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 3l2g_1_Q DATA FIRST_RESID 25 DATA SEQUENCE FKAADNFPDL SKHNNVMASQ LTKELYEKYW DKVTPNGVTF DKCIQTGVDN DATA SEQUENCE PGNKFYGKKT GCVFGDEYSY ECYKEFFDKC IEEIHHFKPS DKHPAPDLDH DATA SEQUENCE NKLVGGVFED KYVKSCRIRC GRSVKGVCLP PAMSRAERRL VEKVVSDALG DATA SEQUENCE GLKGDLAGKY YPLTTMNEKD QEQLIEDHFL FEKPTGALLT TSGCARDWPD DATA SEQUENCE GRGIWHNNEK NFLVWINEED HIRVISMQKG GDLKAVFSRF ARGLLEVERL DATA SEQUENCE MKECGHGLMH NDRLGYICTC PTNMGTVVRA SVHLRLAFLE KHPRFDEMLG DATA SEQUENCE KLRLGKRGTG GESSLATDST YDISNWARLG KSERELVQVL VDGVNLLIAC DATA SEQUENCE DKKLEAGQSI DDMIPK 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 25 F HA 0.000 nan 4.527 nan 0.000 0.279 25 F C 0.000 175.858 175.800 0.097 0.000 0.967 25 F CA 0.000 58.059 58.000 0.098 0.000 1.383 25 F CB 0.000 39.088 39.000 0.146 0.000 1.145 26 K N 1.179 121.687 120.400 0.181 0.000 2.098 26 K HA 0.710 5.030 4.320 -0.000 0.000 0.257 26 K C 0.978 177.347 176.600 -0.385 0.000 0.999 26 K CA 0.051 56.330 56.287 -0.014 0.000 0.924 26 K CB 1.247 33.734 32.500 -0.022 0.000 1.028 26 K HN 0.657 nan 8.250 nan 0.000 0.466 27 A N 1.615 123.965 122.820 -0.784 0.000 1.948 27 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 27 A C 2.146 179.492 177.584 -0.395 0.000 1.177 27 A CA 2.308 53.596 52.037 -1.250 0.000 0.636 27 A CB -0.932 17.315 19.000 -1.256 0.000 0.815 27 A HN 0.821 nan 8.150 nan 0.000 0.449 28 A N -0.287 122.385 122.820 -0.246 0.000 2.024 28 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 28 A C 1.674 179.180 177.584 -0.130 0.000 1.164 28 A CA 1.871 53.812 52.037 -0.159 0.000 0.643 28 A CB -0.481 18.434 19.000 -0.142 0.000 0.806 28 A HN 0.491 nan 8.150 nan 0.000 0.451 29 D N -0.758 119.556 120.400 -0.143 0.000 2.183 29 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 29 D C 1.542 177.737 176.300 -0.174 0.000 0.969 29 D CA 1.206 55.138 54.000 -0.112 0.000 0.842 29 D CB -0.283 40.502 40.800 -0.025 0.000 0.957 29 D HN 0.519 nan 8.370 nan 0.000 0.484 30 N N -0.903 117.675 118.700 -0.205 0.000 2.353 30 N HA 0.005 4.745 4.740 -0.000 0.000 0.185 30 N C -0.153 175.188 175.510 -0.282 0.000 1.098 30 N CA -0.286 52.667 53.050 -0.161 0.000 0.872 30 N CB 0.106 38.607 38.487 0.022 0.000 0.970 30 N HN -0.051 nan 8.380 nan 0.000 0.467 31 F N 2.912 122.530 119.950 -0.553 0.000 2.607 31 F HA 0.137 4.664 4.527 -0.000 0.000 0.374 31 F C -1.676 173.829 175.800 -0.492 0.000 1.104 31 F CA -1.670 55.842 58.000 -0.814 0.000 1.296 31 F CB 0.340 38.985 39.000 -0.591 0.000 1.085 31 F HN 0.110 nan 8.300 nan 0.000 0.584 32 P HA 0.042 nan 4.420 nan 0.000 0.275 32 P C -1.365 175.721 177.300 -0.356 0.000 1.228 32 P CA -0.316 62.406 63.100 -0.630 0.000 0.786 32 P CB 0.897 32.162 31.700 -0.726 0.000 0.927 33 D N 2.587 122.874 120.400 -0.190 0.000 2.393 33 D HA 0.127 4.767 4.640 -0.000 0.000 0.232 33 D C 0.174 176.387 176.300 -0.145 0.000 1.192 33 D CA -0.158 53.796 54.000 -0.076 0.000 0.882 33 D CB -0.222 40.563 40.800 -0.025 0.000 1.038 33 D HN 0.229 nan 8.370 nan 0.000 0.499 34 L N 2.912 124.048 121.223 -0.145 0.000 3.017 34 L HA 0.147 4.487 4.340 -0.000 0.000 0.255 34 L C 1.658 178.567 176.870 0.064 0.000 1.247 34 L CA -0.277 54.430 54.840 -0.222 0.000 1.038 34 L CB 0.149 42.003 42.059 -0.342 0.000 1.380 34 L HN 0.226 nan 8.230 nan 0.000 0.548 35 S N 0.361 116.111 115.700 0.084 0.000 2.419 35 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 35 S C 1.711 176.376 174.600 0.108 0.000 1.019 35 S CA 1.379 59.630 58.200 0.084 0.000 0.982 35 S CB -0.079 63.154 63.200 0.055 0.000 0.789 35 S HN 0.490 nan 8.310 nan 0.000 0.490 36 K N -0.015 120.491 120.400 0.177 0.000 2.374 36 K HA 0.168 4.488 4.320 -0.000 0.000 0.196 36 K C -0.286 176.339 176.600 0.043 0.000 1.023 36 K CA 0.090 56.427 56.287 0.084 0.000 1.103 36 K CB 0.214 32.721 32.500 0.011 0.000 0.848 36 K HN 0.383 nan 8.250 nan 0.000 0.528 37 H N 0.455 119.522 119.070 -0.005 0.000 2.505 37 H HA 0.231 4.787 4.556 -0.000 0.000 0.355 37 H C -0.623 174.710 175.328 0.009 0.000 1.179 37 H CA -0.401 55.645 56.048 -0.003 0.000 1.343 37 H CB 0.897 30.652 29.762 -0.010 0.000 1.501 37 H HN -0.109 nan 8.280 nan 0.000 0.569 38 N N 1.656 120.419 118.700 0.104 0.000 2.675 38 N HA 0.172 4.912 4.740 -0.000 0.000 0.254 38 N C -1.872 173.688 175.510 0.083 0.000 1.224 38 N CA -0.574 52.521 53.050 0.076 0.000 0.777 38 N CB 0.173 38.681 38.487 0.036 0.000 1.256 38 N HN 0.800 nan 8.380 nan 0.000 0.531 39 N N -0.629 118.133 118.700 0.104 0.000 3.046 39 N HA 0.174 4.914 4.740 -0.000 0.000 0.243 39 N C -0.065 175.508 175.510 0.106 0.000 1.452 39 N CA -0.854 52.258 53.050 0.104 0.000 0.882 39 N CB 0.467 39.017 38.487 0.106 0.000 1.425 39 N HN -0.142 nan 8.380 nan 0.000 0.517 40 V N -0.178 119.798 119.914 0.104 0.000 2.295 40 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 40 V C 2.429 178.597 176.094 0.124 0.000 1.049 40 V CA 1.986 64.344 62.300 0.098 0.000 1.024 40 V CB -0.761 31.110 31.823 0.080 0.000 0.648 40 V HN 0.797 nan 8.190 nan 0.000 0.447 41 M N 0.746 120.440 119.600 0.156 0.000 2.082 41 M HA -0.218 4.262 4.480 -0.000 0.000 0.258 41 M C 2.144 178.561 176.300 0.195 0.000 1.069 41 M CA 2.777 58.237 55.300 0.267 0.000 1.102 41 M CB -0.841 31.852 32.600 0.155 0.000 1.336 41 M HN 0.363 nan 8.290 nan 0.000 0.404 42 A N -1.368 121.515 122.820 0.105 0.000 1.968 42 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 42 A C 2.268 179.918 177.584 0.110 0.000 1.169 42 A CA 1.859 53.937 52.037 0.070 0.000 0.638 42 A CB -0.880 18.159 19.000 0.065 0.000 0.812 42 A HN 0.585 nan 8.150 nan 0.000 0.446 43 S N -1.216 114.555 115.700 0.119 0.000 2.481 43 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 43 S C 1.821 176.497 174.600 0.126 0.000 0.996 43 S CA 1.195 59.460 58.200 0.108 0.000 0.942 43 S CB -0.095 63.160 63.200 0.091 0.000 0.768 43 S HN 0.598 nan 8.310 nan 0.000 0.520 44 Q N -0.498 119.407 119.800 0.175 0.000 2.322 44 Q HA 0.309 4.649 4.340 -0.000 0.000 0.250 44 Q C 0.074 176.266 176.000 0.320 0.000 0.853 44 Q CA -0.142 55.786 55.803 0.209 0.000 0.951 44 Q CB -0.247 28.574 28.738 0.137 0.000 1.114 44 Q HN 0.402 nan 8.270 nan 0.000 0.523 45 L N 3.225 124.662 121.223 0.357 0.000 2.410 45 L HA 0.177 4.517 4.340 -0.000 0.000 0.273 45 L C 0.059 177.106 176.870 0.294 0.000 1.144 45 L CA 0.540 55.579 54.840 0.332 0.000 0.863 45 L CB 0.673 42.827 42.059 0.159 0.000 1.140 45 L HN 0.133 nan 8.230 nan 0.000 0.463 46 T N 0.836 115.570 114.554 0.299 0.000 2.927 46 T HA 0.426 4.776 4.350 -0.000 0.000 0.286 46 T C 0.889 175.748 174.700 0.265 0.000 1.040 46 T CA -0.789 61.448 62.100 0.229 0.000 1.010 46 T CB 1.269 70.219 68.868 0.138 0.000 1.177 46 T HN 0.597 nan 8.240 nan 0.000 0.546 47 K N 0.016 120.430 120.400 0.024 0.000 2.097 47 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 47 K C 2.258 178.867 176.600 0.014 0.000 1.050 47 K CA 1.060 57.273 56.287 -0.123 0.000 0.938 47 K CB -0.069 32.214 32.500 -0.363 0.000 0.718 47 K HN 0.754 nan 8.250 nan 0.000 0.442 48 E N 1.344 121.547 120.200 0.005 0.000 2.058 48 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 48 E C 2.020 178.615 176.600 -0.007 0.000 0.997 48 E CA 1.133 57.528 56.400 -0.009 0.000 0.801 48 E CB -0.021 29.673 29.700 -0.010 0.000 0.746 48 E HN 0.246 nan 8.360 nan 0.000 0.450 49 L N -0.080 121.177 121.223 0.057 0.000 2.017 49 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 49 L C 2.676 179.549 176.870 0.006 0.000 1.073 49 L CA 1.641 56.501 54.840 0.033 0.000 0.745 49 L CB -0.678 41.512 42.059 0.218 0.000 0.894 49 L HN 0.273 nan 8.230 nan 0.000 0.432 50 Y N 0.824 121.177 120.300 0.087 0.000 2.081 50 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 50 Y C 2.765 178.701 175.900 0.060 0.000 1.163 50 Y CA 2.064 60.238 58.100 0.124 0.000 1.135 50 Y CB -0.147 38.520 38.460 0.344 0.000 0.970 50 Y HN 0.157 nan 8.280 nan 0.000 0.498 51 E N 0.633 120.891 120.200 0.096 0.000 2.204 51 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 51 E C 2.119 178.737 176.600 0.031 0.000 0.989 51 E CA 1.098 57.511 56.400 0.022 0.000 0.824 51 E CB -0.166 29.531 29.700 -0.005 0.000 0.756 51 E HN 0.545 nan 8.360 nan 0.000 0.477 52 K N -0.701 119.611 120.400 -0.148 0.000 2.057 52 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 52 K C 1.535 177.946 176.600 -0.315 0.000 1.050 52 K CA 1.283 57.384 56.287 -0.309 0.000 0.935 52 K CB -0.054 32.088 32.500 -0.596 0.000 0.715 52 K HN 0.192 nan 8.250 nan 0.000 0.439 53 Y N -0.849 119.294 120.300 -0.260 0.000 2.507 53 Y HA -0.030 4.520 4.550 -0.000 0.000 0.263 53 Y C 1.881 177.595 175.900 -0.311 0.000 1.093 53 Y CA -0.370 57.501 58.100 -0.381 0.000 1.285 53 Y CB 0.138 37.984 38.460 -1.024 0.000 1.115 53 Y HN 0.296 nan 8.280 nan 0.000 0.533 54 W N 2.463 123.501 121.300 -0.436 0.000 2.359 54 W HA -0.187 4.473 4.660 -0.000 0.000 0.275 54 W C 0.181 176.620 176.519 -0.133 0.000 1.217 54 W CA 1.729 58.801 57.345 -0.455 0.000 1.196 54 W CB -0.521 28.444 29.460 -0.825 0.000 1.129 54 W HN 0.327 nan 8.180 nan 0.000 0.566 55 D N -0.162 119.822 120.400 -0.693 0.000 2.501 55 D HA 0.142 4.782 4.640 -0.000 0.000 0.224 55 D C -0.143 175.994 176.300 -0.272 0.000 1.202 55 D CA -0.204 53.348 54.000 -0.747 0.000 0.829 55 D CB -0.355 39.899 40.800 -0.911 0.000 1.023 55 D HN 0.035 nan 8.370 nan 0.000 0.499 56 K N 0.528 120.886 120.400 -0.070 0.000 2.138 56 K HA 0.527 4.847 4.320 -0.000 0.000 0.263 56 K C -1.196 175.470 176.600 0.110 0.000 0.965 56 K CA -0.674 55.627 56.287 0.023 0.000 0.868 56 K CB 1.915 34.459 32.500 0.075 0.000 1.083 56 K HN -0.163 nan 8.250 nan 0.000 0.443 57 V N 2.153 122.091 119.914 0.039 0.000 2.709 57 V HA 0.229 4.349 4.120 -0.000 0.000 0.308 57 V C 0.216 176.320 176.094 0.017 0.000 1.062 57 V CA -1.068 61.279 62.300 0.078 0.000 0.901 57 V CB 1.658 33.497 31.823 0.026 0.000 1.003 57 V HN 1.015 nan 8.190 nan 0.000 0.425 58 T N 1.676 116.267 114.554 0.061 0.000 2.788 58 T HA 0.279 4.629 4.350 -0.000 0.000 0.287 58 T C -1.567 173.072 174.700 -0.103 0.000 1.007 58 T CA -1.242 60.848 62.100 -0.016 0.000 1.005 58 T CB 1.197 70.139 68.868 0.124 0.000 1.012 58 T HN 0.471 nan 8.240 nan 0.000 0.530 59 P HA -0.040 nan 4.420 nan 0.000 0.218 59 P C 0.853 178.062 177.300 -0.153 0.000 1.146 59 P CA 0.919 63.820 63.100 -0.332 0.000 0.813 59 P CB 0.005 31.249 31.700 -0.761 0.000 0.778 60 N N -1.457 117.209 118.700 -0.058 0.000 2.276 60 N HA 0.119 4.859 4.740 -0.000 0.000 0.212 60 N C 1.099 176.642 175.510 0.055 0.000 1.127 60 N CA 0.813 53.890 53.050 0.044 0.000 0.834 60 N CB 0.021 38.591 38.487 0.139 0.000 1.014 60 N HN 0.098 nan 8.380 nan 0.000 0.491 61 G N 0.263 109.084 108.800 0.034 0.000 2.153 61 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 61 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 61 G C 0.093 175.040 174.900 0.078 0.000 0.994 61 G CA 0.147 45.273 45.100 0.044 0.000 0.698 61 G HN 0.217 nan 8.290 nan 0.000 0.521 62 V N 1.637 121.624 119.914 0.122 0.000 2.583 62 V HA 0.613 4.733 4.120 -0.000 0.000 0.287 62 V C 1.217 177.436 176.094 0.208 0.000 1.051 62 V CA 0.482 62.879 62.300 0.162 0.000 1.010 62 V CB 1.320 33.272 31.823 0.214 0.000 0.988 62 V HN 0.753 nan 8.190 nan 0.000 0.478 63 T N 1.353 115.996 114.554 0.149 0.000 2.922 63 T HA 0.419 4.769 4.350 -0.000 0.000 0.281 63 T C 0.628 175.338 174.700 0.018 0.000 1.005 63 T CA -0.305 61.882 62.100 0.145 0.000 0.982 63 T CB 1.121 70.030 68.868 0.068 0.000 1.158 63 T HN 0.308 nan 8.240 nan 0.000 0.566 64 F N 0.490 120.272 119.950 -0.280 0.000 2.219 64 F HA 0.122 4.649 4.527 -0.000 0.000 0.294 64 F C 2.053 177.661 175.800 -0.320 0.000 1.086 64 F CA 1.158 58.786 58.000 -0.619 0.000 1.330 64 F CB -0.335 38.310 39.000 -0.591 0.000 1.047 64 F HN 0.583 nan 8.300 nan 0.000 0.495 65 D N 0.322 120.690 120.400 -0.052 0.000 2.311 65 D HA -0.158 4.482 4.640 -0.000 0.000 0.212 65 D C 2.063 178.293 176.300 -0.116 0.000 0.972 65 D CA 0.647 54.622 54.000 -0.043 0.000 0.887 65 D CB -0.078 40.793 40.800 0.117 0.000 0.915 65 D HN 0.178 nan 8.370 nan 0.000 0.497 66 K N 0.503 120.834 120.400 -0.114 0.000 2.116 66 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 66 K C 1.888 178.409 176.600 -0.131 0.000 1.052 66 K CA 0.302 56.541 56.287 -0.079 0.000 0.952 66 K CB -0.399 32.092 32.500 -0.014 0.000 0.729 66 K HN 0.146 nan 8.250 nan 0.000 0.446 67 C N 1.027 120.179 119.300 -0.248 0.000 2.481 67 C HA 0.101 4.561 4.460 -0.000 0.000 0.275 67 C C 2.300 177.097 174.990 -0.322 0.000 1.419 67 C CA 0.093 58.961 59.018 -0.249 0.000 1.773 67 C CB -0.726 26.852 27.740 -0.270 0.000 1.862 67 C HN 0.530 nan 8.230 nan 0.000 0.530 68 I N -1.434 118.873 120.570 -0.437 0.000 4.187 68 I HA 0.096 4.266 4.170 -0.000 0.000 0.326 68 I C 2.282 178.266 176.117 -0.222 0.000 1.302 68 I CA 0.546 61.615 61.300 -0.385 0.000 1.196 68 I CB -0.779 36.863 38.000 -0.597 0.000 1.095 68 I HN 0.076 nan 8.210 nan 0.000 0.411 69 Q N 2.221 121.915 119.800 -0.176 0.000 2.118 69 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 69 Q C 2.260 178.218 176.000 -0.071 0.000 0.998 69 Q CA 3.428 59.168 55.803 -0.105 0.000 0.872 69 Q CB -0.984 27.712 28.738 -0.069 0.000 0.925 69 Q HN 0.579 nan 8.270 nan 0.000 0.414 70 T N -1.670 