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 2o1s_1_B DATA FIRST_RESID 8 DATA SEQUENCE YPTLALVDST QELRLLPKES LPKLCDELRR YLLXXXXXXX XXXXXGLGTV DATA SEQUENCE ELTVALHYVY NTPFDQLIWD VGHQAYPHKI LTXXXXXXXX XXXXXXXHPF DATA SEQUENCE PWRGESEYDV LSVGHSSTSI SAGIGIAVAA EKEGKNRRTV CVIGDGAITA DATA SEQUENCE GXAFEAXNHA GDIRPDXLVI LNDNXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXLFEELG FNYIGPVDGH DATA SEQUENCE DVLGLITTLK NXRDLKGPQF LHIXTKXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX LPSYSKIFGD WLCETAAKDN KLXAITPAXR EGSGXVEFSR DATA SEQUENCE KFPDRYFDVA IAEQHAVTFA AGLAIGGYKP IVAIYSTFLQ RAYDQVLHDV DATA SEQUENCE AIQKLPVLFA IDRAGIVGAD GQTHQGAFDL SYLRCIPEXV IXTPSDENEC DATA SEQUENCE RQXLYTGYHY NDGPSAVRYP RGNAVGVELT PLEKLPIGKG IVKRRGEKLA DATA SEQUENCE ILNFGTLXPE AAKVAESLNA TLVDXRFVKP LDEALILEXA ASHEALVTVE DATA SEQUENCE ENAIXGGAGS GVNEVLXAHR KPVPVLNIGL PDFFIPQGTQ EEXRAELGLD DATA SEQUENCE AAGXEAKIKA WLAL 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.870 175.900 -0.049 0.000 1.272 8 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 8 Y CB 0.000 38.407 38.460 -0.089 0.000 1.050 9 P HA -0.127 nan 4.420 nan 0.000 0.218 9 P C 1.115 178.433 177.300 0.031 0.000 1.149 9 P CA 1.637 64.760 63.100 0.039 0.000 0.817 9 P CB 0.342 32.054 31.700 0.020 0.000 0.785 10 T N 0.271 114.847 114.554 0.035 0.000 2.894 10 T HA 0.034 4.384 4.350 0.000 0.000 0.258 10 T C 1.921 176.618 174.700 -0.006 0.000 1.043 10 T CA 0.351 62.459 62.100 0.014 0.000 1.141 10 T CB -0.725 68.150 68.868 0.012 0.000 0.873 10 T HN 0.016 nan 8.240 nan 0.000 0.449 11 L N 0.961 122.173 121.223 -0.017 0.000 2.093 11 L HA -0.020 4.320 4.340 0.000 0.000 0.208 11 L C 2.793 179.613 176.870 -0.085 0.000 1.085 11 L CA 1.023 55.811 54.840 -0.087 0.000 0.755 11 L CB -0.499 41.441 42.059 -0.198 0.000 0.904 11 L HN 0.274 nan 8.230 nan 0.000 0.435 12 A N -0.107 122.691 122.820 -0.036 0.000 2.024 12 A HA -0.186 4.134 4.320 0.000 0.000 0.220 12 A C 1.927 179.493 177.584 -0.031 0.000 1.164 12 A CA 1.327 53.345 52.037 -0.031 0.000 0.643 12 A CB -0.668 18.334 19.000 0.004 0.000 0.806 12 A HN 0.519 nan 8.150 nan 0.000 0.451 13 L N -0.267 120.944 121.223 -0.021 0.000 2.627 13 L HA 0.100 4.440 4.340 0.000 0.000 0.233 13 L C -0.605 176.254 176.870 -0.018 0.000 1.144 13 L CA -0.167 54.666 54.840 -0.012 0.000 0.892 13 L CB -0.025 42.035 42.059 0.001 0.000 1.039 13 L HN 0.085 nan 8.230 nan 0.000 0.442 14 V N -0.711 119.179 119.914 -0.041 0.000 2.357 14 V HA 0.232 4.352 4.120 0.000 0.000 0.281 14 V C -0.140 175.905 176.094 -0.083 0.000 1.015 14 V CA -0.315 61.954 62.300 -0.051 0.000 0.827 14 V CB 1.783 33.574 31.823 -0.053 0.000 1.018 14 V HN 0.054 nan 8.190 nan 0.000 0.432 15 D N 2.027 122.385 120.400 -0.071 0.000 2.500 15 D HA 0.167 4.807 4.640 0.000 0.000 0.218 15 D C 0.585 176.821 176.300 -0.107 0.000 1.140 15 D CA 0.612 54.559 54.000 -0.089 0.000 0.830 15 D CB 1.405 42.169 40.800 -0.060 0.000 1.055 15 D HN 0.677 nan 8.370 nan 0.000 0.512 16 S N -1.477 114.171 115.700 -0.087 0.000 2.556 16 S HA 0.233 4.703 4.470 0.000 0.000 0.271 16 S C 0.987 