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 3bjx_1_B DATA FIRST_RESID 2 DATA SEQUENCE TNPAYFPQLS QLDVSGEXES TYEDIRLTLR VPWVAFGCRV LATFPGYLPL DATA SEQUENCE AWRRSAEALI TRYAEQAADE LRERSLLNIG PLPNLKERLY AAGFDDGEIE DATA SEQUENCE KVRRVLYAFN YGNPKYLLLI TALSESXQXR PVGGAEVSSE LRASIPKGHP DATA SEQUENCE KGXDPLLPLV DATKASTEVQ GLLKRVADLH YHHGPASDFQ ALANWPKVLQ DATA SEQUENCE IVTDEVLAPV ARTEQYDAKS RELVTRAREL VRGLPGSAGV QRSELXSXLT DATA SEQUENCE PNELAGLTGV LFXYQRFIAD ITISIIHITE CLDGAEAASK SPFPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.757 174.700 0.095 0.000 1.109 2 T CA 0.000 62.157 62.100 0.094 0.000 1.349 2 T CB 0.000 68.897 68.868 0.049 0.000 0.612 3 N N 2.864 121.624 118.700 0.100 0.000 2.508 3 N HA 0.190 4.929 4.740 -0.001 0.000 0.264 3 N C -1.922 173.671 175.510 0.138 0.000 1.216 3 N CA -0.819 52.289 53.050 0.096 0.000 0.943 3 N CB 1.228 39.760 38.487 0.074 0.000 1.113 3 N HN 0.195 nan 8.380 nan 0.000 0.447 4 P HA 0.010 nan 4.420 nan 0.000 0.229 4 P C 0.889 178.274 177.300 0.142 0.000 1.160 4 P CA 0.637 63.813 63.100 0.127 0.000 0.777 4 P CB 0.049 31.805 31.700 0.093 0.000 0.814 5 A N -1.424 121.474 122.820 0.130 0.000 2.167 5 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 5 A C 0.760 178.453 177.584 0.181 0.000 1.151 5 A CA 0.276 52.386 52.037 0.122 0.000 0.735 5 A CB -1.109 17.942 19.000 0.084 0.000 0.802 5 A HN 0.205 nan 8.150 nan 0.000 0.467 6 Y N -0.843 119.518 120.300 0.101 0.000 2.320 6 Y HA 0.524 5.074 4.550 -0.001 0.000 0.334 6 Y C -0.966 175.081 175.900 0.245 0.000 1.055 6 Y CA -1.870 56.307 58.100 0.128 0.000 1.143 6 Y CB 0.467 38.974 38.460 0.078 0.000 1.193 6 Y HN 0.129 nan 8.280 nan 0.000 0.477 7 F N 8.572 128.114 119.950 -0.680 0.000 2.520 7 F HA 0.589 5.115 4.527 -0.001 0.000 0.322 7 F C -2.297 173.032 175.800 -0.786 0.000 1.103 7 F CA -2.951 54.770 58.000 -0.465 0.000 0.926 7 F CB 1.412 40.485 39.000 0.122 0.000 1.154 7 F HN 0.436 nan 8.300 nan 0.000 0.453 8 P HA -0.065 nan 4.420 nan 0.000 0.257 8 P C -1.505 175.763 177.300 -0.055 0.000 1.153 8 P CA 0.721 63.561 63.100 -0.434 0.000 0.762 8 P CB 0.162 31.555 31.700 -0.512 0.000 0.743 9 Q N 1.910 121.777 119.800 0.113 0.000 2.804 9 Q HA 0.562 4.902 4.340 -0.001 0.000 0.302 9 Q C -2.003 174.128 176.000 0.218 0.000 0.885 9 Q CA -1.201 54.733 55.803 0.219 0.000 0.759 9 Q CB 0.812 29.765 28.738 0.358 0.000 1.465 9 Q HN 0.185 nan 8.270 nan 0.000 0.432 10 L N 1.798 123.154 121.223 0.223 0.000 2.319 10 L HA 0.562 4.902 4.340 -0.001 0.000 0.281 10 L C -0.500 176.522 176.870 0.252 0.000 1.005 10 L CA 0.014 54.967 54.840 0.189 0.000 0.828 10 L CB 1.692 43.830 42.059 0.132 0.000 1.227 10 L HN 0.813 nan 8.230 nan 0.000 0.415 11 S N 3.380 119.202 115.700 0.202 0.000 2.600 11 S HA 0.197 4.667 4.470 -0.001 0.000 0.265 11 S C 0.818 175.559 174.600 0.236 0.000 1.325 11 S CA 0.057 58.392 58.200 0.225 0.000 1.002 11 S CB 0.778 64.077 63.200 0.165 0.000 0.921 11 S HN 0.812 nan 8.310 nan 0.000 0.554 12 Q N -0.129 119.841 119.800 0.283 0.000 2.226 12 Q HA -0.069 4.270 4.340 -0.001 0.000 0.204 12 Q C 1.725 177.801 176.000 0.127 0.000 0.975 12 Q CA 1.095 57.071 55.803 0.289 0.000 0.866 12 Q CB -0.296 28.596 28.738 0.257 0.000 0.915 12 Q HN 0.735 nan 8.270 nan 0.000 0.440 13 L N 0.721 122.001 121.223 0.094 0.000 2.072 13 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 13 L C 1.267 178.146 176.870 0.014 0.000 1.079 13 L CA 1.862 56.730 54.840 0.047 0.000 0.752 13 L CB -0.168 41.917 42.059 0.044 0.000 0.906 13 L HN 0.060 nan 8.230 nan 0.000 0.436 14 D N -0.967 119.441 120.400 0.013 0.000 2.289 14 D HA -0.002 4.638 4.640 -0.001 0.000 0.207 14 D C 0.861 177.126 176.300 -0.058 0.000 0.966 14 D CA 0.240 54.233 54.000 -0.012 0.000 0.868 14 D CB -0.057 40.747 40.800 0.008 0.000 0.943 14 D HN 0.130 nan 8.370 nan 0.000 0.514 15 V N 1.211 121.054 119.914 -0.119 0.000 2.814 15 V HA 0.130 4.250 4.120 -0.001 0.000 0.307 15 V C -0.020 175.973 176.094 -0.168 0.000 1.089 15 V CA 0.539 62.690 62.300 -0.249 0.000 1.212 15 V CB 0.582 32.040 31.823 -0.609 0.000 0.912 15 V HN 0.319 nan 8.190 nan 0.000 0.497 16 S N 3.984 119.593 115.700 -0.151 0.000 2.547 16 S HA 0.869 5.338 4.470 -0.001 0.000 0.270 16 S C -0.116 174.439 174.600 -0.076 0.000 1.150 16 S CA 0.012 58.157 58.200 -0.091 0.000 0.850 16 S CB 1.415 64.580 63.200 -0.057 0.000 1.118 16 S HN 2.351 nan 8.310 nan 0.000 0.461 17 G N 1.761 110.531 108.800 -0.050 0.000 2.488 17 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.237 17 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.237 17 G C -0.127 174.756 174.900 -0.027 0.000 1.209 17 G CA 0.114 45.196 45.100 -0.031 0.000 0.929 17 G HN 1.141 nan 8.290 nan 0.000 0.578 21 S N -0.093 115.603 115.700 -0.007 0.000 2.402 21 S HA -0.083 4.387 4.470 -0.001 0.000 0.229 21 S C 1.677 176.310 174.600 0.055 0.000 1.021 21 S CA 1.976 60.194 58.200 0.031 0.000 0.974 21 S CB -0.216 63.005 63.200 0.034 0.000 0.800 21 S HN 0.419 nan 8.310 nan 0.000 0.484 22 T N 0.963 115.557 114.554 0.067 0.000 2.674 22 T HA -0.067 4.282 4.350 -0.001 0.000 0.265 22 T C 1.403 176.098 174.700 -0.008 0.000 1.039 22 T CA 1.546 63.685 62.100 0.064 0.000 1.150 22 T CB -0.542 68.398 68.868 0.120 0.000 0.864 22 T HN 0.429 nan 8.240 nan 0.000 0.427 23 Y N 1.605 121.813 120.300 -0.154 0.000 2.102 23 Y HA -0.163 4.387 4.550 -0.001 0.000 0.280 23 Y C 2.616 178.423 175.900 -0.156 0.000 1.178 23 Y CA 1.309 59.311 58.100 -0.163 0.000 1.146 23 Y CB -0.835 37.579 38.460 -0.077 0.000 0.968 23 Y HN 0.274 nan 8.280 nan 0.000 0.504 24 E N 0.258 120.503 120.200 0.074 0.000 2.072 24 E HA -0.181 4.169 4.350 -0.001 0.000 0.191 24 E C 1.810 178.406 176.600 -0.006 0.000 0.985 24 E CA 1.577 58.000 56.400 0.038 0.000 0.801 24 E CB -0.392 29.337 29.700 0.048 0.000 0.750 24 E HN 0.358 nan 8.360 nan 0.000 0.452 25 D N -0.514 119.875 120.400 -0.019 0.000 2.178 25 D HA -0.105 4.534 4.640 -0.001 0.000 0.201 25 D C 1.865 178.074 176.300 -0.151 0.000 0.980 25 D CA 1.215 55.225 54.000 0.016 0.000 0.842 25 D CB -0.092 40.813 40.800 0.175 0.000 0.948 25 D HN 0.318 nan 8.370 nan 0.000 0.472 26 I N -0.004 120.225 120.570 -0.569 0.000 2.142 26 I HA -0.261 3.909 4.170 -0.001 0.000 0.240 26 I C 2.605 178.448 176.117 -0.457 0.000 1.078 26 I CA 1.018 61.748 61.300 -0.950 0.000 1.343 26 I CB -0.231 37.161 38.000 -1.013 0.000 1.046 26 I HN -0.006 nan 8.210 nan 0.000 0.405 27 R N 0.543 120.883 120.500 -0.268 0.000 2.096 27 R HA -0.185 4.154 4.340 -0.001 0.000 0.240 27 R C 2.337 178.571 176.300 -0.110 0.000 1.139 27 R CA 1.477 57.508 56.100 -0.114 0.000 0.952 27 R CB -0.550 29.793 30.300 0.072 0.000 0.854 27 R HN 0.360 nan 8.270 nan 0.000 0.436 28 L N -0.255 120.954 121.223 -0.023 0.000 2.046 28 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 28 L C 2.350 179.184 176.870 -0.060 0.000 1.077 28 L CA 1.370 56.196 54.840 -0.024 0.000 0.747 28 L CB -0.498 41.593 42.059 0.054 0.000 0.896 28 L HN 0.268 nan 8.230 nan 0.000 0.432 29 T N -0.093 114.465 114.554 0.007 0.000 2.851 29 T HA -0.042 4.308 4.350 -0.001 0.000 0.262 29 T C 1.903 176.615 174.700 0.021 0.000 1.043 29 T CA 0.917 63.080 62.100 0.105 0.000 1.140 29 T CB -0.059 69.061 68.868 0.421 0.000 0.872 29 T HN 0.181 nan 8.240 nan 0.000 0.446 30 L N 0.129 121.297 121.223 -0.093 0.000 2.313 30 L HA 0.204 4.543 4.340 -0.001 0.000 0.214 30 L C 0.495 177.256 176.870 -0.182 0.000 1.119 30 L CA 0.427 55.147 54.840 -0.200 0.000 0.809 30 L CB -0.315 41.486 42.059 -0.431 0.000 0.933 30 L HN 0.257 nan 8.230 nan 0.000 0.449 31 R N -0.237 120.103 120.500 -0.267 0.000 3.223 31 R HA -0.090 4.250 4.340 -0.001 0.000 0.262 31 R C -0.887 175.214 176.300 -0.332 0.000 1.052 31 R CA 0.425 56.285 56.100 -0.398 0.000 0.700 31 R CB -2.211 28.014 30.300 -0.124 0.000 1.217 31 R HN 0.278 nan 8.270 nan 0.000 0.408 32 V N -3.191 116.495 119.914 -0.379 0.000 2.789 32 V HA 0.681 4.800 4.120 -0.001 0.000 0.311 32 V C -2.165 174.077 176.094 0.246 0.000 1.073 32 V CA -2.044 60.210 62.300 -0.077 0.000 0.921 32 V CB 2.366 33.950 31.823 -0.398 0.000 1.009 32 V HN -0.023 nan 8.190 nan 0.000 0.426 33 P HA 0.205 nan 4.420 nan 0.000 0.255 33 P C -0.522 176.998 177.300 0.367 0.000 1.301 33 P CA 0.585 63.866 63.100 0.302 0.000 0.817 33 P CB -0.551 31.243 31.700 0.156 0.000 1.259 34 W N -1.915 119.410 121.300 0.042 0.000 3.363 34 W HA 0.512 5.172 4.660 -0.001 0.000 0.306 34 W C -2.157 174.420 176.519 0.097 0.000 1.253 34 W CA -1.241 56.140 57.345 0.060 0.000 1.195 34 W CB 0.595 30.103 29.460 0.081 0.000 1.366 34 W HN -0.440 nan 8.180 nan 0.000 0.551 35 V N 4.159 123.980 119.914 -0.156 0.000 2.406 35 V HA 0.557 4.676 4.120 -0.001 0.000 0.272 35 V C 0.949 176.775 176.094 -0.448 0.000 1.043 35 V CA -0.263 61.776 62.300 -0.434 0.000 0.915 35 V CB 0.310 31.753 31.823 -0.633 0.000 0.988 35 V HN 0.844 nan 8.190 nan 0.000 0.466 36 A N 4.621 126.867 122.820 -0.955 0.000 2.540 36 A HA 0.159 4.478 4.320 -0.001 0.000 0.239 36 A C 0.986 178.434 177.584 -0.226 0.000 1.061 36 A CA -0.085 51.541 52.037 -0.686 0.000 0.758 36 A CB -0.280 17.803 19.000 -1.527 0.000 0.991 36 A HN 0.815 nan 8.150 nan 0.000 0.502 37 F N 3.255 123.146 119.950 -0.098 0.000 2.048 37 F HA -0.273 4.254 4.527 -0.001 0.000 0.296 37 F C 2.125 177.682 175.800 -0.406 0.000 1.109 37 F CA 2.415 60.347 58.000 -0.113 0.000 1.214 37 F CB -1.147 37.861 39.000 0.014 0.000 0.963 37 F HN 0.625 nan 8.300 nan 0.000 0.491 38 G N -0.402 107.851 108.800 -0.913 0.000 2.649 38 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.220 38 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.220 38 G C 1.902 176.340 174.900 -0.770 0.000 1.189 38 G CA 1.688 45.818 45.100 -1.617 0.000 0.777 38 G HN 0.572 nan 8.290 nan 0.000 0.602 39 C N -0.199 118.807 119.300 -0.490 0.000 2.425 