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 2x5a_1_L DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.321 122.882 120.570 -0.016 0.000 2.330 3 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 3 I C 0.298 176.379 176.117 -0.059 0.000 1.001 3 I CA -0.755 60.526 61.300 -0.032 0.000 1.193 3 I CB 1.546 39.512 38.000 -0.056 0.000 1.345 3 I HN 0.448 nan 8.210 nan 0.000 0.461 4 K N 6.028 126.391 120.400 -0.061 0.000 2.268 4 K HA 0.327 4.647 4.320 -0.000 0.000 0.276 4 K C -0.678 175.668 176.600 -0.424 0.000 1.080 4 K CA -0.388 55.777 56.287 -0.203 0.000 0.910 4 K CB 0.585 33.036 32.500 -0.082 0.000 1.163 4 K HN 0.558 nan 8.250 nan 0.000 0.465 5 N N 1.986 120.391 118.700 -0.492 0.000 2.518 5 N HA 0.242 4.982 4.740 -0.000 0.000 0.283 5 N C -0.129 175.001 175.510 -0.633 0.000 1.119 5 N CA -0.213 52.533 53.050 -0.507 0.000 0.983 5 N CB 0.677 38.567 38.487 -0.994 0.000 1.139 5 N HN 0.379 nan 8.380 nan 0.000 0.465 6 F N -0.901 119.131 119.950 0.137 0.000 2.347 6 F HA 0.147 4.674 4.527 -0.000 0.000 0.266 6 F C 1.230 176.970 175.800 -0.101 0.000 0.884 6 F CA -0.222 57.807 58.000 0.048 0.000 1.123 6 F CB 0.192 39.188 39.000 -0.006 0.000 1.098 6 F HN 0.261 nan 8.300 nan 0.000 0.803 7 T N 2.843 117.267 114.554 -0.216 0.000 4.099 7 T HA 0.308 4.658 4.350 -0.000 0.000 0.223 7 T C -0.864 173.163 174.700 -1.120 0.000 0.968 7 T CA 0.508 62.270 62.100 -0.564 0.000 0.966 7 T CB -1.381 67.184 68.868 -0.504 0.000 1.328 7 T HN -0.094 nan 8.240 nan 0.000 0.783 8 F N -0.474 119.265 119.950 -0.352 0.000 2.726 8 F HA 0.645 5.172 4.527 -0.000 0.000 0.324 8 F C -0.517 175.093 175.800 -0.318 0.000 1.140 8 F CA -2.002 55.720 58.000 -0.464 0.000 0.964 8 F CB 1.176 39.843 39.000 -0.555 0.000 1.399 8 F HN 0.022 nan 8.300 nan 0.000 0.491 9 F N 0.200 120.369 119.950 0.366 0.000 2.399 9 F HA 0.503 5.030 4.527 -0.000 0.000 0.334 9 F C 0.193 176.216 175.800 0.372 0.000 1.097 9 F CA -0.812 57.372 58.000 0.306 0.000 1.076 9 F CB 1.531 40.641 39.000 0.183 0.000 1.162 9 F HN 0.124 nan 8.300 nan 0.000 0.495 10 S N 3.910 119.861 115.700 0.418 0.000 2.475 10 S HA 0.246 4.716 4.470 -0.000 0.000 0.249 10 S C -2.020 172.655 174.600 0.125 0.000 1.298 10 S CA -1.019 57.281 58.200 0.167 0.000 1.125 10 S CB 0.841 64.095 63.200 0.090 0.000 1.054 10 S HN 0.380 nan 8.310 nan 0.000 0.484 11 P HA -0.053 nan 4.420 nan 0.000 0.216 11 P C 0.752 178.062 177.300 0.017 0.000 1.150 11 P CA 0.967 64.095 63.100 0.046 0.000 0.837 11 P CB 0.121 31.842 31.700 0.035 0.000 0.786 12 N N -1.292 117.407 118.700 -0.002 0.000 2.314 12 N HA 0.046 4.786 4.740 -0.000 0.000 0.200 12 N C -0.041 175.463 175.510 -0.010 0.000 1.135 12 N CA 0.297 53.339 53.050 -0.014 0.000 0.835 12 N CB -0.174 38.294 38.487 -0.032 0.000 0.989 12 N HN -0.081 nan 8.380 nan 0.000 0.478 13 S N -0.825 114.881 115.700 0.009 0.000 3.587 13 S HA -0.153 4.317 4.470 -0.000 0.000 0.337 13 S C 1.201 175.804 174.600 0.005 0.000 1.119 13 S CA 1.426 59.640 58.200 0.024 0.000 0.976 13 S CB -1.730 61.486 63.200 0.028 0.000 0.922 13 S HN 0.729 nan 8.310 nan 0.000 0.503 14 T N -3.927 110.606 114.554 -0.035 0.000 3.051 14 T HA 0.257 4.607 4.350 -0.000 0.000 0.254 14 T C 1.101 175.720 174.700 -0.134 0.000 0.916 14 T CA 0.330 62.395 62.100 -0.057 0.000 0.894 14 T CB 0.062 68.897 68.868 -0.056 0.000 1.251 14 T HN 0.177 nan 8.240 nan 0.000 0.517 15 E N 1.816 121.865 120.200 -0.252 0.000 2.035 15 E HA -0.007 4.343 4.350 -0.000 0.000 0.204 15 E C -0.384 175.745 176.600 -0.785 0.000 1.025 15 E CA 1.558 57.583 56.400 -0.624 0.000 0.835 15 E CB -0.263 28.921 29.700 -0.860 0.000 0.764 15 E HN 0.632 nan 8.360 nan 0.000 0.457 16 F N 0.613 120.574 119.950 0.018 0.000 2.449 16 F HA 0.343 4.870 4.527 -0.000 0.000 0.344 16 F C -2.268 173.571 175.800 0.065 0.000 1.180 16 F CA -2.755 55.243 58.000 -0.004 0.000 1.209 16 F CB 0.730 39.731 39.000 0.002 0.000 1.440 16 F HN -0.161 nan 8.300 nan 0.000 0.526 17 P HA 0.244 nan 4.420 nan 0.000 0.286 17 P C -0.689 176.823 177.300 0.353 0.000 1.269 17 P CA -0.417 62.809 63.100 0.211 0.000 0.787 17 P CB 2.264 34.045 31.700 0.136 0.000 0.920 18 V N 3.545 123.636 119.914 0.294 0.000 2.357 18 V HA 0.702 4.822 4.120 -0.000 0.000 0.284 18 V C 0.327 176.462 176.094 0.068 0.000 1.018 18 V CA -0.201 62.245 62.300 0.244 0.000 0.841 18 V CB 0.827 32.757 31.823 0.179 0.000 0.991 18 V HN 0.732 nan 8.190 nan 0.000 0.437 19 G N 3.908 112.708 108.800 0.000 0.000 2.535 19 G HA2 0.385 4.345 3.960 -0.000 0.000 0.303 19 G HA3 0.385 4.345 3.960 -0.000 0.000 0.303 19 G C 1.068 175.935 174.900 -0.055 0.000 1.237 19 G CA 0.183 45.278 45.100 -0.009 0.000 0.986 19 G HN 1.184 nan 8.290 nan 0.000 0.494 20 S N 0.177 115.872 115.700 -0.007 0.000 2.368 20 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 20 S C 1.985 176.580 174.600 -0.008 0.000 1.030 20 S CA 1.726 59.935 58.200 0.015 0.000 0.999 20 S CB -0.486 62.743 63.200 0.048 0.000 0.844 20 S HN 0.752 nan 8.310 nan 0.000 0.459 21 N N 2.850 121.534 118.700 -0.026 0.000 2.216 21 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 21 N C 1.177 176.615 175.510 -0.119 0.000 1.017 21 N CA 1.595 54.627 53.050 -0.030 0.000 0.861 21 N CB -1.122 37.361 38.487 -0.006 0.000 0.986 21 N HN 0.644 nan 8.380 nan 0.000 0.428 22 N N 0.704 119.259 118.700 -0.242 0.000 2.142 22 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 22 N C 0.931 176.179 175.510 -0.438 0.000 1.023 22 N CA 1.295 54.053 53.050 -0.486 0.000 0.852 22 N CB -0.065 37.850 38.487 -0.954 0.000 0.998 22 N HN 0.176 nan 8.380 nan 0.000 0.424 23 D N -0.183 120.002 120.400 -0.358 0.000 2.162 23 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 23 D C 2.112 178.119 176.300 -0.488 0.000 0.967 23 D CA 0.688 54.394 54.000 -0.490 0.000 0.840 23 D CB -0.563 40.024 40.800 -0.355 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.757 109.470 108.800 -0.146 0.000 2.440 24 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 24 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 24 G C 1.654 176.534 174.900 -0.032 0.000 1.154 24 G CA 0.716 45.833 45.100 0.029 0.000 0.767 24 G HN 0.256 nan 8.290 nan 0.000 0.552 25 K N -0.405 119.938 120.400 -0.095 0.000 2.057 25 K HA 0.038 4.358 4.320 -0.000 0.000 0.206 25 K C 2.428 178.955 176.600 -0.122 0.000 1.050 25 K CA 1.003 57.238 56.287 -0.086 0.000 0.935 25 K CB -0.259 32.195 32.500 -0.076 0.000 0.715 25 K HN 0.326 nan 8.250 nan 0.000 0.439 26 L N 0.155 121.243 121.223 -0.224 0.000 1.994 26 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 26 L C 2.012 178.787 176.870 -0.158 0.000 1.071 26 L CA 1.689 56.381 54.840 -0.246 0.000 0.745 26 L CB -0.525 41.296 42.059 -0.397 0.000 0.892 26 L HN 0.093 nan 8.230 nan 0.000 0.431 27 Y N -0.323 119.934 120.300 -0.071 0.000 2.207 27 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 27 Y C 2.573 178.429 175.900 -0.073 0.000 1.156 27 Y CA 1.748 59.808 58.100 -0.067 0.000 1.182 27 Y CB -0.899 37.527 38.460 -0.056 0.000 0.979 27 Y HN 0.232 nan 8.280 nan 0.000 0.521 28 M N -1.207 118.421 119.600 0.048 0.000 2.117 28 M HA -0.264 4.216 4.480 -0.000 0.000 0.262 28 M C 2.123 178.400 176.300 -0.039 0.000 1.065 28 M CA 1.796 57.072 55.300 -0.039 0.000 1.114 28 M CB -0.374 32.147 32.600 -0.131 0.000 1.361 28 M HN 0.285 nan 8.290 nan 0.000 0.408 29 M N -0.302 119.278 119.600 -0.034 0.000 2.200 29 M HA -0.150 4.330 4.480 -0.000 0.000 0.265 29 M C 1.985 178.275 176.300 -0.016 0.000 1.066 29 M CA 1.349 56.631 55.300 -0.029 0.000 1.127 29 M CB -0.297 32.283 32.600 -0.034 0.000 1.379 29 M HN 0.248 nan 8.290 nan 0.000 0.420 30 L N -1.208 120.014 121.223 -0.001 0.000 2.027 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 30 L C 2.579 179.451 176.870 0.003 0.000 1.074 30 L CA 1.380 56.225 54.840 0.008 0.000 0.745 30 L CB -0.851 41.231 42.059 0.039 0.000 0.898 30 L HN 0.277 nan 8.230 nan 0.000 0.433 31 T N -1.046 113.511 114.554 0.004 0.000 3.067 31 T HA 0.120 4.470 4.350 -0.000 0.000 0.257 31 T C 1.081 175.770 174.700 -0.018 0.000 1.105 31 T CA 0.738 62.831 62.100 -0.011 0.000 1.104 31 T CB -0.179 68.679 68.868 -0.017 0.000 0.925 31 T HN 0.602 nan 8.240 nan 0.000 0.498 32 G N 2.544 111.332 108.800 -0.021 0.000 2.341 32 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.278 32 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.278 32 G C -0.135 174.747 174.900 -0.031 0.000 1.111 32 G CA 0.462 45.547 45.100 -0.024 0.000 0.982 32 G HN 0.788 nan 8.290 nan 0.000 0.502 33 M N -1.092 118.479 119.600 -0.049 0.000 2.662 33 M HA 0.871 5.351 4.480 -0.000 0.000 0.310 33 M C -0.184 176.053 176.300 -0.105 0.000 1.204 33 M CA -0.912 54.350 55.300 -0.062 0.000 0.891 33 M CB 1.855 34.417 32.600 -0.064 0.000 1.732 33 M HN 0.126 nan 8.290 nan 0.000 0.467 34 D N 0.223 120.569 120.400 -0.090 0.000 2.627 34 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 34 D C -0.105 176.101 176.300 -0.158 0.000 1.164 34 D CA -0.379 53.552 54.000 -0.114 0.000 1.087 34 D CB 0.158 40.965 40.800 0.011 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.049 119.273 120.300 0.037 0.000 2.529 35 Y HA 0.218 4.768 4.550 -0.000 0.000 0.290 35 Y C 1.949 177.881 175.900 0.053 0.000 1.177 35 Y CA 0.154 58.282 58.100 0.046 0.000 1.305 35 Y CB 0.123 38.607 38.460 0.040 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.357 119.235 120.500 0.154 0.000 2.265 36 R HA 0.114 4.454 4.340 -0.000 0.000 0.194 36 R C 0.751 177.105 176.300 0.090 0.000 0.931 36 R CA 0.452 56.622 56.100 0.118 0.000 1.032 36 R CB 0.385 30.742 30.300 0.094 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.725 115.315 114.554 0.061 0.000 2.940 37 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 37 T C -0.816 173.901 174.700 0.028 0.000 1.045 37 T CA -0.798 61.327 62.100 0.041 0.000 1.018 37 T CB 1.162 70.042 68.868 0.020 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.140 120.440 120.570 0.016 0.000 3.264 38 I HA 0.721 4.891 4.170 -0.000 0.000 0.315 38 I C -1.353 174.734 176.117 -0.050 0.000 1.154 38 I CA -1.403 59.886 61.300 -0.018 0.000 0.962 38 I CB 1.936 39.927 38.000 -0.015 0.000 1.265 38 I HN 0.509 nan 8.210 nan 0.000 0.463 39 R N 2.748 123.192 120.500 -0.093 0.000 2.388 39 R HA 0.512 4.852 4.340 -0.000 0.000 0.314 39 R C -0.745 175.458 176.300 -0.163 0.000 0.959 39 R CA -0.542 55.495 56.100 -0.104 0.000 0.851 39 R CB 1.549 31.797 30.300 -0.087 0.000 1.168 39 R HN 0.671 nan 8.270 nan 0.000 0.472 40 R N 2.459 122.863 120.500 -0.160 0.000 2.621 40 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 40 R C -1.285 174.872 176.300 -0.240 0.000 0.969 40 R CA -0.735 55.236 56.100 -0.216 0.000 0.887 40 R CB 1.825 32.026 30.300 -0.165 0.000 1.180 40 R HN 0.375 nan 8.270 nan 0.000 0.450 41 K N 2.278 122.466 120.400 -0.354 0.000 2.535 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.250 41 K C -1.901 174.276 176.600 -0.705 0.000 0.948 41 K CA -0.444 55.501 56.287 -0.570 0.000 0.796 41 K CB 1.493 33.493 32.500 -0.834 0.000 1.216 41 K HN 0.506 nan 8.250 nan 0.000 0.432 42 D N 4.065 124.169 120.400 -0.493 0.000 2.396 42 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 42 D C 0.007 176.117 176.300 -0.317 0.000 1.121 42 D CA -0.188 53.630 54.000 -0.304 0.000 0.853 42 D CB 0.404 41.151 40.800 -0.088 0.000 1.043 42 D HN 0.561 nan 8.370 nan 0.000 0.500 43 W N 1.974 123.287 121.300 0.022 0.000 2.518 43 W HA -0.011 4.649 4.660 0.000 0.000 0.273 43 W C 0.622 177.152 176.519 0.019 0.000 1.247 43 W CA -0.096 57.259 57.345 0.016 0.000 1.288 43 W CB 0.161 29.629 29.460 0.014 0.000 1.107 43 W HN 0.247 nan 8.180 nan 0.000 0.586 44 S N -1.046 114.776 115.700 0.202 0.000 2.619 44 S HA 0.489 4.959 4.470 -0.000 0.000 0.280 44 S C -0.452 174.197 174.600 0.082 0.000 1.150 44 S CA -0.974 57.301 58.200 0.125 0.000 0.978 44 S CB 1.517 64.793 63.200 0.126 0.000 1.041 44 S HN -0.098 nan 8.310 nan 0.000 0.485 45 S N 4.112 119.840 115.700 0.046 0.000 2.563 45 S HA 0.233 4.703 4.470 -0.000 0.000 0.294 45 S C -2.251 172.354 174.600 0.009 0.000 1.279 45 S CA -0.194 58.018 58.200 0.021 0.000 1.069 45 S CB -0.408 62.795 63.200 0.004 0.000 0.828 45 S HN 0.642 nan 8.310 nan 0.000 0.497 46 P HA 0.244 nan 4.420 nan 0.000 0.276 46 P C -0.645 176.582 177.300 -0.121 0.000 1.230 46 P CA -0.355 62.681 63.100 -0.107 0.000 0.776 46 P CB 0.349 31.866 31.700 -0.305 0.000 0.888 47 L N 3.617 124.779 121.223 -0.102 0.000 2.397 47 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 47 L C 0.756 177.563 176.870 -0.106 0.000 1.148 47 L CA -0.076 54.717 54.840 -0.079 0.000 0.825 47 L CB 0.243 42.275 42.059 -0.044 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.368 120.019 118.700 -0.081 0.000 2.479 48 N HA 0.292 5.032 4.740 -0.000 0.000 0.261 48 N C -1.051 174.428 175.510 -0.052 0.000 0.979 48 N CA -0.364 52.639 53.050 -0.079 0.000 0.930 48 N CB 1.943 40.384 38.487 -0.077 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.227 115.754 114.554 -0.045 0.000 2.963 49 T HA 0.568 4.918 4.350 -0.000 0.000 0.343 49 T C 0.857 175.541 174.700 -0.026 0.000 1.146 49 T CA -0.133 61.949 62.100 -0.030 0.000 1.016 49 T CB 1.027 69.882 68.868 -0.022 0.000 1.046 49 T HN 0.701 nan 8.240 nan 0.000 0.496 50 A N 3.460 126.265 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.107 4.320 -0.000 0.000 0.321 50 A C 0.689 178.259 177.584 -0.024 0.000 1.849 50 A CA 0.942 52.967 52.037 -0.021 0.000 0.713 50 A CB -1.487 17.505 19.000 -0.014 0.000 1.360 50 A HN 0.722 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.655 121.223 -0.018 0.000 2.998 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.234 51 L C -0.036 176.825 176.870 -0.015 0.000 1.350 51 L CA -0.094 54.736 54.840 -0.017 0.000 1.202 51 L CB -0.733 41.320 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.143 118.543 118.700 -0.024 0.000 2.331 52 N HA 0.353 5.093 4.740 -0.000 0.000 0.280 52 N C -1.547 173.932 175.510 -0.052 0.000 1.155 52 N CA -0.330 52.706 53.050 -0.023 0.000 0.822 52 N CB 3.528 42.008 38.487 -0.012 0.000 1.619 52 N HN -0.204 nan 8.380 nan 0.000 0.476 53 V N 1.833 121.707 119.914 -0.067 0.000 2.409 53 V HA 0.283 4.403 4.120 -0.000 0.000 0.290 53 V C -0.714 175.267 176.094 -0.188 0.000 1.017 53 V CA -0.435 61.765 62.300 -0.168 0.000 0.841 53 V CB 1.390 33.069 31.823 -0.241 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.552 125.248 119.800 -0.173 0.000 2.331 54 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 54 Q C -1.600 174.321 176.000 -0.132 0.000 0.957 54 Q CA -0.632 55.124 55.803 -0.079 0.000 0.923 54 Q CB 1.014 29.741 28.738 -0.019 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.236 123.574 120.300 0.064 0.000 2.600 55 Y HA 0.002 4.552 4.550 -0.000 0.000 0.351 55 Y C 1.822 177.760 175.900 0.064 0.000 1.042 55 Y CA 0.063 58.206 58.100 0.072 0.000 1.333 55 Y CB 0.670 39.191 38.460 0.100 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.053 113.589 114.554 0.148 0.000 2.607 56 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 56 T C 0.659 175.446 174.700 0.145 0.000 1.049 56 T CA 1.686 63.856 62.100 0.117 0.000 1.162 56 T CB -0.135 68.781 68.868 0.081 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.854 119.665 118.700 0.185 0.000 2.747 57 N HA 0.278 5.018 4.740 -0.000 0.000 0.262 57 N C -2.107 173.574 175.510 0.284 0.000 1.261 57 N CA -0.319 52.871 53.050 0.234 0.000 0.809 57 N CB 1.407 40.040 38.487 0.244 0.000 1.450 57 N HN 0.277 nan 8.380 nan 0.000 0.560 58 T N 1.132 115.802 114.554 0.192 0.000 2.881 58 T HA 0.443 4.793 4.350 -0.000 0.000 0.291 58 T C -0.595 174.076 174.700 -0.049 0.000 0.990 58 T CA -0.441 61.683 62.100 0.040 0.000 0.976 58 T CB 1.037 69.921 68.868 0.026 0.000 0.970 58 T HN 0.224 nan 8.240 nan 0.000 0.438 59 S N 3.199 118.874 115.700 -0.042 0.000 2.480 59 S HA 0.666 5.136 4.470 -0.000 0.000 0.286 59 S C -0.181 174.186 174.600 -0.388 0.000 1.180 59 S CA -0.672 57.448 58.200 -0.133 0.000 1.075 59 S CB 0.347 63.761 63.200 0.356 0.000 0.996 59 S HN 0.540 nan 8.310 nan 0.000 0.487 60 I N 2.968 123.067 120.570 -0.786 0.000 2.582 60 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 60 I C -0.993 174.563 176.117 -0.935 0.000 1.066 60 I CA -0.600 60.155 61.300 -0.909 0.000 1.053 60 I CB 1.880 39.187 38.000 -1.155 0.000 1.241 60 I HN 0.479 nan 8.210 nan 0.000 0.421 61 I N 5.479 125.786 120.570 -0.439 0.000 2.388 61 I HA 0.519 4.689 4.170 -0.000 0.000 0.281 61 I C 0.039 176.084 176.117 -0.121 0.000 1.046 61 I CA -0.305 60.871 61.300 -0.206 0.000 1.187 61 I CB 1.243 39.202 38.000 -0.069 0.000 1.351 61 I HN 0.583 nan 8.210 nan 0.000 0.472 62 A N 4.294 127.110 122.820 -0.007 0.000 2.273 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.315 62 A C 0.955 178.627 177.584 0.146 0.000 1.256 62 A CA -0.067 52.038 52.037 0.113 0.000 0.851 62 A CB 0.749 19.902 19.000 0.255 0.000 1.172 62 A HN 1.063 nan 8.150 nan 0.000 0.508 63 G N 1.422 110.265 108.800 0.072 0.000 2.249 63 G HA2 0.143 4.103 3.960 -0.000 0.000 0.273 63 G HA3 0.143 4.103 3.960 -0.000 0.000 0.273 63 G C 1.518 176.424 174.900 0.010 0.000 1.036 63 G CA 1.117 46.228 45.100 0.018 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.794 107.015 108.800 0.014 0.000 2.162 64 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 64 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 64 G C 0.375 175.386 174.900 0.184 0.000 0.976 64 G CA 0.790 45.947 45.100 0.096 0.000 0.655 64 G HN 1.094 nan 8.290 nan 0.000 0.533 65 R N -0.341 120.261 120.500 0.170 0.000 2.295 65 R HA 0.472 4.812 4.340 -0.000 0.000 0.324 65 R C -0.611 175.825 176.300 0.226 0.000 0.968 65 R CA -1.045 55.187 56.100 0.220 0.000 0.837 65 R CB 0.942 31.375 30.300 0.222 0.000 1.133 65 R HN 0.280 nan 8.270 nan 0.000 0.450 66 Y N 4.591 124.918 120.300 0.046 0.000 2.304 66 Y HA 0.426 4.976 4.550 -0.000 0.000 0.328 66 Y C -0.698 175.255 175.900 0.088 0.000 1.123 66 Y CA -0.678 57.380 58.100 -0.071 0.000 1.218 66 Y CB 0.569 38.944 38.460 -0.142 0.000 1.207 66 Y HN 0.548 nan 8.280 nan 0.000 0.495 67 F N 1.930 121.419 119.950 -0.767 0.000 2.665 67 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 67 F C -1.638 173.760 175.800 -0.670 0.000 1.112 67 F CA -1.251 56.395 58.000 -0.590 0.000 0.972 67 F CB 