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 4tss_1_A DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.218 63.200 0.031 0.000 0.593 2 T N 2.095 116.672 114.554 0.038 0.000 2.849 2 T HA 0.768 5.114 4.350 -0.007 0.000 0.272 2 T C -0.753 173.966 174.700 0.033 0.000 1.046 2 T CA 0.099 62.223 62.100 0.041 0.000 0.983 2 T CB 1.012 69.914 68.868 0.057 0.000 1.721 2 T HN 0.668 nan 8.240 nan 0.000 0.594 3 N N -1.544 117.175 118.700 0.031 0.000 2.927 3 N HA 0.312 5.048 4.740 -0.007 0.000 0.248 3 N C -0.195 175.327 175.510 0.021 0.000 1.443 3 N CA -0.725 52.340 53.050 0.024 0.000 0.870 3 N CB 0.456 38.954 38.487 0.018 0.000 1.444 3 N HN 0.518 nan 8.380 nan 0.000 0.519 4 D N -0.234 120.176 120.400 0.017 0.000 2.220 4 D HA -0.274 4.362 4.640 -0.007 0.000 0.198 4 D C 1.201 177.502 176.300 0.003 0.000 1.001 4 D CA 1.694 55.702 54.000 0.014 0.000 0.875 4 D CB -0.146 40.661 40.800 0.012 0.000 0.921 4 D HN 0.678 nan 8.370 nan 0.000 0.454 5 N N -0.992 117.705 118.700 -0.004 0.000 2.348 5 N HA -0.125 4.611 4.740 -0.007 0.000 0.185 5 N C 1.212 176.691 175.510 -0.052 0.000 1.019 5 N CA 1.114 54.151 53.050 -0.022 0.000 0.880 5 N CB 0.116 38.595 38.487 -0.013 0.000 0.965 5 N HN 0.201 nan 8.380 nan 0.000 0.437 6 I N -0.298 120.254 120.570 -0.029 0.000 3.194 6 I HA 0.010 4.176 4.170 -0.007 0.000 0.271 6 I C 1.806 177.927 176.117 0.006 0.000 1.150 6 I CA 0.471 61.745 61.300 -0.044 0.000 1.440 6 I CB -0.983 37.036 38.000 0.031 0.000 1.276 6 I HN 0.127 nan 8.210 nan 0.000 0.457 7 K N 1.306 121.730 120.400 0.039 0.000 2.044 7 K HA -0.220 4.096 4.320 -0.007 0.000 0.210 7 K C 1.527 178.171 176.600 0.072 0.000 1.049 7 K CA 1.957 58.283 56.287 0.065 0.000 0.927 7 K CB -0.198 32.334 32.500 0.054 0.000 0.713 7 K HN 0.245 nan 8.250 nan 0.000 0.443 8 D N 0.898 121.326 120.400 0.047 0.000 2.178 8 D HA -0.070 4.566 4.640 -0.007 0.000 0.202 8 D C 1.901 178.251 176.300 0.084 0.000 0.974 8 D CA 0.788 54.824 54.000 0.060 0.000 0.841 8 D CB -0.083 40.734 40.800 0.028 0.000 0.953 8 D HN 0.115 nan 8.370 nan 0.000 0.478 9 L N 0.186 121.421 121.223 0.020 0.000 2.217 9 L HA -0.075 4.261 4.340 -0.007 0.000 0.211 9 L C 2.176 179.191 176.870 0.240 0.000 1.107 9 L CA 0.244 55.117 54.840 0.054 0.000 0.783 9 L CB -0.095 41.757 42.059 -0.345 0.000 0.919 9 L HN 0.092 nan 8.230 nan 0.000 0.442 10 L N 0.036 121.376 121.223 0.194 0.000 2.093 10 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 10 L C 1.854 178.906 176.870 0.304 0.000 1.085 10 L CA 1.848 56.897 54.840 0.348 0.000 0.755 10 L CB -0.415 41.798 42.059 0.257 0.000 0.904 10 L HN 0.171 nan 8.230 nan 0.000 0.435 11 D N -1.162 119.373 120.400 0.225 0.000 2.081 11 D HA -0.298 4.338 4.640 -0.007 0.000 0.194 11 D C 1.932 178.357 176.300 0.207 0.000 0.986 11 D CA 1.734 55.848 54.000 0.190 0.000 0.837 11 D CB -0.525 40.367 40.800 0.153 0.000 0.985 11 D HN 0.513 nan 8.370 nan 0.000 0.448 12 W N 0.215 121.508 121.300 -0.012 0.000 2.350 12 W HA -0.245 4.411 4.660 -0.006 0.000 0.289 12 W C 1.009 177.425 176.519 -0.171 0.000 1.215 12 W CA 1.015 58.268 57.345 -0.153 0.000 1.236 12 W CB -0.467 28.832 29.460 -0.269 0.000 1.130 12 W HN 0.187 nan 8.180 nan 0.000 0.541 13 Y N 0.822 121.424 120.300 0.503 0.000 2.490 13 Y HA -0.114 4.432 4.550 -0.007 0.000 0.285 13 Y C 2.995 179.067 175.900 0.286 0.000 1.117 13 Y CA 1.726 60.117 58.100 0.486 0.000 1.262 13 Y CB -0.719 38.108 38.460 0.611 0.000 1.043 13 Y HN -0.045 nan 8.280 nan 0.000 0.553 14 S N -1.123 114.777 115.700 0.333 0.000 2.439 14 S HA -0.041 4.425 4.470 -0.007 0.000 0.224 14 S C 1.584 176.262 174.600 0.131 0.000 1.029 14 S CA 0.307 58.673 58.200 0.277 0.000 0.946 14 S CB -0.851 62.495 63.200 0.243 0.000 0.797 14 S HN 0.301 nan 8.310 nan 0.000 0.504 15 S N 1.595 117.318 115.700 0.039 0.000 2.852 15 S HA 0.494 4.960 4.470 -0.007 0.000 0.242 15 S C 0.741 175.300 174.600 -0.068 0.000 1.477 15 S CA -0.050 58.133 58.200 -0.028 0.000 1.126 15 S CB -1.107 62.026 63.200 -0.112 0.000 0.699 15 S HN 1.056 nan 8.310 nan 0.000 0.437 16 G N -0.175 108.586 108.800 -0.065 0.000 2.759 16 G HA2 0.521 4.477 3.960 -0.007 0.000 0.297 16 G HA3 0.521 4.477 3.960 -0.007 0.000 0.297 16 G C -0.454 174.368 174.900 -0.129 0.000 1.434 16 G CA -0.317 44.812 45.100 0.047 0.000 0.980 16 G HN 0.969 nan 8.290 nan 0.000 0.531 17 S N 0.853 116.561 115.700 0.014 0.000 2.617 17 S HA 0.486 4.952 4.470 -0.007 0.000 0.255 17 S C -0.309 174.157 174.600 -0.222 0.000 1.318 17 S CA -0.140 57.919 58.200 -0.235 0.000 0.978 17 S CB 1.074 64.288 63.200 0.023 0.000 0.961 17 S HN 0.477 nan 8.310 nan 0.000 0.582 18 D N -0.529 119.692 120.400 -0.299 0.000 2.449 18 D HA 0.691 5.327 4.640 -0.007 0.000 0.250 18 D C -0.903 175.144 176.300 -0.422 0.000 1.050 18 D CA -0.359 53.367 54.000 -0.457 0.000 1.024 18 D CB 1.535 41.995 40.800 -0.568 0.000 1.218 18 D HN 0.617 nan 8.370 nan 0.000 0.566 19 T N 0.746 114.928 114.554 -0.619 0.000 3.337 19 T HA 0.295 4.641 4.350 -0.007 0.000 0.321 19 T C -0.929 173.558 174.700 -0.355 0.000 0.852 19 T CA -0.478 61.422 62.100 -0.334 0.000 1.242 19 T CB -0.334 68.410 68.868 -0.206 0.000 0.979 19 T HN 0.088 nan 8.240 nan 0.000 0.508 20 F N 1.563 121.505 119.950 -0.014 0.000 2.403 20 F HA 0.855 5.378 4.527 -0.008 0.000 0.326 20 F C 1.276 177.070 175.800 -0.010 0.000 1.099 20 F CA -0.594 57.400 58.000 -0.009 0.000 1.036 20 F CB 1.233 40.233 39.000 -0.001 0.000 1.336 20 F HN 0.423 nan 8.300 nan 0.000 0.497 21 T N -3.590 111.087 114.554 0.205 0.000 2.769 21 T HA 0.291 4.637 4.350 -0.007 0.000 0.306 21 T C -0.648 174.084 174.700 0.052 0.000 1.400 21 T CA -1.304 60.851 62.100 0.091 0.000 1.007 21 T CB 0.967 69.867 68.868 0.053 0.000 1.392 21 T HN 0.564 nan 8.240 nan 0.000 0.500 22 N N 0.492 119.201 118.700 0.015 0.000 2.696 22 N HA -0.151 4.585 4.740 -0.007 0.000 0.254 22 N C -0.293 175.204 175.510 -0.021 0.000 0.988 22 N CA 1.033 54.078 53.050 -0.008 0.000 0.775 22 N CB -0.843 37.643 38.487 -0.002 0.000 0.933 22 N HN 0.633 nan 8.380 nan 0.000 0.539 23 S N -0.240 115.440 115.700 -0.034 0.000 2.652 23 S HA 0.292 4.758 4.470 -0.007 0.000 0.270 23 S C 0.552 175.108 174.600 -0.074 0.000 1.243 23 S CA -0.692 57.471 58.200 -0.061 0.000 0.999 23 S CB 1.775 64.921 63.200 -0.090 0.000 0.973 23 S HN 0.142 nan 8.310 nan 0.000 0.544 24 E N 0.178 120.335 120.200 -0.071 0.000 2.254 24 E HA 0.521 4.867 4.350 -0.007 0.000 0.258 24 E C -1.177 175.392 176.600 -0.052 0.000 1.033 24 E CA -0.726 55.640 56.400 -0.057 0.000 0.893 24 E CB 1.350 31.025 29.700 -0.041 0.000 1.204 24 E HN 0.265 nan 8.360 nan 0.000 0.425 25 V N 2.460 122.359 119.914 -0.026 0.000 2.384 25 V HA 0.143 4.259 4.120 -0.007 0.000 0.287 25 V C 0.772 176.870 176.094 0.005 0.000 1.020 25 V CA -0.318 61.982 62.300 0.001 