39 C HA 0.053 4.513 4.460 -0.001 0.000 0.277 39 C C 2.934 177.826 174.990 -0.163 0.000 1.280 39 C CA 0.792 59.632 59.018 -0.297 0.000 1.744 39 C CB -0.955 26.554 27.740 -0.386 0.000 1.989 39 C HN 0.467 nan 8.230 nan 0.000 0.491 40 R N 0.179 120.594 120.500 -0.141 0.000 2.152 40 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 40 R C 1.953 178.346 176.300 0.155 0.000 1.117 40 R CA 1.128 57.291 56.100 0.106 0.000 0.981 40 R CB -0.160 30.261 30.300 0.200 0.000 0.870 40 R HN 0.448 nan 8.270 nan 0.000 0.451 41 V N 0.671 120.607 119.914 0.038 0.000 2.500 41 V HA -0.109 4.010 4.120 -0.001 0.000 0.243 41 V C 2.072 178.265 176.094 0.166 0.000 1.039 41 V CA 1.061 63.411 62.300 0.085 0.000 1.053 41 V CB -0.197 31.630 31.823 0.005 0.000 0.695 41 V HN 0.276 nan 8.190 nan 0.000 0.463 42 L N 0.571 121.868 121.223 0.125 0.000 2.265 42 L HA -0.120 4.220 4.340 -0.001 0.000 0.215 42 L C 2.408 179.517 176.870 0.397 0.000 1.117 42 L CA 1.283 56.306 54.840 0.305 0.000 0.782 42 L CB -0.581 41.591 42.059 0.189 0.000 0.914 42 L HN 0.383 nan 8.230 nan 0.000 0.441 43 A N -0.487 122.500 122.820 0.278 0.000 2.238 43 A HA -0.062 4.258 4.320 -0.001 0.000 0.208 43 A C 2.185 179.888 177.584 0.197 0.000 1.177 43 A CA 1.205 53.404 52.037 0.269 0.000 0.804 43 A CB -0.565 18.633 19.000 0.331 0.000 0.823 43 A HN 0.482 nan 8.150 nan 0.000 0.482 44 T N -3.529 111.117 114.554 0.152 0.000 3.067 44 T HA 0.240 4.589 4.350 -0.001 0.000 0.257 44 T C 0.238 174.890 174.700 -0.080 0.000 1.105 44 T CA -0.075 62.018 62.100 -0.011 0.000 1.104 44 T CB -0.475 68.313 68.868 -0.133 0.000 0.925 44 T HN 0.146 nan 8.240 nan 0.000 0.498 45 F N 2.833 122.828 119.950 0.074 0.000 2.420 45 F HA 0.450 4.976 4.527 -0.001 0.000 0.352 45 F C -2.300 173.559 175.800 0.098 0.000 1.108 45 F CA -2.847 55.192 58.000 0.066 0.000 1.162 45 F CB 0.505 39.532 39.000 0.044 0.000 1.118 45 F HN -0.096 nan 8.300 nan 0.000 0.510 46 P HA 0.118 nan 4.420 nan 0.000 0.262 46 P C 0.773 178.183 177.300 0.184 0.000 1.199 46 P CA 0.854 64.051 63.100 0.161 0.000 0.763 46 P CB 0.551 32.319 31.700 0.112 0.000 0.790 47 G N 2.489 111.381 108.800 0.153 0.000 2.257 47 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.267 47 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.267 47 G C 0.978 175.969 174.900 0.152 0.000 0.984 47 G CA 0.581 45.759 45.100 0.130 0.000 0.626 47 G HN 0.528 nan 8.290 nan 0.000 0.540 48 Y N 0.717 121.075 120.300 0.098 0.000 2.133 48 Y HA 0.156 4.706 4.550 -0.001 0.000 0.287 48 Y C 2.640 178.591 175.900 0.085 0.000 1.134 48 Y CA 2.413 60.555 58.100 0.071 0.000 1.133 48 Y CB -0.492 37.991 38.460 0.038 0.000 0.987 48 Y HN 0.320 nan 8.280 nan 0.000 0.502 49 L N 0.829 122.061 121.223 0.015 0.000 2.017 49 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 49 L C -0.836 176.021 176.870 -0.022 0.000 1.073 49 L CA 1.820 56.622 54.840 -0.063 0.000 0.745 49 L CB -1.780 40.362 42.059 0.139 0.000 0.894 49 L HN 0.071 nan 8.230 nan 0.000 0.432 50 P HA -0.211 nan 4.420 nan 0.000 0.216 50 P C 1.897 179.223 177.300 0.044 0.000 1.157 50 P CA 1.492 64.645 63.100 0.087 0.000 0.880 50 P CB -0.154 31.587 31.700 0.069 0.000 0.791 51 L N -0.364 120.833 121.223 -0.043 0.000 2.005 51 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 51 L C 2.233 179.015 176.870 -0.146 0.000 1.072 51 L CA 2.241 57.033 54.840 -0.080 0.000 0.744 51 L CB -1.702 40.316 42.059 -0.070 0.000 0.895 51 L HN -0.109 nan 8.230 nan 0.000 0.433 52 A N -0.473 122.159 122.820 -0.315 0.000 1.908 52 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 52 A C 2.306 179.821 177.584 -0.116 0.000 1.181 52 A CA 1.996 53.827 52.037 -0.343 0.000 0.627 52 A CB -1.568 16.948 19.000 -0.806 0.000 0.818 52 A HN 0.822 nan 8.150 nan 0.000 0.445 53 W N 0.664 121.851 121.300 -0.188 0.000 2.353 53 W HA -0.194 4.466 4.660 -0.000 0.000 0.319 53 W C 2.339 178.810 176.519 -0.080 0.000 1.207 53 W CA 1.785 59.066 57.345 -0.106 0.000 1.291 53 W CB -0.432 28.987 29.460 -0.069 0.000 1.159 53 W HN 0.315 nan 8.180 nan 0.000 0.478 54 R N 0.009 120.378 120.500 -0.218 0.000 2.189 54 R HA -0.261 4.078 4.340 -0.001 0.000 0.252 54 R C 2.207 178.313 176.300 -0.324 0.000 1.134 54 R CA 2.362 58.307 56.100 -0.259 0.000 0.954 54 R CB -0.741 29.502 30.300 -0.095 0.000 0.890 54 R HN 0.227 nan 8.270 nan 0.000 0.443 55 R N -0.359 119.994 120.500 -0.245 0.000 2.313 55 R HA 0.064 4.403 4.340 -0.001 0.000 0.199 55 R C 1.113 177.265 176.300 -0.246 0.000 0.958 55 R CA 0.428 56.405 56.100 -0.205 0.000 1.047 55 R CB 0.447 30.669 30.300 -0.131 0.000 0.955 55 R HN 0.154 nan 8.270 nan 0.000 0.481 56 S N -0.857 114.616 115.700 -0.378 0.000 2.604 56 S HA 0.159 4.629 4.470 -0.001 0.000 0.235 56 S C 1.538 175.775 174.600 -0.605 0.000 1.043 56 S CA 0.101 58.071 58.200 -0.384 0.000 0.997 56 S CB 1.161 64.214 63.200 -0.246 0.000 0.956 56 S HN 0.322 nan 8.310 nan 0.000 0.535 57 A N 2.469 124.702 122.820 -0.977 0.000 1.933 57 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 57 A C 1.915 179.221 177.584 -0.464 0.000 1.175 57 A CA 1.386 52.757 52.037 -1.110 0.000 0.628 57 A CB -0.412 17.884 19.000 -1.174 0.000 0.814 57 A HN 0.517 nan 8.150 nan 0.000 0.444 58 E N -0.327 119.672 120.200 -0.333 0.000 2.152 58 E HA 0.006 4.355 4.350 -0.001 0.000 0.192 58 E C 2.259 178.770 176.600 -0.148 0.000 0.983 58 E CA 0.672 56.959 56.400 -0.189 0.000 0.818 58 E CB -0.241 29.367 29.700 -0.154 0.000 0.758 58 E HN 0.615 nan 8.360 nan 0.000 0.467 59 A N 1.360 124.078 122.820 -0.170 0.000 1.933 59 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 59 A C 2.072 179.607 177.584 -0.080 0.000 1.175 59 A CA 0.941 52.905 52.037 -0.122 0.000 0.628 59 A CB -0.405 18.518 19.000 -0.129 0.000 0.814 59 A HN 0.143 nan 8.150 nan 0.000 0.444 60 L N -0.997 120.155 121.223 -0.118 0.000 2.591 60 L HA 0.230 4.570 4.340 -0.001 0.000 0.228 60 L C 1.774 178.629 176.870 -0.025 0.000 1.133 60 L CA 0.363 55.169 54.840 -0.057 0.000 0.880 60 L CB -0.037 41.994 42.059 -0.047 0.000 1.033 60 L HN 0.426 nan 8.230 nan 0.000 0.450 61 I N -0.156 120.390 120.570 -0.039 0.000 4.018 61 I HA 0.005 4.174 4.170 -0.001 0.000 0.337 61 I C 1.150 177.268 176.117 0.002 0.000 1.327 61 I CA 0.010 61.304 61.300 -0.009 0.000 1.100 61 I CB 0.448 38.442 38.000 -0.009 0.000 1.025 61 I HN 0.190 nan 8.210 nan 0.000 0.396 62 T N -2.421 112.137 114.554 0.008 0.000 2.868 62 T HA 0.103 4.452 4.350 -0.001 0.000 0.292 62 T C 1.101 175.836 174.700 0.058 0.000 1.028 62 T CA -0.420 61.699 62.100 0.032 0.000 1.059 62 T CB 1.451 70.345 68.868 0.044 0.000 0.991 62 T HN 0.211 nan 8.240 nan 0.000 0.531 63 R N -0.003 120.534 120.500 0.061 0.000 2.115 63 R HA -0.061 4.278 4.340 -0.001 0.000 0.230 63 R C 2.044 178.382 176.300 0.063 0.000 1.111 63 R CA 1.069 57.200 56.100 0.052 0.000 0.976 63 R CB -0.647 29.678 30.300 0.042 0.000 0.870 63 R HN 0.847 nan 8.270 nan 0.000 0.445 64 Y N 0.204 120.495 120.300 -0.016 0.000 2.097 64 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 64 Y C 2.096 177.984 175.900 -0.021 0.000 1.152 64 Y CA 2.001 60.091 58.100 -0.018 0.000 1.136 64 Y CB -0.423 38.024 38.460 -0.022 0.000 0.975 64 Y HN 0.152 nan 8.280 nan 0.000 0.498 65 A N -0.125 122.829 122.820 0.222 0.000 1.933 65 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 65 A C 2.066 179.637 177.584 -0.023 0.000 1.175 65 A CA 1.962 54.066 52.037 0.111 0.000 0.628 65 A CB -0.860 18.198 19.000 0.096 0.000 0.814 65 A HN 0.610 nan 8.150 nan 0.000 0.444 66 E N 0.117 120.307 120.200 -0.017 0.000 2.072 66 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 66 E C 2.127 178.694 176.600 -0.056 0.000 0.985 66 E CA 1.811 58.195 56.400 -0.027 0.000 0.801 66 E CB -0.332 29.378 29.700 0.018 0.000 0.750 66 E HN 0.707 nan 8.360 nan 0.000 0.452 67 Q N -0.438 119.307 119.800 -0.091 0.000 2.172 67 Q HA -0.032 4.307 4.340 -0.001 0.000 0.200 67 Q C 2.157 178.045 176.000 -0.187 0.000 0.964 67 Q CA 1.017 56.743 55.803 -0.128 0.000 0.855 67 Q CB -0.119 28.532 28.738 -0.145 0.000 0.918 67 Q HN 0.381 nan 8.270 nan 0.000 0.444 68 A N 1.542 124.198 122.820 -0.273 0.000 1.851 68 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 68 A C 2.366 179.877 177.584 -0.121 0.000 1.195 68 A CA 1.774 53.666 52.037 -0.241 0.000 0.622 68 A CB -0.984 17.865 19.000 -0.253 0.000 0.831 68 A HN 0.396 nan 8.150 nan 0.000 0.444 69 A N -0.174 122.588 122.820 -0.098 0.000 1.948 69 A HA -0.259 4.061 4.320 -0.001 0.000 0.220 69 A C 1.767 179.313 177.584 -0.064 0.000 1.177 69 A CA 2.239 54.226 52.037 -0.085 0.000 0.636 69 A CB -0.802 18.119 19.000 -0.132 0.000 0.815 69 A HN 0.491 nan 8.150 nan 0.000 0.449 70 D N -0.753 119.613 120.400 -0.057 0.000 2.104 70 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 70 D C 1.932 178.210 176.300 -0.037 0.000 0.994 70 D CA 1.521 55.502 54.000 -0.030 0.000 0.830 70 D CB -0.320 40.462 40.800 -0.029 0.000 0.959 70 D HN 0.708 nan 8.370 nan 0.000 0.452 71 E N -0.026 120.139 120.200 -0.058 0.000 2.051 71 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 71 E C 2.280 178.857 176.600 -0.037 0.000 0.991 71 E CA 0.541 56.910 56.400 -0.053 0.000 0.799 71 E CB -0.086 29.570 29.700 -0.073 0.000 0.748 71 E HN 0.238 nan 8.360 nan 0.000 0.449 72 L N 0.167 121.368 121.223 -0.037 0.000 2.141 72 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 72 L C 2.834 179.698 176.870 -0.010 0.000 1.094 72 L CA 0.906 55.733 54.840 -0.022 0.000 0.763 72 L CB -0.278 41.771 42.059 -0.017 0.000 0.908 72 L HN 0.093 nan 8.230 nan 0.000 0.437 73 R N 0.296 120.792 120.500 -0.008 0.000 2.066 73 R HA -0.175 4.165 4.340 -0.001 0.000 0.232 73 R C 2.168 178.467 176.300 -0.001 0.000 1.131 73 R CA 1.505 57.608 56.100 0.005 0.000 0.955 73 R CB -0.010 30.297 30.300 0.011 0.000 0.851 73 R HN 0.332 nan 