112.849 114.554 -0.058 0.000 2.759 70 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 70 T C 1.536 176.233 174.700 -0.006 0.000 1.042 70 T CA 1.640 63.725 62.100 -0.025 0.000 1.140 70 T CB -0.636 68.222 68.868 -0.017 0.000 0.864 70 T HN 0.542 nan 8.240 nan 0.000 0.455 71 G N 0.099 108.886 108.800 -0.021 0.000 2.430 71 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 71 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 71 G C 1.646 176.577 174.900 0.053 0.000 1.146 71 G CA 0.766 45.879 45.100 0.021 0.000 0.793 71 G HN 0.498 nan 8.290 nan 0.000 0.537 72 V N 1.395 121.280 119.914 -0.049 0.000 2.626 72 V HA -0.088 4.032 4.120 -0.000 0.000 0.252 72 V C 2.034 178.202 176.094 0.124 0.000 1.067 72 V CA 1.918 64.164 62.300 -0.090 0.000 1.081 72 V CB -0.172 31.551 31.823 -0.166 0.000 0.686 72 V HN 0.275 nan 8.190 nan 0.000 0.468 73 D N -0.735 119.713 120.400 0.081 0.000 2.355 73 D HA 0.044 4.684 4.640 -0.000 0.000 0.206 73 D C 0.653 176.979 176.300 0.044 0.000 1.010 73 D CA 0.405 54.442 54.000 0.061 0.000 0.875 73 D CB 0.014 40.822 40.800 0.012 0.000 0.966 73 D HN 0.390 nan 8.370 nan 0.000 0.512 74 N N 2.021 120.754 118.700 0.055 0.000 2.800 74 N HA 0.133 4.873 4.740 -0.000 0.000 0.240 74 N C -1.900 173.578 175.510 -0.053 0.000 1.096 74 N CA -1.003 52.041 53.050 -0.009 0.000 0.877 74 N CB 2.392 40.884 38.487 0.009 0.000 1.138 74 N HN 0.028 nan 8.380 nan 0.000 0.509 75 P HA 0.002 nan 4.420 nan 0.000 0.221 75 P C 0.603 177.759 177.300 -0.240 0.000 1.150 75 P CA 0.843 63.547 63.100 -0.661 0.000 0.800 75 P CB 0.875 31.997 31.700 -0.963 0.000 0.787 76 G N -0.730 107.977 108.800 -0.154 0.000 2.727 76 G HA2 0.445 4.405 3.960 -0.000 0.000 0.289 76 G HA3 0.445 4.405 3.960 -0.000 0.000 0.289 76 G C -1.956 172.906 174.900 -0.064 0.000 1.418 76 G CA -0.446 44.602 45.100 -0.085 0.000 0.818 76 G HN 0.075 nan 8.290 nan 0.000 0.486 77 N N -1.156 117.514 118.700 -0.050 0.000 2.284 77 N HA 0.359 5.099 4.740 -0.000 0.000 0.300 77 N C 0.744 176.161 175.510 -0.155 0.000 1.047 77 N CA -0.722 52.294 53.050 -0.057 0.000 0.821 77 N CB 2.225 40.734 38.487 0.036 0.000 1.337 77 N HN 0.376 nan 8.380 nan 0.000 0.482 78 K N 1.384 121.573 120.400 -0.352 0.000 2.186 78 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 78 K C 0.020 176.243 176.600 -0.629 0.000 1.052 78 K CA 0.896 56.840 56.287 -0.572 0.000 0.965 78 K CB 0.045 32.008 32.500 -0.896 0.000 0.746 78 K HN 0.384 nan 8.250 nan 0.000 0.457 79 F N -0.193 119.678 119.950 -0.132 0.000 2.390 79 F HA 0.246 4.773 4.527 -0.000 0.000 0.314 79 F C 0.898 176.595 175.800 -0.172 0.000 1.012 79 F CA -1.257 56.572 58.000 -0.285 0.000 1.122 79 F CB -0.469 38.363 39.000 -0.280 0.000 1.829 79 F HN -0.201 nan 8.300 nan 0.000 0.557 80 Y N -0.102 120.369 120.300 0.285 0.000 2.326 80 Y HA 0.469 5.019 4.550 -0.000 0.000 0.333 80 Y C 0.807 176.808 175.900 0.170 0.000 1.240 80 Y CA -0.079 58.129 58.100 0.179 0.000 1.365 80 Y CB 0.209 38.771 38.460 0.170 0.000 1.289 80 Y HN 0.748 nan 8.280 nan 0.000 0.548 81 G N 1.687 110.668 108.800 0.302 0.000 2.603 81 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 81 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 81 G C -1.637 173.381 174.900 0.197 0.000 1.286 81 G CA -0.991 44.263 45.100 0.258 0.000 0.871 81 G HN 0.725 nan 8.290 nan 0.000 0.568 82 K N 0.459 120.990 120.400 0.218 0.000 2.244 82 K HA 0.561 4.881 4.320 -0.000 0.000 0.260 82 K C 0.006 176.741 176.600 0.225 0.000 0.951 82 K CA -0.984 55.408 56.287 0.174 0.000 0.826 82 K CB 0.726 33.295 32.500 0.115 0.000 1.108 82 K HN 0.358 nan 8.250 nan 0.000 0.433 83 K N 2.337 122.827 120.400 0.151 0.000 2.144 83 K HA 0.131 4.451 4.320 -0.000 0.000 0.270 83 K C 0.785 177.449 176.600 0.106 0.000 1.005 83 K CA -0.220 56.140 56.287 0.122 0.000 0.932 83 K CB 1.585 34.139 32.500 0.090 0.000 1.021 83 K HN 0.728 nan 8.250 nan 0.000 0.462 84 T N 0.515 115.114 114.554 0.075 0.000 2.595 84 T HA -0.140 4.210 4.350 -0.000 0.000 0.264 84 T C 1.153 175.892 174.700 0.066 0.000 1.058 84 T CA 1.766 63.902 62.100 0.059 0.000 1.166 84 T CB -0.370 68.509 68.868 0.019 0.000 0.863 84 T HN 0.896 nan 8.240 nan 0.000 0.415 85 G N 0.886 109.716 108.800 0.049 0.000 2.137 85 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 85 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 85 G C 0.207 175.120 174.900 0.023 0.000 1.002 85 G CA -0.017 45.109 45.100 0.043 0.000 0.702 85 G HN 1.143 nan 8.290 nan 0.000 0.515 86 C N -1.745 117.569 119.300 0.023 0.000 3.239 86 C HA 0.959 5.419 4.460 -0.000 0.000 0.317 86 C C 0.029 175.003 174.990 -0.026 0.000 1.310 86 C CA -0.670 58.353 59.018 0.007 0.000 1.371 86 C CB 1.634 29.445 27.740 0.119 0.000 1.714 86 C HN 1.772 nan 8.230 nan 0.000 0.473 87 V N -2.295 117.582 119.914 -0.062 0.000 3.114 87 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 87 V C -1.183 174.817 176.094 -0.157 0.000 1.168 87 V CA -0.806 61.430 62.300 -0.107 0.000 1.015 87 V CB 1.798 33.609 31.823 -0.021 0.000 1.050 87 V HN 0.839 nan 8.190 nan 0.000 0.433 88 F N 1.870 121.846 119.950 0.042 0.000 2.411 88 F HA 0.657 5.184 4.527 -0.000 0.000 0.355 88 F C 1.620 177.444 175.800 0.040 0.000 1.117 88 F CA 0.500 58.512 58.000 0.019 0.000 1.139 88 F CB 1.861 40.794 39.000 -0.111 0.000 1.120 88 F HN 0.807 nan 8.300 nan 0.000 0.493 89 G N 1.751 110.707 108.800 0.259 0.000 2.402 89 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.216 89 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.216 89 G C -0.039 174.965 174.900 0.174 0.000 1.162 89 G CA 0.980 46.190 45.100 0.184 0.000 0.777 89 G HN 0.667 nan 8.290 nan 0.000 0.539 90 D N -2.762 117.764 120.400 0.210 0.000 2.825 90 D HA 0.113 4.753 4.640 -0.000 0.000 0.327 90 D C 0.779 177.111 176.300 0.053 0.000 1.277 90 D CA -0.606 53.481 54.000 0.145 0.000 0.950 90 D CB 0.345 41.276 40.800 0.219 0.000 1.438 90 D HN -0.033 nan 8.370 nan 0.000 0.526 91 E N -1.231 118.918 120.200 -0.084 0.000 2.130 91 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 91 E C 0.954 177.369 176.600 -0.309 0.000 0.998 91 E CA 1.443 57.658 56.400 -0.309 0.000 0.806 91 E CB -0.162 29.211 29.700 -0.546 0.000 0.738 91 E HN 0.486 nan 8.360 nan 0.000 0.459 92 Y N -0.593 119.746 120.300 0.066 0.000 2.523 92 Y HA 0.089 4.639 4.550 -0.000 0.000 0.279 92 Y C 2.478 178.457 175.900 0.131 0.000 1.139 92 Y CA 0.234 58.377 58.100 0.072 0.000 1.296 92 Y CB 0.177 38.666 38.460 0.048 0.000 1.045 92 Y HN -0.032 nan 8.280 nan 0.000 0.538 93 S N 0.124 116.045 115.700 0.369 0.000 2.369 93 S HA -0.313 4.157 4.470 -0.000 0.000 0.225 93 S C 1.814 176.799 174.600 0.641 0.000 1.043 93 S CA 2.013 60.577 58.200 0.607 0.000 1.074 93 S CB -0.716 62.926 63.200 0.738 0.000 0.962 93 S HN 0.641 nan 8.310 nan 0.000 0.433 94 Y N 2.179 122.651 120.300 0.287 0.000 2.097 94 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 94 Y C 2.463 178.525 175.900 0.269 0.000 1.152 94 Y CA 1.873 60.126 58.100 0.255 0.000 1.136 94 Y CB -0.198 38.172 38.460 -0.151 0.000 0.975 94 Y HN 0.182 nan 8.280 nan 0.000 0.498 95 E N -0.841 119.415 120.200 0.094 0.000 2.268 95 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 95 E C 2.169 178.734 176.600 -0.058 0.000 0.995 95 E CA 1.213 57.610 56.400 -0.005 0.000 0.836 95 E CB -0.404 29.361 29.700 0.108 0.000 0.763 95 E HN 0.541 nan 8.360 nan 0.000 0.491 96 C N -0.726 118.508 119.300 -0.110 0.000 2.533 96 C HA 0.007 4.467 4.460 -0.000 0.000 0.272 96 C C 1.227 175.837 174.990 -0.634 0.000 1.371 96 C CA -0.060 58.721 59.018 -0.396 0.000 1.758 96 C CB -0.772 26.592 27.740 -0.626 0.000 1.972 96 C HN 0.348 nan 8.230 nan 0.000 0.522 97 Y N -0.103 120.153 120.300 -0.074 0.000 2.666 97 Y HA 0.217 4.767 4.550 -0.000 0.000 0.264 97 Y C 1.634 177.412 175.900 -0.205 0.000 1.054 97 Y CA -0.330 57.426 58.100 -0.572 0.000 1.121 97 Y CB -0.289 38.017 38.460 -0.257 0.000 1.190 97 Y HN 0.089 nan 8.280 nan 0.000 0.587 98 K N 1.510 121.905 120.400 -0.008 0.000 2.063 98 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 98 K C 1.820 178.518 176.600 0.163 0.000 1.048 98 K CA 1.965 58.189 56.287 -0.105 0.000 0.928 98 K CB 0.121 32.477 32.500 -0.239 0.000 0.713 98 K HN 0.471 nan 8.250 nan 0.000 0.442 99 E N -0.763 119.649 120.200 0.354 0.000 2.409 99 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 99 E C 1.397 178.242 176.600 0.409 0.000 1.024 99 E CA 0.559 57.178 56.400 0.364 0.000 0.861 99 E CB 0.027 29.935 29.700 0.346 0.000 0.788 99 E HN 0.417 nan 8.360 nan 0.000 0.521 100 F N -0.703 119.418 119.950 0.284 0.000 2.383 100 F HA 0.099 4.626 4.527 -0.000 0.000 0.287 100 F C 1.323 177.190 175.800 0.112 0.000 1.069 100 F CA 0.353 58.458 58.000 0.175 0.000 1.402 100 F CB -0.267 38.820 39.000 0.146 0.000 1.116 100 F HN -0.089 nan 8.300 nan 0.000 0.549 101 F N 1.457 121.420 119.950 0.020 0.000 2.186 101 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 101 F C 2.277 178.146 175.800 0.116 0.000 1.090 101 F CA 1.489 59.483 58.000 -0.011 0.000 1.307 101 F CB -0.995 38.252 39.000 0.411 0.000 1.019 101 F HN -0.015 nan 8.300 nan 0.000 0.489 102 D N 0.359 120.985 120.400 0.377 0.000 2.133 102 D HA -0.168 4.472 4.640 -0.000 0.000 0.195 102 D C 2.146 178.574 176.300 0.213 0.000 0.997 102 D CA 1.220 55.423 54.000 0.338 0.000 0.840 102 D CB -0.200 40.771 40.800 0.285 0.000 0.947 102 D HN 0.278 nan 8.370 nan 0.000 0.452 103 K N -0.101 120.365 120.400 0.109 0.000 2.057 103 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 103 K C 2.427 179.044 176.600 0.028 0.000 1.050 103 K CA 0.797 57.123 56.287 0.065 0.000 0.935 103 K CB -0.304 32.223 32.500 0.045 0.000 0.715 103 K HN 0.193 nan 8.250 nan 0.000 0.439 104 C N 1.072 120.319 119.300 -0.087 0.000 2.466 104 C HA -0.018 4.442 4.460 -0.000 0.000 0.278 104 C C 2.651 177.686 174.990 0.075 0.000 1.288 104 C CA 0.192 59.172 59.018 -0.063 0.000 1.722 104 C CB -0.694 26.925 27.740 -0.203 0.000 2.017 104 C HN 0.379 nan 8.230 nan 0.000 0.488 105 I N 0.996 121.673 120.570 0.179 0.000 2.087 105 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 105 I C 2.647 178.931 176.117 0.278 0.000 1.054 105 I CA 2.229 63.702 61.300 0.289 0.000 1.311 105 I CB -0.719 37.500 38.000 0.364 0.000 1.024 105 I HN 0.459 nan 8.210 nan 0.000 0.402 106 E N 0.796 121.149 120.200 0.255 0.000 2.204 106 E HA -0.295 4.055 4.350 -0.000 0.000 0.195 106 E C 2.082 178.810 176.600 0.214 0.000 0.990 106 E CA 1.387 57.939 56.400 0.253 0.000 0.821 106 E CB -0.005 29.821 29.700 0.209 0.000 0.750 106 E HN 0.542 nan 8.360 nan 0.000 0.477 107 E N 0.134 120.420 120.200 0.142 0.000 2.112 107 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 107 E C 2.033 178.652 176.600 0.032 0.000 0.979 107 E CA 0.677 57.147 56.400 0.116 0.000 0.814 107 E CB 0.015 29.769 29.700 0.089 0.000 0.762 107 E HN 0.350 nan 8.360 nan 0.000 0.460 108 I N 0.504 121.073 120.570 -0.003 0.000 2.193 108 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 108 I C 2.147 178.152 176.117 -0.185 0.000 1.084 108 I CA 0.938 62.215 61.300 -0.037 0.000 1.365 108 I CB -0.151 37.659 38.000 -0.315 0.000 1.064 108 I HN 0.222 nan 8.210 nan 0.000 0.410 109 H N -0.961 118.124 119.070 0.026 0.000 2.639 109 H HA 0.137 4.693 4.556 -0.000 0.000 0.267 109 H C 0.125 175.464 175.328 0.020 0.000 0.958 109 H CA 0.343 56.405 56.048 0.023 0.000 1.221 109 H CB 0.388 30.211 29.762 0.102 0.000 1.446 109 H HN 0.327 nan 8.280 nan 0.000 0.512 110 H N -1.648 117.604 119.070 0.303 0.000 2.969 110 H HA -0.185 4.371 4.556 -0.000 0.000 0.269 110 H C -0.472 175.016 175.328 0.266 0.000 1.230 110 H CA 0.576 56.758 56.048 0.223 0.000 1.123 110 H CB -2.608 27.253 29.762 0.166 0.000 1.289 110 H HN 0.248 nan 8.280 nan 0.000 0.364 111 F N 1.726 121.826 119.950 0.250 0.000 2.415 111 F HA 0.438 4.965 4.527 -0.000 0.000 0.348 111 F C 0.420 176.314 175.800 0.158 0.000 1.119 111 F CA -0.541 57.567 58.000 0.179 0.000 1.069 111 F CB 0.768 39.854 39.000 0.144 0.000 1.124 111 F HN -0.114 nan 8.300 nan 0.000 0.472 112 K N 7.227 127.476 120.400 -0.252 0.000 2.118 112 K HA 0.320 4.640 4.320 -0.000 0.000 0.254 112 K C -1.821 174.685 176.600 -0.156 0.000 0.961 112 K CA -1.760 54.460 56.287 -0.111 0.000 0.876 112 K CB 1.323 33.767 32.500 -0.094 0.000 1.077 112 K HN 0.332 nan 8.250 nan 0.000 0.440 113 P HA -0.186 nan 4.420 nan 0.000 0.222 113 P C 0.639 177.955 177.300 0.027 0.000 1.142 113 P CA 1.329 64.487 63.100 0.097 0.000 0.788 113 P CB 0.189 31.964 31.700 0.125 0.000 0.767 114 S N -3.122 112.547 115.700 -0.053 0.000 2.540 114 S HA 0.111 4.581 4.470 -0.000 0.000 0.218 114 S C 0.600 175.123 174.600 -0.128 0.000 0.977 114 S CA -0.497 57.671 58.200 -0.053 0.000 0.918 114 S CB -0.287 62.894 63.200 -0.032 0.000 0.806 114 S HN -0.067 nan 8.310 nan 0.000 0.496 115 D N 2.026 122.234 120.400 -0.319 0.000 2.348 115 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 115 D C -0.499 175.651 176.300 -0.251 0.000 1.110 115 D CA -0.003 53.696 54.000 -0.502 0.000 0.967 115 D CB 1.159 41.234 40.800 -1.208 0.000 1.139 115 D HN 0.225 nan 8.370 nan 0.000 0.466 116 K N 0.926 121.345 120.400 0.032 0.000 2.578 116 K HA 0.125 4.445 4.320 -0.000 0.000 0.250 116 K C -0.934 175.906 176.600 0.399 0.000 0.955 116 K CA -0.662 