0.000 0.850 25 V CB 1.272 33.121 31.823 0.043 0.000 0.987 25 V HN 0.615 nan 8.190 nan 0.000 0.436 26 L N 2.818 124.041 121.223 0.000 0.000 2.592 26 L HA 0.412 4.748 4.340 -0.007 0.000 0.227 26 L C -0.065 176.812 176.870 0.012 0.000 1.127 26 L CA 0.614 55.454 54.840 -0.001 0.000 0.884 26 L CB -0.012 42.037 42.059 -0.016 0.000 1.065 26 L HN 0.789 nan 8.230 nan 0.000 0.457 27 D N -1.581 118.836 120.400 0.027 0.000 3.008 27 D HA 0.058 4.694 4.640 -0.007 0.000 0.264 27 D C -1.248 175.085 176.300 0.054 0.000 1.035 27 D CA -0.385 53.635 54.000 0.034 0.000 0.749 27 D CB 0.684 41.500 40.800 0.026 0.000 2.193 27 D HN -0.178 nan 8.370 nan 0.000 0.466 28 N N 1.452 120.184 118.700 0.053 0.000 2.573 28 N HA 0.527 5.263 4.740 -0.007 0.000 0.262 28 N C -1.684 173.853 175.510 0.045 0.000 1.029 28 N CA -0.244 52.845 53.050 0.064 0.000 0.882 28 N CB 1.574 40.099 38.487 0.063 0.000 1.204 28 N HN 0.231 nan 8.380 nan 0.000 0.519 29 S N 1.498 117.231 115.700 0.055 0.000 2.739 29 S HA 0.465 4.931 4.470 -0.007 0.000 0.306 29 S C -0.517 174.110 174.600 0.045 0.000 1.115 29 S CA -0.641 57.583 58.200 0.040 0.000 0.985 29 S CB 1.102 64.324 63.200 0.037 0.000 1.133 29 S HN 0.536 nan 8.310 nan 0.000 0.541 30 L N 2.716 123.957 121.223 0.030 0.000 2.628 30 L HA 0.273 4.609 4.340 -0.007 0.000 0.274 30 L C 1.343 178.249 176.870 0.061 0.000 1.209 30 L CA 1.300 56.157 54.840 0.028 0.000 0.930 30 L CB -0.912 41.157 42.059 0.016 0.000 1.183 30 L HN 0.941 nan 8.230 nan 0.000 0.492 31 G N 3.246 112.099 108.800 0.088 0.000 2.402 31 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.300 31 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.300 31 G C 0.312 175.319 174.900 0.178 0.000 0.987 31 G CA 0.743 45.945 45.100 0.171 0.000 0.881 31 G HN 1.092 nan 8.290 nan 0.000 0.512 32 S N -1.202 114.608 115.700 0.184 0.000 2.543 32 S HA 0.756 5.222 4.470 -0.007 0.000 0.271 32 S C -0.722 173.974 174.600 0.159 0.000 1.148 32 S CA -0.453 57.823 58.200 0.128 0.000 0.914 32 S CB 1.395 64.634 63.200 0.065 0.000 1.096 32 S HN 0.683 nan 8.310 nan 0.000 0.471 33 M N 3.834 123.516 119.600 0.136 0.000 2.326 33 M HA 0.512 4.988 4.480 -0.007 0.000 0.292 33 M C -1.108 175.236 176.300 0.073 0.000 1.081 33 M CA -0.446 54.942 55.300 0.147 0.000 0.919 33 M CB 2.092 34.861 32.600 0.281 0.000 1.634 33 M HN 0.723 nan 8.290 nan 0.000 0.451 34 R N 4.809 125.342 120.500 0.054 0.000 2.358 34 R HA 0.623 4.959 4.340 -0.007 0.000 0.309 34 R C -1.558 174.740 176.300 -0.002 0.000 1.026 34 R CA -0.238 55.872 56.100 0.018 0.000 0.909 34 R CB 0.701 31.010 30.300 0.014 0.000 1.153 34 R HN 0.710 nan 8.270 nan 0.000 0.515 35 I N 2.087 122.640 120.570 -0.029 0.000 3.062 35 I HA 0.398 4.564 4.170 -0.007 0.000 0.316 35 I C -0.293 175.760 176.117 -0.107 0.000 1.041 35 I CA -0.956 60.308 61.300 -0.060 0.000 1.069 35 I CB 1.555 39.514 38.000 -0.068 0.000 1.300 35 I HN 0.313 nan 8.210 nan 0.000 0.518 36 K N 2.758 123.087 120.400 -0.118 0.000 2.579 36 K HA 0.343 4.659 4.320 -0.007 0.000 0.250 36 K C -1.060 175.441 176.600 -0.165 0.000 0.952 36 K CA -0.484 55.720 56.287 -0.138 0.000 0.857 36 K CB 0.718 33.162 32.500 -0.093 0.000 1.123 36 K HN 0.434 nan 8.250 nan 0.000 0.433 37 N N 1.536 120.085 118.700 -0.251 0.000 2.399 37 N HA -0.026 4.710 4.740 -0.007 0.000 0.250 37 N C 0.864 176.304 175.510 -0.117 0.000 1.272 37 N CA 0.587 53.484 53.050 -0.255 0.000 0.928 37 N CB 1.136 39.329 38.487 -0.490 0.000 1.158 37 N HN 0.818 nan 8.380 nan 0.000 0.463 38 T N -1.807 112.718 114.554 -0.047 0.000 2.685 38 T HA -0.276 4.070 4.350 -0.007 0.000 0.268 38 T C 0.794 175.482 174.700 -0.020 0.000 1.034 38 T CA 1.768 63.857 62.100 -0.019 0.000 1.149 38 T CB -0.574 68.302 68.868 0.014 0.000 0.860 38 T HN 0.701 nan 8.240 nan 0.000 0.449 39 D N 1.259 121.654 120.400 -0.008 0.000 2.490 39 D HA 0.351 4.987 4.640 -0.007 0.000 0.255 39 D C 1.541 177.814 176.300 -0.045 0.000 1.248 39 D CA 0.424 54.418 54.000 -0.010 0.000 0.887 39 D CB -0.960 39.859 40.800 0.032 0.000 0.978 39 D HN 0.581 nan 8.370 nan 0.000 0.491 40 G N 0.065 108.828 108.800 -0.061 0.000 2.412 40 G HA2 -0.382 3.574 3.960 -0.007 0.000 0.252 40 G HA3 -0.382 3.574 3.960 -0.007 0.000 0.252 40 G C 0.624 175.462 174.900 -0.104 0.000 1.038 40 G CA 0.640 45.696 45.100 -0.073 0.000 0.628 40 G HN 1.007 nan 8.290 nan 0.000 0.531 41 S N 0.804 116.427 115.700 -0.127 0.000 2.576 41 S HA 0.599 5.065 4.470 -0.007 0.000 0.276 41 S C 0.371 174.831 174.600 -0.234 0.000 1.339 41 S CA -0.009 58.079 58.200 -0.187 0.000 1.039 41 S CB 1.102 64.173 63.200 -0.216 0.000 0.902 41 S HN 1.557 nan 8.310 nan 0.000 0.516 42 I N -0.278 120.144 120.570 -0.246 0.000 2.648 42 I HA 0.771 4.937 4.170 -0.007 0.000 0.304 42 I C -0.179 175.797 176.117 -0.235 0.000 1.009 42 I CA -0.751 60.422 61.300 -0.213 0.000 1.114 42 I CB 2.114 40.026 38.000 -0.146 0.000 1.293 42 I HN 0.507 nan 8.210 nan 0.000 0.449 43 S N 4.704 120.300 115.700 -0.172 0.000 2.500 43 S HA 0.615 5.081 4.470 -0.007 0.000 0.301 43 S C -0.466 174.112 174.600 -0.036 0.000 1.092 43 S CA -0.677 57.461 58.200 -0.104 0.000 1.030 43 S CB 1.411 64.550 63.200 -0.101 0.000 1.031 43 S HN 0.541 nan 8.310 nan 0.000 0.483 44 L N 4.734 125.973 121.223 0.028 0.000 2.407 44 L HA 0.470 4.806 4.340 -0.007 0.000 0.261 44 L C -0.632 176.267 176.870 0.048 0.000 1.108 44 L CA -0.131 54.756 54.840 0.078 0.000 0.995 44 L CB -0.053 42.128 42.059 0.203 0.000 1.349 44 L HN 0.487 nan 8.230 nan 0.000 0.423 45 I N 3.684 124.240 120.570 -0.023 0.000 2.396 45 I HA 0.341 4.507 4.170 -0.007 0.000 0.292 45 I C 0.405 176.385 176.117 -0.229 0.000 0.999 45 I CA -0.461 60.754 61.300 -0.141 0.000 1.310 45 I CB 1.419 39.310 38.000 -0.181 0.000 1.404 45 I HN 0.457 nan 8.210 nan 0.000 0.496 46 I N 1.591 121.964 120.570 -0.328 0.000 2.982 46 I HA 0.575 4.741 4.170 -0.007 0.000 0.312 46 I C -1.432 174.356 176.117 -0.548 0.000 1.041 46 I CA -0.607 60.529 61.300 -0.274 0.000 1.053 46 I CB 2.076 40.008 38.000 -0.113 0.000 1.248 46 I HN 0.294 nan 8.210 nan 0.000 0.471 47 F N 2.821 122.781 119.950 0.017 0.000 2.959 47 F HA 0.416 4.939 4.527 -0.007 0.000 0.379 47 F C -1.840 174.003 175.800 0.071 0.000 1.215 47 F CA -1.345 56.673 58.000 0.030 0.000 1.190 47 F CB 0.846 39.791 39.000 -0.093 0.000 1.574 47 F HN 0.353 nan 8.300 nan 0.000 0.575 48 P HA -0.168 nan 4.420 nan 0.000 0.202 48 P C 0.761 178.203 177.300 0.236 0.000 1.149 48 P CA 0.799 64.024 63.100 0.209 0.000 0.931 48 P CB -0.220 31.617 31.700 0.229 0.000 0.762 49 S N 1.690 117.583 115.700 0.321 0.000 2.931 49 S HA -0.043 4.423 4.470 -0.007 0.000 0.342 49 S C -0.915 173.847 174.600 0.269 0.000 1.220 49 S CA -0.469 57.941 58.200 0.350 0.000 1.045 49 S CB -0.263 63.236 63.200 0.499 0.000 0.758 49 S HN 0.113 nan 8.310 