 4 L CB 2.236 44.273 42.059 -0.037 0.000 1.256 4 L HN 0.713 nan 8.230 nan 0.000 0.413 5 T N 2.739 117.314 114.554 0.036 0.000 2.771 5 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 5 T C -0.259 174.483 174.700 0.069 0.000 0.954 5 T CA -0.339 61.791 62.100 0.050 0.000 1.045 5 T CB 0.919 69.813 68.868 0.043 0.000 0.917 5 T HN 0.494 nan 8.240 nan 0.000 0.484 6 Q N 3.223 123.071 119.800 0.080 0.000 2.377 6 Q HA 0.429 4.769 4.340 -0.000 0.000 0.271 6 Q C -2.378 173.671 176.000 0.081 0.000 1.077 6 Q CA -2.385 53.480 55.803 0.104 0.000 0.820 6 Q CB 1.853 30.665 28.738 0.123 0.000 1.347 6 Q HN 0.410 nan 8.270 nan 0.000 0.444 7 P HA -0.031 nan 4.420 nan 0.000 0.269 7 P C -0.434 176.900 177.300 0.056 0.000 1.209 7 P CA 0.247 63.384 63.100 0.061 0.000 0.776 7 P CB 0.928 32.661 31.700 0.056 0.000 0.876 8 A N 2.577 125.425 122.820 0.047 0.000 1.968 8 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 8 A C 1.132 178.744 177.584 0.047 0.000 1.169 8 A CA 1.602 53.664 52.037 0.042 0.000 0.638 8 A CB -0.584 18.440 19.000 0.039 0.000 0.812 8 A HN 0.760 nan 8.150 nan 0.000 0.446 9 S N -1.795 113.935 115.700 0.050 0.000 2.579 9 S HA 0.632 5.102 4.470 -0.000 0.000 0.272 9 S C -0.863 173.768 174.600 0.052 0.000 1.141 9 S CA -0.048 58.188 58.200 0.060 0.000 0.843 9 S CB 1.497 64.737 63.200 0.067 0.000 1.122 9 S HN 1.399 nan 8.310 nan 0.000 0.468 10 V N -0.895 119.052 119.914 0.054 0.000 3.007 10 V HA 0.954 5.074 4.120 -0.000 0.000 0.311 10 V C -0.633 175.488 176.094 0.047 0.000 1.120 10 V CA -0.571 61.749 62.300 0.034 0.000 0.980 10 V CB 1.426 33.250 31.823 0.002 0.000 1.033 10 V HN 0.985 nan 8.190 nan 0.000 0.429 11 S N 1.052 116.775 115.700 0.040 0.000 2.542 11 S HA 0.978 5.448 4.470 -0.000 0.000 0.293 11 S C -0.022 174.594 174.600 0.026 0.000 1.089 11 S CA -0.155 58.079 58.200 0.057 0.000 0.961 11 S CB 1.808 65.058 63.200 0.083 0.000 1.062 11 S HN 1.645 nan 8.310 nan 0.000 0.483 12 G N 0.738 109.552 108.800 0.023 0.000 2.753 12 G HA2 0.522 4.482 3.960 -0.000 0.000 0.297 12 G HA3 0.522 4.482 3.960 -0.000 0.000 0.297 12 G C -0.936 173.958 174.900 -0.009 0.000 1.430 12 G CA -0.512 44.584 45.100 -0.007 0.000 1.040 12 G HN 0.585 nan 8.290 nan 0.000 0.530 13 S N 2.181 117.873 115.700 -0.012 0.000 2.572 13 S HA 0.381 4.851 4.470 -0.000 0.000 0.279 13 S C -2.023 172.555 174.600 -0.037 0.000 1.341 13 S CA -0.489 57.698 58.200 -0.022 0.000 1.043 13 S CB 1.097 64.289 63.200 -0.013 0.000 0.887 13 S HN 0.426 nan 8.310 nan 0.000 0.516 14 P HA 0.173 nan 4.420 nan 0.000 0.267 14 P C 1.055 178.329 177.300 -0.044 0.000 1.200 14 P CA 0.887 63.960 63.100 -0.046 0.000 0.772 14 P CB 0.238 31.910 31.700 -0.047 0.000 0.855 15 G N 0.569 109.339 108.800 -0.050 0.000 2.320 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 15 G C 0.244 175.108 174.900 -0.060 0.000 1.033 15 G CA -0.177 44.892 45.100 -0.050 0.000 0.620 15 G HN 0.587 nan 8.290 nan 0.000 0.517 16 Q N 0.654 120.418 119.800 -0.060 0.000 2.471 16 Q HA 0.572 4.911 4.340 -0.000 0.000 0.223 16 Q C -0.043 175.901 176.000 -0.093 0.000 1.045 16 Q CA 0.262 56.025 55.803 -0.065 0.000 0.956 16 Q CB 0.808 29.514 28.738 -0.053 0.000 1.249 16 Q HN 0.305 nan 8.270 nan 0.000 0.549 17 S N 0.937 116.581 115.700 -0.094 0.000 2.541 17 S HA 0.591 5.060 4.470 -0.000 0.000 0.283 17 S C -0.147 174.385 174.600 -0.113 0.000 1.196 17 S CA -0.686 57.441 58.200 -0.121 0.000 1.062 17 S CB 0.390 63.524 63.200 -0.110 0.000 1.009 17 S HN 0.470 nan 8.310 nan 0.000 0.502 18 I N -0.668 119.814 120.570 -0.147 0.000 2.934 18 I HA 0.743 4.913 4.170 -0.000 0.000 0.306 18 I C -0.787 175.229 176.117 -0.168 0.000 1.110 18 I CA -0.693 60.528 61.300 -0.132 0.000 1.019 18 I CB 2.484 40.408 38.000 -0.127 0.000 1.227 18 I HN 0.325 nan 8.210 nan 0.000 0.434 19 T N 4.762 119.234 114.554 -0.137 0.000 2.863 19 T HA 0.680 5.029 4.350 -0.000 0.000 0.285 19 T C -0.439 174.179 174.700 -0.136 0.000 1.009 19 T CA -0.396 61.612 62.100 -0.154 0.000 0.989 19 T CB 1.812 70.620 68.868 -0.100 0.000 1.004 19 T HN 0.436 nan 8.240 nan 0.000 0.455 20 I N 2.598 123.059 120.570 -0.181 0.000 2.418 20 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 20 I C 0.512 176.663 176.117 0.056 0.000 1.008 20 I CA -0.802 60.454 61.300 -0.073 0.000 1.104 20 I CB 1.955 39.889 38.000 -0.109 0.000 1.264 20 I HN 0.668 nan 8.210 nan 0.000 0.438 21 S N 4.245 120.030 115.700 0.143 0.000 2.646 21 S HA 0.581 5.051 4.470 -0.000 0.000 0.276 21 S C -0.436 174.353 174.600 0.315 0.000 1.222 21 S CA -0.649 57.676 58.200 0.208 0.000 1.014 21 S CB 1.917 65.187 63.200 0.117 0.000 0.991 21 S HN 0.796 nan 8.310 nan 0.000 0.533 22 c N 2.610 121.377 118.600 0.277 0.000 3.027 22 c HA 0.596 5.165 4.570 -0.000 0.000 0.350 22 c C -0.451 173.697 174.090 0.096 0.000 1.042 22 c CA -0.194 56.236 56.329 0.168 0.000 1.350 22 c CB -0.364 42.183 42.510 0.062 0.000 1.809 22 c HN 0.949 nan 8.230 nan 0.000 0.513 23 T N 4.669 119.265 114.554 0.069 0.000 2.749 23 T HA 0.682 5.032 4.350 -0.000 0.000 0.287 23 T C 0.684 175.402 174.700 0.030 0.000 0.970 23 T CA 0.390 62.521 62.100 0.052 0.000 0.980 23 T CB 1.488 70.386 68.868 0.050 0.000 0.924 23 T HN 0.986 nan 8.240 nan 0.000 0.456 24 G N 1.983 110.799 108.800 0.026 0.000 3.286 24 G HA2 0.808 4.768 3.960 -0.000 0.000 0.166 24 G HA3 0.808 4.768 3.960 -0.000 0.000 0.166 24 G C -0.172 174.739 174.900 0.019 0.000 1.155 24 G CA -0.236 44.873 45.100 0.016 0.000 0.871 24 G HN 0.840 nan 8.290 nan 0.000 0.637 25 T N -3.857 110.710 114.554 0.022 0.000 2.696 25 T HA 0.451 4.800 4.350 -0.000 0.000 0.291 25 T C 1.453 176.170 174.700 0.028 0.000 1.095 25 T CA 0.794 62.906 62.100 0.021 0.000 1.026 25 T CB 1.060 69.938 68.868 0.016 0.000 1.390 25 T HN 1.032 nan 8.240 nan 0.000 0.513 26 S N 0.099 115.811 115.700 0.019 0.000 2.469 26 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 26 S C 1.591 176.220 174.600 0.047 0.000 0.998 26 S CA 1.147 59.351 58.200 0.008 0.000 0.957 26 S CB -0.833 62.366 63.200 -0.002 0.000 0.764 26 S HN 0.617 nan 8.310 nan 0.000 0.514 27 S N 1.673 117.426 115.700 0.088 0.000 2.577 27 S HA 0.203 4.673 4.470 -0.000 0.000 0.219 27 S C 0.335 175.058 174.600 0.205 0.000 0.962 27 S CA 0.280 58.583 58.200 0.172 0.000 0.921 27 S CB -0.038 63.206 63.200 0.073 0.000 0.789 27 S HN 0.937 nan 8.310 nan 0.000 0.497 28 D N -0.826 119.685 120.400 0.185 0.000 2.750 28 D HA 0.135 4.775 4.640 -0.000 0.000 0.142 28 D C 1.389 177.823 176.300 0.223 0.000 1.370 28 D CA -0.415 53.693 54.000 0.181 0.000 1.563 28 D CB -0.318 40.496 40.800 0.023 0.000 1.697 28 D HN -0.085 nan 8.370 nan 0.000 0.188 29 V N 0.984 120.963 119.914 0.109 0.000 2.282 29 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 29 V C 2.479 178.618 176.094 0.076 0.000 1.057 29 V CA 2.558 64.912 62.300 0.091 0.000 1.032 29 V CB -1.151 30.702 31.823 0.050 0.000 0.645 29 V HN 0.595 nan 8.190 nan 0.000 0.447 30 G N -0.691 108.136 108.800 0.044 0.000 2.421 30 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 30 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 30 G C 1.462 176.316 174.900 -0.076 0.000 1.143 30 G CA 0.832 45.930 45.100 -0.003 0.000 0.784 30 G HN 0.619 nan 8.290 nan 0.000 0.541 31 G N -1.471 107.246 108.800 -0.138 0.000 2.796 31 G HA2 0.388 4.348 3.960 -0.000 0.000 0.210 31 G HA3 0.388 4.348 3.960 -0.000 0.000 0.210 31 G C -0.032 174.311 174.900 -0.927 0.000 1.146 31 G CA -0.149 44.643 45.100 -0.514 0.000 0.779 31 G HN 0.357 nan 8.290 nan 0.000 0.535 32 Y N -0.949 119.415 120.300 0.107 0.000 2.581 32 Y HA 0.402 4.951 