55.806 56.287 0.301 0.000 0.825 116 K CB 0.948 33.526 32.500 0.130 0.000 1.151 116 K HN 0.394 nan 8.250 nan 0.000 0.432 117 H N 4.848 124.122 119.070 0.339 0.000 3.094 117 H HA 0.064 4.620 4.556 -0.000 0.000 0.320 117 H C -1.971 173.390 175.328 0.056 0.000 1.000 117 H CA -0.372 55.724 56.048 0.081 0.000 1.413 117 H CB 0.659 30.301 29.762 -0.200 0.000 1.405 117 H HN 0.390 nan 8.280 nan 0.000 0.586 118 P HA 0.092 nan 4.420 nan 0.000 0.271 118 P C -0.687 176.440 177.300 -0.287 0.000 1.244 118 P CA -0.340 62.582 63.100 -0.296 0.000 0.793 118 P CB 0.478 32.018 31.700 -0.267 0.000 0.984 119 A N 1.957 124.708 122.820 -0.114 0.000 2.386 119 A HA 0.427 4.747 4.320 -0.000 0.000 0.246 119 A C -1.935 175.626 177.584 -0.038 0.000 1.089 119 A CA -0.939 51.070 52.037 -0.047 0.000 0.790 119 A CB -1.685 17.306 19.000 -0.015 0.000 1.042 119 A HN 0.430 nan 8.150 nan 0.000 0.497 120 P HA 0.268 nan 4.420 nan 0.000 0.269 120 P C -1.046 176.302 177.300 0.081 0.000 1.215 120 P CA 0.081 63.231 63.100 0.082 0.000 0.780 120 P CB 0.484 32.258 31.700 0.122 0.000 0.898 121 D N 1.935 122.409 120.400 0.123 0.000 2.421 121 D HA 0.259 4.899 4.640 -0.000 0.000 0.254 121 D C -0.519 175.915 176.300 0.223 0.000 1.238 121 D CA -0.219 53.864 54.000 0.138 0.000 0.919 121 D CB 0.473 41.347 40.800 0.122 0.000 1.152 121 D HN 0.203 nan 8.370 nan 0.000 0.552 122 L N 2.576 123.905 121.223 0.177 0.000 3.141 122 L HA 0.256 4.596 4.340 -0.000 0.000 0.267 122 L C 0.165 177.056 176.870 0.035 0.000 1.281 122 L CA -0.184 54.760 54.840 0.173 0.000 1.037 122 L CB 0.645 42.791 42.059 0.144 0.000 1.407 122 L HN 0.201 nan 8.230 nan 0.000 0.566 123 D N 0.062 120.501 120.400 0.065 0.000 2.428 123 D HA 0.077 4.717 4.640 -0.000 0.000 0.221 123 D C 1.169 177.463 176.300 -0.010 0.000 1.123 123 D CA -0.252 53.735 54.000 -0.021 0.000 0.869 123 D CB 0.953 41.741 40.800 -0.021 0.000 1.032 123 D HN 0.420 nan 8.370 nan 0.000 0.506 124 H N 1.980 120.923 119.070 -0.211 0.000 2.462 124 H HA 0.080 4.636 4.556 -0.000 0.000 0.292 124 H C 1.066 176.426 175.328 0.054 0.000 1.049 124 H CA 0.534 56.527 56.048 -0.091 0.000 1.334 124 H CB 0.190 29.745 29.762 -0.344 0.000 1.404 124 H HN 0.180 nan 8.280 nan 0.000 0.544 125 N N 1.084 119.454 118.700 -0.550 0.000 2.289 125 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 125 N C 1.323 176.772 175.510 -0.102 0.000 1.016 125 N CA 0.795 53.651 53.050 -0.324 0.000 0.872 125 N CB 0.020 38.290 38.487 -0.362 0.000 0.973 125 N HN 0.447 nan 8.380 nan 0.000 0.433 126 K N 0.753 121.123 120.400 -0.051 0.000 2.097 126 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 126 K C 0.809 177.435 176.600 0.044 0.000 1.050 126 K CA -0.168 56.122 56.287 0.006 0.000 0.938 126 K CB -0.648 31.869 32.500 0.030 0.000 0.718 126 K HN 0.105 nan 8.250 nan 0.000 0.442 127 L N 1.735 123.015 121.223 0.095 0.000 2.605 127 L HA -0.132 4.208 4.340 -0.000 0.000 0.296 127 L C -0.407 176.499 176.870 0.061 0.000 1.255 127 L CA 0.599 55.508 54.840 0.115 0.000 0.879 127 L CB 0.368 42.548 42.059 0.201 0.000 1.124 127 L HN -0.183 nan 8.230 nan 0.000 0.507 128 V N 6.224 126.164 119.914 0.043 0.000 2.328 128 V HA 0.757 4.877 4.120 -0.000 0.000 0.278 128 V C 0.753 176.841 176.094 -0.011 0.000 1.021 128 V CA 0.340 62.648 62.300 0.013 0.000 0.838 128 V CB -0.086 31.743 31.823 0.010 0.000 0.999 128 V HN 1.214 nan 8.190 nan 0.000 0.447 129 G N 3.982 112.758 108.800 -0.040 0.000 2.481 129 G HA2 0.340 4.300 3.960 -0.000 0.000 0.230 129 G HA3 0.340 4.300 3.960 -0.000 0.000 0.230 129 G C 0.689 175.505 174.900 -0.141 0.000 1.210 129 G CA -0.034 44.993 45.100 -0.121 0.000 0.936 129 G HN 2.115 nan 8.290 nan 0.000 0.583 130 G N -2.775 105.829 108.800 -0.326 0.000 2.163 130 G HA2 0.186 4.146 3.960 -0.000 0.000 0.213 130 G HA3 0.186 4.146 3.960 -0.000 0.000 0.213 130 G C 0.158 174.872 174.900 -0.310 0.000 0.991 130 G CA 0.861 45.821 45.100 -0.233 0.000 0.653 130 G HN 1.924 nan 8.290 nan 0.000 0.518 131 V N 1.188 120.790 119.914 -0.519 0.000 2.407 131 V HA 0.753 4.873 4.120 -0.000 0.000 0.291 131 V C -0.312 175.510 176.094 -0.453 0.000 1.018 131 V CA -0.776 61.347 62.300 -0.296 0.000 0.842 131 V CB 1.030 32.779 31.823 -0.124 0.000 0.996 131 V HN 0.238 nan 8.190 nan 0.000 0.426 132 F N 1.264 121.242 119.950 0.048 0.000 2.523 132 F HA 0.498 5.025 4.527 -0.000 0.000 0.329 132 F C 0.653 176.501 175.800 0.079 0.000 1.061 132 F CA -0.966 57.065 58.000 0.051 0.000 0.967 132 F CB 1.257 40.292 39.000 0.058 0.000 1.218 132 F HN 0.419 nan 8.300 nan 0.000 0.480 133 E N 0.995 121.375 120.200 0.300 0.000 2.452 133 E HA -0.084 4.266 4.350 -0.000 0.000 0.261 133 E C 0.216 176.979 176.600 0.271 0.000 0.987 133 E CA -0.059 56.503 56.400 0.270 0.000 0.926 133 E CB 0.541 30.454 29.700 0.354 0.000 0.934 133 E HN 0.568 nan 8.360 nan 0.000 0.452 134 D N 3.204 123.709 120.400 0.175 0.000 2.190 134 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 134 D C 1.446 177.798 176.300 0.087 0.000 0.992 134 D CA 1.137 55.209 54.000 0.119 0.000 0.854 134 D CB 0.110 40.956 40.800 0.077 0.000 0.936 134 D HN 0.413 nan 8.370 nan 0.000 0.462 135 K N -1.145 119.302 120.400 0.079 0.000 2.283 135 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 135 K C 1.014 177.432 176.600 -0.303 0.000 1.048 135 K CA 0.977 57.188 56.287 -0.126 0.000 0.948 135 K CB 0.168 32.548 32.500 -0.200 0.000 0.742 135 K HN 0.220 nan 8.250 nan 0.000 0.458 136 Y N -0.696 119.642 120.300 0.064 0.000 2.624 136 Y HA 0.144 4.694 4.550 -0.000 0.000 0.260 136 Y C 0.614 176.536 175.900 0.036 0.000 1.090 136 Y CA -0.462 57.668 58.100 0.051 0.000 1.347 136 Y CB 0.134 38.625 38.460 0.052 0.000 1.349 136 Y HN -0.359 nan 8.280 nan 0.000 0.502 137 V N 3.589 123.632 119.914 0.215 0.000 2.470 137 V HA 0.057 4.177 4.120 -0.000 0.000 0.276 137 V C 0.543 176.698 176.094 0.102 0.000 1.040 137 V CA -0.100 62.263 62.300 0.105 0.000 1.008 137 V CB 1.092 32.952 31.823 0.062 0.000 0.990 137 V HN 0.335 nan 8.190 nan 0.000 0.477 138 K N 2.598 123.046 120.400 0.081 0.000 2.348 138 K HA 0.232 4.552 4.320 -0.000 0.000 0.194 138 K C 0.503 177.103 176.600 -0.001 0.000 1.052 138 K CA 0.504 56.822 56.287 0.051 0.000 1.004 138 K CB 0.781 33.318 32.500 0.061 0.000 0.873 138 K HN 0.815 nan 8.250 nan 0.000 0.523 139 S N -1.033 114.649 115.700 -0.029 0.000 2.586 139 S HA 0.417 4.887 4.470 -0.000 0.000 0.277 139 S C -0.849 173.694 174.600 -0.095 0.000 1.131 139 S CA -1.079 57.063 58.200 -0.096 0.000 0.848 139 S CB 0.970 64.022 63.200 -0.247 0.000 1.091 139 S HN 0.060 nan 8.310 nan 0.000 0.453 140 C N 1.195 120.464 119.300 -0.052 0.000 2.562 140 C HA 0.987 5.447 4.460 -0.000 0.000 0.332 140 C C 0.021 174.986 174.990 -0.041 0.000 1.201 140 C CA -0.556 58.446 59.018 -0.025 0.000 1.803 140 C CB 1.717 29.488 27.740 0.052 0.000 2.328 140 C HN 1.097 nan 8.230 nan 0.000 0.500 141 R N 1.071 121.546 120.500 -0.041 0.000 2.643 141 R HA 0.782 5.122 4.340 -0.000 0.000 0.269 141 R C -2.254 174.007 176.300 -0.066 0.000 1.037 141 R CA -0.432 55.644 56.100 -0.040 0.000 0.894 141 R CB 1.097 31.355 30.300 -0.070 0.000 1.238 141 R HN 0.799 nan 8.270 nan 0.000 0.459 142 I N 4.464 124.990 120.570 -0.072 0.000 2.571 142 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 142 I C -0.528 175.464 176.117 -0.207 0.000 1.134 142 I CA -0.778 60.385 61.300 -0.229 0.000 1.052 142 I CB 1.689 39.488 38.000 -0.334 0.000 1.237 142 I HN 0.567 nan 8.210 nan 0.000 0.435 143 R N 5.946 126.311 120.500 -0.225 0.000 2.919 143 R HA 0.936 5.276 4.340 -0.000 0.000 0.260 143 R C -1.343 174.942 176.300 -0.025 0.000 1.067 143 R CA -0.311 55.747 56.100 -0.070 0.000 1.003 143 R CB 2.328 32.533 30.300 -0.158 0.000 1.192 143 R HN 0.820 nan 8.270 nan 0.000 0.488 144 C N -0.874 118.499 119.300 0.121 0.000 3.307 144 C HA 0.844 5.304 4.460 -0.000 0.000 0.333 144 C C -0.243 174.758 174.990 0.017 0.000 1.291 144 C CA -0.256 58.817 59.018 0.091 0.000 1.273 144 C CB 1.223 29.123 27.740 0.267 0.000 1.580 144 C HN 0.985 nan 8.230 nan 0.000 0.481 145 G N 1.688 110.478 108.800 -0.017 0.000 2.441 145 G HA2 0.854 4.814 3.960 -0.000 0.000 0.334 145 G HA3 0.854 4.814 3.960 -0.000 0.000 0.334 145 G C -1.192 173.652 174.900 -0.093 0.000 1.161 145 G CA -0.514 44.561 45.100 -0.042 0.000 0.935 145 G HN 0.925 nan 8.290 nan 0.000 0.488 146 R N -0.671 119.769 120.500 -0.100 0.000 2.817 146 R HA 0.708 5.048 4.340 -0.000 0.000 0.268 146 R C -0.930 175.331 176.300 -0.065 0.000 1.027 146 R CA -0.745 55.266 56.100 -0.149 0.000 0.928 146 R CB 1.678 31.838 30.300 -0.232 0.000 1.228 146 R HN 0.550 nan 8.270 nan 0.000 0.469 147 S N -0.409 115.267 115.700 -0.041 0.000 2.638 147 S HA 0.546 5.016 4.470 -0.000 0.000 0.302 147 S C -0.802 173.889 174.600 0.151 0.000 1.096 147 S CA -0.674 57.568 58.200 0.070 0.000 0.953 147 S CB 2.346 65.515 63.200 -0.053 0.000 1.107 147 S HN 0.225 nan 8.310 nan 0.000 0.503 148 V N 2.826 122.941 119.914 0.335 0.000 2.275 148 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 148 V C 0.258 176.400 176.094 0.081 0.000 1.028 148 V CA -0.703 61.652 62.300 0.091 0.000 0.810 148 V CB 0.701 32.452 31.823 -0.119 0.000 1.043 148 V HN 0.829 nan 8.190 nan 0.000 0.453 149 K N 4.074 124.509 120.400 0.058 0.000 2.569 149 K HA 0.147 4.467 4.320 -0.000 0.000 0.280 149 K C 1.095 177.717 176.600 0.036 0.000 0.984 149 K CA 1.376 57.684 56.287 0.035 0.000 1.064 149 K CB 0.065 32.583 32.500 0.029 0.000 0.866 149 K HN 1.058 nan 8.250 nan 0.000 0.492 150 G N 1.248 110.066 108.800 0.030 0.000 2.141 150 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.231 150 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.231 150 G C -0.463 174.475 174.900 0.064 0.000 0.984 150 G CA -0.067 45.064 45.100 0.052 0.000 0.660 150 G HN 0.642 nan 8.290 nan 0.000 0.525 151 V N 0.348 120.307 119.914 0.076 0.000 2.777 151 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 151 V C 1.012 177.212 176.094 0.176 0.000 1.112 151 V CA -0.598 61.756 62.300 0.089 0.000 0.917 151 V CB 1.715 33.534 31.823 -0.006 0.000 1.018 151 V HN 0.541 nan 8.190 nan 0.000 0.426 152 C N 5.217 124.613 119.300 0.161 0.000 2.745 152 C HA 0.122 4.582 4.460 -0.000 0.000 0.402 152 C C 0.762 175.883 174.990 0.218 0.000 1.261 152 C CA -0.222 58.896 59.018 0.167 0.000 1.908 152 C CB -0.817 27.007 27.740 0.140 0.000 2.707 152 C HN 0.638 nan 8.230 nan 0.000 0.672 153 L N 3.696 124.964 121.223 0.074 0.000 2.456 153 L HA 0.215 4.555 4.340 -0.000 0.000 0.257 153 L C -1.197 175.677 176.870 0.007 0.000 1.162 153 L CA -1.297 53.468 54.840 -0.125 0.000 0.808 153 L CB -0.082 41.891 42.059 -0.144 0.000 1.136 153 L HN 0.413 nan 8.230 nan 0.000 0.466 154 P HA -0.198 nan 4.420 nan 0.000 0.220 154 P C -1.451 175.883 177.300 0.056 0.000 1.155 154 P CA 1.755 64.883 63.100 0.047 0.000 0.880 154 P CB -0.862 30.845 31.700 0.012 0.000 0.790 155 P HA -0.104 nan 4.420 nan 0.000 0.220 155 P C 0.958 178.293 177.300 0.060 0.000 1.148 155 P CA 2.064 65.195 63.100 0.050 0.000 0.803 155 P CB -0.282 31.444 31.700 0.044 0.000 0.782 156 A N -0.733 122.131 122.820 0.072 0.000 2.211 156 A HA 0.252 4.572 4.320 -0.000 0.000 0.208 156 A C 1.364 178.996 177.584 0.080 0.000 1.250 156 A CA -0.134 51.950 52.037 0.077 0.000 0.935 156 A CB -0.807 18.248 19.000 0.091 0.000 0.982 156 A HN 0.189 nan 8.150 nan 0.000 0.490 157 M N 0.841 120.497 119.600 0.093 0.000 2.231 157 M HA 0.288 4.768 4.480 -0.000 0.000 0.299 157 M C 0.449 176.788 176.300 0.064 0.000 1.076 157 M CA 0.656 56.011 55.300 0.092 0.000 1.152 157 M CB -0.032 32.644 32.600 0.126 0.000 1.414 157 M HN 0.315 nan 8.290 nan 0.000 0.439 158 S N 1.355 117.085 115.700 0.050 0.000 2.666 158 S HA 0.422 4.892 4.470 -0.000 0.000 0.279 158 S C 0.810 175.423 174.600 0.023 0.000 1.149 158 S CA -0.838 57.383 58.200 0.035 0.000 1.020 158 S CB 1.283 64.501 63.200 0.030 0.000 1.127 158 S HN 0.842 nan 8.310 nan 0.000 0.537 159 R N -0.285 120.226 120.500 0.018 0.000 2.115 159 R HA 0.060 4.400 4.340 -0.000 0.000 0.226 159 R C 2.461 178.759 176.300 -0.004 0.000 1.100 159 R CA 1.098 57.203 56.100 0.007 0.000 0.980 159 R CB -0.782 29.525 30.300 0.011 0.000 0.875 159 R HN 0.768 nan 8.270 nan 0.000 0.445 160 A N 1.226 124.046 122.820 -0.001 0.000 1.897 160 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 160 A C 1.836 179.406 177.584 -0.023 0.000 1.181 160 A CA 1.070 53.101 52.037 -0.010 0.000 0.620 160 A CB -0.234 18.765 19.000 -0.002 0.000 0.821 160 A HN 0.258 nan 8.150 nan 0.000 0.443 161 E N -0.541 119.649 120.200 -0.017 0.000 2.058 161 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 161 E C 2.325 178.880 176.600 -0.074 0.000 0.997 161 E CA 1.281 57.658 56.400 -0.038 0.000 0.801 161 E CB -0.217 29.478 29.700 -0.007 0.000 0.746 161 E HN 0.547 nan 8.360 nan 0.000 0.450 162 R N 0.960 121.432 120.500 -0.048 0.000 2.080 162 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 162 R C 2.413 178.665 176.300 -0.079 0.000 1.137 162 R CA 1.613 57.676 56.100 -0.061 0.000 0.943 162 R CB -0.013 30.269 30.300 -0.029 0.000 0.846 162 R HN 0.024 nan 8.270 nan 0.000 0.431 163 R N 0.185 120.650 120.500 -0.058 0.000 2.080 163 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 163 R C 2.372 178.623 176.300 -0.083 0.000 1.137 