nan 0.000 0.508 50 P HA -0.078 nan 4.420 nan 0.000 0.222 50 P C 0.684 177.985 177.300 0.002 0.000 1.153 50 P CA 1.158 64.244 63.100 -0.024 0.000 0.798 50 P CB -0.107 31.485 31.700 -0.180 0.000 0.796 51 Y N -1.305 119.071 120.300 0.127 0.000 2.242 51 Y HA -0.105 4.441 4.550 -0.007 0.000 0.291 51 Y C 1.633 177.647 175.900 0.190 0.000 1.137 51 Y CA 0.686 58.866 58.100 0.134 0.000 1.181 51 Y CB -1.118 37.430 38.460 0.146 0.000 0.989 51 Y HN -0.088 nan 8.280 nan 0.000 0.527 52 Y N 1.204 121.658 120.300 0.258 0.000 2.907 52 Y HA 0.477 5.022 4.550 -0.007 0.000 0.332 52 Y C -0.539 175.356 175.900 -0.008 0.000 1.211 52 Y CA -1.521 56.665 58.100 0.144 0.000 1.387 52 Y CB -0.022 38.583 38.460 0.242 0.000 1.396 52 Y HN -0.261 nan 8.280 nan 0.000 0.519 53 S N 6.458 122.036 115.700 -0.203 0.000 2.478 53 S HA 0.609 5.074 4.470 -0.007 0.000 0.312 53 S C -2.670 171.628 174.600 -0.504 0.000 1.094 53 S CA -1.205 56.754 58.200 -0.402 0.000 1.081 53 S CB 1.051 64.145 63.200 -0.177 0.000 1.007 53 S HN 0.436 nan 8.310 nan 0.000 0.475 54 P HA 0.510 nan 4.420 nan 0.000 0.294 54 P C -1.488 175.590 177.300 -0.370 0.000 1.294 54 P CA -0.573 62.187 63.100 -0.567 0.000 0.827 54 P CB 1.322 32.659 31.700 -0.605 0.000 0.992 55 A N 3.322 125.895 122.820 -0.412 0.000 3.150 55 A HA 0.474 4.790 4.320 -0.007 0.000 0.328 55 A C -0.867 176.534 177.584 -0.305 0.000 1.104 55 A CA -0.383 51.492 52.037 -0.271 0.000 0.937 55 A CB -0.887 17.984 19.000 -0.215 0.000 1.073 55 A HN 0.360 nan 8.150 nan 0.000 0.497 56 F N 1.177 121.102 119.950 -0.041 0.000 2.404 56 F HA 0.479 5.002 4.527 -0.006 0.000 0.339 56 F C 1.132 176.929 175.800 -0.006 0.000 1.105 56 F CA -0.122 57.871 58.000 -0.012 0.000 1.087 56 F CB 1.886 40.888 39.000 0.003 0.000 1.143 56 F HN 0.360 nan 8.300 nan 0.000 0.491 57 T N 0.506 115.178 114.554 0.197 0.000 2.928 57 T HA 0.250 4.596 4.350 -0.007 0.000 0.284 57 T C -0.105 174.651 174.700 0.093 0.000 1.008 57 T CA -1.221 60.944 62.100 0.108 0.000 1.057 57 T CB 1.217 70.125 68.868 0.067 0.000 1.018 57 T HN 0.461 nan 8.240 nan 0.000 0.493 58 K N 1.012 121.448 120.400 0.060 0.000 2.405 58 K HA 0.131 4.447 4.320 -0.007 0.000 0.273 58 K C 1.245 177.865 176.600 0.033 0.000 1.116 58 K CA 1.276 57.587 56.287 0.040 0.000 1.155 58 K CB -0.842 31.674 32.500 0.027 0.000 0.858 58 K HN 1.062 nan 8.250 nan 0.000 0.477 59 G N 3.451 112.266 108.800 0.025 0.000 2.699 59 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.198 59 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.198 59 G C -0.193 174.716 174.900 0.015 0.000 1.033 59 G CA -0.469 44.642 45.100 0.017 0.000 0.728 59 G HN 0.627 nan 8.290 nan 0.000 0.484 60 E N 1.194 121.414 120.200 0.034 0.000 2.461 60 E HA 0.206 4.552 4.350 -0.007 0.000 0.263 60 E C -0.211 176.360 176.600 -0.049 0.000 1.143 60 E CA 0.428 56.842 56.400 0.023 0.000 0.994 60 E CB 0.265 30.027 29.700 0.102 0.000 0.973 60 E HN 0.290 nan 8.360 nan 0.000 0.457 61 K N 1.541 121.895 120.400 -0.077 0.000 2.404 61 K HA 0.264 4.580 4.320 -0.007 0.000 0.257 61 K C -0.079 176.408 176.600 -0.187 0.000 1.026 61 K CA -0.429 55.798 56.287 -0.100 0.000 0.951 61 K CB 0.787 33.258 32.500 -0.049 0.000 1.203 61 K HN 0.333 nan 8.250 nan 0.000 0.446 62 V N -1.108 118.666 119.914 -0.233 0.000 2.966 62 V HA 0.571 4.687 4.120 -0.007 0.000 0.317 62 V C -0.519 175.509 176.094 -0.109 0.000 1.070 62 V CA -0.838 61.289 62.300 -0.288 0.000 1.008 62 V CB 1.510 33.075 31.823 -0.430 0.000 1.070 62 V HN 0.433 nan 8.190 nan 0.000 0.457 63 D N 1.897 122.262 120.400 -0.058 0.000 2.498 63 D HA 0.738 5.374 4.640 -0.007 0.000 0.247 63 D C -0.747 175.611 176.300 0.096 0.000 1.070 63 D CA -0.144 53.880 54.000 0.041 0.000 0.842 63 D CB 1.856 42.685 40.800 0.048 0.000 1.361 63 D HN 0.461 nan 8.370 nan 0.000 0.484 64 L N 1.667 122.990 121.223 0.167 0.000 2.334 64 L HA 0.524 4.860 4.340 -0.007 0.000 0.270 64 L C 0.366 177.319 176.870 0.139 0.000 1.018 64 L CA -0.419 54.544 54.840 0.205 0.000 0.811 64 L CB 0.938 43.220 42.059 0.372 0.000 1.271 64 L HN 0.321 nan 8.230 nan 0.000 0.443 65 N N -1.471 117.290 118.700 0.102 0.000 2.393 65 N HA 0.046 4.782 4.740 -0.007 0.000 0.256 65 N C -0.470 175.047 175.510 0.012 0.000 1.449 65 N CA -0.045 53.031 53.050 0.044 0.000 0.887 65 N CB 0.640 39.182 38.487 0.092 0.000 1.374 65 N HN 0.666 nan 8.380 nan 0.000 0.503 66 T N -0.484 114.068 114.554 -0.003 0.000 0.000 66 T HA 0.410 4.756 4.350 -0.007 0.000 0.000 66 T C -0.314 174.247 174.700 -0.232 0.000 0.000 66 T CA 0.163 62.222 62.100 -0.070 0.000 0.000 66 T CB 0.694 69.548 68.868 -0.023 0.000 0.000 66 T HN -0.044 nan 8.240 nan 0.000 0.000 67 K N 1.013 121.225 120.400 -0.313 0.000 2.426 67 K HA 0.426 4.742 4.320 -0.007 0.000 0.251 67 K C -0.619 175.758 176.600 -0.371 0.000 0.941 67 K CA -0.878 55.091 56.287 -0.530 0.000 0.808 67 K CB 1.734 33.654 32.500 -0.968 0.000 1.265 67 K HN 0.563 nan 8.250 nan 0.000 0.432 68 R N 0.925 121.203 120.500 -0.370 0.000 2.340 68 R HA 0.080 4.416 4.340 -0.007 0.000 0.300 68 R C 0.969 177.219 176.300 -0.083 0.000 1.069 68 R CA -0.164 55.827 56.100 -0.181 0.000 0.984 68 R CB 0.387 30.582 30.300 -0.174 0.000 1.003 68 R HN 0.742 nan 8.270 nan 0.000 0.459 69 T N -0.696 113.911 114.554 0.088 0.000 3.065 69 T HA 0.027 4.373 4.350 -0.007 0.000 0.252 69 T C 0.331 175.123 174.700 0.153 0.000 1.099 69 T CA 0.166 62.396 62.100 0.217 0.000 1.063 69 T CB -0.024 68.941 68.868 0.161 0.000 0.948 69 T HN 0.686 nan 8.240 nan 0.000 0.506 70 K N -0.055 120.430 120.400 0.142 0.000 2.575 70 K HA 0.570 4.886 4.320 -0.007 0.000 0.279 70 K C -1.519 175.175 176.600 0.158 0.000 0.969 70 K CA -1.267 55.106 56.287 0.144 0.000 0.868 70 K CB 1.486 34.066 32.500 0.134 0.000 1.457 70 K HN -0.171 nan 8.250 nan 0.000 0.426 71 K N 1.083 121.553 120.400 0.117 0.000 2.440 71 K HA 0.115 4.431 4.320 -0.007 0.000 0.270 71 K C -0.124 176.520 176.600 0.074 0.000 0.980 71 K CA 0.142 56.476 56.287 0.078 0.000 0.953 71 K CB 0.594 33.136 32.500 0.069 0.000 0.925 71 K HN 0.535 nan 8.250 nan 0.000 0.497 72 S N 1.452 117.126 115.700 -0.045 0.000 2.634 72 S HA 0.121 4.587 4.470 -0.007 0.000 0.261 72 S C -0.166 174.237 174.600 -0.328 0.000 1.271 72 S CA -0.774 57.246 58.200 -0.301 0.000 0.985 72 S CB 0.659 63.605 63.200 -0.424 0.000 0.968 72 S HN 0.375 nan 8.310 nan 0.000 0.568 73 Q N 0.689 120.133 119.800 -0.593 0.000 2.348 73 Q HA 0.375 4.711 4.340 -0.007 0.000 0.271 73 Q C -1.184 174.639 176.000 -0.296 0.000 1.067 73 Q CA -0.475 55.144 55.803 -0.307 0.000 0.839 73 Q CB 1.784 30.393 28.738 -0.214 0.000 1.354 73 Q HN 0.662 nan 8.270 nan 0.000 0.447 74 H N 1.580 120.636 119.070 -0.022 0.000 2.800 74 H HA 0.253 4.805 4.556 -0.008 0.000 0.322 74 H C -0.770 174.588 175.328 0.050 0.000 0.979 74 H CA -0.156 55.971 56.048 0.131 0.000 1.277 74 H CB 1.033 30.937 29.762 0.237 0.000 1.484 74 H HN 0.654 nan 8.280 nan 0.000 0.512 75 T N 1.259 115.898 114.554 0.142 0.000 2.913 75 T HA 0.130 4.476 4.350 -0.007 0.000 0.297 75 T C 0.816 175.616 174.700 0.167 0.000 1.029 75 T CA -0.812 61.353 62.100 0.108 0.000 1.104 75 T CB 0.688 69.578 68.868 0.036 0.000 0.964 75 T HN 0.483 nan 8.240 nan 0.000 0.532 76 S N 0.685 116.447 115.700 0.104 0.000 3.811 76 S HA 0.219 4.685 4.470 -0.007 0.000 0.205 76 S C 0.447 175.086 174.600 0.065 0.000 1.445 76 S CA -0.598 57.651 58.200 0.083 0.000 1.097 76 S CB -0.624 62.602 63.200 0.044 0.000 1.350 76 S HN 0.941 nan 8.310 nan 0.000 0.471 77 E N 0.795 121.044 120.200 0.081 0.000 2.703 77 E HA 0.283 4.629 4.350 -0.007 0.000 0.214 77 E C 0.410 177.040 176.600 0.051 0.000 0.944 77 E CA 0.158 56.587 56.400 0.048 0.000 1.299 77 E CB 0.471 30.187 29.700 0.028 0.000 1.189 77 E HN 0.734 nan 8.360 nan 0.000 0.597 78 G N 2.011 110.869 108.800 0.097 0.000 2.531 78 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.283 78 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.283 78 G C -0.237 174.650 174.900 -0.021 0.000 1.068 78 G CA 0.540 45.686 45.100 0.077 0.000 1.273 78 G HN 0.343 nan 8.290 nan 0.000 0.532 79 T N -2.059 112.437 114.554 -0.097 0.000 3.767 79 T HA 0.441 4.787 4.350 -0.007 0.000 0.360 79 T C -1.065 173.517 174.700 -0.197 0.000 1.181 79 T CA -0.872 61.150 62.100 -0.129 0.000 1.110 79 T CB 1.327 70.140 68.868 -0.091 0.000 1.201 79 T HN 0.929 nan 8.240 nan 0.000 0.474 80 Y N 3.358 123.400 120.300 -0.429 0.000 2.383 80 Y HA 0.605 5.153 4.550 -0.004 0.000 0.344 80 Y C 0.056 175.643 175.900 -0.523 0.000 0.986 80 Y CA -1.832 55.954 58.100 -0.523 0.000 1.175 80 Y CB 0.606 38.756 38.460 -0.516 0.000 1.152 80 Y HN 0.676 nan 8.280 nan 0.000 0.511 81 I N 6.805 126.981 120.570 -0.658 0.000 2.307 81 I HA 0.167 4.333 4.170 -0.007 0.000 0.289 81 I C -0.067 175.516 176.117 -0.890 0.000 1.021 81 I CA -0.558 60.365 61.300 -0.628 0.000 1.224 81 I CB 0.343 38.065 38.000 -0.465 0.000 1.376 81 I HN 0.512 nan 8.210 nan 0.000 0.470 82 H N 5.879 124.592 119.070 -0.595 0.000 2.509 82 H HA 0.443 4.995 4.556 -0.007 0.000 0.359 82 H C -0.977 174.021 175.328 -0.551 0.000 1.253 82 H CA -0.366 55.331 56.048 -0.585 0.000 1.373 82 H CB 1.272 30.885 29.762 -0.248 0.000 1.555 82 H HN 0.266 nan 8.280 nan 0.000 0.586 83 F N 1.005 120.975 119.950 0.034 0.000 2.610 83 F HA 0.315 4.839 4.527 -0.005 0.000 0.355 83 F C -0.029 175.740 175.800 -0.051 0.000 1.140 83 F CA -0.763 57.222 58.000 -0.026 0.000 1.037 83 F CB 0.978 39.959 39.000 -0.033 0.000 1.287 83 F HN 0.284 nan 8.300 nan 0.000 0.457 84 Q N 2.584 122.440 119.800 0.094 0.000 2.413 84 Q HA 0.662 4.998 4.340 -0.007 0.000 0.276 84 Q C -1.213 174.739 176.000 -0.080 0.000 1.099 84 Q CA -1.037 54.756 55.803 -0.018 0.000 0.814 84 Q CB 3.691 32.404 28.738 -0.041 0.000 1.379 84 Q HN 0.639 nan 8.270 nan 0.000 0.436 85 I N 1.231 121.727 120.570 -0.123 0.000 2.378 85 I HA 0.336 4.502 4.170 -0.007 0.000 0.291 85 I C -0.371 175.601 176.117 -0.242 0.000 0.992 85 I CA 0.128 61.294 61.300 -0.224 0.000 1.154 85 I CB 1.312 39.147 38.000 -0.274 0.000 1.315 85 I HN 0.837 nan 8.210 nan 0.000 0.448 86 S N 4.252 119.746 115.700 -0.344 0.000 3.556 86 S HA -0.142 4.324 4.470 -0.007 0.000 0.765 86 S C 0.733 175.385 174.600 0.087 0.000 1.989 86 S CA 1.116 59.215 58.200 -0.170 0.000 1.958 86 S CB -0.564 62.776 63.200 0.232 0.000 0.321 86 S HN 1.654 nan 8.310 nan 0.000 1.019 87 G N 0.215 109.234 108.800 0.365 0.000 2.705 87 G HA2 -0.099 3.857 3.960 -0.007 0.000 0.193 87 G HA3 -0.099 3.857 3.960 -0.007 0.000 0.193 87 G C 0.177 175.293 174.900 0.361 0.000 1.015 87 G CA 0.060 45.340 45.100 0.301 0.000 0.743 87 G HN 1.633 nan 8.290 nan 0.000 0.476 88 V N 2.904 123.084 119.914 0.443 0.000 2.790 88 V HA 0.394 4.510 4.120 -0.007 0.000 0.304 88 V C 1.025 177.356 176.094 0.395 0.000 1.142 88 V CA 1.637 64.171 62.300 0.390 0.000 1.282 88 V CB 0.505 32.634 31.823 0.510 0.000 0.877 88 V HN 1.147 nan 8.190 nan 0.000 0.504 89 T N 1.463 116.149 114.554 0.219 0.000 2.665 89 T HA 0.474 4.820 4.350 -0.007 0.000 0.303 89 T C -0.803 173.940 174.700 0.071 0.000 1.334 89 T CA -0.915 61.329 62.100 0.240 0.000 1.011 89 T CB 1.543 70.529 68.868 0.196 0.000 1.573 89 T HN 0.751 nan 8.240 nan 0.000 0.492 90 N N -1.026 117.774 118.700 0.166 0.000 2.472 90 N HA 0.421 5.157 4.740 -0.007 0.000 0.289 90 N C 0.590 176.135 175.510 0.057 0.000 1.156 90 N CA -0.329 52.779 53.050 0.096 0.000 0.940 90 N CB 1.126 39.754 38.487 0.235 0.000 1.200 90 N HN 0.878 nan 8.380 nan 0.000 0.511 91 T N -2.626 111.943 114.554 0.025 0.000 3.565 91 T HA 0.059 4.405 4.350 -0.007 0.000 0.248 91 T C -0.303 174.420 174.700 0.039 0.000 1.033 91 T CA -0.280 61.834 62.100 0.025 0.000 0.952 91 T CB -1.015 67.857 68.868 0.007 0.000 1.072 91 T HN 0.574 nan 8.240 nan 0.000 0.609 92 E N 2.103 122.336 120.200 0.055 0.000 2.194 92 E HA 0.299 4.645 4.350 -0.007 0.000 0.284 92 E C -0.076 176.552 176.600 0.047 0.000 1.035 92 E CA -0.664 55.766 56.400 0.051 0.000 0.836 92 E CB 0.754 30.490 29.700 0.060 0.000 1.070 92 E HN 0.346 nan 8.360 nan 0.000 0.401 93 K N 2.726 123.149 120.400 0.038 0.000 2.281 93 K HA 0.519 4.835 4.320 -0.007 0.000 0.242 93 K C -0.140 176.480 176.600 0.033 0.000 0.971 93 K CA -0.829 55.479 56.287 0.036 0.000 0.834 93 K CB 1.438 33.954 32.500 0.027 0.000 1.181 93 K HN 0.369 nan 8.250 nan 0.000 0.435 94 L N 2.286 123.529 121.223 0.033 0.000 2.343 94 L HA 0.303 4.639 4.340 -0.007 0.000 0.275 94 L C -0.859 176.025 176.870 0.023 0.000 1.056 94 L CA -1.775 53.083 54.840 0.030 0.000 0.804 94 L CB 0.544 42.623 42.059 0.034 0.000 1.203 94 L HN 0.419 nan 8.230 nan 0.000 0.440 95 P HA -0.133 nan 4.420 nan 0.000 0.217 95 P C 0.338 177.645 177.300 0.012 0.000 1.151 95 P CA 1.404 64.513 63.100 0.015 0.000 0.849 95 P CB -0.039 31.671 31.700 0.015 0.000 0.787 96 T N -2.968 111.595 114.554 0.015 0.000 3.355 96 T HA 0.380 4.726 4.350 -0.007 0.000 0.324 96 T C -2.941 171.769 174.700 0.016 0.000 0.932 96 T CA -1.802 60.305 62.100 0.011 0.000 1.032 96 T CB 1.412 70.287 68.868 0.010 0.000 1.027 96 T HN -0.080 nan 8.240 nan 0.000 0.456 97 P HA 0.153 nan 4.420 nan 0.000 0.267 97 P C -0.155 177.163 177.300 0.030 0.000 1.175 97 P CA -0.092 63.021 63.100 0.021 0.000 0.763 97 P CB 0.512 32.208 31.700 -0.005 0.000 0.795 98 I N -2.635 117.966 120.570 0.053 0.000 3.002 98 I HA 0.563 4.728 4.170 -0.007 0.000 0.310 98 I C -0.258 175.911 176.117 0.087 0.000 1.087 98 I CA -1.297 60.039 61.300 0.061 0.000 1.017 98 I CB 2.485 40.522 38.000 0.062 0.000 1.226 98 I HN 0.281 nan 8.210 nan 0.000 0.443 99 E N 4.357 124.612 120.200 0.093 0.000 2.145 99 E HA 0.403 4.749 