1.171 40.002 39.000 -0.282 0.000 1.295 67 F HN 0.383 nan 8.300 nan 0.000 0.440 68 E N 3.058 123.106 120.200 -0.254 0.000 2.179 68 E HA 0.568 4.918 4.350 -0.000 0.000 0.275 68 E C -1.290 175.316 176.600 0.009 0.000 0.945 68 E CA -0.975 55.334 56.400 -0.151 0.000 0.792 68 E CB 2.596 32.255 29.700 -0.068 0.000 1.125 68 E HN 0.633 nan 8.360 nan 0.000 0.397 69 L N 4.515 125.749 121.223 0.019 0.000 2.264 69 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 69 L C -0.705 176.226 176.870 0.101 0.000 1.039 69 L CA -0.411 54.469 54.840 0.066 0.000 0.829 69 L CB 0.266 42.346 42.059 0.035 0.000 1.211 69 L HN 0.363 nan 8.230 nan 0.000 0.427 70 L N 4.530 125.805 121.223 0.088 0.000 2.313 70 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 70 L C -0.007 176.915 176.870 0.086 0.000 1.028 70 L CA -0.471 54.420 54.840 0.086 0.000 0.871 70 L CB 0.607 42.702 42.059 0.060 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.077 119.839 118.700 0.103 0.000 2.740 71 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 71 N C -0.310 175.259 175.510 0.097 0.000 1.062 71 N CA 0.559 53.663 53.050 0.090 0.000 0.704 71 N CB -0.806 37.717 38.487 0.060 0.000 0.968 71 N HN 0.571 nan 8.380 nan 0.000 0.547 72 E N 0.561 120.846 120.200 0.143 0.000 2.089 72 E HA 0.287 4.637 4.350 -0.000 0.000 0.284 72 E C -0.677 176.037 176.600 0.190 0.000 1.023 72 E CA -0.342 56.149 56.400 0.152 0.000 0.819 72 E CB 0.609 30.402 29.700 0.155 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.399 118.027 114.554 0.122 0.000 2.856 73 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 73 T C -0.375 174.394 174.700 0.116 0.000 0.980 73 T CA -0.665 61.492 62.100 0.096 0.000 1.091 73 T CB 1.047 69.945 68.868 0.049 0.000 0.936 73 T HN 0.220 nan 8.240 nan 0.000 0.503 74 V N 2.571 122.556 119.914 0.120 0.000 2.384 74 V HA 0.618 4.738 4.120 -0.000 0.000 0.287 74 V C 0.489 176.622 176.094 0.065 0.000 1.020 74 V CA -1.235 61.139 62.300 0.125 0.000 0.850 74 V CB 1.237 33.187 31.823 0.212 0.000 0.987 74 V HN 1.132 nan 8.190 nan 0.000 0.436 75 A N 6.369 129.221 122.820 0.054 0.000 2.440 75 A HA 0.684 5.004 4.320 -0.000 0.000 0.251 75 A C -0.435 177.166 177.584 0.030 0.000 1.089 75 A CA 0.037 52.094 52.037 0.034 0.000 0.779 75 A CB 0.053 19.072 19.000 0.031 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.676 122.908 121.223 0.014 0.000 2.333 76 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 76 L C 0.452 177.327 176.870 0.008 0.000 1.010 76 L CA -0.731 54.113 54.840 0.008 0.000 0.818 76 L CB 1.797 43.849 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.630 121.035 120.400 0.009 0.000 2.205 77 K HA 0.388 4.708 4.320 -0.000 0.000 0.279 77 K C 0.053 176.654 176.600 0.002 0.000 1.027 77 K CA -0.445 55.849 56.287 0.011 0.000 0.932 77 K CB 1.251 33.763 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.895 111.696 108.800 0.002 0.000 2.343 78 G HA2 0.037 3.997 3.960 -0.000 0.000 0.254 78 G HA3 0.037 3.997 3.960 -0.000 0.000 0.254 78 G C -0.264 174.635 174.900 -0.002 0.000 1.277 78 G CA 0.075 45.173 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.595 119.801 120.400 -0.007 0.000 2.697 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.238 79 D C 0.161 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.550 55.546 54.000 -0.007 0.000 0.666 79 D CB -0.915 39.883 40.800 -0.004 0.000 1.037 79 D HN 0.575 nan 8.370 nan 0.000 0.423 80 S N -0.819 114.877 115.700 -0.007 0.000 2.596 80 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 80 S C -0.992 173.596 174.600 -0.021 0.000 1.155 80 S CA -0.693 57.507 58.200 -0.000 0.000 0.827 80 S CB 1.776 64.986 63.200 0.016 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.780 124.683 119.914 -0.018 0.000 2.299 81 V HA 0.362 4.482 4.120 -0.000 0.000 0.255 81 V C 0.228 176.253 176.094 -0.115 0.000 1.100 81 V CA -0.768 61.476 62.300 -0.094 0.000 0.938 81 V CB -0.091 31.675 31.823 -0.094 0.000 1.139 81 V HN 0.700 nan 8.190 nan 0.000 0.490 82 N N 3.292 121.912 118.700 -0.133 0.000 2.525 82 N HA 0.303 5.043 4.740 -0.000 0.000 0.271 82 N C -1.029 174.341 175.510 -0.233 0.000 1.194 82 N CA -0.021 52.987 53.050 -0.070 0.000 0.964 82 N CB 1.320 39.783 38.487 -0.039 0.000 1.126 82 N HN 0.511 nan 8.380 nan 0.000 0.452 83 Y N 1.563 121.846 120.300 -0.028 0.000 2.376 83 Y HA 0.328 4.878 4.550 -0.000 0.000 0.326 83 Y C 0.171 175.957 175.900 -0.190 0.000 0.970 83 Y CA -0.914 57.114 58.100 -0.120 0.000 1.248 83 Y CB 0.966 39.413 38.460 -0.021 0.000 1.117 83 Y HN 0.239 nan 8.280 nan 0.000 0.476 84 I N 4.343 124.751 120.570 -0.271 0.000 2.379 84 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 84 I C -0.097 175.692 176.117 -0.547 0.000 1.063 84 I CA -0.352 60.732 61.300 -0.360 0.000 1.351 84 I CB -0.433 37.278 38.000 -0.481 0.000 1.410 84 I HN 0.615 nan 8.210 nan 0.000 0.505 85 H N 3.661 122.716 119.070 -0.025 0.000 2.529 85 H HA 0.679 5.235 4.556 -0.000 0.000 0.348 85 H C -0.022 175.485 175.328 0.299 0.000 1.152 85 H CA -0.607 55.525 56.048 0.140 0.000 1.202 85 H CB 1.812 31.631 29.762 0.096 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.946 126.055 122.820 0.481 0.000 2.249 86 A HA 0.324 4.644 4.320 -0.000 0.000 0.314 86 A C -0.602 177.081 177.584 0.165 0.000 1.290 86 A CA -0.897 51.320 52.037 0.300 0.000 0.893 86 A CB -0.038 19.147 19.000 0.308 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.824 121.559 118.700 0.057 0.000 2.469 87 N HA 0.395 5.135 4.740 -0.000 0.000 0.253 87 N C -1.072 174.407 175.510 -0.051 0.000 0.970 87 N CA -0.020 53.041 53.050 0.019 0.000 0.940 87 N CB 1.549 40.046 38.487 0.016 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.159 121.714 120.570 -0.026 0.000 2.330 88 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 88 I C -0.233 175.871 176.117 -0.021 0.000 1.025 88 I CA -0.565 60.708 61.300 -0.044 0.000 1.197 88 I CB 0.992 38.987 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.486 126.865 120.400 -0.034 0.000 2.461 89 D HA 0.325 4.965 4.640 -0.000 0.000 0.240 89 D C 0.756 177.044 176.300 -0.019 0.000 1.094 89 D CA -0.396 53.591 54.000 -0.022 0.000 0.868 89 D CB 1.294 42.080 40.800 -0.024 0.000 1.062 89 D HN 0.398 nan 8.370 nan 0.000 0.530 90 L N 2.209 123.427 121.223 -0.008 0.000 2.265 90 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 90 L C 2.427 179.296 176.870 -0.002 0.000 1.117 90 L CA 1.437 56.277 54.840 -0.001 0.000 0.782 90 L CB -0.640 41.425 42.059 0.009 0.000 0.914 90 L HN 0.511 nan 8.230 nan 0.000 0.441 91 T N -3.368 111.183 114.554 -0.006 0.000 2.867 91 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 91 T C 1.144 175.840 174.700 -0.006 0.000 1.057 91 T CA 0.516 62.613 62.100 -0.005 0.000 1.136 91 T CB -0.218 68.646 68.868 -0.007 0.000 0.874 91 T HN 0.206 nan 8.240 nan 0.000 0.466 92 Q N 3.029 122.822 119.800 -0.011 0.000 2.664 92 Q HA 0.182 4.522 4.340 -0.000 0.000 0.223 92 Q C 1.475 177.468 176.000 -0.012 0.000 1.298 92 Q CA 0.375 56.170 55.803 -0.013 0.000 0.965 92 Q CB 0.239 28.964 28.738 -0.021 0.000 1.510 92 Q HN 0.768 nan 8.270 nan 0.000 0.567 93 T N -1.974 112.577 114.554 -0.005 0.000 2.833 93 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 93 T C 1.660 176.359 174.700 -0.002 0.000 1.054 93 T CA 1.196 63.296 62.100 -0.000 0.000 1.135 93 T CB 0.134 69.005 68.868 0.005 0.000 0.869 93 T HN 0.424 nan 8.240 nan 0.000 0.466 94 A N 2.244 125.061 122.820 -0.005 0.000 1.903 94 A HA 0.170 4.490 4.320 -0.000 0.000 0.213 94 A C 1.407 178.983 177.584 -0.014 0.000 1.185 94 A CA 0.494 52.528 52.037 -0.006 0.000 0.628 94 A CB -0.023 18.975 19.000 -0.004 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.446 95 N N -0.072 118.614 118.700 -0.023 0.000 2.790 95 N HA 0.196 4.936 4.740 -0.000 0.000 0.256 95 N C -2.437 173.039 175.510 -0.056 0.000 1.409 95 N CA -0.971 52.055 53.050 -0.040 0.000 0.799 95 N CB 1.665 40.131 38.487 -0.035 0.000 1.170 95 N HN 0.228 nan 8.380 nan 0.000 0.507 96 P HA -0.035 nan 4.420 nan 0.000 0.217 96 P C 0.560 177.781 177.300 -0.132 0.000 1.151 96 P CA 0.720 63.775 63.100 -0.076 0.000 0.828 96 P CB 0.623 32.290 31.700 -0.055 0.000 0.788 97 V N 1.565 121.348 119.914 -0.218 0.000 2.432 97 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 97 V C 0.520 176.468 176.094 -0.244 0.000 1.043 97 V CA -0.225 61.858 62.300 -0.362 0.000 0.925 97 V CB 0.976 32.306 31.823 -0.821 0.000 0.985 97 V HN 0.246 nan 8.190 nan 0.000 0.466 98 S N 5.311 120.904 115.700 -0.177 0.000 2.549 98 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 98 S C -1.106 173.478 174.600 -0.027 0.000 1.109 98 S CA -0.898 57.253 58.200 -0.081 0.000 0.905 98 S CB 1.714 64.889 63.200 -0.043 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.159 123.400 121.223 0.031 0.000 2.334 99 L HA 0.841 5.181 4.340 -0.000 0.000 0.272 99 L C -0.176 176.760 176.870 0.110 0.000 1.020 99 L CA -0.581 54.326 54.840 0.111 0.000 0.812 99 L CB 2.137 44.291 42.059 0.157 0.000 1.264 99 L HN 1.031 nan 8.230 nan 0.000 0.439 100 S N 0.667 116.454 115.700 0.146 0.000 2.543 100 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 