4.550 -0.000 0.000 0.345 32 Y C -0.094 175.822 175.900 0.027 0.000 1.036 32 Y CA -1.337 56.830 58.100 0.111 0.000 1.042 32 Y CB 1.512 40.173 38.460 0.335 0.000 1.289 32 Y HN -0.169 nan 8.280 nan 0.000 0.471 33 N N 1.529 120.249 118.700 0.035 0.000 2.558 33 N HA 0.100 4.840 4.740 -0.000 0.000 0.281 33 N C -1.129 174.235 175.510 -0.243 0.000 1.219 33 N CA 0.151 53.135 53.050 -0.110 0.000 0.942 33 N CB -0.098 38.277 38.487 -0.187 0.000 1.241 33 N HN 0.659 nan 8.380 nan 0.000 0.511 34 Y N 0.035 120.443 120.300 0.180 0.000 2.631 34 Y HA 0.255 4.804 4.550 -0.000 0.000 0.361 34 Y C 0.132 176.118 175.900 0.144 0.000 0.941 34 Y CA -0.570 57.625 58.100 0.157 0.000 1.327 34 Y CB 0.759 39.304 38.460 0.141 0.000 1.299 34 Y HN -0.170 nan 8.280 nan 0.000 0.578 35 V N 1.070 121.112 119.914 0.214 0.000 2.406 35 V HA 0.292 4.412 4.120 -0.000 0.000 0.272 35 V C 0.158 176.309 176.094 0.095 0.000 1.043 35 V CA -0.160 62.200 62.300 0.100 0.000 0.915 35 V CB 1.191 33.057 31.823 0.073 0.000 0.988 35 V HN 0.334 nan 8.190 nan 0.000 0.466 36 S N 3.500 119.206 115.700 0.009 0.000 2.621 36 S HA 0.710 5.180 4.470 -0.000 0.000 0.302 36 S C -1.293 173.198 174.600 -0.182 0.000 1.093 36 S CA -0.564 57.647 58.200 0.019 0.000 1.017 36 S CB 1.509 64.740 63.200 0.051 0.000 1.077 36 S HN 0.654 nan 8.310 nan 0.000 0.517 37 W N 1.149 122.439 121.300 -0.018 0.000 2.839 37 W HA 0.582 5.242 4.660 -0.000 0.000 0.334 37 W C -1.434 175.061 176.519 -0.041 0.000 1.064 37 W CA -0.510 56.897 57.345 0.104 0.000 1.236 37 W CB 0.927 30.472 29.460 0.143 0.000 1.405 37 W HN 0.545 nan 8.180 nan 0.000 0.478 38 Y N 1.374 121.979 120.300 0.509 0.000 2.468 38 Y HA 0.399 4.949 4.550 -0.000 0.000 0.342 38 Y C 0.111 176.177 175.900 0.276 0.000 1.021 38 Y CA -1.299 57.014 58.100 0.354 0.000 1.079 38 Y CB 1.940 40.598 38.460 0.330 0.000 1.226 38 Y HN 0.289 nan 8.280 nan 0.000 0.460 39 Q N 2.782 122.699 119.800 0.195 0.000 2.293 39 Q HA 0.369 4.709 4.340 -0.000 0.000 0.261 39 Q C -1.424 174.465 176.000 -0.186 0.000 0.960 39 Q CA -0.797 54.856 55.803 -0.249 0.000 0.882 39 Q CB 1.562 30.128 28.738 -0.286 0.000 1.275 39 Q HN 0.802 nan 8.270 nan 0.000 0.445 40 Q N 3.473 123.085 119.800 -0.314 0.000 2.294 40 Q HA 0.224 4.564 4.340 -0.000 0.000 0.264 40 Q C -1.425 174.417 176.000 -0.263 0.000 0.992 40 Q CA -0.680 55.021 55.803 -0.169 0.000 0.747 40 Q CB 1.025 29.786 28.738 0.038 0.000 1.262 40 Q HN 0.711 nan 8.270 nan 0.000 0.452 41 H N 4.289 123.337 119.070 -0.037 0.000 2.899 41 H HA 0.172 4.728 4.556 -0.000 0.000 0.303 41 H C -2.202 173.126 175.328 0.000 0.000 1.042 41 H CA -1.653 54.384 56.048 -0.018 0.000 1.479 41 H CB 0.425 30.181 29.762 -0.011 0.000 1.493 41 H HN 0.402 nan 8.280 nan 0.000 0.534 42 P HA -0.045 nan 4.420 nan 0.000 0.261 42 P C 1.065 178.405 177.300 0.068 0.000 1.173 42 P CA 1.229 64.373 63.100 0.072 0.000 0.760 42 P CB 0.481 32.224 31.700 0.071 0.000 0.783 43 G N 1.090 109.916 108.800 0.043 0.000 2.194 43 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.236 43 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.236 43 G C 0.011 174.930 174.900 0.032 0.000 0.987 43 G CA -0.179 44.940 45.100 0.031 0.000 0.635 43 G HN 0.524 nan 8.290 nan 0.000 0.520 44 K N -0.043 120.385 120.400 0.046 0.000 2.444 44 K HA 0.830 5.149 4.320 -0.000 0.000 0.252 44 K C 0.265 176.881 176.600 0.027 0.000 0.993 44 K CA -0.083 56.231 56.287 0.045 0.000 0.847 44 K CB 1.805 34.356 32.500 0.085 0.000 1.340 44 K HN 0.724 nan 8.250 nan 0.000 0.446 45 A N 1.955 124.787 122.820 0.019 0.000 2.366 45 A HA 0.489 4.809 4.320 -0.000 0.000 0.249 45 A C -2.165 175.432 177.584 0.022 0.000 1.084 45 A CA -0.904 51.135 52.037 0.002 0.000 0.794 45 A CB -0.599 18.404 19.000 0.005 0.000 1.034 45 A HN 0.336 nan 8.150 nan 0.000 0.491 46 P HA 0.222 nan 4.420 nan 0.000 0.269 46 P C -0.656 176.742 177.300 0.163 0.000 1.215 46 P CA -0.001 63.146 63.100 0.079 0.000 0.780 46 P CB 0.440 32.151 31.700 0.018 0.000 0.898 47 K N 2.375 122.890 120.400 0.192 0.000 2.345 47 K HA 0.383 4.703 4.320 -0.000 0.000 0.255 47 K C -0.989 175.724 176.600 0.187 0.000 0.934 47 K CA -0.983 55.398 56.287 0.157 0.000 0.801 47 K CB 0.804 33.342 32.500 0.063 0.000 1.137 47 K HN 0.242 nan 8.250 nan 0.000 0.424 48 L N 5.825 127.125 121.223 0.128 0.000 2.433 48 L HA 0.081 4.420 4.340 -0.000 0.000 0.275 48 L C 0.545 177.408 176.870 -0.012 0.000 1.128 48 L CA 0.515 55.321 54.840 -0.056 0.000 0.875 48 L CB 0.559 42.595 42.059 -0.039 0.000 1.171 48 L HN 0.857 nan 8.230 nan 0.000 0.463 49 M N 5.225 124.817 119.600 -0.013 0.000 2.615 49 M HA 0.295 4.775 4.480 -0.000 0.000 0.262 49 M C -0.136 176.196 176.300 0.054 0.000 1.198 49 M CA 0.563 55.854 55.300 -0.015 0.000 1.165 49 M CB 0.148 32.721 32.600 -0.046 0.000 1.310 49 M HN 0.353 nan 8.290 nan 0.000 0.494 50 I N 0.173 120.814 120.570 0.119 0.000 2.827 50 I HA 0.348 4.518 4.170 -0.000 0.000 0.298 50 I C -1.356 174.870 176.117 0.181 0.000 1.235 50 I CA -0.914 60.460 61.300 0.125 0.000 1.021 50 I CB 2.221 40.375 38.000 0.258 0.000 1.259 50 I HN 0.257 nan 8.210 nan 0.000 0.427 51 Y N 0.560 120.918 120.300 0.096 0.000 2.597 51 Y HA 0.707 5.256 4.550 -0.000 0.000 0.340 51 Y C 0.568 176.538 175.900 0.117 0.000 1.097 51 Y CA -0.870 57.290 58.100 0.100 0.000 1.037 51 Y CB 1.520 40.025 38.460 0.074 0.000 1.305 51 Y HN 0.799 nan 8.280 nan 0.000 0.463 52 G N 0.745 109.718 108.800 0.287 0.000 2.221 52 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.265 52 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.265 52 G C 0.419 175.327 174.900 0.014 0.000 1.041 52 G CA 0.875 46.049 45.100 0.122 0.000 0.807 52 G HN 1.861 nan 8.290 nan 0.000 0.502 53 V N -2.534 117.428 119.914 0.079 0.000 0.449 53 V HA -0.422 3.698 4.120 -0.000 0.000 0.092 53 V C 2.402 178.545 176.094 0.082 0.000 2.531 53 V CA 3.677 66.040 62.300 0.105 0.000 3.708 53 V CB -1.994 29.867 31.823 0.063 0.000 0.981 53 V HN 2.022 nan 8.190 nan 0.000 1.031 54 T N -3.509 111.033 114.554 -0.020 0.000 3.004 54 T HA 0.295 4.645 4.350 -0.000 0.000 0.266 54 T C 0.154 174.772 174.700 -0.137 0.000 0.986 54 T CA 0.628 62.697 62.100 -0.050 0.000 0.902 54 T CB -0.113 68.728 68.868 -0.045 0.000 1.118 54 T HN 0.606 nan 8.240 nan 0.000 0.522 55 N N 1.933 120.449 118.700 -0.306 0.000 2.422 55 N HA 0.430 5.170 4.740 -0.000 0.000 0.264 55 N C -0.559 174.660 175.510 -0.485 0.000 1.063 55 N CA -0.572 52.184 53.050 -0.490 0.000 0.959 55 N CB 0.892 38.864 38.487 -0.858 0.000 1.087 55 N HN 0.203 nan 8.380 nan 0.000 0.483 56 R N 2.624 123.002 120.500 -0.204 0.000 2.390 56 R HA 0.294 4.633 4.340 -0.000 0.000 0.291 56 R C -1.917 174.408 176.300 0.042 0.000 1.070 56 R CA -1.357 54.706 56.100 -0.062 0.000 1.014 56 R CB 0.433 30.735 30.300 0.004 0.000 1.007 56 R HN 0.430 nan 8.270 nan 0.000 0.466 57 P HA -0.004 nan 4.420 nan 0.000 0.288 57 P C -0.438 176.934 177.300 0.119 0.000 1.291 57 P CA -0.415 62.833 63.100 0.246 0.000 0.766 57 P CB 0.448 32.277 31.700 0.214 0.000 1.242 58 S N -1.441 114.317 115.700 0.096 0.000 2.565 58 S HA 0.461 4.930 4.470 -0.000 0.000 0.274 58 S C 1.013 175.643 174.600 0.049 0.000 1.309 58 S CA 0.617 58.855 58.200 0.062 0.000 1.043 58 S CB -0.757 62.474 63.200 0.052 0.000 0.939 58 S HN 0.830 nan 8.310 nan 0.000 0.504 59 G N 2.064 110.888 108.800 0.041 0.000 2.157 59 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 59 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 59 G C -0.157 174.758 174.900 0.026 0.000 0.979 59 G CA 0.097 45.217 45.100 0.033 0.000 0.650 59 G HN 0.897 nan 8.290 