4.350 -0.007 0.000 0.262 99 E C -1.231 175.472 176.600 0.173 0.000 0.883 99 E CA -0.744 55.734 56.400 0.130 0.000 0.748 99 E CB 1.304 31.076 29.700 0.120 0.000 1.140 99 E HN 0.680 nan 8.360 nan 0.000 0.417 100 L N 6.265 127.609 121.223 0.201 0.000 2.601 100 L HA 0.104 4.439 4.340 -0.007 0.000 0.277 100 L C -1.717 175.314 176.870 0.269 0.000 1.219 100 L CA -1.284 53.675 54.840 0.200 0.000 0.915 100 L CB -0.316 41.842 42.059 0.163 0.000 1.160 100 L HN 0.441 nan 8.230 nan 0.000 0.494 101 P HA 0.155 nan 4.420 nan 0.000 0.270 101 P C -0.790 176.530 177.300 0.034 0.000 1.242 101 P CA -0.245 62.908 63.100 0.087 0.000 0.768 101 P CB 1.293 33.025 31.700 0.052 0.000 0.820 102 L N 4.258 125.444 121.223 -0.062 0.000 2.354 102 L HA 0.746 5.082 4.340 -0.007 0.000 0.264 102 L C -0.763 175.950 176.870 -0.262 0.000 1.008 102 L CA -0.809 53.886 54.840 -0.242 0.000 0.819 102 L CB 2.325 44.014 42.059 -0.618 0.000 1.339 102 L HN 0.326 nan 8.230 nan 0.000 0.420 103 K N 3.306 123.550 120.400 -0.260 0.000 2.790 103 K HA 0.525 4.841 4.320 -0.007 0.000 0.253 103 K C -1.874 174.558 176.600 -0.280 0.000 1.082 103 K CA -0.504 55.638 56.287 -0.241 0.000 1.067 103 K CB 0.951 33.362 32.500 -0.148 0.000 1.284 103 K HN 0.308 nan 8.250 nan 0.000 0.529 104 V N 3.668 123.343 119.914 -0.400 0.000 2.655 104 V HA 0.176 4.292 4.120 -0.007 0.000 0.300 104 V C -0.034 175.865 176.094 -0.325 0.000 1.044 104 V CA 0.102 62.134 62.300 -0.446 0.000 1.095 104 V CB 0.674 32.000 31.823 -0.827 0.000 0.952 104 V HN 0.672 nan 8.190 nan 0.000 0.485 105 K N 3.658 123.915 120.400 -0.238 0.000 2.397 105 K HA 0.643 4.959 4.320 -0.007 0.000 0.253 105 K C -1.528 175.010 176.600 -0.104 0.000 0.932 105 K CA -0.715 55.483 56.287 -0.149 0.000 0.795 105 K CB 2.446 34.885 32.500 -0.102 0.000 1.159 105 K HN 0.398 nan 8.250 nan 0.000 0.424 106 V N 3.538 123.414 119.914 -0.064 0.000 2.326 106 V HA 0.153 4.269 4.120 -0.007 0.000 0.281 106 V C 0.549 176.692 176.094 0.082 0.000 1.015 106 V CA -0.572 61.724 62.300 -0.007 0.000 0.823 106 V CB 0.536 32.341 31.823 -0.030 0.000 1.009 106 V HN 0.950 nan 8.190 nan 0.000 0.436 107 H N 4.038 123.085 119.070 -0.037 0.000 2.529 107 H HA -0.304 4.248 4.556 -0.007 0.000 0.319 107 H C 1.445 176.761 175.328 -0.020 0.000 1.072 107 H CA 0.935 56.971 56.048 -0.020 0.000 1.126 107 H CB -0.414 29.341 29.762 -0.011 0.000 1.474 107 H HN 1.210 nan 8.280 nan 0.000 0.406 108 G N -0.772 108.028 108.800 0.000 0.000 2.953 108 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.201 108 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.201 108 G C -0.160 174.726 174.900 -0.023 0.000 1.501 108 G CA -0.064 45.018 45.100 -0.031 0.000 1.094 108 G HN 0.165 nan 8.290 nan 0.000 0.555 109 K N 2.650 123.042 120.400 -0.013 0.000 2.298 109 K HA 0.366 4.682 4.320 -0.007 0.000 0.280 109 K C -0.553 176.023 176.600 -0.040 0.000 1.032 109 K CA -0.312 55.962 56.287 -0.022 0.000 0.958 109 K CB 0.721 33.212 32.500 -0.014 0.000 0.978 109 K HN 0.410 nan 8.250 nan 0.000 0.472 110 D N 0.901 121.273 120.400 -0.047 0.000 2.493 110 D HA -0.063 4.573 4.640 -0.007 0.000 0.240 110 D C 0.189 176.441 176.300 -0.080 0.000 1.142 110 D CA 0.513 54.472 54.000 -0.068 0.000 0.872 110 D CB 0.464 41.229 40.800 -0.058 0.000 1.173 110 D HN 0.196 nan 8.370 nan 0.000 0.467 111 S N 2.105 117.731 115.700 -0.125 0.000 2.438 111 S HA 0.531 4.997 4.470 -0.007 0.000 0.316 111 S C -2.604 171.903 174.600 -0.156 0.000 1.084 111 S CA -1.540 56.575 58.200 -0.142 0.000 1.107 111 S CB 0.668 63.732 63.200 -0.227 0.000 0.981 111 S HN 0.047 nan 8.310 nan 0.000 0.466 112 P HA 0.343 nan 4.420 nan 0.000 0.276 112 P C -0.808 176.501 177.300 0.014 0.000 1.244 112 P CA -0.604 62.466 63.100 -0.051 0.000 0.801 112 P CB 0.501 32.179 31.700 -0.037 0.000 1.006 113 L N 1.619 122.837 121.223 -0.008 0.000 2.399 113 L HA 0.398 4.734 4.340 -0.007 0.000 0.266 113 L C 0.716 177.539 176.870 -0.079 0.000 1.114 113 L CA -0.140 54.710 54.840 0.017 0.000 0.804 113 L CB 0.515 42.564 42.059 -0.016 0.000 1.146 113 L HN 0.233 nan 8.230 nan 0.000 0.451 114 K N 3.107 123.399 120.400 -0.180 0.000 2.656 114 K HA 0.300 4.616 4.320 -0.007 0.000 0.241 114 K C -1.633 174.694 176.600 -0.454 0.000 0.967 114 K CA -0.703 55.300 56.287 -0.473 0.000 0.946 114 K CB 1.203 33.293 32.500 -0.683 0.000 1.164 114 K HN 0.485 nan 8.250 nan 0.000 0.459 115 Y N -0.695 119.622 120.300 0.027 0.000 3.233 115 Y HA -0.257 4.290 4.550 -0.006 0.000 0.201 115 Y C -0.825 175.136 175.900 0.103 0.000 1.486 115 Y CA 0.080 58.196 58.100 0.027 0.000 1.326 115 Y CB -2.051 36.390 38.460 -0.031 0.000 1.460 115 Y HN 0.709 nan 8.280 nan 0.000 0.512 116 W N 4.392 125.710 121.300 0.031 0.000 2.357 116 W HA 0.504 5.161 4.660 -0.006 0.000 0.317 116 W C -1.989 174.541 176.519 0.019 0.000 1.101 116 W CA -2.008 55.347 57.345 0.017 0.000 1.380 116 W CB 1.082 30.552 29.460 0.017 0.000 1.266 116 W HN 0.077 nan 8.180 nan 0.000 0.419 117 P HA -0.202 nan 4.420 nan 0.000 0.277 117 P C -0.844 176.213 177.300 -0.406 0.000 1.237 117 P CA 0.994 63.824 63.100 -0.450 0.000 0.819 117 P CB 0.453 31.720 31.700 -0.722 0.000 0.841 118 K N 1.482 121.634 120.400 -0.414 0.000 2.507 118 K HA 0.362 4.678 4.320 -0.007 0.000 0.253 118 K C -0.577 175.818 176.600 -0.342 0.000 0.969 118 K CA -0.355 55.783 56.287 -0.249 0.000 0.908 118 K CB 0.397 32.812 32.500 -0.143 0.000 1.127 118 K HN 0.278 nan 8.250 nan 0.000 0.437 119 F N 2.334 122.195 119.950 -0.149 0.000 2.399 119 F HA 0.093 4.617 4.527 -0.006 0.000 0.342 119 F C 1.648 177.405 175.800 -0.071 0.000 1.106 119 F CA 0.211 58.139 58.000 -0.120 0.000 1.196 119 F CB 0.989 39.909 39.000 -0.133 0.000 1.163 119 F HN 0.513 nan 8.300 nan 0.000 0.547 120 D N 0.496 120.955 120.400 0.099 0.000 2.503 120 D HA 0.094 4.730 4.640 -0.007 0.000 0.218 120 D C -0.027 176.318 176.300 0.075 0.000 1.183 120 D CA -0.049 53.984 54.000 0.055 0.000 0.827 120 D CB 0.355 41.154 40.800 -0.002 0.000 1.034 120 D HN 0.392 nan 8.370 nan 0.000 0.510 121 K N 0.698 121.172 120.400 0.122 0.000 2.168 121 K HA 0.308 4.624 4.320 -0.007 0.000 0.239 121 K C 0.869 177.509 176.600 0.066 0.000 0.999 121 K CA -0.623 55.719 56.287 0.091 0.000 0.900 121 K CB 2.702 35.267 32.500 0.108 0.000 1.111 121 K HN -0.195 nan 8.250 nan 0.000 0.452 122 K N 0.838 121.271 120.400 0.054 0.000 2.102 122 K HA -0.061 4.255 4.320 -0.007 0.000 0.206 122 K C 0.198 176.817 176.600 0.032 0.000 1.031 122 K CA 0.497 56.809 56.287 0.042 0.000 0.962 122 K CB 0.323 32.851 32.500 0.047 0.000 0.811 122 K HN 0.555 nan 8.250 nan 0.000 0.453 123 Q N 2.332 122.161 119.800 0.048 0.000 2.441 123 Q HA 0.254 4.590 4.340 -0.007 0.000 0.234 123 Q C -1.197 174.824 176.000 0.034 0.000 1.078 123 Q CA -0.293 55.536 55.803 0.044 0.000 