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 3c75_1_J DATA FIRST_RESID 52 DATA SEQUENCE QTEGQRGAAE AAAALAAGEA DEPVILEAPA PDARRVYIQD PAHFAAITQQ DATA SEQUENCE FVIDGSTGRI LGMTDGGFLP HPVAAEDGSF FAQASTVFER IARGKRTDYV DATA SEQUENCE EVFDPVTFLP IADIELPDAP RFLVGTYQWM NALTPDNKNL LFYQFSPAPA DATA SEQUENCE VGVVDLEGKT FDRMLDVPDc YHIFPASPTV FYMNcRDGSL ARVDFADGET DATA SEQUENCE KVTNTEVFHT EDELLINHPA FSLRSGRLVW PTYTGKIFQA DLTAEGATFR DATA SEQUENCE APIEALTEAE RADDWRPGGW QQTAYHRQSD RIYLLVDQRD EWKHKAASRF DATA SEQUENCE VVVLNAETGE RINKIELGHE IDSINVSQDA EPLLYALSAG TQTLHIYDAA DATA SEQUENCE TGEELRSVDQ LGRGPQIITT HDMDS 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 52 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 52 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 53 T N 0.479 115.022 114.554 -0.017 0.000 2.788 53 T HA 0.253 4.628 4.350 0.043 0.000 0.287 53 T C 1.246 175.933 174.700 -0.022 0.000 1.007 53 T CA 0.546 62.633 62.100 -0.021 0.000 1.005 53 T CB 0.864 69.719 68.868 -0.022 0.000 1.012 53 T HN 0.767 nan 8.240 nan 0.000 0.530 54 E N 0.666 120.851 120.200 -0.026 0.000 2.047 54 E HA -0.059 4.317 4.350 0.043 0.000 0.191 54 E C 2.142 178.728 176.600 -0.025 0.000 0.987 54 E CA 1.034 57.418 56.400 -0.027 0.000 0.799 54 E CB -0.446 29.234 29.700 -0.033 0.000 0.752 54 E HN 0.800 nan 8.360 nan 0.000 0.449 55 G N -0.071 108.714 108.800 -0.025 0.000 2.534 55 G HA2 -0.218 3.768 3.960 0.043 0.000 0.217 55 G HA3 -0.218 3.768 3.960 0.043 0.000 0.217 55 G C 1.291 176.180 174.900 -0.019 0.000 1.128 55 G CA 0.255 45.342 45.100 -0.022 0.000 0.784 55 G HN 0.228 nan 8.290 nan 0.000 0.542 56 Q N -0.524 119.265 119.800 -0.018 0.000 2.062 56 Q HA 0.076 4.441 4.340 0.043 0.000 0.196 56 Q C 2.691 178.682 176.000 -0.015 0.000 0.967 56 Q CA 0.293 56.087 55.803 -0.015 0.000 0.832 56 Q CB -0.169 28.560 28.738 -0.015 0.000 0.899 56 Q HN 0.149 nan 8.270 nan 0.000 0.442 57 R N 0.834 121.325 120.500 -0.016 0.000 2.091 57 R HA -0.109 4.257 4.340 0.043 0.000 0.238 57 R C 2.121 178.412 176.300 -0.015 0.000 1.136 57 R CA 1.754 57.846 56.100 -0.015 0.000 0.959 57 R CB -0.929 29.362 30.300 -0.016 0.000 0.856 57 R HN 0.380 nan 8.270 nan 0.000 0.437 58 G N -0.004 108.786 108.800 -0.017 0.000 2.418 58 G HA2 -0.253 3.732 3.960 0.043 0.000 0.217 58 G HA3 -0.253 3.732 3.960 0.043 0.000 0.217 58 G C 1.603 176.495 174.900 -0.014 0.000 1.158 58 G CA 1.144 46.234 45.100 -0.016 0.000 0.771 58 G HN 0.493 nan 8.290 nan 0.000 0.545 59 A N 1.366 124.178 122.820 -0.014 0.000 1.858 59 A HA 0.209 4.555 4.320 0.043 0.000 0.216 59 A C 2.880 180.458 177.584 -0.011 0.000 1.190 59 A CA 2.577 54.607 52.037 -0.012 0.000 0.617 59 A CB -1.077 17.916 19.000 -0.012 0.000 0.827 59 A HN 0.902 nan 8.150 nan 0.000 0.443 60 A N -0.583 122.230 122.820 -0.011 0.000 1.892 60 A HA -0.253 4.093 4.320 0.043 0.000 0.218 60 A C 1.994 179.572 177.584 -0.009 0.000 1.188 60 A CA 1.916 53.947 52.037 -0.009 0.000 0.631 60 A CB -0.694 18.301 19.000 -0.009 0.000 0.822 60 A HN 0.643 nan 8.150 nan 0.000 0.447 61 E N -0.696 119.498 120.200 -0.010 0.000 2.070 61 E HA -0.210 4.166 4.350 0.043 0.000 0.197 61 E C 2.336 178.930 176.600 -0.010 0.000 1.004 61 E CA 1.231 57.625 56.400 -0.010 0.000 0.805 61 E CB -0.248 29.445 29.700 -0.012 0.000 0.744 61 E HN 0.620 nan 8.360 nan 0.000 0.451 62 A N 1.018 123.831 122.820 -0.010 0.000 1.929 62 A HA -0.008 4.338 4.320 0.043 0.000 0.216 62 A C 2.341 179.920 177.584 -0.008 0.000 1.176 62 A CA 1.441 53.472 52.037 -0.010 0.000 0.628 62 A CB -0.456 18.538 19.000 -0.010 0.000 0.816 62 A HN 0.311 nan 8.150 nan 0.000 0.444 63 A N 0.060 122.875 122.820 -0.008 0.000 1.940 63 A HA 0.091 4.437 4.320 0.043 0.000 0.219 63 A C 2.465 180.045 177.584 -0.007 0.000 1.176 63 A CA 2.233 54.266 52.037 -0.007 0.000 0.631 63 A CB -0.923 18.073 19.000 -0.007 0.000 0.814 63 A HN 0.990 nan 8.150 nan 0.000 0.446 64 A N -0.223 122.593 122.820 -0.007 0.000 1.855 64 A HA 0.226 4.571 4.320 0.043 0.000 0.215 64 A C 2.539 180.119 177.584 -0.006 0.000 1.191 64 A CA 1.960 53.993 52.037 -0.006 0.000 0.613 64 A CB -1.184 17.813 19.000 -0.006 0.000 0.829 64 A HN 1.158 nan 8.150 nan 0.000 0.442 65 A N -0.445 122.371 122.820 -0.007 0.000 1.986 65 A HA -0.153 4.193 4.320 0.043 0.000 0.220 65 A C 2.190 179.770 177.584 -0.006 0.000 1.171 65 A CA 1.672 53.705 52.037 -0.006 0.000 0.640 65 A CB -0.579 18.417 19.000 -0.007 0.000 0.811 65 A HN 0.517 nan 8.150 nan 0.000 0.451 66 L N -1.242 119.978 121.223 -0.006 0.000 2.109 66 L HA -0.115 4.251 4.340 0.043 0.000 0.207 66 L C 2.953 179.820 176.870 -0.005 0.000 1.086 66 L CA 1.295 56.131 54.840 -0.005 0.000 0.760 66 L CB -0.582 41.473 42.059 -0.006 0.000 0.910 66 L HN 0.463 nan 8.230 nan 0.000 0.437 67 A N 0.113 122.930 122.820 -0.005 0.000 1.877 67 A HA -0.022 4.324 4.320 0.043 0.000 0.216 67 A C 1.596 179.177 177.584 -0.004 0.000 1.186 67 A CA 1.296 53.331 52.037 -0.004 0.000 0.620 67 A CB -0.611 18.386 19.000 -0.004 0.000 0.822 67 A HN 0.468 nan 8.150 nan 0.000 0.443 68 A N -1.427 121.391 122.820 -0.004 0.000 2.296 68 A HA 0.508 4.854 4.320 0.043 0.000 0.276 68 A C 1.747 179.328 177.584 -0.004 0.000 1.356 68 A CA 0.352 52.386 52.037 -0.004 0.000 0.825 68 A CB -0.821 18.177 19.000 -0.004 0.000 1.308 68 A HN 0.657 nan 8.150 nan 0.000 0.515 69 G N -1.446 107.352 108.800 -0.004 0.000 2.496 69 G HA2 0.064 4.050 3.960 0.043 0.000 0.214 69 G HA3 0.064 4.050 3.960 0.043 0.000 0.214 69 G C 0.132 175.030 174.900 -0.004 0.000 1.234 69 G CA 0.529 45.627 45.100 -0.004 0.000 0.807 69 G HN 0.856 nan 8.290 nan 0.000 0.543 70 E N 0.984 121.181 120.200 -0.004 0.000 1.173 70 E HA -0.098 4.277 4.350 0.043 0.000 0.264 70 E C 0.651 177.248 176.600 -0.005 0.000 1.053 70 E CA -0.306 56.092 56.400 -0.005 0.000 0.899 70 E CB -0.785 28.912 29.700 -0.005 0.000 0.855 70 E HN 0.546 nan 8.360 nan 0.000 0.297 71 A N 3.257 126.075 122.820 -0.005 0.000 2.310 71 A HA 0.151 4.497 4.320 0.043 0.000 0.260 71 A C 0.210 177.790 177.584 -0.006 0.000 1.112 71 A CA -0.337 51.697 52.037 -0.005 0.000 0.804 71 A CB 0.539 19.537 19.000 -0.005 0.000 1.081 71 A HN 0.388 nan 8.150 nan 0.000 0.499 72 D N 1.241 121.637 120.400 -0.006 0.000 2.373 72 D HA 0.304 4.970 4.640 0.043 0.000 0.227 72 D C -0.661 175.635 176.300 -0.007 0.000 1.091 72 D CA 0.067 54.062 54.000 -0.007 0.000 0.840 72 D CB 1.136 41.931 40.800 -0.008 0.000 1.060 72 D HN 0.379 nan 8.370 nan 0.000 0.502 73 E N 2.405 122.600 120.200 -0.008 0.000 2.731 73 E HA 0.238 4.613 4.350 0.043 0.000 0.220 73 E C -2.186 174.409 176.600 -0.009 0.000 1.087 73 E CA -1.648 54.748 56.400 -0.007 0.000 1.020 73 E CB 0.656 30.352 29.700 -0.006 0.000 1.339 73 E HN 0.163 nan 8.360 nan 0.000 0.444 74 P HA -0.111 nan 4.420 nan 0.000 0.259 74 P C -0.538 176.755 177.300 -0.011 0.000 1.155 74 P CA 0.490 63.584 63.100 -0.010 0.000 0.759 74 P CB 0.504 32.198 31.700 -0.009 0.000 0.753 75 V N 4.046 123.951 119.914 -0.014 0.000 3.181 75 V HA 0.384 4.530 4.120 0.043 0.000 0.308 75 V C 0.044 176.126 176.094 -0.020 0.000 1.214 75 V CA -0.867 61.424 62.300 -0.015 0.000 1.053 75 V CB 2.333 34.147 31.823 -0.014 0.000 1.069 75 V HN 0.293 nan 8.190 nan 0.000 0.441 76 I N 2.756 123.314 120.570 -0.020 0.000 2.325 76 I HA 0.293 4.489 4.170 0.043 0.000 0.291 76 I C 0.067 176.159 176.117 -0.041 0.000 1.019 76 I CA -0.026 61.256 61.300 -0.029 0.000 1.302 76 I CB 0.772 38.760 38.000 -0.020 0.000 1.401 76 I HN 0.355 nan 8.210 nan 0.000 0.485 77 L N 6.235 127.420 121.223 -0.062 0.000 2.475 77 L HA 0.299 4.665 4.340 0.043 0.000 0.250 77 L C 0.397 177.203 176.870 -0.107 0.000 1.224 77 L CA -0.185 54.607 54.840 -0.080 0.000 0.821 77 L CB 0.303 42.303 42.059 -0.097 0.000 1.141 77 L HN 0.587 nan 8.230 nan 0.000 0.494 78 E N -0.261 119.872 120.200 -0.110 0.000 2.317 78 E HA 0.530 4.906 4.350 0.043 0.000 0.270 78 E C -1.140 175.368 176.600 -0.154 0.000 0.885 78 E CA -0.876 55.451 56.400 -0.121 0.000 0.760 78 E CB 2.253 31.926 29.700 -0.045 0.000 1.227 78 E HN 0.615 nan 8.360 nan 0.000 0.434 79 A N 3.199 125.891 122.820 -0.214 0.000 2.322 79 A HA 0.505 4.850 4.320 0.043 0.000 0.269 79 A C -2.061 175.508 177.584 -0.025 0.000 1.094 79 A CA -1.118 50.820 52.037 -0.164 0.000 0.807 79 A CB -0.189 18.680 19.000 -0.220 0.000 1.047 79 A HN 0.339 nan 8.150 nan 0.000 0.487 80 P HA 0.200 nan 4.420 nan 0.000 0.272 80 P C 0.035 177.365 177.300 0.049 0.000 1.248 80 P CA 0.144 63.252 63.100 0.013 0.000 0.799 80 P CB 0.303 32.006 31.700 0.005 0.000 0.997 81 A N 1.213 124.060 122.820 0.045 0.000 2.425 81 A HA 0.386 4.731 4.320 0.043 0.000 0.242 81 A C -1.996 175.621 177.584 0.056 0.000 1.077 81 A CA -1.021 51.050 52.037 0.058 0.000 0.781 81 A CB -1.606 17.418 19.000 0.040 0.000 1.020 81 A HN 0.400 nan 8.150 nan 0.000 0.494 82 P HA 0.278 nan 4.420 nan 0.000 0.268 82 P C -0.942 176.362 177.300 0.007 0.000 1.205 82 P CA 0.294 63.408 63.100 0.024 0.000 0.771 82 P CB 0.588 32.230 31.700 -0.096 0.000 0.858 83 D N 0.139 120.565 120.400 0.044 0.000 2.610 83 D HA 0.485 5.151 4.640 0.043 0.000 0.271 83 D C 0.259 176.617 176.300 0.097 0.000 1.174 83 D CA -1.015 53.014 54.000 0.049 0.000 0.949 83 D CB 0.345 41.171 40.800 0.043 0.000 1.430 83 D HN 0.113 nan 8.370 nan 0.000 0.467 84 A N -0.423 122.451 122.820 0.090 0.000 2.248 84 A HA -0.048 4.297 4.320 0.043 0.000 0.210 84 A C 1.511 179.173 177.584 0.130 0.000 1.174 84 A CA 0.694 52.800 52.037 0.115 0.000 0.750 84 A CB -0.524 18.526 19.000 0.083 0.000 0.780 84 A HN 0.365 nan 8.150 nan 0.000 0.478 85 R N -0.604 119.965 120.500 0.115 0.000 2.397 85 R HA 0.126 4.491 4.340 0.043 0.000 0.241 85 R C 0.643 177.015 176.300 0.121 0.000 0.914 85 R CA -0.069 56.110 56.100 0.131 0.000 1.071 85 R CB -0.283 30.071 30.300 0.090 0.000 1.116 85 R HN 0.605 nan 8.270 nan 0.000 0.524 86 R N 0.988 121.540 120.500 0.086 0.000 2.490 86 R HA 0.287 4.652 4.340 0.043 0.000 0.280 86 R C -0.808 175.443 176.300 -0.082 0.000 1.077 86 R CA -0.008 56.077 56.100 -0.026 0.000 1.065 86 R CB 1.066 31.355 30.300 -0.018 0.000 1.003 86 R HN -0.121 nan 8.270 nan 0.000 0.470 87 V N 5.187 124.925 119.914 -0.292 0.000 2.925 87 V HA 0.497 4.642 4.120 0.043 0.000 0.311 87 V C -1.892 173.950 176.094 -0.419 0.000 1.104 87 V CA -0.708 61.387 62.300 -0.342 0.000 0.954 87 V CB 1.923 33.290 31.823 -0.760 0.000 1.022 87 V HN 0.782 nan 8.190 nan 0.000 0.427 88 Y N 5.892 126.020 120.300 -0.287 0.000 2.377 88 Y HA 0.691 5.264 4.550 0.039 0.000 0.339 88 Y C 0.101 175.887 175.900 -0.190 0.000 1.011 88 Y CA -1.252 56.693 58.100 -0.257 0.000 1.093 88 Y CB 1.901 40.169 38.460 -0.321 0.000 1.201 88 Y HN 0.376 nan 8.280 nan 0.000 0.455 89 I N 3.588 124.180 120.570 0.037 0.000 2.464 89 I HA 0.202 4.398 4.170 0.043 0.000 0.277 89 I C -0.243 175.923 176.117 0.082 0.000 1.040 89 I CA -0.939 60.389 61.300 0.047 0.000 1.153 89 I CB 0.870 38.904 38.000 0.057 0.000 1.274 89 I HN 0.619 nan 8.210 nan 0.000 0.469 90 Q N 4.505 124.296 119.800 -0.014 0.000 2.354 90 Q HA 0.252 4.617 4.340 0.043 0.000 0.244 90 Q C -0.868 175.093 176.000 -0.065 0.000 0.969 90 Q CA 0.393 56.155 55.803 -0.069 0.000 0.885 90 Q CB 1.095 29.758 28.738 -0.125 0.000 1.241 90 Q HN 0.529 nan 8.270 nan 0.000 0.461 91 D N 3.394 123.737 120.400 -0.094 0.000 2.346 91 D HA 0.373 5.039 4.640 0.043 0.000 0.255 91 D C -2.280 173.907 176.300 -0.188 0.000 1.276 91 D CA -1.975 51.955 54.000 -0.117 0.000 0.941 91 D CB 1.442 42.249 40.800 0.012 0.000 1.199 91 D HN 0.363 nan 8.370 nan 0.000 0.537 92 P HA -0.017 nan 4.420 nan 0.000 0.219 92 P C 0.359 177.475 177.300 -0.306 0.000 1.146 92 P CA 1.668 64.581 63.100 -0.311 0.000 0.808 92 P CB 0.097 31.533 31.700 -0.440 0.000 0.779 93 A N -1.417 121.168 122.820 -0.390 0.000 2.822 93 A HA -0.240 4.105 4.320 0.043 0.000 0.287 93 A C 0.077 177.471 177.584 -0.317 0.000 1.479 93 A CA 0.914 52.744 52.037 -0.345 0.000 0.779 93 A CB -2.862 16.062 19.000 -0.126 0.000 1.022 93 A HN 0.486 nan 8.150 nan 0.000 0.532 94 H N -2.905 115.961 119.070 -0.341 0.000 2.692 94 H HA -0.224 4.355 4.556 0.038 0.000 0.316 94 H C 0.473 175.647 175.328 -0.256 0.000 1.176 94 H CA 1.597 57.379 56.048 -0.443 0.000 1.142 94 H CB -2.332 27.304 29.762 -0.210 0.000 1.475 94 H HN 1.645 nan 8.280 nan 0.000 0.423 95 F N -3.881 116.092 119.950 0.037 0.000 3.058 95 F HA -0.186 4.358 4.527 0.028 0.000 0.295 95 F C 1.249 177.192 175.800 0.238 0.000 0.875 95 F CA 0.258 58.343 58.000 0.141 0.000 1.150 95 F CB -1.894 37.205 39.000 0.165 0.000 1.175 95 F HN 0.594 nan 8.300 nan 0.000 0.599 96 A N 0.196 123.173 122.820 0.262 0.000 2.332 96 A HA 0.753 5.098 4.320 0.043 0.000 0.258 96 A C 1.361 179.113 177.584 0.280 0.000 1.087 96 A CA 0.106 52.262 52.037 0.197 0.000 0.802 96 A CB 0.674 19.732 19.000 0.097 0.000 1.042 96 A HN 0.964 nan 8.150 nan 0.000 0.489 97 A N 1.153 124.054 122.820 0.135 0.000 2.066 97 A HA 0.278 4.624 4.320 0.043 0.000 0.218 97 A C 0.857 178.565 177.584 0.207 0.000 1.157 97 A CA 1.465 53.561 52.037 0.099 0.000 0.670 97 A CB -0.787 18.155 19.000 -0.096 0.000 0.804 97 A HN 1.121 nan 8.150 nan 0.000 0.453 98 I N -4.156 116.503 120.570 0.148 0.000 3.002 98 I HA 0.797 4.993 4.170 0.043 0.000 0.310 98 I C -0.354 175.808 