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 2oqh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKITDVDVW VVNLPLVNPF XXXXXXXXGE TRTVVRVRTD SGVEGWGETX DATA SEQUENCE WGAPVAAIVR RXAPDLIGTS PFALEAFHRK QHXVPFFYGY LGYAAIAAVD DATA SEQUENCE VACWDAXGKA TGQSVTDLLG GAVRDEVPIT ALITRADAPG ATPADLPKAX DATA SEQUENCE AEHAVRVVEE GGFDAVKLKG TTDCAGDVAI LRAVREALPG VNLRVDPNAA DATA SEQUENCE WSVPDSVRAG IALEELDLEY LEDPCVGIEG XAQVKAKVRI PLCTNXCVVR DATA SEQUENCE FEDFAPAXRL NAVDVIHGDV YKWGGIAATK ALAAHCETFG LGXNLHSGGE DATA SEQUENCE LGIATAAHLA VVSSTPVLSR AIDSXYYLHA DDIIEPLHLE NGRLRVPSGP DATA SEQUENCE GLGVSVDEDK LRHYAGVN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 L N 2.860 124.098 121.223 0.025 0.000 3.092 3 L HA -0.115 4.225 4.340 0.000 0.000 0.617 3 L C -0.785 176.111 176.870 0.043 0.000 1.006 3 L CA 1.035 55.907 54.840 0.054 0.000 1.302 3 L CB -0.972 41.161 42.059 0.124 0.000 1.573 3 L HN 0.403 nan 8.230 nan 0.000 0.771 4 K N 5.225 125.635 120.400 0.016 0.000 2.267 4 K HA 0.690 5.010 4.320 0.000 0.000 0.246 4 K C -0.157 176.431 176.600 -0.021 0.000 0.954 4 K CA -1.026 55.260 56.287 -0.002 0.000 0.824 4 K CB 1.601 34.097 32.500 -0.005 0.000 1.167 4 K HN 0.444 nan 8.250 nan 0.000 0.431 5 I N 2.299 122.844 120.570 -0.042 0.000 2.416 5 I HA -0.017 4.153 4.170 0.000 0.000 0.288 5 I C 1.416 177.499 176.117 -0.056 0.000 1.051 5 I CA 0.094 61.354 61.300 -0.066 0.000 1.375 5 I CB 1.179 39.120 38.000 -0.099 0.000 1.407 5 I HN 0.859 nan 8.210 nan 0.000 0.516 6 T N 0.510 115.031 114.554 -0.056 0.000 3.039 6 T HA 0.187 4.537 4.350 0.000 0.000 0.250 6 T C 0.402 175.066 174.700 -0.059 0.000 1.052 6 T CA 0.138 62.209 62.100 -0.047 0.000 1.125 6 T CB 0.341 69.188 68.868 -0.034 0.000 0.908 6 T HN 0.481 nan 8.240 nan 0.000 0.473 7 D N 0.287 120.639 120.400 -0.079 0.000 2.753 7 D HA 0.527 5.167 4.640 0.000 0.000 0.224 7 D C -1.647 174.575 176.300 -0.130 0.000 1.213 7 D CA -0.451 53.492 54.000 -0.096 0.000 0.833 7 D CB 3.216 43.965 40.800 -0.085 0.000 1.607 7 D HN 0.027 nan 8.370 nan 0.000 0.463 8 V N 1.965 121.793 119.914 -0.143 0.000 2.419 8 V HA 0.251 4.372 4.120 0.000 0.000 0.287 8 V C -0.817 175.153 176.094 -0.207 0.000 1.017 8 V CA -0.738 61.461 62.300 -0.168 0.000 0.844 8 V CB 1.821 33.558 31.823 -0.144 0.000 1.011 8 V HN 0.406 nan 8.190 nan 0.000 0.429 9 D N 3.268 123.503 120.400 -0.275 0.000 2.248 9 D HA 0.648 5.288 4.640 0.000 0.000 0.246 9 D C -0.737 175.257 176.300 -0.510 0.000 1.027 9 D CA -0.211 53.504 54.000 -0.474 0.000 0.853 9 D CB 3.071 43.475 40.800 -0.660 0.000 1.243 9 D HN 0.290 nan 8.370 nan 0.000 0.462 10 V N 2.096 121.677 119.914 -0.555 0.000 2.540 10 V HA 0.459 4.579 4.120 0.000 0.000 0.302 10 V C -0.497 175.402 176.094 -0.325 0.000 1.035 10 V CA -0.914 61.220 62.300 -0.277 0.000 0.873 10 V CB 2.438 34.185 31.823 -0.127 0.000 0.992 10 V HN 0.456 nan 8.190 nan 0.000 0.428 11 W N 2.251 123.592 121.300 0.069 0.000 2.844 11 W HA 0.740 5.400 4.660 0.000 0.000 0.340 11 W C -1.171 175.391 176.519 0.072 0.000 1.093 11 W CA -0.728 56.664 57.345 0.078 0.000 1.212 11 W CB 2.341 31.872 29.460 0.118 0.000 1.422 11 W HN 0.288 nan 8.180 nan 0.000 0.515 12 V N 3.342 123.427 119.914 0.285 0.000 2.448 12 V HA 0.488 4.608 4.120 0.000 0.000 0.295 12 V C -0.057 176.139 176.094 0.171 0.000 1.025 12 V CA -0.775 61.633 62.300 0.181 0.000 0.859 12 V CB 1.424 33.316 31.823 0.114 0.000 0.988 12 V HN 0.344 nan 8.190 nan 0.000 0.431 13 V N 2.068 122.060 119.914 0.131 0.000 3.040 13 V HA 0.776 4.896 4.120 0.000 0.000 0.312 13 V C -0.939 175.187 176.094 0.052 0.000 1.115 13 V CA -0.876 61.489 62.300 0.110 0.000 0.998 13 V CB 2.648 34.541 31.823 0.117 0.000 1.042 13 V HN 0.704 nan 8.190 nan 0.000 0.433 14 N N 2.255 120.990 118.700 0.058 0.000 2.407 14 N HA 0.803 5.543 4.740 0.000 0.000 0.277 14 N C -1.255 174.222 175.510 -0.055 0.000 0.995 14 N CA -0.160 52.895 53.050 0.008 0.000 0.903 14 N CB 1.504 40.007 38.487 0.026 0.000 1.218 14 N HN 0.700 nan 8.380 nan 0.000 0.487 15 L N 3.256 124.386 121.223 -0.155 0.000 2.354 15 L HA 0.633 4.973 4.340 0.000 0.000 0.269 15 L C -2.023 174.750 176.870 -0.162 0.000 1.005 15 L CA -1.713 52.939 54.840 -0.314 0.000 0.819 15 L CB 1.905 43.738 42.059 -0.378 0.000 1.311 15 L HN 0.392 nan 8.230 nan 0.000 0.423 16 P HA 0.269 nan 4.420 nan 0.000 0.274 16 P C -1.288 175.965 177.300 -0.079 0.000 1.231 16 P CA -0.253 62.807 63.100 -0.066 0.000 0.790 16 P CB 1.106 32.792 31.700 -0.024 0.000 0.951 17 L N 1.269 122.455 121.223 -0.062 0.000 2.381 17 L HA 0.615 4.955 4.340 0.000 0.000 0.268 17 L C -0.466 176.368 176.870 -0.060 0.000 0.997 17 L CA -1.108 53.691 54.840 -0.068 0.000 0.818 17 L CB 2.461 44.485 42.059 -0.058 0.000 1.310 17 L HN 0.105 nan 8.230 nan 0.000 0.416 18 V N 1.223 121.091 119.914 -0.076 0.000 2.808 18 V HA 0.320 4.440 4.120 0.000 0.000 0.308 18 V C -0.787 175.280 176.094 -0.045 0.000 1.099 18 V CA -0.751 61.511 62.300 -0.064 0.000 0.920 18 V CB 2.252 34.019 31.823 -0.093 0.000 1.014 18 V HN 0.737 nan 8.190 nan 0.000 0.425 19 N N 6.107 124.806 118.700 -0.002 0.000 2.437 19 N HA 0.386 5.126 4.740 0.000 0.000 0.243 19 N C -1.039 174.443 175.510 -0.047 0.000 1.041 19 N CA -1.851 51.238 53.050 0.065 0.000 0.940 19 N CB 1.575 40.146 38.487 0.141 0.000 1.133 19 N HN 0.405 nan 8.380 nan 0.000 0.506 20 P HA -0.013 nan 4.420 nan 0.000 0.239 20 P C -0.599 176.321 177.300 -0.632 0.000 1.184 20 P CA 0.767 63.565 63.100 -0.503 0.000 0.760 20 P CB 0.022 31.300 31.700 -0.703 0.000 0.884 31 E N -0.815 119.349 120.200 -0.060 0.000 2.340 31 E HA 0.677 5.027 4.350 0.000 0.000 0.273 31 E C -1.157 175.409 176.600 -0.058 0.000 0.891 31 E CA -0.601 55.762 56.400 -0.061 0.000 0.757 31 E CB 2.221 31.889 29.700 -0.053 0.000 1.231 31 E HN 0.379 nan 8.360 nan 0.000 0.439 32 T N 3.519 118.039 114.554 -0.057 0.000 2.797 32 T HA 0.575 4.925 4.350 0.000 0.000 0.279 32 T C -0.745 173.960 174.700 0.008 0.000 0.991 32 T CA -0.836 61.243 62.100 -0.034 0.000 0.979 32 T CB 0.817 69.646 68.868 -0.065 0.000 0.943 32 T HN 0.257 nan 8.240 nan 0.000 0.444 33 R N 1.502 122.018 120.500 0.027 0.000 2.740 33 R HA 0.563 4.903 4.340 0.000 0.000 0.273 33 R C -0.956 175.394 176.300 0.083 0.000 0.998 33 R CA -0.814 55.314 56.100 0.046 0.000 0.900 33 R CB 1.701 32.003 30.300 0.002 0.000 1.223 33 R HN 0.502 nan 8.270 nan 0.000 0.466 34 T N 1.330 115.942 114.554 0.097 0.000 2.767 34 T HA 0.446 4.796 4.350 0.000 0.000 0.284 34 T C -0.157 174.638 174.700 0.159 0.000 0.973 34 T CA -0.437 61.743 62.100 0.134 0.000 0.996 34 T CB 1.321 70.260 68.868 0.118 0.000 0.927 34 T HN 0.146 nan 8.240 nan 0.000 0.456 35 V N 4.181 124.246 119.914 0.250 0.000 2.513 35 V HA 0.632 4.752 4.120 0.000 0.000 0.299 35 V C -0.212 176.129 176.094 0.412 0.000 1.035 35 V CA -0.716 61.782 62.300 0.331 0.000 0.889 35 V CB 1.915 33.964 31.823 0.376 0.000 0.988 35 V HN 0.655 nan 8.190 nan 0.000 0.440 36 V N 4.499 124.611 119.914 0.330 0.000 2.735 36 V HA 0.631 4.751 4.120 0.000 0.000 0.310 36 V C -0.249 175.867 176.094 0.038 0.000 1.061 36 V CA -0.840 61.571 62.300 0.184 0.000 0.913 36 V CB 2.148 34.017 31.823 0.077 0.000 1.005 36 V HN 0.896 nan 8.190 nan 0.000 0.428 37 R N 2.598 122.997 120.500 -0.169 0.000 2.513 37 R HA 0.743 5.083 4.340 0.000 0.000 0.301 37 R C -1.972 174.097 176.300 -0.386 0.000 0.968 37 R CA -0.404 55.324 56.100 -0.621 0.000 0.872 37 R CB 2.027 31.752 30.300 -0.959 0.000 1.177 37 R HN 0.537 nan 8.270 nan 0.000 0.444 38 V N 5.449 125.143 119.914 -0.367 0.000 2.347 38 V HA 0.407 4.527 4.120 0.000 0.000 0.280 38 V C 0.107 176.070 176.094 -0.217 0.000 1.021 38 V CA -0.641 61.511 62.300 -0.246 0.000 0.847 38 V CB 1.287 32.984 31.823 -0.209 0.000 0.990 38 V HN 0.676 nan 8.190 nan 0.000 0.444 39 R N 3.385 123.786 120.500 -0.165 0.000 2.346 39 R HA 0.639 4.979 4.340 0.000 0.000 0.311 39 R C -0.150 176.103 176.300 -0.079 0.000 0.983 39 R CA -0.247 55.787 56.100 -0.110 0.000 0.880 39 R CB 1.536 31.786 30.300 -0.083 0.000 1.100 39 R HN 0.833 nan 8.270 nan 0.000 0.453 40 T N -0.247 114.275 114.554 -0.052 0.000 2.885 40 T HA 0.131 4.481 4.350 0.000 0.000 0.285 40 T C 0.546 175.238 174.700 -0.013 0.000 1.019 40 T CA -0.896 61.184 62.100 -0.033 0.000 1.010 40 T CB 1.561 70.415 68.868 -0.022 0.000 1.022 40 T HN 0.640 nan 8.240 nan 0.000 0.466 41 D N 0.901 121.296 120.400 -0.008 0.000 2.400 41 D HA -0.079 4.561 4.640 0.000 0.000 0.242 41 D C 1.499 177.804 176.300 0.008 0.000 1.077 41 D CA 0.682 54.682 54.000 -0.001 0.000 0.943 41 D CB -0.399 40.401 40.800 -0.001 0.000 0.882 41 D HN 0.562 nan 8.370 nan 0.000 0.529 42 S N -2.177 113.531 115.700 0.013 0.000 2.523 42 S HA 0.422 4.892 4.470 0.000 0.000 0.217 42 S C 1.785 176.399 174.600 0.023 0.000 0.996 42 S CA 0.223 58.435 58.200 0.021 0.000 0.921 42 S CB 0.252 63.471 63.200 0.033 0.000 0.829 42 S HN 0.512 nan 8.310 nan 0.000 0.495 43 G N 0.589 109.400 108.800 0.019 0.000 2.234 43 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 43 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 43 G C 0.070 174.989 174.900 0.031 0.000 0.997 43 G CA -0.075 45.040 45.100 0.026 0.000 0.623 43 G HN 0.662 nan 8.290 nan 0.000 0.514 44 V N 1.677 121.607 119.914 0.027 0.000 2.637 44 V HA 0.449 4.569 4.120 0.000 0.000 0.296 44 V C 0.466 176.564 176.094 0.006 0.000 1.046 44 V CA 0.408 62.726 62.300 0.029 0.000 1.066 44 V CB 1.394 33.234 31.823 0.028 0.000 0.968 44 V HN 0.417 nan 8.190 nan 0.000 0.483 45 E N 2.494 122.708 120.200 0.024 0.000 2.238 45 E HA 0.655 5.005 4.350 0.000 0.000 0.267 45 E C -0.102 176.477 176.600 -0.034 0.000 0.887 45 E CA -0.577 55.801 56.400 -0.037 0.000 0.769 45 E CB 2.303 32.007 29.700 0.007 0.000 1.187 45 E HN 0.807 nan 8.360 nan 0.000 0.416 46 G N 1.805 110.503 108.800 -0.170 0.000 2.495 46 G HA2 0.523 4.483 3.960 0.000 0.000 0.318 46 G HA3 0.523 4.483 3.960 0.000 0.000 0.318 46 G C -1.666 173.094 174.900 -0.234 0.000 1.257 46 G CA -0.538 44.514 45.100 -0.081 0.000 0.962 46 G HN 0.345 nan 8.290 nan 0.000 0.483 47 W N 0.284 121.617 121.300 0.055 0.000 2.689 47 W HA 0.698 5.358 4.660 0.000 0.000 0.340 47 W C 0.325 176.892 176.519 0.080 0.000 1.060 47 W CA -0.465 56.922 57.345 0.070 0.000 1.218 47 W CB 2.915 32.404 29.460 0.048 0.000 1.410 47 W HN 0.813 nan 8.180 nan 0.000 0.528 48 G N 1.113 110.107 108.800 0.323 0.000 2.659 48 G HA2 0.589 4.549 3.960 0.000 0.000 0.296 48 G HA3 0.589 4.549 3.960 0.000 0.000 0.296 48 G C -2.046 172.990 174.900 0.226 0.000 1.369 48 G CA -0.659 44.590 45.100 0.247 0.000 0.937 48 G HN 0.365 nan 8.290 nan 0.000 0.485 49 E N -0.110 120.179 120.200 0.149 0.000 2.292 49 E HA 0.652 5.002 4.350 0.000 0.000 0.272 49 E C -1.328 175.208 176.600 -0.105 0.000 0.881 49 E CA -0.520 55.906 56.400 0.044 0.000 0.754 49 E CB 2.760 32.448 29.700 -0.019 0.000 1.201 49 E HN 0.474 nan 8.360 nan 0.000 0.425 53 G N -0.153 108.777 108.800 0.216 0.000 2.887 53 G HA2 0.466 4.426 3.960 0.000 0.000 0.210 53 G HA3 0.466 4.426 3.960 0.000 0.000 0.210 53 G C 1.176 176.149 174.900 0.121 0.000 1.964 53 G CA 0.910 46.085 45.100 0.125 0.000 0.738 53 G HN 0.876 nan 8.290 nan 0.000 0.790 54 A N 1.671 124.542 122.820 0.084 0.000 1.893 54 A HA -0.127 4.193 4.320 0.000 0.000 0.222 54 A C 0.973 178.610 177.584 0.088 0.000 1.309 54 A CA 3.336 55.416 52.037 0.072 0.000 0.681 54 A CB -1.866 17.166 19.000 0.053 0.000 0.842 54 A HN 0.433 nan 8.150 nan 0.000 0.468 55 P HA -0.081 nan 4.420 nan 0.000 0.217 55 P C 1.569 178.908 177.300 0.065 0.000 1.150 55 P CA 1.742 64.919 63.100 