nan 0.000 0.529 60 V N 1.126 121.055 119.914 0.026 0.000 2.459 60 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 60 V C 1.063 177.190 176.094 0.055 0.000 1.029 60 V CA -0.076 62.224 62.300 -0.001 0.000 0.874 60 V CB 1.612 33.421 31.823 -0.023 0.000 0.985 60 V HN 0.642 nan 8.190 nan 0.000 0.438 61 S N 3.307 119.070 115.700 0.106 0.000 2.563 61 S HA 0.008 4.478 4.470 -0.000 0.000 0.284 61 S C 1.217 175.968 174.600 0.252 0.000 1.331 61 S CA 0.039 58.370 58.200 0.218 0.000 1.047 61 S CB 0.202 63.623 63.200 0.369 0.000 0.859 61 S HN 0.959 nan 8.310 nan 0.000 0.514 62 N N 3.823 122.614 118.700 0.151 0.000 2.449 62 N HA 0.030 4.769 4.740 -0.000 0.000 0.191 62 N C 0.961 176.510 175.510 0.066 0.000 1.161 62 N CA 0.224 53.335 53.050 0.102 0.000 0.863 62 N CB -0.191 38.326 38.487 0.050 0.000 0.980 62 N HN 0.585 nan 8.380 nan 0.000 0.458 63 R N -0.690 119.850 120.500 0.066 0.000 2.323 63 R HA 0.134 4.474 4.340 -0.000 0.000 0.198 63 R C -0.509 175.599 176.300 -0.319 0.000 0.988 63 R CA 0.296 56.309 56.100 -0.145 0.000 1.041 63 R CB -0.120 30.030 30.300 -0.250 0.000 0.926 63 R HN 0.191 nan 8.270 nan 0.000 0.476 64 F N 0.419 120.333 119.950 -0.060 0.000 2.427 64 F HA 0.263 4.790 4.527 -0.000 0.000 0.346 64 F C 0.458 176.195 175.800 -0.104 0.000 1.120 64 F CA -0.767 57.174 58.000 -0.098 0.000 1.033 64 F CB 1.698 40.664 39.000 -0.057 0.000 1.126 64 F HN -0.173 nan 8.300 nan 0.000 0.462 65 S N 1.429 117.117 115.700 -0.020 0.000 2.595 65 S HA 0.962 5.432 4.470 -0.000 0.000 0.281 65 S C -0.645 173.886 174.600 -0.115 0.000 1.117 65 S CA -0.836 57.335 58.200 -0.049 0.000 0.873 65 S CB 1.909 65.072 63.200 -0.061 0.000 1.108 65 S HN 0.888 nan 8.310 nan 0.000 0.477 66 G N 0.246 109.005 108.800 -0.069 0.000 2.481 66 G HA2 0.731 4.691 3.960 -0.000 0.000 0.315 66 G HA3 0.731 4.691 3.960 -0.000 0.000 0.315 66 G C -0.681 174.220 174.900 0.002 0.000 1.231 66 G CA -0.475 44.598 45.100 -0.045 0.000 0.968 66 G HN 1.521 nan 8.290 nan 0.000 0.482 67 S N -0.271 115.453 115.700 0.039 0.000 2.705 67 S HA 0.862 5.332 4.470 -0.000 0.000 0.280 67 S C -0.971 173.683 174.600 0.090 0.000 1.174 67 S CA -0.954 57.270 58.200 0.040 0.000 0.823 67 S CB 2.452 65.655 63.200 0.004 0.000 1.162 67 S HN 1.023 nan 8.310 nan 0.000 0.487 68 K N -0.328 120.110 120.400 0.064 0.000 2.578 68 K HA 0.643 4.963 4.320 -0.000 0.000 0.269 68 K C -2.028 174.597 176.600 0.042 0.000 0.941 68 K CA -0.323 56.010 56.287 0.076 0.000 0.847 68 K CB 1.975 34.526 32.500 0.085 0.000 1.397 68 K HN 0.764 nan 8.250 nan 0.000 0.422 69 S N 2.011 117.735 115.700 0.041 0.000 2.614 69 S HA 0.669 5.139 4.470 -0.000 0.000 0.275 69 S C -0.004 174.609 174.600 0.022 0.000 1.161 69 S CA 0.589 58.803 58.200 0.023 0.000 0.969 69 S CB 0.987 64.198 63.200 0.018 0.000 1.059 69 S HN 1.277 nan 8.310 nan 0.000 0.482 70 G N 5.053 113.859 108.800 0.011 0.000 2.574 70 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.286 70 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.286 70 G C 0.209 175.118 174.900 0.015 0.000 1.212 70 G CA 0.706 45.811 45.100 0.008 0.000 0.979 70 G HN 1.363 nan 8.290 nan 0.000 0.557 71 N N 0.038 118.750 118.700 0.019 0.000 2.313 71 N HA 0.354 5.094 4.740 -0.000 0.000 0.207 71 N C 0.240 175.775 175.510 0.042 0.000 1.141 71 N CA 1.026 54.091 53.050 0.026 0.000 0.830 71 N CB 0.635 39.135 38.487 0.021 0.000 1.008 71 N HN 0.574 nan 8.380 nan 0.000 0.481 72 T N 0.145 114.731 114.554 0.053 0.000 2.847 72 T HA 0.693 5.043 4.350 -0.000 0.000 0.291 72 T C -0.441 174.326 174.700 0.111 0.000 0.998 72 T CA -0.736 61.411 62.100 0.078 0.000 0.967 72 T CB 1.439 70.348 68.868 0.069 0.000 0.954 72 T HN 0.346 nan 8.240 nan 0.000 0.441 73 A N 2.792 125.710 122.820 0.163 0.000 2.279 73 A HA 0.869 5.189 4.320 -0.000 0.000 0.303 73 A C 0.019 177.834 177.584 0.385 0.000 1.108 73 A CA -0.564 51.631 52.037 0.263 0.000 0.830 73 A CB 0.738 19.912 19.000 0.291 0.000 1.106 73 A HN 0.692 nan 8.150 nan 0.000 0.493 74 S N -0.383 115.524 115.700 0.345 0.000 2.548 74 S HA 0.524 4.993 4.470 -0.000 0.000 0.276 74 S C -1.293 173.172 174.600 -0.225 0.000 1.129 74 S CA -0.403 57.872 58.200 0.125 0.000 0.931 74 S CB 1.402 64.609 63.200 0.012 0.000 1.068 74 S HN 0.802 nan 8.310 nan 0.000 0.480 75 L N 3.067 123.794 121.223 -0.827 0.000 2.296 75 L HA 0.690 5.030 4.340 -0.000 0.000 0.286 75 L C -0.519 176.005 176.870 -0.576 0.000 1.023 75 L CA 0.396 54.594 54.840 -1.070 0.000 0.812 75 L CB 1.382 42.304 42.059 -1.893 0.000 1.223 75 L HN 0.614 nan 8.230 nan 0.000 0.421 76 T N 6.449 120.768 114.554 -0.391 0.000 2.797 76 T HA 0.605 4.955 4.350 -0.000 0.000 0.279 76 T C -0.266 174.228 174.700 -0.344 0.000 0.991 76 T CA -0.119 61.799 62.100 -0.304 0.000 0.979 76 T CB 0.869 69.613 68.868 -0.206 0.000 0.943 76 T HN 0.424 nan 8.240 nan 0.000 0.444 77 I N 3.360 123.700 120.570 -0.383 0.000 2.382 77 I HA 0.345 4.514 4.170 -0.000 0.000 0.285 77 I C 0.605 176.505 176.117 -0.362 0.000 1.007 77 I CA -0.685 60.305 61.300 -0.517 0.000 1.142 77 I CB 1.390 39.036 38.000 -0.589 0.000 1.289 77 I HN 0.622 nan 8.210 nan 0.000 0.453 78 S N 3.562 119.059 115.700 -0.338 0.000 2.687 78 S HA 0.680 5.150 4.470 -0.000 0.000 0.283 78 S C 0.935 175.410 174.600 -0.209 0.000 1.170 78 S CA -0.022 58.044 58.200 -0.222 0.000 1.008 78 S CB 1.647 64.748 63.200 -0.165 0.000 1.026 78 S HN 1.130 nan 8.310 nan 0.000 0.541 79 G N 0.178 108.894 108.800 -0.139 0.000 2.356 79 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.296 79 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.296 79 G C -0.164 174.667 174.900 -0.114 0.000 1.022 79 G CA 0.253 45.289 45.100 -0.106 0.000 0.961 79 G HN 1.153 nan 8.290 nan 0.000 0.510 80 L N -0.032 121.114 121.223 -0.127 0.000 2.601 80 L HA 0.353 4.693 4.340 -0.000 0.000 0.277 80 L C 0.606 177.439 176.870 -0.061 0.000 1.219 80 L CA 0.881 55.653 54.840 -0.114 0.000 0.915 80 L CB 0.370 42.366 42.059 -0.105 0.000 1.160 80 L HN 0.545 nan 8.230 nan 0.000 0.494 81 Q N 3.673 123.456 119.800 -0.030 0.000 2.458 81 Q HA 0.592 4.932 4.340 -0.000 0.000 0.282 81 Q C 0.930 176.941 176.000 0.019 0.000 1.106 81 Q CA -0.375 55.426 55.803 -0.004 0.000 0.814 81 Q CB 1.415 30.162 28.738 0.014 0.000 1.425 81 Q HN 0.721 nan 8.270 nan 0.000 0.437 82 A N 0.998 123.819 122.820 0.001 0.000 1.927 82 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 82 A C 1.742 179.349 177.584 0.038 0.000 1.185 82 A CA 2.303 54.337 52.037 -0.005 0.000 0.639 82 A CB -1.326 17.656 19.000 -0.030 0.000 0.820 82 A HN 0.908 nan 8.150 nan 0.000 0.451 83 G N -1.476 107.361 108.800 0.061 0.000 2.776 83 G HA2 0.046 4.006 3.960 -0.000 0.000 0.209 83 G HA3 0.046 4.006 3.960 -0.000 0.000 0.209 83 G C 0.649 175.697 174.900 0.248 0.000 1.145 83 G CA 0.845 46.005 45.100 0.101 0.000 0.791 83 G HN 0.461 nan 8.290 nan 0.000 0.530 84 D N 0.574 121.118 120.400 0.240 0.000 2.348 84 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 84 D C 0.787 177.299 176.300 0.353 0.000 0.998 84 D CA 0.062 54.272 54.000 0.349 0.000 0.873 84 D CB 0.151 41.095 40.800 0.240 0.000 0.925 84 D HN 0.416 nan 8.370 nan 0.000 0.524 85 E N 0.849 121.198 120.200 0.249 0.000 2.606 85 E HA 0.269 4.618 4.350 -0.000 0.000 0.248 85 E C -0.026 176.703 176.600 0.214 0.000 1.005 85 E CA 0.118 56.645 56.400 0.211 0.000 0.946 85 E CB 0.434 30.210 29.700 0.126 0.000 0.928 85 E HN 0.139 nan 8.360 nan 0.000 0.494 86 A N 3.785 126.676 122.820 0.118 0.000 2.456 86 A HA 0.290 4.610 4.320 -0.000 0.000 0.294 86 A C -1.727 175.780 177.584 -0.127 0.000 1.057 86 A CA -1.036 