8.270 nan 0.000 0.432 74 E N -0.258 119.936 120.200 -0.011 0.000 2.106 74 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 74 E C 1.938 178.532 176.600 -0.009 0.000 0.984 74 E CA 1.017 57.410 56.400 -0.013 0.000 0.806 74 E CB 0.085 29.774 29.700 -0.019 0.000 0.750 74 E HN 0.280 nan 8.360 nan 0.000 0.458 75 R N 0.135 120.628 120.500 -0.012 0.000 2.328 75 R HA 0.005 4.344 4.340 -0.001 0.000 0.207 75 R C 1.930 178.224 176.300 -0.010 0.000 1.056 75 R CA 0.565 56.657 56.100 -0.013 0.000 1.016 75 R CB 0.083 30.372 30.300 -0.019 0.000 0.872 75 R HN -0.021 nan 8.270 nan 0.000 0.471 76 S N 0.622 116.321 115.700 -0.002 0.000 2.496 76 S HA 0.101 4.570 4.470 -0.001 0.000 0.224 76 S C 0.658 175.272 174.600 0.023 0.000 0.996 76 S CA 0.111 58.312 58.200 0.003 0.000 0.927 76 S CB 0.097 63.306 63.200 0.016 0.000 0.774 76 S HN 0.175 nan 8.310 nan 0.000 0.524 77 L N 2.605 123.847 121.223 0.032 0.000 2.499 77 L HA 0.141 4.481 4.340 -0.001 0.000 0.273 77 L C -0.245 176.657 176.870 0.053 0.000 1.195 77 L CA -0.039 54.837 54.840 0.060 0.000 0.882 77 L CB 0.066 42.152 42.059 0.045 0.000 1.133 77 L HN 0.142 nan 8.230 nan 0.000 0.483 78 L N 3.925 125.199 121.223 0.085 0.000 2.350 78 L HA 0.252 4.592 4.340 -0.001 0.000 0.275 78 L C 0.052 176.964 176.870 0.070 0.000 1.099 78 L CA -0.231 54.641 54.840 0.054 0.000 0.808 78 L CB 0.701 42.771 42.059 0.018 0.000 1.149 78 L HN 0.565 nan 8.230 nan 0.000 0.442 79 N N 3.150 121.876 118.700 0.043 0.000 2.801 79 N HA 0.252 4.991 4.740 -0.001 0.000 0.235 79 N C 0.604 176.138 175.510 0.040 0.000 1.069 79 N CA -0.139 52.937 53.050 0.043 0.000 0.946 79 N CB 1.063 39.567 38.487 0.027 0.000 1.212 79 N HN 0.615 nan 8.380 nan 0.000 0.509 80 I N 0.468 121.073 120.570 0.059 0.000 3.941 80 I HA 0.266 4.435 4.170 -0.001 0.000 0.321 80 I C 0.811 176.956 176.117 0.048 0.000 1.284 80 I CA 0.454 61.783 61.300 0.048 0.000 1.226 80 I CB -0.029 37.999 38.000 0.048 0.000 1.045 80 I HN 0.595 nan 8.210 nan 0.000 0.420 81 G N 1.813 110.644 108.800 0.052 0.000 2.342 81 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.220 81 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.220 81 G C -2.634 172.292 174.900 0.042 0.000 1.243 81 G CA -0.557 44.566 45.100 0.039 0.000 1.083 81 G HN 0.100 nan 8.290 nan 0.000 0.500 82 P HA 0.592 nan 4.420 nan 0.000 0.275 82 P C -0.389 176.929 177.300 0.030 0.000 1.227 82 P CA -0.128 62.987 63.100 0.025 0.000 0.781 82 P CB 0.856 32.566 31.700 0.018 0.000 0.906 83 L N 3.807 125.041 121.223 0.018 0.000 2.334 83 L HA 0.457 4.796 4.340 -0.001 0.000 0.272 83 L C -1.770 175.098 176.870 -0.004 0.000 1.020 83 L CA -2.329 52.517 54.840 0.009 0.000 0.812 83 L CB 0.953 42.997 42.059 -0.025 0.000 1.264 83 L HN 0.312 nan 8.230 nan 0.000 0.439 84 P HA -0.047 nan 4.420 nan 0.000 0.262 84 P C -0.854 176.428 177.300 -0.031 0.000 1.182 84 P CA -0.098 62.994 63.100 -0.014 0.000 0.761 84 P CB 0.324 32.015 31.700 -0.014 0.000 0.795 85 N N 3.051 121.739 118.700 -0.021 0.000 2.421 85 N HA -0.011 4.729 4.740 -0.001 0.000 0.260 85 N C 0.781 176.264 175.510 -0.046 0.000 1.173 85 N CA -0.169 52.864 53.050 -0.027 0.000 0.960 85 N CB 0.049 38.533 38.487 -0.004 0.000 1.273 85 N HN 0.265 nan 8.380 nan 0.000 0.497 86 L N 4.446 125.623 121.223 -0.077 0.000 2.240 86 L HA 0.073 4.412 4.340 -0.001 0.000 0.211 86 L C 2.106 178.877 176.870 -0.165 0.000 1.106 86 L CA 1.484 56.258 54.840 -0.110 0.000 0.793 86 L CB -0.381 41.604 42.059 -0.123 0.000 0.927 86 L HN 0.529 nan 8.230 nan 0.000 0.446 87 K N -0.526 119.771 120.400 -0.171 0.000 2.002 87 K HA -0.248 4.071 4.320 -0.001 0.000 0.209 87 K C 2.035 178.437 176.600 -0.331 0.000 1.048 87 K CA 1.719 57.830 56.287 -0.294 0.000 0.930 87 K CB -0.032 32.356 32.500 -0.187 0.000 0.714 87 K HN 0.182 nan 8.250 nan 0.000 0.438 88 E N 0.503 120.669 120.200 -0.057 0.000 2.274 88 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 88 E C 1.803 178.452 176.600 0.082 0.000 0.996 88 E CA 0.976 57.454 56.400 0.130 0.000 0.840 88 E CB 0.017 29.794 29.700 0.129 0.000 0.772 88 E HN 0.149 nan 8.360 nan 0.000 0.491 89 R N -0.319 120.179 120.500 -0.003 0.000 2.090 89 R HA 0.083 4.422 4.340 -0.001 0.000 0.228 89 R C 2.004 178.315 176.300 0.019 0.000 1.110 89 R CA 1.106 57.212 56.100 0.009 0.000 0.973 89 R CB -0.361 29.928 30.300 -0.019 0.000 0.869 89 R HN 0.276 nan 8.270 nan 0.000 0.440 90 L N -0.735 120.445 121.223 -0.072 0.000 2.131 90 L HA -0.080 4.260 4.340 -0.001 0.000 0.206 90 L C 1.875 178.832 176.870 0.146 0.000 1.087 90 L CA 0.769 55.586 54.840 -0.039 0.000 0.767 90 L CB -0.522 41.354 42.059 -0.305 0.000 0.917 90 L HN 0.157 nan 8.230 nan 0.000 0.441 91 Y N 0.416 120.773 120.300 0.095 0.000 2.081 91 Y HA -0.294 4.255 4.550 -0.001 0.000 0.280 91 Y C 2.699 178.642 175.900 0.072 0.000 1.163 91 Y CA 0.985 59.133 58.100 0.081 0.000 1.135 91 Y CB -1.208 37.275 38.460 0.038 0.000 0.970 91 Y HN 0.135 nan 8.280 nan 0.000 0.498 92 A N -0.306 122.652 122.820 0.230 0.000 2.076 92 A HA -0.066 4.253 4.320 -0.001 0.000 0.220 92 A C 2.241 179.896 177.584 0.118 0.000 1.160 92 A CA 1.763 53.883 52.037 0.137 0.000 0.653 92 A CB -0.997 18.063 19.000 0.099 0.000 0.801 92 A HN 0.383 nan 8.150 nan 0.000 0.455 93 A N -2.307 120.612 122.820 0.166 0.000 2.308 93 A HA 0.460 4.779 4.320 -0.001 0.000 0.217 93 A C 1.551 179.167 177.584 0.054 0.000 1.216 93 A CA 1.031 53.164 52.037 0.160 0.000 0.864 93 A CB -0.549 18.614 19.000 0.272 0.000 0.902 93 A HN 1.833 nan 8.150 nan 0.000 0.499 94 G N -1.624 107.203 108.800 0.045 0.000 2.134 94 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.209 94 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.209 94 G C -0.172 174.590 174.900 -0.231 0.000 0.993 94 G CA -0.157 44.881 45.100 -0.104 0.000 0.669 94 G HN 0.282 nan 8.290 nan 0.000 0.519 95 F N 1.972 121.958 119.950 0.061 0.000 2.399 95 F HA 0.549 5.075 4.527 -0.001 0.000 0.334 95 F C 0.854 176.726 175.800 0.120 0.000 1.097 95 F CA -0.281 57.742 58.000 0.038 0.000 1.076 95 F CB 1.175 40.137 39.000 -0.064 0.000 1.162 95 F HN 0.244 nan 8.300 nan 0.000 0.495 96 D N -0.046 120.508 120.400 0.256 0.000 2.529 96 D HA 0.163 4.803 4.640 -0.001 0.000 0.273 96 D C 0.367 176.802 176.300 0.224 0.000 1.197 96 D CA -0.491 53.660 54.000 0.253 0.000 1.070 96 D CB 0.393 41.279 40.800 0.142 0.000 1.134 96 D HN 0.312 nan 8.370 nan 0.000 0.590 97 D N -0.617 119.914 120.400 0.218 0.000 2.144 97 D HA -0.040 4.599 4.640 -0.001 0.000 0.199 97 D C 2.123 178.454 176.300 0.052 0.000 0.984 97 D CA 1.769 55.852 54.000 0.138 0.000 0.834 97 D CB -0.674 40.200 40.800 0.124 0.000 0.955 97 D HN 0.646 nan 8.370 nan 0.000 0.465 98 G N 0.532 109.370 108.800 0.063 0.000 2.422 98 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 98 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 98 G C 1.513 176.434 174.900 0.035 0.000 1.146 98 G CA 0.473 45.601 45.100 0.047 0.000 0.769 98 G HN 0.297 nan 8.290 nan 0.000 0.547 99 E N -0.245 119.988 120.200 0.056 0.000 2.158 99 E HA 0.078 4.427 4.350 -0.001 0.000 0.191 99 E C 2.407 178.887 176.600 -0.199 0.000 0.982 99 E CA 0.104 56.522 56.400 0.030 0.000 0.823 99 E CB -0.002 29.828 29.700 0.217 0.000 0.766 99 E HN 0.446 nan 8.360 nan 0.000 0.468 100 I N 1.172 121.636 120.570 -0.176 0.000 2.315 100 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 100 I C 2.426 178.378 176.117 -0.274 0.000 1.117 100 I CA 0.899 62.019 61.300 -0.301 0.000 1.404 100 I CB 0.059 37.892 38.000 -0.279 0.000 1.071 100 I HN 0.020 nan 8.210 nan 0.000 0.419 101 E N 1.446 121.541 120.200 -0.176 0.000 2.110 101 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 101 E C 2.018 178.523 176.600 -0.158 0.000 0.988 101 E CA 1.517 57.823 56.400 -0.158 0.000 0.804 101 E CB -0.002 29.650 29.700 -0.081 0.000 0.745 101 E HN 0.291 nan 8.360 nan 0.000 0.458 102 K N -0.531 119.787 120.400 -0.137 0.000 2.057 102 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 102 K C 2.096 178.542 176.600 -0.258 0.000 1.050 102 K CA 1.379 57.617 56.287 -0.081 0.000 0.935 102 K CB -0.104 32.462 32.500 0.110 0.000 0.715 102 K HN 0.018 nan 8.250 nan 0.000 0.439 103 V N 1.304 120.873 119.914 -0.576 0.000 2.295 103 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 103 V C 2.378 178.285 176.094 -0.313 0.000 1.049 103 V CA 1.883 63.815 62.300 -0.613 0.000 1.024 103 V CB -0.555 30.816 31.823 -0.754 0.000 0.648 103 V HN 0.317 nan 8.190 nan 0.000 0.447 104 R N 0.359 120.662 120.500 -0.328 0.000 2.143 104 R HA -0.252 4.088 4.340 -0.001 0.000 0.239 104 R C 2.533 178.605 176.300 -0.380 0.000 1.126 104 R CA 2.303 58.163 56.100 -0.401 0.000 0.927 104 R CB -0.404 29.592 30.300 -0.507 0.000 0.860 104 R HN 0.394 nan 8.270 nan 0.000 0.433 105 R N -0.523 119.822 120.500 -0.257 0.000 2.153 105 R HA -0.188 4.151 4.340 -0.001 0.000 0.252 105 R C 2.249 178.598 176.300 0.082 0.000 1.158 105 R CA 1.949 58.015 56.100 -0.057 0.000 0.975 105 R CB -0.438 29.866 30.300 0.008 0.000 0.871 105 R HN 0.207 nan 8.270 nan 0.000 0.450 106 V N 1.004 120.966 119.914 0.079 0.000 2.346 106 V HA -0.171 3.948 4.120 -0.001 0.000 0.244 106 V C 2.276 178.544 176.094 0.289 0.000 1.037 106 V CA 1.413 63.826 62.300 0.189 0.000 1.029 106 V CB -0.343 31.635 31.823 0.258 0.000 0.663 106 V HN 0.254 nan 8.190 nan 0.000 0.454 107 L N -1.200 120.146 121.223 0.205 0.000 2.043 107 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 107 L C 2.587 179.703 176.870 0.409 0.000 1.075 107 L CA 1.841 56.839 54.840 0.263 0.000 0.752 107 L CB -0.747 41.415 42.059 0.172 0.000 0.891 107 L HN 0.309 nan 8.230 nan 0.000 0.432 108 Y N -0.206 120.180 120.300 0.145 0.000 2.263 108 Y HA -0.105 4.445 4.550 -0.001 0.000 0.292 108 Y C 2.603 178.719 175.900 0.359 0.000 1.130 108 Y CA 0.361 58.565 58.100 0.173 0.000 