176.117 0.075 0.000 1.087 98 I CA -0.557 60.816 61.300 0.122 0.000 1.017 98 I CB 2.504 40.554 38.000 0.083 0.000 1.226 98 I HN 0.047 nan 8.210 nan 0.000 0.443 99 T N 0.073 114.649 114.554 0.036 0.000 2.762 99 T HA 0.617 4.993 4.350 0.043 0.000 0.301 99 T C -1.025 173.627 174.700 -0.079 0.000 1.299 99 T CA -0.904 61.181 62.100 -0.025 0.000 1.005 99 T CB 1.952 70.796 68.868 -0.041 0.000 1.377 99 T HN 0.812 nan 8.240 nan 0.000 0.504 100 Q N -0.182 119.525 119.800 -0.155 0.000 2.456 100 Q HA 0.630 4.996 4.340 0.043 0.000 0.283 100 Q C -1.457 174.299 176.000 -0.407 0.000 1.084 100 Q CA -0.929 54.686 55.803 -0.313 0.000 0.801 100 Q CB 2.933 31.388 28.738 -0.471 0.000 1.434 100 Q HN 0.780 nan 8.270 nan 0.000 0.419 101 Q N 1.289 120.791 119.800 -0.498 0.000 2.323 101 Q HA 0.559 4.924 4.340 0.043 0.000 0.271 101 Q C -1.785 173.901 176.000 -0.524 0.000 1.048 101 Q CA -0.492 55.089 55.803 -0.370 0.000 0.792 101 Q CB 1.165 29.806 28.738 -0.161 0.000 1.280 101 Q HN 0.494 nan 8.270 nan 0.000 0.441 102 F N 2.024 121.917 119.950 -0.094 0.000 2.469 102 F HA 0.510 5.061 4.527 0.040 0.000 0.332 102 F C -0.369 175.311 175.800 -0.199 0.000 1.103 102 F CA -0.983 56.948 58.000 -0.115 0.000 0.979 102 F CB 1.752 40.680 39.000 -0.119 0.000 1.137 102 F HN 0.221 nan 8.300 nan 0.000 0.463 103 V N 5.130 125.001 119.914 -0.072 0.000 2.350 103 V HA 0.430 4.576 4.120 0.043 0.000 0.276 103 V C -0.003 175.967 176.094 -0.207 0.000 1.028 103 V CA -0.539 61.547 62.300 -0.357 0.000 0.860 103 V CB 1.011 32.608 31.823 -0.376 0.000 0.990 103 V HN 0.578 nan 8.190 nan 0.000 0.453 104 I N 3.335 123.732 120.570 -0.289 0.000 2.509 104 I HA 0.374 4.570 4.170 0.043 0.000 0.293 104 I C -0.546 175.468 176.117 -0.171 0.000 1.020 104 I CA -0.653 60.532 61.300 -0.190 0.000 1.088 104 I CB 2.309 40.190 38.000 -0.197 0.000 1.267 104 I HN 0.524 nan 8.210 nan 0.000 0.430 105 D N 4.088 124.428 120.400 -0.099 0.000 2.336 105 D HA 0.203 4.869 4.640 0.043 0.000 0.249 105 D C 1.216 177.501 176.300 -0.025 0.000 1.213 105 D CA 0.014 53.981 54.000 -0.054 0.000 0.870 105 D CB 1.595 42.377 40.800 -0.031 0.000 1.076 105 D HN 0.666 nan 8.370 nan 0.000 0.483 106 G N 2.322 111.135 108.800 0.022 0.000 2.432 106 G HA2 -0.233 3.752 3.960 0.043 0.000 0.219 106 G HA3 -0.233 3.752 3.960 0.043 0.000 0.219 106 G C 1.491 176.452 174.900 0.102 0.000 1.135 106 G CA 0.451 45.628 45.100 0.128 0.000 0.767 106 G HN 0.520 nan 8.290 nan 0.000 0.550 107 S N -0.054 115.683 115.700 0.062 0.000 2.419 107 S HA -0.085 4.411 4.470 0.043 0.000 0.233 107 S C 2.346 176.956 174.600 0.017 0.000 1.016 107 S CA 1.833 60.055 58.200 0.038 0.000 0.974 107 S CB -0.115 63.101 63.200 0.027 0.000 0.786 107 S HN 0.724 nan 8.310 nan 0.000 0.492 108 T N -3.796 110.762 114.554 0.006 0.000 2.969 108 T HA 0.478 4.853 4.350 0.043 0.000 0.258 108 T C 1.347 176.032 174.700 -0.024 0.000 0.962 108 T CA 0.619 62.713 62.100 -0.010 0.000 0.903 108 T CB 0.488 69.347 68.868 -0.015 0.000 1.177 108 T HN 0.483 nan 8.240 nan 0.000 0.511 109 G N 2.074 110.857 108.800 -0.028 0.000 2.143 109 G HA2 -0.288 3.698 3.960 0.043 0.000 0.248 109 G HA3 -0.288 3.698 3.960 0.043 0.000 0.248 109 G C 0.021 174.879 174.900 -0.070 0.000 0.991 109 G CA 0.166 45.233 45.100 -0.056 0.000 0.689 109 G HN 0.858 nan 8.290 nan 0.000 0.522 110 R N 0.179 120.645 120.500 -0.057 0.000 2.297 110 R HA 0.620 4.986 4.340 0.043 0.000 0.308 110 R C 0.705 176.969 176.300 -0.060 0.000 1.029 110 R CA -0.891 55.175 56.100 -0.056 0.000 0.929 110 R CB 0.296 30.569 30.300 -0.044 0.000 1.046 110 R HN 0.231 nan 8.270 nan 0.000 0.461 111 I N 6.696 127.234 120.570 -0.054 0.000 2.533 111 I HA -0.059 4.136 4.170 0.043 0.000 0.284 111 I C 1.057 177.157 176.117 -0.028 0.000 1.109 111 I CA 0.048 61.329 61.300 -0.032 0.000 1.412 111 I CB 0.919 38.920 38.000 0.002 0.000 1.396 111 I HN 0.697 nan 8.210 nan 0.000 0.543 112 L N 5.787 126.996 121.223 -0.023 0.000 2.202 112 L HA 0.365 4.731 4.340 0.043 0.000 0.205 112 L C 1.110 177.931 176.870 -0.083 0.000 1.083 112 L CA 0.224 55.037 54.840 -0.045 0.000 0.790 112 L CB -0.415 41.638 42.059 -0.009 0.000 0.942 112 L HN 0.823 nan 8.230 nan 0.000 0.452 113 G N -1.013 107.829 108.800 0.070 0.000 2.428 113 G HA2 0.538 4.524 3.960 0.043 0.000 0.304 113 G HA3 0.538 4.524 3.960 0.043 0.000 0.304 113 G C -1.510 173.559 174.900 0.281 0.000 1.303 113 G CA -0.671 44.508 45.100 0.133 0.000 0.825 113 G HN -0.169 nan 8.290 nan 0.000 0.484 114 M N -0.592 119.157 119.600 0.249 0.000 2.704 114 M HA 0.720 5.226 4.480 0.043 0.000 0.284 114 M C -0.923 175.374 176.300 -0.005 0.000 1.275 114 M CA -0.779 54.538 55.300 0.027 0.000 0.811 114 M CB 2.611 35.149 32.600 -0.103 0.000 1.741 114 M HN 0.524 nan 8.290 nan 0.000 0.458 115 T N 0.249 114.698 114.554 -0.175 0.000 2.952 115 T HA 0.335 4.711 4.350 0.043 0.000 0.305 115 T C -1.856 172.754 174.700 -0.150 0.000 1.064 115 T CA -0.601 61.374 62.100 -0.208 0.000 1.008 115 T CB 1.451 70.107 68.868 -0.353 0.000 1.078 115 T HN 0.496 nan 8.240 nan 0.000 0.459 116 D N 1.542 121.910 120.400 -0.053 0.000 2.175 116 D HA 0.668 5.334 4.640 0.043 0.000 0.248 116 D C 0.199 176.544 176.300 0.075 0.000 1.047 116 D CA 0.278 54.274 54.000 -0.006 0.000 0.883 116 D CB 1.782 42.599 40.800 0.028 0.000 1.180 116 D HN 0.715 nan 8.370 nan 0.000 0.438 117 G N -0.207 108.628 108.800 0.059 0.000 2.680 117 G HA2 0.585 4.570 3.960 0.043 0.000 0.290 117 G HA3 0.585 4.570 3.960 0.043 0.000 0.290 117 G C 0.198 175.164 174.900 0.109 0.000 1.355 117 G CA -0.478 44.682 45.100 0.099 0.000 0.903 117 G HN 0.442 nan 8.290 nan 0.000 0.474 118 G N -0.698 108.184 108.800 0.136 0.000 3.372 118 G HA2 0.395 4.381 3.960 0.043 0.000 0.178 118 G HA3 0.395 4.381 3.960 0.043 0.000 0.178 118 G C -0.591 174.454 174.900 0.241 0.000 1.817 118 G CA -0.393 44.826 45.100 0.199 0.000 0.996 118 G HN 0.467 nan 8.290 nan 0.000 0.559 119 F N 1.508 121.523 119.950 0.109 0.000 2.421 119 F HA 0.468 5.000 4.527 0.007 0.000 0.358 119 F C 0.862 176.694 175.800 0.054 0.000 1.115 119 F CA -1.417 56.652 58.000 0.116 0.000 1.160 119 F CB -0.190 38.957 39.000 0.246 0.000 1.123 119 F HN 0.229 nan 8.300 nan 0.000 0.508 120 L N 6.219 127.252 121.223 -0.317 0.000 3.854 120 L HA -0.215 4.150 4.340 0.043 0.000 0.460 120 L C -2.080 174.657 176.870 -0.221 0.000 1.228 120 L CA -0.384 54.232 54.840 -0.374 0.000 0.760 120 L CB -1.542 40.135 42.059 -0.636 0.000 1.597 120 L HN 0.431 nan 8.230 nan 0.000 0.852 121 P HA 0.033 nan 4.420 nan 0.000 0.272 121 P C -0.648 176.591 177.300 -0.102 0.000 1.230 121 P CA 0.106 63.139 63.100 -0.112 0.000 0.788 121 P CB 0.750 32.399 31.700 -0.085 0.000 0.949 122 H N 2.149 121.134 119.070 -0.142 0.000 2.551 122 H HA 0.434 5.016 4.556 0.043 0.000 0.321 122 H C -2.210 173.058 175.328 -0.100 0.000 1.028 122 H CA -1.977 53.996 56.048 -0.124 0.000 1.215 122 H CB 1.241 30.933 29.762 -0.117 0.000 1.414 122 H HN 0.271 nan 8.280 nan 0.000 0.480 123 P HA 0.261 nan 4.420 nan 0.000 0.285 123 P C -1.289 175.942 177.300 -0.114 0.000 1.269 123 P CA -0.628 62.389 63.100 -0.139 0.000 0.844 123 P CB 2.392 33.977 31.700 -0.192 0.000 1.094 124 V N -2.757 117.123 119.914 -0.058 0.000 3.147 124 V HA 0.938 5.083 4.120 0.043 0.000 0.306 124 V C -1.269 174.761 176.094 -0.107 0.000 1.209 124 V CA -1.388 60.869 62.300 -0.072 0.000 1.023 124 V CB 1.515 33.375 31.823 0.062 0.000 1.059 124 V HN 0.755 nan 8.190 nan 0.000 0.435 125 A N 1.776 124.488 122.820 -0.180 0.000 2.446 125 A HA 0.927 5.272 4.320 0.043 0.000 0.282 125 A C 0.103 177.591 177.584 -0.160 0.000 1.102 125 A CA -0.164 51.721 52.037 -0.254 0.000 0.737 125 A CB 1.065 19.637 19.000 -0.714 0.000 1.212 125 A HN 2.497 nan 8.150 nan 0.000 0.434 126 A N 2.373 125.022 122.820 -0.285 0.000 2.563 126 A HA 0.284 4.629 4.320 0.043 0.000 0.256 126 A C 1.106 178.723 177.584 0.054 0.000 1.056 126 A CA 0.215 52.087 52.037 -0.277 0.000 0.775 126 A CB 0.021 18.527 19.000 -0.824 0.000 0.973 126 A HN 0.805 nan 8.150 nan 0.000 0.516 127 E N 2.150 122.405 120.200 0.091 0.000 2.187 127 E HA -0.232 4.143 4.350 0.043 0.000 0.199 127 E C 1.208 177.892 176.600 0.139 0.000 1.004 127 E CA 1.797 58.289 56.400 0.153 0.000 0.813 127 E CB -0.167 29.600 29.700 0.110 0.000 0.736 127 E HN 0.958 nan 8.360 nan 0.000 0.468 128 D N -0.987 119.443 120.400 0.050 0.000 2.349 128 D HA 0.036 4.701 4.640 0.043 0.000 0.224 128 D C 1.247 177.484 176.300 -0.104 0.000 1.029 128 D CA 0.812 54.810 54.000 -0.003 0.000 0.879 128 D CB -0.180 40.623 40.800 0.005 0.000 0.906 128 D HN 0.183 nan 8.370 nan 0.000 0.528 129 G N 0.416 109.080 108.800 -0.226 0.000 2.148 129 G HA2 -0.357 3.628 3.960 0.043 0.000 0.254 129 G HA3 -0.357 3.628 3.960 0.043 0.000 0.254 129 G C 1.094 175.866 174.900 -0.213 0.000 0.981 129 G CA 0.806 45.536 45.100 -0.616 0.000 0.670 129 G HN 0.581 nan 8.290 nan 0.000 0.528 130 S N -0.807 114.831 115.700 -0.103 0.000 2.474 130 S HA 0.451 4.947 4.470 0.043 0.000 0.235 130 S C 0.671 175.434 174.600 0.271 0.000 0.997 130 S CA 1.311 59.559 58.200 0.081 0.000 0.949 130 S CB -0.372 62.919 63.200 0.152 0.000 0.766 130 S HN 2.059 nan 8.310 nan 0.000 0.517 131 F N -1.173 118.895 119.950 0.198 0.000 3.174 131 F HA 0.604 5.155 4.527 0.041 0.000 0.333 131 F C -1.920 174.113 175.800 0.389 0.000 1.090 131 F CA -2.637 55.510 58.000 0.245 0.000 0.853 131 F CB 0.165 39.223 39.000 0.097 0.000 1.463 131 F HN 0.027 nan 8.300 nan 0.000 0.451 132 F N 0.065 120.359 119.950 0.573 0.000 2.601 132 F HA 1.039 5.588 4.527 0.037 0.000 0.309 132 F C -0.688 175.383 175.800 0.452 0.000 1.089 132 F CA -0.747 57.438 58.000 0.309 0.000 0.940 132 F CB 1.396 40.350 39.000 -0.077 0.000 1.273 132 F HN 1.105 nan 8.300 nan 0.000 0.450 133 A N 2.293 125.325 122.820 0.352 0.000 2.548 133 A HA 0.952 5.298 4.320 0.043 0.000 0.282 133 A C -1.407 176.268 177.584 0.152 0.000 1.288 133 A CA -0.444 51.658 52.037 0.107 0.000 0.748 133 A CB 1.939 20.962 19.000 0.039 0.000 1.339 133 A HN 1.190 nan 8.150 nan 0.000 0.475 134 Q N -1.710 118.100 119.800 0.017 0.000 2.594 134 Q HA 0.641 5.006 4.340 0.043 0.000 0.278 134 Q C -1.393 174.547 176.000 -0.101 0.000 0.961 134 Q CA -0.576 55.242 55.803 0.025 0.000 0.844 134 Q CB 1.469 30.277 28.738 0.116 0.000 1.475 134 Q HN 1.743 nan 8.270 nan 0.000 0.389 135 A N 1.351 124.097 122.820 -0.123 0.000 2.287 135 A HA 0.753 5.098 4.320 0.043 0.000 0.317 135 A C -0.750 176.620 177.584 -0.358 0.000 1.220 135 A CA -0.206 51.663 52.037 -0.280 0.000 0.835 135 A CB 1.669 20.518 19.000 -0.252 0.000 1.180 135 A HN 0.639 nan 8.150 nan 0.000 0.500 136 S N 1.130 116.414 115.700 -0.693 0.000 2.671 136 S HA 0.873 5.369 4.470 0.043 0.000 0.299 136 S C -0.504 173.671 174.600 -0.708 0.000 1.116 136 S CA -0.309 57.477 58.200 -0.690 0.000 0.912 136 S CB 1.721 64.534 63.200 -0.646 0.000 1.130 136 S HN 0.748 nan 8.310 nan 0.000 0.501 137 T N 1.867 116.291 114.554 -0.217 0.000 2.928 137 T HA 0.616 4.992 4.350 0.043 0.000 0.296 137 T C -0.666 174.114 174.700 0.134 0.000 1.000 137 T CA -0.532 61.549 62.100 -0.031 0.000 0.989 137 T CB 1.141 70.056 68.868 0.079 0.000 1.005 137 T HN 0.903 nan 8.240 nan 0.000 0.442 138 V N 0.310 120.231 119.914 0.011 0.000 3.126 138 V HA 0.956 5.101 4.120 0.043 0.000 0.314 138 V C -1.467 174.387 176.094 -0.400 0.000 1.138 138 V CA -1.118 61.200 62.300 0.031 0.000 1.034 138 V CB 1.743 33.623 31.823 0.095 0.000 1.075 138 V HN 0.704 nan 8.190 nan 0.000 0.442 139 F N -0.694 119.269 119.950 0.021 0.000 2.603 139 F HA 0.621 5.170 4.527 0.036 0.000 0.317 139 F C 1.200 176.992 175.800 -0.015 0.000 1.066 139 F CA -0.664 57.331 58.000 -0.008 0.000 0.941 139 F CB 2.065 41.039 39.000 -0.042 0.000 1.291 139 F HN 0.703 nan 8.300 nan 0.000 0.472 140 E N 0.331 120.614 120.200 0.138 0.000 2.077 140 E HA -0.047 4.329 4.350 0.043 0.000 0.193 140 E C 0.306 176.947 176.600 0.068 0.000 0.989 140 E CA 1.396 57.836 56.400 0.067 0.000 0.800 140 E CB 0.272 30.000 29.700 0.047 0.000 0.746 140 E HN 0.190 nan 8.360 nan 0.000 0.452 141 R N 0.114 120.666 120.500 0.087 0.000 2.443 141 R HA 0.228 4.594 4.340 0.043 0.000 0.287 141 R C 0.253 176.574 176.300 0.034 0.000 1.425 141 R CA -0.270 55.856 56.100 0.045 0.000 1.300 141 R CB -0.028 30.285 30.300 0.021 0.000 1.129 141 R HN 0.172 nan 8.270 nan 0.000 0.577 142 I N 0.999 121.596 120.570 0.046 0.000 4.843 142 I HA -0.522 3.673 4.170 0.043 0.000 0.041 142 I C 1.398 177.494 176.117 -0.035 0.000 0.633 142 I CA 2.772 64.084 61.300 0.019 0.000 0.436 142 I CB -1.045 36.942 38.000 -0.022 0.000 0.459 142 I HN 0.565 nan 8.210 nan 0.000 0.152 143 A N 0.914 123.634 122.820 -0.167 0.000 2.431 143 A HA 0.415 4.761 4.320 0.043 0.000 0.239 143 A C 0.749 178.003 177.584 -0.550 0.000 1.230 143 A CA 0.537 52.296 52.037 -0.464 0.000 0.928 143 A CB -0.047 18.706 19.000 -0.412 0.000 1.006 143 A HN 0.576 nan 8.150 nan 0.000 0.520 144 R N -1.920 118.462 120.500 -0.197 0.000 2.888 144 R HA 0.704 5.070 4.340 0.043 0.000 0.266 144 R C 0.304 176.669 176.300 0.108 0.000 1.020 144 R CA -0.123 55.929 56.100 -0.079 0.000 0.963 144 R CB 0.901 31.154 30.300 -0.078 0.000 1.197 144 R HN 1.071 nan 8.270 nan 0.000 0.481 145 G N 1.182 110.065 108.800 0.138 