0.907 123 Q CB 0.806 29.591 28.738 0.078 0.000 1.269 123 Q HN 0.212 nan 8.270 nan 0.000 0.502 124 L N 3.244 124.454 121.223 -0.023 0.000 2.257 124 L HA 0.559 4.895 4.340 -0.007 0.000 0.290 124 L C 0.227 177.058 176.870 -0.065 0.000 1.044 124 L CA -0.920 53.892 54.840 -0.046 0.000 0.810 124 L CB 1.272 43.245 42.059 -0.142 0.000 1.193 124 L HN 0.835 nan 8.230 nan 0.000 0.425 125 A N 4.425 127.237 122.820 -0.014 0.000 2.565 125 A HA 0.044 4.360 4.320 -0.007 0.000 0.237 125 A C 1.374 178.905 177.584 -0.089 0.000 1.053 125 A CA -0.194 51.810 52.037 -0.055 0.000 0.755 125 A CB 0.141 19.178 19.000 0.061 0.000 0.980 125 A HN 0.713 nan 8.150 nan 0.000 0.506 126 I N 2.425 122.922 120.570 -0.121 0.000 2.700 126 I HA -0.210 3.956 4.170 -0.007 0.000 0.261 126 I C 2.221 178.203 176.117 -0.225 0.000 1.219 126 I CA 1.798 63.047 61.300 -0.085 0.000 1.463 126 I CB -1.741 36.307 38.000 0.081 0.000 1.092 126 I HN 0.748 nan 8.210 nan 0.000 0.452 127 S N 0.617 116.223 115.700 -0.157 0.000 2.356 127 S HA -0.145 4.321 4.470 -0.007 0.000 0.223 127 S C 2.027 176.603 174.600 -0.040 0.000 1.032 127 S CA 1.718 59.813 58.200 -0.174 0.000 1.005 127 S CB -0.916 62.458 63.200 0.291 0.000 0.867 127 S HN 0.418 nan 8.310 nan 0.000 0.449 128 T N 3.267 117.839 114.554 0.029 0.000 2.643 128 T HA 0.057 4.403 4.350 -0.007 0.000 0.264 128 T C 1.770 176.478 174.700 0.014 0.000 1.045 128 T CA 1.314 63.465 62.100 0.084 0.000 1.155 128 T CB -0.662 68.235 68.868 0.048 0.000 0.863 128 T HN 0.224 nan 8.240 nan 0.000 0.420 129 L N 0.772 121.919 121.223 -0.127 0.000 2.187 129 L HA -0.146 4.190 4.340 -0.007 0.000 0.213 129 L C 2.404 179.079 176.870 -0.325 0.000 1.100 129 L CA 1.273 55.968 54.840 -0.242 0.000 0.765 129 L CB -0.454 41.427 42.059 -0.297 0.000 0.904 129 L HN 0.328 nan 8.230 nan 0.000 0.437 130 D N -0.325 119.940 120.400 -0.225 0.000 2.085 130 D HA -0.256 4.380 4.640 -0.007 0.000 0.199 130 D C 2.035 178.402 176.300 0.111 0.000 0.981 130 D CA 0.921 54.855 54.000 -0.110 0.000 0.834 130 D CB -0.114 40.667 40.800 -0.033 0.000 0.992 130 D HN 0.137 nan 8.370 nan 0.000 0.457 131 F N 1.334 121.361 119.950 0.128 0.000 2.115 131 F HA -0.189 4.333 4.527 -0.007 0.000 0.300 131 F C 2.120 178.071 175.800 0.252 0.000 1.092 131 F CA 1.717 59.882 58.000 0.275 0.000 1.245 131 F CB -0.631 38.465 39.000 0.159 0.000 0.995 131 F HN -0.022 nan 8.300 nan 0.000 0.481 132 E N 0.750 120.972 120.200 0.038 0.000 2.007 132 E HA -0.226 4.120 4.350 -0.007 0.000 0.203 132 E C 2.370 179.107 176.600 0.229 0.000 1.020 132 E CA 2.232 58.673 56.400 0.069 0.000 0.845 132 E CB -0.756 28.998 29.700 0.090 0.000 0.779 132 E HN 0.490 nan 8.360 nan 0.000 0.466 133 I N 0.424 121.079 120.570 0.143 0.000 2.113 133 I HA -0.394 3.772 4.170 -0.007 0.000 0.242 133 I C 2.453 178.509 176.117 -0.102 0.000 1.057 133 I CA 1.720 62.945 61.300 -0.125 0.000 1.314 133 I CB -0.421 37.246 38.000 -0.555 0.000 1.022 133 I HN 0.160 nan 8.210 nan 0.000 0.408 134 R N -0.820 119.648 120.500 -0.053 0.000 2.148 134 R HA -0.173 4.163 4.340 -0.007 0.000 0.227 134 R C 2.298 178.659 176.300 0.102 0.000 1.103 134 R CA 0.921 57.013 56.100 -0.013 0.000 0.983 134 R CB -0.487 29.738 30.300 -0.125 0.000 0.874 134 R HN 0.455 nan 8.270 nan 0.000 0.451 135 H N 1.492 120.521 119.070 -0.068 0.000 2.333 135 H HA -0.114 4.438 4.556 -0.007 0.000 0.302 135 H C 1.991 177.286 175.328 -0.054 0.000 1.075 135 H CA 1.901 57.854 56.048 -0.158 0.000 1.348 135 H CB -0.002 29.415 29.762 -0.575 0.000 1.393 135 H HN 0.090 nan 8.280 nan 0.000 0.509 136 Q N 0.045 119.838 119.800 -0.012 0.000 2.364 136 Q HA -0.007 4.329 4.340 -0.007 0.000 0.207 136 Q C 1.835 177.792 176.000 -0.071 0.000 0.970 136 Q CA 0.980 56.750 55.803 -0.055 0.000 0.888 136 Q CB -0.266 28.563 28.738 0.152 0.000 0.951 136 Q HN 0.492 nan 8.270 nan 0.000 0.469 137 L N -0.102 121.110 121.223 -0.019 0.000 2.084 137 L HA -0.028 4.308 4.340 -0.007 0.000 0.202 137 L C 2.213 179.042 176.870 -0.070 0.000 1.074 137 L CA 1.812 56.646 54.840 -0.011 0.000 0.757 137 L CB -1.058 40.944 42.059 -0.094 0.000 0.918 137 L HN 0.457 nan 8.230 nan 0.000 0.444 138 T N -3.163 111.365 114.554 -0.045 0.000 3.007 138 T HA -0.171 4.175 4.350 -0.007 0.000 0.270 138 T C 1.592 176.306 174.700 0.023 0.000 1.107 138 T CA 0.909 63.010 62.100 0.002 0.000 1.118 138 T CB 0.094 69.075 68.868 0.188 0.000 0.889 138 T HN 0.132 nan 8.240 nan 0.000 0.506 139 Q N 0.633 120.415 119.800 -0.030 0.000 2.050 139 Q HA 0.403 4.739 4.340 -0.007 0.000 0.200 139 Q C 2.114 178.027 176.000 -0.145 0.000 0.988 139 Q CA 0.438 56.204 55.803 -0.063 0.000 0.845 139 Q CB -0.465 28.211 28.738 -0.104 0.000 0.917 139 Q HN 0.409 nan 8.270 nan 0.000 0.481 140 I N 0.588 120.976 120.570 -0.303 0.000 2.226 140 I HA -0.234 3.932 4.170 -0.007 0.000 0.245 140 I C 1.558 177.383 176.117 -0.487 0.000 1.100 140 I CA 1.427 62.438 61.300 -0.482 0.000 1.374 140 I CB -0.400 37.123 38.000 -0.796 0.000 1.057 140 I HN 0.341 nan 8.210 nan 0.000 0.413 141 H N 0.496 119.500 119.070 -0.110 0.000 2.539 141 H HA 0.371 4.923 4.556 -0.007 0.000 0.269 141 H C 1.182 176.450 175.328 -0.101 0.000 0.980 141 H CA 0.361 56.340 56.048 -0.115 0.000 1.152 141 H CB -0.496 29.178 29.762 -0.147 0.000 1.407 141 H HN 0.279 nan 8.280 nan 0.000 0.564 142 G N 2.100 110.879 108.800 -0.036 0.000 2.274 142 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.251 142 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.251 142 G C -0.307 174.560 174.900 -0.055 0.000 0.836 142 G CA 0.399 45.480 45.100 -0.032 0.000 1.246 142 G HN 0.366 nan 8.290 nan 0.000 0.355 143 L N 2.633 123.781 121.223 -0.125 0.000 2.313 143 L HA 0.822 5.158 4.340 -0.007 0.000 0.268 143 L C 0.970 177.723 176.870 -0.195 0.000 1.010 143 L CA -1.075 53.599 54.840 -0.277 0.000 0.814 143 L CB 0.769 42.488 42.059 -0.565 0.000 1.304 143 L HN 0.794 nan 8.230 nan 0.000 0.441 144 Y N 0.861 121.202 120.300 0.069 0.000 4.469 144 Y HA -0.284 4.262 4.550 -0.007 0.000 0.220 144 Y C 1.437 177.384 175.900 0.077 0.000 1.078 144 Y CA 1.340 59.491 58.100 0.085 0.000 1.881 144 Y CB -1.965 36.574 38.460 0.133 0.000 1.608 144 Y HN 0.656 nan 8.280 nan 0.000 0.634 145 R N -0.312 120.277 120.500 0.147 0.000 2.316 145 R HA 0.273 4.609 4.340 -0.007 0.000 0.201 145 R C 0.511 176.856 176.300 0.076 0.000 0.888 145 R CA 0.874 57.037 56.100 0.106 0.000 1.041 145 R CB 0.681 31.024 30.300 0.072 0.000 1.115 145 R HN 0.302 nan 8.270 nan 0.000 0.559 146 S N -0.782 114.956 115.700 0.063 0.000 2.548 146 S HA 0.196 4.662 4.470 -0.007 0.000 0.286 146 S C 0.834 175.460 174.600 0.044 0.000 1.098 146 S CA -0.607 57.618 58.200 0.042 0.000 0.930 146 S CB 1.979 65.191 63.200 0.019 0.000 1.070 146 S HN 0.099 nan 8.310 nan 0.000 0.480 147 S N 0.877 116.598 