1.179 108 Y CB -1.120 37.376 38.460 0.060 0.000 0.998 108 Y HN 0.108 nan 8.280 nan 0.000 0.532 109 A N -0.017 123.097 122.820 0.489 0.000 1.865 109 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 109 A C 2.090 179.833 177.584 0.264 0.000 1.191 109 A CA 1.873 54.104 52.037 0.323 0.000 0.623 109 A CB -1.331 17.680 19.000 0.019 0.000 0.826 109 A HN 0.324 nan 8.150 nan 0.000 0.444 110 F N 0.733 120.792 119.950 0.182 0.000 2.102 110 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 110 F C 2.354 178.292 175.800 0.230 0.000 1.105 110 F CA 1.593 59.616 58.000 0.039 0.000 1.239 110 F CB -0.685 38.179 39.000 -0.226 0.000 0.991 110 F HN 0.205 nan 8.300 nan 0.000 0.474 111 N N -0.516 118.409 118.700 0.374 0.000 2.094 111 N HA -0.277 4.463 4.740 -0.001 0.000 0.191 111 N C 1.793 177.479 175.510 0.292 0.000 1.023 111 N CA 1.583 54.792 53.050 0.264 0.000 0.857 111 N CB -1.042 37.540 38.487 0.158 0.000 1.013 111 N HN 0.322 nan 8.380 nan 0.000 0.426 112 Y N 1.151 121.600 120.300 0.248 0.000 2.089 112 Y HA -0.086 4.464 4.550 -0.001 0.000 0.282 112 Y C 2.447 178.468 175.900 0.202 0.000 1.139 112 Y CA 2.015 60.255 58.100 0.233 0.000 1.123 112 Y CB -0.839 37.834 38.460 0.354 0.000 0.980 112 Y HN 0.035 nan 8.280 nan 0.000 0.493 113 G N -0.155 108.797 108.800 0.253 0.000 2.394 113 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.215 113 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.215 113 G C 1.580 176.570 174.900 0.150 0.000 1.165 113 G CA 0.834 45.963 45.100 0.048 0.000 0.784 113 G HN 0.357 nan 8.290 nan 0.000 0.535 114 N N 1.321 120.331 118.700 0.517 0.000 2.049 114 N HA -0.126 4.613 4.740 -0.001 0.000 0.198 114 N C -0.254 175.402 175.510 0.244 0.000 1.030 114 N CA 1.953 55.287 53.050 0.474 0.000 0.870 114 N CB -1.129 37.592 38.487 0.388 0.000 1.045 114 N HN 0.276 nan 8.380 nan 0.000 0.434 115 P HA -0.061 nan 4.420 nan 0.000 0.223 115 P C 1.007 178.300 177.300 -0.013 0.000 1.151 115 P CA 1.316 64.443 63.100 0.045 0.000 0.787 115 P CB 0.051 31.753 31.700 0.003 0.000 0.788 116 K N -1.008 119.324 120.400 -0.114 0.000 2.062 116 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 116 K C 2.222 178.743 176.600 -0.131 0.000 1.051 116 K CA 1.245 57.411 56.287 -0.201 0.000 0.941 116 K CB -0.535 31.719 32.500 -0.410 0.000 0.719 116 K HN 0.088 nan 8.250 nan 0.000 0.440 117 Y N 0.974 121.249 120.300 -0.040 0.000 2.274 117 Y HA -0.177 4.373 4.550 -0.001 0.000 0.290 117 Y C 2.060 177.983 175.900 0.037 0.000 1.145 117 Y CA 0.580 58.671 58.100 -0.016 0.000 1.203 117 Y CB -0.376 38.089 38.460 0.009 0.000 0.984 117 Y HN 0.023 nan 8.280 nan 0.000 0.533 118 L N -0.524 120.823 121.223 0.206 0.000 2.056 118 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 118 L C 1.974 178.902 176.870 0.095 0.000 1.078 118 L CA 1.597 56.522 54.840 0.142 0.000 0.749 118 L CB -0.807 41.317 42.059 0.109 0.000 0.901 118 L HN 0.164 nan 8.230 nan 0.000 0.433 119 L N -1.246 120.018 121.223 0.068 0.000 2.056 119 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 119 L C 2.424 179.335 176.870 0.069 0.000 1.078 119 L CA 1.050 55.922 54.840 0.054 0.000 0.749 119 L CB -0.665 41.414 42.059 0.032 0.000 0.901 119 L HN 0.373 nan 8.230 nan 0.000 0.433 120 L N -0.264 121.013 121.223 0.092 0.000 2.027 120 L HA -0.188 4.151 4.340 -0.001 0.000 0.206 120 L C 2.308 179.252 176.870 0.123 0.000 1.074 120 L CA 1.849 56.764 54.840 0.126 0.000 0.745 120 L CB -0.439 41.738 42.059 0.197 0.000 0.898 120 L HN 0.075 nan 8.230 nan 0.000 0.433 121 I N -0.583 120.064 120.570 0.128 0.000 2.394 121 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 121 I C 2.269 178.435 176.117 0.082 0.000 1.136 121 I CA 1.347 62.709 61.300 0.104 0.000 1.425 121 I CB -1.757 36.304 38.000 0.102 0.000 1.079 121 I HN 0.317 nan 8.210 nan 0.000 0.425 122 T N 1.495 116.091 114.554 0.070 0.000 2.708 122 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 122 T C 2.147 176.875 174.700 0.047 0.000 1.037 122 T CA 1.510 63.638 62.100 0.046 0.000 1.146 122 T CB -0.260 68.630 68.868 0.036 0.000 0.865 122 T HN 0.436 nan 8.240 nan 0.000 0.435 123 A N 1.516 124.366 122.820 0.050 0.000 1.883 123 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 123 A C 2.324 179.939 177.584 0.052 0.000 1.186 123 A CA 1.318 53.378 52.037 0.040 0.000 0.624 123 A CB -0.926 18.091 19.000 0.028 0.000 0.822 123 A HN 0.481 nan 8.150 nan 0.000 0.444 124 L N -0.993 120.277 121.223 0.078 0.000 2.083 124 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 124 L C 2.900 179.827 176.870 0.096 0.000 1.083 124 L CA 1.503 56.413 54.840 0.118 0.000 0.752 124 L CB -0.607 41.557 42.059 0.176 0.000 0.899 124 L HN 0.490 nan 8.230 nan 0.000 0.433 125 S N -0.522 115.221 115.700 0.072 0.000 2.345 125 S HA -0.159 4.310 4.470 -0.001 0.000 0.220 125 S C 1.940 176.572 174.600 0.054 0.000 1.031 125 S CA 1.130 59.365 58.200 0.059 0.000 0.996 125 S CB -0.034 63.199 63.200 0.056 0.000 0.882 125 S HN 0.346 nan 8.310 nan 0.000 0.445 126 E N 1.738 121.966 120.200 0.046 0.000 2.051 126 E HA -0.056 4.294 4.350 -0.001 0.000 0.192 126 E C 1.551 178.170 176.600 0.031 0.000 0.991 126 E CA 0.860 57.283 56.400 0.038 0.000 0.799 126 E CB -0.858 28.859 29.700 0.029 0.000 0.748 126 E HN 0.684 nan 8.360 nan 0.000 0.449 132 P HA 0.209 nan 4.420 nan 0.000 0.275 132 P C -1.232 176.062 177.300 -0.009 0.000 1.227 132 P CA -0.420 62.676 63.100 -0.007 0.000 0.781 132 P CB 0.926 32.620 31.700 -0.010 0.000 0.906 133 V N 2.636 122.539 119.914 -0.018 0.000 2.577 133 V HA 0.708 4.827 4.120 -0.001 0.000 0.303 133 V C 0.636 176.702 176.094 -0.047 0.000 1.042 133 V CA 0.261 62.546 62.300 -0.024 0.000 0.872 133 V CB 0.946 32.760 31.823 -0.014 0.000 0.998 133 V HN 1.023 nan 8.190 nan 0.000 0.423 134 G N 3.404 112.164 108.800 -0.067 0.000 2.645 134 G HA2 0.302 4.262 3.960 -0.001 0.000 0.246 134 G HA3 0.302 4.262 3.960 -0.001 0.000 0.246 134 G C 0.805 175.647 174.900 -0.096 0.000 1.322 134 G CA 0.031 45.068 45.100 -0.105 0.000 0.898 134 G HN 2.466 nan 8.290 nan 0.000 0.573 135 G N -1.852 106.884 108.800 -0.107 0.000 2.225 135 G HA2 0.326 4.286 3.960 -0.001 0.000 0.264 135 G HA3 0.326 4.286 3.960 -0.001 0.000 0.264 135 G C 0.739 175.586 174.900 -0.088 0.000 1.060 135 G CA 1.133 46.181 45.100 -0.086 0.000 0.833 135 G HN 2.518 nan 8.290 nan 0.000 0.498 136 A N -0.620 122.127 122.820 -0.122 0.000 2.256 136 A HA 0.768 5.088 4.320 -0.001 0.000 0.318 136 A C 0.440 177.968 177.584 -0.094 0.000 1.103 136 A CA -0.550 51.422 52.037 -0.109 0.000 0.860 136 A CB 0.639 19.552 19.000 -0.144 0.000 1.182 136 A HN 0.286 nan 8.150 nan 0.000 0.501 137 E N 0.618 120.780 120.200 -0.063 0.000 2.180 137 E HA 0.394 4.743 4.350 -0.001 0.000 0.283 137 E C -1.053 175.522 176.600 -0.041 0.000 1.061 137 E CA 0.100 56.474 56.400 -0.044 0.000 0.861 137 E CB 0.927 30.613 29.700 -0.023 0.000 1.056 137 E HN 0.290 nan 8.360 nan 0.000 0.407 138 V N 2.024 121.912 119.914 -0.043 0.000 2.638 138 V HA 0.175 4.295 4.120 -0.001 0.000 0.306 138 V C 0.328 176.422 176.094 0.001 0.000 1.052 138 V CA -1.132 61.155 62.300 -0.022 0.000 0.885 138 V CB 1.947 33.727 31.823 -0.073 0.000 0.999 138 V HN 0.712 nan 8.190 nan 0.000 0.424 139 S N 2.665 118.380 115.700 0.026 0.000 2.552 139 S HA 0.036 4.506 4.470 -0.001 0.000 0.289 139 S C 1.590 176.201 174.600 0.018 0.000 1.304 139 S CA 0.232 58.445 58.200 0.021 0.000 1.063 139 S CB 1.049 64.267 63.200 0.029 0.000 0.848 139 S HN 1.402 nan 8.310 nan 0.000 0.499 140 S N 2.423 118.128 115.700 0.009 0.000 2.392 140 S HA -0.269 4.201 4.470 -0.001 0.000 0.232 140 S C 1.408 176.015 174.600 0.011 0.000 1.041 140 S CA 1.618 59.822 58.200 0.005 0.000 1.026 140 S CB -0.887 62.314 63.200 0.002 0.000 0.845 140 S HN 0.845 nan 8.310 nan 0.000 0.465 141 E N 1.365 121.575 120.200 0.016 0.000 2.085 141 E HA 0.017 4.366 4.350 -0.001 0.000 0.194 141 E C 1.906 178.524 176.600 0.030 0.000 0.994 141 E CA 1.381 57.793 56.400 0.020 0.000 0.801 141 E CB -0.369 29.343 29.700 0.018 0.000 0.743 141 E HN 0.603 nan 8.360 nan 0.000 0.453 142 L N -0.222 121.029 121.223 0.045 0.000 2.509 142 L HA 0.111 4.451 4.340 -0.001 0.000 0.222 142 L C 1.719 178.634 176.870 0.074 0.000 1.123 142 L CA 0.246 55.133 54.840 0.078 0.000 0.856 142 L CB 0.043 42.181 42.059 0.132 0.000 0.985 142 L HN -0.014 nan 8.230 nan 0.000 0.456 143 R N 0.536 121.057 120.500 0.034 0.000 2.297 143 R HA 0.204 4.543 4.340 -0.001 0.000 0.197 143 R C 0.871 177.175 176.300 0.006 0.000 0.943 143 R CA 0.064 56.169 56.100 0.009 0.000 1.038 143 R CB 0.070 30.362 30.300 -0.014 0.000 0.957 143 R HN 0.133 nan 8.270 nan 0.000 0.484 144 A N 2.236 125.065 122.820 0.015 0.000 2.484 144 A HA 0.164 4.484 4.320 -0.001 0.000 0.268 144 A C 0.653 178.245 177.584 0.013 0.000 1.114 144 A CA -0.224 51.819 52.037 0.011 0.000 0.780 144 A CB 0.165 19.173 19.000 0.013 0.000 1.061 144 A HN 0.334 nan 8.150 nan 0.000 0.505 145 S N 2.985 118.688 115.700 0.005 0.000 2.587 145 S HA 0.459 4.928 4.470 -0.001 0.000 0.260 145 S C 0.338 174.946 174.600 0.013 0.000 1.353 145 S CA 0.125 58.328 58.200 0.005 0.000 0.995 145 S CB 0.121 63.319 63.200 -0.004 0.000 0.912 145 S HN 1.164 nan 8.310 nan 0.000 0.568 146 I N -2.194 118.385 120.570 0.016 0.000 2.822 146 I HA 0.649 4.818 4.170 -0.001 0.000 0.312 146 I C -2.565 173.563 176.117 0.018 0.000 1.011 146 I CA -3.159 58.154 61.300 0.022 0.000 1.105 146 I CB 1.308 39.328 38.000 0.034 0.000 1.291 146 I HN 0.408 nan 8.210 nan 0.000 0.474 147 P HA 0.141 nan 4.420 nan 0.000 0.271 147 P C -1.074 176.232 177.300 0.009 0.000 1.216 147 P CA -0.144 62.964 63.100 0.013 0.000 0.771 147 P CB 0.900 32.608 31.700 0.013 0.000 0.864 148 K N 1.296 121.702 120.400 0.010 0.000 2.154 148 K HA 0.515 4.835 4.320 -0.001 0.000 0.264 148 K C 0.405 