100 S C -0.915 173.780 174.600 0.158 0.000 1.148 100 S CA -0.818 57.458 58.200 0.126 0.000 0.914 100 S CB 1.852 65.108 63.200 0.093 0.000 1.096 100 S HN 0.722 nan 8.310 nan 0.000 0.471 101 A N 2.446 125.340 122.820 0.122 0.000 2.260 101 A HA 0.687 5.007 4.320 -0.000 0.000 0.312 101 A C -0.009 177.660 177.584 0.140 0.000 1.321 101 A CA -0.523 51.586 52.037 0.120 0.000 0.928 101 A CB 0.048 19.091 19.000 0.071 0.000 1.158 101 A HN 0.834 nan 8.150 nan 0.000 0.542 102 E N 0.895 121.231 120.200 0.227 0.000 2.235 102 E HA 0.378 4.728 4.350 -0.000 0.000 0.265 102 E C 1.109 177.848 176.600 0.232 0.000 0.940 102 E CA -0.071 56.440 56.400 0.185 0.000 0.819 102 E CB 1.373 31.142 29.700 0.116 0.000 1.206 102 E HN 0.719 nan 8.360 nan 0.000 0.409 103 T N -1.079 113.561 114.554 0.143 0.000 2.746 103 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 103 T C 0.811 175.624 174.700 0.187 0.000 1.039 103 T CA 0.790 62.980 62.100 0.149 0.000 1.142 103 T CB 0.035 68.944 68.868 0.069 0.000 0.866 103 T HN 0.410 nan 8.240 nan 0.000 0.444 104 A N 0.793 123.607 122.820 -0.009 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.454 176.796 177.584 -0.556 0.000 1.147 104 A CA -0.893 50.928 52.037 -0.359 0.000 0.775 104 A CB 0.899 19.778 19.000 -0.201 0.000 1.340 104 A HN 0.232 nan 8.150 nan 0.000 0.427 105 N N 1.731 119.908 118.700 -0.872 0.000 2.400 105 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 105 N C -0.835 174.631 175.510 -0.074 0.000 1.208 105 N CA 0.121 52.947 53.050 -0.374 0.000 0.951 105 N CB -0.055 38.225 38.487 -0.344 0.000 1.227 105 N HN 0.493 nan 8.380 nan 0.000 0.488 106 N N 1.866 120.575 118.700 0.014 0.000 2.671 106 N HA 0.039 4.779 4.740 -0.000 0.000 0.303 106 N C -0.722 174.748 175.510 -0.067 0.000 1.351 106 N CA -0.107 52.854 53.050 -0.148 0.000 0.991 106 N CB 0.357 38.658 38.487 -0.310 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.575 117.332 115.700 0.095 0.000 2.443 107 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 107 S C 1.469 176.103 174.600 0.057 0.000 1.206 107 S CA -0.594 57.681 58.200 0.124 0.000 1.074 107 S CB 0.393 63.679 63.200 0.143 0.000 0.963 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.993 121.719 118.700 0.043 0.000 2.336 108 N HA 0.085 4.825 4.740 -0.000 0.000 0.177 108 N C 1.122 176.650 175.510 0.030 0.000 1.018 108 N CA 0.740 53.801 53.050 0.018 0.000 0.878 108 N CB -0.645 37.837 38.487 -0.008 0.000 0.997 108 N HN 0.729 nan 8.380 nan 0.000 0.433 109 G N -0.253 108.587 108.800 0.067 0.000 2.246 109 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 109 G C -0.378 174.509 174.900 -0.022 0.000 1.055 109 G CA 0.284 45.443 45.100 0.099 0.000 0.851 109 G HN 0.358 nan 8.290 nan 0.000 0.500 110 V N 0.904 120.764 119.914 -0.090 0.000 2.521 110 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 110 V C 0.879 176.649 176.094 -0.541 0.000 1.034 110 V CA -0.175 62.000 62.300 -0.209 0.000 1.045 110 V CB 1.481 33.235 31.823 -0.116 0.000 0.974 110 V HN 0.429 nan 8.190 nan 0.000 0.480 111 D N 4.842 124.847 120.400 -0.658 0.000 2.367 111 D HA 0.092 4.732 4.640 -0.000 0.000 0.255 111 D C 1.054 177.080 176.300 -0.457 0.000 1.300 111 D CA -0.074 53.337 54.000 -0.982 0.000 0.959 111 D CB 0.708 41.212 40.800 -0.492 0.000 1.064 111 D HN 0.589 nan 8.370 nan 0.000 0.509 112 I N 0.977 121.341 120.570 -0.343 0.000 2.703 112 I HA -0.012 4.158 4.170 -0.000 0.000 0.259 112 I C 1.453 177.584 176.117 0.022 0.000 1.151 112 I CA 0.026 61.286 61.300 -0.067 0.000 1.470 112 I CB -0.090 37.920 38.000 0.018 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.884 120.650 118.700 0.111 0.000 2.331 113 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 113 N C 1.206 176.751 175.510 0.059 0.000 1.019 113 N CA 1.132 54.249 53.050 0.112 0.000 0.881 113 N CB -0.254 38.338 38.487 0.175 0.000 0.972 113 N HN 0.595 nan 8.380 nan 0.000 0.435 114 N N -0.188 118.535 118.700 0.038 0.000 2.591 114 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 114 N C 1.096 176.605 175.510 -0.003 0.000 1.040 114 N CA 0.426 53.489 53.050 0.021 0.000 0.911 114 N CB 0.428 38.932 38.487 0.028 0.000 1.259 114 N HN 0.059 nan 8.380 nan 0.000 0.438 115 G N 0.483 109.262 108.800 -0.035 0.000 2.820 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 115 G C -0.264 174.611 174.900 -0.043 0.000 1.323 115 G CA -0.262 44.815 45.100 -0.039 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.805 113.873 115.700 -0.037 0.000 2.669 116 S HA 0.845 5.315 4.470 -0.000 0.000 0.270 116 S C 0.437 175.010 174.600 -0.046 0.000 1.225 116 S CA 0.309 58.490 58.200 -0.032 0.000 0.991 116 S CB 1.234 64.421 63.200 -0.021 0.000 0.987 116 S HN 2.466 nan 8.310 nan 0.000 0.552 117 G N -1.077 107.701 108.800 -0.037 0.000 2.371 117 G HA2 0.223 4.183 3.960 -0.000 0.000 0.663 117 G HA3 0.223 4.183 3.960 -0.000 0.000 0.663 117 G C -1.453 173.427 174.900 -0.033 0.000 1.311 117 G CA -0.495 44.581 45.100 -0.040 0.000 0.985 117 G HN 1.418 nan 8.290 nan 0.000 0.566 118 V N 0.519 120.415 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 118 V C 0.265 176.352 176.094 -0.011 0.000 1.023 118 V CA -0.695 61.594 62.300 -0.019 0.000 0.857 118 V CB 1.331 33.142 31.823 -0.019 0.000 0.985 118 V HN 0.981 nan 8.190 nan 0.000 0.443 119 L N 6.291 127.521 121.223 0.012 0.000 2.260 119 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 119 L C -0.042 176.872 176.870 0.073 0.000 1.057 119 L CA 0.287 55.156 54.840 0.047 0.000 0.811 119 L CB 0.412 42.531 42.059 0.100 0.000 1.184 119 L HN 0.574 nan 8.230 nan 0.000 0.429 120 K N 4.595 125.041 120.400 0.077 0.000 2.274 120 K HA 0.712 5.032 4.320 -0.000 0.000 0.262 120 K C -1.591 175.127 176.600 0.197 0.000 0.961 120 K CA -0.734 55.618 56.287 0.109 0.000 0.833 120 K CB 2.491 34.994 32.500 0.005 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.588 123.687 119.914 0.309 0.000 2.697 121 V HA 0.170 4.290 4.120 -0.000 0.000 0.300 121 V C -1.102 175.181 176.094 0.314 0.000 1.115 121 V CA -0.832 61.651 62.300 0.305 0.000 0.912 121 V CB 1.450 33.407 31.823 0.223 0.000 1.024 121 V HN 1.046 nan 8.190 nan 0.000 0.431 122 C N 6.950 126.331 119.300 0.135 0.000 2.593 122 C HA 0.570 5.030 4.460 -0.000 0.000 0.409 122 C C 1.179 176.192 174.990 0.039 0.000 1.304 122 C CA 0.386 59.275 59.018 -0.216 0.000 2.007 122 C CB -0.374 27.160 27.740 -0.344 0.000 2.614 122 C HN 0.981 nan 8.230 nan 0.000 0.585 123 F N 1.244 121.139 119.950 -0.091 0.000 2.784 123 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 123 F C -0.038 175.738 175.800 -0.039 0.000 1.026 123 F CA -0.353 57.615 58.000 -0.053 0.000 1.188 123 F CB -0.020 38.942 39.000 -0.062 0.000 0.999 123 F HN 0.404 nan 8.300 nan 0.000 0.605 124 D N 0.906 120.991 120.400 -0.525 0.000 2.964 124 D HA 0.516 5.156 4.640 -0.000 0.000 0.234 124 D C -1.225 174.885 176.300 -0.316 0.000 1.223 124 D CA -0.232 53.583 54.000 -0.308 0.000 0.889 124 D CB 2.458 43.127 40.800 -0.219 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.491 122.918 120.570 -0.238 0.000 2.330 125 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 125 I C -0.494 175.465 176.117 -0.263 0.000 1.001 125 I CA -0.967 60.123 61.300 -0.349 0.000 1.193 125 I CB 1.711 39.474 38.000 -0.394 0.000 1.345 125 I HN 0.017 nan 8.210 nan 0.000 0.461 126 V N 5.039 124.796 119.914 -0.261 0.000 2.334 126 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 126 V C 0.188 176.183 176.094 -0.166 0.000 1.016 126 V CA -0.450 61.747 62.300 -0.172 0.000 0.832 126 V CB 1.393 33.141 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.220 118.693 114.554 -0.135 0.000 2.743 127 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 127 T C 0.377 175.033 174.700 -0.073 0.000 0.945 127 T CA -0.305 61.732 62.100 -0.105 0.000 1.030 127 T CB 0.834 69.647 68.868 -0.093 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.015 114.504 114.554 -0.058 0.000 2.930 128 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 128 T C 0.259 174.941 174.700 -0.030 0.000 1.052 128 T CA -0.913 61.162 62.100 -0.042 0.000 1.017 128 T CB 1.741 70.586 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.028 115.713 115.700 -0.025 0.000 2.753 129 S HA 0.688 5.158 4.470 -0.000 0.000 0.302 129 S C 1.643 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.326 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.564 63.753 63.200 -0.017 0.000 1.278 129 S HN 1.098 nan 8.310 nan 0.000 0.549 130 G N 0.236 109.030 108.800 -0.011 0.000 2.422 130 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 130 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 130 G C 1.340 176.235 174.900 -0.009 0.000 1.140 130 G CA 1.392 46.487 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.100 112.447 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 -0.000 0.000 0.246 131 T C 1.253 175.944 174.700 -0.015 0.000 1.036 131 T CA 1.065 63.158 62.100 -0.011 0.000 1.160 131 T CB 0.083 68.944 68.868 -0.011 0.000 0.869 131 T HN 0.493 nan 8.240 nan 0.000 0.419 132 G N 0.443 109.231 108.800 -0.019 0.000 2.911 132 