115.700 0.035 0.000 2.365 147 S HA -0.276 4.190 4.470 -0.007 0.000 0.225 147 S C 1.488 176.094 174.600 0.010 0.000 1.039 147 S CA 1.689 59.907 58.200 0.030 0.000 1.033 147 S CB -1.042 62.171 63.200 0.022 0.000 0.887 147 S HN 0.873 nan 8.310 nan 0.000 0.447 148 D N 1.876 122.271 120.400 -0.009 0.000 2.172 148 D HA -0.163 4.473 4.640 -0.007 0.000 0.196 148 D C 0.521 176.778 176.300 -0.071 0.000 0.999 148 D CA 1.174 55.147 54.000 -0.045 0.000 0.856 148 D CB -0.188 40.587 40.800 -0.042 0.000 0.934 148 D HN 0.500 nan 8.370 nan 0.000 0.453 149 K N -0.282 120.098 120.400 -0.032 0.000 2.602 149 K HA 0.172 4.488 4.320 -0.007 0.000 0.201 149 K C 0.323 176.941 176.600 0.030 0.000 1.070 149 K CA -0.108 56.158 56.287 -0.035 0.000 1.026 149 K CB 0.979 33.449 32.500 -0.050 0.000 1.534 149 K HN 0.044 nan 8.250 nan 0.000 0.560 150 T N -3.006 111.582 114.554 0.057 0.000 3.044 150 T HA 0.246 4.592 4.350 -0.007 0.000 0.260 150 T C 0.803 175.610 174.700 0.178 0.000 1.019 150 T CA -0.353 61.838 62.100 0.153 0.000 0.921 150 T CB 0.859 69.800 68.868 0.122 0.000 1.053 150 T HN 0.338 nan 8.240 nan 0.000 0.533 151 G N -1.096 107.769 108.800 0.108 0.000 2.827 151 G HA2 0.725 4.681 3.960 -0.007 0.000 0.296 151 G HA3 0.725 4.681 3.960 -0.007 0.000 0.296 151 G C -0.309 174.647 174.900 0.093 0.000 1.362 151 G CA -0.320 44.852 45.100 0.119 0.000 0.809 151 G HN 0.895 nan 8.290 nan 0.000 0.522 152 G N -1.785 107.083 108.800 0.114 0.000 2.270 152 G HA2 0.582 4.538 3.960 -0.007 0.000 0.268 152 G HA3 0.582 4.538 3.960 -0.007 0.000 0.268 152 G C -1.063 173.942 174.900 0.175 0.000 1.312 152 G CA 0.486 45.666 45.100 0.133 0.000 1.050 152 G HN 2.346 nan 8.290 nan 0.000 0.474 153 Y N -1.524 118.787 120.300 0.018 0.000 2.725 153 Y HA 0.831 5.377 4.550 -0.007 0.000 0.333 153 Y C -1.164 174.778 175.900 0.071 0.000 1.242 153 Y CA -1.526 56.555 58.100 -0.032 0.000 1.059 153 Y CB 0.824 39.234 38.460 -0.084 0.000 1.306 153 Y HN 1.460 nan 8.280 nan 0.000 0.454 154 W N 1.145 122.313 121.300 -0.220 0.000 3.029 154 W HA 0.785 5.441 4.660 -0.006 0.000 0.339 154 W C -2.080 174.481 176.519 0.070 0.000 1.198 154 W CA -1.272 55.898 57.345 -0.292 0.000 1.148 154 W CB 2.145 31.525 29.460 -0.133 0.000 1.451 154 W HN 0.851 nan 8.180 nan 0.000 0.564 155 K N 2.368 123.068 120.400 0.500 0.000 2.656 155 K HA 0.380 4.696 4.320 -0.007 0.000 0.253 155 K C -1.541 175.313 176.600 0.424 0.000 1.002 155 K CA -0.505 56.068 56.287 0.477 0.000 0.880 155 K CB 1.605 34.382 32.500 0.462 0.000 1.232 155 K HN 0.568 nan 8.250 nan 0.000 0.456 156 I N 2.863 123.742 120.570 0.515 0.000 2.428 156 I HA 0.211 4.377 4.170 -0.007 0.000 0.289 156 I C -0.163 176.136 176.117 0.304 0.000 1.019 156 I CA -0.199 61.324 61.300 0.372 0.000 1.351 156 I CB 1.762 40.011 38.000 0.416 0.000 1.412 156 I HN 0.485 nan 8.210 nan 0.000 0.513 157 T N 6.816 121.494 114.554 0.206 0.000 2.963 157 T HA 0.392 4.738 4.350 -0.007 0.000 0.328 157 T C 0.087 174.862 174.700 0.125 0.000 1.048 157 T CA -0.714 61.473 62.100 0.145 0.000 1.033 157 T CB 0.709 69.639 68.868 0.104 0.000 1.010 157 T HN 0.294 nan 8.240 nan 0.000 0.469 158 M N 2.251 121.933 119.600 0.136 0.000 2.167 158 M HA 0.217 4.693 4.480 -0.007 0.000 0.300 158 M C 1.163 177.507 176.300 0.073 0.000 1.171 158 M CA -0.235 55.135 55.300 0.117 0.000 1.171 158 M CB 0.001 32.688 32.600 0.146 0.000 1.396 158 M HN 0.334 nan 8.290 nan 0.000 0.466 159 N N 1.968 120.708 118.700 0.065 0.000 2.523 159 N HA -0.016 4.720 4.740 -0.007 0.000 0.208 159 N C -0.753 174.780 175.510 0.039 0.000 1.313 159 N CA 0.318 53.397 53.050 0.047 0.000 0.853 159 N CB -0.581 37.932 38.487 0.044 0.000 1.090 159 N HN 0.563 nan 8.380 nan 0.000 0.463 160 D N -4.221 116.201 120.400 0.038 0.000 3.784 160 D HA 0.201 4.837 4.640 -0.007 0.000 0.261 160 D C 0.929 177.238 176.300 0.015 0.000 1.391 160 D CA -0.190 53.825 54.000 0.025 0.000 0.797 160 D CB -0.363 40.453 40.800 0.027 0.000 1.391 160 D HN -0.034 nan 8.370 nan 0.000 0.734 161 G N 0.817 109.625 108.800 0.013 0.000 2.650 161 G HA2 -0.414 3.542 3.960 -0.007 0.000 0.245 161 G HA3 -0.414 3.542 3.960 -0.007 0.000 0.245 161 G C 0.793 175.677 174.900 -0.026 0.000 1.044 161 G CA 0.849 45.947 45.100 -0.002 0.000 0.669 161 G HN 1.039 nan 8.290 nan 0.000 0.548 162 S N 0.797 116.472 115.700 -0.041 0.000 2.561 162 S HA 0.442 4.908 4.470 -0.007 0.000 0.294 162 S C 0.403 174.911 174.600 -0.154 0.000 1.294 162 S CA 0.735 58.858 58.200 -0.128 0.000 1.055 162 S CB 1.194 64.311 63.200 -0.138 0.000 0.819 162 S HN 1.637 nan 8.310 nan 0.000 0.503 163 T N -0.589 113.791 114.554 -0.291 0.000 2.906 163 T HA 0.709 5.055 4.350 -0.007 0.000 0.295 163 T C -1.291 173.161 174.700 -0.414 0.000 1.075 163 T CA -0.773 61.210 62.100 -0.196 0.000 1.005 163 T CB 0.787 69.610 68.868 -0.075 0.000 1.136 163 T HN 0.562 nan 8.240 nan 0.000 0.498 164 Y N -0.452 119.896 120.300 0.080 0.000 2.576 164 Y HA 0.766 5.313 4.550 -0.006 0.000 0.346 164 Y C 0.322 176.222 175.900 0.000 0.000 1.018 164 Y CA -0.921 57.223 58.100 0.073 0.000 1.050 164 Y CB 2.615 41.190 38.460 0.192 0.000 1.280 164 Y HN 0.781 nan 8.280 nan 0.000 0.474 165 Q N 0.181 119.954 119.800 -0.045 0.000 2.738 165 Q HA 0.706 5.042 4.340 -0.007 0.000 0.301 165 Q C -1.776 173.808 176.000 -0.693 0.000 0.901 165 Q CA -0.981 54.565 55.803 -0.429 0.000 0.756 165 Q CB 2.925 31.542 28.738 -0.202 0.000 1.463 165 Q HN 0.625 nan 8.270 nan 0.000 0.432 166 S N -0.029 115.134 115.700 -0.895 0.000 2.565 166 S HA 0.226 4.692 4.470 -0.007 0.000 0.274 166 S C -2.372 171.993 174.600 -0.391 0.000 1.144 166 S CA -0.613 57.230 58.200 -0.595 0.000 0.849 166 S CB 1.534 64.451 63.200 -0.473 0.000 1.103 166 S HN 0.598 nan 8.310 nan 0.000 0.455 167 D N 3.082 123.391 120.400 -0.152 0.000 2.392 167 D HA 0.348 4.984 4.640 -0.007 0.000 0.228 167 D C 1.585 177.915 176.300 0.049 0.000 1.074 167 D CA -0.507 53.478 54.000 -0.025 0.000 0.838 167 D CB 0.785 41.576 40.800 -0.014 0.000 1.067 167 D HN 0.543 nan 8.370 nan 0.000 0.511 168 L N 2.754 124.041 121.223 0.107 0.000 2.085 168 L HA -0.327 4.009 4.340 -0.007 0.000 0.218 168 L C 2.362 179.365 176.870 0.222 0.000 1.080 168 L CA 1.833 56.795 54.840 0.204 0.000 0.776 168 L CB -0.953 41.227 42.059 0.202 0.000 0.891 168 L HN 0.442 nan 8.230 nan 0.000 0.437 169 S N -1.143 114.648 115.700 0.151 0.000 2.528 169 S HA -0.084 4.382 4.470 -0.007 0.000 0.244 169 S C 0.569 175.186 174.600 0.027 0.000 0.982 169 S CA 0.697 58.952 58.200 0.091 0.000 0.953 169 S CB -0.278 62.966 63.200 0.072 0.000 0.754 169 S HN 0.465 nan 8.310 nan 0.000 0.529 170 K N 0.197 120.619 120.400 0.037 0.000 2.512 170 K HA 0.472 4.788 4.320 -0.007 0.000 0.263 170 K C -1.056 175.590 176.600 0.077 0.000 0.966 170 K CA -0.953 55.348 56.287 0.023 0.000 