163 R CA 1.730 57.796 56.100 -0.056 0.000 0.943 163 R CB -0.686 29.593 30.300 -0.035 0.000 0.846 163 R HN 0.188 nan 8.270 nan 0.000 0.431 164 L N 0.710 121.882 121.223 -0.084 0.000 1.990 164 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 164 L C 2.077 178.847 176.870 -0.166 0.000 1.072 164 L CA 1.721 56.499 54.840 -0.103 0.000 0.755 164 L CB -0.540 41.469 42.059 -0.083 0.000 0.889 164 L HN -0.013 nan 8.230 nan 0.000 0.432 165 V N -0.063 119.730 119.914 -0.203 0.000 2.324 165 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 165 V C 2.666 178.614 176.094 -0.243 0.000 1.060 165 V CA 2.231 64.365 62.300 -0.277 0.000 1.042 165 V CB -0.665 30.938 31.823 -0.366 0.000 0.650 165 V HN 0.658 nan 8.190 nan 0.000 0.450 166 E N -0.349 119.738 120.200 -0.187 0.000 2.051 166 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 166 E C 2.404 178.863 176.600 -0.236 0.000 0.991 166 E CA 1.163 57.447 56.400 -0.193 0.000 0.799 166 E CB -0.067 29.568 29.700 -0.108 0.000 0.748 166 E HN 0.338 nan 8.360 nan 0.000 0.449 167 K N 0.569 120.865 120.400 -0.174 0.000 1.978 167 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 167 K C 2.196 178.683 176.600 -0.189 0.000 1.049 167 K CA 1.294 57.490 56.287 -0.152 0.000 0.939 167 K CB -0.782 31.656 32.500 -0.103 0.000 0.721 167 K HN 0.094 nan 8.250 nan 0.000 0.441 168 V N 0.968 120.743 119.914 -0.231 0.000 2.252 168 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 168 V C 2.540 178.453 176.094 -0.302 0.000 1.056 168 V CA 1.876 63.983 62.300 -0.322 0.000 1.022 168 V CB -0.329 31.116 31.823 -0.630 0.000 0.641 168 V HN 0.085 nan 8.190 nan 0.000 0.445 169 V N 0.534 120.262 119.914 -0.310 0.000 2.323 169 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 169 V C 2.630 178.546 176.094 -0.297 0.000 1.041 169 V CA 2.038 64.169 62.300 -0.282 0.000 1.025 169 V CB -0.720 30.949 31.823 -0.256 0.000 0.656 169 V HN 0.756 nan 8.190 nan 0.000 0.451 170 S N 0.060 115.545 115.700 -0.358 0.000 2.423 170 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 170 S C 1.557 176.025 174.600 -0.220 0.000 1.014 170 S CA 1.540 59.506 58.200 -0.391 0.000 0.965 170 S CB -0.515 62.259 63.200 -0.710 0.000 0.785 170 S HN 0.555 nan 8.310 nan 0.000 0.495 171 D N 2.386 122.679 120.400 -0.178 0.000 2.144 171 D HA 0.134 4.774 4.640 -0.000 0.000 0.200 171 D C 2.212 178.457 176.300 -0.092 0.000 0.978 171 D CA 1.365 55.304 54.000 -0.101 0.000 0.833 171 D CB -0.591 40.165 40.800 -0.073 0.000 0.961 171 D HN 0.566 nan 8.370 nan 0.000 0.470 172 A N 0.381 123.127 122.820 -0.125 0.000 1.897 172 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 172 A C 2.236 179.723 177.584 -0.162 0.000 1.181 172 A CA 0.580 52.550 52.037 -0.112 0.000 0.620 172 A CB -0.719 18.219 19.000 -0.104 0.000 0.821 172 A HN 0.193 nan 8.150 nan 0.000 0.443 173 L N -0.243 120.818 121.223 -0.270 0.000 2.265 173 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 173 L C 2.564 179.330 176.870 -0.173 0.000 1.117 173 L CA 0.707 55.289 54.840 -0.430 0.000 0.782 173 L CB -0.507 40.993 42.059 -0.932 0.000 0.914 173 L HN 0.501 nan 8.230 nan 0.000 0.441 174 G N -0.495 108.271 108.800 -0.056 0.000 2.509 174 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 174 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 174 G C 1.491 176.410 174.900 0.031 0.000 1.124 174 G CA 0.605 45.732 45.100 0.046 0.000 0.776 174 G HN 0.497 nan 8.290 nan 0.000 0.547 175 G N 0.071 108.863 108.800 -0.014 0.000 2.712 175 G HA2 0.191 4.151 3.960 -0.000 0.000 0.212 175 G HA3 0.191 4.151 3.960 -0.000 0.000 0.212 175 G C 0.689 175.585 174.900 -0.005 0.000 1.142 175 G CA -0.479 44.613 45.100 -0.014 0.000 0.789 175 G HN 0.379 nan 8.290 nan 0.000 0.535 176 L N 1.349 122.578 121.223 0.010 0.000 2.499 176 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 176 L C 0.293 177.200 176.870 0.062 0.000 1.195 176 L CA 0.139 54.999 54.840 0.033 0.000 0.882 176 L CB 0.689 42.803 42.059 0.093 0.000 1.133 176 L HN 0.007 nan 8.230 nan 0.000 0.483 177 K N 2.048 122.460 120.400 0.019 0.000 2.313 177 K HA 0.684 5.004 4.320 -0.000 0.000 0.235 177 K C 0.430 177.032 176.600 0.003 0.000 1.035 177 K CA 0.041 56.336 56.287 0.014 0.000 0.868 177 K CB 1.507 34.005 32.500 -0.004 0.000 1.232 177 K HN 0.705 nan 8.250 nan 0.000 0.459 178 G N 1.769 110.570 108.800 0.001 0.000 2.566 178 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.280 178 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.280 178 G C 0.422 175.320 174.900 -0.003 0.000 1.225 178 G CA 0.816 45.912 45.100 -0.008 0.000 0.966 178 G HN 0.770 nan 8.290 nan 0.000 0.560 179 D N 0.611 121.002 120.400 -0.016 0.000 2.371 179 D HA 0.026 4.665 4.640 -0.000 0.000 0.221 179 D C 2.213 178.509 176.300 -0.007 0.000 0.986 179 D CA 1.126 55.120 54.000 -0.010 0.000 0.899 179 D CB -0.179 40.612 40.800 -0.014 0.000 0.902 179 D HN 0.487 nan 8.370 nan 0.000 0.530 180 L N -0.173 121.033 121.223 -0.028 0.000 2.607 180 L HA 0.337 4.677 4.340 -0.000 0.000 0.228 180 L C 1.104 178.107 176.870 0.221 0.000 1.123 180 L CA -0.298 54.531 54.840 -0.019 0.000 0.890 180 L CB -0.101 41.810 42.059 -0.247 0.000 1.103 180 L HN -0.013 nan 8.230 nan 0.000 0.468 181 A N 0.175 123.080 122.820 0.143 0.000 2.388 181 A HA 0.600 4.920 4.320 -0.000 0.000 0.257 181 A C 0.498 178.130 177.584 0.080 0.000 1.095 181 A CA 0.557 52.706 52.037 0.187 0.000 0.791 181 A CB 0.500 19.552 19.000 0.088 0.000 1.029 181 A HN 0.307 nan 8.150 nan 0.000 0.489 182 G N 0.476 109.307 108.800 0.053 0.000 2.677 182 G HA2 0.567 4.527 3.960 -0.000 0.000 0.283 182 G HA3 0.567 4.527 3.960 -0.000 0.000 0.283 182 G C -1.102 173.579 174.900 -0.365 0.000 1.221 182 G CA -0.325 44.530 45.100 -0.407 0.000 0.851 182 G HN 0.803 nan 8.290 nan 0.000 0.504 183 K N -1.050 118.896 120.400 -0.757 0.000 2.532 183 K HA 0.496 4.816 4.320 -0.000 0.000 0.265 183 K C -1.984 174.222 176.600 -0.657 0.000 0.948 183 K CA -0.790 55.167 56.287 -0.550 0.000 0.842 183 K CB 2.685 34.812 32.500 -0.621 0.000 1.392 183 K HN 0.460 nan 8.250 nan 0.000 0.436 184 Y N 2.268 122.346 120.300 -0.369 0.000 2.316 184 Y HA 0.311 4.861 4.550 -0.000 0.000 0.331 184 Y C -1.456 174.145 175.900 -0.498 0.000 1.083 184 Y CA -0.121 57.876 58.100 -0.171 0.000 1.206 184 Y CB 0.549 39.055 38.460 0.077 0.000 1.195 184 Y HN 0.399 nan 8.280 nan 0.000 0.497 185 Y N 7.532 127.498 120.300 -0.557 0.000 2.555 185 Y HA 0.364 4.914 4.550 -0.000 0.000 0.326 185 Y C -2.276 173.179 175.900 -0.741 0.000 0.984 185 Y CA -2.842 54.952 58.100 -0.510 0.000 1.298 185 Y CB 0.655 38.964 38.460 -0.252 0.000 1.094 185 Y HN 0.509 nan 8.280 nan 0.000 0.500 186 P HA -0.002 nan 4.420 nan 0.000 0.271 186 P C 0.498 177.704 177.300 -0.157 0.000 1.218 186 P CA -0.268 62.583 63.100 -0.414 0.000 0.780 186 P CB 1.915 33.522 31.700 -0.155 0.000 0.901 187 L N 3.153 124.323 121.223 -0.089 0.000 2.240 187 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 187 L C 2.479 179.336 176.870 -0.021 0.000 1.106 187 L CA 2.231 57.044 54.840 -0.044 0.000 0.793 187 L CB -1.590 40.454 42.059 -0.024 0.000 0.927 187 L HN 0.473 nan 8.230 nan 0.000 0.446 188 T N -4.932 109.604 114.554 -0.029 0.000 3.025 188 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 188 T C 1.369 176.071 174.700 0.004 0.000 1.126 188 T CA 1.524 63.620 62.100 -0.006 0.000 1.105 188 T CB -0.658 68.206 68.868 -0.006 0.000 0.884 188 T HN 0.482 nan 8.240 nan 0.000 0.522 189 T N -2.616 111.934 114.554 -0.006 0.000 3.004 189 T HA 0.426 4.776 4.350 -0.000 0.000 0.266 189 T C 0.375 175.075 174.700 0.000 0.000 0.986 189 T CA -0.613 61.487 62.100 -0.000 0.000 0.902 189 T CB -0.170 68.696 68.868 -0.002 0.000 1.118 189 T HN 0.362 nan 8.240 nan 0.000 0.522 190 M N 4.406 124.002 119.600 -0.007 0.000 2.185 190 M HA 0.322 4.802 4.480 -0.000 0.000 0.357 190 M C -0.119 176.177 176.300 -0.007 0.000 1.260 190 M CA -0.731 54.561 55.300 -0.013 0.000 1.124 190 M CB 0.709 33.289 32.600 -0.032 0.000 1.600 190 M HN 0.306 nan 8.290 nan 0.000 0.467 191 N N 3.374 122.067 118.700 -0.011 0.000 2.381 191 N HA -0.021 4.719 4.740 -0.000 0.000 0.254 191 N C 0.194 175.697 175.510 -0.012 0.000 1.264 191 N CA -0.177 52.869 53.050 -0.007 0.000 0.942 191 N CB 0.532 39.014 38.487 -0.009 0.000 1.190 191 N HN 0.849 nan 8.380 nan 0.000 0.495 192 E N 0.579 120.776 120.200 -0.006 0.000 2.077 192 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 192 E C 1.076 177.662 176.600 -0.023 0.000 0.989 192 E CA 1.400 57.795 56.400 -0.009 0.000 0.800 192 E CB 0.071 29.768 29.700 -0.006 0.000 0.746 192 E HN 0.635 nan 8.360 nan 0.000 0.452 193 K N 0.227 120.613 120.400 -0.024 0.000 2.155 193 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 193 K C 1.642 178.219 176.600 -0.038 0.000 1.052 193 K CA 1.378 57.648 56.287 -0.029 0.000 0.948 193 K CB 0.135 32.620 32.500 -0.024 0.000 0.728 193 K HN 0.127 nan 8.250 nan 0.000 0.448 194 D N 0.219 120.592 120.400 -0.044 0.000 2.277 194 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 194 D C 1.797 178.054 176.300 -0.072 0.000 0.962 194 D CA 0.846 54.809 54.000 -0.061 0.000 0.865 194 D CB 0.173 40.929 40.800 -0.073 0.000 0.939 194 D HN 0.269 nan 8.370 nan 0.000 0.510 195 Q N 0.612 120.373 119.800 -0.064 0.000 2.123 195 Q HA -0.072 4.268 4.340 -0.000 0.000 0.196 195 Q C 1.644 177.596 176.000 -0.080 0.000 0.958 195 Q CA 0.831 56.586 55.803 -0.079 0.000 0.841 195 Q CB 0.202 28.907 28.738 -0.054 0.000 0.915 195 Q HN 0.180 nan 8.270 nan 0.000 0.455 196 E N 0.157 120.320 120.200 -0.063 0.000 2.160 196 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 196 E C 1.909 178.467 176.600 -0.071 0.000 0.991 196 E CA 1.254 57.615 56.400 -0.066 0.000 0.810 196 E CB 0.051 29.719 29.700 -0.053 0.000 0.742 196 E HN 0.304 nan 8.360 nan 0.000 0.466 197 Q N 0.450 120.216 119.800 -0.057 0.000 2.269 197 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 197 Q C 1.851 177.837 176.000 -0.023 0.000 0.946 197 Q CA 0.654 56.431 55.803 -0.044 0.000 0.877 197 Q CB 0.196 28.916 28.738 -0.030 0.000 0.963 197 Q HN 0.254 nan 8.270 nan 0.000 0.472 198 L N -0.534 120.675 121.223 -0.023 0.000 2.131 198 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 198 L C 2.036 178.911 176.870 0.008 0.000 1.087 198 L CA 0.724 55.593 54.840 0.047 0.000 0.767 198 L CB -0.250 41.795 42.059 -0.022 0.000 0.917 198 L HN 0.264 nan 8.230 nan 0.000 0.441 199 I N -0.590 119.930 120.570 -0.084 0.000 2.252 199 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 199 I C 2.686 178.685 176.117 -0.196 0.000 1.102 199 I CA 1.007 62.235 61.300 -0.120 0.000 1.385 199 I CB -0.291 37.632 38.000 -0.128 0.000 1.064 199 I HN 0.264 nan 8.210 nan 0.000 0.414 200 E N 0.872 120.959 120.200 -0.188 0.000 2.153 200 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 200 E C 0.629 176.995 176.600 -0.390 0.000 0.988 200 E CA 1.186 57.435 56.400 -0.252 0.000 0.811 200 E CB -0.077 29.536 29.700 -0.145 0.000 0.746 200 E HN 0.435 nan 8.360 nan 0.000 0.466 201 D N 0.084 120.316 120.400 -0.281 0.000 2.587 201 D HA 0.037 4.677 4.640 -0.000 0.000 0.233 201 D C -0.258 175.682 176.300 -0.601 0.000 1.213 201 D CA -0.135 53.686 54.000 -0.298 0.000 0.827 201 D CB -0.188 40.541 40.800 -0.119 0.000 1.006 201 D HN 0.306 nan 8.370 nan 0.000 0.490 202 H N -1.206 117.628 119.070 -0.393 0.000 3.047 202 H HA -0.215 4.341 4.556 -0.000 0.000 0.263 202 H C 0.530 175.718 175.328 -0.233 0.000 1.168 202 H CA 0.523 56.388 56.048 -0.304 0.000 1.152 202 H CB -1.804 27.767 29.762 -0.319 0.000 1.278 202 H HN 0.281 nan 8.280 nan 0.000 0.339 203 F N -0.018 120.021 119.950 0.148 0.000 2.383 203 F HA 0.216 4.743 4.527 -0.000 0.000 0.287 203 F C 1.306 177.311 175.800 0.341 0.000 1.069 203 F CA 0.089 58.191 58.000 0.170 0.000 1.402 203 F CB 0.293 39.300 39.000 0.013 0.000 1.116 203 F HN 0.031 nan 8.300 nan 0.000 0.549 204 L N 0.610 122.006 121.223 0.289 0.000 2.331 204 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 204 L C -0.321 176.366 176.870 -0.306 0.000 1.022 204 L CA -1.459 53.321 54.840 -0.099 0.000 0.812 204 L CB 0.458 42.330 42.059 -0.312 0.000 1.257 204 L HN 0.044 nan 8.230 nan 0.000 0.435 205 F N 0.657 120.171 119.950 -0.727 0.000 2.589 205 F HA 0.345 4.872 4.527 -0.000 0.000 0.352 205 F C 0.699 176.340 175.800 -0.265 0.000 1.168 205 F CA -0.750 56.808 58.000 -0.736 0.000 1.353 205 F CB -0.512 37.826 39.000 -1.102 0.000 1.116 205 F HN 0.707 nan 8.300 nan 0.000 0.608 206 E N 1.459 121.681 120.200 0.037 0.000 2.410 206 E HA 0.185 4.535 4.350 -0.000 0.000 0.255 206 E C -0.641 175.973 176.600 0.023 0.000 1.194 206 E CA -0.938 55.458 56.400 -0.007 0.000 0.955 206 E CB 0.455 30.133 29.700 -0.036 0.000 0.988 206 E HN 0.630 nan 8.360 nan 0.000 0.461 207 K N 0.799 121.158 120.400 -0.068 0.000 2.397 207 K HA 0.030 4.350 4.320 -0.000 0.000 0.265 207 K C -1.767 174.621 176.600 -0.353 0.000 0.982 207 K CA -0.959 55.221 56.287 -0.178 0.000 0.931 207 K CB 0.040 32.440 32.500 -0.166 0.000 0.943 207 K HN 0.497 nan 8.250 nan 0.000 0.501 208 P HA -0.032 nan 4.420 nan 0.000 0.232 208 P C -0.223 176.827 177.300 -0.416 0.000 1.738 208 P CA 0.487 63.072 63.100 -0.860 0.000 0.948 208 P CB -0.506 30.324 31.700 -1.450 0.000 1.943 209 T N -4.409 109.991 114.554 -0.255 0.000 3.111 209 T HA 0.239 4.589 4.350 -0.000 0.000 0.284 209 T C 0.925 175.576 174.700 -0.082 0.000 0.983 209 T CA -0.257 61.752 62.100 -0.150 0.000 0.900 209 T CB -0.075 68.721 68.868 -0.120 0.000 1.132 209 T HN 0.136 nan 8.240 nan 0.000 0.531 210 G N 0.834 109.587 108.800 -0.078 0.000 2.356 210 G HA2 0.495 4.455 3.960 -0.000 0.000 0.273 210 G HA3 0.495 4.455 3.960 -0.000 0.000 0.273 210 G C 1.199 176.093 174.900 -0.010 0.000 1.213 210 G CA -0.128 44.958 45.100 -0.023 0.000 0.955 210 G HN 0.430 nan 8.290 nan 0.000 0.454 211 A N 3.435 126.264 122.820 0.016 0.000 1.940 211 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 211 A C 2.313 179.902 177.584 0.008 0.000 1.190 211 A CA 2.067 54.110 52.037 0.010 0.000 0.647 211 A CB -0.439 18.574 19.000 0.021 0.000 0.821 211 A HN 0.989 nan 8.150 nan 0.000 0.457 212 L N -0.794 120.440 121.223 0.018 0.000 1.976 212 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 212 L C 2.281 179.157 176.870 0.010 0.000 1.071 212 L CA 2.372 57.222 54.840 0.016 0.000 0.746 212 L CB -0.850 41.224 42.059 0.025 0.000 0.890 212 L HN 0.370 nan 8.230 nan 0.000 0.432 213 L N -0.328 120.899 121.223 0.007 0.000 1.978 213 L HA -0.285 4.055 4.340 -0.000 0.000 0.218 213 L C 2.649 179.524 176.870 0.009 0.000 1.075 213 L CA 3.006 57.852 54.840 0.010 0.000 0.767 213 L CB -1.113 40.942 42.059 -0.007 0.000 0.890 213 L HN 0.715 nan 8.230 nan 0.000 0.434 214 T N -4.275 110.272 114.554 -0.011 0.000 2.770 214 T HA -0.172 4.178 4.350 -0.000 0.000 0.263 214 T C 1.867 176.567 174.700 -0.000 0.000 1.039 214 T CA 1.759 63.852 62.100 -0.012 0.000 1.142 214 T CB -1.425 67.420 68.868 -0.038 0.000 0.868 214 T HN 0.600 nan 8.240 nan 0.000 0.435 215 T N 1.504 116.056 114.554 -0.003 0.000 2.788 215 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 215 T C 2.339 177.039 174.700 -0.001 0.000 1.044 215 T CA 1.703 63.801 62.100 -0.003 0.000 1.139 215 T CB -1.006 67.859 68.868 -0.004 0.000 0.867 215 T HN 0.633 nan 8.240 nan 0.000 0.454 216 S N 0.709 116.411 115.700 0.003 0.000 2.461 216 S HA 0.420 4.890 4.470 -0.000 0.000 0.228 216 S C 1.942 176.552 174.600 0.017 0.000 1.005 216 S CA 0.480 58.683 58.200 0.004 0.000 0.942 216 S CB -0.348 62.855 63.200 0.006 0.000 0.776 216 S HN 1.189 nan 8.310 nan 0.000 0.514 217 G N -0.347 108.469 108.800 0.027 0.000 2.227 217 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.168 217 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.168 217 G C 0.424 175.359 174.900 0.059 0.000 1.006 217 G CA -0.193 44.931 45.100 0.040 0.000 0.684 217 G HN 0.539 nan 8.290 nan 0.000 0.489 218 C N 1.655 120.993 119.300 0.062 0.000 2.524 218 C HA 0.667 5.127 4.460 -0.000 0.000 0.301 218 C C 2.097 177.184 174.990 0.161 0.000 1.296 218 C CA 0.797 59.870 59.018 0.090 0.000 1.683 218 C CB -1.080 26.701 27.740 0.070 0.000 1.764 218 C HN 0.880 nan 8.230 nan 0.000 0.597 219 A N -0.129 122.778 122.820 0.145 0.000 2.545 219 A HA 0.281 4.601 4.320 -0.000 0.000 0.263 219 A C 0.607 178.323 177.584 0.219 0.000 1.202 219 A CA -0.341 51.822 52.037 0.211 0.000 0.959 219 A CB 0.016 19.041 19.000 0.040 0.000 1.124 219 A HN 0.579 nan 8.150 nan 0.000 0.543 220 R N 1.217 121.813 120.500 0.160 0.000 2.590 220 R HA 0.295 4.635 4.340 -0.000 0.000 0.274 220 R C -0.337 176.054 176.300 0.151 0.000 1.061 220 R CA 0.330 56.507 56.100 0.128 0.000 1.081 220 R CB 0.175 30.526 30.300 0.085 0.000 0.984 220 R HN 0.289 nan 8.270 nan 0.000 0.448 221 D N -0.531 119.950 120.400 0.135 0.000 3.028 221 D HA -0.227 4.413 4.640 -0.000 0.000 0.207 221 D C -0.537 175.849 176.300 0.144 0.000 1.100 221 D CA 0.817 54.882 54.000 0.109 0.000 0.995 221 D CB -1.065 39.770 40.800 0.059 0.000 1.108 221 D HN 0.570 nan 8.370 nan 0.000 0.421 222 W N 2.598 123.908 121.300 0.017 0.000 2.343 222 W HA 0.118 4.778 4.660 -0.000 0.000 0.337 222 W C -1.361 175.174 176.519 0.027 0.000 1.320 222 W CA -0.004 57.355 57.345 0.023 0.000 1.290 222 W CB 0.293 29.764 29.460 0.019 0.000 1.206 222 W HN 0.025 nan 8.180 nan 0.000 0.565 223 P HA 0.006 nan 4.420 nan 0.000 0.266 223 P C -0.138 176.975 177.300 -0.312 0.000 1.561 223 P CA -0.068 62.735 63.100 -0.494 0.000 1.089 223 P CB -0.043 31.482 31.700 -0.292 0.000 1.534 224 D N 1.667 121.988 120.400 -0.132 0.000 2.554 224 D HA 0.040 4.680 4.640 -0.000 0.000 0.251 224 D C 1.331 177.561 176.300 -0.117 0.000 1.213 224 D CA 2.164 56.115 54.000 -0.082 0.000 0.900 224 D CB -0.057 40.728 40.800 -0.026 0.000 1.135 224 D HN 0.384 nan 8.370 nan 0.000 0.522 225 G N 3.703 112.453 108.800 -0.082 0.000 2.175 225 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 225 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 225 G C 0.373 175.236 174.900 -0.063 0.000 0.982 225 G CA -0.009 45.054 45.100 -0.061 0.000 0.641 225 G HN 0.569 nan 8.290 nan 0.000 0.527 226 R N 0.194 120.610 120.500 -0.139 0.000 2.474 226 R HA 0.733 5.073 4.340 -0.000 0.000 0.295 226 R C 0.575 176.939 176.300 0.106 0.000 0.980 226 R CA 0.655 56.681 56.100 -0.123 0.000 0.934 226 R CB 1.859 31.853 30.300 -0.510 0.000 1.101 226 R HN 0.843 nan 8.270 nan 0.000 0.469 227 G N 0.882 109.869 108.800 0.311 0.000 2.601 227 G HA2 0.446 4.406 3.960 -0.000 0.000 0.291 227 G HA3 0.446 4.406 3.960 -0.000 0.000 0.291 227 G C -1.786 173.383 174.900 0.449 0.000 1.456 227 G CA -0.663 44.607 45.100 0.283 0.000 0.804 227 G HN 0.532 nan 8.290 nan 0.000 0.499 228 I N 0.040 120.772 120.570 0.271 0.000 2.433 228 I HA 0.760 4.930 4.170 -0.000 0.000 0.292 228 I C -1.218 175.224 176.117 0.542 0.000 1.001 228 I CA -1.312 60.255 61.300 0.446 0.000 1.119 228 I CB 1.575 39.747 38.000 0.286 0.000 1.289 228 I HN 0.690 nan 8.210 nan 0.000 0.438 229 W N 8.362 129.925 121.300 0.438 0.000 2.606 229 W HA 0.633 5.293 4.660 -0.000 0.000 0.332 229 W C -1.409 175.299 176.519 0.315 0.000 1.052 229 W CA -0.102 57.446 57.345 0.337 0.000 1.223 229 W CB 0.901 30.539 29.460 0.297 0.000 1.383 229 W HN 0.671 nan 8.180 nan 0.000 0.524 230 H N 2.174 120.881 119.070 -0.606 0.000 3.094 230 H HA 0.346 4.902 4.556 -0.000 0.000 0.335 230 H C -0.628 174.224 175.328 -0.793 0.000 1.254 230 H CA -1.203 54.501 56.048 -0.573 0.000 1.240 230 H CB 0.255 29.913 29.762 -0.173 0.000 1.936 230 H HN 0.480 nan 8.280 nan 0.000 0.536 231 N N 1.233 119.712 118.700 -0.369 0.000 2.322 231 N HA 0.030 4.770 4.740 -0.000 0.000 0.270 231 N C 0.231 175.727 175.510 -0.022 0.000 1.286 231 N CA -0.249 52.676 53.050 -0.208 0.000 0.948 231 N CB 0.150 38.637 38.487 0.000 0.000 1.164 231 N HN 0.712 nan 8.380 nan 0.000 0.551 232 N N -0.107 118.578 118.700 -0.025 0.000 2.120 232 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 232 N C 0.979 176.485 175.510 -0.007 0.000 1.024 232 N CA 1.197 54.245 53.050 -0.003 0.000 0.852 232 N CB -0.230 38.251 38.487 -0.010 0.000 1.003 232 N HN 0.662 nan 8.380 nan 0.000 0.424 233 E N 0.480 120.679 120.200 -0.002 0.000 2.358 233 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 233 E C -0.034 176.529 176.600 -0.062 0.000 1.010 233 E CA 0.087 56.482 56.400 -0.009 0.000 0.856 233 E CB 0.090 29.805 29.700 0.025 0.000 0.795 233 E HN 0.142 nan 8.360 nan 0.000 0.504 234 K N 0.866 121.206 120.400 -0.099 0.000 3.150 234 K HA -0.176 4.144 4.320 -0.000 0.000 0.267 234 K C -0.247 176.296 176.600 -0.095 0.000 1.028 234 K CA 0.680 56.796 56.287 -0.286 0.000 0.753 234 K CB -1.218 30.785 32.500 -0.828 0.000 1.288 234 K HN 0.292 nan 8.250 nan 0.000 0.473 235 N N -0.298 118.448 118.700 0.076 0.000 2.171 235 N HA 0.128 4.868 4.740 -0.000 0.000 0.212 235 N C -0.485 175.198 175.510 0.287 0.000 1.184 235 N CA -0.236 52.916 53.050 0.170 0.000 0.888 235 N CB 0.438 39.016 38.487 0.152 0.000 1.038 235 N HN 0.173 nan 8.380 nan 0.000 0.517 236 F N 1.073 121.094 119.950 0.118 0.000 2.745 236 F HA 0.535 5.062 4.527 -0.000 0.000 0.343 236 F C -1.953 174.029 175.800 0.302 0.000 1.196 236 F CA -0.998 57.123 58.000 0.201 0.000 1.021 236 F CB 0.889 40.021 39.000 0.220 0.000 1.297 236 F HN -0.193 nan 8.300 nan 0.000 0.486 237 L N 5.757 126.948 121.223 -0.053 0.000 2.354 237 L HA 0.821 5.161 4.340 -0.000 0.000 0.264 237 L C -1.011 175.881 176.870 0.037 0.000 1.008 237 L CA -1.172 53.767 54.840 0.165 0.000 0.819 237 L CB 1.989 44.157 42.059 0.180 0.000 1.339 237 L HN 0.240 nan 8.230 nan 0.000 0.420 238 V N 0.334 120.453 119.914 0.342 0.000 2.447 238 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 238 V C -1.007 175.370 176.094 0.472 0.000 1.021 238 V CA -0.544 61.878 62.300 0.204 0.000 0.850 238 V CB 1.278 33.129 31.823 0.047 0.000 1.005 238 V HN 0.555 nan 8.190 nan 0.000 0.426 239 W N 5.019 126.462 121.300 0.239 0.000 2.190 239 W HA 0.596 5.256 4.660 -0.000 0.000 0.330 239 W C -0.022 176.621 176.519 0.205 0.000 1.299 239 W CA -1.079 56.465 57.345 0.331 0.000 1.215 239 W CB 0.347 30.017 29.460 0.350 0.000 1.147 239 W HN 0.329 nan 8.180 nan 0.000 0.563 240 I N 3.923 124.759 120.570 0.443 0.000 2.498 240 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 240 I C 0.252 176.411 176.117 0.070 0.000 1.032 240 I CA -0.873 60.553 61.300 0.210 0.000 1.073 240 I CB 1.515 39.608 38.000 0.154 0.000 1.251 240 I HN 0.405 nan 8.210 nan 0.000 0.426 241 N N 3.122 121.835 118.700 0.022 0.000 2.714 241 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 241 N C 0.681 176.064 175.510 -0.212 0.000 1.117 241 N CA 1.057 54.077 53.050 -0.050 0.000 0.719 241 N CB -0.703 37.744 38.487 -0.066 0.000 1.081 241 N HN 0.752 nan 8.380 nan 0.000 0.557 242 E N 0.906 120.916 120.200 -0.316 0.000 3.020 242 E HA -0.052 4.298 4.350 -0.000 0.000 0.417 242 E C 1.373 177.909 176.600 -0.107 0.000 0.583 242 E CA 0.476 56.618 56.400 -0.431 0.000 2.559 242 E CB 0.060 29.318 29.700 -0.736 0.000 1.719 242 E HN 0.424 nan 8.360 nan 0.000 0.514 243 E N -0.078 120.099 120.200 -0.038 0.000 2.107 243 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 243 E C -0.055 176.549 176.600 0.007 0.000 0.982 243 E CA 0.695 57.106 56.400 0.018 0.000 0.809 243 E CB 0.263 29.994 29.700 0.051 0.000 0.756 243 E HN 0.172 nan 8.360 nan 0.000 0.459 244 D N -1.905 118.509 120.400 0.022 0.000 2.392 244 D HA 0.153 4.793 4.640 -0.000 0.000 0.246 244 D C 0.547 176.871 176.300 0.040 0.000 1.013 244 D CA -0.435 53.554 54.000 -0.018 0.000 0.993 244 D CB 0.948 41.748 40.800 0.000 0.000 1.219 244 D HN 0.176 nan 8.370 nan 0.000 0.538 245 H N -0.174 118.889 119.070 -0.011 0.000 2.319 245 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 245 H C 0.334 175.652 175.328 -0.017 0.000 1.092 245 H CA 0.837 56.867 56.048 -0.029 0.000 1.302 245 H CB 0.422 30.155 29.762 -0.048 0.000 1.373 245 H HN 0.152 nan 8.280 nan 0.000 0.497 246 I N 0.439 121.078 120.570 0.116 0.000 2.619 246 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 246 I C -0.686 175.460 176.117 0.048 0.000 1.100 246 I CA -0.890 60.447 61.300 0.062 0.000 1.043 246 I CB 2.405 40.397 38.000 -0.013 0.000 1.239 246 I HN 0.017 nan 8.210 nan 0.000 0.420 247 R N 4.540 125.082 120.500 0.069 0.000 2.561 247 R HA 0.652 4.992 4.340 -0.000 0.000 0.297 247 R C -1.266 174.961 176.300 -0.122 0.000 0.969 247 R CA -0.884 55.195 56.100 -0.035 0.000 0.879 247 R CB 2.531 32.777 30.300 -0.089 0.000 1.178 247 R HN 0.325 nan 8.270 nan 0.000 0.445 248 V N 5.082 124.916 119.914 -0.134 0.000 2.398 248 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 248 V C 0.382 176.397 176.094 -0.131 0.000 1.026 248 V CA -0.642 61.533 62.300 -0.208 0.000 0.868 248 V CB 1.673 33.364 31.823 -0.219 0.000 0.982 248 V HN 0.561 nan 8.190 nan 0.000 0.443 249 I N 2.817 123.227 120.570 -0.267 0.000 2.689 249 I HA 0.632 4.802 4.170 -0.000 0.000 0.299 249 I C -0.234 175.869 176.117 -0.024 0.000 1.059 249 I CA -0.427 60.797 61.300 -0.126 0.000 1.055 249 I CB 2.351 40.205 38.000 -0.243 0.000 1.243 249 I HN 0.579 nan 8.210 nan 0.000 0.425 250 S N 6.501 122.296 115.700 0.159 0.000 2.614 250 S HA 0.860 5.330 4.470 -0.000 0.000 0.288 250 S C -0.787 173.908 174.600 0.159 0.000 1.137 250 S CA -0.635 57.711 58.200 0.243 0.000 0.992 250 S CB 0.871 64.319 63.200 0.413 0.000 1.026 250 S HN 0.605 nan 8.310 nan 0.000 0.486 251 M N 3.097 122.794 119.600 0.162 0.000 2.622 251 M HA 0.662 5.142 4.480 -0.000 0.000 0.276 251 M C -1.679 174.699 176.300 0.130 0.000 1.265 251 M CA -0.916 54.456 55.300 0.120 0.000 0.850 251 M CB 2.081 34.747 32.600 0.110 0.000 1.720 251 M HN 0.657 nan 8.290 nan 0.000 0.465 252 Q N 0.152 120.002 119.800 0.084 0.000 2.666 252 Q HA 0.502 4.842 4.340 -0.000 0.000 0.276 252 Q C -2.174 173.846 176.000 0.033 0.000 0.952 252 Q CA -1.147 54.705 55.803 0.081 0.000 0.850 252 Q CB 2.158 30.949 28.738 0.088 0.000 1.512 252 Q HN 0.799 nan 8.270 nan 0.000 0.395 253 K N 0.567 120.986 120.400 0.031 0.000 2.202 253 K HA 0.702 5.022 4.320 -0.000 0.000 0.264 253 K C 0.205 176.824 176.600 0.032 0.000 1.010 253 K CA 0.819 57.110 56.287 0.006 0.000 0.940 253 K CB 1.084 33.588 32.500 0.008 0.000 0.983 253 K HN 0.959 nan 8.250 nan 0.000 0.475 254 G N 0.051 108.872 108.800 0.034 0.000 2.655 254 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.680 254 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.680 254 G C 0.198 175.153 174.900 0.092 0.000 1.302 254 G CA -0.562 