0.128 0.000 0.832 55 P CB -0.280 31.547 31.700 0.212 0.000 0.787 56 V N 0.799 120.766 119.914 0.087 0.000 2.379 56 V HA -0.139 3.981 4.120 0.000 0.000 0.245 56 V C 2.906 179.004 176.094 0.006 0.000 1.044 56 V CA 1.919 64.233 62.300 0.023 0.000 1.036 56 V CB -1.672 30.186 31.823 0.058 0.000 0.664 56 V HN 0.093 nan 8.190 nan 0.000 0.453 57 A N 0.191 123.033 122.820 0.037 0.000 1.933 57 A HA -0.098 4.222 4.320 0.000 0.000 0.218 57 A C 2.408 179.981 177.584 -0.018 0.000 1.175 57 A CA 1.977 54.026 52.037 0.019 0.000 0.628 57 A CB -0.662 18.360 19.000 0.036 0.000 0.814 57 A HN 0.553 nan 8.150 nan 0.000 0.444 58 A N 0.022 122.832 122.820 -0.018 0.000 1.930 58 A HA -0.057 4.263 4.320 0.000 0.000 0.217 58 A C 2.090 179.622 177.584 -0.087 0.000 1.175 58 A CA 1.460 53.477 52.037 -0.034 0.000 0.627 58 A CB -0.566 18.433 19.000 -0.002 0.000 0.815 58 A HN 0.506 nan 8.150 nan 0.000 0.443 59 I N -0.337 120.134 120.570 -0.165 0.000 2.252 59 I HA -0.201 3.969 4.170 0.000 0.000 0.245 59 I C 2.294 178.323 176.117 -0.148 0.000 1.102 59 I CA 1.067 62.189 61.300 -0.295 0.000 1.385 59 I CB -0.384 37.327 38.000 -0.482 0.000 1.064 59 I HN 0.145 nan 8.210 nan 0.000 0.414 60 V N 0.924 120.789 119.914 -0.081 0.000 2.343 60 V HA -0.263 3.857 4.120 0.000 0.000 0.247 60 V C 2.519 178.589 176.094 -0.041 0.000 1.051 60 V CA 1.835 64.116 62.300 -0.032 0.000 1.036 60 V CB -0.823 30.992 31.823 -0.012 0.000 0.654 60 V HN 0.378 nan 8.190 nan 0.000 0.451 61 R N -0.549 119.918 120.500 -0.056 0.000 2.115 61 R HA -0.031 4.309 4.340 0.000 0.000 0.230 61 R C 1.483 177.758 176.300 -0.042 0.000 1.111 61 R CA 0.636 56.701 56.100 -0.059 0.000 0.976 61 R CB -0.147 30.114 30.300 -0.064 0.000 0.870 61 R HN 0.505 nan 8.270 nan 0.000 0.445 65 P HA -0.112 nan 4.420 nan 0.000 0.217 65 P C 0.415 177.715 177.300 0.000 0.000 1.148 65 P CA 1.622 64.713 63.100 -0.014 0.000 0.828 65 P CB -0.071 31.624 31.700 -0.009 0.000 0.783 66 D N -1.313 119.101 120.400 0.022 0.000 2.348 66 D HA -0.013 4.627 4.640 0.000 0.000 0.216 66 D C 1.657 177.982 176.300 0.042 0.000 0.970 66 D CA 0.812 54.840 54.000 0.046 0.000 0.889 66 D CB -0.036 40.815 40.800 0.086 0.000 0.912 66 D HN 0.259 nan 8.370 nan 0.000 0.524 67 L N 0.319 121.542 121.223 0.001 0.000 2.513 67 L HA 0.074 4.414 4.340 0.000 0.000 0.222 67 L C 0.628 177.463 176.870 -0.059 0.000 1.096 67 L CA -0.066 54.742 54.840 -0.054 0.000 0.857 67 L CB 0.459 42.430 42.059 -0.147 0.000 1.026 67 L HN -0.121 nan 8.230 nan 0.000 0.469 68 I N 1.464 122.008 120.570 -0.044 0.000 2.587 68 I HA 0.079 4.249 4.170 0.000 0.000 0.284 68 I C 1.421 177.522 176.117 -0.028 0.000 1.134 68 I CA 1.004 62.279 61.300 -0.042 0.000 1.410 68 I CB -0.313 37.665 38.000 -0.037 0.000 1.392 68 I HN 0.397 nan 8.210 nan 0.000 0.545 69 G N 4.492 113.274 108.800 -0.029 0.000 2.176 69 G HA2 -0.220 3.740 3.960 0.000 0.000 0.232 69 G HA3 -0.220 3.740 3.960 0.000 0.000 0.232 69 G C 0.350 175.243 174.900 -0.012 0.000 0.986 69 G CA 0.216 45.306 45.100 -0.017 0.000 0.643 69 G HN 0.817 nan 8.290 nan 0.000 0.522 70 T N -1.407 113.135 114.554 -0.021 0.000 2.927 70 T HA 0.707 5.057 4.350 0.000 0.000 0.281 70 T C 0.385 175.074 174.700 -0.017 0.000 0.998 70 T CA 0.449 62.541 62.100 -0.013 0.000 1.019 70 T CB 1.992 70.850 68.868 -0.016 0.000 1.061 70 T HN 1.075 nan 8.240 nan 0.000 0.518 71 S N 1.764 117.469 115.700 0.009 0.000 2.562 71 S HA 0.351 4.821 4.470 0.000 0.000 0.275 71 S C -1.264 173.335 174.600 -0.002 0.000 1.281 71 S CA -1.829 56.398 58.200 0.046 0.000 1.045 71 S CB 0.608 63.871 63.200 0.107 0.000 0.962 71 S HN 0.675 nan 8.310 nan 0.000 0.503 72 P HA -0.017 nan 4.420 nan 0.000 0.226 72 P C 0.794 177.909 177.300 -0.309 0.000 1.153 72 P CA 0.882 63.846 63.100 -0.227 0.000 0.777 72 P CB -0.073 31.451 31.700 -0.294 0.000 0.794 73 F N 0.828 120.684 119.950 -0.158 0.000 2.661 73 F HA 0.134 4.661 4.527 0.000 0.000 0.298 73 F C 1.931 177.649 175.800 -0.137 0.000 1.137 73 F CA 0.350 58.244 58.000 -0.177 0.000 1.454 73 F CB -0.592 38.333 39.000 -0.125 0.000 1.103 73 F HN -0.119 nan 8.300 nan 0.000 0.577 74 A N 0.565 123.425 122.820 0.065 0.000 3.135 74 A HA 0.294 4.614 4.320 0.000 0.000 0.253 74 A C 1.500 179.127 177.584 0.071 0.000 1.638 74 A CA -0.058 52.017 52.037 0.062 0.000 1.295 74 A CB -1.086 17.951 19.000 0.061 0.000 1.106 74 A HN 0.425 nan 8.150 nan 0.000 0.648 75 L N -0.656 120.600 121.223 0.054 0.000 2.056 75 L HA -0.126 4.214 4.340 0.000 0.000 0.207 75 L C 2.395 179.444 176.870 0.299 0.000 1.078 75 L CA 1.002 55.942 54.840 0.166 0.000 0.749 75 L CB -0.283 41.855 42.059 0.133 0.000 0.901 75 L HN 0.512 nan 8.230 nan 0.000 0.433 76 E N 0.364 120.692 120.200 0.213 0.000 2.058 76 E HA -0.244 4.106 4.350 0.000 0.000 0.194 76 E C 2.264 178.958 176.600 0.156 0.000 0.997 76 E CA 1.510 58.023 56.400 0.189 0.000 0.801 76 E CB -0.155 29.611 29.700 0.110 0.000 0.746 76 E HN 0.487 nan 8.360 nan 0.000 0.450 77 A N 1.020 123.918 122.820 0.129 0.000 1.902 77 A HA -0.174 4.146 4.320 0.000 0.000 0.217 77 A C 2.031 179.693 177.584 0.129 0.000 1.181 77 A CA 1.229 53.328 52.037 0.104 0.000 0.623 77 A CB -0.736 18.317 19.000 0.089 0.000 0.818 77 A HN 0.285 nan 8.150 nan 0.000 0.443 78 F N 0.624 120.572 119.950 -0.003 0.000 2.075 78 F HA -0.203 4.324 4.527 0.000 0.000 0.297 78 F C 2.427 178.197 175.800 -0.050 0.000 1.113 78 F CA 2.125 60.088 58.000 -0.063 0.000 1.218 78 F CB -0.664 38.240 39.000 -0.161 0.000 0.984 78 F HN 0.377 nan 8.300 nan 0.000 0.472 79 H N 0.490 119.435 119.070 -0.209 0.000 2.352 79 H HA -0.076 4.480 4.556 0.000 0.000 0.299 79 H C 2.453 177.693 175.328 -0.146 0.000 1.097 79 H CA 1.662 57.549 56.048 -0.269 0.000 1.311 79 H CB -0.203 29.551 29.762 -0.013 0.000 1.377 79 H HN 0.189 nan 8.280 nan 0.000 0.504 80 R N 1.102 121.632 120.500 0.051 0.000 2.081 80 R HA -0.105 4.235 4.340 0.000 0.000 0.235 80 R C 2.310 178.631 176.300 0.035 0.000 1.131 80 R CA 0.683 56.783 56.100 -0.000 0.000 0.960 80 R CB -0.442 29.840 30.300 -0.029 0.000 0.856 80 R HN 0.338 nan 8.270 nan 0.000 0.436 81 K N 0.647 121.049 120.400 0.004 0.000 2.147 81 K HA -0.124 4.196 4.320 0.000 0.000 0.205 81 K C 0.982 177.603 176.600 0.035 0.000 1.049 81 K CA 1.206 57.514 56.287 0.036 0.000 0.936 81 K CB 0.277 32.794 32.500 0.030 0.000 0.722 81 K HN 0.053 nan 8.250 nan 0.000 0.446 82 Q N 0.504 120.241 119.800 -0.104 0.000 2.189 82 Q HA 0.008 4.348 4.340 0.000 0.000 0.221 82 Q C 0.018 176.004 176.000 -0.024 0.000 0.848 82 Q CA -0.101 55.633 55.803 -0.115 0.000 1.007 82 Q CB 0.277 28.810 28.738 -0.342 0.000 1.116 82 Q HN 0.506 nan 8.270 nan 0.000 0.481 86 P HA -0.085 nan 4.420 nan 0.000 0.221 86 P C 1.595 178.788 177.300 -0.177 0.000 1.150 86 P CA 1.224 64.099 63.100 -0.375 0.000 0.800 86 P CB -0.027 31.014 31.700 -1.099 0.000 0.787 87 F N -0.578 119.196 119.950 -0.293 0.000 2.161 87 F HA -0.181 4.346 4.527 0.000 0.000 0.300 87 F C 1.587 177.095 175.800 -0.487 0.000 1.089 87 F CA 1.691 59.437 58.000 -0.424 0.000 1.282 87 F CB -0.557 38.062 39.000 -0.635 0.000 1.010 87 F HN -0.186 nan 8.300 nan 0.000 0.485 88 F N -2.351 117.485 119.950 -0.189 0.000 2.383 88 F HA 0.057 4.584 4.527 0.000 0.000 0.287 88 F C 1.638 177.206 175.800 -0.386 0.000 1.069 88 F CA 0.589 58.361 58.000 -0.380 0.000 1.402 88 F CB -1.048 37.711 39.000 -0.401 0.000 1.116 88 F HN -0.187 nan 8.300 nan 0.000 0.549 89 Y N 0.426 120.757 120.300 0.053 0.000 2.466 89 Y HA 0.355 4.905 4.550 0.000 0.000 0.272 89 Y C 1.810 177.682 175.900 -0.046 0.000 1.169 89 Y CA -0.015 58.083 58.100 -0.002 0.000 1.285 89 Y CB -0.668 37.792 38.460 -0.001 0.000 1.078 89 Y HN 0.133 nan 8.280 nan 0.000 0.523 90 G N 0.709 109.527 108.800 0.031 0.000 2.594 90 G HA2 -0.460 3.500 3.960 0.000 0.000 0.297 90 G HA3 -0.460 3.500 3.960 0.000 0.000 0.297 90 G C 0.820 175.813 174.900 0.155 0.000 1.273 90 G CA 0.639 45.761 45.100 0.038 0.000 0.974 90 G HN 0.252 nan 8.290 nan 0.000 0.552 91 Y N 1.064 121.379 120.300 0.025 0.000 2.102 91 Y HA -0.141 4.409 4.550 0.000 0.000 0.280 91 Y C 3.010 178.905 175.900 -0.009 0.000 1.178 91 Y CA 2.633 60.752 58.100 0.032 0.000 1.146 91 Y CB -0.793 37.604 38.460 -0.105 0.000 0.968 91 Y HN 0.370 nan 8.280 nan 0.000 0.504 92 L N -1.079 120.151 121.223 0.012 0.000 2.191 92 L HA -0.177 4.163 4.340 0.000 0.000 0.212 92 L C 2.652 179.522 176.870 0.001 0.000 1.103 92 L CA 1.151 55.923 54.840 -0.113 0.000 0.769 92 L CB -1.324 40.649 42.059 -0.143 0.000 0.908 92 L HN 0.310 nan 8.230 nan 0.000 0.438 93 G N -0.719 108.114 108.800 0.055 0.000 2.404 93 G HA2 -0.276 3.684 3.960 0.000 0.000 0.215 93 G HA3 -0.276 3.684 3.960 0.000 0.000 0.215 93 G C 1.302 176.205 174.900 0.005 0.000 1.174 93 G CA 0.452 45.542 45.100 -0.016 0.000 0.780 93 G HN 0.212 nan 8.290 nan 0.000 0.537 94 Y N 1.376 121.749 120.300 0.121 0.000 2.181 94 Y HA 0.004 4.554 4.550 0.000 0.000 0.288 94 Y C 3.156 179.168 175.900 0.187 0.000 1.146 94 Y CA 0.851 59.036 58.100 0.142 0.000 1.164 94 Y CB -0.531 37.990 38.460 0.101 0.000 0.982 94 Y HN 0.264 nan 8.280 nan 0.000 0.515 95 A N -0.158 122.867 122.820 0.341 0.000 1.933 95 A HA -0.104 4.216 4.320 0.000 0.000 0.218 95 A C 2.444 180.157 177.584 0.215 0.000 1.175 95 A CA 1.732 53.934 52.037 0.275 0.000 0.628 95 A CB -1.163 17.898 19.000 0.102 0.000 0.814 95 A HN 0.399 nan 8.150 nan 0.000 0.444 96 A N 0.044 122.942 122.820 0.129 0.000 1.873 96 A HA -0.051 4.269 4.320 0.000 0.000 0.215 96 A C 2.116 179.803 177.584 0.172 0.000 1.186 96 A CA 1.444 53.538 52.037 0.096 0.000 0.616 96 A CB -0.602 18.391 19.000 -0.011 0.000 0.823 96 A HN 0.474 nan 8.150 nan 0.000 0.442 97 I N -0.111 120.580 120.570 0.202 0.000 2.208 97 I HA -0.316 3.855 4.170 0.000 0.000 0.245 97 I C 2.989 179.332 176.117 0.376 0.000 1.097 97 I CA 1.101 62.583 61.300 0.303 0.000 1.363 97 I CB -0.377 37.774 38.000 0.251 0.000 1.051 97 I HN 0.374 nan 8.210 nan 0.000 0.413 98 A N 0.806 123.842 122.820 0.359 0.000 1.908 98 A HA -0.227 4.093 4.320 0.000 0.000 0.218 98 A C 2.561 180.347 177.584 0.336 0.000 1.181 98 A CA 2.023 54.267 52.037 0.346 0.000 0.627 98 A CB -0.876 18.308 19.000 0.306 0.000 0.818 98 A HN 0.456 nan 8.150 nan 0.000 0.445 99 A N -0.591 122.422 122.820 0.320 0.000 1.883 99 A HA -0.060 4.260 4.320 0.000 0.000 0.217 99 A C 2.236 179.932 177.584 0.186 0.000 1.186 99 A CA 2.002 54.196 52.037 0.261 0.000 0.624 99 A CB -0.997 18.119 19.000 0.193 0.000 0.822 99 A HN 0.464 nan 8.150 nan 0.000 0.444 100 V N 0.258 120.259 119.914 0.146 0.000 2.427 100 V HA -0.246 3.874 4.120 0.000 0.000 0.248 100 V C 2.247 178.344 176.094 0.006 0.000 1.051 100 V CA 2.386 64.688 62.300 0.003 0.000 1.048 100 V CB -0.884 30.879 31.823 -0.100 0.000 0.666 100 V HN 0.757 nan 8.190 nan 0.000 0.456 101 D N 0.133 120.646 120.400 0.189 0.000 2.104 101 D HA -0.170 4.470 4.640 0.000 0.000 0.194 101 D C 2.029 178.543 176.300 0.357 0.000 0.994 101 D CA 1.651 55.832 54.000 0.302 0.000 0.830 101 D CB -0.022 41.075 40.800 0.495 0.000 0.959 101 D HN 0.192 nan 8.370 nan 0.000 0.452 102 V N 0.748 120.848 119.914 0.311 0.000 2.343 102 V HA -0.223 3.897 4.120 0.000 0.000 0.247 102 V C 2.553 178.789 176.094 0.238 0.000 1.051 102 V CA 1.771 64.248 62.300 0.295 0.000 1.036 102 V CB -0.971 31.008 31.823 0.260 0.000 0.654 102 V HN 0.372 nan 8.190 nan 0.000 0.451 103 A N -1.008 121.902 122.820 0.149 0.000 1.940 103 A HA -0.273 4.048 4.320 0.000 0.000 0.219 103 A C 2.348 179.931 177.584 -0.002 0.000 1.176 103 A CA 2.301 54.376 52.037 0.063 0.000 0.631 103 A CB -1.107 17.881 