177.005 176.600 0.001 0.000 1.008 148 K CA 0.554 56.845 56.287 0.007 0.000 0.937 148 K CB 0.240 32.755 32.500 0.024 0.000 1.002 148 K HN 0.860 nan 8.250 nan 0.000 0.469 149 G N 1.301 110.089 108.800 -0.019 0.000 2.663 149 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.686 149 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.686 149 G C -1.502 173.360 174.900 -0.064 0.000 1.288 149 G CA -0.914 44.193 45.100 0.012 0.000 0.836 149 G HN 0.718 nan 8.290 nan 0.000 0.584 150 H N 1.845 120.883 119.070 -0.053 0.000 2.683 150 H HA 0.504 5.059 4.556 -0.001 0.000 0.339 150 H C -0.941 174.318 175.328 -0.114 0.000 1.081 150 H CA 0.082 56.068 56.048 -0.105 0.000 1.432 150 H CB 0.654 30.352 29.762 -0.107 0.000 1.462 150 H HN 0.619 nan 8.280 nan 0.000 0.557 151 P HA 0.109 nan 4.420 nan 0.000 0.275 151 P C -0.510 176.776 177.300 -0.023 0.000 1.270 151 P CA -0.542 62.513 63.100 -0.076 0.000 0.791 151 P CB 1.123 32.743 31.700 -0.133 0.000 1.089 152 K N -0.376 120.054 120.400 0.050 0.000 2.154 152 K HA 0.480 4.799 4.320 -0.001 0.000 0.264 152 K C 0.638 177.341 176.600 0.171 0.000 1.008 152 K CA 0.273 56.608 56.287 0.079 0.000 0.937 152 K CB 0.104 32.647 32.500 0.072 0.000 1.002 152 K HN 0.900 nan 8.250 nan 0.000 0.469 156 P HA 0.120 nan 4.420 nan 0.000 0.229 156 P C -0.013 177.082 177.300 -0.342 0.000 1.160 156 P CA 0.308 63.075 63.100 -0.555 0.000 0.777 156 P CB 1.049 32.505 31.700 -0.405 0.000 0.814 157 L N -0.475 120.674 121.223 -0.122 0.000 2.614 157 L HA 0.340 4.680 4.340 -0.001 0.000 0.264 157 L C -1.084 175.805 176.870 0.032 0.000 0.940 157 L CA -0.780 54.053 54.840 -0.011 0.000 0.903 157 L CB 1.577 43.633 42.059 -0.004 0.000 1.306 157 L HN -0.292 nan 8.230 nan 0.000 0.410 158 L N 6.229 127.500 121.223 0.080 0.000 2.371 158 L HA 0.505 4.845 4.340 -0.001 0.000 0.272 158 L C -1.760 175.161 176.870 0.085 0.000 1.124 158 L CA -1.594 53.294 54.840 0.080 0.000 0.816 158 L CB 0.573 42.678 42.059 0.076 0.000 1.129 158 L HN 0.497 nan 8.230 nan 0.000 0.448 159 P HA 0.192 nan 4.420 nan 0.000 0.276 159 P C -1.130 176.197 177.300 0.046 0.000 1.243 159 P CA 0.040 63.159 63.100 0.032 0.000 0.768 159 P CB 0.672 32.359 31.700 -0.022 0.000 0.856 160 L N 3.683 124.939 121.223 0.055 0.000 2.349 160 L HA 0.353 4.693 4.340 -0.001 0.000 0.278 160 L C 0.289 177.177 176.870 0.031 0.000 0.996 160 L CA -1.363 53.514 54.840 0.061 0.000 0.825 160 L CB 2.243 44.362 42.059 0.100 0.000 1.243 160 L HN 0.090 nan 8.230 nan 0.000 0.412 161 V N 1.901 121.823 119.914 0.013 0.000 2.655 161 V HA -0.010 4.110 4.120 -0.001 0.000 0.300 161 V C 0.128 176.236 176.094 0.023 0.000 1.044 161 V CA 0.091 62.393 62.300 0.004 0.000 1.095 161 V CB 1.261 33.080 31.823 -0.007 0.000 0.952 161 V HN 0.652 nan 8.190 nan 0.000 0.485 162 D N 3.955 124.368 120.400 0.022 0.000 2.359 162 D HA 0.404 5.043 4.640 -0.001 0.000 0.230 162 D C 0.843 177.163 176.300 0.033 0.000 1.118 162 D CA 0.082 54.104 54.000 0.037 0.000 0.844 162 D CB 1.761 42.575 40.800 0.023 0.000 1.059 162 D HN 0.544 nan 8.370 nan 0.000 0.493 163 A N 3.114 125.976 122.820 0.070 0.000 1.940 163 A HA -0.205 4.115 4.320 -0.001 0.000 0.219 163 A C 2.027 179.637 177.584 0.044 0.000 1.176 163 A CA 2.311 54.395 52.037 0.078 0.000 0.631 163 A CB -0.909 18.175 19.000 0.141 0.000 0.814 163 A HN 0.692 nan 8.150 nan 0.000 0.446 164 T N -2.685 111.859 114.554 -0.017 0.000 2.881 164 T HA -0.057 4.293 4.350 -0.001 0.000 0.270 164 T C 1.586 176.239 174.700 -0.077 0.000 1.068 164 T CA 1.679 63.705 62.100 -0.123 0.000 1.131 164 T CB -0.153 68.508 68.868 -0.344 0.000 0.871 164 T HN 0.520 nan 8.240 nan 0.000 0.479 165 K N 0.656 121.026 120.400 -0.049 0.000 2.353 165 K HA 0.528 4.848 4.320 -0.001 0.000 0.195 165 K C 0.908 177.496 176.600 -0.020 0.000 1.031 165 K CA -0.097 56.168 56.287 -0.036 0.000 1.079 165 K CB 0.450 32.930 32.500 -0.033 0.000 0.857 165 K HN 0.443 nan 8.250 nan 0.000 0.535 166 A N 1.435 124.249 122.820 -0.009 0.000 2.313 166 A HA 0.272 4.591 4.320 -0.001 0.000 0.261 166 A C 0.334 177.917 177.584 -0.002 0.000 1.090 166 A CA -0.426 51.609 52.037 -0.003 0.000 0.807 166 A CB 0.347 19.350 19.000 0.006 0.000 1.055 166 A HN 0.269 nan 8.150 nan 0.000 0.492 167 S N 0.441 116.140 115.700 -0.003 0.000 2.576 167 S HA 0.117 4.587 4.470 -0.001 0.000 0.272 167 S C 1.163 175.765 174.600 0.003 0.000 1.352 167 S CA 0.301 58.501 58.200 -0.001 0.000 1.021 167 S CB 0.356 63.555 63.200 -0.002 0.000 0.887 167 S HN 0.691 nan 8.310 nan 0.000 0.542 168 T N 0.927 115.483 114.554 0.003 0.000 2.680 168 T HA -0.239 4.110 4.350 -0.001 0.000 0.268 168 T C 1.688 176.390 174.700 0.004 0.000 1.033 168 T CA 2.091 64.194 62.100 0.005 0.000 1.152 168 T CB -0.605 68.264 68.868 0.003 0.000 0.859 168 T HN 0.860 nan 8.240 nan 0.000 0.452 169 E N 0.149 120.351 120.200 0.004 0.000 2.017 169 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 169 E C 2.256 178.859 176.600 0.006 0.000 0.997 169 E CA 1.443 57.846 56.400 0.005 0.000 0.804 169 E CB -0.180 29.524 29.700 0.007 0.000 0.757 169 E HN 0.310 nan 8.360 nan 0.000 0.448 170 V N 1.243 121.162 119.914 0.008 0.000 2.343 170 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 170 V C 2.520 178.620 176.094 0.010 0.000 1.051 170 V CA 2.073 64.379 62.300 0.010 0.000 1.036 170 V CB -0.586 31.242 31.823 0.009 0.000 0.654 170 V HN 0.341 nan 8.190 nan 0.000 0.451 171 Q N -0.128 119.680 119.800 0.013 0.000 2.084 171 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 171 Q C 2.372 178.379 176.000 0.011 0.000 0.978 171 Q CA 1.715 57.531 55.803 0.020 0.000 0.844 171 Q CB -0.497 28.256 28.738 0.024 0.000 0.898 171 Q HN 0.733 nan 8.270 nan 0.000 0.426 172 G N 0.683 109.484 108.800 0.002 0.000 2.404 172 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.215 172 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.215 172 G C 1.390 176.273 174.900 -0.028 0.000 1.174 172 G CA 0.372 45.466 45.100 -0.010 0.000 0.780 172 G HN 0.170 nan 8.290 nan 0.000 0.537 173 L N -0.142 121.065 121.223 -0.027 0.000 2.083 173 L HA 0.025 4.364 4.340 -0.001 0.000 0.209 173 L C 2.845 179.670 176.870 -0.076 0.000 1.083 173 L CA 0.534 55.345 54.840 -0.048 0.000 0.752 173 L CB -0.274 41.770 42.059 -0.024 0.000 0.899 173 L HN 0.185 nan 8.230 nan 0.000 0.433 174 L N -0.547 120.650 121.223 -0.044 0.000 2.131 174 L HA -0.162 4.177 4.340 -0.001 0.000 0.206 174 L C 2.605 179.444 176.870 -0.052 0.000 1.087 174 L CA 0.734 55.547 54.840 -0.044 0.000 0.767 174 L CB -0.336 41.727 42.059 0.006 0.000 0.917 174 L HN 0.153 nan 8.230 nan 0.000 0.441 175 K N 0.676 121.058 120.400 -0.030 0.000 2.057 175 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 175 K C 2.183 178.737 176.600 -0.077 0.000 1.049 175 K CA 1.440 57.712 56.287 -0.025 0.000 0.931 175 K CB -0.074 32.425 32.500 -0.001 0.000 0.714 175 K HN 0.039 nan 8.250 nan 0.000 0.440 176 R N -0.295 120.143 120.500 -0.103 0.000 2.080 176 R HA -0.113 4.227 4.340 -0.001 0.000 0.236 176 R C 2.310 178.477 176.300 -0.220 0.000 1.137 176 R CA 1.594 57.605 56.100 -0.148 0.000 0.943 176 R CB -0.805 29.416 30.300 -0.132 0.000 0.846 176 R HN 0.147 nan 8.270 nan 0.000 0.431 177 V N 0.789 120.544 119.914 -0.265 0.000 2.490 177 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 177 V C 2.138 178.090 176.094 -0.237 0.000 1.061 177 V CA 1.983 64.045 62.300 -0.396 0.000 1.064 177 V CB -0.269 31.098 31.823 -0.760 0.000 0.670 177 V HN 0.447 nan 8.190 nan 0.000 0.461 178 A N -0.531 122.208 122.820 -0.136 0.000 1.873 178 A HA -0.199 4.121 4.320 -0.001 0.000 0.215 178 A C 1.952 179.496 177.584 -0.066 0.000 1.186 178 A CA 1.852 53.895 52.037 0.010 0.000 0.616 178 A CB -0.720 18.324 19.000 0.073 0.000 0.823 178 A HN 0.578 nan 8.150 nan 0.000 0.442 179 D N -0.414 119.894 120.400 -0.155 0.000 2.178 179 D HA -0.117 4.523 4.640 -0.001 0.000 0.201 179 D C 1.763 177.704 176.300 -0.599 0.000 0.980 179 D CA 0.850 54.668 54.000 -0.304 0.000 0.842 179 D CB -0.377 40.279 40.800 -0.238 0.000 0.948 179 D HN 0.292 nan 8.370 nan 0.000 0.472 180 L N 0.350 121.276 121.223 -0.495 0.000 2.043 180 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 180 L C 1.555 178.003 176.870 -0.702 0.000 1.075 180 L CA 1.940 56.413 54.840 -0.610 0.000 0.752 180 L CB -0.432 41.268 42.059 -0.598 0.000 0.891 180 L HN 0.143 nan 8.230 nan 0.000 0.432 181 H N -2.969 115.781 119.070 -0.534 0.000 2.539 181 H HA 0.144 4.699 4.556 -0.001 0.000 0.269 181 H C -0.530 174.597 175.328 -0.335 0.000 0.980 181 H CA 0.091 55.795 56.048 -0.573 0.000 1.152 181 H CB -0.128 28.962 29.762 -1.119 0.000 1.407 181 H HN 0.188 nan 8.280 nan 0.000 0.564 182 Y N 0.344 120.565 120.300 -0.131 0.000 2.983 182 Y HA -0.324 4.226 4.550 -0.001 0.000 0.185 182 Y C -0.042 175.962 175.900 0.173 0.000 1.476 182 Y CA 0.354 58.463 58.100 0.016 0.000 0.866 182 Y CB -2.436 36.043 38.460 0.031 0.000 1.331 182 Y HN 0.521 nan 8.280 nan 0.000 0.403 183 H N -0.030 119.154 119.070 0.189 0.000 2.651 183 H HA 0.300 4.856 4.556 -0.001 0.000 0.353 183 H C 1.234 176.681 175.328 0.199 0.000 1.178 183 H CA -0.540 55.647 56.048 0.233 0.000 1.224 183 H CB 0.953 30.811 29.762 0.161 0.000 1.702 183 H HN 0.532 nan 8.280 nan 0.000 0.550 184 H N 0.339 119.533 119.070 0.206 0.000 2.551 184 H HA 0.256 4.812 4.556 -0.001 0.000 0.266 184 H C 0.370 175.754 175.328 0.094 0.000 0.964 184 H CA 0.546 56.611 56.048 0.029 0.000 1.180 184 H CB 0.611 30.182 29.762 -0.317 0.000 1.408 184 H HN 0.634 nan 8.280 nan 0.000 0.563 185 G N 0.906 109.566 108.800 -0.233 0.000 2.489 185 G HA2 0.325 4.285 3.960 -0.001 0.000 0.291 185 G HA3 0.325 4.285 3.960 -0.001 0.000 0.291 185 G C -3.373 171.605 174.900 0.129 0.000 1.487 185 G CA -1.180 43.907 45.100 -0.021 0.000 0.795 185 G HN -0.027 nan 8.290 nan 0.000 0.513 