44.576 45.100 0.064 0.000 0.872 254 G HN 0.731 nan 8.290 nan 0.000 0.540 255 G N -0.887 107.994 108.800 0.135 0.000 3.609 255 G HA2 0.420 4.380 3.960 -0.000 0.000 0.280 255 G HA3 0.420 4.380 3.960 -0.000 0.000 0.280 255 G C 0.166 175.215 174.900 0.248 0.000 1.155 255 G CA 0.864 46.096 45.100 0.220 0.000 0.876 255 G HN 0.655 nan 8.290 nan 0.000 0.535 256 D N 1.137 121.635 120.400 0.162 0.000 2.639 256 D HA 0.126 4.766 4.640 -0.000 0.000 0.233 256 D C 1.588 177.981 176.300 0.155 0.000 1.161 256 D CA -0.435 53.647 54.000 0.136 0.000 1.003 256 D CB 0.223 41.080 40.800 0.096 0.000 1.034 256 D HN 0.085 nan 8.370 nan 0.000 0.514 257 L N 1.894 123.244 121.223 0.212 0.000 2.191 257 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 257 L C 2.090 179.083 176.870 0.205 0.000 1.103 257 L CA 1.042 56.008 54.840 0.211 0.000 0.769 257 L CB 0.127 42.369 42.059 0.306 0.000 0.908 257 L HN 0.220 nan 8.230 nan 0.000 0.438 258 K N -0.551 119.958 120.400 0.182 0.000 2.062 258 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 258 K C 2.062 178.772 176.600 0.184 0.000 1.051 258 K CA 1.088 57.507 56.287 0.220 0.000 0.941 258 K CB 0.022 32.619 32.500 0.161 0.000 0.719 258 K HN 0.332 nan 8.250 nan 0.000 0.440 259 A N 0.489 123.383 122.820 0.124 0.000 1.898 259 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 259 A C 2.173 179.807 177.584 0.083 0.000 1.181 259 A CA 1.371 53.449 52.037 0.069 0.000 0.620 259 A CB -0.637 18.404 19.000 0.067 0.000 0.819 259 A HN 0.131 nan 8.150 nan 0.000 0.442 260 V N -0.911 119.087 119.914 0.140 0.000 2.380 260 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 260 V C 2.302 178.555 176.094 0.266 0.000 1.063 260 V CA 2.284 64.690 62.300 0.178 0.000 1.055 260 V CB -0.929 30.988 31.823 0.157 0.000 0.657 260 V HN 0.635 nan 8.190 nan 0.000 0.455 261 F N 0.865 120.853 119.950 0.063 0.000 2.206 261 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 261 F C 2.683 178.487 175.800 0.007 0.000 1.090 261 F CA 1.453 59.504 58.000 0.085 0.000 1.323 261 F CB -0.767 38.286 39.000 0.087 0.000 1.028 261 F HN 0.138 nan 8.300 nan 0.000 0.492 262 S N 0.126 115.629 115.700 -0.327 0.000 2.400 262 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 262 S C 2.402 176.814 174.600 -0.314 0.000 1.025 262 S CA 1.522 59.224 58.200 -0.831 0.000 0.993 262 S CB -0.418 62.235 63.200 -0.911 0.000 0.808 262 S HN 0.532 nan 8.310 nan 0.000 0.478 263 R N -0.979 119.482 120.500 -0.065 0.000 2.075 263 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 263 R C 2.146 178.539 176.300 0.155 0.000 1.114 263 R CA 1.292 57.413 56.100 0.035 0.000 0.972 263 R CB -0.556 29.812 30.300 0.113 0.000 0.869 263 R HN 0.524 nan 8.270 nan 0.000 0.437 264 F N 1.344 121.384 119.950 0.151 0.000 2.065 264 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 264 F C 2.059 177.964 175.800 0.175 0.000 1.112 264 F CA 1.887 60.031 58.000 0.241 0.000 1.212 264 F CB -0.509 38.662 39.000 0.285 0.000 0.975 264 F HN 0.115 nan 8.300 nan 0.000 0.476 265 A N 0.776 123.685 122.820 0.148 0.000 1.845 265 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 265 A C 2.408 179.928 177.584 -0.106 0.000 1.195 265 A CA 1.772 53.801 52.037 -0.013 0.000 0.616 265 A CB -1.083 17.868 19.000 -0.082 0.000 0.832 265 A HN 0.458 nan 8.150 nan 0.000 0.443 266 R N -0.977 119.458 120.500 -0.108 0.000 2.143 266 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 266 R C 2.374 178.569 176.300 -0.173 0.000 1.126 266 R CA 2.057 58.080 56.100 -0.129 0.000 0.927 266 R CB -1.017 29.197 30.300 -0.143 0.000 0.860 266 R HN 0.526 nan 8.270 nan 0.000 0.433 267 G N 1.175 109.839 108.800 -0.226 0.000 2.459 267 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 267 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 267 G C 1.352 176.237 174.900 -0.025 0.000 1.183 267 G CA 0.903 45.809 45.100 -0.323 0.000 0.776 267 G HN 0.346 nan 8.290 nan 0.000 0.552 268 L N 0.574 121.713 121.223 -0.140 0.000 2.043 268 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 268 L C 2.610 179.394 176.870 -0.145 0.000 1.075 268 L CA 1.575 56.254 54.840 -0.268 0.000 0.752 268 L CB -0.510 41.172 42.059 -0.628 0.000 0.891 268 L HN 0.242 nan 8.230 nan 0.000 0.432 269 L N -0.816 120.337 121.223 -0.117 0.000 2.275 269 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 269 L C 2.505 179.331 176.870 -0.073 0.000 1.119 269 L CA 0.566 55.364 54.840 -0.070 0.000 0.790 269 L CB -0.574 41.454 42.059 -0.052 0.000 0.919 269 L HN 0.328 nan 8.230 nan 0.000 0.443 270 E N -0.177 119.967 120.200 -0.094 0.000 2.060 270 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 270 E C 2.405 178.953 176.600 -0.086 0.000 0.974 270 E CA 0.883 57.226 56.400 -0.095 0.000 0.808 270 E CB -0.109 29.510 29.700 -0.136 0.000 0.768 270 E HN 0.243 nan 8.360 nan 0.000 0.453 271 V N 2.418 122.287 119.914 -0.076 0.000 2.287 271 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 271 V C 2.266 178.303 176.094 -0.095 0.000 1.053 271 V CA 1.882 64.124 62.300 -0.095 0.000 1.027 271 V CB -0.524 31.245 31.823 -0.091 0.000 0.646 271 V HN 0.247 nan 8.190 nan 0.000 0.447 272 E N 0.173 120.322 120.200 -0.085 0.000 2.031 272 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 272 E C 2.424 178.997 176.600 -0.045 0.000 0.994 272 E CA 1.527 57.886 56.400 -0.067 0.000 0.800 272 E CB -0.351 29.322 29.700 -0.045 0.000 0.752 272 E HN 0.530 nan 8.360 nan 0.000 0.447 273 R N 1.232 121.706 120.500 -0.044 0.000 2.127 273 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 273 R C 2.328 178.604 176.300 -0.041 0.000 1.134 273 R CA 1.030 57.107 56.100 -0.038 0.000 0.975 273 R CB -0.217 30.059 30.300 -0.040 0.000 0.865 273 R HN 0.159 nan 8.270 nan 0.000 0.447 274 L N 0.028 121.219 121.223 -0.053 0.000 2.044 274 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 274 L C 2.656 179.508 176.870 -0.030 0.000 1.075 274 L CA 0.780 55.589 54.840 -0.052 0.000 0.747 274 L CB -0.330 41.682 42.059 -0.078 0.000 0.903 274 L HN 0.219 nan 8.230 nan 0.000 0.435 275 M N -0.033 119.548 119.600 -0.031 0.000 2.149 275 M HA -0.258 4.222 4.480 -0.000 0.000 0.261 275 M C 2.199 178.528 176.300 0.048 0.000 1.064 275 M CA 1.699 57.012 55.300 0.022 0.000 1.102 275 M CB -0.927 31.663 32.600 -0.017 0.000 1.369 275 M HN 0.192 nan 8.290 nan 0.000 0.408 276 K N -0.104 120.295 120.400 -0.002 0.000 2.361 276 K HA -0.083 4.237 4.320 -0.000 0.000 0.196 276 K C 1.680 178.252 176.600 -0.046 0.000 1.039 276 K CA 0.609 56.884 56.287 -0.021 0.000 1.001 276 K CB 0.211 32.700 32.500 -0.019 0.000 0.795 276 K HN 0.298 nan 8.250 nan 0.000 0.495 277 E N -0.534 119.641 120.200 -0.042 0.000 2.371 277 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 277 E C 0.357 176.913 176.600 -0.073 0.000 1.012 277 E CA 0.503 56.872 56.400 -0.051 0.000 0.860 277 E CB 0.302 29.977 29.700 -0.040 0.000 0.811 277 E HN 0.353 nan 8.360 nan 0.000 0.502 278 C N 0.037 119.287 119.300 -0.084 0.000 2.884 278 C HA 0.445 4.905 4.460 -0.000 0.000 0.287 278 C C 1.092 175.797 174.990 -0.475 0.000 1.310 278 C CA 0.041 58.976 59.018 -0.138 0.000 1.725 278 C CB -0.436 27.325 27.740 0.036 0.000 2.060 278 C HN 0.543 nan 8.230 nan 0.000 0.618 279 G N 1.310 109.866 108.800 -0.407 0.000 2.204 279 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 279 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 279 G C -0.525 174.008 174.900 -0.612 0.000 1.062 279 G CA -0.220 44.598 45.100 -0.471 0.000 0.798 279 G HN 0.776 nan 8.290 nan 0.000 0.496 280 H N -0.850 118.196 119.070 -0.039 0.000 2.924 280 H HA 0.561 5.117 4.556 -0.000 0.000 0.333 280 H C 0.593 175.903 175.328 -0.031 0.000 0.979 280 H CA -0.109 55.915 56.048 -0.041 0.000 1.326 280 H CB 1.715 31.442 29.762 -0.058 0.000 1.600 280 H HN 0.487 nan 8.280 nan 0.000 0.520 281 G N 3.071 111.924 108.800 0.088 0.000 2.356 281 G HA2 0.471 4.431 3.960 -0.000 0.000 0.298 281 G HA3 0.471 4.431 3.960 -0.000 0.000 0.298 281 G C -0.423 174.517 174.900 0.065 0.000 1.145 281 G CA -0.698 44.437 45.100 0.058 0.000 0.850 281 G HN 0.461 nan 8.290 nan 0.000 0.487 282 L N 1.903 123.172 121.223 0.076 0.000 2.334 282 L HA 0.348 4.688 4.340 -0.000 0.000 0.277 282 L C 0.721 177.678 176.870 0.145 0.000 1.075 282 L CA -0.640 54.249 54.840 0.082 0.000 0.804 282 L CB 1.445 43.519 42.059 0.024 0.000 1.174 282 L HN 0.348 nan 8.230 nan 0.000 0.438 283 M N 2.789 122.449 119.600 0.100 0.000 2.307 283 M HA 0.100 4.580 4.480 -0.000 0.000 0.346 283 M C -0.524 175.867 176.300 0.152 0.000 1.552 283 M CA 0.600 55.938 55.300 0.063 0.000 1.116 283 M CB -0.298 32.278 32.600 -0.041 0.000 1.889 283 M HN 0.424 nan 8.290 nan 0.000 0.460 284 H N 2.098 121.162 119.070 -0.011 0.000 2.759 284 H HA 0.436 4.992 4.556 -0.000 0.000 0.354 284 H C -1.218 174.021 175.328 -0.148 0.000 1.074 284 H CA -0.747 55.243 56.048 -0.095 0.000 1.226 284 H CB 1.280 30.973 29.762 -0.115 0.000 1.648 284 H HN 0.708 nan 8.280 nan 0.000 0.529 285 N N 2.249 120.722 118.700 -0.379 0.000 2.472 285 N HA 0.089 4.829 4.740 -0.000 0.000 0.289 285 N C 0.403 175.816 175.510 -0.161 0.000 1.156 285 N CA -0.348 52.563 53.050 -0.233 0.000 0.940 285 N CB 1.554 39.847 38.487 -0.324 0.000 1.200 285 N HN 0.708 nan 8.380 nan 0.000 0.511 286 D N 0.265 120.654 120.400 -0.018 0.000 2.194 286 D HA 0.089 4.729 4.640 -0.000 0.000 0.204 286 D C 1.420 177.735 176.300 0.024 0.000 0.964 286 D CA 1.229 55.259 54.000 0.049 0.000 0.846 286 D CB 0.367 41.202 40.800 0.057 0.000 0.962 286 D HN 0.432 nan 8.370 nan 0.000 0.490 287 R N -0.876 119.623 120.500 -0.003 0.000 2.128 287 R HA 0.216 4.556 4.340 -0.000 0.000 0.211 287 R C 1.835 178.119 176.300 -0.028 0.000 1.067 287 R CA 0.424 56.560 56.100 0.060 0.000 1.010 287 R CB 0.234 30.603 30.300 0.116 0.000 0.922 287 R HN 0.217 nan 8.270 nan 0.000 0.457 288 L N -0.715 120.361 121.223 -0.245 0.000 2.513 288 L HA 0.274 4.614 4.340 -0.000 0.000 0.222 288 L C 1.220 177.691 176.870 -0.665 0.000 1.096 288 L CA 0.261 54.811 54.840 -0.485 0.000 0.857 288 L CB 0.069 41.792 42.059 -0.559 0.000 1.026 288 L HN 0.334 nan 8.230 nan 0.000 0.469 289 G N -0.279 108.102 108.800 -0.697 0.000 2.528 289 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.262 289 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.262 289 G C -0.477 173.772 174.900 -1.085 0.000 1.200 289 G CA -0.204 44.241 45.100 -1.092 0.000 0.951 289 G HN 0.013 nan 8.290 nan 0.000 0.566 290 Y N 0.241 120.199 120.300 -0.570 0.000 2.397 290 Y HA 0.595 5.145 4.550 -0.000 0.000 0.335 290 Y C 1.224 176.903 175.900 -0.369 0.000 1.213 290 Y CA -0.018 57.874 58.100 -0.347 0.000 1.391 290 Y CB 0.574 38.941 38.460 -0.155 0.000 1.293 290 Y HN 0.496 nan 8.280 nan 0.000 0.557 291 I N 2.617 123.115 120.570 -0.121 0.000 2.436 291 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 291 I C -0.579 175.420 176.117 -0.195 0.000 1.010 291 I CA -0.063 61.075 61.300 -0.270 0.000 1.098 291 I CB 1.167 38.930 38.000 -0.394 0.000 1.266 291 I HN 0.648 nan 8.210 nan 0.000 0.434 292 C N 2.008 121.202 119.300 -0.177 0.000 3.459 292 C HA 0.364 4.824 4.460 -0.000 0.000 0.358 292 C C 1.939 176.918 174.990 -0.018 0.000 2.992 292 C CA -0.190 58.763 59.018 -0.108 0.000 1.568 292 C CB 1.679 29.377 27.740 -0.071 0.000 3.388 292 C HN 0.798 nan 8.230 nan 0.000 0.515 293 T N -0.373 114.189 114.554 0.013 0.000 2.978 293 T HA -0.007 4.343 4.350 -0.000 0.000 0.262 293 T C 0.367 175.158 174.700 0.153 0.000 1.063 293 T CA 0.959 63.107 62.100 0.080 0.000 1.140 293 T CB -0.113 68.761 68.868 0.010 0.000 0.886 293 T HN 0.779 nan 8.240 nan 0.000 0.470 294 C N 2.051 121.417 119.300 0.111 0.000 2.456 294 C HA 0.538 4.998 4.460 -0.000 0.000 0.325 294 C C -1.812 173.250 174.990 0.121 0.000 1.217 294 C CA -2.313 56.746 59.018 0.067 0.000 1.687 294 C CB 1.503 29.249 27.740 0.010 0.000 2.270 294 C HN 0.151 nan 8.230 nan 0.000 0.499 295 P HA -0.128 nan 4.420 nan 0.000 0.222 295 P C 1.574 178.952 177.300 0.130 0.000 1.142 295 P CA 2.486 65.696 63.100 0.183 0.000 0.788 295 P CB 0.011 31.782 31.700 0.118 0.000 0.767 296 T N -5.029 109.517 114.554 -0.014 0.000 2.904 296 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 296 T C 0.959 175.648 174.700 -0.019 0.000 1.059 296 T CA 0.717 62.736 62.100 -0.136 0.000 1.137 296 T CB -0.681 67.997 68.868 -0.316 0.000 0.879 296 T HN -0.031 nan 8.240 nan 0.000 0.467 297 N N 1.981 120.668 118.700 -0.022 0.000 2.602 297 N HA 0.529 5.269 4.740 -0.000 0.000 0.238 297 N C -0.757 174.709 175.510 -0.073 0.000 1.084 297 N CA 0.130 53.152 53.050 -0.046 0.000 0.952 297 N CB 0.593 39.055 38.487 -0.042 0.000 1.244 297 N HN 0.544 nan 8.380 nan 0.000 0.512 298 M N -1.162 118.349 119.600 -0.148 0.000 2.813 298 M HA 0.369 4.849 4.480 -0.000 0.000 0.270 298 M C 1.039 177.081 176.300 -0.430 0.000 1.267 298 M CA -0.717 54.405 55.300 -0.296 0.000 0.822 298 M CB 2.084 34.466 32.600 -0.363 0.000 1.671 298 M HN 0.492 nan 8.290 nan 0.000 0.468 299 G N 0.810 109.244 108.800 -0.610 0.000 3.024 299 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.339 299 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.339 299 G C 0.867 175.491 174.900 -0.460 0.000 1.200 299 G CA 1.900 46.414 45.100 -0.976 0.000 0.968 299 G HN 0.982 nan 