19.000 -0.020 0.000 0.814 103 A HN 0.602 nan 8.150 nan 0.000 0.446 104 C N -3.014 116.257 119.300 -0.049 0.000 2.440 104 C HA -0.122 4.338 4.460 0.000 0.000 0.278 104 C C 2.376 177.249 174.990 -0.195 0.000 1.295 104 C CA 0.465 59.372 59.018 -0.186 0.000 1.738 104 C CB -1.729 25.841 27.740 -0.283 0.000 1.987 104 C HN 0.831 nan 8.230 nan 0.000 0.492 105 W N 1.152 122.398 121.300 -0.089 0.000 2.358 105 W HA -0.112 4.548 4.660 0.000 0.000 0.303 105 W C 2.277 178.755 176.519 -0.068 0.000 1.208 105 W CA 1.721 59.020 57.345 -0.076 0.000 1.274 105 W CB -0.523 28.933 29.460 -0.005 0.000 1.138 105 W HN 0.334 nan 8.180 nan 0.000 0.515 106 D N 0.062 120.587 120.400 0.208 0.000 2.097 106 D HA -0.094 4.546 4.640 0.000 0.000 0.195 106 D C 1.451 177.789 176.300 0.062 0.000 0.989 106 D CA 1.438 55.526 54.000 0.146 0.000 0.827 106 D CB -0.514 40.386 40.800 0.167 0.000 0.966 106 D HN -0.052 nan 8.370 nan 0.000 0.456 110 K N 0.981 121.419 120.400 0.064 0.000 2.057 110 K HA 0.205 4.525 4.320 0.000 0.000 0.206 110 K C 2.728 179.372 176.600 0.074 0.000 1.050 110 K CA 1.261 57.589 56.287 0.067 0.000 0.935 110 K CB -0.096 32.443 32.500 0.065 0.000 0.715 110 K HN 0.269 nan 8.250 nan 0.000 0.439 111 A N 1.207 124.074 122.820 0.079 0.000 2.015 111 A HA -0.122 4.198 4.320 0.000 0.000 0.219 111 A C 2.078 179.755 177.584 0.154 0.000 1.163 111 A CA 1.965 54.079 52.037 0.128 0.000 0.646 111 A CB -0.648 18.472 19.000 0.200 0.000 0.806 111 A HN 0.469 nan 8.150 nan 0.000 0.448 112 T N -5.104 109.546 114.554 0.161 0.000 3.040 112 T HA 0.410 4.760 4.350 0.000 0.000 0.250 112 T C 1.311 176.071 174.700 0.099 0.000 1.058 112 T CA 1.015 63.202 62.100 0.146 0.000 0.988 112 T CB 0.105 69.084 68.868 0.184 0.000 0.993 112 T HN 1.625 nan 8.240 nan 0.000 0.519 113 G N 1.565 110.418 108.800 0.088 0.000 2.198 113 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 113 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 113 G C -0.271 174.672 174.900 0.070 0.000 1.025 113 G CA 0.008 45.150 45.100 0.070 0.000 0.769 113 G HN 0.641 nan 8.290 nan 0.000 0.507 114 Q N -0.027 119.824 119.800 0.085 0.000 2.387 114 Q HA 0.615 4.955 4.340 0.000 0.000 0.273 114 Q C 0.477 176.531 176.000 0.091 0.000 1.089 114 Q CA -0.034 55.820 55.803 0.086 0.000 0.824 114 Q CB 1.914 30.713 28.738 0.103 0.000 1.367 114 Q HN 0.699 nan 8.270 nan 0.000 0.443 115 S N -0.656 115.090 115.700 0.077 0.000 2.585 115 S HA 0.169 4.639 4.470 0.000 0.000 0.273 115 S C 1.262 175.918 174.600 0.094 0.000 1.339 115 S CA -0.644 57.599 58.200 0.072 0.000 1.028 115 S CB 0.722 63.950 63.200 0.047 0.000 0.906 115 S HN 0.401 nan 8.310 nan 0.000 0.528 116 V N 2.640 122.610 119.914 0.094 0.000 2.469 116 V HA -0.178 3.942 4.120 0.000 0.000 0.251 116 V C 2.660 178.773 176.094 0.032 0.000 1.064 116 V CA 2.421 64.786 62.300 0.108 0.000 1.066 116 V CB -1.595 30.264 31.823 0.061 0.000 0.667 116 V HN 1.057 nan 8.190 nan 0.000 0.461 117 T N -0.458 114.104 114.554 0.012 0.000 2.684 117 T HA -0.210 4.140 4.350 0.000 0.000 0.267 117 T C 1.644 176.355 174.700 0.019 0.000 1.036 117 T CA 1.741 63.836 62.100 -0.008 0.000 1.148 117 T CB -0.370 68.497 68.868 -0.003 0.000 0.863 117 T HN 0.441 nan 8.240 nan 0.000 0.436 118 D N 0.787 121.215 120.400 0.047 0.000 2.264 118 D HA 0.049 4.689 4.640 0.000 0.000 0.208 118 D C 1.789 178.147 176.300 0.096 0.000 0.966 118 D CA 0.483 54.520 54.000 0.061 0.000 0.864 118 D CB -0.142 40.695 40.800 0.063 0.000 0.933 118 D HN 0.348 nan 8.370 nan 0.000 0.499 119 L N -0.210 121.098 121.223 0.140 0.000 2.558 119 L HA 0.099 4.439 4.340 0.000 0.000 0.225 119 L C 1.543 178.548 176.870 0.225 0.000 1.128 119 L CA 0.216 55.199 54.840 0.237 0.000 0.868 119 L CB 0.206 42.503 42.059 0.397 0.000 1.006 119 L HN -0.046 nan 8.230 nan 0.000 0.454 120 L N -0.818 120.454 121.223 0.081 0.000 2.769 120 L HA 0.343 4.683 4.340 0.000 0.000 0.240 120 L C 1.198 178.077 176.870 0.016 0.000 1.163 120 L CA 0.409 55.250 54.840 0.001 0.000 0.962 120 L CB 0.332 42.304 42.059 -0.144 0.000 1.258 120 L HN 0.340 nan 8.230 nan 0.000 0.513 121 G N -0.807 108.018 108.800 0.041 0.000 2.205 121 G HA2 -0.009 3.951 3.960 0.000 0.000 0.180 121 G HA3 -0.009 3.951 3.960 0.000 0.000 0.180 121 G C 0.561 175.474 174.900 0.021 0.000 1.004 121 G CA -0.276 44.842 45.100 0.029 0.000 0.670 121 G HN 0.739 nan 8.290 nan 0.000 0.496 122 G N -0.580 108.231 108.800 0.019 0.000 2.733 122 G HA2 0.437 4.397 3.960 0.000 0.000 0.686 122 G HA3 0.437 4.397 3.960 0.000 0.000 0.686 122 G C 0.310 175.212 174.900 0.003 0.000 1.373 122 G CA 0.793 45.902 45.100 0.015 0.000 0.838 122 G HN 2.132 nan 8.290 nan 0.000 0.588 123 A N -0.240 122.582 122.820 0.002 0.000 2.440 123 A HA 0.696 5.016 4.320 0.000 0.000 0.251 123 A C 1.608 179.190 177.584 -0.003 0.000 1.089 123 A CA 0.792 52.827 52.037 -0.003 0.000 0.779 123 A CB 0.811 19.810 19.000 -0.003 0.000 1.022 123 A HN 2.327 nan 8.150 nan 0.000 0.492 124 V N -0.295 119.615 119.914 -0.005 0.000 3.604 124 V HA 0.385 4.505 4.120 0.000 0.000 0.277 124 V C 0.356 176.447 176.094 -0.004 0.000 1.399 124 V CA 0.518 62.816 62.300 -0.004 0.000 1.034 124 V CB -1.202 30.618 31.823 -0.005 0.000 0.824 124 V HN 1.021 nan 8.190 nan 0.000 0.439 125 R N 0.372 120.869 120.500 -0.005 0.000 2.629 125 R HA 0.488 4.828 4.340 0.000 0.000 0.266 125 R C -0.735 175.562 176.300 -0.006 0.000 1.051 125 R CA 0.067 56.164 56.100 -0.004 0.000 0.895 125 R CB 1.274 31.573 30.300 -0.001 0.000 1.246 125 R HN 0.108 nan 8.270 nan 0.000 0.459 126 D N 0.305 120.700 120.400 -0.007 0.000 2.417 126 D HA 0.082 4.722 4.640 0.000 0.000 0.207 126 D C -0.521 175.771 176.300 -0.012 0.000 1.075 126 D CA 0.204 54.196 54.000 -0.013 0.000 0.851 126 D CB 0.599 41.387 40.800 -0.020 0.000 0.976 126 D HN 0.433 nan 8.370 nan 0.000 0.505 127 E N 0.638 120.836 120.200 -0.003 0.000 2.199 127 E HA 0.430 4.780 4.350 0.000 0.000 0.269 127 E C -0.876 175.736 176.600 0.020 0.000 0.899 127 E CA -0.909 55.496 56.400 0.008 0.000 0.772 127 E CB 3.179 32.883 29.700 0.007 0.000 1.155 127 E HN -0.122 nan 8.360 nan 0.000 0.408 128 V N 4.812 124.747 119.914 0.034 0.000 2.304 128 V HA 0.266 4.386 4.120 0.000 0.000 0.278 128 V C -2.302 173.833 176.094 0.070 0.000 1.018 128 V CA -2.041 60.286 62.300 0.046 0.000 0.814 128 V CB 1.377 33.226 31.823 0.043 0.000 1.021 128 V HN 0.409 nan 8.190 nan 0.000 0.440 129 P HA 0.302 nan 4.420 nan 0.000 0.268 129 P C -0.310 177.073 177.300 0.138 0.000 1.205 129 P CA 0.146 63.301 63.100 0.090 0.000 0.771 129 P CB 0.635 32.379 31.700 0.074 0.000 0.858 130 I N -1.774 118.916 120.570 0.201 0.000 3.067 130 I HA 0.670 4.840 4.170 0.000 0.000 0.312 130 I C -0.673 175.673 176.117 0.381 0.000 1.073 130 I CA -0.827 60.647 61.300 0.289 0.000 1.016 130 I CB 2.324 40.548 38.000 0.373 0.000 1.227 130 I HN 0.056 nan 8.210 nan 0.000 0.456 131 T N 2.184 116.933 114.554 0.324 0.000 2.895 131 T HA 0.686 5.036 4.350 0.000 0.000 0.283 131 T C -0.183 174.509 174.700 -0.015 0.000 1.014 131 T CA -0.506 61.702 62.100 0.180 0.000 1.037 131 T CB 1.585 70.517 68.868 0.108 0.000 1.006 131 T HN 0.799 nan 8.240 nan 0.000 0.468 132 A N 2.563 125.078 122.820 -0.509 0.000 2.274 132 A HA 0.667 4.987 4.320 0.000 0.000 0.309 132 A C -0.489 176.889 177.584 -0.345 0.000 1.226 132 A CA -0.602 50.859 52.037 -0.960 0.000 0.853 132 A CB 0.136 18.080 19.000 -1.760 0.000 1.146 132 A HN 0.715 nan 8.150 nan 0.000 0.518 133 L N 4.732 125.902 121.223 -0.089 0.000 2.289 133 L HA 0.730 5.070 4.340 0.000 0.000 0.285 133 L C -0.333 176.535 176.870 -0.003 0.000 1.049 133 L CA -0.278 54.556 54.840 -0.010 0.000 0.804 133 L CB 0.845 42.941 42.059 0.062 0.000 1.195 133 L HN 0.619 nan 8.230 nan 0.000 0.428 134 I N 2.070 122.638 120.570 -0.004 0.000 2.465 134 I HA 0.783 4.953 4.170 0.000 0.000 0.291 134 I C -0.322 175.820 176.117 0.040 0.000 1.014 134 I CA -0.348 60.980 61.300 0.047 0.000 1.093 134 I CB 2.007 40.043 38.000 0.060 0.000 1.267 134 I HN 0.704 nan 8.210 nan 0.000 0.431 135 T N 1.408 115.984 114.554 0.037 0.000 2.916 135 T HA 0.491 4.841 4.350 0.000 0.000 0.292 135 T C 0.751 175.452 174.700 0.002 0.000 1.064 135 T CA -0.916 61.197 62.100 0.022 0.000 1.011 135 T CB 2.214 71.095 68.868 0.022 0.000 1.152 135 T HN 0.732 nan 8.240 nan 0.000 0.510 136 R N 0.427 120.932 120.500 0.008 0.000 2.193 136 R HA 0.023 4.363 4.340 0.000 0.000 0.229 136 R C 2.337 178.622 176.300 -0.024 0.000 1.110 136 R CA 1.054 57.152 56.100 -0.002 0.000 0.988 136 R CB -0.684 29.625 30.300 0.014 0.000 0.871 136 R HN 0.796 nan 8.270 nan 0.000 0.458 137 A N 1.133 123.940 122.820 -0.021 0.000 2.248 137 A HA -0.126 4.194 4.320 0.000 0.000 0.210 137 A C 1.003 178.546 177.584 -0.069 0.000 1.174 137 A CA 1.140 53.159 52.037 -0.030 0.000 0.750 137 A CB -0.076 18.917 19.000 -0.012 0.000 0.780 137 A HN 0.139 nan 8.150 nan 0.000 0.478 138 D N -0.509 119.817 120.400 -0.124 0.000 2.349 138 D HA 0.232 4.872 4.640 0.000 0.000 0.215 138 D C 0.693 176.839 176.300 -0.258 0.000 1.016 138 D CA 0.990 54.819 54.000 -0.285 0.000 0.870 138 D CB 0.328 40.785 40.800 -0.573 0.000 0.917 138 D HN 0.371 nan 8.370 nan 0.000 0.524 139 A N 1.140 123.881 122.820 -0.133 0.000 3.248 139 A HA 0.412 4.732 4.320 0.000 0.000 0.315 139 A C -1.687 175.870 177.584 -0.045 0.000 0.974 139 A CA -0.933 51.056 52.037 -0.080 0.000 0.939 139 A CB 0.706 19.676 19.000 -0.051 0.000 1.061 139 A HN -0.144 nan 8.150 nan 0.000 0.481 140 P HA -0.172 nan 4.420 nan 0.000 0.216 140 P C 1.808 179.099 177.300 -0.015 0.000 1.153 140 P CA 2.173 65.258 63.100 -0.024 0.000 0.858 140 P CB 0.296 31.982 31.700 -0.023 0.000 0.789 141 G N -0.573 108.219 108.800 -0.014 0.000 2.448 141 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 141 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 141 G C 0.624 175.521 174.900 -0.005 0.000 1.135 141 G CA 0.409 45.505 45.100 -0.007 0.000 0.784 141 G HN 0.495 nan 8.290 nan 0.000 0.543 142 A N 0.705 123.522 122.820 -0.006 0.000 2.561 142 A HA 0.459 4.779 4.320 0.000 0.000 0.234 142 A C 1.001 178.585 177.584 0.000 0.000 1.055 142 A CA 0.852 52.888 52.037 -0.002 0.000 0.756 142 A CB -0.142 18.857 19.000 -0.002 0.000 0.986 142 A HN 0.684 nan 8.150 nan 0.000 0.505 143 T N 0.124 114.679 114.554 0.002 0.000 2.944 143 T HA 0.568 4.918 4.350 0.000 0.000 0.284 143 T C -1.873 172.830 174.700 0.004 0.000 1.010 143 T CA -1.685 60.416 62.100 0.003 0.000 1.025 143 T CB 1.277 70.147 68.868 0.003 0.000 1.079 143 T HN 0.283 nan 8.240 nan 0.000 0.516 144 P HA -0.176 nan 4.420 nan 0.000 0.217 144 P C 1.568 178.871 177.300 0.005 0.000 1.158 144 P CA 2.074 65.178 63.100 0.006 0.000 0.887 144 P CB -0.275 31.428 31.700 0.005 0.000 0.792 145 A N -1.121 121.702 122.820 0.004 0.000 2.066 145 A HA -0.149 4.171 4.320 0.000 0.000 0.218 145 A C 1.750 179.337 177.584 0.005 0.000 1.157 145 A CA 1.709 53.748 52.037 0.003 0.000 0.670 145 A CB -0.842 18.159 19.000 0.002 0.000 0.804 145 A HN 0.121 nan 8.150 nan 0.000 0.453 146 D N -1.028 119.375 120.400 0.005 0.000 2.392 146 D HA 0.027 4.667 4.640 0.000 0.000 0.206 146 D C 1.679 177.983 176.300 0.008 0.000 1.046 146 D CA 0.092 54.096 54.000 0.006 0.000 0.865 146 D CB 0.026 40.829 40.800 0.005 0.000 0.969 146 D HN 0.313 nan 8.370 nan 0.000 0.509 147 L N 1.899 123.127 121.223 0.008 0.000 2.043 147 L HA -0.104 4.236 4.340 0.000 0.000 0.212 147 L C -0.908 175.971 176.870 0.014 0.000 1.075 147 L CA 2.214 57.060 54.840 0.010 0.000 0.752 147 L CB -1.394 40.672 42.059 0.011 0.000 0.891 147 L HN -0.069 