0.000 2.631 145 G HA2 -0.185 3.801 3.960 0.043 0.000 0.504 145 G HA3 -0.185 3.801 3.960 0.043 0.000 0.504 145 G C -1.130 173.868 174.900 0.163 0.000 1.306 145 G CA -0.333 44.842 45.100 0.126 0.000 0.897 145 G HN 0.838 nan 8.290 nan 0.000 0.520 146 K N 0.244 120.686 120.400 0.070 0.000 2.427 146 K HA 0.017 4.362 4.320 0.043 0.000 0.262 146 K C 0.949 177.514 176.600 -0.059 0.000 1.094 146 K CA 1.243 57.536 56.287 0.012 0.000 1.184 146 K CB 0.089 32.581 32.500 -0.014 0.000 0.796 146 K HN 0.781 nan 8.250 nan 0.000 0.491 147 R N 2.791 123.209 120.500 -0.137 0.000 2.500 147 R HA 0.382 4.748 4.340 0.043 0.000 0.277 147 R C -0.902 175.218 176.300 -0.301 0.000 1.026 147 R CA -0.399 55.441 56.100 -0.434 0.000 1.058 147 R CB 1.065 31.137 30.300 -0.380 0.000 1.078 147 R HN 0.662 nan 8.270 nan 0.000 0.509 148 T N 2.974 117.320 114.554 -0.347 0.000 3.011 148 T HA 0.244 4.620 4.350 0.043 0.000 0.303 148 T C -1.590 173.065 174.700 -0.074 0.000 0.997 148 T CA -0.857 61.150 62.100 -0.156 0.000 1.007 148 T CB 1.474 70.282 68.868 -0.100 0.000 1.017 148 T HN 0.512 nan 8.240 nan 0.000 0.443 149 D N 2.304 122.653 120.400 -0.085 0.000 2.185 149 D HA 0.665 5.331 4.640 0.043 0.000 0.247 149 D C -0.561 175.693 176.300 -0.076 0.000 1.027 149 D CA -0.043 53.863 54.000 -0.156 0.000 0.861 149 D CB 1.463 42.114 40.800 -0.249 0.000 1.202 149 D HN 0.616 nan 8.370 nan 0.000 0.453 150 Y N -1.888 118.276 120.300 -0.226 0.000 2.689 150 Y HA 0.667 5.237 4.550 0.033 0.000 0.333 150 Y C -1.707 174.073 175.900 -0.200 0.000 1.208 150 Y CA -1.261 56.717 58.100 -0.204 0.000 1.055 150 Y CB 0.630 38.996 38.460 -0.157 0.000 1.304 150 Y HN 0.111 nan 8.280 nan 0.000 0.455 151 V N 1.625 121.492 119.914 -0.079 0.000 2.680 151 V HA 0.505 4.651 4.120 0.043 0.000 0.309 151 V C -0.866 175.183 176.094 -0.075 0.000 1.052 151 V CA -0.743 61.471 62.300 -0.143 0.000 0.908 151 V CB 1.835 33.591 31.823 -0.112 0.000 1.001 151 V HN 0.830 nan 8.190 nan 0.000 0.431 152 E N 2.836 122.921 120.200 -0.193 0.000 2.266 152 E HA 0.652 5.028 4.350 0.043 0.000 0.268 152 E C -1.666 174.556 176.600 -0.631 0.000 0.879 152 E CA -0.708 55.461 56.400 -0.385 0.000 0.762 152 E CB 2.856 32.260 29.700 -0.493 0.000 1.199 152 E HN 0.376 nan 8.360 nan 0.000 0.422 153 V N 3.247 122.767 119.914 -0.656 0.000 2.448 153 V HA 0.403 4.549 4.120 0.043 0.000 0.295 153 V C -0.959 174.715 176.094 -0.700 0.000 1.025 153 V CA -0.754 61.158 62.300 -0.646 0.000 0.859 153 V CB 0.527 32.009 31.823 -0.568 0.000 0.988 153 V HN 0.508 nan 8.190 nan 0.000 0.431 154 F N 2.193 121.889 119.950 -0.423 0.000 2.443 154 F HA 0.375 4.925 4.527 0.039 0.000 0.335 154 F C 0.688 176.319 175.800 -0.281 0.000 1.104 154 F CA -0.843 56.870 58.000 -0.478 0.000 1.013 154 F CB 0.944 39.298 39.000 -1.076 0.000 1.136 154 F HN 0.518 nan 8.300 nan 0.000 0.470 155 D N 5.222 125.691 120.400 0.115 0.000 2.455 155 D HA -0.007 4.658 4.640 0.043 0.000 0.241 155 D C -1.554 174.939 176.300 0.322 0.000 1.138 155 D CA -1.084 53.032 54.000 0.193 0.000 0.877 155 D CB 1.657 42.569 40.800 0.187 0.000 1.187 155 D HN 0.255 nan 8.370 nan 0.000 0.451 156 P HA -0.103 nan 4.420 nan 0.000 0.226 156 P C 1.237 178.890 177.300 0.590 0.000 1.153 156 P CA 0.772 64.192 63.100 0.534 0.000 0.777 156 P CB 0.214 32.152 31.700 0.397 0.000 0.794 157 V N -3.327 116.859 119.914 0.452 0.000 3.484 157 V HA 0.120 4.266 4.120 0.043 0.000 0.252 157 V C 2.131 178.365 176.094 0.233 0.000 1.282 157 V CA 1.252 63.748 62.300 0.327 0.000 1.104 157 V CB -0.925 30.999 31.823 0.169 0.000 0.868 157 V HN 0.127 nan 8.190 nan 0.000 0.457 158 T N -4.821 109.907 114.554 0.290 0.000 3.037 158 T HA 0.181 4.557 4.350 0.043 0.000 0.251 158 T C 1.008 175.915 174.700 0.346 0.000 1.079 158 T CA 0.579 62.791 62.100 0.187 0.000 1.067 158 T CB -0.289 68.665 68.868 0.142 0.000 0.948 158 T HN 0.468 nan 8.240 nan 0.000 0.496 159 F N 0.178 120.226 119.950 0.163 0.000 2.935 159 F HA -0.159 4.392 4.527 0.040 0.000 0.317 159 F C 0.371 176.267 175.800 0.161 0.000 0.699 159 F CA -0.507 57.590 58.000 0.161 0.000 1.127 159 F CB -2.276 36.792 39.000 0.113 0.000 1.491 159 F HN 0.317 nan 8.300 nan 0.000 0.337 160 L N 1.928 123.345 121.223 0.324 0.000 2.380 160 L HA 0.228 4.594 4.340 0.043 0.000 0.273 160 L C -1.655 175.342 176.870 0.211 0.000 1.138 160 L CA -1.615 53.361 54.840 0.227 0.000 0.832 160 L CB 0.397 42.539 42.059 0.138 0.000 1.124 160 L HN -0.299 nan 8.230 nan 0.000 0.454 161 P HA 0.022 nan 4.420 nan 0.000 0.267 161 P C 0.848 178.099 177.300 -0.081 0.000 1.328 161 P CA 0.122 63.211 63.100 -0.018 0.000 0.990 161 P CB -0.034 31.659 31.700 -0.013 0.000 1.168 162 I N -0.002 120.495 120.570 -0.120 0.000 3.564 162 I HA 0.412 4.607 4.170 0.043 0.000 0.294 162 I C 0.353 176.387 176.117 -0.139 0.000 1.289 162 I CA 0.056 61.295 61.300 -0.101 0.000 1.325 162 I CB 0.051 38.000 38.000 -0.084 0.000 1.039 162 I HN 0.083 nan 8.210 nan 0.000 0.474 163 A N 1.066 123.769 122.820 -0.195 0.000 2.540 163 A HA 0.528 4.873 4.320 0.043 0.000 0.297 163 A C -1.727 175.749 177.584 -0.181 0.000 1.056 163 A CA -0.529 51.403 52.037 -0.176 0.000 0.700 163 A CB 1.350 20.232 19.000 -0.196 0.000 1.280 163 A HN 0.226 nan 8.150 nan 0.000 0.398 164 D N 2.882 123.209 120.400 -0.121 0.000 2.358 164 D HA 0.452 5.117 4.640 0.043 0.000 0.253 164 D C -1.189 175.079 176.300 -0.054 0.000 1.288 164 D CA 0.045 53.990 54.000 -0.091 0.000 0.950 164 D CB 0.724 41.450 40.800 -0.123 0.000 1.197 164 D HN 0.471 nan 8.370 nan 0.000 0.550 165 I N 2.572 123.131 120.570 -0.017 0.000 2.330 165 I HA 0.235 4.431 4.170 0.043 0.000 0.289 165 I C 0.617 176.749 176.117 0.026 0.000 1.001 165 I CA -0.829 60.474 61.300 0.005 0.000 1.193 165 I CB 1.700 39.710 38.000 0.017 0.000 1.345 165 I HN 0.224 nan 8.210 nan 0.000 0.461 166 E N 7.134 127.337 120.200 0.004 0.000 2.354 166 E HA 0.320 4.695 4.350 0.043 0.000 0.269 166 E C -1.195 175.340 176.600 -0.107 0.000 1.036 166 E CA -0.482 55.903 56.400 -0.025 0.000 0.876 166 E CB 0.907 30.578 29.700 -0.049 0.000 1.009 166 E HN 0.538 nan 8.360 nan 0.000 0.416 167 L N 6.654 127.756 121.223 -0.202 0.000 2.262 167 L HA 0.382 4.747 4.340 0.043 0.000 0.288 167 L C -2.119 174.507 176.870 -0.408 0.000 1.035 167 L CA -2.403 52.188 54.840 -0.414 0.000 0.820 167 L CB 1.174 42.969 42.059 -0.441 0.000 1.204 167 L HN 0.488 nan 8.230 nan 0.000 0.424 168 P HA 0.024 nan 4.420 nan 0.000 0.265 168 P C -0.588 176.574 177.300 -0.230 0.000 1.193 168 P CA 0.167 63.070 63.100 -0.327 0.000 0.765 168 P CB 0.290 31.801 31.700 -0.315 0.000 0.823 169 D N 1.906 122.225 120.400 -0.134 0.000 2.723 169 D HA -0.154 4.512 4.640 0.043 0.000 0.236 169 D C -0.069 176.186 176.300 -0.075 0.000 1.138 169 D CA 1.244 55.194 54.000 -0.083 0.000 0.676 169 D CB -1.914 38.853 40.800 -0.056 0.000 1.069 169 D HN 0.614 nan 8.370 nan 0.000 0.430 170 A N -0.523 122.237 122.820 -0.100 0.000 1.852 170 A HA -0.142 4.204 4.320 0.043 0.000 0.247 170 A C -0.760 176.803 177.584 -0.035 0.000 1.259 170 A CA 0.876 52.861 52.037 -0.086 0.000 0.749 170 A CB -0.234 18.730 19.000 -0.060 0.000 1.176 170 A HN 0.372 nan 8.150 nan 0.000 0.290 171 P HA 0.057 nan 4.420 nan 0.000 0.262 171 P C 0.198 177.598 177.300 0.167 0.000 1.304 171 P CA -0.008 63.139 63.100 0.079 0.000 0.859 171 P CB 0.224 32.012 31.700 0.147 0.000 1.310 172 R N 0.477 121.006 120.500 0.048 0.000 2.491 172 R HA 0.190 4.556 4.340 0.043 0.000 0.283 172 R C 0.076 176.534 176.300 0.264 0.000 1.072 172 R CA -0.582 55.579 56.100 0.102 0.000 1.048 172 R CB 0.121 30.379 30.300 -0.070 0.000 0.983 172 R HN 0.014 nan 8.270 nan 0.000 0.450 173 F N 4.965 125.010 119.950 0.158 0.000 2.487 173 F HA 0.098 4.654 4.527 0.048 0.000 0.364 173 F C -0.247 175.607 175.800 0.090 0.000 1.126 173 F CA -0.991 57.123 58.000 0.190 0.000 1.135 173 F CB -0.006 39.200 39.000 0.343 0.000 1.127 173 F HN 0.333 nan 8.300 nan 0.000 0.559 174 L N 7.955 129.322 121.223 0.241 0.000 2.407 174 L HA 0.410 4.775 4.340 0.043 0.000 0.282 174 L C -0.142 176.544 176.870 -0.307 0.000 1.110 174 L CA -0.334 54.482 54.840 -0.039 0.000 0.863 174 L CB 0.424 42.569 42.059 0.142 0.000 1.207 174 L HN 0.474 nan 8.230 nan 0.000 0.454 175 V N 2.307 121.919 119.914 -0.504 0.000 3.204 175 V HA 0.593 4.739 4.120 0.043 0.000 0.298 175 V C 0.238 176.096 176.094 -0.394 0.000 1.328 175 V CA -0.477 61.469 62.300 -0.589 0.000 1.035 175 V CB 2.327 33.376 31.823 -1.291 0.000 1.095 175 V HN 0.710 nan 8.190 nan 0.000 0.442 176 G N 2.267 110.973 108.800 -0.156 0.000 2.368 176 G HA2 0.309 4.295 3.960 0.043 0.000 0.233 176 G HA3 0.309 4.295 3.960 0.043 0.000 0.233 176 G C 0.089 174.792 174.900 -0.328 0.000 1.267 176 G CA 0.530 45.632 45.100 0.003 0.000 0.873 176 G HN 0.939 nan 8.290 nan 0.000 0.539 177 T N 2.431 116.932 114.554 -0.087 0.000 2.761 177 T HA 0.352 4.728 4.350 0.043 0.000 0.296 177 T C -0.845 173.944 174.700 0.148 0.000 0.934 177 T CA 0.369 62.397 62.100 -0.121 0.000 1.091 177 T CB 0.275 69.078 68.868 -0.109 0.000 0.896 177 T HN 0.343 nan 8.240 nan 0.000 0.515 178 Y N 1.991 122.336 120.300 0.074 0.000 2.341 178 Y HA 0.341 4.920 4.550 0.048 0.000 0.338 178 Y C 1.419 177.319 175.900 0.000 0.000 0.965 178 Y CA -1.735 56.293 58.100 -0.120 0.000 1.108 178 Y CB 0.750 38.986 38.460 -0.373 0.000 1.180 178 Y HN 0.468 nan 8.280 nan 0.000 0.458 179 Q N 1.744 121.612 119.800 0.113 0.000 2.094 179 Q HA -0.277 4.089 4.340 0.043 0.000 0.217 179 Q C 0.248 176.060 176.000 -0.313 0.000 1.046 179 Q CA 2.666 58.377 55.803 -0.152 0.000 0.911 179 Q CB -0.238 28.429 28.738 -0.119 0.000 1.038 179 Q HN 0.961 nan 8.270 nan 0.000 0.422 180 W N -0.619 120.784 121.300 0.172 0.000 3.151 180 W HA 0.197 4.887 4.660 0.049 0.000 0.424 180 W C 1.466 177.868 176.519 -0.194 0.000 1.012 180 W CA -0.500 56.840 57.345 -0.008 0.000 2.018 180 W CB -0.093 29.273 29.460 -0.157 0.000 1.087 180 W HN 0.209 nan 8.180 nan 0.000 0.740 181 M N 0.762 120.338 119.600 -0.040 0.000 2.562 181 M HA 0.097 4.603 4.480 0.043 0.000 0.257 181 M C -0.501 175.589 176.300 -0.349 0.000 1.099 181 M CA 1.484 56.633 55.300 -0.252 0.000 1.099 181 M CB -0.275 32.206 32.600 -0.197 0.000 1.427 181 M HN -0.245 nan 8.290 nan 0.000 0.489 182 N N -0.254 118.115 118.700 -0.552 0.000 2.357 182 N HA 0.820 5.586 4.740 0.043 0.000 0.284 182 N C -1.818 173.594 175.510 -0.163 0.000 1.236 182 N CA -0.103 52.666 53.050 -0.468 0.000 0.774 182 N CB 2.087 40.088 38.487 -0.810 0.000 1.534 182 N HN 0.136 nan 8.380 nan 0.000 0.478 183 A N 0.331 123.125 122.820 -0.043 0.000 2.597 183 A HA 0.619 4.965 4.320 0.043 0.000 0.292 183 A C -1.860 175.801 177.584 0.127 0.000 1.057 183 A CA -0.572 51.547 52.037 0.138 0.000 0.674 183 A CB 0.696 19.899 19.000 0.337 0.000 1.278 183 A HN 0.449 nan 8.150 nan 0.000 0.416 184 L N 1.767 123.119 121.223 0.215 0.000 2.307 184 L HA 0.527 4.892 4.340 0.043 0.000 0.282 184 L C 1.128 178.142 176.870 0.240 0.000 1.051 184 L CA -0.621 54.347 54.840 0.213 0.000 0.804 184 L CB 1.842 44.042 42.059 0.235 0.000 1.197 184 L HN 0.936 nan 8.230 nan 0.000 0.431 185 T N -0.561 114.129 114.554 0.227 0.000 2.855 185 T HA 0.072 4.448 4.350 0.043 0.000 0.322 185 T C -1.916 172.923 174.700 0.232 0.000 1.088 185 T CA -1.153 61.102 62.100 0.258 0.000 1.104 185 T CB 0.409 69.444 68.868 0.279 0.000 0.996 185 T HN 0.410 nan 8.240 nan 0.000 0.549 186 P HA -0.021 nan 4.420 nan 0.000 0.225 186 P C 0.924 178.311 177.300 0.145 0.000 1.148 186 P CA 0.781 63.986 63.100 0.175 0.000 0.779 186 P CB -0.056 31.738 31.700 0.156 0.000 0.780 187 D N -2.128 118.362 120.400 0.150 0.000 2.339 187 D HA -0.039 4.627 4.640 0.043 0.000 0.217 187 D C 0.196 176.592 176.300 0.160 0.000 1.050 187 D CA -0.135 53.944 54.000 0.131 0.000 0.856 187 D CB -1.154 39.714 40.800 0.114 0.000 0.922 187 D HN -0.065 nan 8.370 nan 0.000 0.518 188 N N 0.468 119.284 118.700 0.194 0.000 2.714 188 N HA -0.195 4.571 4.740 0.043 0.000 0.250 188 N C 0.334 176.004 175.510 0.267 0.000 1.117 188 N CA 0.790 54.003 53.050 0.272 0.000 0.719 188 N CB -1.164 37.508 38.487 0.307 0.000 1.081 188 N HN 0.507 nan 8.380 nan 0.000 0.557 189 K N -0.457 120.059 120.400 0.194 0.000 2.367 189 K HA 0.190 4.535 4.320 0.043 0.000 0.194 189 K C 0.236 176.915 176.600 0.131 0.000 1.027 189 K CA 0.320 56.693 56.287 0.144 0.000 1.075 189 K CB 0.464 33.035 32.500 0.118 0.000 0.845 189 K HN 0.254 nan 8.250 nan 0.000 0.529 190 N N 0.373 119.170 118.700 0.162 0.000 2.525 190 N HA 0.332 5.098 4.740 0.043 0.000 0.270 190 N C -1.824 173.763 175.510 0.128 0.000 1.321 190 N CA -0.621 52.508 53.050 0.131 0.000 0.797 190 N CB 2.488 41.065 38.487 0.151 0.000 1.529 190 N HN -0.117 nan 8.380 nan 0.000 0.491 191 L N 1.547 122.824 121.223 0.090 0.000 2.385 191 L HA 0.578 4.943 4.340 0.043 0.000 0.273 191 L C -1.552 175.343 176.870 0.041 0.000 0.990 191 L CA -0.576 54.320 54.840 0.094 0.000 0.821 191 L CB 1.408 43.535 42.059 0.112 0.000 1.279 191 L HN 0.380 nan 8.230 nan 0.000 0.412 192 L N 5.445 126.640 121.223 -0.047 0.000 2.313 192 L HA 0.596 4.962 4.340 0.043 0.000 0.283 192 L C -0.782 176.007 176.870 -0.134 0.000 1.013 192 L CA -0.593 54.108 54.840 -0.233 0.000 0.816 192 L CB 1.356 43.110 42.059 -0.509 0.000 