8.290 nan 0.000 0.593 300 T N -1.205 113.205 114.554 -0.240 0.000 2.985 300 T HA 0.279 4.629 4.350 -0.000 0.000 0.266 300 T C 1.676 176.413 174.700 0.061 0.000 1.076 300 T CA 1.710 63.853 62.100 0.072 0.000 1.135 300 T CB -0.119 68.814 68.868 0.109 0.000 0.890 300 T HN 1.924 nan 8.240 nan 0.000 0.480 301 V N 0.292 120.178 119.914 -0.047 0.000 4.253 301 V HA -0.162 3.958 4.120 -0.000 0.000 0.233 301 V C 0.389 176.470 176.094 -0.022 0.000 0.511 301 V CA 0.641 62.917 62.300 -0.040 0.000 0.872 301 V CB -2.686 29.124 31.823 -0.021 0.000 0.899 301 V HN 0.562 nan 8.190 nan 0.000 1.196 302 V N 0.894 120.787 119.914 -0.035 0.000 2.383 302 V HA 0.452 4.572 4.120 -0.000 0.000 0.275 302 V C 0.605 176.629 176.094 -0.117 0.000 1.036 302 V CA -0.221 62.026 62.300 -0.088 0.000 0.889 302 V CB 1.675 33.434 31.823 -0.106 0.000 0.985 302 V HN 0.517 nan 8.190 nan 0.000 0.459 303 R N 3.794 124.208 120.500 -0.143 0.000 2.352 303 R HA 0.650 4.990 4.340 -0.000 0.000 0.304 303 R C -0.187 176.017 176.300 -0.160 0.000 1.104 303 R CA -0.295 55.730 56.100 -0.126 0.000 0.991 303 R CB 1.161 31.404 30.300 -0.095 0.000 1.140 303 R HN 0.837 nan 8.270 nan 0.000 0.540 304 A N 2.081 124.797 122.820 -0.173 0.000 2.340 304 A HA 0.586 4.906 4.320 -0.000 0.000 0.268 304 A C -0.388 177.145 177.584 -0.085 0.000 1.100 304 A CA -0.295 51.642 52.037 -0.168 0.000 0.803 304 A CB 0.875 19.747 19.000 -0.214 0.000 1.043 304 A HN 0.744 nan 8.150 nan 0.000 0.488 305 S N -0.122 115.542 115.700 -0.061 0.000 2.550 305 S HA 0.716 5.186 4.470 -0.000 0.000 0.270 305 S C -0.672 173.921 174.600 -0.012 0.000 1.145 305 S CA -0.030 58.162 58.200 -0.012 0.000 0.852 305 S CB 0.994 64.210 63.200 0.026 0.000 1.119 305 S HN 2.126 nan 8.310 nan 0.000 0.465 306 V N -0.948 118.974 119.914 0.012 0.000 3.001 306 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 306 V C -0.952 175.238 176.094 0.160 0.000 1.099 306 V CA -0.841 61.463 62.300 0.006 0.000 0.989 306 V CB 1.633 33.377 31.823 -0.130 0.000 1.040 306 V HN 1.086 nan 8.190 nan 0.000 0.434 307 H N 2.891 121.936 119.070 -0.040 0.000 2.685 307 H HA 0.496 5.052 4.556 -0.000 0.000 0.286 307 H C -0.876 174.457 175.328 0.009 0.000 1.102 307 H CA -0.482 55.559 56.048 -0.013 0.000 1.254 307 H CB 1.540 31.270 29.762 -0.053 0.000 1.397 307 H HN 0.531 nan 8.280 nan 0.000 0.473 308 L N 4.294 125.591 121.223 0.122 0.000 2.296 308 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 308 L C -0.025 176.932 176.870 0.145 0.000 1.023 308 L CA -0.909 54.000 54.840 0.115 0.000 0.812 308 L CB 1.088 43.200 42.059 0.090 0.000 1.223 308 L HN 0.503 nan 8.230 nan 0.000 0.421 309 R N 5.457 126.031 120.500 0.123 0.000 2.204 309 R HA 0.417 4.757 4.340 -0.000 0.000 0.341 309 R C -1.389 174.973 176.300 0.104 0.000 1.035 309 R CA -0.170 55.980 56.100 0.083 0.000 0.887 309 R CB 0.252 30.549 30.300 -0.005 0.000 1.114 309 R HN 0.635 nan 8.270 nan 0.000 0.473 310 L N 4.971 126.258 121.223 0.107 0.000 2.599 310 L HA 0.429 4.769 4.340 -0.000 0.000 0.241 310 L C 0.892 177.764 176.870 0.003 0.000 1.207 310 L CA -0.544 54.322 54.840 0.043 0.000 0.987 310 L CB 1.409 43.375 42.059 -0.156 0.000 1.318 310 L HN 0.830 nan 8.230 nan 0.000 0.458 311 A N 0.358 123.184 122.820 0.010 0.000 2.248 311 A HA 0.021 4.341 4.320 -0.000 0.000 0.210 311 A C 1.450 178.820 177.584 -0.358 0.000 1.174 311 A CA 1.309 53.253 52.037 -0.156 0.000 0.750 311 A CB -0.297 18.570 19.000 -0.221 0.000 0.780 311 A HN 0.579 nan 8.150 nan 0.000 0.478 312 F N -2.222 117.691 119.950 -0.062 0.000 2.549 312 F HA 0.263 4.790 4.527 -0.000 0.000 0.275 312 F C 1.765 177.493 175.800 -0.120 0.000 0.990 312 F CA 0.088 58.051 58.000 -0.063 0.000 1.274 312 F CB -0.179 38.797 39.000 -0.041 0.000 1.064 312 F HN 0.078 nan 8.300 nan 0.000 0.715 313 L N 1.007 122.205 121.223 -0.042 0.000 2.201 313 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 313 L C 2.393 178.933 176.870 -0.551 0.000 1.105 313 L CA 1.404 56.076 54.840 -0.281 0.000 0.775 313 L CB -0.389 41.413 42.059 -0.428 0.000 0.913 313 L HN 0.304 nan 8.230 nan 0.000 0.440 314 E N -0.342 119.516 120.200 -0.570 0.000 2.204 314 E HA -0.279 4.071 4.350 -0.000 0.000 0.195 314 E C 1.616 178.196 176.600 -0.033 0.000 0.990 314 E CA 1.131 57.270 56.400 -0.436 0.000 0.821 314 E CB -0.090 29.536 29.700 -0.123 0.000 0.750 314 E HN 0.244 nan 8.360 nan 0.000 0.477 315 K N 0.330 120.721 120.400 -0.015 0.000 2.487 315 K HA 0.083 4.403 4.320 -0.000 0.000 0.192 315 K C 0.192 176.858 176.600 0.110 0.000 1.027 315 K CA 0.152 56.471 56.287 0.054 0.000 1.054 315 K CB 0.064 32.584 32.500 0.034 0.000 0.824 315 K HN 0.267 nan 8.250 nan 0.000 0.510 316 H N 0.771 119.857 119.070 0.028 0.000 2.580 316 H HA 0.072 4.628 4.556 -0.000 0.000 0.322 316 H C -1.738 173.650 175.328 0.100 0.000 1.082 316 H CA -1.960 54.124 56.048 0.060 0.000 1.383 316 H CB 1.525 31.317 29.762 0.051 0.000 1.450 316 H HN -0.090 nan 8.280 nan 0.000 0.505 317 P HA -0.113 nan 4.420 nan 0.000 0.219 317 P C 0.591 177.841 177.300 -0.083 0.000 1.146 317 P CA 1.166 64.158 63.100 -0.180 0.000 0.808 317 P CB 0.235 31.788 31.700 -0.245 0.000 0.779 318 R N -2.148 118.333 120.500 -0.030 0.000 2.359 318 R HA 0.138 4.478 4.340 -0.000 0.000 0.231 318 R C 1.793 178.234 176.300 0.235 0.000 0.913 318 R CA -0.287 55.899 56.100 0.143 0.000 1.075 318 R CB -0.563 29.857 30.300 0.201 0.000 1.087 318 R HN 0.105 nan 8.270 nan 0.000 0.515 319 F N 2.515 122.525 119.950 0.100 0.000 2.134 319 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 319 F C 1.491 177.257 175.800 -0.056 0.000 1.097 319 F CA 1.479 59.490 58.000 0.018 0.000 1.264 319 F CB -0.032 38.959 39.000 -0.015 0.000 1.001 319 F HN -0.076 nan 8.300 nan 0.000 0.479 320 D N 0.099 120.294 120.400 -0.342 0.000 2.149 320 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 320 D C 2.219 178.364 176.300 -0.258 0.000 0.972 320 D CA 1.289 55.017 54.000 -0.455 0.000 0.835 320 D CB -0.360 40.263 40.800 -0.295 0.000 0.966 320 D HN 0.572 nan 8.370 nan 0.000 0.476 321 E N 0.520 120.641 120.200 -0.132 0.000 2.085 321 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 321 E C 2.132 178.689 176.600 -0.072 0.000 0.994 321 E CA 0.838 57.189 56.400 -0.082 0.000 0.801 321 E CB -0.122 29.559 29.700 -0.031 0.000 0.743 321 E HN 0.159 nan 8.360 nan 0.000 0.453 322 M N 0.433 120.008 119.600 -0.041 0.000 2.067 322 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 322 M C 2.261 178.527 176.300 -0.058 0.000 1.069 322 M CA 1.430 56.723 55.300 -0.011 0.000 1.117 322 M CB -0.069 32.571 32.600 0.067 0.000 1.334 322 M HN 0.199 nan 8.290 nan 0.000 0.407 323 L N -0.457 120.682 121.223 -0.141 0.000 1.997 323 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 323 L C 2.603 179.390 176.870 -0.138 0.000 1.074 323 L CA 1.641 56.380 54.840 -0.169 0.000 0.763 323 L CB -1.637 40.217 42.059 -0.342 0.000 0.890 323 L HN 0.516 nan 8.230 nan 0.000 0.434 324 G N -0.455 108.244 108.800 -0.168 0.000 2.450 324 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 324 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 324 G C 1.704 176.541 174.900 -0.106 0.000 1.130 324 G CA 0.610 45.610 45.100 -0.165 0.000 0.760 324 G HN 0.314 nan 8.290 nan 0.000 0.557 325 K N -0.490 119.867 120.400 -0.071 0.000 2.366 325 K HA 0.251 4.571 4.320 -0.000 0.000 0.198 325 K C 1.924 178.514 176.600 -0.016 0.000 1.044 325 K CA 0.060 56.325 56.287 -0.037 0.000 0.973 325 K CB -0.023 32.462 32.500 -0.026 0.000 0.767 325 K HN 0.267 nan 8.250 nan 0.000 0.475 326 L N 0.627 121.839 121.223 -0.017 0.000 2.591 326 L HA 0.108 4.448 4.340 -0.000 0.000 0.228 326 L C -0.093 176.791 176.870 0.024 0.000 1.133 326 L CA -0.103 54.742 54.840 0.007 0.000 0.880 326 L CB 0.091 42.156 42.059 0.009 0.000 1.033 326 L HN 0.123 nan 8.230 nan 0.000 0.450 327 R N 0.368 120.874 120.500 0.011 0.000 3.525 327 R HA -0.147 4.193 4.340 -0.000 0.000 0.276 327 R C -0.569 175.781 176.300 0.083 0.000 1.116 327 R CA 0.657 56.781 56.100 0.038 0.000 0.745 327 R CB -2.532 27.828 30.300 0.100 0.000 1.185 327 R HN 0.337 nan 8.270 nan 0.000 0.454 328 L N -0.908 120.340 121.223 0.042 0.000 2.334 328 L HA 0.722 5.062 4.340 -0.000 0.000 0.270 328 L C 1.332 178.286 176.870 0.140 0.000 1.018 328 L CA -0.590 54.303 54.840 0.089 0.000 0.811 328 L CB 1.770 43.851 42.059 0.035 0.000 1.271 328 L HN 0.168 nan 8.230 nan 0.000 0.443 329 G N 0.516 109.448 108.800 0.219 0.000 2.441 329 G HA2 0.527 4.487 3.960 -0.000 0.000 0.334 329 G HA3 0.527 4.487 3.960 -0.000 0.000 0.334 329 G C -1.412 173.589 174.900 0.168 0.000 1.161 329 G CA -0.367 44.922 45.100 0.314 0.000 0.935 329 G HN 0.501 nan 8.290 nan 0.000 0.488 330 K N 0.953 121.462 120.400 0.182 0.000 2.541 330 K HA 0.528 4.848 4.320 -0.000 0.000 0.250 330 K C -0.677 176.087 176.600 0.274 0.000 0.950 330 K CA -0.665 55.693 56.287 0.118 0.000 0.805 330 K CB 1.411 33.857 32.500 -0.091 0.000 1.166 330 K HN 0.679 nan 8.250 nan 0.000 0.430 331 R N 1.581 122.274 120.500 0.322 0.000 2.764 331 R HA 0.418 4.758 4.340 -0.000 0.000 0.270 331 R C -0.025 176.504 176.300 0.382 0.000 1.014 331 R CA -1.171 55.176 56.100 0.413 0.000 0.904 331 R CB 1.408 31.837 30.300 0.214 0.000 1.236 331 R HN 0.683 nan 8.270 nan 0.000 0.466 332 G N -0.330 108.634 108.800 0.274 0.000 0.000 332 G HA2 0.136 4.096 3.960 -0.000 0.000 0.000 332 G HA3 0.136 4.096 3.960 -0.000 0.000 0.000 332 G C 0.633 175.503 174.900 -0.049 0.000 0.000 332 G CA -0.322 44.839 45.100 0.102 0.000 0.000 332 G HN 0.484 nan 8.290 nan 0.000 0.000 333 T N 0.271 114.730 114.554 -0.158 0.000 2.665 333 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 333 T C 2.168 176.925 174.700 0.095 0.000 1.035 333 T CA 1.755 63.732 62.100 -0.205 0.000 1.151 333 T CB -0.375 68.422 68.868 -0.117 0.000 0.862 333 T HN 0.627 nan 8.240 nan 0.000 0.438 334 G N 0.240 109.066 108.800 0.043 0.000 3.314 334 G HA2 0.497 4.457 3.960 -0.000 0.000 0.238 334 G HA3 0.497 4.457 3.960 -0.000 0.000 0.238 334 G C 0.560 175.473 174.900 0.023 0.000 1.184 334 G CA 0.170 45.297 45.100 0.045 0.000 0.806 334 G HN 0.851 nan 8.290 nan 0.000 0.536 335 G N -0.094 108.733 108.800 0.045 0.000 2.434 335 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.671 335 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.671 335 G C 0.508 175.376 174.900 -0.055 0.000 1.280 335 G CA 0.195 45.318 45.100 0.037 0.000 0.975 335 G HN 0.211 nan 8.290 nan 0.000 0.510 336 E N -0.426 119.760 120.200 -0.024 0.000 2.209 336 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 336 E C 1.667 178.144 176.600 -0.206 0.000 0.993 336 E CA 1.867 58.247 56.400 -0.033 0.000 0.819 336 E CB -0.254 29.460 29.700 0.024 0.000 0.745 336 E HN 1.027 nan 8.360 nan 0.000 0.477 337 S N 0.437 115.895 115.700 -0.403 0.000 2.438 337 S HA 0.307 4.777 4.470 -0.000 0.000 0.227 337 S C -0.270 173.389 174.600 -1.570 0.000 1.265 337 S CA -0.276 57.311 58.200 -1.021 0.000 1.265 337 S CB 0.394 63.355 63.200 -0.399 0.000 0.987 337 S HN 0.256 nan 8.310 nan 0.000 0.502 338 S N 0.623 115.567 115.700 -1.260 0.000 2.705 338 S HA 0.788 5.258 4.470 -0.000 0.000 0.280 338 S C -0.884 173.457 174.600 -0.430 0.000 1.174 338 S CA -1.029 56.725 58.200 -0.744 0.000 0.823 338 S CB 0.769 63.769 63.200 -0.333 0.000 1.162 338 S HN 0.365 nan 8.310 nan 0.000 0.487 339 L N 0.903 122.024 121.223 -0.169 0.000 2.331 339 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 339 L C 0.761 177.612 176.870 -0.030 0.000 1.015 339 L CA -1.200 53.583 54.840 -0.095 0.000 0.807 339 L CB 1.416 43.470 42.059 -0.008 0.000 1.293 339 L HN 1.018 nan 8.230 nan 0.000 0.451 340 A N 0.533 123.378 122.820 0.041 0.000 2.483 340 A HA 0.439 4.759 4.320 -0.000 0.000 0.238 340 A C 0.021 177.480 177.584 -0.209 0.000 1.070 340 A CA 0.206 52.056 52.037 -0.312 0.000 0.770 340 A CB 0.214 18.587 19.000 -1.045 0.000 1.008 340 A HN 0.673 nan 8.150 nan 0.000 0.497 341 T N -0.389 114.034 114.554 -0.219 0.000 2.916 341 T HA 0.480 4.830 4.350 -0.000 0.000 0.298 341 T C -0.276 174.347 174.700 -0.128 0.000 1.031 341 T CA 0.064 62.087 62.100 -0.128 0.000 0.993 341 T CB 1.214 70.036 68.868 -0.076 0.000 1.045 341 T HN 0.865 nan 8.240 nan 0.000 0.454 342 D N 2.300 122.647 120.400 -0.088 0.000 2.800 342 D HA -0.194 4.446 4.640 -0.000 0.000 0.232 342 D C 0.352 176.607 176.300 -0.076 0.000 1.137 342 D CA 1.497 55.455 54.000 -0.070 0.000 0.718 342 D CB -1.272 39.495 40.800 -0.055 0.000 1.084 342 D HN 1.052 nan 8.370 nan 0.000 0.432 343 S N -2.297 113.353 115.700 -0.084 0.000 3.261 343 S HA -0.210 4.260 4.470 -0.000 0.000 0.287 343 S C 0.379 175.006 174.600 0.046 0.000 1.281 343 S CA 1.563 59.768 58.200 0.009 0.000 1.053 343 S CB -1.000 62.204 63.200 0.007 0.000 1.251 343 S HN 0.502 nan 8.310 nan 0.000 0.659 344 T N 1.146 115.616 114.554 -0.139 0.000 2.895 344 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 344 T C -0.709 173.816 174.700 -0.292 0.000 1.014 344 T CA -0.177 61.877 62.100 -0.077 0.000 1.037 344 T CB 0.871 69.680 68.868 -0.098 0.000 1.006 344 T HN 0.197 nan 8.240 nan 0.000 0.468 345 Y N 0.609 120.859 120.300 -0.083 0.000 2.442 345 Y HA 0.308 4.858 4.550 -0.000 0.000 0.344 345 Y C 0.025 175.865 175.900 -0.100 0.000 0.976 345 Y CA -1.573 56.490 