nan 8.230 nan 0.000 0.432 148 P HA -0.215 nan 4.420 nan 0.000 0.214 148 P C 1.583 178.893 177.300 0.018 0.000 1.163 148 P CA 1.660 64.770 63.100 0.017 0.000 0.883 148 P CB -0.093 31.615 31.700 0.014 0.000 0.788 149 K N -0.378 120.031 120.400 0.015 0.000 2.097 149 K HA -0.049 4.271 4.320 0.000 0.000 0.206 149 K C 1.083 177.696 176.600 0.022 0.000 1.049 149 K CA 0.686 56.983 56.287 0.016 0.000 0.933 149 K CB -0.528 31.980 32.500 0.012 0.000 0.717 149 K HN 0.030 nan 8.250 nan 0.000 0.442 153 E N -0.322 119.899 120.200 0.035 0.000 2.051 153 E HA -0.224 4.126 4.350 0.000 0.000 0.192 153 E C 1.729 178.355 176.600 0.043 0.000 0.991 153 E CA 1.596 58.017 56.400 0.034 0.000 0.799 153 E CB -0.214 29.513 29.700 0.044 0.000 0.748 153 E HN 0.759 nan 8.360 nan 0.000 0.449 154 H N 0.300 119.357 119.070 -0.021 0.000 2.353 154 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 154 H C 1.797 177.082 175.328 -0.073 0.000 1.090 154 H CA 1.761 57.789 56.048 -0.033 0.000 1.327 154 H CB -0.157 29.589 29.762 -0.027 0.000 1.383 154 H HN 0.167 nan 8.280 nan 0.000 0.508 155 A N -0.056 122.703 122.820 -0.100 0.000 1.883 155 A HA -0.148 4.172 4.320 0.000 0.000 0.217 155 A C 2.711 180.182 177.584 -0.187 0.000 1.186 155 A CA 1.900 53.831 52.037 -0.176 0.000 0.624 155 A CB -1.057 17.896 19.000 -0.077 0.000 0.822 155 A HN 0.328 nan 8.150 nan 0.000 0.444 156 V N 0.330 120.179 119.914 -0.109 0.000 2.392 156 V HA -0.263 3.857 4.120 0.000 0.000 0.249 156 V C 2.761 178.792 176.094 -0.104 0.000 1.059 156 V CA 2.095 64.345 62.300 -0.083 0.000 1.051 156 V CB -0.863 30.935 31.823 -0.042 0.000 0.658 156 V HN 0.454 nan 8.190 nan 0.000 0.455 157 R N -0.102 120.317 120.500 -0.134 0.000 2.073 157 R HA -0.084 4.256 4.340 0.000 0.000 0.234 157 R C 2.287 178.476 176.300 -0.186 0.000 1.134 157 R CA 1.327 57.356 56.100 -0.119 0.000 0.952 157 R CB -1.102 29.141 30.300 -0.094 0.000 0.850 157 R HN 0.464 nan 8.270 nan 0.000 0.433 158 V N 0.914 120.576 119.914 -0.419 0.000 2.343 158 V HA -0.195 3.925 4.120 0.000 0.000 0.247 158 V C 2.604 178.531 176.094 -0.279 0.000 1.051 158 V CA 1.569 63.473 62.300 -0.661 0.000 1.036 158 V CB -0.515 30.734 31.823 -0.956 0.000 0.654 158 V HN 0.029 nan 8.190 nan 0.000 0.451 159 V N 1.144 120.963 119.914 -0.159 0.000 2.343 159 V HA -0.266 3.854 4.120 0.000 0.000 0.247 159 V C 2.549 178.645 176.094 0.003 0.000 1.051 159 V CA 2.339 64.639 62.300 0.001 0.000 1.036 159 V CB -0.776 31.028 31.823 -0.033 0.000 0.654 159 V HN 0.867 nan 8.190 nan 0.000 0.451 160 E N 0.339 120.524 120.200 -0.026 0.000 2.158 160 E HA -0.204 4.146 4.350 0.000 0.000 0.191 160 E C 1.842 178.448 176.600 0.011 0.000 0.982 160 E CA 1.307 57.701 56.400 -0.010 0.000 0.823 160 E CB -0.295 29.398 29.700 -0.011 0.000 0.766 160 E HN 0.701 nan 8.360 nan 0.000 0.468 161 E N 0.498 120.725 120.200 0.045 0.000 2.216 161 E HA -0.002 4.348 4.350 0.000 0.000 0.192 161 E C 1.906 178.604 176.600 0.163 0.000 0.988 161 E CA 0.800 57.279 56.400 0.132 0.000 0.834 161 E CB 0.205 30.064 29.700 0.266 0.000 0.772 161 E HN 0.473 nan 8.360 nan 0.000 0.479 162 G N -0.134 108.727 108.800 0.102 0.000 2.833 162 G HA2 0.188 4.148 3.960 0.000 0.000 0.210 162 G HA3 0.188 4.148 3.960 0.000 0.000 0.210 162 G C 1.091 175.700 174.900 -0.485 0.000 1.139 162 G CA 0.172 45.175 45.100 -0.162 0.000 0.771 162 G HN 0.336 nan 8.290 nan 0.000 0.535 163 G N -0.175 108.489 108.800 -0.228 0.000 2.176 163 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 163 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 163 G C 0.114 174.887 174.900 -0.210 0.000 1.024 163 G CA -0.126 44.863 45.100 -0.186 0.000 0.755 163 G HN 0.299 nan 8.290 nan 0.000 0.507 164 F N 0.657 120.565 119.950 -0.070 0.000 2.484 164 F HA 0.317 4.844 4.527 -0.000 0.000 0.360 164 F C 1.433 177.204 175.800 -0.048 0.000 1.101 164 F CA -0.076 57.886 58.000 -0.064 0.000 1.251 164 F CB 0.707 39.634 39.000 -0.122 0.000 1.132 164 F HN 0.008 nan 8.300 nan 0.000 0.570 165 D N 1.464 121.958 120.400 0.156 0.000 2.333 165 D HA 0.193 4.833 4.640 0.000 0.000 0.208 165 D C 0.427 176.764 176.300 0.063 0.000 0.984 165 D CA 0.516 54.564 54.000 0.080 0.000 0.873 165 D CB 0.333 41.168 40.800 0.058 0.000 0.935 165 D HN 0.418 nan 8.370 nan 0.000 0.521 166 A N 0.205 123.078 122.820 0.087 0.000 2.498 166 A HA 0.625 4.945 4.320 0.000 0.000 0.298 166 A C -1.005 176.557 177.584 -0.037 0.000 1.075 166 A CA -0.549 51.496 52.037 0.013 0.000 0.714 166 A CB 2.051 21.055 19.000 0.006 0.000 1.299 166 A HN -0.090 nan 8.150 nan 0.000 0.407 167 V N 1.282 121.146 119.914 -0.083 0.000 2.735 167 V HA 0.632 4.752 4.120 0.000 0.000 0.310 167 V C -0.284 175.750 176.094 -0.099 0.000 1.061 167 V CA -0.650 61.573 62.300 -0.127 0.000 0.913 167 V CB 2.001 33.750 31.823 -0.124 0.000 1.005 167 V HN 0.939 nan 8.190 nan 0.000 0.428 168 K N 3.666 124.014 120.400 -0.087 0.000 2.471 168 K HA 0.671 4.991 4.320 0.000 0.000 0.252 168 K C -1.731 174.856 176.600 -0.023 0.000 0.938 168 K CA -0.711 55.550 56.287 -0.044 0.000 0.796 168 K CB 1.988 34.485 32.500 -0.005 0.000 1.161 168 K HN 0.542 nan 8.250 nan 0.000 0.425 169 L N 3.859 125.078 121.223 -0.007 0.000 2.289 169 L HA 0.383 4.723 4.340 0.000 0.000 0.285 169 L C -0.525 176.355 176.870 0.016 0.000 1.049 169 L CA -0.005 54.842 54.840 0.011 0.000 0.804 169 L CB 1.101 43.176 42.059 0.027 0.000 1.195 169 L HN 0.625 nan 8.230 nan 0.000 0.428 170 K N 4.320 124.732 120.400 0.021 0.000 2.292 170 K HA 0.419 4.739 4.320 0.000 0.000 0.290 170 K C 0.210 176.823 176.600 0.020 0.000 1.083 170 K CA -0.154 56.142 56.287 0.015 0.000 0.918 170 K CB 0.162 32.675 32.500 0.023 0.000 1.089 170 K HN 0.917 nan 8.250 nan 0.000 0.473 171 G N 2.260 111.052 108.800 -0.013 0.000 2.634 171 G HA2 0.209 4.169 3.960 0.000 0.000 0.255 171 G HA3 0.209 4.169 3.960 0.000 0.000 0.255 171 G C -0.135 174.800 174.900 0.057 0.000 1.205 171 G CA -0.249 44.868 45.100 0.028 0.000 0.884 171 G HN 0.717 nan 8.290 nan 0.000 0.549 172 T N -4.156 110.512 114.554 0.190 0.000 2.742 172 T HA 0.478 4.828 4.350 0.000 0.000 0.282 172 T C 1.421 176.321 174.700 0.333 0.000 1.025 172 T CA 0.369 62.578 62.100 0.181 0.000 1.020 172 T CB 1.123 70.074 68.868 0.139 0.000 1.317 172 T HN 0.744 nan 8.240 nan 0.000 0.538 173 T N -2.121 112.573 114.554 0.234 0.000 3.113 173 T HA 0.047 4.397 4.350 0.000 0.000 0.263 173 T C 0.501 175.304 174.700 0.171 0.000 1.143 173 T CA 0.896 63.146 62.100 0.250 0.000 1.090 173 T CB -0.662 68.291 68.868 0.142 0.000 0.922 173 T HN 0.693 nan 8.240 nan 0.000 0.521 174 D N 0.422 120.916 120.400 0.156 0.000 2.563 174 D HA 0.262 4.902 4.640 0.000 0.000 0.222 174 D C 1.051 177.370 176.300 0.033 0.000 1.145 174 D CA -0.786 53.252 54.000 0.063 0.000 1.001 174 D CB -0.532 40.303 40.800 0.059 0.000 1.049 174 D HN 0.259 nan 8.370 nan 0.000 0.515 175 C N 2.383 121.584 119.300 -0.164 0.000 2.393 175 C HA -0.174 4.286 4.460 0.000 0.000 0.276 175 C C 2.818 177.658 174.990 -0.250 0.000 1.215 175 C CA 1.005 59.733 59.018 -0.485 0.000 1.743 175 C CB -1.262 25.961 27.740 -0.862 0.000 2.044 175 C HN 0.743 nan 8.230 nan 0.000 0.464 176 A N 0.964 123.676 122.820 -0.180 0.000 1.917 176 A HA -0.002 4.318 4.320 0.000 0.000 0.219 176 A C 2.411 179.969 177.584 -0.044 0.000 1.182 176 A CA 2.365 54.338 52.037 -0.106 0.000 0.633 176 A CB -1.312 17.639 19.000 -0.080 0.000 0.819 176 A HN 0.619 nan 8.150 nan 0.000 0.448 177 G N -0.483 108.309 108.800 -0.013 0.000 2.408 177 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 177 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 177 G C 1.130 176.061 174.900 0.052 0.000 1.150 177 G CA 1.128 46.240 45.100 0.021 0.000 0.776 177 G HN 0.470 nan 8.290 nan 0.000 0.542 178 D N 0.508 120.966 120.400 0.097 0.000 2.097 178 D HA -0.102 4.538 4.640 0.000 0.000 0.195 178 D C 2.805 179.178 176.300 0.121 0.000 0.989 178 D CA 0.884 54.982 54.000 0.163 0.000 0.827 178 D CB -0.581 40.437 40.800 0.363 0.000 0.966 178 D HN 0.193 nan 8.370 nan 0.000 0.456 179 V N 1.671 121.630 119.914 0.075 0.000 2.332 179 V HA -0.259 3.861 4.120 0.000 0.000 0.248 179 V C 2.585 178.698 176.094 0.032 0.000 1.055 179 V CA 1.849 64.176 62.300 0.045 0.000 1.038 179 V CB -0.911 30.902 31.823 -0.018 0.000 0.651 179 V HN 0.187 nan 8.190 nan 0.000 0.450 180 A N -0.070 122.761 122.820 0.020 0.000 1.908 180 A HA -0.189 4.131 4.320 0.000 0.000 0.218 180 A C 2.200 179.798 177.584 0.024 0.000 1.181 180 A CA 2.042 54.088 52.037 0.015 0.000 0.627 180 A CB -0.544 18.462 19.000 0.009 0.000 0.818 180 A HN 0.514 nan 8.150 nan 0.000 0.445 181 I N -0.406 120.185 120.570 0.036 0.000 2.179 181 I HA -0.266 3.904 4.170 0.000 0.000 0.242 181 I C 2.381 178.519 176.117 0.034 0.000 1.088 181 I CA 1.234 62.555 61.300 0.036 0.000 1.357 181 I CB -0.391 37.637 38.000 0.047 0.000 1.051 181 I HN 0.291 nan 8.210 nan 0.000 0.409 182 L N 0.148 121.398 121.223 0.045 0.000 2.079 182 L HA -0.222 4.118 4.340 0.000 0.000 0.210 182 L C 2.754 179.639 176.870 0.024 0.000 1.081 182 L CA 1.417 56.280 54.840 0.038 0.000 0.752 182 L CB -0.607 41.487 42.059 0.059 0.000 0.896 182 L HN 0.181 nan 8.230 nan 0.000 0.433 183 R N -0.181 120.333 120.500 0.023 0.000 2.081 183 R HA -0.141 4.199 4.340 0.000 0.000 0.235 183 R C 2.478 178.784 176.300 0.010 0.000 1.131 183 R CA 1.387 57.496 56.100 0.015 0.000 0.960 183 R CB -0.506 29.801 30.300 0.012 0.000 0.856 183 R HN 0.371 nan 8.270 nan 0.000 0.436 184 A N 0.560 123.387 122.820 0.012 0.000 1.877 184 A HA -0.115 4.205 4.320 0.000 0.000 0.216 184 A C 2.354 179.942 177.584 0.006 0.000 1.186 184 A CA 1.423 53.466 52.037 0.009 0.000 0.620 184 A CB -0.601 18.406 19.000 0.012 0.000 0.822 184 A HN 0.118 nan 8.150 nan 0.000 0.443 185 V N 0.303 120.221 119.914 0.007 0.000 2.295 185 V HA -0.262 3.858 4.120 0.000 0.000 0.246 185 V C 2.704 178.794 176.094 -0.007 0.000 1.049 185 V CA 2.444 64.743 62.300 -0.002 0.000 1.024 185 V CB -0.859 30.961 31.823 -0.004 0.000 0.648 185 V HN 0.673 nan 8.190 nan 0.000 0.447 186 R N 0.757 121.256 120.500 -0.003 0.000 2.081 186 R HA -0.184 4.156 4.340 0.000 0.000 0.235 186 R C 2.192 178.490 176.300 -0.004 0.000 1.131 186 R CA 2.110 58.208 56.100 -0.005 0.000 0.960 186 R CB -0.693 29.608 30.300 0.000 0.000 0.856 186 R HN 0.629 nan 8.270 nan 0.000 0.436 187 E N -0.873 119.327 120.200 -0.001 0.000 2.110 187 E HA -0.137 4.213 4.350 0.000 0.000 0.193 187 E C 1.460 178.058 176.600 -0.003 0.000 0.988 187 E CA 1.174 57.573 56.400 -0.001 0.000 0.804 187 E CB -0.103 29.598 29.700 0.001 0.000 0.745 187 E HN 0.492 nan 8.360 nan 0.000 0.458 188 A N 0.104 122.921 122.820 -0.004 0.000 2.072 188 A HA 0.106 4.426 4.320 0.000 0.000 0.216 188 A C 1.034 178.612 177.584 -0.012 0.000 1.156 188 A CA 0.336 52.369 52.037 -0.007 0.000 0.701 188 A CB 0.295 19.291 19.000 -0.007 0.000 0.816 188 A HN 0.185 nan 8.150 nan 0.000 0.458 189 L N -0.384 120.831 121.223 -0.014 0.000 2.488 189 L HA 0.263 4.603 4.340 0.000 0.000 0.250 189 L C -2.213 174.649 176.870 -0.013 0.000 1.280 189 L CA -1.397 53.434 54.840 -0.017 0.000 0.929 189 L CB 1.855 43.899 42.059 -0.026 0.000 1.200 189 L HN 0.032 nan 8.230 nan 0.000 0.495 190 P HA -0.128 nan 4.420 nan 0.000 0.218 190 P C 1.355 178.650 177.300 -0.008 0.000 1.148 190 P CA 1.011 64.107 63.100 -0.007 0.000 0.822 190 P CB 0.361 32.058 31.700 -0.005 0.000 0.784 191 G N -1.398 107.397 108.800 -0.008 0.000 3.393 191 G HA2 0.164 4.124 3.960 0.000 0.000 0.255 191 G HA3 0.164 4.124 3.960 0.000 0.000 0.255 191 G C -0.014 174.881 