50.916 52.037 -0.142 0.000 0.623 86 A CB 1.156 19.761 19.000 -0.657 0.000 1.338 86 A HN 0.473 nan 8.150 nan 0.000 0.464 87 D N 0.363 120.623 120.400 -0.233 0.000 2.168 87 D HA 0.573 5.213 4.640 -0.000 0.000 0.246 87 D C -1.484 174.581 176.300 -0.393 0.000 1.050 87 D CA 0.576 54.458 54.000 -0.198 0.000 0.857 87 D CB 1.117 41.828 40.800 -0.149 0.000 1.169 87 D HN 0.364 nan 8.370 nan 0.000 0.453 88 Y N 0.961 121.177 120.300 -0.139 0.000 2.352 88 Y HA 0.344 4.894 4.550 -0.000 0.000 0.339 88 Y C -0.467 175.398 175.900 -0.059 0.000 0.992 88 Y CA -0.815 57.324 58.100 0.066 0.000 1.100 88 Y CB 1.247 39.834 38.460 0.212 0.000 1.192 88 Y HN 0.236 nan 8.280 nan 0.000 0.458 89 Y N 1.908 122.485 120.300 0.461 0.000 2.376 89 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 89 Y C 0.283 176.366 175.900 0.305 0.000 0.965 89 Y CA -1.359 56.944 58.100 0.338 0.000 1.078 89 Y CB 1.192 39.785 38.460 0.220 0.000 1.193 89 Y HN 0.774 nan 8.280 nan 0.000 0.452 90 c N 0.900 119.488 118.600 -0.019 0.000 2.422 90 c HA 0.934 5.504 4.570 -0.000 0.000 0.364 90 c C 0.325 174.334 174.090 -0.135 0.000 1.251 90 c CA -0.437 55.523 56.329 -0.615 0.000 2.441 90 c CB 0.568 42.310 42.510 -1.280 0.000 2.393 90 c HN 0.946 nan 8.230 nan 0.000 0.606 91 S N 0.469 116.028 115.700 -0.236 0.000 2.625 91 S HA 0.804 5.273 4.470 -0.000 0.000 0.271 91 S C -0.975 173.451 174.600 -0.290 0.000 1.161 91 S CA -0.229 57.772 58.200 -0.332 0.000 0.820 91 S CB 1.511 64.432 63.200 -0.465 0.000 1.137 91 S HN 1.785 nan 8.310 nan 0.000 0.470 92 S N 0.070 115.541 115.700 -0.381 0.000 2.537 92 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 92 S C -1.348 173.210 174.600 -0.070 0.000 1.142 92 S CA -0.739 57.399 58.200 -0.104 0.000 0.870 92 S CB 0.875 64.063 63.200 -0.020 0.000 1.112 92 S HN 1.104 nan 8.310 nan 0.000 0.466 93 Y N 3.255 123.578 120.300 0.039 0.000 2.757 93 Y HA 0.389 4.939 4.550 -0.000 0.000 0.344 93 Y C 0.506 176.386 175.900 -0.034 0.000 1.263 93 Y CA 1.262 59.370 58.100 0.014 0.000 1.493 93 Y CB 0.467 38.951 38.460 0.040 0.000 1.342 93 Y HN 0.708 nan 8.280 nan 0.000 0.627 94 T N 0.981 115.062 114.554 -0.788 0.000 2.906 94 T HA 0.414 4.764 4.350 -0.000 0.000 0.295 94 T C 0.354 174.294 174.700 -1.268 0.000 1.075 94 T CA -0.279 61.345 62.100 -0.793 0.000 1.005 94 T CB 1.190 69.863 68.868 -0.326 0.000 1.136 94 T HN 0.798 nan 8.240 nan 0.000 0.498 95 S N 0.522 115.785 115.700 -0.729 0.000 2.556 95 S HA 0.181 4.651 4.470 -0.000 0.000 0.216 95 S C 1.242 175.730 174.600 -0.188 0.000 0.970 95 S CA 0.367 58.309 58.200 -0.430 0.000 0.912 95 S CB -0.869 62.303 63.200 -0.045 0.000 0.790 95 S HN 1.146 nan 8.310 nan 0.000 0.504 96 T N 0.188 114.634 114.554 -0.181 0.000 2.889 96 T HA 0.299 4.649 4.350 -0.000 0.000 0.340 96 T C 0.962 175.600 174.700 -0.103 0.000 1.145 96 T CA -0.609 61.431 62.100 -0.099 0.000 0.986 96 T CB 0.345 69.167 68.868 -0.077 0.000 1.461 96 T HN 0.171 nan 8.240 nan 0.000 0.541 97 R N -0.200 120.259 120.500 -0.067 0.000 2.299 97 R HA 0.095 4.434 4.340 -0.000 0.000 0.197 97 R C 0.051 176.314 176.300 -0.061 0.000 0.971 97 R CA 0.212 56.279 56.100 -0.055 0.000 1.030 97 R CB -0.380 29.901 30.300 -0.032 0.000 0.932 97 R HN 0.643 nan 8.270 nan 0.000 0.477 98 T N 2.909 117.417 114.554 -0.078 0.000 2.723 98 T HA 0.132 4.482 4.350 -0.000 0.000 0.297 98 T C -1.815 172.820 174.700 -0.108 0.000 0.925 98 T CA -1.363 60.693 62.100 -0.074 0.000 1.030 98 T CB 1.694 70.521 68.868 -0.069 0.000 0.905 98 T HN 0.156 nan 8.240 nan 0.000 0.502 99 P HA 0.030 nan 4.420 nan 0.000 0.227 99 P C -0.301 177.007 177.300 0.013 0.000 1.161 99 P CA 0.528 63.592 63.100 -0.060 0.000 0.788 99 P CB 0.377 32.072 31.700 -0.008 0.000 0.822 100 Y N -0.877 119.338 120.300 -0.141 0.000 2.521 100 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 100 Y C -1.847 173.943 175.900 -0.182 0.000 1.121 100 Y CA -1.109 56.894 58.100 -0.162 0.000 1.037 100 Y CB 1.833 40.190 38.460 -0.171 0.000 1.330 100 Y HN -0.239 nan 8.280 nan 0.000 0.452 101 V N 6.499 125.914 119.914 -0.832 0.000 2.969 101 V HA 0.548 4.668 4.120 -0.000 0.000 0.304 101 V C -1.854 173.810 176.094 -0.716 0.000 1.192 101 V CA -0.813 61.161 62.300 -0.543 0.000 0.962 101 V CB 1.685 33.357 31.823 -0.251 0.000 1.045 101 V HN 0.680 nan 8.190 nan 0.000 0.428 102 F N 3.703 123.481 119.950 -0.287 0.000 2.377 102 F HA 0.748 5.275 4.527 -0.000 0.000 0.328 102 F C 1.275 177.025 175.800 -0.083 0.000 1.094 102 F CA 0.569 58.460 58.000 -0.183 0.000 1.093 102 F CB 1.710 40.632 39.000 -0.129 0.000 1.214 102 F HN 0.688 nan 8.300 nan 0.000 0.518 103 G N -0.110 108.812 108.800 0.204 0.000 2.616 103 G HA2 0.300 4.260 3.960 -0.000 0.000 0.268 103 G HA3 0.300 4.260 3.960 -0.000 0.000 0.268 103 G C 0.770 175.818 174.900 0.246 0.000 1.213 103 G CA -0.069 45.121 45.100 0.151 0.000 0.926 103 G HN 0.729 nan 8.290 nan 0.000 0.523 104 T N -2.698 111.955 114.554 0.165 0.000 3.085 104 T HA 0.402 4.751 4.350 -0.000 0.000 0.263 104 T C 1.220 176.015 174.700 0.158 0.000 1.127 104 T CA 0.853 63.050 62.100 0.163 0.000 1.103 104 T CB -0.379 68.547 68.868 0.098 0.000 0.921 104 T HN 2.239 nan 8.240 nan 0.000 0.510 105 G N 0.002 108.833 108.800 0.052 0.000 2.788 105 G HA2 0.127 4.087 3.960 -0.000 0.000 0.686 105 G HA3 0.127 4.087 3.960 -0.000 0.000 0.686 105 G C -0.652 174.155 174.900 -0.154 0.000 1.147 105 G CA -0.626 44.262 45.100 -0.355 0.000 0.755 105 G HN 0.489 nan 8.290 nan 0.000 0.634 106 T N 2.039 116.511 114.554 -0.136 0.000 2.879 106 T HA 0.525 4.874 4.350 -0.000 0.000 0.290 106 T C 0.147 174.878 174.700 0.050 0.000 0.993 106 T CA -0.650 61.462 62.100 0.021 0.000 0.975 106 T CB 1.766 70.702 68.868 0.114 0.000 0.981 106 T HN 0.708 nan 8.240 nan 0.000 0.439 107 K N 3.068 123.503 120.400 0.058 0.000 2.276 107 K HA 0.478 4.798 4.320 -0.000 0.000 0.285 107 K C -0.518 176.167 176.600 0.142 0.000 1.062 107 K CA -0.476 55.870 56.287 0.099 0.000 0.918 107 K CB 0.536 33.088 32.500 0.087 0.000 1.055 107 K HN 0.331 nan 8.250 nan 0.000 0.477 108 V N 4.651 124.690 119.914 0.209 0.000 2.432 108 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 108 V C 0.059 176.251 176.094 0.163 0.000 1.046 108 V CA -0.236 62.170 62.300 0.177 0.000 0.945 108 V CB 1.030 32.997 31.823 0.239 0.000 0.992 108 V HN 0.811 nan 8.190 nan 0.000 0.471 109 E N 5.226 125.508 120.200 0.138 0.000 2.179 109 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 109 E C -1.179 175.490 176.600 0.114 0.000 0.945 109 E CA -0.833 55.666 56.400 0.164 0.000 0.792 109 E CB 1.343 31.169 29.700 0.210 0.000 1.125 109 E HN 0.456 nan 8.360 nan 0.000 0.397 110 I N 3.899 124.515 120.570 0.076 0.000 2.331 110 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 110 I C 0.049 176.120 176.117 -0.076 0.000 0.998 110 I CA -0.561 60.732 61.300 -0.011 0.000 1.267 110 I CB 1.082 39.042 38.000 -0.066 0.000 1.386 110 I HN 0.533 nan 8.210 nan 0.000 0.476 111 K N 7.014 127.381 120.400 -0.054 0.000 2.258 111 K HA 0.480 4.800 4.320 -0.000 0.000 0.284 111 K C 0.009 176.461 176.600 -0.246 0.000 1.051 111 K CA -0.502 55.736 56.287 -0.081 0.000 0.923 111 K CB 1.335 33.881 32.500 0.077 0.000 1.046 111 K HN 0.614 nan 8.250 nan 0.000 0.474 112 R N -0.318 119.857 120.500 -0.542 0.000 2.950 112 R HA 0.391 4.731 4.340 -0.000 0.000 0.253 112 R C -0.505 175.746 176.300 -0.082 0.000 1.168 112 R CA -1.012 54.888 56.100 -0.333 0.000 1.014 112 R CB 0.288 30.332 30.300 -0.427 0.000 1.228 112 R HN 0.529 nan 8.270 nan 0.000 0.487 113 T N -0.980 113.577 114.554 0.004 0.000 2.937 113 T HA 