1.236 192 L HN 0.517 nan 8.230 nan 0.000 0.419 193 F N 1.131 120.983 119.950 -0.163 0.000 2.620 193 F HA 0.652 5.208 4.527 0.047 0.000 0.320 193 F C -1.160 174.635 175.800 -0.009 0.000 1.069 193 F CA -1.352 56.581 58.000 -0.111 0.000 0.953 193 F CB 1.141 40.090 39.000 -0.085 0.000 1.322 193 F HN 0.264 nan 8.300 nan 0.000 0.479 194 Y N 1.727 122.034 120.300 0.012 0.000 2.387 194 Y HA 0.448 5.022 4.550 0.041 0.000 0.336 194 Y C -0.638 175.369 175.900 0.179 0.000 1.067 194 Y CA -0.722 57.376 58.100 -0.004 0.000 1.114 194 Y CB 1.534 40.046 38.460 0.087 0.000 1.208 194 Y HN 0.855 nan 8.280 nan 0.000 0.458 195 Q N 5.178 124.626 119.800 -0.587 0.000 2.312 195 Q HA 0.245 4.611 4.340 0.043 0.000 0.263 195 Q C -0.983 174.419 176.000 -0.997 0.000 0.995 195 Q CA -0.537 55.013 55.803 -0.421 0.000 0.853 195 Q CB 1.307 29.892 28.738 -0.255 0.000 1.300 195 Q HN 0.881 nan 8.270 nan 0.000 0.448 196 F N 1.927 121.451 119.950 -0.709 0.000 2.298 196 F HA 0.321 4.874 4.527 0.045 0.000 0.282 196 F C 0.505 176.113 175.800 -0.319 0.000 1.045 196 F CA 0.260 57.842 58.000 -0.697 0.000 1.280 196 F CB 0.478 38.848 39.000 -1.049 0.000 1.114 196 F HN 0.470 nan 8.300 nan 0.000 0.546 197 S N 1.251 116.837 115.700 -0.190 0.000 2.549 197 S HA 0.388 4.883 4.470 0.043 0.000 0.297 197 S C -1.581 172.956 174.600 -0.105 0.000 1.115 197 S CA -1.542 56.542 58.200 -0.194 0.000 1.059 197 S CB 1.205 64.429 63.200 0.039 0.000 1.046 197 S HN 0.160 nan 8.310 nan 0.000 0.506 198 P HA 0.223 nan 4.420 nan 0.000 0.229 198 P C -0.119 177.061 177.300 -0.200 0.000 1.160 198 P CA 0.384 63.407 63.100 -0.128 0.000 0.777 198 P CB 0.145 31.801 31.700 -0.074 0.000 0.814 199 A N -0.519 122.159 122.820 -0.237 0.000 2.604 199 A HA 0.624 4.969 4.320 0.043 0.000 0.295 199 A C -3.111 174.280 177.584 -0.322 0.000 1.067 199 A CA -1.705 50.178 52.037 -0.257 0.000 0.683 199 A CB 0.538 19.440 19.000 -0.163 0.000 1.281 199 A HN -0.241 nan 8.150 nan 0.000 0.407 200 P HA 0.397 nan 4.420 nan 0.000 0.262 200 P C -0.341 176.783 177.300 -0.293 0.000 1.182 200 P CA 0.750 63.637 63.100 -0.354 0.000 0.761 200 P CB 0.813 32.413 31.700 -0.166 0.000 0.795 201 A N 2.548 125.123 122.820 -0.408 0.000 2.605 201 A HA 0.569 4.914 4.320 0.043 0.000 0.294 201 A C -1.546 175.870 177.584 -0.280 0.000 1.062 201 A CA -0.483 51.402 52.037 -0.253 0.000 0.682 201 A CB 1.129 20.003 19.000 -0.210 0.000 1.278 201 A HN 0.267 nan 8.150 nan 0.000 0.410 202 V N 1.101 120.889 119.914 -0.210 0.000 2.448 202 V HA 0.694 4.840 4.120 0.043 0.000 0.295 202 V C 0.791 176.591 176.094 -0.490 0.000 1.025 202 V CA 0.082 62.174 62.300 -0.346 0.000 0.859 202 V CB 1.846 33.532 31.823 -0.228 0.000 0.988 202 V HN 1.399 nan 8.190 nan 0.000 0.431 203 G N 3.445 111.671 108.800 -0.957 0.000 2.356 203 G HA2 0.543 4.529 3.960 0.043 0.000 0.298 203 G HA3 0.543 4.529 3.960 0.043 0.000 0.298 203 G C -0.821 173.783 174.900 -0.493 0.000 1.145 203 G CA -0.333 44.303 45.100 -0.773 0.000 0.850 203 G HN 0.541 nan 8.290 nan 0.000 0.487 204 V N 2.831 122.586 119.914 -0.265 0.000 2.350 204 V HA 0.300 4.446 4.120 0.043 0.000 0.276 204 V C -0.079 175.967 176.094 -0.081 0.000 1.028 204 V CA -0.591 61.563 62.300 -0.242 0.000 0.860 204 V CB 1.404 33.043 31.823 -0.306 0.000 0.990 204 V HN 0.481 nan 8.190 nan 0.000 0.453 205 V N 3.979 123.937 119.914 0.072 0.000 2.357 205 V HA 0.300 4.445 4.120 0.043 0.000 0.284 205 V C -0.131 175.999 176.094 0.061 0.000 1.018 205 V CA -0.593 61.791 62.300 0.140 0.000 0.841 205 V CB 1.787 33.736 31.823 0.210 0.000 0.991 205 V HN 0.924 nan 8.190 nan 0.000 0.437 206 D N 4.511 124.931 120.400 0.033 0.000 2.352 206 D HA 0.211 4.876 4.640 0.043 0.000 0.245 206 D C 0.921 177.227 176.300 0.010 0.000 1.224 206 D CA 0.035 54.050 54.000 0.026 0.000 0.879 206 D CB 0.962 41.767 40.800 0.009 0.000 1.057 206 D HN 0.440 nan 8.370 nan 0.000 0.491 207 L N 2.749 123.974 121.223 0.003 0.000 2.240 207 L HA 0.026 4.391 4.340 0.043 0.000 0.211 207 L C 2.146 178.975 176.870 -0.068 0.000 1.106 207 L CA 0.477 55.279 54.840 -0.064 0.000 0.793 207 L CB -0.169 41.828 42.059 -0.103 0.000 0.927 207 L HN 0.511 nan 8.230 nan 0.000 0.446 208 E N 0.828 121.019 120.200 -0.016 0.000 2.046 208 E HA -0.137 4.239 4.350 0.043 0.000 0.190 208 E C 1.957 178.549 176.600 -0.013 0.000 0.982 208 E CA 1.099 57.494 56.400 -0.008 0.000 0.800 208 E CB -0.021 29.693 29.700 0.023 0.000 0.756 208 E HN 0.383 nan 8.360 nan 0.000 0.449 209 G N 0.197 108.993 108.800 -0.006 0.000 3.141 209 G HA2 -0.018 3.967 3.960 0.043 0.000 0.218 209 G HA3 -0.018 3.967 3.960 0.043 0.000 0.218 209 G C -0.242 174.650 174.900 -0.012 0.000 1.170 209 G CA -0.187 44.909 45.100 -0.006 0.000 0.769 209 G HN 0.160 nan 8.290 nan 0.000 0.546 210 K N 0.077 120.462 120.400 -0.025 0.000 3.689 210 K HA -0.179 4.166 4.320 0.043 0.000 0.276 210 K C -0.128 176.471 176.600 -0.001 0.000 0.932 210 K CA 0.850 57.118 56.287 -0.031 0.000 0.758 210 K CB -1.649 30.823 32.500 -0.047 0.000 1.500 210 K HN 0.379 nan 8.250 nan 0.000 0.448 211 T N -0.466 114.102 114.554 0.023 0.000 2.749 211 T HA 0.453 4.829 4.350 0.043 0.000 0.310 211 T C -1.858 172.911 174.700 0.115 0.000 1.496 211 T CA -0.907 61.231 62.100 0.064 0.000 1.006 211 T CB 0.795 69.690 68.868 0.046 0.000 1.457 211 T HN 0.230 nan 8.240 nan 0.000 0.497 212 F N 3.311 123.270 119.950 0.015 0.000 2.424 212 F HA 0.380 4.934 4.527 0.044 0.000 0.356 212 F C 1.100 176.921 175.800 0.035 0.000 1.110 212 F CA -0.759 57.263 58.000 0.036 0.000 1.161 212 F CB 0.762 39.786 39.000 0.041 0.000 1.115 212 F HN 0.687 nan 8.300 nan 0.000 0.507 213 D N 4.805 124.791 120.400 -0.689 0.000 2.096 213 D HA -0.007 4.659 4.640 0.043 0.000 0.214 213 D C 0.399 176.189 176.300 -0.850 0.000 0.974 213 D CA 1.167 54.828 54.000 -0.565 0.000 0.890 213 D CB 0.308 40.915 40.800 -0.321 0.000 1.016 213 D HN 0.733 nan 8.370 nan 0.000 0.447 214 R N -2.001 117.899 120.500 -1.000 0.000 2.789 214 R HA 0.301 4.667 4.340 0.043 0.000 0.279 214 R C -1.081 175.035 176.300 -0.306 0.000 1.010 214 R CA -0.789 54.952 56.100 -0.598 0.000 0.855 214 R CB 0.564 30.730 30.300 -0.224 0.000 1.312 214 R HN -0.022 nan 8.270 nan 0.000 0.479 215 M N 2.005 121.600 119.600 -0.007 0.000 2.300 215 M HA 0.450 4.956 4.480 0.043 0.000 0.348 215 M C -0.611 175.660 176.300 -0.049 0.000 1.151 215 M CA -0.707 54.599 55.300 0.009 0.000 1.046 215 M CB 1.200 33.852 32.600 0.087 0.000 1.647 215 M HN 0.503 nan 8.290 nan 0.000 0.451 216 L N 1.523 122.696 121.223 -0.083 0.000 2.309 216 L HA 0.415 4.781 4.340 0.043 0.000 0.282 216 L C -0.213 176.636 176.870 -0.035 0.000 1.036 216 L CA -0.803 54.016 54.840 -0.036 0.000 0.806 216 L CB 1.312 43.369 42.059 -0.003 0.000 1.220 216 L HN 0.552 nan 8.230 nan 0.000 0.429 217 D N 2.154 122.541 120.400 -0.022 0.000 2.277 217 D HA 0.444 5.110 4.640 0.043 0.000 0.249 217 D C -0.561 175.728 176.300 -0.018 0.000 1.134 217 D CA -0.044 53.936 54.000 -0.034 0.000 0.863 217 D CB 1.371 42.153 40.800 -0.030 0.000 1.143 217 D HN 0.319 nan 8.370 nan 0.000 0.458 218 V N 1.230 121.131 119.914 -0.021 0.000 3.141 218 V HA 0.797 4.942 4.120 0.043 0.000 0.312 218 V C -2.625 173.461 176.094 -0.013 0.000 1.157 218 V CA -2.051 60.250 62.300 0.003 0.000 1.041 218 V CB 1.447 33.309 31.823 0.065 0.000 1.071 218 V HN 0.382 nan 8.190 nan 0.000 0.441 219 P HA 0.260 nan 4.420 nan 0.000 0.277 219 P C -0.919 176.367 177.300 -0.022 0.000 1.276 219 P CA -0.281 62.816 63.100 -0.005 0.000 0.788 219 P CB 0.207 31.916 31.700 0.015 0.000 1.114 220 D N 0.414 120.812 120.400 -0.004 0.000 2.541 220 D HA 0.101 4.767 4.640 0.043 0.000 0.231 220 D C -0.375 175.921 176.300 -0.007 0.000 1.163 220 D CA 0.494 54.492 54.000 -0.004 0.000 1.077 220 D CB -0.864 40.003 40.800 0.111 0.000 1.110 220 D HN 0.216 nan 8.370 nan 0.000 0.499 221 c N 1.480 119.923 118.600 -0.262 0.000 2.994 221 c HA 0.660 5.256 4.570 0.043 0.000 0.304 221 c C -0.652 173.013 174.090 -0.707 0.000 1.273 221 c CA -1.079 55.153 56.329 -0.162 0.000 1.537 221 c CB 0.950 43.502 42.510 0.071 0.000 2.001 221 c HN 0.402 nan 8.230 nan 0.000 0.471 222 Y N -1.219 119.157 120.300 0.127 0.000 2.581 222 Y HA 0.678 5.253 4.550 0.041 0.000 0.345 222 Y C 0.022 176.070 175.900 0.247 0.000 1.036 222 Y CA -0.352 57.706 58.100 -0.069 0.000 1.042 222 Y CB 0.571 39.087 38.460 0.093 0.000 1.289 222 Y HN 0.978 nan 8.280 nan 0.000 0.471 223 H N -0.495 118.576 119.070 0.002 0.000 4.796 223 H HA -0.059 4.524 4.556 0.044 0.000 0.258 223 H C -1.668 173.559 175.328 -0.168 0.000 0.528 223 H CA 0.188 56.198 56.048 -0.064 0.000 0.683 223 H CB -0.392 29.416 29.762 0.076 0.000 0.880 223 H HN 0.649 nan 8.280 nan 0.000 0.305 224 I N 1.284 121.641 120.570 -0.355 0.000 2.569 224 I HA 0.378 4.573 4.170 0.043 0.000 0.290 224 I C -0.901 174.869 176.117 -0.579 0.000 1.088 224 I CA -0.308 60.835 61.300 -0.262 0.000 1.047 224 I CB 1.360 39.179 38.000 -0.302 0.000 1.237 224 I HN 0.302 nan 8.210 nan 0.000 0.421 225 F N 6.175 126.181 119.950 0.093 0.000 2.810 225 F HA 0.427 4.980 4.527 0.044 0.000 0.373 225 F C -2.496 173.374 175.800 0.116 0.000 1.174 225 F CA -2.036 55.788 58.000 -0.293 0.000 1.141 225 F CB 1.072 39.585 39.000 -0.812 0.000 1.420 225 F HN 0.120 nan 8.300 nan 0.000 0.518 226 P HA 0.195 nan 4.420 nan 0.000 0.269 226 P C 0.072 177.680 177.300 0.514 0.000 1.215 226 P CA 0.370 63.768 63.100 0.497 0.000 0.780 226 P CB 1.298 33.242 31.700 0.407 0.000 0.898 227 A N 0.404 123.489 122.820 0.442 0.000 2.530 227 A HA 0.451 4.797 4.320 0.043 0.000 0.214 227 A C 0.435 178.163 177.584 0.240 0.000 1.352 227 A CA 0.478 52.722 52.037 0.345 0.000 1.035 227 A CB 0.109 19.348 19.000 0.397 0.000 1.296 227 A HN 0.505 nan 8.150 nan 0.000 0.563 228 S N -1.697 114.150 115.700 0.244 0.000 2.627 228 S HA 0.445 4.940 4.470 0.043 0.000 0.268 228 S C -2.763 171.938 174.600 0.168 0.000 1.130 228 S CA -0.213 58.085 58.200 0.163 0.000 0.819 228 S CB 0.721 63.989 63.200 0.112 0.000 1.100 228 S HN -0.160 nan 8.310 nan 0.000 0.465 229 P HA -0.080 nan 4.420 nan 0.000 0.218 229 P C 0.875 178.160 177.300 -0.025 0.000 1.150 229 P CA 2.383 65.532 63.100 0.081 0.000 0.841 229 P CB -0.058 31.655 31.700 0.022 0.000 0.784 230 T N -6.333 108.113 114.554 -0.181 0.000 3.275 230 T HA 0.364 4.740 4.350 0.043 0.000 0.298 230 T C -0.191 174.358 174.700 -0.252 0.000 0.988 230 T CA -0.411 61.245 62.100 -0.740 0.000 0.936 230 T CB -0.380 67.986 68.868 -0.836 0.000 1.159 230 T HN -0.092 nan 8.240 nan 0.000 0.519 231 V N 2.360 122.355 119.914 0.135 0.000 2.686 231 V HA 0.875 5.021 4.120 0.043 0.000 0.306 231 V C -1.903 174.391 176.094 0.334 0.000 1.065 231 V CA -1.363 61.007 62.300 0.118 0.000 0.894 231 V CB 1.739 33.552 31.823 -0.017 0.000 1.004 231 V HN 0.530 nan 8.190 nan 0.000 0.424 232 F N 4.722 124.747 119.950 0.124 0.000 2.662 232 F HA 0.853 5.407 4.527 0.045 0.000 0.312 232 F C -1.981 173.835 175.800 0.026 0.000 1.113 232 F CA -1.259 56.864 58.000 0.206 0.000 0.951 232 F CB 1.292 40.405 39.000 0.188 0.000 1.344 232 F HN 0.401 nan 8.300 nan 0.000 0.462 233 Y N 1.309 121.816 120.300 0.344 0.000 2.562 233 Y HA 0.811 5.386 4.550 0.042 0.000 0.343 233 Y C -0.202 175.977 175.900 0.465 0.000 1.025 233 Y CA -1.413 56.835 58.100 0.247 0.000 1.082 233 Y CB 2.280 40.822 38.460 0.137 0.000 1.264 233 Y HN 0.560 nan 8.280 nan 0.000 0.478 234 M N 1.366 121.273 119.600 0.512 0.000 2.572 234 M HA 0.346 4.851 4.480 0.043 0.000 0.299 234 M C -1.250 175.329 176.300 0.465 0.000 1.205 234 M CA -0.910 54.692 55.300 0.503 0.000 0.876 234 M CB 2.271 35.078 32.600 0.345 0.000 1.728 234 M HN 0.604 nan 8.290 nan 0.000 0.458 235 N N 0.763 119.785 118.700 0.537 0.000 2.422 235 N HA 0.412 5.178 4.740 0.043 0.000 0.264 235 N C -1.496 174.240 175.510 0.376 0.000 1.063 235 N CA -0.249 53.037 53.050 0.393 0.000 0.959 235 N CB 0.743 39.390 38.487 0.268 0.000 1.087 235 N HN 0.645 nan 8.380 nan 0.000 0.483 236 c N 2.667 121.444 118.600 0.295 0.000 2.335 236 c HA 0.411 5.007 4.570 0.043 0.000 0.363 236 c C 2.092 176.331 174.090 0.250 0.000 1.198 236 c CA -0.751 55.742 56.329 0.273 0.000 2.279 236 c CB 1.175 43.794 42.510 0.182 0.000 2.334 236 c HN 0.914 nan 8.230 nan 0.000 0.559 237 R N 1.113 121.782 120.500 0.281 0.000 2.096 237 R HA -0.137 4.229 4.340 0.043 0.000 0.235 237 R C 1.202 177.540 176.300 0.063 0.000 1.127 237 R CA 2.436 58.654 56.100 0.196 0.000 0.968 237 R CB -0.411 30.025 30.300 0.227 0.000 0.861 237 R HN 0.918 nan 8.270 nan 0.000 0.440 238 D N -1.165 119.261 120.400 0.044 0.000 2.390 238 D HA 0.033 4.699 4.640 0.043 0.000 0.235 238 D C 1.063 177.280 176.300 -0.139 0.000 1.040 238 D CA 0.902 54.882 54.000 -0.034 0.000 0.923 238 D CB 0.138 40.933 40.800 -0.009 0.000 0.886 238 D HN 0.472 nan 8.370 nan 0.000 0.532 239 G N -0.788 107.897 108.800 -0.191 0.000 2.175 239 G HA2 -0.280 3.706 3.960 0.043 0.000 0.244 239 G HA3 -0.280 3.706 3.960 0.043 0.000 0.244 239 G C 0.483 175.176 174.900 -0.345 0.000 0.982 239 G CA 0.513 45.293 45.100 -0.533 0.000 0.641 239 G HN 0.900 nan 8.290 nan 0.000 0.527 240 S N -0.649 115.052 115.700 0.002 0.000 2.753 240 S HA 0.892 5.387 4.470 0.043 0.000 0.302 240 S C -0.010 174.832 174.600 0.405 0.000 1.104 240 S