174.900 -0.009 0.000 1.097 191 G CA 0.039 45.134 45.100 -0.007 0.000 0.780 191 G HN 0.228 nan 8.290 nan 0.000 0.540 192 V N 0.993 120.898 119.914 -0.014 0.000 2.686 192 V HA 0.320 4.440 4.120 0.000 0.000 0.295 192 V C -0.498 175.579 176.094 -0.028 0.000 1.057 192 V CA -1.136 61.154 62.300 -0.017 0.000 1.012 192 V CB 1.339 33.149 31.823 -0.023 0.000 1.006 192 V HN 0.169 nan 8.190 nan 0.000 0.477 193 N N 4.615 123.295 118.700 -0.033 0.000 2.420 193 N HA 0.244 4.984 4.740 0.000 0.000 0.262 193 N C -0.733 174.725 175.510 -0.088 0.000 1.144 193 N CA -0.082 52.932 53.050 -0.060 0.000 0.952 193 N CB 1.121 39.571 38.487 -0.062 0.000 1.081 193 N HN 0.484 nan 8.380 nan 0.000 0.480 194 L N 3.531 124.696 121.223 -0.097 0.000 2.329 194 L HA 0.518 4.858 4.340 0.000 0.000 0.279 194 L C -0.279 176.503 176.870 -0.148 0.000 1.014 194 L CA -0.405 54.376 54.840 -0.099 0.000 0.814 194 L CB 1.058 43.084 42.059 -0.055 0.000 1.257 194 L HN 0.465 nan 8.230 nan 0.000 0.424 195 R N 2.802 123.215 120.500 -0.144 0.000 2.836 195 R HA 0.865 5.205 4.340 0.000 0.000 0.269 195 R C -1.777 174.499 176.300 -0.041 0.000 1.010 195 R CA -1.044 54.961 56.100 -0.158 0.000 0.930 195 R CB 2.375 32.499 30.300 -0.294 0.000 1.218 195 R HN 0.408 nan 8.270 nan 0.000 0.473 196 V N 0.817 120.735 119.914 0.008 0.000 2.733 196 V HA 0.407 4.527 4.120 0.000 0.000 0.306 196 V C -1.776 174.306 176.094 -0.021 0.000 1.084 196 V CA -0.473 61.832 62.300 0.009 0.000 0.905 196 V CB 2.066 33.913 31.823 0.041 0.000 1.010 196 V HN 0.780 nan 8.190 nan 0.000 0.424 197 D N 6.948 127.319 120.400 -0.048 0.000 2.420 197 D HA 0.540 5.180 4.640 0.000 0.000 0.255 197 D C -2.334 173.859 176.300 -0.180 0.000 1.185 197 D CA -1.875 52.078 54.000 -0.078 0.000 0.904 197 D CB 2.560 43.373 40.800 0.021 0.000 1.102 197 D HN 0.323 nan 8.370 nan 0.000 0.534 198 P HA 0.092 nan 4.420 nan 0.000 0.245 198 P C -0.445 176.682 177.300 -0.289 0.000 1.212 198 P CA 0.016 62.806 63.100 -0.515 0.000 0.774 198 P CB 0.132 31.031 31.700 -1.336 0.000 0.999 199 N N -0.401 118.185 118.700 -0.189 0.000 2.725 199 N HA -0.238 4.502 4.740 0.000 0.000 0.251 199 N C 0.259 175.710 175.510 -0.098 0.000 1.031 199 N CA 1.074 54.066 53.050 -0.097 0.000 0.720 199 N CB -1.594 36.870 38.487 -0.038 0.000 0.930 199 N HN 0.281 nan 8.380 nan 0.000 0.543 200 A N -2.257 120.478 122.820 -0.142 0.000 2.832 200 A HA -0.209 4.111 4.320 0.000 0.000 0.280 200 A C 1.555 179.111 177.584 -0.046 0.000 1.464 200 A CA 1.940 53.924 52.037 -0.089 0.000 0.804 200 A CB -1.758 17.213 19.000 -0.049 0.000 1.020 200 A HN 1.189 nan 8.150 nan 0.000 0.563 201 A N -1.548 121.220 122.820 -0.088 0.000 2.132 201 A HA 0.397 4.717 4.320 0.000 0.000 0.213 201 A C 0.592 178.307 177.584 0.219 0.000 1.154 201 A CA 0.578 52.638 52.037 0.038 0.000 0.753 201 A CB -0.081 18.942 19.000 0.039 0.000 0.826 201 A HN 0.917 nan 8.150 nan 0.000 0.469 202 W N 0.935 122.246 121.300 0.018 0.000 2.381 202 W HA 0.525 5.185 4.660 0.000 0.000 0.329 202 W C 0.762 177.287 176.519 0.011 0.000 1.157 202 W CA -1.194 56.160 57.345 0.015 0.000 1.240 202 W CB 0.379 29.849 29.460 0.016 0.000 1.199 202 W HN 0.245 nan 8.180 nan 0.000 0.579 203 S N 0.004 115.842 115.700 0.230 0.000 2.624 203 S HA 0.234 4.704 4.470 0.000 0.000 0.263 203 S C 0.760 175.437 174.600 0.129 0.000 1.287 203 S CA -0.652 57.625 58.200 0.128 0.000 0.990 203 S CB 1.048 64.291 63.200 0.071 0.000 0.950 203 S HN 0.250 nan 8.310 nan 0.000 0.561 204 V N 1.853 121.818 119.914 0.085 0.000 2.295 204 V HA -0.057 4.063 4.120 0.000 0.000 0.246 204 V C -0.702 175.427 176.094 0.059 0.000 1.049 204 V CA 1.712 64.058 62.300 0.076 0.000 1.024 204 V CB -2.017 29.834 31.823 0.048 0.000 0.648 204 V HN 0.716 nan 8.190 nan 0.000 0.447 205 P HA -0.111 nan 4.420 nan 0.000 0.216 205 P C 1.184 178.476 177.300 -0.013 0.000 1.150 205 P CA 1.418 64.523 63.100 0.009 0.000 0.837 205 P CB -0.038 31.663 31.700 0.001 0.000 0.786 206 D N -1.419 118.967 120.400 -0.023 0.000 2.224 206 D HA -0.038 4.602 4.640 0.000 0.000 0.205 206 D C 1.927 178.148 176.300 -0.133 0.000 0.965 206 D CA 0.977 54.908 54.000 -0.116 0.000 0.852 206 D CB -0.307 40.394 40.800 -0.166 0.000 0.947 206 D HN 0.094 nan 8.370 nan 0.000 0.494 207 S N -0.037 115.701 115.700 0.064 0.000 2.383 207 S HA -0.070 4.400 4.470 0.000 0.000 0.227 207 S C 2.300 176.970 174.600 0.117 0.000 1.026 207 S CA 0.335 58.675 58.200 0.233 0.000 0.981 207 S CB 0.085 63.475 63.200 0.317 0.000 0.818 207 S HN 0.083 nan 8.310 nan 0.000 0.472 208 V N 1.951 121.898 119.914 0.056 0.000 2.307 208 V HA -0.134 3.986 4.120 0.000 0.000 0.245 208 V C 2.440 178.534 176.094 -0.000 0.000 1.045 208 V CA 1.568 63.888 62.300 0.034 0.000 1.024 208 V CB -0.566 31.269 31.823 0.021 0.000 0.651 208 V HN 0.357 nan 8.190 nan 0.000 0.449 209 R N 0.221 120.698 120.500 -0.039 0.000 2.073 209 R HA -0.136 4.204 4.340 0.000 0.000 0.234 209 R C 2.453 178.700 176.300 -0.088 0.000 1.134 209 R CA 1.617 57.678 56.100 -0.065 0.000 0.952 209 R CB -0.655 29.590 30.300 -0.091 0.000 0.850 209 R HN 0.531 nan 8.270 nan 0.000 0.433 210 A N 0.667 123.390 122.820 -0.161 0.000 1.898 210 A HA -0.060 4.260 4.320 0.000 0.000 0.216 210 A C 2.406 179.974 177.584 -0.026 0.000 1.181 210 A CA 1.679 53.599 52.037 -0.195 0.000 0.620 210 A CB -1.159 17.504 19.000 -0.562 0.000 0.819 210 A HN 0.477 nan 8.150 nan 0.000 0.442 211 G N 0.193 109.025 108.800 0.053 0.000 2.446 211 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 211 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 211 G C 1.527 176.460 174.900 0.056 0.000 1.168 211 G CA 1.194 46.357 45.100 0.105 0.000 0.771 211 G HN 0.480 nan 8.290 nan 0.000 0.551 212 I N 1.372 121.958 120.570 0.028 0.000 2.208 212 I HA -0.207 3.963 4.170 0.000 0.000 0.245 212 I C 3.252 179.376 176.117 0.011 0.000 1.097 212 I CA 1.051 62.361 61.300 0.016 0.000 1.363 212 I CB -0.209 37.793 38.000 0.004 0.000 1.051 212 I HN 0.257 nan 8.210 nan 0.000 0.413 213 A N 0.491 123.311 122.820 -0.001 0.000 2.015 213 A HA -0.073 4.247 4.320 0.000 0.000 0.219 213 A C 2.192 179.784 177.584 0.014 0.000 1.163 213 A CA 1.173 53.207 52.037 -0.004 0.000 0.646 213 A CB -0.576 18.409 19.000 -0.025 0.000 0.806 213 A HN 0.432 nan 8.150 nan 0.000 0.448 214 L N -0.837 120.406 121.223 0.033 0.000 2.509 214 L HA -0.020 4.320 4.340 0.000 0.000 0.222 214 L C 2.074 178.969 176.870 0.043 0.000 1.123 214 L CA 0.347 55.217 54.840 0.050 0.000 0.856 214 L CB -0.376 41.737 42.059 0.090 0.000 0.985 214 L HN 0.432 nan 8.230 nan 0.000 0.456 215 E N 1.041 121.263 120.200 0.037 0.000 2.171 215 E HA -0.276 4.074 4.350 0.000 0.000 0.197 215 E C 1.668 178.282 176.600 0.023 0.000 0.997 215 E CA 1.610 58.029 56.400 0.032 0.000 0.810 215 E CB -0.090 29.626 29.700 0.027 0.000 0.738 215 E HN 0.654 nan 8.360 nan 0.000 0.467 216 E N 0.894 121.105 120.200 0.019 0.000 2.478 216 E HA -0.111 4.239 4.350 0.000 0.000 0.198 216 E C 1.616 178.224 176.600 0.013 0.000 1.046 216 E CA 0.455 56.863 56.400 0.013 0.000 0.870 216 E CB -0.105 29.601 29.700 0.010 0.000 0.818 216 E HN 0.305 nan 8.360 nan 0.000 0.527 217 L N 0.710 121.943 121.223 0.017 0.000 2.607 217 L HA 0.119 4.459 4.340 0.000 0.000 0.228 217 L C 0.177 177.053 176.870 0.009 0.000 1.123 217 L CA -0.104 54.744 54.840 0.013 0.000 0.890 217 L CB -0.323 41.747 42.059 0.018 0.000 1.103 217 L HN 0.073 nan 8.230 nan 0.000 0.468 218 D N 1.781 122.189 120.400 0.013 0.000 2.802 218 D HA -0.200 4.440 4.640 0.000 0.000 0.229 218 D C -0.126 176.175 176.300 0.002 0.000 1.203 218 D CA 0.468 54.474 54.000 0.011 0.000 0.712 218 D CB -0.780 40.024 40.800 0.007 0.000 0.973 218 D HN 0.169 nan 8.370 nan 0.000 0.407 219 L N 0.638 121.865 121.223 0.006 0.000 2.439 219 L HA 0.163 4.503 4.340 0.000 0.000 0.269 219 L C 2.092 178.943 176.870 -0.032 0.000 1.179 219 L CA -0.181 54.647 54.840 -0.019 0.000 0.828 219 L CB 0.579 42.637 42.059 -0.001 0.000 1.106 219 L HN 0.234 nan 8.230 nan 0.000 0.467 220 E N 1.934 122.067 120.200 -0.111 0.000 2.085 220 E HA -0.177 4.173 4.350 0.000 0.000 0.194 220 E C -0.779 175.813 176.600 -0.013 0.000 0.994 220 E CA 1.424 57.748 56.400 -0.126 0.000 0.801 220 E CB 0.270 29.791 29.700 -0.299 0.000 0.743 220 E HN 0.559 nan 8.360 nan 0.000 0.453 221 Y N -2.727 117.579 120.300 0.010 0.000 2.662 221 Y HA 0.413 4.963 4.550 0.000 0.000 0.334 221 Y C -1.660 174.248 175.900 0.012 0.000 1.185 221 Y CA -1.709 56.394 58.100 0.005 0.000 1.074 221 Y CB 0.428 38.879 38.460 -0.016 0.000 1.330 221 Y HN -0.133 nan 8.280 nan 0.000 0.458 222 L N 2.668 124.056 121.223 0.274 0.000 2.265 222 L HA 0.528 4.868 4.340 0.000 0.000 0.289 222 L C -0.309 176.655 176.870 0.156 0.000 1.033 222 L CA -0.413 54.528 54.840 0.169 0.000 0.814 222 L CB 1.010 43.142 42.059 0.122 0.000 1.203 222 L HN 0.824 nan 8.230 nan 0.000 0.423 223 E N 4.342 124.632 120.200 0.150 0.000 2.146 223 E HA 0.149 4.499 4.350 0.000 0.000 0.282 223 E C -0.682 175.897 176.600 -0.035 0.000 0.989 223 E CA -0.425 56.031 56.400 0.093 0.000 0.799 223 E CB 0.497 30.332 29.700 0.225 0.000 1.088 223 E HN 0.639 nan 8.360 nan 0.000 0.397 224 D N 5.131 125.500 120.400 -0.051 0.000 2.740 224 D HA -0.161 4.479 4.640 0.000 0.000 0.231 224 D C -1.717 174.484 176.300 -0.164 0.000 1.194 224 D CA 0.270 54.218 54.000 -0.088 0.000 0.673 224 D CB -0.315 40.438 40.800 -0.078 0.000 0.995 224 D HN 0.513 nan 8.370 nan 0.000 0.411 225 P HA -0.114 nan 4.420 nan 0.000 0.219 225 P C 0.980 178.222 177.300 -0.097 0.000 1.150 225 P CA 1.041 63.979 63.100 -0.271 0.000 0.814 225 P CB 0.144 31.833 31.700 -0.018 0.000 0.787 226 C N -1.936 117.356 119.300 -0.014 0.000 3.213 226 C HA 0.762 5.223 4.460 0.000 0.000 0.319 226 C C 0.252 175.239 174.990 -0.004 0.000 1.386 226 C CA -1.249 57.787 59.018 0.030 0.000 1.494 226 C CB 1.575 29.361 27.740 0.077 0.000 1.905 226 C HN 0.110 nan 8.230 nan 0.000 0.456 227 V N 0.481 120.399 119.914 0.006 0.000 2.686 227 V HA 0.862 4.982 4.120 0.000 0.000 0.295 227 V C 0.607 176.692 176.094 -0.016 0.000 1.057 227 V CA 0.907 63.201 62.300 -0.011 0.000 1.012 227 V CB 0.266 32.087 31.823 -0.004 0.000 1.006 227 V HN 2.898 nan 8.190 nan 0.000 0.477 228 G N 2.596 111.377 108.800 -0.031 0.000 2.757 228 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 228 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 228 G C 0.040 174.916 174.900 -0.040 0.000 1.452 228 G CA -0.029 45.050 45.100 -0.036 0.000 0.922 228 G HN 1.119 nan 8.290 nan 0.000 0.588 229 I N 0.372 120.912 120.570 -0.049 0.000 2.286 229 I HA -0.179 3.991 4.170 0.000 0.000 0.248 229 I C 2.642 178.733 176.117 -0.042 0.000 1.115 229 I CA 2.097 63.363 61.300 -0.056 0.000 1.392 229 I CB -0.190 37.771 38.000 -0.066 0.000 1.065 229 I HN 0.802 nan 8.210 nan 0.000 0.418 230 E N 1.565 121.746 120.200 -0.031 0.000 2.038 230 E HA -0.090 4.260 4.350 0.000 0.000 0.195 230 E C 1.424 178.016 176.600 -0.012 0.000 1.000 230 E CA 1.296 57.684 56.400 -0.020 0.000 0.803 230 E CB -0.708 28.984 29.700 -0.014 0.000 0.750 230 E HN 0.360 nan 8.360 nan 0.000 0.448 234 Q N 0.567 120.367 119.800 0.000 0.000 2.084 234 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 234 Q C 2.179 178.190 176.000 0.018 0.000 0.978 234 Q CA 1.973 57.781 55.803 0.009 0.000 0.844 234 Q CB -0.414 28.331 28.738 0.012 0.000 0.898 234 Q HN 0.537 nan 8.270 nan 0.000 0.426 235 V N 1.248 121.177 119.914 0.025 0.000 2.343 235 V HA -0.250 3.870 4.120 0.000 0.000 0.247 235 V C 2.435 178.548 176.094 0.032 0.000 1.051 235 V CA 1.970 64.295 