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 132 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 132 G C -1.362 173.520 174.900 -0.030 0.000 1.283 132 G CA -0.581 44.504 45.100 -0.024 0.000 0.805 132 G HN 0.349 nan 8.290 nan 0.000 0.548 133 V N 1.370 121.261 119.914 -0.038 0.000 2.521 133 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 133 V C 1.692 177.760 176.094 -0.043 0.000 1.034 133 V CA 0.914 63.186 62.300 -0.047 0.000 1.045 133 V CB 0.623 32.410 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.619 115.146 114.554 -0.044 0.000 3.004 134 T HA 0.154 4.504 4.350 -0.000 0.000 0.243 134 T C 0.653 175.327 174.700 -0.042 0.000 1.020 134 T CA 0.566 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.249 69.096 68.868 -0.035 0.000 0.876 134 T HN 0.820 nan 8.240 nan 0.000 0.449 135 S N -0.427 115.242 115.700 -0.053 0.000 2.550 135 S HA 0.608 5.078 4.470 -0.000 0.000 0.270 135 S C -1.099 173.459 174.600 -0.070 0.000 1.145 135 S CA -0.750 57.417 58.200 -0.055 0.000 0.852 135 S CB 1.939 65.110 63.200 -0.049 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.915 115.429 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 136 T C -1.528 173.134 174.700 -0.063 0.000 0.995 136 T CA -0.539 61.517 62.100 -0.075 0.000 0.970 136 T CB 1.145 69.971 68.868 -0.071 0.000 0.976 136 T HN 0.795 nan 8.240 nan 0.000 0.441 137 K N 5.541 125.895 120.400 -0.077 0.000 2.463 137 K HA 0.583 4.903 4.320 -0.000 0.000 0.255 137 K C -2.820 173.748 176.600 -0.053 0.000 0.942 137 K CA -2.238 54.014 56.287 -0.059 0.000 0.814 137 K CB 1.823 34.284 32.500 -0.065 0.000 1.122 137 K HN 0.334 nan 8.250 nan 0.000 0.425 138 P HA 0.194 nan 4.420 nan 0.000 0.286 138 P C -0.195 177.107 177.300 0.004 0.000 1.261 138 P CA -0.626 62.474 63.100 0.000 0.000 0.821 138 P CB 0.706 32.421 31.700 0.024 0.000 1.013 139 I N 2.628 123.209 120.570 0.019 0.000 2.618 139 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 139 I C 0.997 177.133 176.117 0.031 0.000 1.146 139 I CA -0.176 61.143 61.300 0.032 0.000 1.425 139 I CB 0.608 38.637 38.000 0.049 0.000 1.383 139 I HN 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.125 125.053 119.914 0.023 0.000 2.599 140 V HA 0.033 4.153 4.120 -0.000 0.000 0.300 140 V C 0.341 176.443 176.094 0.013 0.000 1.034 140 V CA -0.609 61.700 62.300 0.014 0.000 1.115 140 V CB -0.162 31.668 31.823 0.011 0.000 0.934 140 V HN 0.741 nan 8.190 nan 0.000 0.485 141 Q N 3.299 123.099 119.800 0.001 0.000 2.423 141 Q HA 0.307 4.647 4.340 -0.000 0.000 0.235 141 Q C 0.070 176.066 176.000 -0.008 0.000 1.100 141 Q CA -0.158 55.641 55.803 -0.007 0.000 0.908 141 Q CB 0.674 29.397 28.738 -0.024 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.536 116.090 114.554 -0.001 0.000 2.814 142 T HA 0.169 4.519 4.350 -0.000 0.000 0.297 142 T C 0.199 174.894 174.700 -0.009 0.000 0.956 142 T CA -0.215 61.884 62.100 -0.002 0.000 1.123 142 T CB 0.587 69.460 68.868 0.007 0.000 0.902 142 T HN 0.299 nan 8.240 nan 0.000 0.528 143 S N 3.006 118.700 115.700 -0.010 0.000 2.532 143 S HA 0.270 4.740 4.470 -0.000 0.000 0.256 143 S C 0.244 174.838 174.600 -0.010 0.000 1.298 143 S CA -0.848 57.343 58.200 -0.014 0.000 1.166 143 S CB 0.535 63.725 63.200 -0.016 0.000 1.022 143 S HN 0.706 nan 8.310 nan 0.000 0.480 144 T N 4.373 118.922 114.554 -0.010 0.000 2.752 144 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 144 T C -0.119 174.577 174.700 -0.008 0.000 0.923 144 T CA -0.035 62.061 62.100 -0.006 0.000 1.112 144 T CB -0.164 68.702 68.868 -0.003 0.000 0.884 144 T HN 0.319 nan 8.240 nan 0.000 0.525 145 L N 2.482 123.701 121.223 -0.007 0.000 2.371 145 L HA 0.458 4.798 4.340 -0.000 0.000 0.262 145 L C 1.157 178.024 176.870 -0.006 0.000 1.006 145 L CA -0.827 54.009 54.840 -0.008 0.000 0.818 145 L CB 1.899 43.952 42.059 -0.009 0.000 1.354 145 L HN 0.394 nan 8.230 nan 0.000 0.415 146 D N -0.205 120.192 120.400 -0.006 0.000 2.146 146 D HA 0.002 4.642 4.640 -0.000 0.000 0.209 146 D C 0.151 176.447 176.300 -0.006 0.000 0.973 146 D CA 1.003 55.001 54.000 -0.005 0.000 0.860 146 D CB 0.708 41.505 40.800 -0.003 0.000 1.015 146 D HN 0.337 nan 8.370 nan 0.000 0.465 147 S N -0.889 114.807 115.700 -0.008 0.000 2.546 147 S HA 0.581 5.051 4.470 -0.000 0.000 0.272 147 S C -1.225 173.369 174.600 -0.010 0.000 1.140 147 S CA -0.720 57.475 58.200 -0.009 0.000 0.920 147 S CB 0.809 64.003 63.200 -0.009 0.000 1.083 147 S HN 0.076 nan 8.310 nan 0.000 0.476 148 I N 3.099 123.662 120.570 -0.012 0.000 2.389 148 I HA 0.387 4.556 4.170 -0.000 0.000 0.288 148 I C -0.092 176.017 176.117 -0.014 0.000 0.999 148 I CA -0.467 60.826 61.300 -0.012 0.000 1.129 148 I CB 2.046 40.039 38.000 -0.013 0.000 1.288 148 I HN 0.536 nan 8.210 nan 0.000 0.444 149 S N 6.279 121.971 115.700 -0.013 0.000 2.512 149 S HA 0.475 4.945 4.470 -0.000 0.000 0.291 149 S C -0.758 173.834 174.600 -0.014 0.000 1.151 149 S CA -0.444 57.748 58.200 -0.014 0.000 1.120 149 S CB 0.543 63.735 63.200 -0.013 0.000 1.029 149 S HN 0.414 nan 8.310 nan 0.000 0.485 150 V N 5.367 125.272 119.914 -0.015 0.000 2.815 150 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 150 V C 0.438 176.523 176.094 -0.015 0.000 1.064 150 V CA -0.640 61.651 62.300 -0.014 0.000 0.952 150 V CB 1.963 33.777 31.823 -0.014 0.000 1.020 150 V HN 0.891 nan 8.190 nan 0.000 0.439 151 N N 2.265 120.957 118.700 -0.013 0.000 2.176 151 N HA 0.103 4.843 4.740 -0.000 0.000 0.187 151 N C -0.211 175.291 175.510 -0.014 0.000 1.043 151 N CA 0.901 53.943 53.050 -0.013 0.000 0.851 151 N CB 0.242 38.722 38.487 -0.012 0.000 1.018 151 N HN 0.714 nan 8.380 nan 0.000 0.436 152 D N -0.069 120.323 120.400 -0.012 0.000 2.601 152 D HA 0.373 5.013 4.640 -0.000 0.000 0.230 152 D C -0.671 175.622 176.300 -0.012 0.000 1.106 152 D CA -0.262 53.730 54.000 -0.012 0.000 0.873 152 D CB 3.005 43.799 40.800 -0.011 0.000 1.515 152 D HN -0.060 nan 8.370 nan 0.000 0.468 153 M N 0.535 120.128 119.600 -0.012 0.000 2.501 153 M HA 0.310 4.790 4.480 -0.000 0.000 0.293 153 M C -1.641 174.653 176.300 -0.010 0.000 1.192 153 M CA -0.338 54.955 55.300 -0.011 0.000 0.886 153 M CB 2.615 35.208 32.600 -0.012 0.000 1.710 153 M HN 0.180 nan 8.290 nan 0.000 0.457 154 T N 2.679 117.227 114.554 -0.010 0.000 2.890 154 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 154 T C -1.097 173.598 174.700 -0.009 0.000 0.993 154 T CA -0.524 61.571 62.100 -0.009 0.000 0.979 154 T CB 1.449 70.312 68.868 -0.008 0.000 0.967 154 T HN 0.392 nan 8.240 nan 0.000 0.441 155 V N 3.422 123.331 119.914 -0.008 0.000 2.384 155 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 155 V C 1.232 177.322 176.094 -0.006 0.000 1.020 155 V CA -0.473 61.823 62.300 -0.007 0.000 0.850 155 V CB 1.558 33.377 31.823 -0.007 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.857 118.553 115.700 -0.007 0.000 2.486 156 S HA 0.141 4.611 4.470 -0.000 0.000 0.220 156 S C 1.282 175.879 174.600 -0.005 0.000 1.011 156 S CA 0.487 58.683 58.200 -0.006 0.000 0.921 156 S CB 0.395 63.591 63.200 -0.008 0.000 0.785 156 S HN 0.807 nan 8.310 nan 0.000 0.517 157 G N 0.825 109.623 108.800 -0.005 0.000 2.766 157 G HA2 0.613 4.573 3.960 -0.000 0.000 0.206 157 G HA3 0.613 4.573 3.960 -0.000 0.000 0.206 157 G C -0.375 174.524 174.900 -0.002 0.000 2.072 157 G CA -0.076 45.022 45.100 -0.003 0.000 0.798 157 G HN 0.469 nan 8.290 nan 0.000 0.703 158 S N -1.125 114.574 115.700 -0.001 0.000 2.543 158 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 158 S C -1.237 173.362 174.600 -0.001 0.000 1.149 158 S CA -0.489 57.711 58.200 -0.001 0.000 0.866 158 S CB 1.611 64.811 63.200 0.001 0.000 1.111 158 S HN 0.376 nan 8.310 nan 0.000 0.457 159 I N 2.124 122.693 120.570 -0.002 0.000 2.331 159 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 159 I C -0.304 175.812 176.117 -0.002 0.000 0.998 159 I CA -0.313 60.985 61.300 -0.003 0.000 1.267 159 I CB 1.043 39.039 38.000 -0.006 0.000 1.386 159 I HN 0.564 nan 8.210 nan 0.000 0.476 160 D N 6.884 127.283 120.400 -0.002 0.000 2.428 160 D HA 0.334 4.974 4.640 -0.000 0.000 0.221 160 D C -0.448 175.850 176.300 -0.003 0.000 1.123 160 D CA -0.414 53.586 54.000 -0.000 0.000 0.869 160 D CB 0.796 41.597 40.800 0.002 0.000 1.032 160 D HN 0.291 nan 8.370 nan 0.000 0.506 161 V N 2.165 122.076 119.914 -0.005 0.000 2.617 161 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 161 V C -2.259 173.829 176.094 -0.009 0.000 1.048 161 V CA -2.059 60.235 62.300 -0.010 0.000 0.964 161 V CB 0.979 32.794 31.823 -0.014 0.000 1.004 161 V HN 0.377 nan 8.190 nan 0.000 0.466 162 P HA 0.292 nan 4.420 nan 0.000 0.267 162 P C -0.610 176.682 177.300 -0.014 0.000 1.209 162 P CA 0.065 63.159 63.100 -0.011 0.000 0.763 162 P CB 0.701 32.392 31.700 -0.015 0.000 0.816 163 V N 4.463 124.379 119.914 0.002 0.000 2.483 163 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 163 V C 0.167 176.284 176.094 0.038 0.000 1.035 163 V CA -0.423 61.886 62.300 0.014 0.000 0.896 163 V CB 1.428 33.267 31.823 0.026 0.000 0.986 163 V HN 0.472 nan 8.190 nan 0.000 0.447 164 Q N 2.101 121.940 119.800 0.065 0.000 