CA -0.866 57.484 58.200 0.250 0.000 0.968 240 S CB 1.861 65.150 63.200 0.147 0.000 1.278 240 S HN 0.704 nan 8.310 nan 0.000 0.549 241 L N 0.500 121.954 121.223 0.384 0.000 2.333 241 L HA 0.786 5.152 4.340 0.043 0.000 0.269 241 L C -0.136 176.886 176.870 0.253 0.000 1.010 241 L CA -1.181 53.857 54.840 0.331 0.000 0.818 241 L CB 1.855 44.095 42.059 0.302 0.000 1.306 241 L HN 0.907 nan 8.230 nan 0.000 0.430 242 A N 2.194 125.146 122.820 0.219 0.000 2.317 242 A HA 0.643 4.989 4.320 0.043 0.000 0.327 242 A C -0.595 176.970 177.584 -0.030 0.000 1.178 242 A CA -0.576 51.516 52.037 0.092 0.000 0.817 242 A CB 1.123 20.162 19.000 0.064 0.000 1.189 242 A HN 0.784 nan 8.150 nan 0.000 0.489 243 R N 2.579 122.962 120.500 -0.195 0.000 2.288 243 R HA 0.554 4.919 4.340 0.043 0.000 0.326 243 R C -1.755 174.243 176.300 -0.503 0.000 0.959 243 R CA -0.238 55.508 56.100 -0.591 0.000 0.834 243 R CB 0.948 30.944 30.300 -0.507 0.000 1.157 243 R HN 0.473 nan 8.270 nan 0.000 0.470 244 V N 4.076 123.553 119.914 -0.728 0.000 2.384 244 V HA 0.206 4.351 4.120 0.043 0.000 0.287 244 V C -0.461 175.344 176.094 -0.482 0.000 1.020 244 V CA -0.734 61.186 62.300 -0.633 0.000 0.850 244 V CB 1.525 32.797 31.823 -0.918 0.000 0.987 244 V HN 0.754 nan 8.190 nan 0.000 0.436 245 D N 3.463 123.731 120.400 -0.221 0.000 2.303 245 D HA 0.469 5.134 4.640 0.043 0.000 0.236 245 D C 0.160 176.473 176.300 0.021 0.000 1.068 245 D CA -0.553 53.378 54.000 -0.115 0.000 0.830 245 D CB 1.074 41.796 40.800 -0.130 0.000 1.109 245 D HN 0.473 nan 8.370 nan 0.000 0.496 246 F N 2.517 122.439 119.950 -0.047 0.000 2.708 246 F HA 0.617 5.170 4.527 0.044 0.000 0.300 246 F C 0.247 176.049 175.800 0.003 0.000 1.118 246 F CA -1.170 56.831 58.000 0.001 0.000 1.307 246 F CB -0.612 38.434 39.000 0.077 0.000 0.986 246 F HN 0.251 nan 8.300 nan 0.000 0.522 247 A N 0.296 122.943 122.820 -0.288 0.000 2.406 247 A HA 0.274 4.619 4.320 0.043 0.000 0.243 247 A C 0.745 178.271 177.584 -0.096 0.000 1.082 247 A CA 0.148 52.035 52.037 -0.251 0.000 0.786 247 A CB -0.264 18.601 19.000 -0.224 0.000 1.029 247 A HN 0.517 nan 8.150 nan 0.000 0.495 248 D N 0.211 120.565 120.400 -0.075 0.000 2.697 248 D HA -0.199 4.467 4.640 0.043 0.000 0.235 248 D C 1.012 177.305 176.300 -0.011 0.000 1.167 248 D CA 1.904 55.882 54.000 -0.036 0.000 0.656 248 D CB -1.612 39.165 40.800 -0.037 0.000 1.025 248 D HN 1.872 nan 8.370 nan 0.000 0.419 249 G N 0.344 109.149 108.800 0.008 0.000 2.180 249 G HA2 -0.335 3.651 3.960 0.043 0.000 0.263 249 G HA3 -0.335 3.651 3.960 0.043 0.000 0.263 249 G C 0.180 175.095 174.900 0.025 0.000 0.989 249 G CA 1.377 46.489 45.100 0.020 0.000 0.692 249 G HN 0.816 nan 8.290 nan 0.000 0.526 250 E N -1.630 118.588 120.200 0.030 0.000 2.429 250 E HA 0.675 5.051 4.350 0.043 0.000 0.276 250 E C -1.141 175.488 176.600 0.047 0.000 0.953 250 E CA -0.578 55.839 56.400 0.028 0.000 0.787 250 E CB 1.639 31.343 29.700 0.006 0.000 1.307 250 E HN 0.292 nan 8.360 nan 0.000 0.458 251 T N 0.477 115.052 114.554 0.036 0.000 2.812 251 T HA 0.464 4.840 4.350 0.043 0.000 0.282 251 T C -1.403 173.293 174.700 -0.006 0.000 0.990 251 T CA -0.699 61.423 62.100 0.036 0.000 0.960 251 T CB 0.637 69.535 68.868 0.049 0.000 0.948 251 T HN 0.435 nan 8.240 nan 0.000 0.438 252 K N 3.788 124.169 120.400 -0.031 0.000 2.483 252 K HA 0.621 4.967 4.320 0.043 0.000 0.256 252 K C -1.016 175.537 176.600 -0.078 0.000 0.961 252 K CA -0.763 55.496 56.287 -0.048 0.000 0.873 252 K CB 2.168 34.639 32.500 -0.048 0.000 1.107 252 K HN 0.375 nan 8.250 nan 0.000 0.432 253 V N 2.393 122.266 119.914 -0.068 0.000 2.539 253 V HA 0.453 4.599 4.120 0.043 0.000 0.292 253 V C 0.039 176.094 176.094 -0.065 0.000 1.045 253 V CA -0.394 61.855 62.300 -0.085 0.000 0.945 253 V CB 1.758 33.544 31.823 -0.062 0.000 0.993 253 V HN 0.783 nan 8.190 nan 0.000 0.464 254 T N 3.361 117.869 114.554 -0.076 0.000 2.901 254 T HA 0.466 4.841 4.350 0.043 0.000 0.293 254 T C -0.836 173.861 174.700 -0.006 0.000 1.084 254 T CA -0.712 61.367 62.100 -0.036 0.000 1.008 254 T CB 1.632 70.476 68.868 -0.039 0.000 1.170 254 T HN 0.620 nan 8.240 nan 0.000 0.509 255 N N 1.717 120.435 118.700 0.029 0.000 2.346 255 N HA 0.380 5.145 4.740 0.043 0.000 0.289 255 N C -0.012 175.556 175.510 0.098 0.000 1.027 255 N CA -0.317 52.773 53.050 0.067 0.000 0.864 255 N CB 2.332 40.850 38.487 0.053 0.000 1.370 255 N HN 0.814 nan 8.380 nan 0.000 0.481 256 T N -0.329 114.320 114.554 0.158 0.000 2.689 256 T HA 0.236 4.612 4.350 0.043 0.000 0.308 256 T C 0.425 175.207 174.700 0.136 0.000 1.021 256 T CA -0.315 61.895 62.100 0.183 0.000 0.973 256 T CB 0.381 69.433 68.868 0.306 0.000 1.113 256 T HN 0.384 nan 8.240 nan 0.000 0.522 257 E N 0.029 120.295 120.200 0.111 0.000 2.374 257 E HA 0.454 4.830 4.350 0.043 0.000 0.260 257 E C -0.414 176.200 176.600 0.022 0.000 1.101 257 E CA -0.859 55.564 56.400 0.038 0.000 0.907 257 E CB 0.039 29.742 29.700 0.006 0.000 1.014 257 E HN 0.451 nan 8.360 nan 0.000 0.427 258 V N 2.455 122.339 119.914 -0.049 0.000 2.585 258 V HA -0.017 4.128 4.120 0.043 0.000 0.296 258 V C 0.238 176.219 176.094 -0.189 0.000 1.035 258 V CA 0.335 62.548 62.300 -0.145 0.000 1.084 258 V CB -0.491 31.195 31.823 -0.228 0.000 0.953 258 V HN 0.770 nan 8.190 nan 0.000 0.483 259 F N 2.804 122.513 119.950 -0.402 0.000 2.683 259 F HA 0.549 5.101 4.527 0.042 0.000 0.306 259 F C 0.210 175.780 175.800 -0.384 0.000 1.102 259 F CA -0.605 57.091 58.000 -0.507 0.000 1.244 259 F CB -0.581 37.814 39.000 -1.008 0.000 1.029 259 F HN 0.699 nan 8.300 nan 0.000 0.545 260 H N -2.136 116.387 119.070 -0.912 0.000 2.987 260 H HA 0.586 5.168 4.556 0.043 0.000 0.316 260 H C -0.839 174.194 175.328 -0.492 0.000 1.380 260 H CA -0.646 54.934 56.048 -0.781 0.000 1.160 260 H CB 0.770 29.726 29.762 -1.344 0.000 1.865 260 H HN 0.097 nan 8.280 nan 0.000 0.521 261 T N -1.446 112.902 114.554 -0.344 0.000 2.912 261 T HA 0.247 4.623 4.350 0.043 0.000 0.280 261 T C 0.734 175.291 174.700 -0.239 0.000 0.989 261 T CA -0.715 61.207 62.100 -0.297 0.000 0.995 261 T CB 1.488 70.272 68.868 -0.140 0.000 1.077 261 T HN 0.789 nan 8.240 nan 0.000 0.531 262 E N -0.035 120.047 120.200 -0.196 0.000 2.409 262 E HA -0.118 4.258 4.350 0.043 0.000 0.198 262 E C 0.935 177.486 176.600 -0.081 0.000 1.024 262 E CA 0.681 57.004 56.400 -0.129 0.000 0.861 262 E CB 0.051 29.689 29.700 -0.103 0.000 0.788 262 E HN 0.588 nan 8.360 nan 0.000 0.521 263 D N 0.704 121.059 120.400 -0.075 0.000 2.333 263 D HA -0.017 4.648 4.640 0.043 0.000 0.208 263 D C -0.029 176.232 176.300 -0.066 0.000 0.984 263 D CA 0.461 54.423 54.000 -0.064 0.000 0.873 263 D CB 0.304 41.074 40.800 -0.050 0.000 0.935 263 D HN 0.218 nan 8.370 nan 0.000 0.521 264 E N 1.455 121.640 120.200 -0.026 0.000 2.014 264 E HA 0.261 4.636 4.350 0.043 0.000 0.275 264 E C -0.233 176.347 176.600 -0.032 0.000 0.997 264 E CA -0.186 56.225 56.400 0.017 0.000 0.804 264 E CB 1.303 31.069 29.700 0.111 0.000 1.090 264 E HN 0.092 nan 8.360 nan 0.000 0.401 265 L N 4.382 125.541 121.223 -0.106 0.000 2.295 265 L HA 0.190 4.556 4.340 0.043 0.000 0.288 265 L C -0.273 176.626 176.870 0.048 0.000 1.079 265 L CA -0.831 53.931 54.840 -0.129 0.000 0.830 265 L CB 0.049 41.797 42.059 -0.517 0.000 1.200 265 L HN 0.313 nan 8.230 nan 0.000 0.438 266 L N 5.055 126.210 121.223 -0.115 0.000 2.360 266 L HA 0.260 4.626 4.340 0.043 0.000 0.276 266 L C 0.574 177.656 176.870 0.353 0.000 1.121 266 L CA 0.167 54.948 54.840 -0.100 0.000 0.845 266 L CB 0.674 42.208 42.059 -0.874 0.000 1.143 266 L HN 0.423 nan 8.230 nan 0.000 0.452 267 I N 0.548 121.446 120.570 0.547 0.000 3.437 267 I HA 0.143 4.338 4.170 0.043 0.000 0.274 267 I C 0.990 177.293 176.117 0.311 0.000 1.215 267 I CA -0.237 61.282 61.300 0.365 0.000 1.215 267 I CB 0.332 38.444 38.000 0.187 0.000 1.441 267 I HN 0.471 nan 8.210 nan 0.000 0.677 268 N N -0.045 118.636 118.700 -0.032 0.000 2.412 268 N HA -0.004 4.761 4.740 0.043 0.000 0.184 268 N C -0.063 175.078 175.510 -0.615 0.000 1.101 268 N CA 0.640 53.429 53.050 -0.435 0.000 0.881 268 N CB -0.141 37.602 38.487 -1.240 0.000 0.969 268 N HN 0.568 nan 8.380 nan 0.000 0.459 269 H N 0.956 119.870 119.070 -0.259 0.000 2.369 269 H HA 0.239 4.820 4.556 0.040 0.000 0.228 269 H C -2.234 172.963 175.328 -0.220 0.000 1.548 269 H CA -1.425 54.508 56.048 -0.191 0.000 1.275 269 H CB 0.767 30.411 29.762 -0.195 0.000 1.549 269 H HN 0.138 nan 8.280 nan 0.000 0.542 270 P HA 0.197 nan 4.420 nan 0.000 0.278 270 P C -0.028 177.251 177.300 -0.035 0.000 1.238 270 P CA -0.292 62.447 63.100 -0.603 0.000 0.794 270 P CB 1.689 32.404 31.700 -1.641 0.000 0.955 271 A N 2.803 125.642 122.820 0.032 0.000 2.257 271 A HA 0.764 5.110 4.320 0.043 0.000 0.289 271 A C -0.783 176.891 177.584 0.149 0.000 1.095 271 A CA -0.200 51.977 52.037 0.233 0.000 0.836 271 A CB 0.183 19.336 19.000 0.254 0.000 1.111 271 A HN 0.584 nan 8.150 nan 0.000 0.497 272 F N -0.649 119.275 119.950 -0.043 0.000 2.725 272 F HA 0.464 5.016 4.527 0.042 0.000 0.311 272 F C -0.735 174.958 175.800 -0.179 0.000 1.121 272 F CA -0.078 57.703 58.000 -0.366 0.000 0.978 272 F CB 1.209 39.664 39.000 -0.907 0.000 1.274 272 F HN 0.597 nan 8.300 nan 0.000 0.440 273 S N 6.421 121.498 115.700 -1.040 0.000 2.733 273 S HA 0.392 4.888 4.470 0.043 0.000 0.307 273 S C 0.657 174.629 174.600 -1.046 0.000 1.127 273 S CA -0.682 57.124 58.200 -0.656 0.000 1.097 273 S CB 0.818 63.928 63.200 -0.150 0.000 1.003 273 S HN 0.871 nan 8.310 nan 0.000 0.477 274 L N 4.590 125.411 121.223 -0.671 0.000 2.043 274 L HA -0.122 4.243 4.340 0.043 0.000 0.212 274 L C 2.793 179.556 176.870 -0.179 0.000 1.075 274 L CA 1.293 55.942 54.840 -0.319 0.000 0.752 274 L CB -0.209 41.902 42.059 0.086 0.000 0.891 274 L HN 0.718 nan 8.230 nan 0.000 0.432 275 R N -0.527 119.898 120.500 -0.126 0.000 2.082 275 R HA -0.169 4.197 4.340 0.043 0.000 0.234 275 R C 2.383 178.633 176.300 -0.084 0.000 1.136 275 R CA 2.032 58.093 56.100 -0.064 0.000 0.935 275 R CB -0.556 29.721 30.300 -0.039 0.000 0.842 275 R HN 0.458 nan 8.270 nan 0.000 0.430 276 S N -1.401 114.228 115.700 -0.118 0.000 2.501 276 S HA 0.075 4.570 4.470 0.043 0.000 0.220 276 S C 1.410 175.926 174.600 -0.140 0.000 0.997 276 S CA 0.830 58.978 58.200 -0.087 0.000 0.919 276 S CB 0.784 63.975 63.200 -0.015 0.000 0.778 276 S HN 0.579 nan 8.310 nan 0.000 0.523 277 G N 1.126 109.761 108.800 -0.275 0.000 2.199 277 G HA2 -0.297 3.689 3.960 0.043 0.000 0.254 277 G HA3 -0.297 3.689 3.960 0.043 0.000 0.254 277 G C 0.166 174.926 174.900 -0.233 0.000 0.982 277 G CA 0.164 45.128 45.100 -0.226 0.000 0.632 277 G HN 0.771 nan 8.290 nan 0.000 0.529 278 R N 0.694 120.998 120.500 -0.327 0.000 2.449 278 R HA 0.598 4.963 4.340 0.043 0.000 0.296 278 R C 0.029 176.141 176.300 -0.313 0.000 1.047 278 R CA -0.216 55.657 56.100 -0.379 0.000 1.018 278 R CB 0.113 30.042 30.300 -0.618 0.000 0.962 278 R HN 0.423 nan 8.270 nan 0.000 0.428 279 L N 5.105 126.193 121.223 -0.225 0.000 2.341 279 L HA 0.576 4.941 4.340 0.043 0.000 0.278 279 L C -1.263 175.471 176.870 -0.227 0.000 1.005 279 L CA -1.058 53.681 54.840 -0.169 0.000 0.818 279 L CB 1.897 43.723 42.059 -0.388 0.000 1.259 279 L HN 0.439 nan 8.230 nan 0.000 0.418 280 V N 4.106 123.924 119.914 -0.159 0.000 2.409 280 V HA 0.385 4.531 4.120 0.043 0.000 0.290 280 V C -1.104 175.033 176.094 0.071 0.000 1.017 280 V CA -0.536 61.736 62.300 -0.048 0.000 0.841 280 V CB 1.707 33.499 31.823 -0.052 0.000 1.003 280 V HN 0.661 nan 8.190 nan 0.000 0.426 281 W N 8.069 129.384 121.300 0.026 0.000 2.499 281 W HA 0.568 5.254 4.660 0.044 0.000 0.320 281 W C -3.021 173.603 176.519 0.174 0.000 1.010 281 W CA -2.333 55.062 57.345 0.083 0.000 1.267 281 W CB 2.786 32.279 29.460 0.055 0.000 1.316 281 W HN 0.405 nan 8.180 nan 0.000 0.431 282 P HA 0.446 nan 4.420 nan 0.000 0.306 282 P C -0.348 177.221 177.300 0.450 0.000 1.309 282 P CA 0.219 63.566 63.100 0.411 0.000 0.759 282 P CB 1.329 33.181 31.700 0.254 0.000 1.314 283 T N -4.369 110.381 114.554 0.325 0.000 2.887 283 T HA 0.348 4.724 4.350 0.043 0.000 0.292 283 T C 0.449 175.342 174.700 0.322 0.000 1.087 283 T CA -0.326 61.962 62.100 0.313 0.000 1.009 283 T CB 0.093 69.109 68.868 0.247 0.000 1.203 283 T HN 0.108 nan 8.240 nan 0.000 0.518 284 Y N 1.073 121.395 120.300 0.037 0.000 2.446 284 Y HA -0.075 4.501 4.550 0.044 0.000 0.287 284 Y C 2.887 178.781 175.900 -0.010 0.000 1.159 284 Y CA 1.724 59.816 58.100 -0.013 0.000 1.297 284 Y CB -1.183 37.188 38.460 -0.148 0.000 0.974 284 Y HN 0.904 nan 8.280 nan 0.000 0.557 285 T N -5.417 109.234 114.554 0.161 0.000 3.044 285 T HA 0.429 4.805 4.350 0.043 0.000 0.250 285 T C 1.789 176.542 174.700 0.089 0.000 1.081 285 T CA 0.539 62.694 62.100 0.092 0.000 1.040 285 T CB 0.143 69.039 68.868 0.047 0.000 0.962 285 T HN 0.372 nan 8.240 nan 0.000 0.506 286 G N 1.514 110.379 108.800 0.108 0.000 2.179 286 G HA2 -0.219 3.767 3.960 0.043 0.000 0.220 286 G HA3 -0.219 3.767 3.960 0.043 0.000 0.220 286 G C -0.060 174.871 174.900 0.050 0.000 0.990 286 G CA -0.029 45.123 45.100 0.088 0.000 0.646 286 G HN 0.786 nan 8.290 nan 0.000 0.517 287 K N 0.605 121.028 120.400 0.039 0.000 2.326 287 K