62.300 0.041 0.000 1.036 235 V CB -0.521 31.337 31.823 0.059 0.000 0.654 235 V HN 0.323 nan 8.190 nan 0.000 0.451 236 K N 0.546 120.957 120.400 0.018 0.000 2.152 236 K HA -0.161 4.159 4.320 0.000 0.000 0.206 236 K C 2.074 178.681 176.600 0.012 0.000 1.048 236 K CA 1.520 57.814 56.287 0.011 0.000 0.933 236 K CB -0.356 32.141 32.500 -0.005 0.000 0.721 236 K HN 0.437 nan 8.250 nan 0.000 0.447 237 A N 0.646 123.472 122.820 0.009 0.000 2.015 237 A HA -0.100 4.220 4.320 0.000 0.000 0.219 237 A C 1.767 179.358 177.584 0.013 0.000 1.163 237 A CA 1.294 53.336 52.037 0.009 0.000 0.646 237 A CB -0.101 18.903 19.000 0.006 0.000 0.806 237 A HN 0.151 nan 8.150 nan 0.000 0.448 238 K N -1.102 119.309 120.400 0.018 0.000 2.329 238 K HA 0.234 4.554 4.320 0.000 0.000 0.198 238 K C -0.051 176.563 176.600 0.024 0.000 1.085 238 K CA 0.285 56.583 56.287 0.019 0.000 0.961 238 K CB 0.339 32.850 32.500 0.019 0.000 0.971 238 K HN 0.232 nan 8.250 nan 0.000 0.502 239 V N 3.547 123.480 119.914 0.032 0.000 2.432 239 V HA 0.208 4.328 4.120 0.000 0.000 0.275 239 V C 0.517 176.633 176.094 0.038 0.000 1.043 239 V CA -0.343 61.981 62.300 0.040 0.000 0.925 239 V CB 1.067 32.926 31.823 0.060 0.000 0.985 239 V HN 0.132 nan 8.190 nan 0.000 0.466 240 R N 5.640 126.161 120.500 0.035 0.000 4.496 240 R HA 0.499 4.839 4.340 0.000 0.000 0.211 240 R C -0.765 175.559 176.300 0.040 0.000 1.738 240 R CA 0.103 56.222 56.100 0.032 0.000 1.528 240 R CB -0.265 30.051 30.300 0.026 0.000 1.414 240 R HN 0.590 nan 8.270 nan 0.000 0.812 241 I N 0.456 121.055 120.570 0.049 0.000 2.656 241 I HA 0.314 4.484 4.170 0.000 0.000 0.292 241 I C -2.425 173.732 176.117 0.067 0.000 1.144 241 I CA -2.900 58.437 61.300 0.062 0.000 1.038 241 I CB 2.737 40.783 38.000 0.078 0.000 1.244 241 I HN -0.027 nan 8.210 nan 0.000 0.420 242 P HA 0.105 nan 4.420 nan 0.000 0.264 242 P C -0.938 176.412 177.300 0.082 0.000 1.193 242 P CA -0.154 62.993 63.100 0.077 0.000 0.763 242 P CB 0.476 32.242 31.700 0.110 0.000 0.810 243 L N 5.174 126.408 121.223 0.019 0.000 2.282 243 L HA 0.457 4.797 4.340 0.000 0.000 0.288 243 L C -0.500 176.306 176.870 -0.107 0.000 1.033 243 L CA -0.345 54.488 54.840 -0.011 0.000 0.807 243 L CB 0.858 42.909 42.059 -0.013 0.000 1.209 243 L HN 0.459 nan 8.230 nan 0.000 0.423 244 C N 3.268 122.473 119.300 -0.158 0.000 2.667 244 C HA 0.908 5.368 4.460 0.000 0.000 0.323 244 C C -0.075 174.814 174.990 -0.169 0.000 1.214 244 C CA -0.099 58.726 59.018 -0.323 0.000 1.721 244 C CB 1.708 28.958 27.740 -0.816 0.000 2.275 244 C HN 0.934 nan 8.230 nan 0.000 0.491 245 T N 2.567 117.033 114.554 -0.147 0.000 2.889 245 T HA 0.698 5.048 4.350 0.000 0.000 0.315 245 T C -1.284 173.417 174.700 0.002 0.000 1.291 245 T CA -0.419 61.646 62.100 -0.058 0.000 1.028 245 T CB 1.233 70.055 68.868 -0.077 0.000 1.235 245 T HN 1.077 nan 8.240 nan 0.000 0.491 249 V N 3.001 122.851 119.914 -0.106 0.000 2.443 249 V HA 0.522 4.642 4.120 0.000 0.000 0.272 249 V C 0.462 176.503 176.094 -0.089 0.000 1.002 249 V CA 0.498 62.753 62.300 -0.076 0.000 0.840 249 V CB 1.273 33.091 31.823 -0.008 0.000 1.042 249 V HN 0.709 nan 8.190 nan 0.000 0.446 250 V N 2.321 122.005 119.914 -0.383 0.000 3.253 250 V HA 0.588 4.708 4.120 0.000 0.000 0.320 250 V C 0.198 175.257 176.094 -1.724 0.000 1.442 250 V CA -0.063 61.748 62.300 -0.815 0.000 1.097 250 V CB -0.076 31.349 31.823 -0.663 0.000 1.008 250 V HN 0.841 nan 8.190 nan 0.000 0.463 251 R N -2.574 117.041 120.500 -1.476 0.000 2.664 251 R HA 0.462 4.802 4.340 0.000 0.000 0.266 251 R C -0.535 175.411 176.300 -0.591 0.000 1.046 251 R CA -0.746 54.555 56.100 -1.333 0.000 0.885 251 R CB 0.273 30.185 30.300 -0.646 0.000 1.254 251 R HN -0.116 nan 8.270 nan 0.000 0.465 252 F N 1.218 121.110 119.950 -0.098 0.000 2.192 252 F HA -0.123 4.404 4.527 0.000 0.000 0.301 252 F C 1.738 177.595 175.800 0.094 0.000 1.079 252 F CA 1.761 59.826 58.000 0.108 0.000 1.303 252 F CB -0.163 38.871 39.000 0.058 0.000 1.024 252 F HN 0.704 nan 8.300 nan 0.000 0.494 253 E N -0.150 120.154 120.200 0.173 0.000 2.333 253 E HA -0.173 4.177 4.350 0.000 0.000 0.198 253 E C 1.480 178.129 176.600 0.080 0.000 1.007 253 E CA 1.237 57.710 56.400 0.121 0.000 0.845 253 E CB -0.282 29.463 29.700 0.076 0.000 0.766 253 E HN 0.342 nan 8.360 nan 0.000 0.507 254 D N -0.996 119.428 120.400 0.041 0.000 2.305 254 D HA -0.028 4.612 4.640 0.000 0.000 0.206 254 D C 1.281 177.605 176.300 0.040 0.000 0.974 254 D CA 0.141 54.141 54.000 0.001 0.000 0.871 254 D CB -0.108 40.646 40.800 -0.077 0.000 0.947 254 D HN 0.118 nan 8.370 nan 0.000 0.516 255 F N 2.341 122.292 119.950 0.001 0.000 2.026 255 F HA -0.210 4.317 4.527 0.000 0.000 0.296 255 F C 2.335 178.094 175.800 -0.068 0.000 1.133 255 F CA 1.791 59.787 58.000 -0.006 0.000 1.188 255 F CB -0.287 38.778 39.000 0.107 0.000 0.968 255 F HN -0.045 nan 8.300 nan 0.000 0.476 256 A N 0.290 123.222 122.820 0.187 0.000 1.873 256 A HA -0.187 4.133 4.320 0.000 0.000 0.218 256 A C -0.048 177.492 177.584 -0.074 0.000 1.193 256 A CA 2.244 54.312 52.037 0.052 0.000 0.629 256 A CB -2.236 16.840 19.000 0.126 0.000 0.826 256 A HN 0.369 nan 8.150 nan 0.000 0.447 257 P HA -0.013 nan 4.420 nan 0.000 0.215 257 P C 1.002 178.227 177.300 -0.126 0.000 1.153 257 P CA 1.487 64.549 63.100 -0.064 0.000 0.853 257 P CB -0.204 31.473 31.700 -0.038 0.000 0.788 261 L N 1.886 123.067 121.223 -0.069 0.000 2.607 261 L HA 0.227 4.567 4.340 0.000 0.000 0.228 261 L C -0.309 176.527 176.870 -0.057 0.000 1.123 261 L CA 0.025 54.833 54.840 -0.054 0.000 0.890 261 L CB -0.018 42.008 42.059 -0.055 0.000 1.103 261 L HN 0.194 nan 8.230 nan 0.000 0.468 262 N N 0.761 119.416 118.700 -0.074 0.000 2.705 262 N HA -0.231 4.509 4.740 0.000 0.000 0.255 262 N C 0.974 176.443 175.510 -0.069 0.000 1.008 262 N CA 0.800 53.811 53.050 -0.065 0.000 0.742 262 N CB -0.558 37.911 38.487 -0.030 0.000 0.906 262 N HN 0.468 nan 8.380 nan 0.000 0.541 263 A N -0.866 121.894 122.820 -0.099 0.000 2.021 263 A HA 0.236 4.556 4.320 0.000 0.000 0.216 263 A C 1.078 178.609 177.584 -0.089 0.000 1.163 263 A CA 1.485 53.469 52.037 -0.088 0.000 0.676 263 A CB 0.514 19.454 19.000 -0.100 0.000 0.818 263 A HN 0.561 nan 8.150 nan 0.000 0.453 264 V N -4.947 114.899 119.914 -0.114 0.000 3.114 264 V HA 0.578 4.699 4.120 0.000 0.000 0.308 264 V C -0.752 175.284 176.094 -0.095 0.000 1.168 264 V CA -0.608 61.627 62.300 -0.108 0.000 1.015 264 V CB 1.864 33.605 31.823 -0.135 0.000 1.050 264 V HN 0.105 nan 8.190 nan 0.000 0.433 265 D N 0.573 120.923 120.400 -0.085 0.000 2.454 265 D HA 0.285 4.925 4.640 0.000 0.000 0.219 265 D C 0.046 176.296 176.300 -0.084 0.000 1.081 265 D CA 0.849 54.813 54.000 -0.059 0.000 0.867 265 D CB 1.907 42.689 40.800 -0.029 0.000 1.054 265 D HN 0.425 nan 8.370 nan 0.000 0.500 266 V N 1.921 121.742 119.914 -0.156 0.000 2.686 266 V HA 0.406 4.526 4.120 0.000 0.000 0.306 266 V C -0.482 175.445 176.094 -0.277 0.000 1.065 266 V CA -0.734 61.425 62.300 -0.235 0.000 0.894 266 V CB 2.936 34.523 31.823 -0.393 0.000 1.004 266 V HN -0.088 nan 8.190 nan 0.000 0.424 267 I N 3.325 123.756 120.570 -0.231 0.000 2.530 267 I HA 0.480 4.650 4.170 0.000 0.000 0.297 267 I C -0.579 175.396 176.117 -0.236 0.000 1.011 267 I CA -0.779 60.408 61.300 -0.187 0.000 1.107 267 I CB 1.864 39.815 38.000 -0.082 0.000 1.285 267 I HN 0.559 nan 8.210 nan 0.000 0.436 268 H N 3.924 122.914 119.070 -0.133 0.000 2.604 268 H HA 0.336 4.892 4.556 0.000 0.000 0.306 268 H C 0.214 175.460 175.328 -0.137 0.000 1.075 268 H CA -0.161 55.828 56.048 -0.099 0.000 1.357 268 H CB 1.592 31.341 29.762 -0.023 0.000 1.426 268 H HN 0.801 nan 8.280 nan 0.000 0.470 269 G N 1.502 110.255 108.800 -0.078 0.000 2.547 269 G HA2 0.311 4.271 3.960 0.000 0.000 0.291 269 G HA3 0.311 4.271 3.960 0.000 0.000 0.291 269 G C -0.735 174.104 174.900 -0.101 0.000 1.211 269 G CA -0.213 44.697 45.100 -0.316 0.000 0.950 269 G HN 0.639 nan 8.290 nan 0.000 0.504 270 D N -0.590 119.760 120.400 -0.083 0.000 2.087 270 D HA -0.039 4.601 4.640 0.000 0.000 0.161 270 D C 0.895 177.326 176.300 0.218 0.000 1.196 270 D CA -0.600 53.513 54.000 0.188 0.000 0.916 270 D CB 0.917 41.943 40.800 0.376 0.000 2.216 270 D HN 0.103 nan 8.370 nan 0.000 0.512 271 V N 3.467 123.475 119.914 0.157 0.000 2.324 271 V HA -0.286 3.834 4.120 0.000 0.000 0.250 271 V C 1.709 177.643 176.094 -0.267 0.000 1.060 271 V CA 1.806 63.999 62.300 -0.178 0.000 1.042 271 V CB -0.717 30.801 31.823 -0.508 0.000 0.650 271 V HN 0.613 nan 8.190 nan 0.000 0.450 272 Y N -0.013 120.463 120.300 0.293 0.000 2.509 272 Y HA -0.045 4.505 4.550 0.000 0.000 0.293 272 Y C 2.355 178.467 175.900 0.354 0.000 1.133 272 Y CA 1.229 59.493 58.100 0.273 0.000 1.283 272 Y CB -0.355 38.230 38.460 0.207 0.000 1.001 272 Y HN 0.212 nan 8.280 nan 0.000 0.555 273 K N -1.158 119.469 120.400 0.380 0.000 2.242 273 K HA -0.059 4.261 4.320 0.000 0.000 0.200 273 K C 0.745 177.198 176.600 -0.245 0.000 1.050 273 K CA 0.704 57.074 56.287 0.137 0.000 0.981 273 K CB -0.132 32.372 32.500 0.007 0.000 0.795 273 K HN 0.253 nan 8.250 nan 0.000 0.477 274 W N 0.217 121.383 121.300 -0.223 0.000 3.290 274 W HA 0.302 4.962 4.660 0.000 0.000 0.287 274 W C 1.002 177.463 176.519 -0.096 0.000 1.288 274 W CA 0.568 57.703 57.345 -0.351 0.000 1.725 274 W CB 0.666 29.949 29.460 -0.295 0.000 1.103 274 W HN 0.400 nan 8.180 nan 0.000 0.670 275 G N -0.017 108.945 108.800 0.270 0.000 2.176 275 G HA2 0.056 4.016 3.960 0.000 0.000 0.253 275 G HA3 0.056 4.016 3.960 0.000 0.000 0.253 275 G C 0.459 175.586 174.900 0.379 0.000 0.979 275 G CA -0.061 45.286 45.100 0.412 0.000 0.641 275 G HN 0.831 nan 8.290 nan 0.000 0.530 276 G N -1.787 107.156 108.800 0.239 0.000 2.313 276 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 276 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 276 G C 0.528 175.486 174.900 0.097 0.000 1.356 276 G CA -0.111 45.131 45.100 0.236 0.000 0.833 276 G HN 0.517 nan 8.290 nan 0.000 0.552 277 I N 0.785 121.399 120.570 0.074 0.000 2.233 277 I HA -0.051 4.119 4.170 0.000 0.000 0.243 277 I C 3.104 179.181 176.117 -0.066 0.000 1.093 277 I CA 1.683 62.894 61.300 -0.150 0.000 1.380 277 I CB -0.279 37.334 38.000 -0.644 0.000 1.067 277 I HN 0.621 nan 8.210 nan 0.000 0.413 278 A N 0.894 123.798 122.820 0.141 0.000 1.902 278 A HA -0.176 4.144 4.320 0.000 0.000 0.217 278 A C 2.530 180.163 177.584 0.081 0.000 1.181 278 A CA 1.863 53.994 52.037 0.158 0.000 0.623 278 A CB -0.794 18.375 19.000 0.282 0.000 0.818 278 A HN 0.433 nan 8.150 nan 0.000 0.443 279 A N -1.050 121.827 122.820 0.094 0.000 1.933 279 A HA -0.088 4.232 4.320 0.000 0.000 0.218 279 A C 2.279 179.919 177.584 0.093 0.000 1.175 279 A CA 2.286 54.438 52.037 0.191 0.000 0.628 279 A CB -1.138 18.035 19.000 0.288 0.000 0.814 279 A HN 0.438 nan 8.150 nan 0.000 0.444 280 T N -0.123 114.403 114.554 -0.047 0.000 2.857 280 T HA -0.064 4.286 4.350 0.000 0.000 0.266 280 T C 1.917 176.518 174.700 -0.164 0.000 1.048 280 T CA 1.291 63.266 62.100 -0.208 0.000 1.139 280 T CB -0.090 68.663 68.868 -0.192 0.000 0.874 280 T HN 0.341 nan 8.240 nan 0.000 0.455 281 K N 1.584 121.929 120.400 -0.091 0.000 2.097 281 K HA 0.138 4.458 4.320 0.000 0.000 0.205 281 K C 2.585 179.172 176.600 -0.022 0.000 1.050 281 K CA 1.110 57.358 56.287 -0.065 0.000 0.938 281 K CB -0.656 31.817 32.500 -0.045 0.000 0.718 281 K HN 0.354 nan 8.250 nan 0.000 0.442 282 A N 1.606 124.437 122.820 0.018 0.000 1.877 282 A HA -0.159 4.161 4.320 0.000 0.000 0.216 