0.134 4.484 4.350 -0.000 0.000 0.316 113 T C 0.701 175.537 174.700 0.227 0.000 1.079 113 T CA -0.761 61.401 62.100 0.104 0.000 1.131 113 T CB 0.580 69.489 68.868 0.067 0.000 1.000 113 T HN 0.312 nan 8.240 nan 0.000 0.549 114 V N 2.130 122.196 119.914 0.253 0.000 2.694 114 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 114 V C 0.818 177.067 176.094 0.259 0.000 1.054 114 V CA 0.387 62.869 62.300 0.303 0.000 1.161 114 V CB -0.210 31.735 31.823 0.203 0.000 0.916 114 V HN 1.262 nan 8.190 nan 0.000 0.490 115 A N 4.640 127.653 122.820 0.321 0.000 2.353 115 A HA 0.815 5.135 4.320 -0.000 0.000 0.299 115 A C 0.006 177.698 177.584 0.180 0.000 1.089 115 A CA -0.185 51.984 52.037 0.220 0.000 0.736 115 A CB 1.212 20.334 19.000 0.204 0.000 1.195 115 A HN 1.348 nan 8.150 nan 0.000 0.447 116 A N 4.425 127.308 122.820 0.104 0.000 2.462 116 A HA 0.651 4.971 4.320 -0.000 0.000 0.243 116 A C -2.096 175.462 177.584 -0.044 0.000 1.076 116 A CA -1.058 50.976 52.037 -0.006 0.000 0.773 116 A CB -0.357 18.657 19.000 0.023 0.000 1.010 116 A HN 0.618 nan 8.150 nan 0.000 0.493 117 P HA 0.179 nan 4.420 nan 0.000 0.274 117 P C -0.597 176.691 177.300 -0.019 0.000 1.231 117 P CA -0.162 62.935 63.100 -0.005 0.000 0.790 117 P CB 0.852 32.434 31.700 -0.197 0.000 0.951 118 S N 0.722 116.451 115.700 0.048 0.000 2.475 118 S HA 0.342 4.812 4.470 -0.000 0.000 0.281 118 S C 0.168 174.672 174.600 -0.159 0.000 1.198 118 S CA -0.639 57.509 58.200 -0.086 0.000 1.063 118 S CB 0.643 63.848 63.200 0.008 0.000 0.972 118 S HN 0.206 nan 8.310 nan 0.000 0.486 119 V N 4.272 123.948 119.914 -0.396 0.000 2.435 119 V HA 0.572 4.692 4.120 -0.000 0.000 0.290 119 V C -0.805 174.947 176.094 -0.570 0.000 1.030 119 V CA -0.547 61.577 62.300 -0.292 0.000 0.881 119 V CB 0.564 32.251 31.823 -0.227 0.000 0.983 119 V HN 0.786 nan 8.190 nan 0.000 0.445 120 F N 4.123 124.003 119.950 -0.116 0.000 2.565 120 F HA 0.649 5.176 4.527 -0.000 0.000 0.313 120 F C -0.165 175.396 175.800 -0.398 0.000 1.091 120 F CA -0.619 57.215 58.000 -0.276 0.000 0.915 120 F CB 1.995 40.789 39.000 -0.342 0.000 1.208 120 F HN 0.305 nan 8.300 nan 0.000 0.453 121 I N 2.637 123.047 120.570 -0.267 0.000 2.530 121 I HA 0.553 4.723 4.170 -0.000 0.000 0.297 121 I C -1.696 174.207 176.117 -0.358 0.000 1.011 121 I CA -0.761 60.456 61.300 -0.139 0.000 1.107 121 I CB 1.409 39.497 38.000 0.148 0.000 1.285 121 I HN 0.443 nan 8.210 nan 0.000 0.436 122 F N 7.797 127.871 119.950 0.205 0.000 2.499 122 F HA 0.512 5.039 4.527 -0.000 0.000 0.333 122 F C -2.143 173.571 175.800 -0.143 0.000 1.138 122 F CA -2.289 55.717 58.000 0.010 0.000 0.945 122 F CB 1.276 40.292 39.000 0.027 0.000 1.181 122 F HN 0.251 nan 8.300 nan 0.000 0.435 123 P HA 0.212 nan 4.420 nan 0.000 0.272 123 P C -2.662 174.469 177.300 -0.281 0.000 1.240 123 P CA -1.375 61.307 63.100 -0.696 0.000 0.791 123 P CB 0.157 31.210 31.700 -1.077 0.000 0.978 124 P HA 0.076 nan 4.420 nan 0.000 0.274 124 P C 0.015 177.190 177.300 -0.209 0.000 1.231 124 P CA -0.120 62.797 63.100 -0.304 0.000 0.790 124 P CB 0.137 31.518 31.700 -0.531 0.000 0.951 125 S N 0.468 116.079 115.700 -0.149 0.000 2.576 125 S HA 0.089 4.559 4.470 -0.000 0.000 0.276 125 S C 0.750 175.303 174.600 -0.079 0.000 1.339 125 S CA -0.351 57.791 58.200 -0.097 0.000 1.039 125 S CB 0.259 63.410 63.200 -0.081 0.000 0.902 125 S HN 0.337 nan 8.310 nan 0.000 0.516 126 D N 1.203 121.579 120.400 -0.040 0.000 2.149 126 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 126 D C 1.718 178.005 176.300 -0.022 0.000 0.990 126 D CA 1.664 55.656 54.000 -0.014 0.000 0.839 126 D CB -0.355 40.448 40.800 0.004 0.000 0.948 126 D HN 0.917 nan 8.370 nan 0.000 0.460 127 E N 0.734 120.916 120.200 -0.031 0.000 2.058 127 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 127 E C 2.042 178.620 176.600 -0.038 0.000 0.997 127 E CA 1.196 57.578 56.400 -0.030 0.000 0.801 127 E CB -0.041 29.638 29.700 -0.034 0.000 0.746 127 E HN 0.244 nan 8.360 nan 0.000 0.450 128 Q N 0.151 119.917 119.800 -0.056 0.000 2.167 128 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 128 Q C 2.351 178.316 176.000 -0.059 0.000 0.970 128 Q CA 1.024 56.788 55.803 -0.064 0.000 0.855 128 Q CB -0.001 28.682 28.738 -0.091 0.000 0.911 128 Q HN 0.406 nan 8.270 nan 0.000 0.438 129 L N 0.395 121.583 121.223 -0.058 0.000 2.056 129 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 129 L C 2.468 179.338 176.870 -0.001 0.000 1.078 129 L CA 1.241 56.064 54.840 -0.028 0.000 0.749 129 L CB -0.360 41.699 42.059 -0.000 0.000 0.901 129 L HN 0.134 nan 8.230 nan 0.000 0.433 130 K N 0.194 120.592 120.400 -0.004 0.000 2.059 130 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 130 K C 1.917 178.516 176.600 -0.001 0.000 1.050 130 K CA 2.006 58.294 56.287 0.001 0.000 0.927 130 K CB -0.327 32.172 32.500 -0.003 0.000 0.714 130 K HN 0.383 nan 8.250 nan 0.000 0.447 131 S N -0.746 114.947 115.700 -0.011 0.000 2.671 131 S HA 0.194 4.663 4.470 -0.000 0.000 0.220 131 S C 1.070 175.664 174.600 -0.009 0.000 0.951 131 S CA 0.207 58.401 58.200 -0.011 0.000 0.932 131 S CB 0.604 63.794 63.200 -0.017 0.000 0.777 131 S HN 0.506 nan 8.310 nan 0.000 0.508 132 G N 0.164 108.961 108.800 -0.004 0.000 2.134 132 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 132 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 132 G C -0.010 174.890 174.900 -0.000 0.000 0.993 132 G CA -0.054 45.049 45.100 0.005 0.000 0.669 132 G HN 0.651 nan 8.290 nan 0.000 0.519 133 T N -0.463 114.076 114.554 -0.024 0.000 2.923 133 T HA 0.762 5.111 4.350 -0.000 0.000 0.311 133 T C -0.388 174.250 174.700 -0.104 0.000 1.183 133 T CA 0.226 62.300 62.100 -0.043 0.000 1.020 133 T CB 2.109 70.950 68.868 -0.045 0.000 1.165 133 T HN 1.557 nan 8.240 nan 0.000 0.482 134 A N 1.804 124.536 122.820 -0.147 0.000 2.291 134 A HA 0.736 5.056 4.320 -0.000 0.000 0.311 134 A C -0.125 177.302 177.584 -0.262 0.000 1.224 134 A CA -0.657 51.187 52.037 -0.321 0.000 0.821 134 A CB 0.714 19.366 19.000 -0.580 0.000 1.172 134 A HN 0.649 nan 8.150 nan 0.000 0.494 135 S N 1.269 116.826 115.700 -0.238 0.000 2.442 135 S HA 0.542 5.012 4.470 -0.000 0.000 0.297 135 S C -0.139 174.347 174.600 -0.189 0.000 1.131 135 S CA -0.467 57.623 58.200 -0.184 0.000 1.092 135 S CB 1.194 64.322 63.200 -0.120 0.000 0.998 135 S HN 0.595 nan 8.310 nan 0.000 0.478 136 V N 3.761 123.554 119.914 -0.202 0.000 2.459 136 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 136 V C -0.297 175.835 176.094 0.064 0.000 1.029 136 V CA -0.747 61.505 62.300 -0.081 0.000 0.874 136 V CB 1.532 33.266 31.823 -0.149 0.000 0.985 136 V HN 0.623 nan 8.190 nan 0.000 0.438 137 V N 3.604 123.732 119.914 0.356 0.000 2.448 137 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 137 V C -0.272 176.227 176.094 0.676 0.000 1.025 137 V CA -0.431 62.169 62.300 0.500 0.000 0.859 137 V CB 1.760 33.812 31.823 0.383 0.000 0.988 137 V HN 1.048 nan 8.190 nan 0.000 0.431 138 c N 6.868 125.849 118.600 0.635 0.000 2.379 138 c HA 0.799 5.368 4.570 -0.000 0.000 0.323 138 c C -0.521 173.753 174.090 0.308 0.000 1.262 138 c CA -0.636 55.891 56.329 0.331 0.000 1.581 138 c CB 0.651 43.148 42.510 -0.022 0.000 2.221 138 c HN 0.860 nan 8.230 nan 0.000 0.497 139 L N 6.658 128.062 121.223 0.302 0.000 2.296 139 L HA 0.727 5.067 4.340 -0.000 0.000 0.286 139 L C -1.175 175.859 176.870 0.273 0.000 1.023 139 L CA -0.075 54.965 54.840 0.333 0.000 0.812 139 L CB 1.218 43.546 42.059 0.447 0.000 1.223 139 L HN 0.579 nan 8.230 nan 0.000 0.421 140 L N 5.884 127.262 