HA 0.596 4.942 4.320 0.043 0.000 0.275 287 K C -0.103 176.464 176.600 -0.055 0.000 1.018 287 K CA -0.328 55.921 56.287 -0.063 0.000 0.962 287 K CB 0.191 32.629 32.500 -0.103 0.000 0.953 287 K HN 0.247 nan 8.250 nan 0.000 0.475 288 I N 5.116 125.587 120.570 -0.165 0.000 2.439 288 I HA 0.224 4.420 4.170 0.043 0.000 0.283 288 I C -1.004 175.033 176.117 -0.134 0.000 1.023 288 I CA -0.855 60.420 61.300 -0.042 0.000 1.100 288 I CB 0.990 39.010 38.000 0.032 0.000 1.238 288 I HN 0.443 nan 8.210 nan 0.000 0.445 289 F N 4.795 124.843 119.950 0.163 0.000 2.420 289 F HA 0.443 4.995 4.527 0.042 0.000 0.352 289 F C 0.759 176.632 175.800 0.122 0.000 1.108 289 F CA -0.248 57.868 58.000 0.193 0.000 1.162 289 F CB 0.767 39.971 39.000 0.340 0.000 1.118 289 F HN 0.431 nan 8.300 nan 0.000 0.510 290 Q N 1.608 121.525 119.800 0.194 0.000 2.385 290 Q HA 0.937 5.303 4.340 0.043 0.000 0.262 290 Q C -1.078 174.840 176.000 -0.137 0.000 1.050 290 Q CA -1.533 54.269 55.803 -0.002 0.000 0.903 290 Q CB 2.457 31.152 28.738 -0.071 0.000 1.325 290 Q HN 0.766 nan 8.270 nan 0.000 0.485 291 A N 0.818 123.440 122.820 -0.330 0.000 2.583 291 A HA 0.352 4.697 4.320 0.043 0.000 0.298 291 A C -2.049 175.272 177.584 -0.438 0.000 1.055 291 A CA -0.779 50.903 52.037 -0.591 0.000 0.714 291 A CB 1.305 19.630 19.000 -1.125 0.000 1.277 291 A HN 0.616 nan 8.150 nan 0.000 0.406 292 D N 2.593 122.761 120.400 -0.387 0.000 2.453 292 D HA 0.425 5.091 4.640 0.043 0.000 0.238 292 D C -0.310 175.805 176.300 -0.309 0.000 1.088 292 D CA 0.015 53.848 54.000 -0.278 0.000 0.854 292 D CB 1.345 42.034 40.800 -0.184 0.000 1.076 292 D HN 0.505 nan 8.370 nan 0.000 0.533 293 L N 1.127 122.157 121.223 -0.322 0.000 2.380 293 L HA 0.209 4.575 4.340 0.043 0.000 0.273 293 L C 1.537 178.318 176.870 -0.148 0.000 1.138 293 L CA 0.032 54.625 54.840 -0.412 0.000 0.832 293 L CB 1.014 42.790 42.059 -0.473 0.000 1.124 293 L HN 0.308 nan 8.230 nan 0.000 0.454 294 T N 0.625 115.139 114.554 -0.066 0.000 3.075 294 T HA 0.387 4.763 4.350 0.043 0.000 0.251 294 T C 0.842 175.618 174.700 0.127 0.000 0.979 294 T CA 0.829 62.950 62.100 0.035 0.000 1.033 294 T CB 0.709 69.584 68.868 0.011 0.000 1.104 294 T HN 0.827 nan 8.240 nan 0.000 0.473 295 A N 0.452 123.402 122.820 0.217 0.000 3.421 295 A HA -0.028 4.317 4.320 0.043 0.000 0.196 295 A C 1.225 178.898 177.584 0.148 0.000 1.140 295 A CA 0.910 53.063 52.037 0.194 0.000 1.631 295 A CB -1.341 17.721 19.000 0.103 0.000 0.757 295 A HN 0.280 nan 8.150 nan 0.000 0.468 296 E N 0.542 120.807 120.200 0.109 0.000 2.150 296 E HA 0.390 4.766 4.350 0.043 0.000 0.193 296 E C 1.186 177.856 176.600 0.117 0.000 0.985 296 E CA 1.794 58.240 56.400 0.076 0.000 0.814 296 E CB 0.032 29.761 29.700 0.048 0.000 0.752 296 E HN 1.634 nan 8.360 nan 0.000 0.466 297 G N -1.582 107.330 108.800 0.186 0.000 2.337 297 G HA2 0.444 4.429 3.960 0.043 0.000 0.298 297 G HA3 0.444 4.429 3.960 0.043 0.000 0.298 297 G C -1.578 173.339 174.900 0.028 0.000 1.335 297 G CA -0.552 44.690 45.100 0.236 0.000 0.875 297 G HN 0.230 nan 8.290 nan 0.000 0.579 298 A N -0.202 122.578 122.820 -0.066 0.000 2.274 298 A HA 0.769 5.115 4.320 0.043 0.000 0.309 298 A C 0.178 177.610 177.584 -0.253 0.000 1.226 298 A CA -0.084 51.735 52.037 -0.364 0.000 0.853 298 A CB 0.813 19.442 19.000 -0.618 0.000 1.146 298 A HN 1.084 nan 8.150 nan 0.000 0.518 299 T N 3.924 118.299 114.554 -0.299 0.000 2.947 299 T HA 0.418 4.793 4.350 0.043 0.000 0.337 299 T C -0.335 174.240 174.700 -0.208 0.000 1.139 299 T CA 0.104 62.116 62.100 -0.146 0.000 0.992 299 T CB -0.683 68.130 68.868 -0.091 0.000 1.043 299 T HN 0.389 nan 8.240 nan 0.000 0.498 300 F N 2.318 122.213 119.950 -0.091 0.000 2.539 300 F HA 0.356 4.908 4.527 0.042 0.000 0.340 300 F C 1.481 177.258 175.800 -0.038 0.000 1.185 300 F CA -0.154 57.798 58.000 -0.079 0.000 1.333 300 F CB 0.622 39.597 39.000 -0.042 0.000 1.152 300 F HN 0.245 nan 8.300 nan 0.000 0.602 301 R N 0.313 120.911 120.500 0.164 0.000 2.902 301 R HA 0.732 5.097 4.340 0.043 0.000 0.258 301 R C -0.912 175.451 176.300 0.104 0.000 1.071 301 R CA -1.398 54.753 56.100 0.085 0.000 1.024 301 R CB 1.397 31.706 30.300 0.015 0.000 1.184 301 R HN 0.675 nan 8.270 nan 0.000 0.492 302 A N 2.443 125.292 122.820 0.049 0.000 2.491 302 A HA 0.256 4.601 4.320 0.043 0.000 0.261 302 A C -2.087 175.487 177.584 -0.016 0.000 1.101 302 A CA -0.994 51.057 52.037 0.024 0.000 0.772 302 A CB -0.445 18.558 19.000 0.005 0.000 1.043 302 A HN 0.330 nan 8.150 nan 0.000 0.501 303 P HA 0.153 nan 4.420 nan 0.000 0.264 303 P C -0.722 176.485 177.300 -0.154 0.000 1.183 303 P CA 0.433 63.410 63.100 -0.204 0.000 0.763 303 P CB 0.324 31.772 31.700 -0.421 0.000 0.807 304 I N 3.017 123.502 120.570 -0.142 0.000 2.404 304 I HA 0.176 4.372 4.170 0.043 0.000 0.293 304 I C 0.541 176.597 176.117 -0.101 0.000 0.992 304 I CA -0.417 60.826 61.300 -0.095 0.000 1.149 304 I CB 1.206 39.171 38.000 -0.058 0.000 1.315 304 I HN 0.171 nan 8.210 nan 0.000 0.446 305 E N 4.480 124.630 120.200 -0.083 0.000 2.194 305 E HA 0.314 4.689 4.350 0.043 0.000 0.284 305 E C 0.473 177.043 176.600 -0.051 0.000 1.035 305 E CA -0.128 56.231 56.400 -0.068 0.000 0.836 305 E CB 1.733 31.398 29.700 -0.059 0.000 1.070 305 E HN 0.706 nan 8.360 nan 0.000 0.401 306 A N 4.778 127.579 122.820 -0.031 0.000 2.016 306 A HA 0.035 4.381 4.320 0.043 0.000 0.217 306 A C 0.941 178.498 177.584 -0.045 0.000 1.162 306 A CA 0.701 52.723 52.037 -0.026 0.000 0.662 306 A CB 0.200 19.205 19.000 0.009 0.000 0.812 306 A HN 0.512 nan 8.150 nan 0.000 0.450 307 L N -0.394 120.806 121.223 -0.038 0.000 2.322 307 L HA 0.400 4.765 4.340 0.043 0.000 0.269 307 L C 0.515 177.342 176.870 -0.071 0.000 1.012 307 L CA -0.723 54.078 54.840 -0.064 0.000 0.815 307 L CB 2.035 44.088 42.059 -0.010 0.000 1.295 307 L HN 0.241 nan 8.230 nan 0.000 0.438 308 T N -3.056 111.434 114.554 -0.106 0.000 2.882 308 T HA 0.150 4.525 4.350 0.043 0.000 0.287 308 T C 0.761 175.431 174.700 -0.051 0.000 0.992 308 T CA -0.570 61.478 62.100 -0.087 0.000 1.076 308 T CB 1.444 70.243 68.868 -0.115 0.000 0.961 308 T HN 0.709 nan 8.240 nan 0.000 0.490 309 E N 1.688 121.866 120.200 -0.036 0.000 2.284 309 E HA -0.174 4.202 4.350 0.043 0.000 0.200 309 E C 2.091 178.688 176.600 -0.005 0.000 1.008 309 E CA 1.464 57.854 56.400 -0.016 0.000 0.829 309 E CB -0.449 29.240 29.700 -0.019 0.000 0.744 309 E HN 0.860 nan 8.360 nan 0.000 0.491 310 A N 0.289 123.097 122.820 -0.020 0.000 1.930 310 A HA -0.125 4.221 4.320 0.043 0.000 0.215 310 A C 1.840 179.440 177.584 0.027 0.000 1.176 310 A CA 1.118 53.151 52.037 -0.007 0.000 0.632 310 A CB -0.161 18.820 19.000 -0.032 0.000 0.819 310 A HN 0.221 nan 8.150 nan 0.000 0.445 311 E N -0.219 119.973 120.200 -0.013 0.000 2.033 311 E HA -0.099 4.276 4.350 0.043 0.000 0.189 311 E C 2.146 178.896 176.600 0.249 0.000 0.979 311 E CA 0.736 57.164 56.400 0.048 0.000 0.802 311 E CB -0.183 29.327 29.700 -0.317 0.000 0.763 311 E HN 0.464 nan 8.360 nan 0.000 0.449 312 R N 0.639 121.209 120.500 0.117 0.000 2.249 312 R HA -0.083 4.282 4.340 0.043 0.000 0.230 312 R C 2.077 178.428 176.300 0.085 0.000 1.121 312 R CA 0.881 57.046 56.100 0.108 0.000 0.997 312 R CB -0.177 30.152 30.300 0.048 0.000 0.867 312 R HN 0.107 nan 8.270 nan 0.000 0.465 313 A N 0.491 123.360 122.820 0.082 0.000 2.016 313 A HA -0.084 4.261 4.320 0.043 0.000 0.217 313 A C 0.938 178.563 177.584 0.068 0.000 1.162 313 A CA 0.833 52.904 52.037 0.056 0.000 0.662 313 A CB 0.252 19.275 19.000 0.039 0.000 0.812 313 A HN 0.065 nan 8.150 nan 0.000 0.450 314 D N 0.332 120.812 120.400 0.134 0.000 3.123 314 D HA 0.212 4.878 4.640 0.043 0.000 0.305 314 D C -0.546 175.751 176.300 -0.005 0.000 1.373 314 D CA -0.193 53.866 54.000 0.098 0.000 0.889 314 D CB -0.480 40.420 40.800 0.166 0.000 1.070 314 D HN 0.230 nan 8.370 nan 0.000 0.494 315 D N -0.272 120.117 120.400 -0.018 0.000 3.070 315 D HA -0.253 4.413 4.640 0.043 0.000 0.220 315 D C -0.489 175.726 176.300 -0.142 0.000 1.176 315 D CA 0.640 54.585 54.000 -0.093 0.000 0.924 315 D CB -1.294 39.412 40.800 -0.157 0.000 1.124 315 D HN 0.493 nan 8.370 nan 0.000 0.411 316 W N 0.998 122.271 121.300 -0.044 0.000 2.210 316 W HA 0.341 5.026 4.660 0.042 0.000 0.330 316 W C 1.422 177.926 176.519 -0.026 0.000 1.334 316 W CA 0.232 57.548 57.345 -0.048 0.000 1.227 316 W CB 0.625 30.041 29.460 -0.073 0.000 1.178 316 W HN -0.168 nan 8.180 nan 0.000 0.560 317 R N 3.175 123.787 120.500 0.188 0.000 2.663 317 R HA 0.286 4.651 4.340 0.043 0.000 0.267 317 R C -2.686 173.701 176.300 0.144 0.000 1.038 317 R CA -1.949 54.230 56.100 0.131 0.000 0.886 317 R CB 2.222 32.555 30.300 0.056 0.000 1.249 317 R HN 0.112 nan 8.270 nan 0.000 0.463 318 P HA 0.248 nan 4.420 nan 0.000 0.279 318 P C -0.759 176.592 177.300 0.085 0.000 1.239 318 P CA -0.191 62.980 63.100 0.119 0.000 0.789 318 P CB 1.449 33.214 31.700 0.108 0.000 0.933 319 G N -0.098 108.755 108.800 0.089 0.000 2.733 319 G HA2 0.670 4.656 3.960 0.043 0.000 0.297 319 G HA3 0.670 4.656 3.960 0.043 0.000 0.297 319 G C -0.596 174.340 174.900 0.061 0.000 1.422 319 G CA -0.263 44.879 45.100 0.070 0.000 0.942 319 G HN 0.800 nan 8.290 nan 0.000 0.510 320 G N -0.304 108.521 108.800 0.043 0.000 2.225 320 G HA2 0.019 4.005 3.960 0.043 0.000 0.203 320 G HA3 0.019 4.005 3.960 0.043 0.000 0.203 320 G C 0.115 175.038 174.900 0.038 0.000 1.335 320 G CA 0.288 45.428 45.100 0.067 0.000 1.183 320 G HN 0.958 nan 8.290 nan 0.000 0.488 321 W N 0.399 121.564 121.300 -0.224 0.000 4.432 321 W HA 0.415 5.110 4.660 0.059 0.000 0.381 321 W C 0.965 176.915 176.519 -0.948 0.000 3.372 321 W CA 0.777 57.824 57.345 -0.496 0.000 1.285 321 W CB 0.041 29.365 29.460 -0.226 0.000 2.109 321 W HN 0.588 nan 8.180 nan 0.000 0.373 322 Q N 2.420 122.011 119.800 -0.348 0.000 2.641 322 Q HA -0.004 4.362 4.340 0.043 0.000 0.225 322 Q C 0.194 176.194 176.000 0.001 0.000 1.309 322 Q CA 0.323 56.059 55.803 -0.112 0.000 0.935 322 Q CB 0.331 29.193 28.738 0.206 0.000 1.557 322 Q HN 0.325 nan 8.270 nan 0.000 0.563 323 Q N 0.930 120.708 119.800 -0.036 0.000 2.360 323 Q HA 0.106 4.472 4.340 0.043 0.000 0.202 323 Q C -0.461 175.610 176.000 0.119 0.000 0.915 323 Q CA 0.420 56.256 55.803 0.055 0.000 0.943 323 Q CB 0.978 29.738 28.738 0.037 0.000 1.064 323 Q HN 0.375 nan 8.270 nan 0.000 0.511 324 T N 0.568 115.209 114.554 0.146 0.000 2.807 324 T HA 0.730 5.105 4.350 0.043 0.000 0.279 324 T C -0.846 173.995 174.700 0.235 0.000 0.993 324 T CA -0.728 61.483 62.100 0.185 0.000 0.970 324 T CB 1.665 70.626 68.868 0.155 0.000 0.950 324 T HN 0.121 nan 8.240 nan 0.000 0.441 325 A N 2.788 125.781 122.820 0.289 0.000 2.393 325 A HA 0.718 5.063 4.320 0.043 0.000 0.306 325 A C -1.808 176.055 177.584 0.465 0.000 1.050 325 A CA -0.756 51.471 52.037 0.317 0.000 0.724 325 A CB 1.250 20.361 19.000 0.184 0.000 1.248 325 A HN 0.819 nan 8.150 nan 0.000 0.424 326 Y N 3.305 123.760 120.300 0.258 0.000 2.338 326 Y HA 0.360 4.936 4.550 0.042 0.000 0.328 326 Y C -0.245 175.788 175.900 0.223 0.000 0.965 326 Y CA -0.749 57.493 58.100 0.237 0.000 1.208 326 Y CB 0.843 39.376 38.460 0.121 0.000 1.132 326 Y HN 0.780 nan 8.280 nan 0.000 0.469 327 H N 7.424 126.346 119.070 -0.247 0.000 2.911 327 H HA 0.214 4.795 4.556 0.042 0.000 0.273 327 H C 1.152 176.085 175.328 -0.658 0.000 1.157 327 H CA 0.281 56.165 56.048 -0.273 0.000 1.402 327 H CB 0.701 30.486 29.762 0.038 0.000 1.463 327 H HN 1.009 nan 8.280 nan 0.000 0.475 328 R N 3.054 123.016 120.500 -0.896 0.000 2.113 328 R HA -0.180 4.185 4.340 0.043 0.000 0.231 328 R C 2.106 178.178 176.300 -0.380 0.000 1.129 328 R CA 1.742 57.462 56.100 -0.633 0.000 0.915 328 R CB -0.186 29.935 30.300 -0.297 0.000 0.837 328 R HN 0.644 nan 8.270 nan 0.000 0.430 329 Q N 0.111 119.674 119.800 -0.394 0.000 2.248 329 Q HA -0.161 4.204 4.340 0.043 0.000 0.208 329 Q C 1.625 177.657 176.000 0.052 0.000 0.984 329 Q CA 2.180 57.913 55.803 -0.118 0.000 0.875 329 Q CB -0.124 28.579 28.738 -0.057 0.000 0.910 329 Q HN 0.364 nan 8.270 nan 0.000 0.433 330 S N -0.473 115.364 115.700 0.228 0.000 2.502 330 S HA -0.015 4.480 4.470 0.043 0.000 0.215 330 S C -0.086 174.567 174.600 0.088 0.000 1.009 330 S CA 0.686 59.017 58.200 0.218 0.000 0.908 330 S CB 0.110 63.438 63.200 0.214 0.000 0.801 330 S HN 0.524 nan 8.310 nan 0.000 0.505 331 D N 0.818 121.218 120.400 0.001 0.000 2.835 331 D HA -0.141 4.525 4.640 0.043 0.000 0.230 331 D C -0.194 176.165 176.300 0.098 0.000 1.130 331 D CA 0.668 54.709 54.000 0.069 0.000 0.738 331 D CB -1.014 39.862 40.800 0.127 0.000 1.090 331 D HN 0.467 nan 8.370 nan 0.000 0.433 332 R N -0.194 120.314 120.500 0.012 0.000 2.787 332 R HA 0.801 5.167 4.340 0.043 0.000 0.271 332 R C 0.077 176.392 176.300 0.024 0.000 0.993 332 R CA -0.951 55.128 56.100 -0.035 0.000 0.993 332 R CB 1.453 31.650 30.300 -0.172 0.000 1.155 332 R HN 0.132 nan 8.270 nan 0.000 0.486 333 I N 1.781 122.273 120.570 -0.129 0.000 2.569 333 I HA 0.352 4.548 4.170 0.043 0.000 0.296 333 I C -1.285 174.674 176.117 -0.264 0.000 1.028 333 I CA -0.898 60.418 61.300 0.027 0.000 1.082 333 I CB 1.665 39.734 38.000 0.116 0.000 1.264 333 I HN 0.433 nan 8.210 nan 