282 A C 2.189 179.837 177.584 0.107 0.000 1.186 282 A CA 1.249 53.329 52.037 0.071 0.000 0.620 282 A CB -0.610 18.406 19.000 0.026 0.000 0.822 282 A HN 0.216 nan 8.150 nan 0.000 0.443 283 L N -0.101 121.107 121.223 -0.025 0.000 2.079 283 L HA -0.105 4.235 4.340 0.000 0.000 0.210 283 L C 2.630 179.412 176.870 -0.147 0.000 1.081 283 L CA 2.151 56.818 54.840 -0.288 0.000 0.752 283 L CB -0.920 40.665 42.059 -0.790 0.000 0.896 283 L HN 0.366 nan 8.230 nan 0.000 0.433 284 A N -0.585 122.166 122.820 -0.114 0.000 1.902 284 A HA -0.107 4.213 4.320 0.000 0.000 0.217 284 A C 2.471 180.061 177.584 0.012 0.000 1.181 284 A CA 1.863 53.862 52.037 -0.064 0.000 0.623 284 A CB -1.126 17.831 19.000 -0.071 0.000 0.818 284 A HN 0.571 nan 8.150 nan 0.000 0.443 285 A N -0.768 122.080 122.820 0.045 0.000 1.877 285 A HA -0.171 4.150 4.320 0.000 0.000 0.216 285 A C 1.965 179.603 177.584 0.090 0.000 1.186 285 A CA 2.007 54.078 52.037 0.056 0.000 0.620 285 A CB -0.951 18.081 19.000 0.053 0.000 0.822 285 A HN 0.628 nan 8.150 nan 0.000 0.443 286 H N -0.875 118.169 119.070 -0.043 0.000 2.352 286 H HA -0.155 4.401 4.556 0.000 0.000 0.299 286 H C 2.251 177.709 175.328 0.217 0.000 1.097 286 H CA 1.725 57.753 56.048 -0.033 0.000 1.311 286 H CB -0.702 28.743 29.762 -0.528 0.000 1.377 286 H HN 0.529 nan 8.280 nan 0.000 0.504 287 C N 0.485 119.942 119.300 0.263 0.000 2.429 287 C HA -0.106 4.354 4.460 0.000 0.000 0.277 287 C C 2.514 177.620 174.990 0.192 0.000 1.262 287 C CA 0.918 60.088 59.018 0.253 0.000 1.733 287 C CB -0.514 27.288 27.740 0.103 0.000 2.010 287 C HN 0.651 nan 8.230 nan 0.000 0.483 288 E N 0.220 120.487 120.200 0.112 0.000 2.106 288 E HA -0.162 4.189 4.350 0.000 0.000 0.192 288 E C 2.103 178.729 176.600 0.044 0.000 0.984 288 E CA 1.606 58.042 56.400 0.060 0.000 0.806 288 E CB -0.351 29.362 29.700 0.022 0.000 0.750 288 E HN 0.601 nan 8.360 nan 0.000 0.458 289 T N 0.553 115.134 114.554 0.044 0.000 2.788 289 T HA -0.116 4.234 4.350 0.000 0.000 0.268 289 T C 1.045 175.625 174.700 -0.199 0.000 1.044 289 T CA 1.023 63.066 62.100 -0.095 0.000 1.139 289 T CB -0.169 68.615 68.868 -0.140 0.000 0.867 289 T HN 0.081 nan 8.240 nan 0.000 0.454 290 F N 0.630 120.642 119.950 0.103 0.000 2.639 290 F HA 0.404 4.931 4.527 0.000 0.000 0.300 290 F C 1.600 177.435 175.800 0.059 0.000 1.109 290 F CA -0.526 57.536 58.000 0.103 0.000 1.335 290 F CB -0.108 39.004 39.000 0.187 0.000 1.014 290 F HN 0.214 nan 8.300 nan 0.000 0.537 291 G N 1.777 110.662 108.800 0.143 0.000 2.323 291 G HA2 -0.296 3.664 3.960 0.000 0.000 0.292 291 G HA3 -0.296 3.664 3.960 0.000 0.000 0.292 291 G C -0.149 174.808 174.900 0.096 0.000 1.040 291 G CA -0.025 45.129 45.100 0.089 0.000 0.942 291 G HN 0.334 nan 8.290 nan 0.000 0.506 292 L N -0.272 121.022 121.223 0.118 0.000 2.331 292 L HA 0.745 5.085 4.340 0.000 0.000 0.275 292 L C 1.317 178.204 176.870 0.028 0.000 1.022 292 L CA -0.642 54.239 54.840 0.069 0.000 0.812 292 L CB 1.576 43.690 42.059 0.092 0.000 1.257 292 L HN 0.246 nan 8.230 nan 0.000 0.435 296 L N 1.413 122.741 121.223 0.175 0.000 2.334 296 L HA 0.421 4.761 4.340 0.000 0.000 0.276 296 L C 0.020 176.993 176.870 0.171 0.000 1.014 296 L CA -0.855 54.043 54.840 0.096 0.000 0.815 296 L CB 1.602 43.546 42.059 -0.192 0.000 1.268 296 L HN 0.582 nan 8.230 nan 0.000 0.428 297 H N 2.033 121.073 119.070 -0.050 0.000 2.472 297 H HA 0.312 4.868 4.556 0.000 0.000 0.335 297 H C -1.104 174.236 175.328 0.019 0.000 1.136 297 H CA -0.239 55.669 56.048 -0.234 0.000 1.264 297 H CB 2.097 31.695 29.762 -0.273 0.000 1.486 297 H HN 0.526 nan 8.280 nan 0.000 0.517 298 S N 2.159 117.483 115.700 -0.626 0.000 2.449 298 S HA 0.425 4.895 4.470 0.000 0.000 0.310 298 S C 0.421 174.787 174.600 -0.391 0.000 1.096 298 S CA -0.221 57.809 58.200 -0.283 0.000 1.095 298 S CB 0.718 63.849 63.200 -0.114 0.000 1.007 298 S HN 0.841 nan 8.310 nan 0.000 0.474 299 G N 1.753 110.540 108.800 -0.022 0.000 4.098 299 G HA2 0.486 4.446 3.960 0.000 0.000 0.300 299 G HA3 0.486 4.446 3.960 0.000 0.000 0.300 299 G C 0.882 175.817 174.900 0.058 0.000 1.187 299 G CA -0.096 45.060 45.100 0.093 0.000 0.964 299 G HN 1.686 nan 8.290 nan 0.000 0.559 300 G N 0.071 108.875 108.800 0.006 0.000 2.132 300 G HA2 -0.224 3.736 3.960 0.000 0.000 0.228 300 G HA3 -0.224 3.736 3.960 0.000 0.000 0.228 300 G C 0.065 174.954 174.900 -0.019 0.000 1.000 300 G CA -0.190 44.908 45.100 -0.004 0.000 0.693 300 G HN 0.503 nan 8.290 nan 0.000 0.515 301 E N -0.099 120.087 120.200 -0.024 0.000 2.442 301 E HA 0.498 4.848 4.350 0.000 0.000 0.262 301 E C 1.387 177.997 176.600 0.016 0.000 1.004 301 E CA 0.308 56.662 56.400 -0.077 0.000 0.928 301 E CB 0.674 30.329 29.700 -0.074 0.000 0.937 301 E HN 0.506 nan 8.360 nan 0.000 0.446 302 L N 0.832 122.046 121.223 -0.015 0.000 2.902 302 L HA 0.401 4.741 4.340 0.000 0.000 0.229 302 L C 1.994 178.894 176.870 0.049 0.000 1.324 302 L CA -0.270 54.615 54.840 0.074 0.000 1.230 302 L CB -0.205 41.851 42.059 -0.006 0.000 2.134 302 L HN 0.724 nan 8.230 nan 0.000 0.567 303 G N -0.115 108.715 108.800 0.051 0.000 2.491 303 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 303 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 303 G C 1.377 176.213 174.900 -0.107 0.000 1.180 303 G CA 0.984 46.046 45.100 -0.063 0.000 0.774 303 G HN 0.443 nan 8.290 nan 0.000 0.562 304 I N 1.382 121.912 120.570 -0.066 0.000 2.142 304 I HA -0.178 3.992 4.170 0.000 0.000 0.240 304 I C 3.346 179.452 176.117 -0.017 0.000 1.078 304 I CA 1.079 62.364 61.300 -0.025 0.000 1.343 304 I CB -0.374 37.640 38.000 0.023 0.000 1.046 304 I HN 0.257 nan 8.210 nan 0.000 0.405 305 A N 0.456 123.234 122.820 -0.069 0.000 1.883 305 A HA -0.218 4.102 4.320 0.000 0.000 0.217 305 A C 2.390 179.932 177.584 -0.070 0.000 1.186 305 A CA 2.569 54.544 52.037 -0.102 0.000 0.624 305 A CB -1.201 17.536 19.000 -0.439 0.000 0.822 305 A HN 0.400 nan 8.150 nan 0.000 0.444 306 T N 0.302 114.793 114.554 -0.106 0.000 2.759 306 T HA -0.036 4.314 4.350 0.000 0.000 0.269 306 T C 2.171 176.825 174.700 -0.076 0.000 1.042 306 T CA 1.528 63.566 62.100 -0.103 0.000 1.140 306 T CB -0.442 68.222 68.868 -0.341 0.000 0.864 306 T HN 0.615 nan 8.240 nan 0.000 0.455 307 A N 1.451 124.213 122.820 -0.097 0.000 1.902 307 A HA 0.113 4.433 4.320 0.000 0.000 0.217 307 A C 2.653 180.237 177.584 -0.000 0.000 1.181 307 A CA 1.873 53.877 52.037 -0.056 0.000 0.623 307 A CB -1.104 17.869 19.000 -0.044 0.000 0.818 307 A HN 0.514 nan 8.150 nan 0.000 0.443 308 A N -1.214 121.621 122.820 0.024 0.000 1.902 308 A HA -0.184 4.136 4.320 0.000 0.000 0.217 308 A C 2.072 179.697 177.584 0.068 0.000 1.181 308 A CA 1.845 53.898 52.037 0.027 0.000 0.623 308 A CB -0.874 18.160 19.000 0.056 0.000 0.818 308 A HN 0.597 nan 8.150 nan 0.000 0.443 309 H N -0.092 118.992 119.070 0.024 0.000 2.387 309 H HA -0.010 4.546 4.556 0.000 0.000 0.299 309 H C 1.996 177.306 175.328 -0.030 0.000 1.090 309 H CA 1.457 57.504 56.048 -0.001 0.000 1.332 309 H CB -0.442 29.354 29.762 0.056 0.000 1.386 309 H HN 0.423 nan 8.280 nan 0.000 0.516 310 L N -0.354 120.927 121.223 0.097 0.000 2.083 310 L HA -0.144 4.196 4.340 0.000 0.000 0.209 310 L C 2.709 179.579 176.870 0.000 0.000 1.083 310 L CA 0.977 55.833 54.840 0.027 0.000 0.752 310 L CB -0.485 41.572 42.059 -0.005 0.000 0.899 310 L HN 0.230 nan 8.230 nan 0.000 0.433 311 A N -0.389 122.425 122.820 -0.011 0.000 1.930 311 A HA -0.116 4.204 4.320 0.000 0.000 0.217 311 A C 2.329 179.872 177.584 -0.068 0.000 1.175 311 A CA 1.545 53.557 52.037 -0.042 0.000 0.627 311 A CB -0.663 18.299 19.000 -0.064 0.000 0.815 311 A HN 0.183 nan 8.150 nan 0.000 0.443 312 V N -0.415 119.457 119.914 -0.070 0.000 2.270 312 V HA -0.216 3.904 4.120 0.000 0.000 0.245 312 V C 2.578 178.629 176.094 -0.073 0.000 1.043 312 V CA 1.957 64.199 62.300 -0.096 0.000 1.014 312 V CB -0.846 30.920 31.823 -0.095 0.000 0.645 312 V HN 0.358 nan 8.190 nan 0.000 0.447 313 V N -0.213 119.670 119.914 -0.052 0.000 2.287 313 V HA -0.286 3.834 4.120 0.000 0.000 0.248 313 V C 2.701 178.777 176.094 -0.030 0.000 1.053 313 V CA 2.435 64.710 62.300 -0.041 0.000 1.027 313 V CB -0.821 30.989 31.823 -0.022 0.000 0.646 313 V HN 0.621 nan 8.190 nan 0.000 0.447 314 S N 0.652 116.337 115.700 -0.024 0.000 2.383 314 S HA -0.190 4.280 4.470 0.000 0.000 0.229 314 S C 1.956 176.543 174.600 -0.022 0.000 1.030 314 S CA 2.082 60.271 58.200 -0.019 0.000 1.002 314 S CB -0.316 62.874 63.200 -0.017 0.000 0.829 314 S HN 0.820 nan 8.310 nan 0.000 0.467 315 S N -0.647 115.033 115.700 -0.034 0.000 2.556 315 S HA 0.244 4.714 4.470 0.000 0.000 0.216 315 S C 0.200 174.781 174.600 -0.033 0.000 0.970 315 S CA -0.370 57.811 58.200 -0.031 0.000 0.912 315 S CB 0.271 63.446 63.200 -0.041 0.000 0.790 315 S HN 0.318 nan 8.310 nan 0.000 0.504 316 T N 3.919 118.450 114.554 -0.037 0.000 2.842 316 T HA 0.398 4.748 4.350 0.000 0.000 0.308 316 T C -2.206 172.477 174.700 -0.027 0.000 1.041 316 T CA -1.327 60.750 62.100 -0.038 0.000 0.964 316 T CB 1.656 70.489 68.868 -0.058 0.000 0.972 316 T HN -0.086 nan 8.240 nan 0.000 0.460 317 P HA -0.157 nan 4.420 nan 0.000 0.215 317 P C 1.735 179.028 177.300 -0.012 0.000 1.163 317 P CA 0.571 63.663 63.100 -0.012 0.000 0.894 317 P CB 0.155 31.849 31.700 -0.009 0.000 0.791 318 V N -0.868 119.037 119.914 -0.016 0.000 2.720 318 V HA -0.131 3.989 4.120 0.000 0.000 0.256 318 V C 1.227 177.310 176.094 -0.019 0.000 1.082 318 V CA 1.186 63.477 62.300 -0.015 0.000 1.101 318 V CB -0.973 30.841 31.823 -0.016 0.000 0.693 318 V HN 0.013 nan 8.190 nan 0.000 0.479 319 L N 1.412 122.619 121.223 -0.026 0.000 2.533 319 L HA 0.155 4.495 4.340 0.000 0.000 0.239 319 L C 1.363 178.231 176.870 -0.004 0.000 1.376 319 L CA 0.466 55.292 54.840 -0.024 0.000 1.240 319 L CB 0.029 42.062 42.059 -0.042 0.000 1.487 319 L HN 0.401 nan 8.230 nan 0.000 0.419 320 S N -0.999 114.705 115.700 0.006 0.000 2.577 320 S HA 0.209 4.679 4.470 0.000 0.000 0.219 320 S C 0.772 175.390 174.600 0.029 0.000 0.962 320 S CA -0.582 57.627 58.200 0.015 0.000 0.921 320 S CB 0.191 63.398 63.200 0.012 0.000 0.789 320 S HN 0.461 nan 8.310 nan 0.000 0.497 321 R N 0.813 121.338 120.500 0.041 0.000 2.691 321 R HA 0.739 5.079 4.340 0.000 0.000 0.259 321 R C -0.273 176.072 176.300 0.075 0.000 1.048 321 R CA -0.415 55.723 56.100 0.063 0.000 1.086 321 R CB 0.699 31.055 30.300 0.094 0.000 1.166 321 R HN 0.236 nan 8.270 nan 0.000 0.526 322 A N 2.419 125.290 122.820 0.086 0.000 2.396 322 A HA 0.243 4.563 4.320 0.000 0.000 0.279 322 A C 0.574 178.241 177.584 0.138 0.000 1.165 322 A CA -0.411 51.691 52.037 0.107 0.000 0.824 322 A CB -0.647 18.419 19.000 0.110 0.000 1.100 322 A HN 0.721 nan 8.150 nan 0.000 0.516 323 I N -0.517 120.135 120.570 0.137 0.000 2.945 323 I HA 0.354 4.524 4.170 0.000 0.000 0.292 323 I C -0.525 175.696 176.117 0.173 0.000 1.093 323 I CA -0.756 60.636 61.300 0.153 0.000 1.336 323 I CB 0.504 38.564 38.000 0.100 0.000 1.435 323 I HN 0.361 nan 8.210 nan 0.000 0.593 324 D N 2.714 123.210 120.400 0.161 0.000 2.308 324 D HA 0.491 5.131 4.640 0.000 0.000 0.251 324 D C -0.319 176.035 176.300 0.091 0.000 1.127 324 D CA 0.243 54.308 54.000 0.108 0.000 0.876 324 D CB 1.415 42.219 40.800 0.006 0.000 1.176 324 D HN 0.675 nan 8.370 nan 0.000 0.446 328 Y N 0.119 120.515 120.300 0.159 0.000 2.632 328 Y HA 0.305 4.855 4.550 0.000 0.000 0.301 328 Y C 0.913 176.782 175.900 -0.051 0.000 1.172 328 Y CA 0.738 58.885 58.100 0.079 0.000 1.328 328 Y CB -0.857 37.784 