2.304 164 Q HA 0.512 4.852 4.340 -0.000 0.000 0.270 164 Q C -0.756 175.460 176.000 0.359 0.000 1.035 164 Q CA -0.515 55.392 55.803 0.174 0.000 0.781 164 Q CB 2.719 31.514 28.738 0.094 0.000 1.261 164 Q HN 0.963 nan 8.270 nan 0.000 0.444 165 T N -0.045 114.681 114.554 0.287 0.000 2.895 165 T HA 0.796 5.146 4.350 -0.000 0.000 0.283 165 T C -0.639 174.072 174.700 0.019 0.000 1.014 165 T CA -0.769 61.439 62.100 0.181 0.000 1.037 165 T CB 1.478 70.398 68.868 0.086 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.528 122.631 121.223 -0.199 0.000 2.513 166 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 166 L C -0.898 175.835 176.870 -0.228 0.000 0.945 166 L CA -0.240 54.356 54.840 -0.407 0.000 0.848 166 L CB 2.733 44.093 42.059 -1.165 0.000 1.334 166 L HN 0.942 nan 8.230 nan 0.000 0.407 167 T N 3.514 117.981 114.554 -0.146 0.000 3.064 167 T HA 0.439 4.789 4.350 -0.000 0.000 0.367 167 T C -0.764 173.907 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.817 69.661 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.473 123.363 119.914 -0.040 0.000 2.406 168 V HA 0.253 4.373 4.120 -0.000 0.000 0.272 168 V C 0.421 176.540 176.094 0.042 0.000 1.043 168 V CA -0.724 61.577 62.300 0.001 0.000 0.915 168 V CB 1.178 33.003 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.092 124.323 120.200 0.052 0.000 1.893 169 E HA 0.242 4.592 4.350 -0.000 0.000 0.269 169 E C 1.140 177.792 176.600 0.086 0.000 1.129 169 E CA 0.006 56.445 56.400 0.066 0.000 0.904 169 E CB 1.234 30.964 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.007 125.887 122.820 0.099 0.000 2.032 170 A HA 0.033 4.353 4.320 -0.000 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.403 53.507 52.037 0.112 0.000 0.645 170 A CB -0.340 18.738 19.000 0.129 0.000 0.807 170 A HN 0.756 nan 8.150 nan 0.000 0.453 171 G N -2.554 106.291 108.800 0.075 0.000 2.541 171 G HA2 0.059 4.019 3.960 -0.000 0.000 0.686 171 G HA3 0.059 4.019 3.960 -0.000 0.000 0.686 171 G C 0.060 174.957 174.900 -0.004 0.000 1.286 171 G CA -0.041 45.085 45.100 0.044 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.914 117.763 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.486 4.740 -0.000 0.000 0.242 172 N C 1.549 176.998 175.510 -0.102 0.000 0.983 172 N CA 3.232 56.221 53.050 -0.103 0.000 0.934 172 N CB -1.026 37.350 38.487 -0.186 0.000 1.115 172 N HN 2.648 nan 8.380 nan 0.000 0.593 173 G N -0.496 108.275 108.800 -0.049 0.000 2.183 173 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.168 173 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.168 173 G C -0.420 174.487 174.900 0.011 0.000 1.008 173 G CA 0.123 45.208 45.100 -0.026 0.000 0.677 173 G HN 0.344 nan 8.290 nan 0.000 0.498 174 L N 1.202 122.442 121.223 0.029 0.000 2.307 174 L HA 0.819 5.159 4.340 -0.000 0.000 0.282 174 L C 0.019 176.970 176.870 0.136 0.000 1.051 174 L CA -0.563 54.337 54.840 0.101 0.000 0.804 174 L CB 1.667 43.804 42.059 0.129 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.598 124.512 119.800 0.191 0.000 2.353 175 Q HA 0.613 4.953 4.340 -0.000 0.000 0.268 175 Q C -1.962 174.171 176.000 0.222 0.000 1.045 175 Q CA -0.720 55.194 55.803 0.186 0.000 0.811 175 Q CB 1.701 30.554 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.658 123.964 121.223 0.137 0.000 2.362 176 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 176 L C -0.495 176.416 176.870 0.068 0.000 0.998 176 L CA -0.777 54.099 54.840 0.060 0.000 0.820 176 L CB 2.045 44.096 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.077 123.937 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 -0.000 0.000 0.254 177 Q C -1.429 174.601 176.000 0.051 0.000 1.032 177 Q CA -0.687 55.176 55.803 0.100 0.000 0.798 177 Q CB 1.479 30.354 28.738 0.228 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.271 123.502 121.223 0.013 0.000 2.325 178 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 178 L C 0.176 177.153 176.870 0.178 0.000 1.054 178 L CA -0.065 54.828 54.840 0.089 0.000 0.804 178 L CB 1.843 43.946 42.059 0.074 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.262 116.945 114.554 0.214 0.000 3.008 179 T HA 0.261 4.611 4.350 -0.000 0.000 0.328 179 T C -0.498 174.280 174.700 0.129 0.000 1.020 179 T CA -0.725 61.488 62.100 0.188 0.000 1.043 179 T CB 0.771 69.698 68.868 0.099 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.394 123.864 120.400 0.117 0.000 2.234 180 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 180 K C -0.700 175.843 176.600 -0.095 0.000 1.038 180 K CA -0.621 55.590 56.287 -0.127 0.000 0.888 180 K CB 0.609 32.784 32.500 -0.542 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.181 123.532 120.400 -0.081 0.000 2.345 181 K HA 0.146 4.466 4.320 -0.000 0.000 0.255 181 K C -0.355 176.210 176.600 -0.058 0.000 0.934 181 K CA -0.724 55.532 56.287 -0.051 0.000 0.801 181 K CB 1.316 33.803 32.500 -0.022 0.000 1.137 181 K HN 0.812 nan 8.250 nan 0.000 0.424 182 N N 2.480 121.148 118.700 -0.054 0.000 2.741 182 N HA -0.247 4.493 4.740 -0.000 0.000 0.250 182 N C -0.765 174.703 175.510 -0.070 0.000 1.115 182 N CA 0.979 53.998 53.050 -0.052 0.000 0.724 182 N CB -1.050 37.414 38.487 -0.039 0.000 1.090 182 N HN 0.954 nan 8.380 nan 0.000 0.558 183 N N -1.733 116.906 118.700 -0.101 0.000 2.714 183 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 183 N C 0.001 175.448 175.510 -0.106 0.000 1.117 183 N CA 1.514 54.488 53.050 -0.126 0.000 0.719 183 N CB -0.698 37.731 38.487 -0.096 0.000 1.081 183 N HN 0.791 nan 8.380 nan 0.000 0.557 184 D N -0.648 119.698 120.400 -0.091 0.000 3.018 184 D HA 0.140 4.780 4.640 -0.000 0.000 0.198 184 D C -0.092 176.203 176.300 -0.009 0.000 1.474 184 D CA -0.203 53.773 54.000 -0.040 0.000 1.429 184 D CB 0.085 40.858 40.800 -0.045 0.000 1.289 184 D HN 0.069 nan 8.370 nan 0.000 0.310 185 L N 2.515 123.753 121.223 0.023 0.000 2.319 185 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 185 L C -1.161 175.598 176.870 -0.184 0.000 1.099 185 L CA -0.123 54.708 54.840 -0.016 0.000 0.828 185 L CB 1.163 43.266 42.059 0.074 0.000 1.150 185 L HN 0.005 nan 8.230 nan 0.000 0.442 186 V N 6.699 126.382 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 186 V C -0.081 175.863 176.094 -0.251 0.000 1.042 186 V CA -0.568 61.518 62.300 -0.356 0.000 0.877 186 V CB 1.698 33.207 31.823 -0.523 0.000 0.996 186 V HN 0.565 nan 8.190 nan 0.000 0.425 187 I N 4.533 125.059 120.570 -0.074 0.000 2.354 187 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 187 I C -0.399 175.726 176.117 0.013 0.000 1.007 187 I CA -0.710 60.574 61.300 -0.027 0.000 1.167 187 I CB 1.817 39.803 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.324 127.239 119.914 0.001 0.000 2.461 188 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 188 V C 0.357 176.314 176.094 -0.227 0.000 1.047 188 V CA -0.488 61.753 62.300 -0.099 0.000 0.955 188 V CB 0.956 32.685 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.142 124.539 120.500 -0.172 0.000 2.265 189 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 189 R C -1.148 174.986 176.300 -0.276 0.000 0.969 189 R CA -0.399 55.602 56.100 -0.165 0.000 0.832 189 R CB 1.216 31.570 30.300 0.091 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.502 123.304 119.950 -0.247 0.000 2.427 190 F HA 0.334 4.861 4.527 -0.000 0.000 0.352 190 F C 0.121 175.613 175.800 -0.513 0.000 1.100 190 F CA 0.330 58.227 58.000 -0.171 0.000 1.191 190 F CB 0.451 39.456 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.308 120.423 119.950 0.275 0.000 2.662 191 F HA 0.732 5.259 4.527 -0.000 0.000 0.312 191 F C 0.518 176.403 175.800 0.141 0.000 1.113 191 F CA -0.666 57.437 58.000 0.172 0.000 0.951 191 F CB 1.614 40.678 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.742 109.735 108.800 0.321 0.000 2.482 192 G HA2 0.169 4.129 3.960 -0.000 0.000 0.214 192 G HA3 0.169 4.129 3.960 -0.000 0.000 0.214 192 G C -1.201 173.773 174.900 0.124 0.000 1.271 192 G CA -0.497 44.712 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.967 114.772 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 193 S C -0.322 174.260 174.600 -0.030 0.000 1.138 193 S CA 0.157 58.375 58.200 0.030 0.000 1.072 193 S CB 1.610 64.826 63.200 0.028 0.000 1.097 193 S HN 1.616 nan 8.310 nan 0.000 0.468 194 V N 4.401 124.268 119.914 -0.079 0.000 2.614 194 V HA 0.736 4.856 4.120 -0.000 0.000 0.291 194 V C -0.099 175.864 176.094 -0.218 0.000 1.049 194 V CA 0.427 62.609 62.300 -0.195 0.000 1.038 194 V CB 1.142 32.745 31.823 -0.368 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.494 119.051 115.700 -0.239 0.000 2.541 195 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 195 S C -0.580 173.871 174.600 -0.249 0.000 1.133 195 S CA -0.652 57.414 58.200 -0.222 0.000 0.876 195 S CB 1.244 64.355 63.200 -0.148 0.000 1.105 195 S HN 1.015 nan 8.310 nan 0.000 0.470 196 N N -0.409 118.140 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 -0.000 0.000 0.265 196 N C -1.269 174.044 175.510 -0.328 0.000 1.100 196 N CA 0.929 53.826 53.050 -0.255 0.000 0.715 196 N CB -1.259 