121.223 0.259 0.000 2.264 140 L HA 0.466 4.805 4.340 -0.000 0.000 0.287 140 L C 0.068 177.202 176.870 0.441 0.000 1.039 140 L CA 0.134 55.129 54.840 0.259 0.000 0.829 140 L CB 0.687 42.824 42.059 0.130 0.000 1.211 140 L HN 0.642 nan 8.230 nan 0.000 0.427 141 N N 3.629 122.560 118.700 0.385 0.000 2.419 141 N HA 0.167 4.906 4.740 -0.000 0.000 0.277 141 N C -0.646 175.027 175.510 0.270 0.000 1.006 141 N CA -0.325 52.919 53.050 0.323 0.000 0.923 141 N CB 0.719 39.426 38.487 0.367 0.000 1.140 141 N HN 0.511 nan 8.380 nan 0.000 0.488 142 N N 2.204 120.973 118.700 0.115 0.000 2.681 142 N HA -0.211 4.529 4.740 -0.000 0.000 0.259 142 N C -1.355 174.207 175.510 0.087 0.000 1.066 142 N CA 0.937 54.004 53.050 0.028 0.000 0.717 142 N CB -1.571 36.955 38.487 0.065 0.000 0.885 142 N HN 0.503 nan 8.380 nan 0.000 0.547 143 F N -1.511 118.488 119.950 0.082 0.000 2.593 143 F HA 0.837 5.364 4.527 -0.001 0.000 0.320 143 F C -0.479 175.486 175.800 0.275 0.000 1.060 143 F CA -1.346 56.673 58.000 0.031 0.000 0.940 143 F CB 1.488 40.312 39.000 -0.293 0.000 1.268 143 F HN 0.025 nan 8.300 nan 0.000 0.475 144 Y N 2.188 122.740 120.300 0.420 0.000 2.519 144 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 144 Y C -2.888 173.329 175.900 0.528 0.000 1.089 144 Y CA -2.324 56.049 58.100 0.454 0.000 1.025 144 Y CB 2.583 41.191 38.460 0.246 0.000 1.318 144 Y HN 0.475 nan 8.280 nan 0.000 0.452 145 P HA 0.199 nan 4.420 nan 0.000 0.307 145 P C 0.115 177.376 177.300 -0.065 0.000 1.306 145 P CA -0.009 62.479 63.100 -1.021 0.000 0.742 145 P CB 1.021 32.228 31.700 -0.823 0.000 1.349 146 R N -0.616 119.734 120.500 -0.250 0.000 2.161 146 R HA -0.007 4.333 4.340 -0.000 0.000 0.213 146 R C 0.954 177.283 176.300 0.048 0.000 1.055 146 R CA 0.485 56.436 56.100 -0.248 0.000 0.996 146 R CB -0.017 29.815 30.300 -0.779 0.000 0.901 146 R HN 0.448 nan 8.270 nan 0.000 0.456 147 E N 1.096 121.266 120.200 -0.051 0.000 2.344 147 E HA 0.210 4.560 4.350 -0.000 0.000 0.270 147 E C -1.489 175.090 176.600 -0.035 0.000 1.021 147 E CA 0.309 56.674 56.400 -0.058 0.000 0.887 147 E CB 1.254 30.884 29.700 -0.117 0.000 0.997 147 E HN 0.344 nan 8.360 nan 0.000 0.429 148 A N 4.425 127.224 122.820 -0.034 0.000 2.599 148 A HA 0.645 4.964 4.320 -0.000 0.000 0.290 148 A C -1.395 176.144 177.584 -0.075 0.000 1.101 148 A CA -0.837 51.149 52.037 -0.085 0.000 0.674 148 A CB 1.548 20.409 19.000 -0.232 0.000 1.277 148 A HN 0.463 nan 8.150 nan 0.000 0.419 149 K N 0.403 120.751 120.400 -0.088 0.000 2.427 149 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 149 K C -1.503 175.047 176.600 -0.084 0.000 0.931 149 K CA -0.493 55.756 56.287 -0.063 0.000 0.793 149 K CB 2.127 34.595 32.500 -0.053 0.000 1.211 149 K HN 0.535 nan 8.250 nan 0.000 0.426 150 V N 2.556 122.432 119.914 -0.063 0.000 2.540 150 V HA 0.434 4.554 4.120 -0.000 0.000 0.302 150 V C -0.537 175.503 176.094 -0.090 0.000 1.035 150 V CA -0.863 61.369 62.300 -0.113 0.000 0.873 150 V CB 1.920 33.681 31.823 -0.103 0.000 0.992 150 V HN 0.614 nan 8.190 nan 0.000 0.428 151 Q N 2.514 122.213 119.800 -0.167 0.000 2.347 151 Q HA 0.456 4.796 4.340 -0.000 0.000 0.271 151 Q C -1.795 174.100 176.000 -0.176 0.000 1.064 151 Q CA -0.565 55.190 55.803 -0.080 0.000 0.800 151 Q CB 3.070 31.787 28.738 -0.035 0.000 1.304 151 Q HN 0.726 nan 8.270 nan 0.000 0.438 152 W N 1.977 123.282 121.300 0.007 0.000 2.433 152 W HA 0.425 5.085 4.660 -0.000 0.000 0.315 152 W C -0.118 176.388 176.519 -0.022 0.000 1.087 152 W CA -0.351 57.002 57.345 0.012 0.000 1.205 152 W CB 1.200 30.686 29.460 0.044 0.000 1.288 152 W HN 0.216 nan 8.180 nan 0.000 0.504 153 K N 2.258 122.768 120.400 0.184 0.000 2.345 153 K HA 0.629 4.949 4.320 -0.000 0.000 0.255 153 K C -1.263 175.330 176.600 -0.012 0.000 0.934 153 K CA -0.966 55.351 56.287 0.050 0.000 0.801 153 K CB 2.286 34.773 32.500 -0.022 0.000 1.137 153 K HN 0.139 nan 8.250 nan 0.000 0.424 154 V N 3.008 122.841 119.914 -0.135 0.000 2.409 154 V HA 0.105 4.225 4.120 -0.000 0.000 0.291 154 V C -0.365 175.515 176.094 -0.355 0.000 1.020 154 V CA -0.776 61.295 62.300 -0.383 0.000 0.848 154 V CB 1.333 32.861 31.823 -0.491 0.000 0.990 154 V HN 0.855 nan 8.190 nan 0.000 0.430 155 D N 4.271 124.471 120.400 -0.334 0.000 2.704 155 D HA -0.219 4.421 4.640 -0.000 0.000 0.232 155 D C 0.957 177.180 176.300 -0.128 0.000 1.183 155 D CA 1.311 55.202 54.000 -0.181 0.000 0.647 155 D CB -0.808 39.940 40.800 -0.087 0.000 1.013 155 D HN 0.923 nan 8.370 nan 0.000 0.415 156 N N -1.981 116.644 118.700 -0.124 0.000 2.714 156 N HA -0.259 4.480 4.740 -0.000 0.000 0.250 156 N C -0.683 174.785 175.510 -0.070 0.000 1.117 156 N CA 1.250 54.251 53.050 -0.082 0.000 0.719 156 N CB -0.771 37.678 38.487 -0.064 0.000 1.081 156 N HN 0.573 nan 8.380 nan 0.000 0.557 157 A N 0.210 122.977 122.820 -0.090 0.000 2.271 157 A HA 0.604 4.924 4.320 -0.000 0.000 0.317 157 A C 0.011 177.569 177.584 -0.044 0.000 1.245 157 A CA -0.615 51.380 52.037 -0.070 0.000 0.857 157 A CB 0.812 19.753 19.000 -0.099 0.000 1.175 157 A HN 0.328 nan 8.150 nan 0.000 0.512 158 L N 2.675 123.887 121.223 -0.018 0.000 2.513 158 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 158 L C 0.328 177.211 176.870 0.022 0.000 1.187 158 L CA 0.800 55.648 54.840 0.012 0.000 0.895 158 L CB 0.231 42.295 42.059 0.008 0.000 1.147 158 L HN 0.691 nan 8.230 nan 0.000 0.483 159 Q N 2.961 122.798 119.800 0.063 0.000 2.260 159 Q HA 0.429 4.769 4.340 -0.000 0.000 0.238 159 Q C -0.550 175.488 176.000 0.063 0.000 0.948 159 Q CA -0.302 55.536 55.803 0.059 0.000 0.895 159 Q CB 1.605 30.398 28.738 0.091 0.000 1.218 159 Q HN 0.666 nan 8.270 nan 0.000 0.470 160 S N -1.182 114.542 115.700 0.041 0.000 2.619 160 S HA 0.531 5.001 4.470 -0.000 0.000 0.280 160 S C 0.280 174.897 174.600 0.029 0.000 1.150 160 S CA 0.385 58.608 58.200 0.039 0.000 0.978 160 S CB 0.820 64.036 63.200 0.027 0.000 1.041 160 S HN 0.877 nan 8.310 nan 0.000 0.485 161 G N 3.974 112.795 108.800 0.034 0.000 2.184 161 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 161 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 161 G C 0.140 175.046 174.900 0.010 0.000 0.975 161 G CA 0.597 45.711 45.100 0.023 0.000 0.642 161 G HN 1.143 nan 8.290 nan 0.000 0.536 162 N N 0.012 118.711 118.700 -0.002 0.000 2.338 162 N HA 0.361 5.101 4.740 -0.000 0.000 0.251 162 N C 0.169 175.636 175.510 -0.073 0.000 1.199 162 N CA 0.499 53.529 53.050 -0.034 0.000 0.879 162 N CB 0.328 38.787 38.487 -0.046 0.000 1.159 162 N HN 0.896 nan 8.380 nan 0.000 0.514 163 S N -0.898 114.787 115.700 -0.024 0.000 2.536 163 S HA 0.585 5.055 4.470 -0.000 0.000 0.287 163 S C -0.889 173.745 174.600 0.057 0.000 1.101 163 S CA -0.710 57.484 58.200 -0.010 0.000 0.950 163 S CB 2.473 65.726 63.200 0.089 0.000 1.056 163 S HN 0.143 nan 8.310 nan 0.000 0.481 164 Q N 0.827 120.670 119.800 0.072 0.000 2.359 164 Q HA 0.527 4.867 4.340 -0.000 0.000 0.274 164 Q C -1.521 174.548 176.000 0.117 0.000 1.074 164 Q CA -0.665 55.185 55.803 0.079 0.000 0.810 164 Q CB 2.420 31.187 28.738 0.048 0.000 1.342 164 Q HN 0.739 nan 8.270 nan 0.000 0.427 165 E N 0.460 120.727 120.200 0.112 0.000 2.244 165 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 165 E C -1.398 175.265 176.600 0.106 0.000 0.914 165 E CA -0.416 56.061 56.400 0.128 0.000 0.794 165 E CB 2.298 32.076 29.700 0.130 0.000 1.210 165 E HN 0.301 nan 8.360 nan 0.000 0.414 166 S N 1.231 117.002 115.700 0.118 0.000 2.557 166 S HA 0.590 5.060 4.470 -0.000 0.000 0.291 166 S C -1.561 173.114 174.600 0.124 0.000 1.116 