0.000 0.429 334 Y N 6.014 126.376 120.300 0.104 0.000 2.350 334 Y HA 0.654 5.230 4.550 0.044 0.000 0.338 334 Y C -0.664 175.287 175.900 0.085 0.000 0.961 334 Y CA -0.922 57.220 58.100 0.070 0.000 1.100 334 Y CB 1.759 40.251 38.460 0.053 0.000 1.179 334 Y HN 0.317 nan 8.280 nan 0.000 0.454 335 L N 3.917 125.253 121.223 0.187 0.000 2.409 335 L HA 0.555 4.921 4.340 0.043 0.000 0.272 335 L C -1.414 175.545 176.870 0.149 0.000 0.980 335 L CA -0.566 54.366 54.840 0.154 0.000 0.826 335 L CB 1.549 43.678 42.059 0.116 0.000 1.268 335 L HN 0.710 nan 8.230 nan 0.000 0.407 336 L N 6.008 127.319 121.223 0.146 0.000 2.367 336 L HA 0.614 4.980 4.340 0.043 0.000 0.275 336 L C -0.584 176.393 176.870 0.179 0.000 1.129 336 L CA -0.187 54.745 54.840 0.154 0.000 0.839 336 L CB 1.087 43.221 42.059 0.125 0.000 1.133 336 L HN 0.676 nan 8.230 nan 0.000 0.453 337 V N 0.972 121.037 119.914 0.253 0.000 3.204 337 V HA 0.740 4.885 4.120 0.043 0.000 0.298 337 V C -1.446 174.924 176.094 0.460 0.000 1.328 337 V CA -0.797 61.690 62.300 0.311 0.000 1.035 337 V CB 2.276 34.293 31.823 0.324 0.000 1.095 337 V HN 0.760 nan 8.190 nan 0.000 0.442 338 D N 0.159 120.760 120.400 0.335 0.000 2.713 338 D HA 0.320 4.985 4.640 0.043 0.000 0.306 338 D C -1.471 174.571 176.300 -0.430 0.000 1.299 338 D CA -0.412 53.627 54.000 0.066 0.000 0.823 338 D CB 2.249 43.147 40.800 0.163 0.000 1.353 338 D HN 0.816 nan 8.370 nan 0.000 0.447 339 Q N 1.118 120.412 119.800 -0.843 0.000 2.322 339 Q HA 0.527 4.893 4.340 0.043 0.000 0.256 339 Q C -0.159 175.643 176.000 -0.330 0.000 0.960 339 Q CA -0.265 55.071 55.803 -0.779 0.000 0.934 339 Q CB 1.704 29.875 28.738 -0.946 0.000 1.200 339 Q HN 0.280 nan 8.270 nan 0.000 0.435 340 R N 0.002 120.383 120.500 -0.199 0.000 2.781 340 R HA 0.475 4.840 4.340 0.043 0.000 0.269 340 R C -1.304 174.968 176.300 -0.047 0.000 1.025 340 R CA -1.048 55.004 56.100 -0.081 0.000 0.914 340 R CB 0.823 31.112 30.300 -0.017 0.000 1.236 340 R HN 0.412 nan 8.270 nan 0.000 0.465 341 D N -0.208 120.195 120.400 0.004 0.000 2.357 341 D HA -0.042 4.624 4.640 0.043 0.000 0.242 341 D C 0.754 177.059 176.300 0.009 0.000 1.153 341 D CA -0.151 53.862 54.000 0.022 0.000 0.918 341 D CB 1.159 42.011 40.800 0.087 0.000 1.181 341 D HN 0.680 nan 8.370 nan 0.000 0.435 342 E N 0.787 120.936 120.200 -0.085 0.000 2.338 342 E HA -0.119 4.256 4.350 0.043 0.000 0.197 342 E C 0.521 176.932 176.600 -0.315 0.000 1.007 342 E CA 0.727 56.964 56.400 -0.272 0.000 0.849 342 E CB -0.185 29.218 29.700 -0.496 0.000 0.774 342 E HN 0.599 nan 8.360 nan 0.000 0.506 343 W N 0.701 122.101 121.300 0.166 0.000 2.937 343 W HA 0.351 5.036 4.660 0.042 0.000 0.435 343 W C 0.310 177.028 176.519 0.332 0.000 0.912 343 W CA -0.891 56.613 57.345 0.265 0.000 2.209 343 W CB 0.981 30.551 29.460 0.183 0.000 1.144 343 W HN -0.219 nan 8.180 nan 0.000 0.762 344 K N 0.861 121.537 120.400 0.460 0.000 2.934 344 K HA 0.060 4.406 4.320 0.043 0.000 0.210 344 K C 1.047 177.785 176.600 0.230 0.000 1.122 344 K CA -0.023 56.431 56.287 0.278 0.000 1.033 344 K CB -0.238 32.361 32.500 0.165 0.000 0.779 344 K HN 0.388 nan 8.250 nan 0.000 0.459 345 H N -0.870 118.259 119.070 0.099 0.000 2.563 345 H HA 0.123 4.706 4.556 0.045 0.000 0.272 345 H C 0.462 175.786 175.328 -0.008 0.000 1.005 345 H CA 0.362 56.395 56.048 -0.024 0.000 1.171 345 H CB 0.239 29.857 29.762 -0.240 0.000 1.351 345 H HN 0.052 nan 8.280 nan 0.000 0.602 346 K N 0.134 120.455 120.400 -0.131 0.000 2.373 346 K HA 0.381 4.727 4.320 0.043 0.000 0.200 346 K C 0.833 177.467 176.600 0.058 0.000 1.054 346 K CA 0.178 56.443 56.287 -0.038 0.000 1.065 346 K CB 1.145 33.618 32.500 -0.045 0.000 0.886 346 K HN 0.208 nan 8.250 nan 0.000 0.546 347 A N 1.516 124.368 122.820 0.054 0.000 2.346 347 A HA 0.518 4.863 4.320 0.043 0.000 0.255 347 A C 0.382 178.013 177.584 0.078 0.000 1.113 347 A CA -0.054 52.023 52.037 0.067 0.000 0.798 347 A CB 0.106 19.145 19.000 0.065 0.000 1.073 347 A HN 0.277 nan 8.150 nan 0.000 0.502 348 A N -0.036 122.830 122.820 0.077 0.000 2.296 348 A HA 0.614 4.960 4.320 0.043 0.000 0.264 348 A C 0.535 178.175 177.584 0.093 0.000 1.097 348 A CA 0.094 52.183 52.037 0.086 0.000 0.811 348 A CB 0.152 19.200 19.000 0.080 0.000 1.072 348 A HN 0.946 nan 8.150 nan 0.000 0.495 349 S N -1.517 114.248 115.700 0.108 0.000 2.634 349 S HA 0.566 5.062 4.470 0.043 0.000 0.296 349 S C 0.279 174.945 174.600 0.110 0.000 1.104 349 S CA -0.684 57.604 58.200 0.146 0.000 0.920 349 S CB 1.675 64.984 63.200 0.181 0.000 1.111 349 S HN 0.607 nan 8.310 nan 0.000 0.493 350 R N 0.043 120.616 120.500 0.122 0.000 2.508 350 R HA 0.352 4.717 4.340 0.043 0.000 0.300 350 R C -1.141 174.769 176.300 -0.650 0.000 0.970 350 R CA 0.181 56.136 56.100 -0.241 0.000 1.102 350 R CB 0.317 30.398 30.300 -0.364 0.000 1.246 350 R HN 0.371 nan 8.270 nan 0.000 0.539 351 F N -0.728 119.285 119.950 0.105 0.000 2.626 351 F HA 0.517 5.070 4.527 0.043 0.000 0.311 351 F C -0.391 175.448 175.800 0.065 0.000 1.088 351 F CA -1.390 56.663 58.000 0.089 0.000 0.949 351 F CB 1.713 40.817 39.000 0.174 0.000 1.322 351 F HN -0.434 nan 8.300 nan 0.000 0.461 352 V N 2.272 122.305 119.914 0.198 0.000 2.638 352 V HA 0.641 4.786 4.120 0.043 0.000 0.306 352 V C -0.952 175.202 176.094 0.100 0.000 1.052 352 V CA -0.980 61.399 62.300 0.132 0.000 0.885 352 V CB 2.086 33.952 31.823 0.073 0.000 0.999 352 V HN 0.669 nan 8.190 nan 0.000 0.424 353 V N 3.353 123.310 119.914 0.072 0.000 2.427 353 V HA 0.853 4.999 4.120 0.043 0.000 0.286 353 V C -0.389 175.671 176.094 -0.057 0.000 1.034 353 V CA -0.597 61.697 62.300 -0.010 0.000 0.893 353 V CB 1.460 33.259 31.823 -0.040 0.000 0.982 353 V HN 0.516 nan 8.190 nan 0.000 0.452 354 V N 5.912 125.746 119.914 -0.134 0.000 2.628 354 V HA 0.846 4.992 4.120 0.043 0.000 0.306 354 V C -0.227 175.732 176.094 -0.225 0.000 1.045 354 V CA -0.476 61.640 62.300 -0.307 0.000 0.905 354 V CB 1.144 32.753 31.823 -0.356 0.000 0.997 354 V HN 1.145 nan 8.190 nan 0.000 0.436 355 L N 0.726 121.806 121.223 -0.238 0.000 2.671 355 L HA 0.664 5.030 4.340 0.043 0.000 0.259 355 L C -0.651 176.151 176.870 -0.114 0.000 1.021 355 L CA -0.763 53.991 54.840 -0.143 0.000 0.871 355 L CB 1.929 43.929 42.059 -0.099 0.000 1.472 355 L HN 0.390 nan 8.230 nan 0.000 0.410 356 N N 0.821 119.478 118.700 -0.072 0.000 2.452 356 N HA 0.258 5.024 4.740 0.043 0.000 0.266 356 N C 0.877 176.385 175.510 -0.004 0.000 1.175 356 N CA 0.725 53.753 53.050 -0.036 0.000 0.945 356 N CB 1.966 40.434 38.487 -0.032 0.000 1.063 356 N HN 0.967 nan 8.380 nan 0.000 0.472 357 A N 3.463 126.309 122.820 0.043 0.000 2.121 357 A HA -0.115 4.231 4.320 0.043 0.000 0.218 357 A C 1.819 179.421 177.584 0.030 0.000 1.154 357 A CA 1.208 53.286 52.037 0.068 0.000 0.679 357 A CB -0.097 19.019 19.000 0.193 0.000 0.795 357 A HN 0.853 nan 8.150 nan 0.000 0.458 358 E N -1.018 119.195 120.200 0.022 0.000 2.201 358 E HA -0.073 4.302 4.350 0.043 0.000 0.193 358 E C 2.008 178.605 176.600 -0.005 0.000 0.957 358 E CA 1.106 57.511 56.400 0.008 0.000 0.858 358 E CB 0.211 29.919 29.700 0.013 0.000 0.816 358 E HN 0.631 nan 8.360 nan 0.000 0.475 359 T N -3.627 110.922 114.554 -0.010 0.000 3.040 359 T HA 0.246 4.621 4.350 0.043 0.000 0.252 359 T C 1.581 176.265 174.700 -0.026 0.000 1.064 359 T CA 0.731 62.820 62.100 -0.018 0.000 1.110 359 T CB 0.570 69.425 68.868 -0.020 0.000 0.921 359 T HN 0.294 nan 8.240 nan 0.000 0.480 360 G N 1.305 110.088 108.800 -0.028 0.000 2.179 360 G HA2 -0.253 3.733 3.960 0.043 0.000 0.260 360 G HA3 -0.253 3.733 3.960 0.043 0.000 0.260 360 G C -0.156 174.716 174.900 -0.047 0.000 0.977 360 G CA 0.280 45.358 45.100 -0.037 0.000 0.641 360 G HN 0.841 nan 8.290 nan 0.000 0.533 361 E N 0.605 120.777 120.200 -0.046 0.000 2.289 361 E HA 0.375 4.750 4.350 0.043 0.000 0.278 361 E C 0.780 177.340 176.600 -0.066 0.000 1.032 361 E CA -0.756 55.613 56.400 -0.053 0.000 0.854 361 E CB 0.436 30.109 29.700 -0.045 0.000 1.046 361 E HN 0.410 nan 8.360 nan 0.000 0.409 362 R N 4.275 124.730 120.500 -0.075 0.000 2.570 362 R HA 0.041 4.407 4.340 0.043 0.000 0.277 362 R C 0.780 177.028 176.300 -0.086 0.000 1.039 362 R CA 0.310 56.356 56.100 -0.090 0.000 1.065 362 R CB 0.416 30.656 30.300 -0.099 0.000 0.964 362 R HN 0.668 nan 8.270 nan 0.000 0.428 363 I N 1.745 122.255 120.570 -0.100 0.000 3.616 363 I HA 0.180 4.376 4.170 0.043 0.000 0.296 363 I C 0.427 176.494 176.117 -0.083 0.000 1.226 363 I CA -0.077 61.168 61.300 -0.092 0.000 1.394 363 I CB 0.198 38.129 38.000 -0.115 0.000 1.171 363 I HN 0.588 nan 8.210 nan 0.000 0.442 364 N N 0.740 119.385 118.700 -0.091 0.000 3.127 364 N HA 0.225 4.991 4.740 0.043 0.000 0.239 364 N C -1.679 173.791 175.510 -0.065 0.000 1.407 364 N CA -0.553 52.457 53.050 -0.067 0.000 0.891 364 N CB 2.007 40.465 38.487 -0.048 0.000 1.447 364 N HN -0.124 nan 8.380 nan 0.000 0.507 365 K N 2.472 122.847 120.400 -0.041 0.000 2.664 365 K HA 0.448 4.794 4.320 0.043 0.000 0.234 365 K C -0.888 175.735 176.600 0.039 0.000 0.980 365 K CA -0.394 55.882 56.287 -0.019 0.000 0.996 365 K CB 0.313 32.769 32.500 -0.075 0.000 1.190 365 K HN 0.499 nan 8.250 nan 0.000 0.479 366 I N 3.115 123.708 120.570 0.038 0.000 2.474 366 I HA 0.106 4.301 4.170 0.043 0.000 0.287 366 I C 0.116 176.240 176.117 0.012 0.000 1.048 366 I CA -0.235 61.066 61.300 0.002 0.000 1.383 366 I CB 1.149 39.103 38.000 -0.077 0.000 1.412 366 I HN 0.482 nan 8.210 nan 0.000 0.531 367 E N 6.340 126.519 120.200 -0.035 0.000 2.055 367 E HA 0.232 4.608 4.350 0.043 0.000 0.274 367 E C 0.512 176.977 176.600 -0.226 0.000 0.949 367 E CA -0.337 55.962 56.400 -0.168 0.000 0.775 367 E CB 1.453 31.117 29.700 -0.059 0.000 1.097 367 E HN 0.573 nan 8.360 nan 0.000 0.404 368 L N 1.911 122.938 121.223 -0.326 0.000 2.046 368 L HA -0.081 4.285 4.340 0.043 0.000 0.208 368 L C 1.678 178.449 176.870 -0.165 0.000 1.077 368 L CA 1.254 55.981 54.840 -0.188 0.000 0.747 368 L CB -0.459 41.512 42.059 -0.148 0.000 0.896 368 L HN 0.916 nan 8.230 nan 0.000 0.432 369 G N -1.176 107.391 108.800 -0.387 0.000 2.176 369 G HA2 -0.197 3.788 3.960 0.043 0.000 0.253 369 G HA3 -0.197 3.788 3.960 0.043 0.000 0.253 369 G C 0.096 174.432 174.900 -0.940 0.000 0.979 369 G CA 0.018 44.752 45.100 -0.609 0.000 0.641 369 G HN 0.501 nan 8.290 nan 0.000 0.530 370 H N -0.518 118.466 119.070 -0.142 0.000 3.037 370 H HA 0.357 4.939 4.556 0.044 0.000 0.355 370 H C -0.885 174.416 175.328 -0.044 0.000 1.263 370 H CA -0.915 55.073 56.048 -0.100 0.000 1.129 370 H CB 0.977 30.640 29.762 -0.165 0.000 1.861 370 H HN 0.152 nan 8.280 nan 0.000 0.546 371 E N 2.033 122.310 120.200 0.128 0.000 2.265 371 E HA 0.164 4.540 4.350 0.043 0.000 0.272 371 E C 0.141 176.818 176.600 0.129 0.000 1.067 371 E CA 0.001 56.457 56.400 0.094 0.000 0.900 371 E CB 0.748 30.496 29.700 0.080 0.000 1.017 371 E HN 0.263 nan 8.360 nan 0.000 0.431 372 I N 2.289 122.930 120.570 0.117 0.000 2.740 372 I HA 0.184 4.380 4.170 0.043 0.000 0.303 372 I C 0.939 177.125 176.117 0.114 0.000 1.044 372 I CA -0.376 61.006 61.300 0.136 0.000 1.064 372 I CB 1.831 39.922 38.000 0.151 0.000 1.249 372 I HN 0.412 nan 8.210 nan 0.000 0.433 373 D N 1.745 122.213 120.400 0.113 0.000 2.469 373 D HA 0.124 4.790 4.640 0.043 0.000 0.240 373 D C -0.090 176.296 176.300 0.142 0.000 1.087 373 D CA 0.558 54.631 54.000 0.123 0.000 0.876 373 D CB 1.356 42.219 40.800 0.106 0.000 1.160 373 D HN 0.372 nan 8.370 nan 0.000 0.497 374 S N 0.273 116.053 115.700 0.133 0.000 2.564 374 S HA 0.662 5.157 4.470 0.043 0.000 0.274 374 S C -0.381 174.304 174.600 0.141 0.000 1.124 374 S CA -0.782 57.504 58.200 0.143 0.000 0.869 374 S CB 2.630 65.934 63.200 0.173 0.000 1.105 374 S HN 0.208 nan 8.310 nan 0.000 0.472 375 I N -0.412 120.244 120.570 0.143 0.000 3.191 375 I HA 0.829 5.025 4.170 0.043 0.000 0.313 375 I C -1.181 175.029 176.117 0.156 0.000 1.193 375 I CA -0.675 60.714 61.300 0.147 0.000 0.968 375 I CB 2.431 40.498 38.000 0.111 0.000 1.262 375 I HN 0.597 nan 8.210 nan 0.000 0.456 376 N N 0.633 119.419 118.700 0.142 0.000 3.501 376 N HA 0.601 5.367 4.740 0.043 0.000 0.235 376 N C -1.898 173.618 175.510 0.011 0.000 1.442 376 N CA -0.055 53.075 53.050 0.133 0.000 0.872 376 N CB 2.319 40.939 38.487 0.223 0.000 1.414 376 N HN 0.919 nan 8.380 nan 0.000 0.485 377 V N -1.259 118.618 119.914 -0.062 0.000 3.078 377 V HA 0.842 4.987 4.120 0.043 0.000 0.311 377 V C -0.025 176.023 176.094 -0.077 0.000 1.138 377 V CA -0.664 61.478 62.300 -0.262 0.000 1.007 377 V CB 1.268 32.845 31.823 -0.410 0.000 1.045 377 V HN 0.786 nan 8.190 nan 0.000 0.432 378 S N 1.773 117.382 115.700 -0.151 0.000 2.565 378 S HA 0.355 4.850 4.470 0.043 0.000 0.274 378 S C 0.365 175.011 174.600 0.076 0.000 1.309 378 S CA -0.584 57.641 58.200 0.041 0.000 1.043 378 S CB 1.337 64.556 63.200 0.033 0.000 0.939 378 S HN 0.801 nan 8.310 nan 0.000 0.504 379 Q N 1.353 121.186 119.800 0.055 0.000 2.444 379 Q HA 0.055 4.420 4.340 0.043 0.000 0.206 379 Q C 0.285 176.310 176.000 0.042 0.000 0.948 379 Q CA 0.194 55.971 55.803 -0.043 0.000 0.946 379 Q CB -0.595 28.088 28.738 -0.091 0.000 1.027 379 Q HN 0.895 nan 8.270 nan 0.000 0.513 380 D N -0.641 119.817 