37.111 38.487 -0.196 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.032 120.354 120.570 -0.413 0.000 2.752 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 197 I C -0.969 174.888 176.117 -0.432 0.000 1.219 197 I CA -0.339 60.661 61.300 -0.501 0.000 1.030 197 I CB 1.940 39.493 38.000 -0.744 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.460 124.048 119.800 -0.353 0.000 2.297 198 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 198 Q C -1.025 175.083 176.000 0.179 0.000 1.051 198 Q CA -1.197 54.507 55.803 -0.165 0.000 0.869 198 Q CB 1.888 30.367 28.738 -0.432 0.000 1.346 198 Q HN 0.508 nan 8.270 nan 0.000 0.457 199 K N -0.349 120.185 120.400 0.223 0.000 2.412 199 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 199 K C 0.555 177.081 176.600 -0.123 0.000 1.027 199 K CA 0.459 56.826 56.287 0.135 0.000 0.989 199 K CB 0.222 32.817 32.500 0.159 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.364 110.667 108.800 -0.829 0.000 2.179 200 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 200 G C -0.764 173.810 174.900 -0.544 0.000 0.977 200 G CA -0.104 44.217 45.100 -1.297 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 0.999 122.084 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 -0.000 0.000 0.316 201 W C 0.602 177.046 176.519 -0.125 0.000 1.164 201 W CA -0.753 56.488 57.345 -0.174 0.000 1.204 201 W CB 0.568 29.961 29.460 -0.112 0.000 1.213 201 W HN 0.223 nan 8.180 nan 0.000 0.539 202 N N 2.662 121.410 118.700 0.079 0.000 2.492 202 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 202 N C -0.268 175.329 175.510 0.145 0.000 1.215 202 N CA 0.042 53.133 53.050 0.069 0.000 0.923 202 N CB 0.442 38.963 38.487 0.057 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.472 122.136 119.600 0.107 0.000 2.146 203 M HA 0.055 4.535 4.480 -0.000 0.000 0.352 203 M C 1.629 178.021 176.300 0.153 0.000 1.343 203 M CA -0.347 55.018 55.300 0.109 0.000 1.115 203 M CB 1.065 33.724 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.660 118.434 115.700 0.123 0.000 2.381 204 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 204 S C 1.153 175.838 174.600 0.142 0.000 1.052 204 S CA 1.189 59.463 58.200 0.123 0.000 1.068 204 S CB -1.042 62.194 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.294 110.172 108.800 0.131 0.000 2.468 205 G HA2 0.410 4.370 3.960 -0.000 0.000 0.264 205 G HA3 0.410 4.370 3.960 -0.000 0.000 0.264 205 G C -0.172 174.857 174.900 0.214 0.000 1.460 205 G CA -0.060 45.119 45.100 0.131 0.000 1.060 205 G HN 0.436 nan 8.290 nan 0.000 0.543 206 T N 0.158 114.817 114.554 0.174 0.000 2.937 206 T HA 0.111 4.461 4.350 -0.000 0.000 0.316 206 T C -0.593 174.322 174.700 0.359 0.000 1.079 206 T CA 0.337 62.559 62.100 0.205 0.000 1.131 206 T CB 0.528 69.465 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.200 122.517 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 -0.000 0.000 0.347 207 W C -0.366 176.173 176.519 0.033 0.000 1.136 207 W CA -1.318 56.049 57.345 0.037 0.000 1.286 207 W CB 0.345 29.829 29.460 0.039 0.000 1.253 207 W HN 0.327 nan 8.180 nan 0.000 0.617 208 V N 3.207 123.247 119.914 0.210 0.000 2.585 208 V HA -0.076 4.044 4.120 -0.000 0.000 0.296 208 V C -0.037 176.168 176.094 0.185 0.000 1.035 208 V CA -0.327 62.058 62.300 0.140 0.000 1.084 208 V CB -0.314 31.567 31.823 0.097 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.148 123.639 120.400 0.151 0.000 2.423 209 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 209 D C 1.182 177.624 176.300 0.236 0.000 1.142 209 D CA -0.073 54.033 54.000 0.177 0.000 0.884 209 D CB 0.471 41.358 40.800 0.146 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.937 122.553 120.500 0.193 0.000 2.119 210 R HA -0.143 4.197 4.340 -0.000 0.000 0.246 210 R C -0.858 175.546 176.300 0.174 0.000 1.146 210 R CA 1.389 57.590 56.100 0.168 0.000 0.962 210 R CB -0.716 29.658 30.300 0.124 0.000 0.863 210 R HN 0.426 nan 8.270 nan 0.000 0.442 211 P HA -0.066 nan 4.420 nan 0.000 0.230 211 P C 0.180 177.483 177.300 0.004 0.000 1.158 211 P CA 1.140 64.299 63.100 0.098 0.000 0.769 211 P CB 0.106 31.862 31.700 0.094 0.000 0.807 212 F N -1.243 118.766 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 -0.000 0.000 0.304 212 F C 1.234 177.148 175.800 0.190 0.000 1.094 212 F CA -0.417 57.665 58.000 0.136 0.000 1.275 212 F CB 0.183 39.260 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.435 123.103 120.500 0.280 0.000 2.442 213 R HA 0.153 4.493 4.340 -0.000 0.000 0.291 213 R C -2.355 174.059 176.300 0.191 0.000 1.069 213 R CA -1.420 54.800 56.100 0.200 0.000 1.022 213 R CB -0.106 30.285 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.141 nan 4.420 nan 0.000 0.280 214 P C -0.324 177.041 177.300 0.108 0.000 1.272 214 P CA -0.349 62.864 63.100 0.187 0.000 0.819 214 P CB 1.001 32.799 31.700 0.163 0.000 1.122 215 A N 0.497 123.380 122.820 0.105 0.000 1.929 215 A HA 0.296 4.616 4.320 -0.000 0.000 0.216 215 A C 1.203 178.818 177.584 0.052 0.000 1.176 215 A CA 1.718 53.798 52.037 0.071 0.000 0.628 215 A CB -0.997 18.042 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.495 121.356 122.820 0.051 0.000 2.435 216 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 216 A C -0.207 177.379 177.584 0.003 0.000 1.147 216 A CA -0.206 51.847 52.037 0.027 0.000 0.775 216 A CB 0.732 19.749 19.000 0.028 0.000 1.340 216 A HN 0.925 nan 8.150 nan 0.000 0.427 217 V N 1.719 121.625 119.914 -0.013 0.000 2.458 217 V HA 0.157 4.277 4.120 -0.000 0.000 0.287 217 V C -0.531 175.533 176.094 -0.050 0.000 1.009 217 V CA 0.356 62.635 62.300 -0.034 0.000 1.091 217 V CB 0.298 32.107 31.823 -0.023 0.000 0.960 217 V HN 0.710 nan 8.190 nan 0.000 0.476 218 Q N 5.113 124.854 119.800 -0.098 0.000 2.340 218 Q HA 0.378 4.718 4.340 -0.000 0.000 0.259 218 Q C -0.209 175.747 176.000 -0.074 0.000 0.964 218 Q CA -0.082 55.649 55.803 -0.121 0.000 0.900 218 Q CB 1.634 30.198 28.738 -0.289 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.810 119.490 115.700 -0.033 0.000 2.400 219 S HA 0.395 4.865 4.470 -0.000 0.000 0.295 219 S C 0.140 174.756 174.600 0.027 0.000 1.113 219 S CA -0.443 57.782 58.200 0.042 0.000 1.064 219 S CB 0.154 63.276 63.200 -0.130 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.885 125.183 121.223 0.124 0.000 2.305 220 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 220 L C -0.425 176.512 176.870 0.110 0.000 1.013 220 L CA -0.916 53.993 54.840 0.115 0.000 0.819 220 L CB 1.470 43.616 42.059 0.145 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.458 122.351 119.914 -0.036 0.000 2.530 221 V HA 0.614 4.734 4.120 -0.000 0.000 0.282 221 V C 0.770 176.590 176.094 -0.456 0.000 1.048 221 V CA -0.200 61.949 62.300 -0.252 0.000 0.997 221 V CB 1.095 32.792 31.823 -0.210 0.000 0.987 221 V HN 0.897 nan 8.190 nan 0.000 0.477 222 G N 2.302 110.370 108.800 -1.220 0.000 3.013 222 G HA2 0.612 4.572 3.960 -0.000 0.000 0.278 222 G HA3 0.612 4.572 3.960 -0.000 0.000 0.278 222 G C -1.423 172.782 174.900 -1.158 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.683 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.717 117.911 119.070 -0.736 0.000 2.894 223 H HA 0.399 4.955 4.556 -0.000 0.000 0.367 223 H C -1.298 173.972 175.328 -0.098 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.920 31.589 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.414 122.121 119.950 -0.405 0.000 2.413 224 F HA 0.328 4.855 4.527 -0.000 0.000 0.359 224 F C 1.058 176.708 175.800 -0.249 0.000 1.122 224 F CA -0.370 57.502 58.000 -0.214 0.000 1.160 224 F CB 0.690 39.598 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.894 125.796 122.820 0.138 0.000 2.548 225 A HA 0.406 4.726 4.320 -0.000 0.000 0.247 225 A C 1.365 179.029 177.584 0.132 0.000 1.067 225 A CA 0.611 52.747 52.037 0.165 0.000 0.757 225 A CB -0.716 18.371 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.210 111.100 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 226 G C 0.403 175.365 174.900 0.102 0.000 0.977 226 G CA 0.758 45.925 45.100 0.111 0.000 0.641 226 G HN 0.957 nan 8.290 nan 0.000 0.533 227 R N -0.535 120.036 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.021 176.426 176.300 0.176 0.000 1.351 227 R CA -0.181 55.972 56.100 0.089 0.000 1.052 227 R CB 0.505 30.820 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.154 119.338 120.400 0.153 0.000 2.479 228 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 228 D C -0.230 176.193 176.300 0.205 0.000 1.177 228 D CA -0.217 53.920 54.000 0.228 0.000 0.830 228 D CB 0.214 41.096 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.054 113.587 114.554 0.146 0.000 2.875 229 T HA 0.633 4.983 4.350 -0.000 0.000 0.284 229 T C 0.304 175.191 174.700 0.311 0.000 0.995 229 T CA -0.606 61.614 62.100 0.200 0.000 1.060 229 T CB 1.823 70.763 68.868 0.120 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.541 117.435 115.700 0.323 0.000 2.671 230 S HA 0.910 5.380 4.470 -0.000 0.000 0.299 230 S C -0.870 173.862 174.600 0.220 0.000 1.116 230 S CA -1.074 57.230 58.200 0.173 