186 P HA 0.481 nan 4.420 nan 0.000 0.278 186 P C 0.263 177.665 177.300 0.171 0.000 1.238 186 P CA 0.037 63.243 63.100 0.177 0.000 0.794 186 P CB 1.512 33.264 31.700 0.087 0.000 0.955 187 A N 2.691 125.763 122.820 0.419 0.000 2.466 187 A HA 0.144 4.464 4.320 -0.001 0.000 0.238 187 A C 1.717 179.269 177.584 -0.054 0.000 1.074 187 A CA 0.124 52.325 52.037 0.273 0.000 0.774 187 A CB -0.620 18.340 19.000 -0.066 0.000 1.015 187 A HN 0.551 nan 8.150 nan 0.000 0.498 188 S N 0.915 116.561 115.700 -0.090 0.000 2.383 188 S HA -0.190 4.280 4.470 -0.001 0.000 0.229 188 S C 1.276 175.558 174.600 -0.531 0.000 1.030 188 S CA 2.019 60.112 58.200 -0.179 0.000 1.002 188 S CB -0.554 62.632 63.200 -0.024 0.000 0.829 188 S HN 0.837 nan 8.310 nan 0.000 0.467 189 D N 1.061 120.796 120.400 -1.109 0.000 2.149 189 D HA -0.125 4.515 4.640 -0.001 0.000 0.194 189 D C 1.347 177.124 176.300 -0.873 0.000 1.001 189 D CA 1.266 54.229 54.000 -1.729 0.000 0.849 189 D CB -0.328 39.505 40.800 -1.612 0.000 0.939 189 D HN 0.416 nan 8.370 nan 0.000 0.449 190 F N 0.511 120.261 119.950 -0.334 0.000 2.335 190 F HA 0.102 4.629 4.527 -0.001 0.000 0.296 190 F C 2.405 178.145 175.800 -0.100 0.000 1.091 190 F CA 0.395 58.298 58.000 -0.162 0.000 1.399 190 F CB -0.669 38.268 39.000 -0.106 0.000 1.067 190 F HN -0.089 nan 8.300 nan 0.000 0.520 191 Q N 0.256 120.080 119.800 0.040 0.000 2.096 191 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 191 Q C 2.494 178.514 176.000 0.034 0.000 0.982 191 Q CA 1.656 57.473 55.803 0.023 0.000 0.850 191 Q CB -0.448 28.286 28.738 -0.007 0.000 0.901 191 Q HN 0.425 nan 8.270 nan 0.000 0.422 192 A N 0.631 123.467 122.820 0.027 0.000 1.898 192 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 192 A C 1.996 179.702 177.584 0.203 0.000 1.181 192 A CA 0.970 53.081 52.037 0.123 0.000 0.620 192 A CB -0.510 18.651 19.000 0.267 0.000 0.819 192 A HN 0.285 nan 8.150 nan 0.000 0.442 193 L N -0.682 120.658 121.223 0.195 0.000 2.291 193 L HA -0.072 4.267 4.340 -0.001 0.000 0.214 193 L C 2.827 179.875 176.870 0.297 0.000 1.120 193 L CA 0.606 55.644 54.840 0.330 0.000 0.799 193 L CB -0.404 41.783 42.059 0.213 0.000 0.925 193 L HN 0.410 nan 8.230 nan 0.000 0.446 194 A N 0.089 123.005 122.820 0.160 0.000 2.125 194 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 194 A C 1.995 179.588 177.584 0.015 0.000 1.156 194 A CA 1.284 53.377 52.037 0.092 0.000 0.671 194 A CB -0.521 18.513 19.000 0.056 0.000 0.794 194 A HN 0.453 nan 8.150 nan 0.000 0.459 195 N N -0.641 118.000 118.700 -0.099 0.000 2.289 195 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 195 N C -0.172 175.044 175.510 -0.490 0.000 1.016 195 N CA 0.883 53.675 53.050 -0.431 0.000 0.872 195 N CB -0.056 37.886 38.487 -0.909 0.000 0.973 195 N HN 0.716 nan 8.380 nan 0.000 0.433 196 W N 1.141 122.488 121.300 0.079 0.000 2.374 196 W HA 0.283 4.942 4.660 -0.001 0.000 0.302 196 W C -1.929 174.660 176.519 0.116 0.000 0.942 196 W CA -1.630 55.795 57.345 0.132 0.000 1.666 196 W CB 0.710 30.266 29.460 0.160 0.000 1.593 196 W HN -0.026 nan 8.180 nan 0.000 0.412 197 P HA -0.278 nan 4.420 nan 0.000 0.218 197 P C 1.857 179.265 177.300 0.180 0.000 1.154 197 P CA 2.167 65.362 63.100 0.158 0.000 0.872 197 P CB 0.371 32.129 31.700 0.097 0.000 0.790 198 K N -0.290 120.262 120.400 0.253 0.000 2.103 198 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 198 K C 1.780 178.494 176.600 0.189 0.000 1.048 198 K CA 1.368 57.806 56.287 0.253 0.000 0.930 198 K CB -0.991 31.740 32.500 0.384 0.000 0.716 198 K HN -0.092 nan 8.250 nan 0.000 0.444 199 V N 0.760 120.773 119.914 0.166 0.000 2.270 199 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 199 V C 2.192 178.302 176.094 0.028 0.000 1.043 199 V CA 1.656 63.933 62.300 -0.039 0.000 1.014 199 V CB -0.576 31.135 31.823 -0.185 0.000 0.645 199 V HN 0.351 nan 8.190 nan 0.000 0.447 200 L N -0.016 121.268 121.223 0.101 0.000 2.081 200 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 200 L C 2.422 179.306 176.870 0.023 0.000 1.080 200 L CA 2.230 57.122 54.840 0.087 0.000 0.754 200 L CB -0.766 41.355 42.059 0.102 0.000 0.893 200 L HN 0.432 nan 8.230 nan 0.000 0.433 201 Q N -0.857 118.960 119.800 0.029 0.000 2.062 201 Q HA -0.144 4.196 4.340 -0.001 0.000 0.196 201 Q C 2.341 178.336 176.000 -0.008 0.000 0.967 201 Q CA 1.666 57.469 55.803 0.001 0.000 0.832 201 Q CB -0.111 28.640 28.738 0.020 0.000 0.899 201 Q HN 0.611 nan 8.270 nan 0.000 0.442 202 I N 0.847 121.422 120.570 0.009 0.000 2.118 202 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 202 I C 2.478 178.585 176.117 -0.017 0.000 1.070 202 I CA 1.601 62.898 61.300 -0.005 0.000 1.327 202 I CB -0.557 37.437 38.000 -0.009 0.000 1.034 202 I HN 0.263 nan 8.210 nan 0.000 0.405 203 V N -2.012 117.895 119.914 -0.012 0.000 2.427 203 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 203 V C 2.263 178.355 176.094 -0.003 0.000 1.051 203 V CA 2.277 64.584 62.300 0.011 0.000 1.048 203 V CB -1.359 30.497 31.823 0.055 0.000 0.666 203 V HN 0.379 nan 8.190 nan 0.000 0.456 204 T N 0.804 115.325 114.554 -0.055 0.000 2.668 204 T HA -0.121 4.228 4.350 -0.001 0.000 0.262 204 T C 1.655 176.281 174.700 -0.122 0.000 1.045 204 T CA 1.995 64.014 62.100 -0.135 0.000 1.152 204 T CB -0.488 68.263 68.868 -0.194 0.000 0.864 204 T HN 0.575 nan 8.240 nan 0.000 0.419 205 D N 0.794 121.142 120.400 -0.088 0.000 2.162 205 D HA 0.005 4.644 4.640 -0.001 0.000 0.203 205 D C 2.168 178.434 176.300 -0.056 0.000 0.967 205 D CA 0.908 54.862 54.000 -0.077 0.000 0.840 205 D CB -0.083 40.683 40.800 -0.056 0.000 0.972 205 D HN 0.516 nan 8.370 nan 0.000 0.482 206 E N -0.331 119.847 120.200 -0.037 0.000 2.244 206 E HA 0.045 4.395 4.350 -0.001 0.000 0.196 206 E C 2.051 178.646 176.600 -0.007 0.000 0.939 206 E CA 0.086 56.474 56.400 -0.021 0.000 0.884 206 E CB 0.671 30.363 29.700 -0.013 0.000 0.850 206 E HN -0.007 nan 8.360 nan 0.000 0.481 207 V N 1.142 121.058 119.914 0.004 0.000 2.374 207 V HA -0.091 4.028 4.120 -0.001 0.000 0.241 207 V C 2.087 178.227 176.094 0.077 0.000 1.034 207 V CA 1.148 63.481 62.300 0.054 0.000 1.037 207 V CB -0.156 31.699 31.823 0.054 0.000 0.682 207 V HN 0.189 nan 8.190 nan 0.000 0.463 208 L N -0.060 121.173 121.223 0.017 0.000 2.307 208 L HA 0.134 4.474 4.340 -0.001 0.000 0.211 208 L C 2.682 179.440 176.870 -0.188 0.000 1.099 208 L CA 0.896 55.702 54.840 -0.057 0.000 0.816 208 L CB -0.679 41.350 42.059 -0.049 0.000 0.952 208 L HN 0.325 nan 8.230 nan 0.000 0.455 209 A N 1.432 124.154 122.820 -0.163 0.000 1.903 209 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 209 A C -0.211 177.279 177.584 -0.157 0.000 1.191 209 A CA 1.996 53.925 52.037 -0.181 0.000 0.638 209 A CB -1.819 17.101 19.000 -0.133 0.000 0.823 209 A HN 0.350 nan 8.150 nan 0.000 0.451 210 P HA 0.230 nan 4.420 nan 0.000 0.257 210 P C 0.558 177.790 177.300 -0.114 0.000 1.325 210 P CA 0.454 63.499 63.100 -0.092 0.000 0.850 210 P CB 0.655 32.326 31.700 -0.049 0.000 1.324 211 V N -0.882 118.924 119.914 -0.180 0.000 3.251 211 V HA 0.289 4.408 4.120 -0.001 0.000 0.239 211 V C 1.127 176.995 176.094 -0.378 0.000 1.332 211 V CA 0.434 62.600 62.300 -0.223 0.000 1.224 211 V CB -0.081 31.576 31.823 -0.277 0.000 1.004 211 V HN 0.076 nan 8.190 nan 0.000 0.464 212 A N 0.814 123.292 122.820 -0.569 0.000 2.440 212 A HA 0.514 4.833 4.320 -0.001 0.000 0.251 212 A C 1.090 178.292 177.584 -0.636 0.000 1.089 212 A CA 0.064 51.468 52.037 -1.053 0.000 0.779 212 A CB 0.042 18.427 19.000 -1.025 0.000 1.022 212 A HN 0.424 nan 8.150 nan 0.000 0.492 213 R N -0.641 119.531 120.500 -0.545 0.000 3.954 213 R HA -0.142 4.198 4.340 -0.001 0.000 0.422 213 R C 0.588 176.887 176.300 -0.001 0.000 1.091 213 R CA 1.433 57.496 56.100 -0.063 0.000 1.168 213 R CB -3.134 27.165 30.300 -0.001 0.000 1.752 213 R HN 1.213 nan 8.270 nan 0.000 0.547 214 T N -2.766 111.778 114.554 -0.018 0.000 2.860 214 T HA 0.241 4.591 4.350 -0.001 0.000 0.299 214 T C 1.423 176.171 174.700 0.079 0.000 1.045 214 T CA -0.199 61.914 62.100 0.020 0.000 1.071 214 T CB 1.543 70.409 68.868 -0.003 0.000 0.985 214 T HN 0.184 nan 8.240 nan 0.000 0.537 215 E N 0.126 120.354 120.200 0.046 0.000 2.114 215 E HA -0.268 4.082 4.350 -0.001 0.000 0.199 215 E C 2.241 178.873 176.600 0.054 0.000 1.008 215 E CA 1.616 58.042 56.400 0.044 0.000 0.810 215 E CB -0.051 29.663 29.700 0.024 0.000 0.739 215 E HN 0.712 nan 8.360 nan 0.000 0.456 216 Q N -0.491 119.342 119.800 0.055 0.000 2.020 216 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 216 Q C 2.054 178.092 176.000 0.064 0.000 0.982 216 Q CA 1.518 57.349 55.803 0.047 0.000 0.838 216 Q CB -0.232 28.527 28.738 0.035 0.000 0.899 216 Q HN 0.373 nan 8.270 nan 0.000 0.423 217 Y N 1.910 122.191 120.300 -0.032 0.000 2.114 217 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 217 Y C 1.787 177.688 175.900 0.001 0.000 1.165 217 Y CA 2.195 60.281 58.100 -0.023 0.000 1.148 217 Y CB -0.167 38.274 38.460 -0.032 0.000 0.972 217 Y HN 0.220 nan 8.280 nan 0.000 0.504 218 D N -0.235 120.253 120.400 0.146 0.000 2.097 218 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 218 D C 2.291 178.583 176.300 -0.013 0.000 0.989 218 D CA 1.527 55.569 54.000 0.070 0.000 0.827 218 D CB -0.719 40.140 40.800 0.099 0.000 0.966 218 D HN 0.469 nan 8.370 nan 0.000 0.456 219 A N 0.648 123.464 122.820 -0.006 0.000 1.902 219 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 219 A C 2.073 179.627 177.584 -0.051 0.000 1.181 219 A CA 1.877 53.901 52.037 -0.020 0.000 0.623 219 A CB -0.391 18.605 19.000 -0.006 0.000 0.818 219 A HN 0.079 nan 8.150 nan 0.000 0.443 220 K N 0.262 120.612 120.400 -0.083 0.000 2.057 220 K HA -0.078 4.242 4.320 -0.001 0.000 0.207 220 K C 2.283 178.790 176.600 -0.154 