0.851 170 K CB 1.512 34.013 32.500 0.000 0.000 1.395 170 K HN 0.043 nan 8.250 nan 0.000 0.440 171 K N 1.355 121.802 120.400 0.079 0.000 2.355 171 K HA 0.120 4.436 4.320 -0.007 0.000 0.270 171 K C -0.645 176.033 176.600 0.130 0.000 1.003 171 K CA -0.371 56.013 56.287 0.162 0.000 0.957 171 K CB 0.318 32.817 32.500 -0.001 0.000 0.939 171 K HN 0.502 nan 8.250 nan 0.000 0.482 172 F N 3.148 123.098 119.950 -0.001 0.000 2.604 172 F HA -0.103 4.420 4.527 -0.006 0.000 0.393 172 F C 0.564 176.191 175.800 -0.289 0.000 1.043 172 F CA 0.638 58.531 58.000 -0.179 0.000 1.227 172 F CB 0.350 39.160 39.000 -0.317 0.000 1.016 172 F HN 0.586 nan 8.300 nan 0.000 0.556 173 E N 6.009 125.889 120.200 -0.534 0.000 1.881 173 E HA -0.089 4.257 4.350 -0.007 0.000 0.264 173 E C 0.164 176.586 176.600 -0.297 0.000 1.243 173 E CA 0.035 56.243 56.400 -0.319 0.000 0.965 173 E CB 0.085 29.620 29.700 -0.274 0.000 1.055 173 E HN 0.760 nan 8.360 nan 0.000 0.412 174 Y N 2.154 122.519 120.300 0.108 0.000 2.293 174 Y HA -0.210 4.336 4.550 -0.007 0.000 0.291 174 Y C 2.030 178.057 175.900 0.211 0.000 1.137 174 Y CA 1.770 60.038 58.100 0.280 0.000 1.202 174 Y CB -0.255 38.378 38.460 0.288 0.000 0.990 174 Y HN 0.619 nan 8.280 nan 0.000 0.537 175 N N -0.589 118.272 118.700 0.269 0.000 2.626 175 N HA -0.099 4.637 4.740 -0.007 0.000 0.193 175 N C 0.536 176.188 175.510 0.237 0.000 1.213 175 N CA 1.243 54.426 53.050 0.223 0.000 0.914 175 N CB -0.340 38.233 38.487 0.142 0.000 0.994 175 N HN 0.268 nan 8.380 nan 0.000 0.447 176 T N -4.065 110.621 114.554 0.219 0.000 3.488 176 T HA 0.037 4.383 4.350 -0.007 0.000 0.312 176 T C -0.166 174.609 174.700 0.124 0.000 0.931 176 T CA -0.746 61.514 62.100 0.266 0.000 0.982 176 T CB -0.719 68.227 68.868 0.130 0.000 1.198 176 T HN 0.449 nan 8.240 nan 0.000 0.545 177 E N 2.385 122.721 120.200 0.227 0.000 2.360 177 E HA 0.291 4.637 4.350 -0.007 0.000 0.269 177 E C -0.428 176.280 176.600 0.179 0.000 1.022 177 E CA -0.681 55.848 56.400 0.216 0.000 0.887 177 E CB 0.742 30.710 29.700 0.448 0.000 0.990 177 E HN 0.301 nan 8.360 nan 0.000 0.426 178 K N 4.002 124.439 120.400 0.062 0.000 2.154 178 K HA 0.276 4.592 4.320 -0.007 0.000 0.264 178 K C -2.076 174.507 176.600 -0.030 0.000 1.008 178 K CA -1.941 54.382 56.287 0.059 0.000 0.937 178 K CB 0.380 32.929 32.500 0.081 0.000 1.002 178 K HN 0.542 nan 8.250 nan 0.000 0.469 179 P HA -0.036 nan 4.420 nan 0.000 0.267 179 P C -2.382 174.855 177.300 -0.104 0.000 1.195 179 P CA -0.724 62.353 63.100 -0.038 0.000 0.773 179 P CB -0.716 31.073 31.700 0.148 0.000 0.837 180 P HA -0.013 nan 4.420 nan 0.000 0.263 180 P C 0.132 177.416 177.300 -0.027 0.000 1.175 180 P CA 0.674 63.734 63.100 -0.066 0.000 0.761 180 P CB 0.202 31.931 31.700 0.049 0.000 0.794 181 I N -0.066 120.463 120.570 -0.068 0.000 2.707 181 I HA 0.377 4.543 4.170 -0.007 0.000 0.309 181 I C 0.042 176.148 176.117 -0.017 0.000 1.001 181 I CA -1.060 60.217 61.300 -0.039 0.000 1.129 181 I CB 1.476 39.417 38.000 -0.098 0.000 1.308 181 I HN 0.115 nan 8.210 nan 0.000 0.466 182 N N 5.943 124.651 118.700 0.013 0.000 2.402 182 N HA 0.173 4.909 4.740 -0.007 0.000 0.259 182 N C 1.280 176.791 175.510 0.002 0.000 1.167 182 N CA -0.046 53.014 53.050 0.017 0.000 0.949 182 N CB 1.238 39.746 38.487 0.034 0.000 1.212 182 N HN 0.725 nan 8.380 nan 0.000 0.493 183 I N -0.722 119.833 120.570 -0.025 0.000 2.761 183 I HA -0.245 3.921 4.170 -0.007 0.000 0.266 183 I C 1.403 177.516 176.117 -0.008 0.000 1.239 183 I CA 1.262 62.535 61.300 -0.045 0.000 1.451 183 I CB -0.308 37.625 38.000 -0.112 0.000 1.096 183 I HN 0.335 nan 8.210 nan 0.000 0.465 184 D N 1.410 121.817 120.400 0.013 0.000 2.317 184 D HA -0.164 4.472 4.640 -0.007 0.000 0.211 184 D C 1.116 177.435 176.300 0.031 0.000 0.966 184 D CA 0.694 54.709 54.000 0.025 0.000 0.876 184 D CB -0.265 40.552 40.800 0.029 0.000 0.927 184 D HN 0.639 nan 8.370 nan 0.000 0.519 185 E N 0.469 120.690 120.200 0.035 0.000 2.437 185 E HA 0.222 4.568 4.350 -0.007 0.000 0.195 185 E C 0.199 176.833 176.600 0.057 0.000 1.029 185 E CA -0.229 56.199 56.400 0.046 0.000 0.948 185 E CB 0.695 30.425 29.700 0.051 0.000 1.082 185 E HN 0.370 nan 8.360 nan 0.000 0.456 186 I N 1.880 122.481 120.570 0.051 0.000 2.352 186 I HA 0.033 4.199 4.170 -0.007 0.000 0.290 186 I C 1.496 177.650 176.117 0.061 0.000 1.036 186 I CA -0.110 61.229 61.300 0.065 0.000 1.336 186 I CB 1.189 39.218 38.000 0.047 0.000 1.407 186 I HN -0.004 nan 8.210 nan 0.000 0.497 187 K N 4.119 124.560 120.400 0.068 0.000 1.967 187 K HA -0.065 4.250 4.320 -0.007 0.000 0.212 187 K C 0.736 177.370 176.600 0.057 0.000 1.044 187 K CA 1.551 57.871 56.287 0.056 0.000 0.942 187 K CB 0.226 32.759 32.500 0.054 0.000 0.726 187 K HN 0.819 nan 8.250 nan 0.000 0.440 188 T N -2.167 112.427 114.554 0.067 0.000 2.841 188 T HA 0.589 4.935 4.350 -0.007 0.000 0.296 188 T C -0.487 174.260 174.700 0.079 0.000 1.166 188 T CA -1.026 61.111 62.100 0.061 0.000 1.007 188 T CB 1.567 70.463 68.868 0.047 0.000 1.253 188 T HN 0.064 nan 8.240 nan 0.000 0.511 189 I N 0.709 121.312 120.570 0.055 0.000 2.828 189 I HA 0.562 4.728 4.170 -0.007 0.000 0.302 189 I C -0.415 175.709 176.117 0.012 0.000 1.101 189 I CA -0.917 60.420 61.300 0.061 0.000 1.031 189 I CB 2.364 40.369 38.000 0.009 0.000 1.231 189 I HN 0.754 nan 8.210 nan 0.000 0.427 190 E N 3.207 123.428 120.200 0.035 0.000 2.433 190 E HA 0.858 5.203 4.350 -0.007 0.000 0.273 190 E C -1.443 175.094 176.600 -0.105 0.000 0.950 190 E CA -1.155 55.215 56.400 -0.051 0.000 0.796 190 E CB 2.919 32.610 29.700 -0.016 0.000 1.330 190 E HN 0.608 nan 8.360 nan 0.000 0.455 191 A N 1.276 123.958 122.820 -0.231 0.000 2.565 191 A HA 0.519 4.834 4.320 -0.007 0.000 0.298 191 A C -1.609 175.782 177.584 -0.321 0.000 1.062 191 A CA -0.577 51.294 52.037 -0.277 0.000 0.723 191 A CB 1.838 20.703 19.000 -0.224 0.000 1.282 191 A HN 0.542 nan 8.150 nan 0.000 0.400 192 E N 1.633 121.612 120.200 -0.368 0.000 2.308 192 E HA 0.722 5.068 4.350 -0.007 0.000 0.275 192 E C -1.784 174.754 176.600 -0.103 0.000 0.890 192 E CA -0.330 55.949 56.400 -0.202 0.000 0.754 192 E CB 1.246 30.863 29.700 -0.137 0.000 1.207 192 E HN 0.605 nan 8.360 nan 0.000 0.426 193 I N 4.052 124.603 120.570 -0.032 0.000 2.530 193 I HA 0.629 4.795 4.170 -0.007 0.000 0.297 193 I C 0.132 176.288 176.117 0.065 0.000 1.011 193 I CA -0.853 60.446 61.300 -0.002 0.000 1.107 193 I CB 1.665 39.628 38.000 -0.062 0.000 1.285 193 I HN 0.644 nan 8.210 nan 0.000 0.436 194 N N 0.000 118.721 118.700 0.035 0.000 1.763 194 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 194 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 194 N CB 0.000 38.225 38.487 -0.437 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667