166 S CA -0.711 57.551 58.200 0.103 0.000 0.992 166 S CB 1.167 64.419 63.200 0.087 0.000 1.028 166 S HN 0.273 nan 8.310 nan 0.000 0.484 167 V N 4.996 124.980 119.914 0.117 0.000 2.513 167 V HA 0.723 4.843 4.120 -0.000 0.000 0.299 167 V C 0.487 176.658 176.094 0.128 0.000 1.035 167 V CA -0.233 62.151 62.300 0.139 0.000 0.889 167 V CB 1.833 33.732 31.823 0.127 0.000 0.988 167 V HN 1.118 nan 8.190 nan 0.000 0.440 168 T N 3.486 118.119 114.554 0.133 0.000 2.788 168 T HA 0.403 4.753 4.350 -0.000 0.000 0.287 168 T C 0.032 174.830 174.700 0.163 0.000 1.007 168 T CA -0.641 61.525 62.100 0.110 0.000 1.005 168 T CB 0.701 69.605 68.868 0.059 0.000 1.012 168 T HN 0.676 nan 8.240 nan 0.000 0.530 169 E N 1.005 121.270 120.200 0.109 0.000 2.383 169 E HA 0.043 4.393 4.350 -0.000 0.000 0.264 169 E C 0.287 176.890 176.600 0.004 0.000 1.050 169 E CA -0.175 56.295 56.400 0.116 0.000 0.896 169 E CB 0.546 30.292 29.700 0.077 0.000 0.982 169 E HN 0.730 nan 8.360 nan 0.000 0.424 170 Q N 1.784 121.535 119.800 -0.082 0.000 2.304 170 Q HA -0.137 4.203 4.340 -0.000 0.000 0.315 170 Q C -0.526 175.319 176.000 -0.258 0.000 1.075 170 Q CA 0.357 55.855 55.803 -0.509 0.000 0.988 170 Q CB 0.340 28.830 28.738 -0.414 0.000 1.146 170 Q HN 0.346 nan 8.270 nan 0.000 0.383 171 D N 1.246 121.474 120.400 -0.287 0.000 2.424 171 D HA -0.041 4.599 4.640 -0.000 0.000 0.244 171 D C 0.816 177.043 176.300 -0.122 0.000 1.134 171 D CA 0.569 54.471 54.000 -0.162 0.000 0.881 171 D CB 0.839 41.548 40.800 -0.151 0.000 1.191 171 D HN 0.576 nan 8.370 nan 0.000 0.445 172 S N 3.126 118.777 115.700 -0.082 0.000 2.561 172 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 172 S C 1.137 175.703 174.600 -0.057 0.000 0.977 172 S CA 0.346 58.510 58.200 -0.059 0.000 0.926 172 S CB 0.034 63.187 63.200 -0.080 0.000 0.769 172 S HN 0.423 nan 8.310 nan 0.000 0.533 173 K N 1.695 122.056 120.400 -0.066 0.000 2.225 173 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 173 K C 1.109 177.670 176.600 -0.064 0.000 1.047 173 K CA 1.218 57.472 56.287 -0.055 0.000 0.970 173 K CB -0.540 31.932 32.500 -0.047 0.000 0.939 173 K HN 0.584 nan 8.250 nan 0.000 0.472 174 D N 0.018 120.371 120.400 -0.079 0.000 2.369 174 D HA 0.067 4.706 4.640 -0.000 0.000 0.211 174 D C -0.165 176.059 176.300 -0.127 0.000 1.077 174 D CA 0.015 53.965 54.000 -0.083 0.000 0.842 174 D CB 0.410 41.175 40.800 -0.058 0.000 0.947 174 D HN -0.052 nan 8.370 nan 0.000 0.509 175 S N -0.825 114.776 115.700 -0.165 0.000 3.476 175 S HA -0.180 4.290 4.470 -0.000 0.000 0.309 175 S C 0.549 174.969 174.600 -0.301 0.000 1.222 175 S CA 1.073 59.126 58.200 -0.246 0.000 0.922 175 S CB -2.585 60.452 63.200 -0.271 0.000 1.023 175 S HN 0.862 nan 8.310 nan 0.000 0.591 176 T N -1.428 112.967 114.554 -0.265 0.000 2.923 176 T HA 0.764 5.114 4.350 -0.000 0.000 0.281 176 T C -0.318 174.057 174.700 -0.542 0.000 0.995 176 T CA -0.650 61.306 62.100 -0.240 0.000 0.985 176 T CB 1.068 69.870 68.868 -0.111 0.000 1.114 176 T HN 0.164 nan 8.240 nan 0.000 0.548 177 Y N -0.633 119.447 120.300 -0.366 0.000 2.549 177 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 177 Y C 0.506 175.932 175.900 -0.791 0.000 1.053 177 Y CA -0.859 56.923 58.100 -0.529 0.000 1.105 177 Y CB 2.507 40.609 38.460 -0.597 0.000 1.258 177 Y HN 0.765 nan 8.280 nan 0.000 0.478 178 S N 1.586 117.152 115.700 -0.223 0.000 2.570 178 S HA 0.718 5.188 4.470 -0.000 0.000 0.286 178 S C -1.888 172.820 174.600 0.179 0.000 1.099 178 S CA -0.673 57.510 58.200 -0.029 0.000 0.913 178 S CB 2.118 65.354 63.200 0.061 0.000 1.085 178 S HN 0.474 nan 8.310 nan 0.000 0.480 179 L N 2.379 123.818 121.223 0.360 0.000 2.408 179 L HA 0.701 5.041 4.340 -0.000 0.000 0.268 179 L C -0.513 176.510 176.870 0.254 0.000 0.986 179 L CA -0.112 54.917 54.840 0.316 0.000 0.820 179 L CB 2.093 44.384 42.059 0.387 0.000 1.303 179 L HN 0.778 nan 8.230 nan 0.000 0.411 180 S N 2.180 118.005 115.700 0.209 0.000 2.525 180 S HA 0.799 5.269 4.470 -0.000 0.000 0.290 180 S C -0.426 174.310 174.600 0.226 0.000 1.152 180 S CA -0.571 57.758 58.200 0.216 0.000 1.072 180 S CB 1.626 64.933 63.200 0.178 0.000 1.027 180 S HN 0.703 nan 8.310 nan 0.000 0.500 181 S N 1.681 117.557 115.700 0.294 0.000 2.502 181 S HA 0.693 5.163 4.470 -0.000 0.000 0.304 181 S C -0.991 173.879 174.600 0.449 0.000 1.097 181 S CA -0.502 57.922 58.200 0.374 0.000 1.045 181 S CB 1.069 64.549 63.200 0.466 0.000 1.019 181 S HN 0.836 nan 8.310 nan 0.000 0.481 182 T N 4.973 119.684 114.554 0.262 0.000 2.809 182 T HA 0.454 4.804 4.350 -0.000 0.000 0.284 182 T C -0.906 173.716 174.700 -0.130 0.000 0.992 182 T CA -0.432 61.725 62.100 0.095 0.000 0.957 182 T CB 1.088 69.989 68.868 0.055 0.000 0.942 182 T HN 0.564 nan 8.240 nan 0.000 0.439 183 L N 3.720 124.661 121.223 -0.471 0.000 2.272 183 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 183 L C -0.387 176.265 176.870 -0.363 0.000 1.032 183 L CA 0.175 54.627 54.840 -0.646 0.000 0.810 183 L CB 1.116 42.347 42.059 -1.379 0.000 1.205 183 L HN 0.588 nan 8.230 nan 0.000 0.422 184 T N 6.456 120.879 114.554 -0.218 0.000 2.779 184 T HA 0.657 5.006 4.350 -0.000 0.000 0.280 184 T C -0.411 174.236 174.700 -0.088 0.000 0.987 184 T CA -0.331 61.687 62.100 -0.137 0.000 0.966 184 T CB 0.938 69.752 68.868 -0.089 0.000 0.933 184 T HN 0.448 nan 8.240 nan 0.000 0.442 185 L N 2.022 123.208 121.223 -0.062 0.000 2.354 185 L HA 0.601 4.941 4.340 -0.000 0.000 0.264 185 L C 0.658 177.539 176.870 0.019 0.000 1.008 185 L CA -1.234 53.611 54.840 0.010 0.000 0.819 185 L CB 2.160 44.271 42.059 0.086 0.000 1.339 185 L HN 0.711 nan 8.230 nan 0.000 0.420 186 S N 0.092 115.820 115.700 0.047 0.000 2.572 186 S HA 0.047 4.517 4.470 -0.000 0.000 0.279 186 S C 0.863 175.516 174.600 0.089 0.000 1.341 186 S CA -0.327 57.903 58.200 0.050 0.000 1.043 186 S CB 1.033 64.264 63.200 0.052 0.000 0.887 186 S HN 0.800 nan 8.310 nan 0.000 0.516 187 K N 1.689 122.134 120.400 0.075 0.000 2.147 187 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 187 K C 2.108 178.797 176.600 0.148 0.000 1.049 187 K CA 1.285 57.644 56.287 0.121 0.000 0.936 187 K CB -0.823 31.724 32.500 0.078 0.000 0.722 187 K HN 0.805 nan 8.250 nan 0.000 0.446 188 A N 1.739 124.618 122.820 0.100 0.000 1.877 188 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 188 A C 1.651 179.297 177.584 0.102 0.000 1.186 188 A CA 2.014 54.100 52.037 0.081 0.000 0.620 188 A CB -0.553 18.479 19.000 0.054 0.000 0.822 188 A HN 0.391 nan 8.150 nan 0.000 0.443 189 D N -1.790 118.694 120.400 0.140 0.000 2.144 189 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 189 D C 1.637 178.135 176.300 0.331 0.000 0.984 189 D CA 1.359 55.484 54.000 0.209 0.000 0.834 189 D CB -0.469 40.456 40.800 0.208 0.000 0.955 189 D HN 0.582 nan 8.370 nan 0.000 0.465 190 Y N 1.902 122.314 120.300 0.187 0.000 2.333 190 Y HA -0.165 4.384 4.550 -0.001 0.000 0.290 190 Y C 1.750 177.788 175.900 0.229 0.000 1.144 190 Y CA 1.219 59.455 58.100 0.227 0.000 1.228 190 Y CB 0.170 38.666 38.460 0.060 0.000 0.985 190 Y HN -0.119 nan 8.280 nan 0.000 0.542 191 E N 0.459 120.711 120.200 0.087 0.000 2.358 191 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 191 E C 1.644 178.199 176.600 -0.075 0.000 1.010 191 E CA 1.054 57.439 56.400 -0.024 0.000 0.856 191 E CB -0.181 29.535 29.700 0.027 0.000 0.795 191 E HN 0.685 nan 8.360 nan 0.000 0.504 192 K N 0.097 120.432 120.400 -0.108 0.000 2.365 192 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 192 K C 0.785 177.068 176.600 -0.530 0.000 