0.000 1.049 220 K CA 1.828 58.046 56.287 -0.116 0.000 0.931 220 K CB -0.634 31.780 32.500 -0.143 0.000 0.714 220 K HN 0.344 nan 8.250 nan 0.000 0.440 221 S N 0.361 115.926 115.700 -0.225 0.000 2.356 221 S HA -0.186 4.284 4.470 -0.001 0.000 0.223 221 S C 2.007 176.549 174.600 -0.095 0.000 1.032 221 S CA 1.643 59.729 58.200 -0.189 0.000 1.005 221 S CB -0.372 62.696 63.200 -0.219 0.000 0.867 221 S HN 0.537 nan 8.310 nan 0.000 0.449 222 R N 1.110 121.569 120.500 -0.068 0.000 2.120 222 R HA 0.014 4.354 4.340 -0.001 0.000 0.234 222 R C 2.151 178.427 176.300 -0.041 0.000 1.123 222 R CA 1.905 57.978 56.100 -0.044 0.000 0.975 222 R CB -0.735 29.551 30.300 -0.024 0.000 0.866 222 R HN 0.527 nan 8.270 nan 0.000 0.446 223 E N 0.900 121.073 120.200 -0.044 0.000 2.070 223 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 223 E C 1.909 178.488 176.600 -0.034 0.000 1.004 223 E CA 1.807 58.186 56.400 -0.035 0.000 0.805 223 E CB -0.053 29.625 29.700 -0.038 0.000 0.744 223 E HN 0.512 nan 8.360 nan 0.000 0.451 224 L N -0.014 121.183 121.223 -0.044 0.000 2.072 224 L HA -0.128 4.212 4.340 -0.001 0.000 0.205 224 L C 2.565 179.420 176.870 -0.025 0.000 1.079 224 L CA 0.397 55.218 54.840 -0.033 0.000 0.752 224 L CB -0.293 41.744 42.059 -0.036 0.000 0.906 224 L HN 0.075 nan 8.230 nan 0.000 0.436 225 V N -0.141 119.751 119.914 -0.036 0.000 2.282 225 V HA -0.330 3.790 4.120 -0.001 0.000 0.249 225 V C 2.560 178.635 176.094 -0.032 0.000 1.057 225 V CA 2.551 64.825 62.300 -0.043 0.000 1.032 225 V CB -0.793 30.985 31.823 -0.075 0.000 0.645 225 V HN 0.488 nan 8.190 nan 0.000 0.447 226 T N -0.828 113.710 114.554 -0.027 0.000 2.857 226 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 226 T C 2.079 176.775 174.700 -0.006 0.000 1.048 226 T CA 1.477 63.568 62.100 -0.015 0.000 1.139 226 T CB -0.193 68.668 68.868 -0.013 0.000 0.874 226 T HN 0.253 nan 8.240 nan 0.000 0.455 227 R N 1.877 122.371 120.500 -0.009 0.000 2.062 227 R HA 0.198 4.537 4.340 -0.001 0.000 0.229 227 R C 2.482 178.785 176.300 0.005 0.000 1.128 227 R CA 1.619 57.717 56.100 -0.003 0.000 0.960 227 R CB -1.147 29.146 30.300 -0.011 0.000 0.855 227 R HN 0.290 nan 8.270 nan 0.000 0.432 228 A N 0.993 123.816 122.820 0.004 0.000 1.958 228 A HA -0.250 4.069 4.320 -0.001 0.000 0.221 228 A C 2.276 179.876 177.584 0.026 0.000 1.178 228 A CA 1.854 53.901 52.037 0.016 0.000 0.642 228 A CB -0.677 18.332 19.000 0.016 0.000 0.816 228 A HN 0.377 nan 8.150 nan 0.000 0.453 229 R N -0.408 120.102 120.500 0.016 0.000 2.080 229 R HA -0.174 4.166 4.340 -0.001 0.000 0.236 229 R C 2.135 178.452 176.300 0.029 0.000 1.137 229 R CA 1.964 58.075 56.100 0.018 0.000 0.943 229 R CB -0.312 29.993 30.300 0.008 0.000 0.846 229 R HN 0.748 nan 8.270 nan 0.000 0.431 230 E N 0.236 120.453 120.200 0.029 0.000 2.072 230 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 230 E C 2.144 178.787 176.600 0.071 0.000 0.985 230 E CA 1.125 57.548 56.400 0.039 0.000 0.801 230 E CB -0.074 29.644 29.700 0.030 0.000 0.750 230 E HN 0.313 nan 8.360 nan 0.000 0.452 231 L N 0.419 121.691 121.223 0.082 0.000 2.046 231 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 231 L C 2.497 179.492 176.870 0.208 0.000 1.077 231 L CA 0.670 55.605 54.840 0.159 0.000 0.747 231 L CB -0.409 41.700 42.059 0.083 0.000 0.896 231 L HN 0.044 nan 8.230 nan 0.000 0.432 232 V N -0.108 119.873 119.914 0.112 0.000 2.332 232 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 232 V C 2.747 178.853 176.094 0.020 0.000 1.055 232 V CA 1.648 63.988 62.300 0.066 0.000 1.038 232 V CB -0.586 31.263 31.823 0.043 0.000 0.651 232 V HN 0.424 nan 8.190 nan 0.000 0.450 233 R N 0.124 120.638 120.500 0.024 0.000 2.105 233 R HA -0.114 4.225 4.340 -0.001 0.000 0.239 233 R C 2.151 178.429 176.300 -0.037 0.000 1.135 233 R CA 1.524 57.623 56.100 -0.003 0.000 0.967 233 R CB -0.923 29.383 30.300 0.011 0.000 0.861 233 R HN 0.576 nan 8.270 nan 0.000 0.442 234 G N 0.649 109.439 108.800 -0.017 0.000 3.088 234 G HA2 0.047 4.007 3.960 -0.001 0.000 0.212 234 G HA3 0.047 4.007 3.960 -0.001 0.000 0.212 234 G C 0.334 174.906 174.900 -0.548 0.000 1.173 234 G CA -0.386 44.643 45.100 -0.118 0.000 0.779 234 G HN -0.008 nan 8.290 nan 0.000 0.540 235 L N 1.409 122.375 121.223 -0.428 0.000 2.514 235 L HA 0.255 4.594 4.340 -0.001 0.000 0.280 235 L C -1.942 174.667 176.870 -0.434 0.000 1.223 235 L CA -1.793 52.735 54.840 -0.520 0.000 0.864 235 L CB 0.844 42.783 42.059 -0.200 0.000 1.118 235 L HN -0.046 nan 8.230 nan 0.000 0.494 236 P HA 0.386 nan 4.420 nan 0.000 0.285 236 P C 0.132 177.335 177.300 -0.162 0.000 1.259 236 P CA 0.123 63.078 63.100 -0.241 0.000 0.794 236 P CB 1.097 32.684 31.700 -0.189 0.000 0.940 237 G N 2.589 111.313 108.800 -0.127 0.000 2.601 237 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.261 237 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.261 237 G C -0.269 174.569 174.900 -0.104 0.000 1.289 237 G CA -0.379 44.659 45.100 -0.103 0.000 0.920 237 G HN 0.566 nan 8.290 nan 0.000 0.571 238 S N -0.241 115.401 115.700 -0.097 0.000 2.646 238 S HA 0.809 5.278 4.470 -0.001 0.000 0.276 238 S C 0.516 175.053 174.600 -0.105 0.000 1.222 238 S CA 0.551 58.697 58.200 -0.091 0.000 1.014 238 S CB 1.420 64.572 63.200 -0.081 0.000 0.991 238 S HN 2.045 nan 8.310 nan 0.000 0.533 239 A N 0.694 123.461 122.820 -0.089 0.000 2.604 239 A HA 0.848 5.168 4.320 -0.001 0.000 0.295 239 A C 0.061 177.610 177.584 -0.059 0.000 1.067 239 A CA -0.088 51.894 52.037 -0.091 0.000 0.683 239 A CB 0.727 19.679 19.000 -0.080 0.000 1.281 239 A HN 1.848 nan 8.150 nan 0.000 0.407 240 G N -1.090 107.677 108.800 -0.056 0.000 2.804 240 G HA2 0.296 4.256 3.960 -0.001 0.000 0.230 240 G HA3 0.296 4.256 3.960 -0.001 0.000 0.230 240 G C -0.475 174.416 174.900 -0.015 0.000 1.386 240 G CA -0.171 44.920 45.100 -0.016 0.000 0.875 240 G HN 2.053 nan 8.290 nan 0.000 0.557 241 V N 0.385 120.320 119.914 0.035 0.000 2.524 241 V HA 0.454 4.574 4.120 -0.001 0.000 0.297 241 V C 0.226 176.358 176.094 0.064 0.000 1.035 241 V CA -1.105 61.222 62.300 0.045 0.000 0.867 241 V CB 1.567 33.436 31.823 0.077 0.000 1.004 241 V HN 0.835 nan 8.190 nan 0.000 0.426 242 Q N 2.650 122.469 119.800 0.032 0.000 2.349 242 Q HA 0.115 4.454 4.340 -0.001 0.000 0.287 242 Q C 1.331 177.348 176.000 0.028 0.000 1.044 242 Q CA 0.042 55.860 55.803 0.025 0.000 0.918 242 Q CB 1.258 30.002 28.738 0.010 0.000 1.242 242 Q HN 0.698 nan 8.270 nan 0.000 0.405 243 R N 1.559 122.069 120.500 0.016 0.000 2.139 243 R HA -0.173 4.166 4.340 -0.001 0.000 0.243 243 R C 1.693 177.997 176.300 0.007 0.000 1.145 243 R CA 1.841 57.943 56.100 0.003 0.000 0.976 243 R CB 0.098 30.392 30.300 -0.011 0.000 0.866 243 R HN 0.594 nan 8.270 nan 0.000 0.449 244 S N 0.621 116.326 115.700 0.008 0.000 2.419 244 S HA -0.136 4.334 4.470 -0.001 0.000 0.235 244 S C 1.022 175.629 174.600 0.012 0.000 1.019 244 S CA 1.487 59.691 58.200 0.007 0.000 0.982 244 S CB -0.080 63.123 63.200 0.004 0.000 0.789 244 S HN 0.528 nan 8.310 nan 0.000 0.490 245 E N 0.231 120.442 120.200 0.018 0.000 2.463 245 E HA 0.290 4.639 4.350 -0.001 0.000 0.193 245 E C 0.018 176.638 176.600 0.035 0.000 1.041 245 E CA -0.015 56.398 56.400 0.022 0.000 0.879 245 E CB 0.182 29.894 29.700 0.019 0.000 0.997 245 E HN 0.411 nan 8.360 nan 0.000 0.478 251 T N -2.317 112.268 114.554 0.051 0.000 2.860 251 T HA 0.260 4.610 4.350 -0.001 0.000 0.299 251 T C -1.968 172.749 174.700 0.029 0.000 1.045 251 T CA -1.208 60.914 62.100 0.038 0.000 1.071 251 T CB 0.904 69.796 68.868 0.040 0.000 0.985 251 T HN 0.401 nan 8.240 nan 0.000 0.537 252 P HA -0.158 nan 4.420 nan 0.000 0.217 252 P C 1.549 178.858 177.300 0.015 0.000 1.151 252 P CA 1.129 64.235 63.100 0.010 0.000 0.849 252 P CB -0.047 31.658 31.700 0.008 0.000 0.787 253 N N -0.344 118.373 118.700 0.029 0.000 2.216 253 N HA -0.149 4.591 4.740 -0.001 0.000 0.183 253 N C 1.578 177.136 175.510 0.081 0.000 1.017 253 N CA 0.966 54.041 53.050 0.042 0.000 0.861 253 N CB -0.019 38.490 38.487 0.038 0.000 0.986 253 N HN 0.163 nan 8.380 nan 0.000 0.428 254 E N 0.576 120.840 120.200 0.107 0.000 2.106 254 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 254 E C 2.172 178.802 176.600 0.050 0.000 0.984 254 E CA 0.561 57.090 56.400 0.216 0.000 0.806 254 E CB 0.081 29.927 29.700 0.244 0.000 0.750 254 E HN 0.372 nan 8.360 nan 0.000 0.458 255 L N 0.527 121.736 121.223 -0.023 0.000 2.017 255 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 255 L C 2.595 179.403 176.870 -0.103 0.000 1.073 255 L CA 1.141 55.919 54.840 -0.103 0.000 0.745 255 L CB -0.505 41.518 42.059 -0.061 0.000 0.894 255 L HN 0.162 nan 8.230 nan 0.000 0.432 256 A N 0.326 123.122 122.820 -0.040 0.000 1.877 256 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 256 A C 2.412 179.986 177.584 -0.016 0.000 1.186 256 A CA 1.730 53.748 52.037 -0.031 0.000 0.620 256 A CB -1.379 17.614 19.000 -0.011 0.000 0.822 256 A HN 0.440 nan 8.150 nan 0.000 0.443 257 G N -0.403 108.430 108.800 0.055 0.000 2.442 257 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.219 257 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.219 257 G C 1.494 176.445 174.900 0.084 0.000 1.141 257 G CA 1.342 46.536 45.100 0.156 0.000 0.763 257 G HN 0.481 nan 8.290 nan 0.000 0.554 258 L N 0.555 121.634 121.223 -0.240 0.000 2.095 258 L HA 0.117 4.456 4.340 -0.001 0.000 0.204 258 L C 2.928 179.591 176.870 -0.345 0.000 1.080 258 L CA 2.230 56.658 54.840 -0.686 0.000 0.759 258 L CB -0.886 40.489 42.059 -1.140 0.000 0.914 258 L HN 0.154 nan 8.230 nan 0.000 0.439 259 T N -0.331 114.092 114.554 -0.217 0.000 2.607 259 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 259 T C 1.672 176.355 174.700 -0.028 0.000 1.049 259 T CA 1.678 63.715 62.100 -0.104 0.000 1.162 259 T CB -1.058 67.763 68.868 -0.080 0.000 0.863 259 T HN 0.588 nan 8.240 nan 0.000 0.424 260 G N 0.532 109.313 108.800 -0.032 0.000 2.422 260 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 260 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 260 G C 1.727 176.665 174.900 0.063 0.000 1.146 260 G CA 0.828 45.928 45.100 0.001 0.000 0.769 260 G HN 0.439 nan 8.290 nan 0.000 0.547 261 V N 0.656 120.602 119.914 0.054 0.000 2.343 261 V HA -0.098 4.021 4.120 -0.001 0.000 0.247 261 V C 2.915 179.089 176.094 0.133 0.000 1.051 261 V CA 1.449 63.808 62.300 0.098 0.000 1.036 261 V CB -0.289 31.637 31.823 0.172 0.000 0.654 261 V HN 0.354 nan 8.190 nan 0.000 0.451 262 L N -1.713 119.550 121.223 0.066 0.000 2.056 262 L HA -0.055 4.285 4.340 -0.001 0.000 0.207 262 L C 1.504 178.454 176.870 0.133 0.000 1.078 262 L CA 0.861 55.752 54.840 0.086 0.000 0.749 262 L CB -0.370 41.701 42.059 0.021 0.000 0.901 262 L HN 0.334 nan 8.230 nan 0.000 0.433 266 Q N 0.608 120.447 119.800 0.065 0.000 2.061 266 Q HA -0.222 4.118 4.340 -0.001 0.000 0.204 266 Q C 1.597 177.592 176.000 -0.007 0.000 0.984 266 Q CA 2.177 57.979 55.803 -0.001 0.000 0.846 266 Q CB -0.020 28.640 28.738 -0.131 0.000 0.902 266 Q HN 0.333 nan 8.270 nan 0.000 0.421 267 R N -0.566 119.902 120.500 -0.052 0.000 2.093 267 R HA -0.040 4.299 4.340 -0.001 0.000 0.224 267 R C 1.784 178.137 176.300 0.088 0.000 1.101 267 R CA 0.827 56.921 56.100 -0.009 0.000 0.979 267 R CB -0.427 29.855 30.300 -0.031 0.000 0.877 267 R HN 0.227 nan 8.270 nan 0.000 0.441 268 F N 0.827 120.715 119.950 -0.104 0.000 2.102 268 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 268 F C 1.714 177.488 175.800 -0.044 0.000 1.105 268 F CA 1.585 59.459 58.000 -0.210 0.000 1.239 268 F CB 0.000 38.742 39.000 -0.430 0.000 0.991 268 F HN -0.109 nan 8.300 nan 0.000 0.474 269 I N 0.030 120.811 120.570 0.352 0.000 2.353 269 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 269 I C 2.696 178.896 176.117 0.139 0.000 1.119 269 I CA 0.889 62.363 61.300 0.290 0.000 1.417 269 I CB -1.016 37.182 38.000 0.329 0.000 1.078 269 I HN 0.209 nan 8.210 nan 0.000 0.421 270 A N 1.064 123.936 122.820 0.087 0.000 1.892 270 A HA -0.277 4.043 4.320 -0.001 0.000 0.218 270 A C 1.961 179.531 177.584 -0.023 0.000 1.188 270 A CA 2.343 54.391 52.037 0.019 0.000 0.631 270 A CB -0.686 18.305 19.000 -0.015 0.000 0.822 270 A HN 0.354 nan 8.150 nan 0.000 0.447 271 D N -0.052 120.350 120.400 0.003 0.000 2.104 271 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 271 D C 1.891 178.238 176.300 0.078 0.000 0.994 271 D CA 1.187 55.218 54.000 0.052 0.000 0.830 271 D CB -0.303 40.650 40.800 0.256 0.000 0.959 271 D HN 0.352 nan 8.370 nan 0.000 0.452 272 I N 1.120 121.673 120.570 -0.028 0.000 2.353 272 I HA -0.157 4.013 4.170 -0.001 0.000 0.248 272 I C 2.247 178.360 176.117 -0.007 0.000 1.119 272 I CA 0.930 62.174 61.300 -0.093 0.000 1.417 272 I CB -1.297 36.576 38.000 -0.212 0.000 1.078 272 I HN -0.007 nan 8.210 nan 0.000 0.421 273 T N 1.986 116.567 114.554 0.044 0.000 2.635 273 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 273 T C 2.049 176.787 174.700 0.063 0.000 1.040 273 T CA 1.723 63.865 62.100 0.071 0.000 1.156 273 T CB -0.400 68.514 68.868 0.078 0.000 0.863 273 T HN 0.229 nan 8.240 nan 0.000 0.430 274 I N 0.965 121.556 120.570 0.035 0.000 2.163 274 I HA -0.205 3.964 4.170 -0.001 0.000 0.243 274 I C 2.798 179.035 176.117 0.200 0.000 1.085 274 I CA 1.110 62.443 61.300 0.055 0.000 1.347 274 I CB -0.517 37.402 38.000 -0.134 0.000 1.044 274 I HN 0.170 nan 8.210 nan 0.000 0.408 275 S N 0.764 116.637 115.700 0.287 0.000 2.353 275 S HA -0.122 4.348 4.470 -0.001 0.000 0.222 275 S C 2.014 176.761 174.600 0.245 0.000 1.035 275 S CA 1.231 59.648 58.200 0.362 0.000 1.025 275 S CB -0.202 63.252 63.200 0.423 0.000 0.902 275 S HN 0.254 nan 8.310 nan 0.000 0.440 276 I N 1.300 121.934 120.570 0.107 0.000 2.315 276 I HA -0.071 4.099 4.170 -0.001 0.000 0.248 276 I C 2.134 178.301 176.117 0.083 0.000 1.117 276 I CA 1.077 62.397 61.300 0.033 0.000 1.404 276 I CB -1.162 36.782 38.000 -0.093 0.000 1.071 276 I HN 0.264 nan 8.210 nan 0.000 0.419 277 I N -0.060 120.572 120.570 0.104 0.000 2.394 277 I HA -0.330 3.839 4.170 -0.001 0.000 0.251 277 I C 2.649 178.829 176.117 0.105 0.000 1.136 277 I CA 1.082 62.438 61.300 0.092 0.000 1.425 277 I CB -0.269 37.779 38.000 0.080 0.000 1.079 277 I HN 0.262 nan 8.210 nan 0.000 0.425 278 H N 1.014 120.127 119.070 0.071 0.000 2.299 278 H HA -0.134 4.422 4.556 -0.001 0.000 0.302 278 H C 2.132 177.493 175.328 0.055 0.000 1.078 278 H CA 1.933 58.024 56.048 0.071 0.000 1.323 278 H CB -0.135 29.692 29.762 0.108 0.000 1.381 278 H HN 0.180 nan 8.280 nan 0.000 0.498 279 I N -0.057 120.530 120.570 0.029 0.000 2.145 279 I HA -0.368 3.802 4.170 -0.001 0.000 0.244 279 I C 2.208 178.283 176.117 -0.071 0.000 1.075 279 I CA 2.034 63.314 61.300 -0.032 0.000 1.332 279 I CB -0.380 37.647 38.000 0.045 0.000 1.033 279 I HN 0.382 nan 8.210 nan 0.000 0.410 280 T N -0.545 114.001 114.554 -0.014 0.000 2.788 280 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 280 T C 1.797 176.483 174.700 -0.023 0.000 1.044 280 T CA 1.486 63.597 62.100 0.019 0.000 1.139 280 T CB -0.248 68.665 68.868 0.075 0.000 0.867 280 T HN 0.452 nan 8.240 nan 0.000 0.454 281 E N 0.030 120.187 120.200 -0.071 0.000 2.110 281 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 281 E C 2.077 178.606 176.600 -0.119 0.000 0.988 281 E CA 1.139 57.486 56.400 -0.088 0.000 0.804 281 E CB -0.166 29.479 29.700 -0.093 0.000 0.745 281 E HN 0.479 nan 8.360 nan 0.000 0.458 282 C N 0.372 119.557 119.300 -0.192 0.000 2.432 282 C HA -0.068 4.392 4.460 -0.001 0.000 0.280 282 C C 2.507 177.435 174.990 -0.103 0.000 1.353 282 C CA 0.094 59.017 59.018 -0.158 0.000 1.766 282 C CB -0.886 26.739 27.740 -0.192 0.000 1.924 282 C HN 0.467 nan 8.230 nan 0.000 0.509 283 L N 0.618 121.786 121.223 -0.092 0.000 2.034 283 L HA -0.000 4.339 4.340 -0.001 0.000 0.203 283 L C 1.548 178.388 176.870 -0.050 0.000 1.074 283 L CA 2.079 56.868 54.840 -0.084 0.000 0.748 283 L CB -0.190 41.819 42.059 -0.084 0.000 0.905 283 L HN 0.170 nan 8.230 nan 0.000 0.439 284 D N -1.005 119.386 120.400 -0.015 0.000 2.500 284 D HA 0.337 4.977 4.640 -0.001 0.000 0.217 284 D C 0.571 176.872 176.300 0.001 0.000 1.159 284 D CA 0.879 54.887 54.000 0.013 0.000 0.828 284 D CB 0.844 41.697 40.800 0.088 0.000 1.039 284 D HN 0.348 nan 8.370 nan 0.000 0.512 285 G N 0.826 109.615 108.800 -0.017 0.000 2.707 285 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.686 285 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.686 285 G C 0.918 175.805 174.900 -0.023 0.000 1.315 285 G CA -0.267 44.821 45.100 -0.020 0.000 0.832 285 G HN 0.202 nan 8.290 nan 0.000 0.573 286 A N -0.330 122.479 122.820 -0.018 0.000 1.978 286 A HA 0.048 4.367 4.320 -0.001 0.000 0.220 286 A C 2.104 179.671 177.584 -0.028 0.000 1.170 286 A CA 2.577 54.605 52.037 -0.015 0.000 0.636 286 A CB -0.434 18.563 19.000 -0.004 0.000 0.810 286 A HN 0.963 nan 8.150 nan 0.000 0.448 287 E N 0.196 120.377 120.200 -0.032 0.000 2.051 287 E HA 0.126 4.475 4.350 -0.001 0.000 0.189 287 E C 2.200 178.755 176.600 -0.075 0.000 0.979 287 E CA 1.146 57.520 56.400 -0.043 0.000 0.803 287 E CB -0.613 29.068 29.700 -0.032 0.000 0.761 287 E HN 0.502 nan 8.360 nan 0.000 0.451 288 A N 1.155 123.929 122.820 -0.077 0.000 1.972 288 A HA -0.051 4.269 4.320 -0.001 0.000 0.219 288 A C 2.327 179.765 177.584 -0.244 0.000 1.169 288 A CA 1.865 53.816 52.037 -0.143 0.000 0.635 288 A CB -0.752 18.228 19.000 -0.034 0.000 0.810 288 A HN 0.277 nan 8.150 nan 0.000 0.446 289 A N -0.043 122.698 122.820 -0.132 0.000 1.898 289 A HA 0.032 4.352 4.320 -0.001 0.000 0.214 289 A C 2.473 180.006 177.584 -0.085 0.000 1.183 289 A CA 1.913 53.887 52.037 -0.105 0.000 0.622 289 A CB -0.716 18.261 19.000 -0.038 0.000 0.824 289 A HN 0.878 nan 8.150 nan 0.000 0.444 290 S N -0.771 114.890 115.700 -0.065 0.000 2.425 290 S HA 0.087 4.556 4.470 -0.001 0.000 0.225 290 S C 0.895 175.463 174.600 -0.053 0.000 1.024 290 S CA 0.212 58.387 58.200 -0.042 0.000 0.951 290 S CB -0.065 63.120 63.200 -0.025 0.000 0.796 290 S HN 0.232 nan 8.310 nan 0.000 0.498 291 K N 2.390 122.739 120.400 -0.084 0.000 2.126 291 K HA 0.380 4.700 4.320 -0.001 0.000 0.257 291 K C -0.002 176.543 176.600 -0.093 0.000 1.007 291 K CA -0.373 55.867 56.287 -0.078 0.000 0.928 291 K CB 1.013 33.463 32.500 -0.084 0.000 1.013 291 K HN 0.219 nan 8.250 nan 0.000 0.473 292 S N 2.354 118.030 115.700 -0.039 0.000 2.546 292 S HA 0.058 4.528 4.470 -0.001 0.000 0.290 292 S C -1.539 172.977 174.600 -0.140 0.000 1.262 292 S CA -1.066 57.142 58.200 0.014 0.000 1.083 292 S CB 0.191 63.449 63.200 0.096 0.000 0.859 292 S HN 0.233 nan 8.310 nan 0.000 0.495 293 P HA 0.107 nan 4.420 nan 0.000 0.225 293 P C -0.356 176.379 177.300 -0.942 0.000 1.156 293 P CA 0.817 63.532 63.100 -0.642 0.000 0.787 293 P CB 0.086 31.336 31.700 -0.751 0.000 0.802 294 F N -0.045 119.772 119.950 -0.222 0.000 2.531 294 F HA 0.383 4.909 4.527 -0.001 0.000 0.333 294 F C -2.488 173.199 175.800 -0.189 0.000 1.292 294 F CA -2.687 55.135 58.000 -0.297 0.000 1.184 294 F CB 0.464 39.111 39.000 -0.587 0.000 1.426 294 F HN -0.238 nan 8.300 nan 0.000 0.559 295 P HA 0.270 nan 4.420 nan 0.000 0.276 295 P C -0.433 176.890 177.300 0.040 0.000 1.230 295 P CA -0.001 63.114 63.100 0.025 0.000 0.776 295 P CB 1.557 33.252 31.700 -0.008 0.000 0.888 296 I N 0.000 120.602 120.570 0.054 0.000 2.984 296 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 296 I CA 0.000 61.329 61.300 0.048 0.000 1.566 296 I CB 0.000 38.038 38.000 0.064 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494