120.400 0.098 0.000 2.363 380 D HA 0.037 4.703 4.640 0.043 0.000 0.240 380 D C 0.875 177.266 176.300 0.151 0.000 1.236 380 D CA 0.381 54.437 54.000 0.093 0.000 0.927 380 D CB 0.792 41.633 40.800 0.068 0.000 1.150 380 D HN -0.060 nan 8.370 nan 0.000 0.458 381 A N 0.738 123.618 122.820 0.100 0.000 2.019 381 A HA -0.189 4.157 4.320 0.043 0.000 0.219 381 A C 1.030 178.637 177.584 0.038 0.000 1.164 381 A CA 1.081 53.173 52.037 0.092 0.000 0.644 381 A CB -0.461 18.571 19.000 0.053 0.000 0.805 381 A HN 0.676 nan 8.150 nan 0.000 0.449 382 E N 0.951 121.164 120.200 0.022 0.000 3.170 382 E HA 0.203 4.579 4.350 0.043 0.000 0.212 382 E C -2.656 173.927 176.600 -0.028 0.000 1.143 382 E CA -2.345 54.045 56.400 -0.017 0.000 1.139 382 E CB 0.469 30.165 29.700 -0.008 0.000 1.346 382 E HN 0.432 nan 8.360 nan 0.000 0.432 383 P HA -0.100 nan 4.420 nan 0.000 0.267 383 P C -0.299 176.919 177.300 -0.137 0.000 1.195 383 P CA 0.481 63.536 63.100 -0.075 0.000 0.773 383 P CB 1.163 32.788 31.700 -0.124 0.000 0.837 384 L N 1.256 122.340 121.223 -0.232 0.000 2.330 384 L HA 0.481 4.846 4.340 0.043 0.000 0.271 384 L C 0.284 176.849 176.870 -0.508 0.000 1.013 384 L CA -1.281 53.368 54.840 -0.318 0.000 0.816 384 L CB 1.601 43.440 42.059 -0.368 0.000 1.287 384 L HN 0.258 nan 8.230 nan 0.000 0.435 385 L N 2.090 123.109 121.223 -0.340 0.000 2.280 385 L HA 0.442 4.808 4.340 0.043 0.000 0.287 385 L C -1.186 175.608 176.870 -0.128 0.000 1.023 385 L CA 0.014 54.679 54.840 -0.291 0.000 0.819 385 L CB 0.546 42.520 42.059 -0.143 0.000 1.212 385 L HN 0.204 nan 8.230 nan 0.000 0.420 386 Y N 4.299 124.635 120.300 0.060 0.000 2.327 386 Y HA 0.671 5.248 4.550 0.046 0.000 0.336 386 Y C 0.469 176.453 175.900 0.140 0.000 1.035 386 Y CA -0.725 57.438 58.100 0.105 0.000 1.165 386 Y CB 1.393 39.880 38.460 0.046 0.000 1.181 386 Y HN 0.730 nan 8.280 nan 0.000 0.494 387 A N 4.766 127.829 122.820 0.406 0.000 2.340 387 A HA 0.646 4.991 4.320 0.043 0.000 0.297 387 A C -1.692 176.051 177.584 0.266 0.000 1.195 387 A CA -0.620 51.622 52.037 0.341 0.000 0.769 387 A CB 0.584 19.879 19.000 0.491 0.000 1.163 387 A HN 0.665 nan 8.150 nan 0.000 0.472 388 L N 2.633 123.954 121.223 0.163 0.000 2.329 388 L HA 0.810 5.176 4.340 0.043 0.000 0.279 388 L C 0.088 176.998 176.870 0.067 0.000 1.014 388 L CA 0.076 54.953 54.840 0.061 0.000 0.814 388 L CB 2.091 44.161 42.059 0.019 0.000 1.257 388 L HN 0.565 nan 8.230 nan 0.000 0.424 389 S N 3.486 119.196 115.700 0.016 0.000 2.640 389 S HA 0.665 5.160 4.470 0.043 0.000 0.320 389 S C 0.745 175.329 174.600 -0.027 0.000 1.097 389 S CA -0.052 58.167 58.200 0.031 0.000 1.092 389 S CB 1.295 64.541 63.200 0.078 0.000 0.988 389 S HN 0.933 nan 8.310 nan 0.000 0.470 390 A N 4.280 127.083 122.820 -0.028 0.000 2.066 390 A HA 0.230 4.575 4.320 0.043 0.000 0.218 390 A C 1.991 179.574 177.584 -0.001 0.000 1.157 390 A CA 1.284 53.285 52.037 -0.061 0.000 0.670 390 A CB -1.016 17.917 19.000 -0.111 0.000 0.804 390 A HN 1.045 nan 8.150 nan 0.000 0.453 391 G N -0.447 108.363 108.800 0.018 0.000 2.443 391 G HA2 -0.085 3.901 3.960 0.043 0.000 0.219 391 G HA3 -0.085 3.901 3.960 0.043 0.000 0.219 391 G C 1.388 176.294 174.900 0.011 0.000 1.131 391 G CA 1.833 46.948 45.100 0.026 0.000 0.775 391 G HN 0.760 nan 8.290 nan 0.000 0.547 392 T N -3.454 111.096 114.554 -0.008 0.000 3.043 392 T HA 0.287 4.663 4.350 0.043 0.000 0.272 392 T C 0.690 175.343 174.700 -0.078 0.000 0.990 392 T CA 0.214 62.296 62.100 -0.029 0.000 0.897 392 T CB 0.257 69.117 68.868 -0.014 0.000 1.111 392 T HN 0.162 nan 8.240 nan 0.000 0.529 393 Q N 1.302 121.048 119.800 -0.089 0.000 2.435 393 Q HA -0.123 4.243 4.340 0.043 0.000 0.312 393 Q C -0.535 175.336 176.000 -0.215 0.000 1.333 393 Q CA 1.063 56.781 55.803 -0.142 0.000 0.883 393 Q CB -2.688 25.975 28.738 -0.126 0.000 1.170 393 Q HN 0.623 nan 8.270 nan 0.000 0.443 394 T N 0.074 114.489 114.554 -0.231 0.000 2.848 394 T HA 0.649 5.024 4.350 0.043 0.000 0.285 394 T C -0.739 173.692 174.700 -0.447 0.000 0.995 394 T CA -0.822 61.061 62.100 -0.360 0.000 0.970 394 T CB 1.383 70.009 68.868 -0.403 0.000 0.976 394 T HN 0.273 nan 8.240 nan 0.000 0.441 395 L N 3.956 124.910 121.223 -0.450 0.000 2.307 395 L HA 0.525 4.891 4.340 0.043 0.000 0.282 395 L C -0.729 175.856 176.870 -0.475 0.000 1.051 395 L CA -0.170 54.461 54.840 -0.347 0.000 0.804 395 L CB 0.568 42.484 42.059 -0.239 0.000 1.197 395 L HN 0.615 nan 8.230 nan 0.000 0.431 396 H N 6.169 125.215 119.070 -0.040 0.000 2.466 396 H HA 0.513 5.096 4.556 0.045 0.000 0.338 396 H C -0.823 174.467 175.328 -0.063 0.000 1.091 396 H CA -0.411 55.562 56.048 -0.125 0.000 1.207 396 H CB 1.835 31.530 29.762 -0.111 0.000 1.466 396 H HN 0.565 nan 8.280 nan 0.000 0.493 397 I N 4.170 124.672 120.570 -0.114 0.000 2.418 397 I HA 0.227 4.422 4.170 0.043 0.000 0.287 397 I C -0.901 175.088 176.117 -0.213 0.000 1.008 397 I CA -0.700 60.596 61.300 -0.008 0.000 1.104 397 I CB 0.958 39.010 38.000 0.087 0.000 1.264 397 I HN 0.356 nan 8.210 nan 0.000 0.438 398 Y N 2.862 123.175 120.300 0.022 0.000 2.598 398 Y HA 0.331 4.906 4.550 0.042 0.000 0.340 398 Y C 0.183 176.055 175.900 -0.047 0.000 1.038 398 Y CA -1.287 56.811 58.100 -0.003 0.000 1.100 398 Y CB 0.889 39.351 38.460 0.004 0.000 1.281 398 Y HN 0.451 nan 8.280 nan 0.000 0.488 399 D N 0.990 121.479 120.400 0.148 0.000 2.325 399 D HA 0.210 4.876 4.640 0.043 0.000 0.251 399 D C 0.762 177.090 176.300 0.047 0.000 1.196 399 D CA 0.246 54.279 54.000 0.055 0.000 0.866 399 D CB 1.790 42.614 40.800 0.040 0.000 1.101 399 D HN 0.779 nan 8.370 nan 0.000 0.476 400 A N 4.359 127.173 122.820 -0.010 0.000 1.917 400 A HA -0.152 4.194 4.320 0.043 0.000 0.219 400 A C 2.108 179.710 177.584 0.030 0.000 1.182 400 A CA 2.094 54.127 52.037 -0.006 0.000 0.633 400 A CB -0.526 18.430 19.000 -0.072 0.000 0.819 400 A HN 0.701 nan 8.150 nan 0.000 0.448 401 A N -0.736 122.086 122.820 0.003 0.000 1.872 401 A HA -0.031 4.315 4.320 0.043 0.000 0.214 401 A C 2.415 180.005 177.584 0.009 0.000 1.187 401 A CA 2.391 54.427 52.037 -0.001 0.000 0.614 401 A CB -1.108 17.883 19.000 -0.015 0.000 0.826 401 A HN 0.775 nan 8.150 nan 0.000 0.442 402 T N -4.705 109.860 114.554 0.020 0.000 3.054 402 T HA 0.378 4.754 4.350 0.043 0.000 0.259 402 T C 1.507 176.231 174.700 0.040 0.000 1.092 402 T CA 1.194 63.310 62.100 0.026 0.000 1.121 402 T CB -0.025 68.859 68.868 0.028 0.000 0.912 402 T HN 1.725 nan 8.240 nan 0.000 0.489 403 G N 2.195 111.030 108.800 0.058 0.000 2.148 403 G HA2 -0.267 3.718 3.960 0.043 0.000 0.254 403 G HA3 -0.267 3.718 3.960 0.043 0.000 0.254 403 G C -0.162 174.834 174.900 0.160 0.000 0.981 403 G CA 0.330 45.466 45.100 0.060 0.000 0.670 403 G HN 1.065 nan 8.290 nan 0.000 0.528 404 E N 0.177 120.481 120.200 0.173 0.000 2.283 404 E HA 0.576 4.952 4.350 0.043 0.000 0.271 404 E C -0.226 176.503 176.600 0.215 0.000 1.031 404 E CA -0.800 55.706 56.400 0.178 0.000 0.868 404 E CB 1.256 31.004 29.700 0.080 0.000 1.094 404 E HN 0.300 nan 8.360 nan 0.000 0.401 405 E N 2.907 123.157 120.200 0.084 0.000 2.223 405 E HA 0.087 4.463 4.350 0.043 0.000 0.282 405 E C 0.406 176.928 176.600 -0.131 0.000 1.046 405 E CA -0.207 56.047 56.400 -0.244 0.000 0.857 405 E CB 0.776 30.278 29.700 -0.331 0.000 1.055 405 E HN 0.626 nan 8.360 nan 0.000 0.409 406 L N 4.566 125.704 121.223 -0.142 0.000 2.253 406 L HA 0.208 4.574 4.340 0.043 0.000 0.205 406 L C 0.990 177.818 176.870 -0.070 0.000 1.078 406 L CA 0.351 55.150 54.840 -0.070 0.000 0.805 406 L CB -0.159 41.877 42.059 -0.039 0.000 0.963 406 L HN 0.526 nan 8.230 nan 0.000 0.459 407 R N -0.626 119.817 120.500 -0.096 0.000 2.728 407 R HA 0.495 4.860 4.340 0.043 0.000 0.274 407 R C -1.402 174.846 176.300 -0.087 0.000 1.032 407 R CA -0.623 55.433 56.100 -0.072 0.000 0.866 407 R CB 1.244 31.512 30.300 -0.054 0.000 1.263 407 R HN -0.053 nan 8.270 nan 0.000 0.475 408 S N 0.076 115.722 115.700 -0.090 0.000 2.634 408 S HA 0.797 5.293 4.470 0.043 0.000 0.296 408 S C -0.805 173.685 174.600 -0.185 0.000 1.104 408 S CA -0.818 57.285 58.200 -0.161 0.000 0.920 408 S CB 2.263 65.369 63.200 -0.157 0.000 1.111 408 S HN 0.411 nan 8.310 nan 0.000 0.493 409 V N 2.648 122.408 119.914 -0.257 0.000 2.524 409 V HA 0.447 4.592 4.120 0.043 0.000 0.297 409 V C -0.929 174.983 176.094 -0.303 0.000 1.035 409 V CA -0.659 61.497 62.300 -0.240 0.000 0.867 409 V CB 1.287 32.976 31.823 -0.224 0.000 1.004 409 V HN 1.102 nan 8.190 nan 0.000 0.426 410 D N 2.942 123.183 120.400 -0.265 0.000 2.595 410 D HA 0.316 4.981 4.640 0.043 0.000 0.268 410 D C 0.170 176.297 176.300 -0.289 0.000 1.181 410 D CA -0.728 53.109 54.000 -0.271 0.000 1.085 410 D CB 0.680 41.359 40.800 -0.201 0.000 1.186 410 D HN 0.436 nan 8.370 nan 0.000 0.621 411 Q N -1.218 118.437 119.800 -0.241 0.000 2.468 411 Q HA -0.160 4.206 4.340 0.043 0.000 0.289 411 Q C -0.617 175.168 176.000 -0.359 0.000 1.299 411 Q CA 0.249 55.922 55.803 -0.216 0.000 0.838 411 Q CB -1.773 26.876 28.738 -0.148 0.000 1.195 411 Q HN 0.400 nan 8.270 nan 0.000 0.456 412 L N 0.511 121.435 121.223 -0.498 0.000 2.397 412 L HA 0.441 4.806 4.340 0.043 0.000 0.263 412 L C 1.320 178.058 176.870 -0.219 0.000 1.136 412 L CA 0.321 54.596 54.840 -0.941 0.000 1.019 412 L CB -0.018 41.470 42.059 -0.952 0.000 1.352 412 L HN 0.495 nan 8.230 nan 0.000 0.420 413 G N 1.667 110.568 108.800 0.168 0.000 2.562 413 G HA2 -0.266 3.719 3.960 0.043 0.000 0.250 413 G HA3 -0.266 3.719 3.960 0.043 0.000 0.250 413 G C 0.708 175.629 174.900 0.034 0.000 1.269 413 G CA -0.267 44.953 45.100 0.200 0.000 0.919 413 G HN 0.486 nan 8.290 nan 0.000 0.574 414 R N 0.694 121.189 120.500 -0.008 0.000 2.225 414 R HA 0.313 4.679 4.340 0.043 0.000 0.194 414 R C 1.556 177.804 176.300 -0.087 0.000 0.957 414 R CA 1.339 57.425 56.100 -0.024 0.000 1.042 414 R CB 0.318 30.619 30.300 0.002 0.000 1.004 414 R HN 1.634 nan 8.270 nan 0.000 0.509 415 G N 2.765 111.416 108.800 -0.249 0.000 4.220 415 G HA2 0.184 4.170 3.960 0.043 0.000 0.256 415 G HA3 0.184 4.170 3.960 0.043 0.000 0.256 415 G C -2.871 171.819 174.900 -0.350 0.000 1.520 415 G CA -0.606 44.258 45.100 -0.393 0.000 0.608 415 G HN -0.169 nan 8.290 nan 0.000 0.415 416 P HA 0.054 nan 4.420 nan 0.000 0.264 416 P C -0.122 177.066 177.300 -0.187 0.000 1.193 416 P CA 0.587 63.598 63.100 -0.147 0.000 0.763 416 P CB 1.819 33.462 31.700 -0.095 0.000 0.810 417 Q N 1.595 121.275 119.800 -0.200 0.000 2.215 417 Q HA 0.244 4.610 4.340 0.043 0.000 0.257 417 Q C 0.119 176.125 176.000 0.009 0.000 0.792 417 Q CA 0.014 55.694 55.803 -0.204 0.000 0.958 417 Q CB 0.807 29.198 28.738 -0.577 0.000 1.158 417 Q HN 0.422 nan 8.270 nan 0.000 0.490 418 I N 1.682 122.247 120.570 -0.008 0.000 2.433 418 I HA 0.430 4.625 4.170 0.043 0.000 0.292 418 I C -0.411 175.704 176.117 -0.003 0.000 1.001 418 I CA -0.665 60.658 61.300 0.038 0.000 1.119 418 I CB 1.674 39.650 38.000 -0.041 0.000 1.289 418 I HN 0.056 nan 8.210 nan 0.000 0.438 419 I N 5.047 125.630 120.570 0.022 0.000 2.474 419 I HA 0.487 4.683 4.170 0.043 0.000 0.294 419 I C -0.140 175.969 176.117 -0.013 0.000 1.005 419 I CA -0.198 61.102 61.300 0.000 0.000 1.113 419 I CB 2.201 40.231 38.000 0.051 0.000 1.289 419 I HN 0.504 nan 8.210 nan 0.000 0.436 420 T N 2.700 117.238 114.554 -0.028 0.000 2.903 420 T HA 0.710 5.086 4.350 0.043 0.000 0.299 420 T C -0.350 174.363 174.700 0.021 0.000 1.093 420 T CA -0.748 61.311 62.100 -0.067 0.000 1.002 420 T CB 2.197 70.924 68.868 -0.235 0.000 1.127 420 T HN 0.773 nan 8.240 nan 0.000 0.488 421 T N -1.345 113.201 114.554 -0.013 0.000 2.778 421 T HA 0.574 4.949 4.350 0.043 0.000 0.293 421 T C -1.459 173.185 174.700 -0.093 0.000 1.144 421 T CA -0.938 61.186 62.100 0.041 0.000 1.010 421 T CB 1.434 70.396 68.868 0.157 0.000 1.325 421 T HN 0.559 nan 8.240 nan 0.000 0.515 422 H N 0.647 119.793 119.070 0.126 0.000 2.457 422 H HA 0.458 5.040 4.556 0.043 0.000 0.335 422 H C -1.028 174.342 175.328 0.070 0.000 1.115 422 H CA -0.439 55.658 56.048 0.083 0.000 1.219 422 H CB 1.860 31.673 29.762 0.084 0.000 1.471 422 H HN 0.655 nan 8.280 nan 0.000 0.491 423 D N 4.165 124.668 120.400 0.171 0.000 2.493 423 D HA 0.114 4.780 4.640 0.043 0.000 0.235 423 D C 0.785 177.135 176.300 0.084 0.000 1.117 423 D CA -0.292 53.765 54.000 0.094 0.000 0.930 423 D CB 0.310 41.147 40.800 0.061 0.000 1.010 423 D HN 0.629 nan 8.370 nan 0.000 0.514 424 M N 0.312 119.960 119.600 0.080 0.000 2.260 424 M HA 0.142 4.647 4.480 0.043 0.000 0.295 424 M C 1.220 177.541 176.300 0.034 0.000 1.042 424 M CA -0.487 54.842 55.300 0.049 0.000 1.116 424 M CB 0.234 32.854 32.600 0.034 0.000 1.796 424 M HN -0.133 nan 8.290 nan 0.000 0.617 425 D N 2.035 122.459 120.400 0.039 0.000 2.633 425 D HA -0.220 4.445 4.640 0.043 0.000 0.206 425 D C 1.039 177.352 176.300 0.022 0.000 1.055 425 D CA 2.019 56.038 54.000 0.032 0.000 0.903 425 D CB -0.857 39.963 40.800 0.033 0.000 1.115 425 D HN 0.412 nan 8.370 nan 0.000 0.479 426 S N 0.000 115.709 115.700 0.015 0.000 2.498 426 S HA 0.000 4.496 4.470 0.043 0.000 0.327 426 S CA 0.000 58.207 58.200 0.012 0.000 1.107 426 S CB 0.000 63.204 63.200 0.007 0.000 0.593 426 S HN 0.000 nan 8.310 nan 0.000 0.517