175.557 174.600 -0.051 0.000 1.135 16 S CA -0.317 57.831 58.200 -0.087 0.000 0.858 16 S CB 1.431 64.629 63.200 -0.005 0.000 1.114 16 S HN -0.069 nan 8.310 nan 0.000 0.468 17 T N -1.314 113.218 114.554 -0.036 0.000 3.007 17 T HA -0.101 4.249 4.350 0.000 0.000 0.270 17 T C 1.413 176.187 174.700 0.123 0.000 1.107 17 T CA 1.393 63.525 62.100 0.053 0.000 1.118 17 T CB -0.476 68.493 68.868 0.168 0.000 0.889 17 T HN 0.699 nan 8.240 nan 0.000 0.506 18 Q N 0.646 120.512 119.800 0.109 0.000 2.245 18 Q HA -0.035 4.305 4.340 0.000 0.000 0.201 18 Q C 2.152 178.193 176.000 0.069 0.000 0.955 18 Q CA 0.915 56.772 55.803 0.090 0.000 0.870 18 Q CB 0.041 28.827 28.738 0.079 0.000 0.945 18 Q HN 0.700 nan 8.270 nan 0.000 0.461 19 E N 0.053 120.287 120.200 0.056 0.000 2.112 19 E HA -0.145 4.205 4.350 0.000 0.000 0.190 19 E C 1.945 178.592 176.600 0.079 0.000 0.979 19 E CA 0.517 56.946 56.400 0.049 0.000 0.814 19 E CB 0.021 29.734 29.700 0.021 0.000 0.762 19 E HN 0.245 nan 8.360 nan 0.000 0.460 20 L N 1.587 122.867 121.223 0.095 0.000 2.042 20 L HA -0.162 4.178 4.340 0.000 0.000 0.210 20 L C 1.998 179.041 176.870 0.288 0.000 1.076 20 L CA 1.748 56.683 54.840 0.157 0.000 0.749 20 L CB -0.178 41.980 42.059 0.165 0.000 0.893 20 L HN -0.099 nan 8.230 nan 0.000 0.432 21 R N -0.879 119.752 120.500 0.217 0.000 2.235 21 R HA 0.004 4.344 4.340 0.000 0.000 0.213 21 R C 2.071 178.444 176.300 0.122 0.000 1.059 21 R CA 0.941 57.113 56.100 0.119 0.000 0.997 21 R CB -0.242 30.039 30.300 -0.032 0.000 0.884 21 R HN 0.435 nan 8.270 nan 0.000 0.462 22 L N 0.545 121.845 121.223 0.128 0.000 2.270 22 L HA 0.044 4.384 4.340 0.000 0.000 0.210 22 L C 0.990 177.939 176.870 0.131 0.000 1.104 22 L CA 0.192 55.090 54.840 0.097 0.000 0.804 22 L CB -0.146 41.950 42.059 0.061 0.000 0.937 22 L HN 0.101 nan 8.230 nan 0.000 0.450 23 L N 1.398 122.721 121.223 0.167 0.000 2.482 23 L HA 0.082 4.422 4.340 0.000 0.000 0.273 23 L C -1.846 175.119 176.870 0.159 0.000 1.228 23 L CA -1.300 53.615 54.840 0.125 0.000 0.827 23 L CB -0.053 42.054 42.059 0.079 0.000 1.099 23 L HN -0.096 nan 8.230 nan 0.000 0.494 24 P HA 0.178 nan 4.420 nan 0.000 0.288 24 P C -0.394 176.912 177.300 0.010 0.000 1.267 24 P CA -0.641 62.506 63.100 0.080 0.000 0.815 24 P CB 1.353 33.081 31.700 0.047 0.000 0.989 25 K N 1.793 122.206 120.400 0.022 0.000 2.030 25 K HA -0.257 4.063 4.320 0.000 0.000 0.222 25 K C 1.619 178.164 176.600 -0.091 0.000 1.056 25 K CA 2.255 58.485 56.287 -0.095 0.000 0.957 25 K CB -0.446 32.057 32.500 0.005 0.000 0.727 25 K HN 0.475 nan 8.250 nan 0.000 0.452 26 E N 0.389 120.569 120.200 -0.032 0.000 2.284 26 E HA -0.185 4.165 4.350 0.000 0.000 0.200 26 E C 1.885 178.466 176.600 -0.031 0.000 1.008 26 E CA 1.273 57.659 56.400 -0.024 0.000 0.829 26 E CB -0.185 29.512 29.700 -0.004 0.000 0.744 26 E HN 0.194 nan 8.360 nan 0.000 0.491 27 S N -0.761 114.913 115.700 -0.042 0.000 2.458 27 S HA 0.079 4.549 4.470 0.000 0.000 0.223 27 S C 1.641 176.206 174.600 -0.057 0.000 1.019 27 S CA 0.005 58.183 58.200 -0.036 0.000 0.937 27 S CB -0.050 63.137 63.200 -0.021 0.000 0.788 