38.460 0.302 0.000 1.016 328 Y HN 0.171 nan 8.280 nan 0.000 0.529 329 L N 1.012 122.126 121.223 -0.180 0.000 2.607 329 L HA 0.137 4.477 4.340 0.000 0.000 0.228 329 L C 0.420 177.188 176.870 -0.171 0.000 1.123 329 L CA -0.320 54.439 54.840 -0.135 0.000 0.890 329 L CB -0.713 41.242 42.059 -0.172 0.000 1.103 329 L HN 0.369 nan 8.230 nan 0.000 0.468 330 H N -0.864 118.034 119.070 -0.288 0.000 2.652 330 H HA 0.561 5.117 4.556 0.000 0.000 0.349 330 H C 0.130 175.323 175.328 -0.225 0.000 1.099 330 H CA 0.105 55.975 56.048 -0.296 0.000 1.417 330 H CB 1.053 30.518 29.762 -0.494 0.000 1.457 330 H HN 0.070 nan 8.280 nan 0.000 0.568 331 A N 2.871 125.596 122.820 -0.158 0.000 3.132 331 A HA 0.235 4.555 4.320 0.000 0.000 0.202 331 A C -0.130 177.467 177.584 0.021 0.000 1.689 331 A CA 0.145 52.087 52.037 -0.158 0.000 1.770 331 A CB -0.438 18.498 19.000 -0.106 0.000 1.510 331 A HN 0.774 nan 8.150 nan 0.000 0.470 332 D N 0.218 120.611 120.400 -0.012 0.000 2.345 332 D HA 0.462 5.102 4.640 0.000 0.000 0.247 332 D C -1.064 175.190 176.300 -0.076 0.000 1.108 332 D CA 0.300 54.303 54.000 0.005 0.000 0.894 332 D CB 0.743 41.580 40.800 0.061 0.000 1.203 332 D HN 0.297 nan 8.370 nan 0.000 0.430 333 D N 0.785 121.158 120.400 -0.045 0.000 2.579 333 D HA 0.199 4.839 4.640 0.000 0.000 0.257 333 D C 0.694 176.952 176.300 -0.070 0.000 1.176 333 D CA -0.572 53.367 54.000 -0.101 0.000 0.914 333 D CB 1.328 42.082 40.800 -0.076 0.000 1.431 333 D HN 0.409 nan 8.370 nan 0.000 0.454 334 I N -0.107 120.403 120.570 -0.101 0.000 3.646 334 I HA 0.254 4.424 4.170 0.000 0.000 0.301 334 I C 0.596 176.611 176.117 -0.170 0.000 1.276 334 I CA -0.009 61.223 61.300 -0.113 0.000 1.254 334 I CB -0.553 37.350 38.000 -0.163 0.000 1.020 334 I HN 0.240 nan 8.210 nan 0.000 0.473 335 I N -2.668 117.823 120.570 -0.130 0.000 3.264 335 I HA 0.559 4.729 4.170 0.000 0.000 0.315 335 I C -0.537 175.535 176.117 -0.075 0.000 1.154 335 I CA -0.952 60.269 61.300 -0.132 0.000 0.962 335 I CB 1.746 39.662 38.000 -0.140 0.000 1.265 335 I HN -0.210 nan 8.210 nan 0.000 0.463 336 E N 2.278 122.442 120.200 -0.060 0.000 2.360 336 E HA 0.295 4.645 4.350 0.000 0.000 0.269 336 E C -2.301 174.296 176.600 -0.006 0.000 1.022 336 E CA -1.279 55.106 56.400 -0.023 0.000 0.887 336 E CB 0.258 29.949 29.700 -0.016 0.000 0.990 336 E HN 0.418 nan 8.360 nan 0.000 0.426 337 P HA -0.029 nan 4.420 nan 0.000 0.265 337 P C -0.213 177.142 177.300 0.092 0.000 1.187 337 P CA 0.348 63.484 63.100 0.061 0.000 0.766 337 P CB 0.414 32.192 31.700 0.131 0.000 0.820 338 L N 2.442 123.755 121.223 0.150 0.000 2.439 338 L HA 0.185 4.525 4.340 0.000 0.000 0.261 338 L C 1.258 178.244 176.870 0.193 0.000 1.153 338 L CA -0.509 54.388 54.840 0.094 0.000 0.808 338 L CB 0.165 42.144 42.059 -0.134 0.000 1.126 338 L HN 0.490 nan 8.230 nan 0.000 0.460 339 H N 3.328 122.443 119.070 0.076 0.000 3.157 339 H HA 0.174 4.730 4.556 0.000 0.000 0.260 339 H C -1.129 174.262 175.328 0.106 0.000 1.232 339 H CA -0.460 55.638 56.048 0.084 0.000 1.488 339 H CB 0.712 30.500 29.762 0.043 0.000 1.548 339 H HN 0.185 nan 8.280 nan 0.000 0.487 340 L N 5.849 127.132 121.223 0.101 0.000 2.294 340 L HA 0.351 4.691 4.340 0.000 0.000 0.283 340 L C -0.674 176.209 176.870 0.022 0.000 1.015 340 L CA -0.227 54.706 54.840 0.155 0.000 0.831 340 L CB 1.128 43.346 42.059 0.265 0.000 1.217 340 L HN 0.655 nan 8.230 nan 0.000 0.420 341 E N 4.107 124.350 120.200 0.071 0.000 2.290 341 E HA 0.249 4.599 4.350 0.000 0.000 0.274 341 E C -0.524 176.077 176.600 0.002 0.000 0.889 341 E CA -0.631 55.782 56.400 0.021 0.000 0.760 341 E CB 1.089 30.854 29.700 0.108 0.000 1.206 341 E HN 0.660 nan 8.360 nan 0.000 0.419 342 N N 3.269 121.932 118.700 -0.062 0.000 2.714 342 N HA -0.228 4.512 4.740 0.000 0.000 0.253 342 N C 0.405 175.828 175.510 -0.145 0.000 1.024 342 N CA 2.008 55.001 53.050 -0.095 0.000 0.726 342 N CB -1.314 37.151 38.487 -0.037 0.000 0.908 342 N HN 0.966 nan 8.380 nan 0.000 0.542 343 G N -0.726 107.909 108.800 -0.275 0.000 2.166 343 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 343 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 343 G C 0.038 174.894 174.900 -0.074 0.000 0.986 343 G CA 0.835 45.734 45.100 -0.335 0.000 0.683 343 G HN 0.770 nan 8.290 nan 0.000 0.527 344 R N -1.143 119.354 120.500 -0.005 0.000 2.725 344 R HA 0.712 5.052 4.340 0.000 0.000 0.277 344 R C -0.575 175.791 176.300 0.109 0.000 0.987 344 R CA -0.968 55.168 56.100 0.060 0.000 0.901 344 R CB 1.671 31.998 30.300 0.045 0.000 1.207 344 R HN 0.124 nan 8.270 nan 0.000 0.463 345 L N 1.990 123.281 121.223 0.113 0.000 2.317 345 L HA 0.533 4.873 4.340 0.000 0.000 0.281 345 L C 0.188 177.108 176.870 0.082 0.000 1.024 345 L CA -0.757 54.156 54.840 0.121 0.000 0.810 345 L CB 1.681 43.790 42.059 0.084 0.000 1.240 345 L HN 0.390 nan 8.230 nan 0.000 0.427 346 R N 1.854 122.411 120.500 0.096 0.000 2.349 346 R HA 0.450 4.790 4.340 0.000 0.000 0.299 346 R C -1.018 175.287 176.300 0.007 0.000 1.027 346 R CA -0.653 55.458 56.100 0.018 0.000 0.958 346 R CB 1.302 31.558 30.300 -0.074 0.000 1.047 346 R HN 0.399 nan 8.270 nan 0.000 0.468 347 V N 7.099 127.007 119.914 -0.010 0.000 2.470 347 V HA 0.147 4.267 4.120 0.000 0.000 0.276 347 V C -1.777 174.310 176.094 -0.012 0.000 1.040 347 V CA -1.312 60.981 62.300 -0.012 0.000 1.008 347 V CB 0.631 32.448 31.823 -0.011 0.000 0.990 347 V HN 0.844 nan 8.190 nan 0.000 0.477 348 P HA 0.016 nan 4.420 nan 0.000 0.269 348 P C 0.679 177.980 177.300 0.001 0.000 1.205 348 P CA 0.336 63.434 63.100 -0.003 0.000 0.780 348 P CB 0.466 32.163 31.700 -0.006 0.000 0.858 349 S N -0.448 115.255 115.700 0.005 0.000 2.524 349 S HA 0.220 4.690 4.470 0.000 0.000 0.222 349 S C 1.159 175.770 174.600 0.018 0.000 1.040 349 S CA 0.089 58.294 58.200 0.009 0.000 0.915 349 S CB -0.570 62.631 63.200 0.003 0.000 0.831 349 S HN 0.570 nan 8.310 nan 0.000 0.492 350 G N 2.672 111.485 108.800 0.021 0.000 2.712 350 G HA2 0.462 4.422 3.960 0.000 0.000 0.258 350 G HA3 0.462 4.422 3.960 0.000 0.000 0.258 350 G C -2.817 172.108 174.900 0.040 0.000 1.241 350 G CA -1.175 43.942 45.100 0.029 0.000 0.923 350 G HN 0.241 nan 8.290 nan 0.000 0.548 351 P HA 0.284 nan 4.420 nan 0.000 0.270 351 P C 1.016 178.359 177.300 0.071 0.000 1.223 351 P CA 1.168 64.305 63.100 0.061 0.000 0.785 351 P CB 0.511 32.248 31.700 0.062 0.000 0.923 352 G N 0.730 109.582 108.800 0.087 0.000 2.566 352 G HA2 -0.322 3.638 3.960 0.000 0.000 0.280 352 G HA3 -0.322 3.638 3.960 0.000 0.000 0.280 352 G C 0.834 175.788 174.900 0.091 0.000 1.225 352 G CA 0.259 45.421 45.100 0.103 0.000 0.966 352 G HN 0.492 nan 8.290 nan 0.000 0.560 353 L N 1.942 123.221 121.223 0.094 0.000 2.376 353 L HA 0.285 4.625 4.340 0.000 0.000 0.219 353 L C 2.374 179.268 176.870 0.040 0.000 1.133 353 L CA 1.186 56.066 54.840 0.067 0.000 0.816 353 L CB -0.666 41.440 42.059 0.079 0.000 0.933 353 L HN 2.086 nan 8.230 nan 0.000 0.449 354 G N 0.830 109.657 108.800 0.044 0.000 2.182 354 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 354 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 354 G C 0.003 174.909 174.900 0.010 0.000 1.042 354 G CA 0.201 45.316 45.100 0.026 0.000 0.775 354 G HN 0.327 nan 8.290 nan 0.000 0.501 355 V N -3.494 116.425 119.914 0.008 0.000 3.007 355 V HA 0.941 5.061 4.120 0.000 0.000 0.311 355 V C -0.109 175.954 176.094 -0.051 0.000 1.120 355 V CA -0.354 61.929 62.300 -0.027 0.000 0.980 355 V CB 2.043 33.839 31.823 -0.045 0.000 1.033 355 V HN 1.144 nan 8.190 nan 0.000 0.429 356 S N 1.965 117.611 115.700 -0.089 0.000 2.478 356 S HA 0.753 5.223 4.470 0.000 0.000 0.312 356 S C -0.668 173.785 174.600 -0.245 0.000 1.094 356 S CA -0.473 57.648 58.200 -0.132 0.000 1.081 356 S CB 1.361 64.514 63.200 -0.078 0.000 1.007 356 S HN 0.997 nan 8.310 nan 0.000 0.475 357 V N 4.843 124.497 119.914 -0.434 0.000 2.432 357 V HA 0.312 4.432 4.120 0.000 0.000 0.275 357 V C 0.280 176.108 176.094 -0.445 0.000 1.043 357 V CA -0.805 61.124 62.300 -0.619 0.000 0.925 357 V CB 1.476 32.460 31.823 -1.398 0.000 0.985 357 V HN 0.861 nan 8.190 nan 0.000 0.466 358 D N 3.804 124.010 120.400 -0.323 0.000 2.365 358 D HA 0.116 4.756 4.640 0.000 0.000 0.237 358 D C 1.015 177.170 176.300 -0.242 0.000 1.190 358 D CA 0.006 53.880 54.000 -0.210 0.000 0.867 358 D CB 1.153 41.876 40.800 -0.128 0.000 1.050 358 D HN 0.658 nan 8.370 nan 0.000 0.491 359 E N 2.139 122.211 120.200 -0.213 0.000 2.150 359 E HA -0.147 4.203 4.350 0.000 0.000 0.193 359 E C 0.957 177.472 176.600 -0.142 0.000 0.985 359 E CA 0.758 57.037 56.400 -0.203 0.000 0.814 359 E CB 0.396 30.048 29.700 -0.080 0.000 0.752 359 E HN 0.530 nan 8.360 nan 0.000 0.466 360 D N 0.867 121.212 120.400 -0.091 0.000 2.097 360 D HA -0.156 4.485 4.640 0.000 0.000 0.195 360 D C 1.721 177.986 176.300 -0.058 0.000 0.989 360 D CA 1.128 55.090 54.000 -0.063 0.000 0.827 360 D CB -0.084 40.679 40.800 -0.062 0.000 0.966 360 D HN 0.131 nan 8.370 nan 0.000 0.456 361 K N 0.215 120.583 120.400 -0.053 0.000 2.057 361 K HA -0.115 4.205 4.320 0.000 0.000 0.207 361 K C 2.172 178.825 176.600 0.089 0.000 1.049 361 K CA 0.334 56.641 56.287 0.033 0.000 0.931 361 K CB -0.232 32.337 32.500 0.115 0.000 0.714 361 K HN 0.027 nan 8.250 nan 0.000 0.440 362 L N 1.673 122.861 121.223 -0.058 0.000 1.989 362 L HA -0.201 4.139 4.340 0.000 0.000 0.211 362 L C 2.366 179.147 176.870 -0.148 0.000 1.071 362 L CA 1.736 56.477 54.840 -0.165 0.000 0.749 362 L CB -0.403 41.371 42.059 -0.474 0.000 0.890 362 L HN 0.031 nan 8.230 nan 0.000 0.431 363 R N -1.862 118.552 120.500 -0.144 0.000 2.096 363 R HA -0.248 4.092 4.340 0.000 0.000 0.235 363 R C 2.455 178.757 176.300 0.004 0.000 1.127 363 R CA 1.607 57.688 56.100 -0.030 0.000 0.968 363 R CB -0.402 29.908 30.300 0.016 0.000 0.861 363 R HN 0.661 nan 8.270 nan 0.000 0.440 364 H N -0.728 118.255 119.070 -0.144 0.000 2.293 364 H HA -0.171 4.385 4.556 0.000 0.000 0.300 364 H C 1.232 176.388 175.328 -0.288 0.000 1.082 364 H CA 2.222 58.112 56.048 -0.263 0.000 1.308 364 H CB -0.353 29.143 29.762 -0.444 0.000 1.375 364 H HN 0.229 nan 8.280 nan 0.000 0.495 365 Y N -0.265 119.952 120.300 -0.138 0.000 2.571 365 Y HA 0.130 4.680 4.550 0.000 0.000 0.294 365 Y C 2.511 178.354 175.900 -0.095 0.000 1.141 365 Y CA 0.676 58.670 58.100 -0.176 0.000 1.308 365 Y CB -0.391 38.030 38.460 -0.065 0.000 1.002 365 Y HN 0.422 nan 8.280 nan 0.000 0.551 366 A N -0.447 122.413 122.820 0.067 0.000 2.021 366 A HA 0.074 4.394 4.320 0.000 0.000 0.216 366 A C 2.517 180.133 177.584 0.053 0.000 1.163 366 A CA 1.239 53.348 52.037 0.120 0.000 0.676 366 A CB -1.018 18.123 19.000 0.235 0.000 0.818 366 A HN 0.414 nan 8.150 nan 0.000 0.453 367 G N -0.531 108.252 108.800 -0.027 0.000 2.464 367 G HA2 0.020 3.980 3.960 0.000 0.000 0.217 367 G HA3 0.020 3.980 3.960 0.000 0.000 0.217 367 G C 1.387 176.239 174.900 -0.081 0.000 1.138 367 G CA 1.107 46.177 45.100 -0.050 0.000 0.793 367 G HN 0.274 nan 8.290 nan 0.000 0.539 368 V N 1.092 120.924 119.914 -0.138 0.000 2.358 368 V HA -0.101 4.019 4.120 0.000 0.000 0.246 368 V C 1.668 177.747 176.094 -0.026 0.000 1.047 368 V CA 1.241 63.480 62.300 -0.100 0.000 1.035 368 V CB -0.790 30.981 31.823 -0.086 0.000 0.658 368 V HN 0.477 nan 8.190 nan 0.000 0.452 369 N N 0.000 118.702 118.700 0.004 0.000 1.763 369 N HA 0.000 4.740 4.740 0.000 0.000 0.220 369 N CA 0.000 53.059 53.050 0.015 0.000 0.885 369 N CB 0.000 38.513 38.487 0.043 0.000 1.341 369 N HN 0.000 nan 8.380 nan 0.000 0.667