58.100 -0.062 0.000 1.040 345 Y CB 1.261 39.744 38.460 0.038 0.000 1.228 345 Y HN 0.535 nan 8.280 nan 0.000 0.451 346 D N 3.776 124.197 120.400 0.036 0.000 2.398 346 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 346 D C -0.650 175.749 176.300 0.164 0.000 1.287 346 D CA 0.315 54.391 54.000 0.127 0.000 0.992 346 D CB -0.023 40.865 40.800 0.146 0.000 1.071 346 D HN 0.318 nan 8.370 nan 0.000 0.514 347 I N 3.155 123.810 120.570 0.142 0.000 2.321 347 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 347 I C 0.591 176.745 176.117 0.062 0.000 0.998 347 I CA -0.482 60.876 61.300 0.096 0.000 1.227 347 I CB 0.799 38.841 38.000 0.070 0.000 1.368 347 I HN 0.327 nan 8.210 nan 0.000 0.466 348 S N 5.538 121.278 115.700 0.067 0.000 2.720 348 S HA 0.520 4.990 4.470 -0.000 0.000 0.287 348 S C -0.686 173.952 174.600 0.063 0.000 1.168 348 S CA -1.083 57.144 58.200 0.044 0.000 0.832 348 S CB 2.008 65.231 63.200 0.039 0.000 1.166 348 S HN 0.638 nan 8.310 nan 0.000 0.493 349 N N 0.698 119.421 118.700 0.039 0.000 2.514 349 N HA 0.016 4.756 4.740 -0.000 0.000 0.277 349 N C 0.208 175.792 175.510 0.124 0.000 1.126 349 N CA -0.667 52.430 53.050 0.079 0.000 0.978 349 N CB 0.888 39.396 38.487 0.035 0.000 1.106 349 N HN 0.923 nan 8.380 nan 0.000 0.461 350 W N 2.466 123.766 121.300 -0.000 0.000 2.526 350 W HA 0.220 4.880 4.660 -0.000 0.000 0.294 350 W C -0.098 176.433 176.519 0.019 0.000 1.181 350 W CA 0.639 57.981 57.345 -0.005 0.000 1.373 350 W CB -0.022 29.424 29.460 -0.024 0.000 1.112 350 W HN 0.589 nan 8.180 nan 0.000 0.545 351 A N 1.858 124.860 122.820 0.304 0.000 2.407 351 A HA 0.312 4.632 4.320 -0.000 0.000 0.248 351 A C 0.814 178.483 177.584 0.142 0.000 1.082 351 A CA 0.084 52.294 52.037 0.289 0.000 0.785 351 A CB 0.375 19.549 19.000 0.291 0.000 1.020 351 A HN 0.430 nan 8.150 nan 0.000 0.489 352 R N 1.143 121.716 120.500 0.122 0.000 2.582 352 R HA 0.295 4.635 4.340 -0.000 0.000 0.285 352 R C -0.494 175.660 176.300 -0.245 0.000 0.940 352 R CA -0.258 55.811 56.100 -0.053 0.000 1.072 352 R CB 0.385 30.648 30.300 -0.062 0.000 1.527 352 R HN 0.579 nan 8.270 nan 0.000 0.538 353 L N 0.502 121.425 121.223 -0.500 0.000 2.346 353 L HA 0.504 4.844 4.340 -0.000 0.000 0.276 353 L C 0.368 177.092 176.870 -0.242 0.000 1.006 353 L CA 0.213 54.642 54.840 -0.686 0.000 0.817 353 L CB 1.850 43.102 42.059 -1.345 0.000 1.272 353 L HN 0.460 nan 8.230 nan 0.000 0.421 354 G N 3.475 112.295 108.800 0.034 0.000 2.307 354 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.210 354 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.210 354 G C 0.026 175.049 174.900 0.205 0.000 1.005 354 G CA -0.255 45.038 45.100 0.322 0.000 0.634 354 G HN 0.513 nan 8.290 nan 0.000 0.496 355 K N 0.690 121.177 120.400 0.145 0.000 2.443 355 K HA 0.663 4.983 4.320 -0.000 0.000 0.251 355 K C 0.400 177.032 176.600 0.054 0.000 0.972 355 K CA -0.129 56.200 56.287 0.071 0.000 0.833 355 K CB 2.111 34.664 32.500 0.088 0.000 1.317 355 K HN 0.429 nan 8.250 nan 0.000 0.441 356 S N 0.213 115.919 115.700 0.009 0.000 2.617 356 S HA 0.055 4.525 4.470 -0.000 0.000 0.259 356 S C 0.804 175.455 174.600 0.084 0.000 1.301 356 S CA -0.181 58.042 58.200 0.039 0.000 0.984 356 S CB 0.756 63.977 63.200 0.035 0.000 0.954 356 S HN 0.603 nan 8.310 nan 0.000 0.572 357 E N 0.575 120.851 120.200 0.127 0.000 2.051 357 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 357 E C 2.194 178.811 176.600 0.029 0.000 0.991 357 E CA 1.223 57.684 56.400 0.101 0.000 0.799 357 E CB -0.211 29.633 29.700 0.240 0.000 0.748 357 E HN 0.662 nan 8.360 nan 0.000 0.449 358 R N 0.882 121.480 120.500 0.163 0.000 2.075 358 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 358 R C 1.983 178.315 176.300 0.055 0.000 1.126 358 R CA 1.341 57.536 56.100 0.159 0.000 0.963 358 R CB -0.041 30.419 30.300 0.267 0.000 0.858 358 R HN 0.221 nan 8.270 nan 0.000 0.435 359 E N 0.296 120.531 120.200 0.059 0.000 2.130 359 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 359 E C 1.996 178.610 176.600 0.023 0.000 0.998 359 E CA 1.364 57.790 56.400 0.044 0.000 0.806 359 E CB -0.019 29.710 29.700 0.048 0.000 0.738 359 E HN 0.389 nan 8.360 nan 0.000 0.459 360 L N -0.079 121.142 121.223 -0.003 0.000 2.209 360 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 360 L C 2.345 179.172 176.870 -0.072 0.000 1.094 360 L CA 0.299 55.126 54.840 -0.021 0.000 0.790 360 L CB -0.058 41.986 42.059 -0.025 0.000 0.932 360 L HN 0.020 nan 8.230 nan 0.000 0.447 361 V N -0.677 119.143 119.914 -0.158 0.000 2.379 361 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 361 V C 2.396 178.454 176.094 -0.060 0.000 1.044 361 V CA 1.490 63.670 62.300 -0.200 0.000 1.036 361 V CB -0.479 31.069 31.823 -0.459 0.000 0.664 361 V HN 0.375 nan 8.190 nan 0.000 0.453 362 Q N 0.422 120.209 119.800 -0.021 0.000 2.135 362 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 362 Q C 2.048 178.072 176.000 0.041 0.000 0.981 362 Q CA 1.918 57.739 55.803 0.030 0.000 0.856 362 Q CB -0.617 28.145 28.738 0.040 0.000 0.902 362 Q HN 0.518 nan 8.270 nan 0.000 0.425 363 V N 0.356 120.288 119.914 0.032 0.000 2.392 363 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 363 V C 2.253 178.375 176.094 0.046 0.000 1.059 363 V CA 1.786 64.113 62.300 0.044 0.000 1.051 363 V CB -0.675 31.178 31.823 0.050 0.000 0.658 363 V HN 0.434 nan 8.190 nan 0.000 0.455 364 L N -0.259 120.984 121.223 0.034 0.000 2.023 364 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 364 L C 2.508 179.426 176.870 0.080 0.000 1.073 364 L CA 1.628 56.487 54.840 0.033 0.000 0.745 364 L CB -0.173 41.886 42.059 0.000 0.000 0.900 364 L HN 0.210 nan 8.230 nan 0.000 0.435 365 V N 0.452 120.458 119.914 0.154 0.000 2.231 365 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 365 V C 2.190 178.419 176.094 0.224 0.000 1.054 365 V CA 2.286 64.780 62.300 0.323 0.000 1.015 365 V CB -0.827 31.141 31.823 0.243 0.000 0.638 365 V HN 0.471 nan 8.190 nan 0.000 0.444 366 D N 0.631 121.105 120.400 0.124 0.000 2.172 366 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 366 D C 2.102 178.449 176.300 0.078 0.000 0.999 366 D CA 1.695 55.747 54.000 0.086 0.000 0.856 366 D CB -0.681 40.154 40.800 0.058 0.000 0.934 366 D HN 0.501 nan 8.370 nan 0.000 0.453 367 G N 0.322 109.164 108.800 0.070 0.000 2.424 367 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 367 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 367 G C 1.771 176.692 174.900 0.036 0.000 1.202 367 G CA 0.818 45.945 45.100 0.045 0.000 0.793 367 G HN 0.263 nan 8.290 nan 0.000 0.534 368 V N 1.786 121.708 119.914 0.012 0.000 2.688 368 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 368 V C 2.554 178.664 176.094 0.028 0.000 1.084 368 V CA 1.668 63.923 62.300 -0.075 0.000 1.103 368 V CB -0.533 31.042 31.823 -0.413 0.000 0.688 368 V HN 0.292 nan 8.190 nan 0.000 0.480 369 N N -0.026 118.765 118.700 0.151 0.000 2.216 369 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 369 N C 1.670 177.195 175.510 0.025 0.000 1.017 369 N CA 1.102 54.225 53.050 0.122 0.000 0.861 369 N CB -0.252 38.310 38.487 0.126 0.000 0.986 369 N HN 0.405 nan 8.380 nan 0.000 0.428 370 L N 1.191 122.428 121.223 0.023 0.000 2.044 370 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 370 L C 2.031 178.892 176.870 -0.014 0.000 1.075 370 L CA 1.165 56.007 54.840 0.003 0.000 0.747 370 L CB -0.749 41.319 42.059 0.014 0.000 0.903 370 L HN 0.054 nan 8.230 nan 0.000 0.435 371 L N -0.950 120.271 121.223 -0.003 0.000 1.970 371 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 371 L C 2.527 179.364 176.870 -0.055 0.000 1.071 371 L CA 1.771 56.608 54.840 -0.006 0.000 0.751 371 L CB -0.602 41.473 42.059 0.027 0.000 0.889 371 L HN 0.222 nan 8.230 nan 0.000 0.432 372 I N -0.060 120.451 120.570 -0.099 0.000 2.113 372 I HA -0.384 3.786 4.170 -0.000 0.000 0.242 372 I C 2.809 178.791 176.117 -0.226 0.000 1.064 372 I CA 1.478 62.625 61.300 -0.254 0.000 1.320 372 I CB -0.513 37.258 38.000 -0.382 0.000 1.028 372 I HN 0.278 nan 8.210 nan 0.000 0.406 373 A N -0.392 122.340 122.820 -0.147 0.000 1.940 373 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 373 A C 2.422 179.948 177.584 -0.096 0.000 1.176 373 A CA 2.063 54.033 52.037 -0.111 0.000 0.631 373 A CB -1.272 17.685 19.000 -0.071 0.000 0.814 373 A HN 0.585 nan 8.150 nan 0.000 0.446 374 C N -1.141 118.107 119.300 -0.087 0.000 2.440 374 C HA -0.061 4.399 4.460 -0.000 0.000 0.278 374 C C 2.401 177.326 174.990 -0.108 0.000 1.295 374 C CA 1.222 60.179 59.018 -0.101 0.000 1.738 374 C CB -1.218 26.463 27.740 -0.099 0.000 1.987 374 C HN 0.770 nan 8.230 nan 0.000 0.492 375 D N 0.212 120.570 120.400 -0.070 0.000 2.178 375 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 375 D C 2.201 178.453 176.300 -0.079 0.000 0.980 375 D CA 1.217 55.212 54.000 -0.008 0.000 0.842 375 D CB 0.036 40.926 40.800 0.150 0.000 0.948 375 D HN 0.442 nan 8.370 nan 0.000 0.472 376 K N -0.082 120.270 120.400 -0.081 0.000 2.007 376 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 376 K C 2.109 178.617 176.600 -0.154 0.000 1.047 376 K CA 0.679 56.906 56.287 -0.100 0.000 0.937 376 K CB 0.102 32.560 32.500 -0.071 0.000 0.718 376 K HN -0.057 nan 8.250 nan 0.000 0.438 377 K N 1.146 121.470 120.400 -0.127 0.000 2.052 377 K HA -0.200 4.120 4.320 -0.000 0.000 0.215 377 K C 2.167 178.674 176.600 -0.156 0.000 1.053 377 K CA 1.568 57.783 56.287 -0.120 0.000 0.934 377 K CB -0.644 31.796 32.500 -0.101 0.000 0.717 377 K HN 0.177 nan 8.250 nan 0.000 0.450 378 L N 0.638 121.746 121.223 -0.192 0.000 2.056 378 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 378 L C 2.693 179.332 176.870 -0.385 0.000 1.078 378 L CA 1.198 55.920 54.840 -0.196 0.000 0.749 378 L CB -0.434 41.556 42.059 -0.115 0.000 0.901 378 L HN 0.302 nan 8.230 nan 0.000 0.433 379 E N 0.732 120.465 120.200 -0.779 0.000 2.085 379 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 379 E C 2.042 178.383 176.600 -0.431 0.000 0.994 379 E CA 1.247 56.961 56.400 -1.143 0.000 0.801 379 E CB -0.037 28.987 29.700 -1.128 0.000 0.743 379 E HN 0.455 nan 8.360 nan 0.000 0.453 380 A N 0.398 123.054 122.820 -0.274 0.000 2.248 380 A HA 0.157 4.477 4.320 -0.000 0.000 0.210 380 A C 1.220 178.746 177.584 -0.097 0.000 1.174 380 A CA 0.894 52.846 52.037 -0.142 0.000 0.750 380 A CB -0.763 18.174 19.000 -0.105 0.000 0.780 380 A HN 0.441 nan 8.150 nan 0.000 0.478 381 G N -0.995 107.742 108.800 -0.106 0.000 2.438 381 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.272 381 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.272 381 G C -0.425 174.451 174.900 -0.039 0.000 0.991 381 G CA 0.507 45.578 45.100 -0.047 0.000 1.348 381 G HN 0.874 nan 8.290 nan 0.000 0.483 382 Q N -0.655 119.118 119.800 -0.044 0.000 2.594 382 Q HA 0.591 4.931 4.340 -0.000 0.000 0.278 382 Q C 0.163 176.142 176.000 -0.035 0.000 0.961 382 Q CA -0.197 55.584 55.803 -0.036 0.000 0.844 382 Q CB 1.605 30.315 28.738 -0.047 0.000 1.475 382 Q HN 1.171 nan 8.270 nan 0.000 0.389 383 S N 1.097 116.786 115.700 -0.019 0.000 2.645 383 S HA 0.550 5.021 4.470 -0.000 0.000 0.266 383 S C 0.539 175.116 174.600 -0.040 0.000 1.258 383 S CA -0.163 58.030 58.200 -0.011 0.000 0.990 383 S CB 0.519 63.728 63.200 0.016 0.000 0.967 383 S HN 0.665 nan 8.310 nan 0.000 0.556 384 I N -2.015 118.528 120.570 -0.047 0.000 4.390 384 I HA 0.409 4.579 4.170 -0.000 0.000 0.334 384 I C 0.942 177.045 176.117 -0.023 0.000 1.379 384 I CA -0.090 61.166 61.300 -0.073 0.000 1.197 384 I CB -0.010 37.883 38.000 -0.179 0.000 1.396 384 I HN 0.712 nan 8.210 nan 0.000 0.511 385 D N 2.972 123.384 120.400 0.020 0.000 2.133 385 D HA -0.332 4.308 4.640 -0.000 0.000 0.195 385 D C 1.807 178.120 176.300 0.022 0.000 0.997 385 D CA 2.446 56.471 54.000 0.042 0.000 0.840 385 D CB 0.052 40.878 40.800 0.043 0.000 0.947 385 D HN 0.659 nan 8.370 nan 0.000 0.452 386 D N -0.290 120.115 120.400 0.008 0.000 2.317 386 D HA -0.154 4.486 4.640 -0.000 0.000 0.211 386 D C 1.898 178.197 176.300 -0.001 0.000 0.966 386 D CA 0.461 54.464 54.000 0.004 0.000 0.876 386 D CB -0.220 40.580 40.800 -0.001 0.000 0.927 386 D HN 0.390 nan 8.370 nan 0.000 0.519 387 M N 0.677 120.273 119.600 -0.007 0.000 2.193 387 M HA 0.104 4.584 4.480 -0.000 0.000 0.265 387 M C 1.371 177.671 176.300 -0.001 0.000 1.071 387 M CA 0.297 55.590 55.300 -0.011 0.000 1.140 387 M CB -0.422 32.161 32.600 -0.028 0.000 1.369 387 M HN -0.103 nan 8.290 nan 0.000 0.423 388 I N 2.635 123.210 120.570 0.008 0.000 2.826 388 I HA -0.051 4.119 4.170 -0.000 0.000 0.295 388 I C -1.911 174.214 176.117 0.014 0.000 1.213 388 I CA -1.324 59.988 61.300 0.020 0.000 1.436 388 I CB -0.264 37.762 38.000 0.043 0.000 1.348 388 I HN -0.077 nan 8.210 nan 0.000 0.570 389 P HA 0.062 nan 4.420 nan 0.000 0.264 389 P C -0.541 176.761 177.300 0.004 0.000 1.193 389 P CA -0.152 62.951 63.100 0.006 0.000 0.763 389 P CB 0.515 32.218 31.700 0.004 0.000 0.810 390 K N 0.000 120.401 120.400 0.002 0.000 2.780 390 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 390 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 390 K CB 0.000 32.500 32.500 0.000 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543