1.042 192 K CA 0.607 56.695 56.287 -0.331 0.000 0.987 192 K CB 0.195 32.437 32.500 -0.431 0.000 0.779 192 K HN 0.133 nan 8.250 nan 0.000 0.484 193 H N 0.130 119.176 119.070 -0.041 0.000 2.797 193 H HA 0.248 4.804 4.556 -0.000 0.000 0.372 193 H C 0.033 175.283 175.328 -0.129 0.000 1.168 193 H CA -0.719 55.254 56.048 -0.124 0.000 1.163 193 H CB 2.581 32.206 29.762 -0.228 0.000 1.778 193 H HN -0.130 nan 8.280 nan 0.000 0.551 194 K N 0.823 121.189 120.400 -0.056 0.000 2.367 194 K HA 0.171 4.491 4.320 -0.000 0.000 0.198 194 K C -0.326 176.215 176.600 -0.099 0.000 1.132 194 K CA 0.354 56.626 56.287 -0.026 0.000 0.941 194 K CB 0.863 33.352 32.500 -0.019 0.000 1.052 194 K HN 0.215 nan 8.250 nan 0.000 0.507 195 V N 2.927 122.661 119.914 -0.300 0.000 2.350 195 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 195 V C -1.172 174.554 176.094 -0.613 0.000 1.028 195 V CA -0.664 61.441 62.300 -0.326 0.000 0.860 195 V CB 0.469 32.173 31.823 -0.199 0.000 0.990 195 V HN 0.092 nan 8.190 nan 0.000 0.453 196 Y N 3.100 123.151 120.300 -0.415 0.000 2.328 196 Y HA 0.741 5.291 4.550 0.000 0.000 0.337 196 Y C 0.396 176.162 175.900 -0.224 0.000 0.966 196 Y CA -0.462 57.432 58.100 -0.342 0.000 1.136 196 Y CB 1.901 40.018 38.460 -0.572 0.000 1.170 196 Y HN 0.707 nan 8.280 nan 0.000 0.470 197 A N 2.171 125.045 122.820 0.090 0.000 2.393 197 A HA 0.645 4.965 4.320 -0.000 0.000 0.306 197 A C -1.466 176.059 177.584 -0.098 0.000 1.050 197 A CA -0.721 51.308 52.037 -0.013 0.000 0.724 197 A CB 1.061 20.021 19.000 -0.067 0.000 1.248 197 A HN 0.848 nan 8.150 nan 0.000 0.424 198 c N 2.257 120.666 118.600 -0.319 0.000 2.281 198 c HA 0.702 5.272 4.570 -0.000 0.000 0.323 198 c C -0.140 173.713 174.090 -0.396 0.000 1.270 198 c CA -0.320 55.596 56.329 -0.688 0.000 1.559 198 c CB -0.312 41.768 42.510 -0.716 0.000 2.239 198 c HN 0.916 nan 8.230 nan 0.000 0.488 199 E N 4.491 124.476 120.200 -0.357 0.000 2.151 199 E HA 0.651 5.001 4.350 -0.000 0.000 0.275 199 E C -1.456 175.015 176.600 -0.215 0.000 0.936 199 E CA -0.398 55.867 56.400 -0.225 0.000 0.777 199 E CB 1.470 31.078 29.700 -0.153 0.000 1.108 199 E HN 0.608 nan 8.360 nan 0.000 0.401 200 V N 4.174 123.980 119.914 -0.180 0.000 2.483 200 V HA 0.380 4.500 4.120 -0.000 0.000 0.297 200 V C -0.143 175.876 176.094 -0.125 0.000 1.027 200 V CA -0.616 61.584 62.300 -0.167 0.000 0.855 200 V CB 1.755 33.465 31.823 -0.187 0.000 0.995 200 V HN 0.861 nan 8.190 nan 0.000 0.424 201 T N 1.304 115.794 114.554 -0.106 0.000 2.863 201 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 201 T C -0.907 173.762 174.700 -0.051 0.000 1.009 201 T CA -0.569 61.486 62.100 -0.074 0.000 0.989 201 T CB 2.045 70.871 68.868 -0.071 0.000 1.004 201 T HN 0.804 nan 8.240 nan 0.000 0.455 202 H N 1.182 120.162 119.070 -0.151 0.000 3.017 202 H HA 0.288 4.844 4.556 -0.000 0.000 0.346 202 H C 0.278 175.547 175.328 -0.098 0.000 1.286 202 H CA -0.524 55.425 56.048 -0.165 0.000 1.120 202 H CB 2.448 32.073 29.762 -0.228 0.000 1.860 202 H HN 0.813 nan 8.280 nan 0.000 0.542 203 Q N 1.682 121.127 119.800 -0.592 0.000 2.291 203 Q HA -0.055 4.285 4.340 -0.000 0.000 0.206 203 Q C 1.160 177.130 176.000 -0.051 0.000 0.976 203 Q CA 1.666 57.298 55.803 -0.285 0.000 0.875 203 Q CB -0.150 28.404 28.738 -0.306 0.000 0.927 203 Q HN 0.809 nan 8.270 nan 0.000 0.450 204 G N 0.207 109.136 108.800 0.214 0.000 2.813 204 G HA2 0.107 4.067 3.960 -0.000 0.000 0.209 204 G HA3 0.107 4.067 3.960 -0.000 0.000 0.209 204 G C 0.370 175.347 174.900 0.128 0.000 1.150 204 G CA -0.180 45.070 45.100 0.251 0.000 0.785 204 G HN 0.174 nan 8.290 nan 0.000 0.535 205 L N 1.079 122.359 121.223 0.094 0.000 2.280 205 L HA 0.308 4.647 4.340 -0.000 0.000 0.287 205 L C 1.123 177.992 176.870 -0.002 0.000 1.023 205 L CA -0.618 54.238 54.840 0.026 0.000 0.819 205 L CB 1.999 44.060 42.059 0.003 0.000 1.212 205 L HN -0.028 nan 8.230 nan 0.000 0.420 206 S N 0.765 116.462 115.700 -0.006 0.000 2.345 206 S HA -0.059 4.411 4.470 -0.000 0.000 0.219 206 S C 0.783 175.369 174.600 -0.023 0.000 1.031 206 S CA 0.894 59.085 58.200 -0.015 0.000 0.984 206 S CB 0.069 63.263 63.200 -0.011 0.000 0.874 206 S HN 0.767 nan 8.310 nan 0.000 0.451 207 S N 2.052 117.736 115.700 -0.026 0.000 2.475 207 S HA 0.602 5.072 4.470 -0.000 0.000 0.298 207 S C -3.124 171.451 174.600 -0.043 0.000 1.119 207 S CA -1.804 56.376 58.200 -0.034 0.000 1.085 207 S CB 1.114 64.294 63.200 -0.033 0.000 1.028 207 S HN -0.030 nan 8.310 nan 0.000 0.489 208 P HA 0.239 nan 4.420 nan 0.000 0.268 208 P C -0.953 176.300 177.300 -0.078 0.000 1.204 208 P CA -0.439 62.621 63.100 -0.067 0.000 0.768 208 P CB 0.425 32.084 31.700 -0.068 0.000 0.842 209 V N 3.884 123.740 119.914 -0.097 0.000 2.407 209 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 209 V C 0.375 176.391 176.094 -0.131 0.000 1.037 209 V CA 0.027 62.261 62.300 -0.110 0.000 0.900 209 V CB 1.295 33.044 31.823 -0.124 0.000 0.983 209 V HN 0.527 nan 8.190 nan 0.000 0.459 210 T N 5.761 120.244 114.554 -0.118 0.000 2.770 210 T HA 0.438 4.787 4.350 -0.000 0.000 0.283 210 T C -0.297 174.333 174.700 -0.118 0.000 0.988 210 T CA -0.774 61.250 62.100 -0.127 0.000 0.957 210 T CB 0.964 69.770 68.868 -0.103 0.000 0.930 210 T HN 0.391 nan 8.240 nan 0.000 0.443 211 K N 2.592 122.912 120.400 -0.134 0.000 2.182 211 K HA 0.742 5.062 4.320 -0.000 0.000 0.262 211 K C -0.119 176.459 176.600 -0.038 0.000 0.957 211 K CA -0.588 55.643 56.287 -0.093 0.000 0.842 211 K CB 1.909 34.336 32.500 -0.121 0.000 1.099 211 K HN 0.816 nan 8.250 nan 0.000 0.438 212 S N 1.081 116.795 115.700 0.024 0.000 2.638 212 S HA 0.835 5.305 4.470 -0.000 0.000 0.274 212 S C -0.877 173.834 174.600 0.185 0.000 1.157 212 S CA -0.963 57.269 58.200 0.053 0.000 0.826 212 S CB 1.267 64.449 63.200 -0.030 0.000 1.139 212 S HN 0.495 nan 8.310 nan 0.000 0.474 213 F N -1.106 118.932 119.950 0.146 0.000 2.645 213 F HA 0.702 5.229 4.527 0.001 0.000 0.310 213 F C -1.382 174.534 175.800 0.193 0.000 1.102 213 F CA -1.123 56.967 58.000 0.150 0.000 0.952 213 F CB 0.968 40.063 39.000 0.159 0.000 1.326 213 F HN 0.612 nan 8.300 nan 0.000 0.456 214 N N 1.581 120.471 118.700 0.316 0.000 2.422 214 N HA 0.310 5.050 4.740 -0.000 0.000 0.266 214 N C -0.967 174.785 175.510 0.403 0.000 1.007 214 N CA -0.993 52.196 53.050 0.230 0.000 0.941 214 N CB 1.318 39.890 38.487 0.141 0.000 1.115 214 N HN 0.638 nan 8.380 nan 0.000 0.492 215 R N 2.289 123.012 120.500 0.373 0.000 2.504 215 R HA 0.061 4.401 4.340 -0.000 0.000 0.291 215 R C 0.950 177.368 176.300 0.196 0.000 0.974 215 R CA 1.365 57.665 56.100 0.334 0.000 1.077 215 R CB -0.166 30.156 30.300 0.037 0.000 0.926 215 R HN 0.857 nan 8.270 nan 0.000 0.407 216 G N 3.027 111.943 108.800 0.195 0.000 3.922 216 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.208 216 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.208 216 G C -0.194 174.774 174.900 0.114 0.000 1.491 216 G CA 0.074 45.248 45.100 0.123 0.000 1.017 216 G HN 0.670 nan 8.290 nan 0.000 0.603 217 E N 0.372 120.645 120.200 0.121 0.000 2.636 217 E HA 0.315 4.665 4.350 -0.000 0.000 0.278 217 E C 0.541 177.194 176.600 0.089 0.000 1.064 217 E CA 0.985 57.446 56.400 0.101 0.000 1.011 217 E CB 0.408 30.175 29.700 0.112 0.000 1.029 217 E HN 0.817 nan 8.360 nan 0.000 0.463 218 C N 0.000 119.341 119.300 0.069 0.000 2.653 218 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 218 C CA 0.000 59.051 59.018 0.055 0.000 1.963 218 C CB 0.000 27.766 27.740 0.044 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568