0.000 0.912 230 S CB 1.351 64.599 63.200 0.080 0.000 1.130 230 S HN 1.084 nan 8.310 nan 0.000 0.501 231 F N -1.505 118.296 119.950 -0.249 0.000 2.664 231 F HA 0.789 5.316 4.527 -0.000 0.000 0.317 231 F C -0.894 174.707 175.800 -0.331 0.000 1.108 231 F CA -0.905 56.886 58.000 -0.349 0.000 0.957 231 F CB 1.468 40.105 39.000 -0.605 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.416 120.278 119.070 -0.346 0.000 2.954 232 H HA 0.656 5.212 4.556 -0.000 0.000 0.361 232 H C -2.107 173.161 175.328 -0.101 0.000 1.122 232 H CA -1.063 54.821 56.048 -0.272 0.000 1.217 232 H CB 2.187 31.832 29.762 -0.195 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.713 121.279 120.570 -0.007 0.000 2.433 233 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 233 I C -0.944 175.253 176.117 0.132 0.000 1.001 233 I CA -0.690 60.650 61.300 0.067 0.000 1.119 233 I CB 1.789 39.953 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.036 127.532 120.400 0.160 0.000 2.380 234 D HA 0.395 5.035 4.640 -0.000 0.000 0.230 234 D C -0.112 176.213 176.300 0.042 0.000 1.154 234 D CA 0.183 54.266 54.000 0.138 0.000 0.859 234 D CB 1.074 42.011 40.800 0.228 0.000 1.045 234 D HN 0.517 nan 8.370 nan 0.000 0.495 235 I N 3.402 123.946 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 4.170 -0.000 0.000 0.297 235 I C 0.638 176.688 176.117 -0.112 0.000 1.143 235 I CA -0.600 60.632 61.300 -0.115 0.000 1.271 235 I CB -0.041 37.839 38.000 -0.199 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.761 126.402 118.700 -0.100 0.000 2.415 236 N HA 0.083 4.823 4.740 -0.000 0.000 0.248 236 N C -1.620 173.856 175.510 -0.057 0.000 1.271 236 N CA -1.157 51.849 53.050 -0.074 0.000 0.913 236 N CB 0.393 38.827 38.487 -0.088 0.000 1.129 236 N HN 0.220 nan 8.380 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.222 237 P C 0.715 178.043 177.300 0.048 0.000 1.147 237 P CA 1.054 64.167 63.100 0.023 0.000 0.790 237 P CB 0.081 31.802 31.700 0.034 0.000 0.780 238 N N -1.033 117.691 118.700 0.039 0.000 2.461 238 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 238 N C 1.329 176.936 175.510 0.160 0.000 1.134 238 N CA 1.016 54.140 53.050 0.123 0.000 0.878 238 N CB -0.797 37.798 38.487 0.179 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.063 108.870 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 239 G C 0.013 174.700 174.900 -0.356 0.000 0.987 239 G CA 0.289 45.394 45.100 0.008 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.265 115.440 115.700 -0.875 0.000 2.531 240 S HA 0.605 5.075 4.470 -0.000 0.000 0.279 240 S C 0.055 174.304 174.600 -0.585 0.000 1.305 240 S CA -0.239 57.134 58.200 -1.377 0.000 1.058 240 S CB 1.359 63.707 63.200 -1.419 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.092 123.397 120.570 -0.440 0.000 2.306 241 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 241 I C 0.153 176.236 176.117 -0.058 0.000 1.036 241 I CA -0.176 61.038 61.300 -0.143 0.000 1.221 241 I CB 1.139 39.121 38.000 -0.030 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.371 119.924 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.438 174.263 174.700 0.000 0.000 0.957 242 T CA -0.418 61.680 62.100 -0.003 0.000 1.002 242 T CB 0.703 69.596 68.868 0.041 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.784 124.943 121.300 -0.234 0.000 2.216 243 W HA 0.211 4.871 4.660 -0.000 0.000 0.326 243 W C -1.263 174.972 176.519 -0.474 0.000 1.319 243 W CA -0.834 56.388 57.345 -0.205 0.000 1.213 243 W CB 0.485 29.868 29.460 -0.128 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.718 125.512 121.300 -0.843 0.000 1.832 244 W HA 0.294 4.954 4.660 -0.000 0.000 0.297 244 W C 0.660 176.789 176.519 -0.649 0.000 0.891 244 W CA -0.407 56.543 57.345 -0.659 0.000 2.000 244 W CB 0.313 29.317 29.460 -0.760 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.470 108.711 108.800 -0.932 0.000 2.671 245 G HA2 0.665 4.625 3.960 -0.000 0.000 0.275 245 G HA3 0.665 4.625 3.960 -0.000 0.000 0.275 245 G C -0.361 174.692 174.900 0.255 0.000 1.368 245 G CA -0.537 44.406 45.100 -0.262 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.389 122.652 122.820 0.367 0.000 2.351 246 A HA 0.465 4.785 4.320 -0.000 0.000 0.257 246 A C 0.252 178.029 177.584 0.320 0.000 1.087 246 A CA -0.527 51.679 52.037 0.282 0.000 0.798 246 A CB 0.020 19.118 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.556 119.354 118.700 0.162 0.000 2.411 247 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 247 N C -0.685 174.796 175.510 -0.050 0.000 1.266 247 N CA 0.729 53.802 53.050 0.039 0.000 0.889 247 N CB -0.019 38.460 38.487 -0.014 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.661 122.141 120.570 -0.151 0.000 2.377 248 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 248 I C 0.602 176.592 176.117 -0.213 0.000 0.987 248 I CA -0.917 60.259 61.300 -0.207 0.000 1.185 248 I CB 1.226 39.054 38.000 -0.287 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.175 125.472 120.400 -0.172 0.000 2.403 249 D HA 0.155 4.795 4.640 -0.000 0.000 0.278 249 D C 0.787 176.997 176.300 -0.150 0.000 1.230 249 D CA -0.359 53.550 54.000 -0.151 0.000 1.062 249 D CB 0.551 41.280 40.800 -0.119 0.000 1.119 249 D HN 0.303 nan 8.370 nan 0.000 0.557 250 K N -1.242 119.085 120.400 -0.122 0.000 2.209 250 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 250 K C 0.211 176.751 176.600 -0.099 0.000 1.048 250 K CA 0.947 57.170 56.287 -0.107 0.000 0.940 250 K CB -0.465 31.983 32.500 -0.086 0.000 0.729 250 K HN 0.414 nan 8.250 nan 0.000 0.451 251 T N 4.233 118.728 114.554 -0.098 0.000 2.799 251 T HA 0.122 4.472 4.350 -0.000 0.000 0.296 251 T C -2.387 172.254 174.700 -0.099 0.000 0.947 251 T CA -1.275 60.773 62.100 -0.087 0.000 1.141 251 T CB 0.987 69.807 68.868 -0.081 0.000 0.891 251 T HN 0.043 nan 8.240 nan 0.000 0.533 252 P HA 0.491 nan 4.420 nan 0.000 0.292 252 P C -0.881 176.389 177.300 -0.051 0.000 1.287 252 P CA -0.657 62.398 63.100 -0.074 0.000 0.800 252 P CB 0.562 32.230 31.700 -0.053 0.000 0.945 253 I N 1.966 122.510 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 253 I C 0.620 176.804 176.117 0.112 0.000 0.992 253 I CA -1.010 60.298 61.300 0.012 0.000 1.154 253 I CB 1.554 39.505 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.227 127.117 122.820 0.116 0.000 2.545 254 A HA 0.424 4.744 4.320 -0.000 0.000 0.253 254 A C 0.460 178.140 177.584 0.159 0.000 1.074 254 A CA 0.030 52.143 52.037 0.128 0.000 0.760 254 A CB -0.508 18.561 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.050 116.670 114.554 0.110 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.316 174.457 174.700 0.122 0.000 0.988 255 T CA -0.939 61.198 62.100 0.062 0.000 0.957 255 T CB 1.073 69.866 68.868 -0.126 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.644 122.203 120.500 0.099 0.000 2.725 256 R HA 0.904 5.244 4.340 -0.000 0.000 0.277 256 R C -0.126 176.203 176.300 0.048 0.000 0.987 256 R CA -0.728 55.389 56.100 0.028 0.000 0.901 256 R CB 2.199 32.504 30.300 0.009 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.165 110.019 108.800 0.091 0.000 2.347 257 G HA2 0.118 4.078 3.960 -0.000 0.000 0.303 257 G HA3 0.118 4.078 3.960 -0.000 0.000 0.303 257 G C -1.880 173.148 174.900 0.214 0.000 1.481 257 G CA -0.918 44.274 45.100 0.153 0.000 0.914 257 G HN 0.353 nan 8.290 nan 0.000 0.638 258 N N -0.717 118.048 118.700 0.108 0.000 2.314 258 N HA 0.745 5.485 4.740 -0.000 0.000 0.294 258 N C -0.029 175.511 175.510 0.050 0.000 1.029 258 N CA 0.271 53.343 53.050 0.038 0.000 0.845 258 N CB 2.180 40.669 38.487 0.003 0.000 1.321 258 N HN 1.007 nan 8.380 nan 0.000 0.481 259 G N 0.054 108.866 108.800 0.020 0.000 2.707 259 G HA2 0.504 4.464 3.960 -0.000 0.000 0.299 259 G HA3 0.504 4.464 3.960 -0.000 0.000 0.299 259 G C -1.007 173.916 174.900 0.040 0.000 1.442 259 G CA -0.392 44.733 45.100 0.041 0.000 1.009 259 G HN 0.383 nan 8.290 nan 0.000 0.515 260 S N 0.462 116.165 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 -0.000 0.000 0.297 260 S C -0.951 173.635 174.600 -0.023 0.000 1.118 260 S CA -0.502 57.664 58.200 -0.056 0.000 1.074 260 S CB 1.047 64.159 63.200 -0.147 0.000 1.038 260 S HN 0.831 nan 8.310 nan 0.000 0.498 261 Y N -0.425 119.749 120.300 -0.210 0.000 2.609 261 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 261 Y C -2.065 173.735 175.900 -0.167 0.000 1.129 261 Y CA -1.714 56.257 58.100 -0.216 0.000 1.040 261 Y CB 0.533 38.947 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.010 123.002 119.950 0.070 0.000 2.420 262 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 262 F C 0.929 176.785 175.800 0.093 0.000 1.113 262 F CA -1.236 56.756 58.000 -0.014 0.000 1.059 262 F CB 1.377 40.378 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.156 121.850 120.570 0.207 0.000 2.206 263 I HA -0.118 4.052 4.170 -0.000 0.000 0.239 263 I C 1.247 177.440 176.117 0.127 0.000 1.078 263 I CA 0.830 62.238 61.300 0.180 0.000 1.367 263 I CB -0.168 37.882 38.000 0.083 0.000 1.078 263 I HN 0.469 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543