27 S HN 0.185 nan 8.310 nan 0.000 0.511 28 L N 1.635 122.790 121.223 -0.113 0.000 2.021 28 L HA -0.108 4.232 4.340 0.000 0.000 0.215 28 L C -0.788 176.042 176.870 -0.066 0.000 1.074 28 L CA 1.606 56.365 54.840 -0.135 0.000 0.760 28 L CB -1.868 40.034 42.059 -0.262 0.000 0.889 28 L HN 0.273 nan 8.230 nan 0.000 0.433 29 P HA -0.209 nan 4.420 nan 0.000 0.215 29 P C 1.474 178.773 177.300 -0.002 0.000 1.153 29 P CA 1.386 64.478 63.100 -0.015 0.000 0.853 29 P CB 0.022 31.716 31.700 -0.009 0.000 0.788 30 K N -0.496 119.901 120.400 -0.004 0.000 2.097 30 K HA -0.148 4.172 4.320 0.000 0.000 0.206 30 K C 1.925 178.534 176.600 0.014 0.000 1.049 30 K CA 0.903 57.196 56.287 0.009 0.000 0.933 30 K CB -0.739 31.767 32.500 0.009 0.000 0.717 30 K HN -0.058 nan 8.250 nan 0.000 0.442 31 L N 1.096 122.319 121.223 -0.001 0.000 2.042 31 L HA -0.214 4.126 4.340 0.000 0.000 0.210 31 L C 1.976 178.850 176.870 0.006 0.000 1.076 31 L CA 1.724 56.562 54.840 -0.003 0.000 0.749 31 L CB -0.728 41.320 42.059 -0.018 0.000 0.893 31 L HN 0.308 nan 8.230 nan 0.000 0.432 32 C N -0.174 119.134 119.300 0.013 0.000 2.429 32 C HA -0.146 4.314 4.460 0.000 0.000 0.277 32 C C 2.379 177.388 174.990 0.032 0.000 1.262 32 C CA 0.793 59.829 59.018 0.030 0.000 1.733 32 C CB -1.134 26.629 27.740 0.038 0.000 2.010 32 C HN 0.588 nan 8.230 nan 0.000 0.483 33 D N 0.614 121.034 120.400 0.032 0.000 2.117 33 D HA -0.111 4.529 4.640 0.000 0.000 0.197 33 D C 2.098 178.435 176.300 0.062 0.000 0.987 33 D CA 1.205 55.229 54.000 0.041 0.000 0.829 33 D CB -0.487 40.337 40.800 0.039 0.000 0.961 33 D HN 0.642 nan 8.370 nan 0.000 0.460 34 E N 0.277 120.518 120.200 0.068 0.000 2.028 34 E HA -0.140 4.210 4.350 0.000 0.000 0.191 34 E C 2.151 178.753 176.600 0.004 0.000 0.988 34 E CA 0.289 56.751 56.400 0.103 0.000 0.799 34 E CB -0.138 29.628 29.700 0.111 0.000 0.755 34 E HN 0.078 nan 8.360 nan 0.000 0.447 35 L N 1.611 122.821 121.223 -0.022 0.000 2.079 35 L HA -0.179 4.161 4.340 0.000 0.000 0.210 35 L C 2.338 179.230 176.870 0.036 0.000 1.081 35 L CA 1.718 56.547 54.840 -0.018 0.000 0.752 35 L CB -0.319 41.740 42.059 -0.001 0.000 0.896 35 L HN -0.057 nan 8.230 nan 0.000 0.433 36 R N -1.000 119.522 120.500 0.037 0.000 2.148 36 R HA -0.062 4.278 4.340 0.000 0.000 0.223 36 R C 2.273 178.597 176.300 0.039 0.000 1.088 36 R CA 1.010 57.130 56.100 0.033 0.000 0.985 36 R CB -0.050 30.266 30.300 0.026 0.000 0.880 36 R HN 0.343 nan 8.270 nan 0.000 0.451 37 R N -1.183 119.362 120.500 0.075 0.000 2.161 37 R HA -0.074 4.266 4.340 0.000 0.000 0.213 37 R C 1.882 178.264 176.300 0.137 0.000 1.055 37 R CA 0.844 57.015 56.100 0.119 0.000 0.996 37 R CB -0.260 30.157 30.300 0.196 0.000 0.901 37 R HN 0.227 nan 8.270 nan 0.000 0.456 38 Y N 2.006 122.232 120.300 -0.124 0.000 2.145 38 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 38 Y C 1.824 177.665 175.900 -0.098 0.000 1.145 38 Y CA 1.397 59.322 58.100 -0.291 0.000 1.148 38 Y CB -0.404 37.673 38.460 -0.637 0.000 0.981 38 Y HN -0.099 nan 8.280 nan 0.000 0.507 39 L N -0.186 120.946 121.223 -0.152 0.000 1.971 39 L HA -0.224 4.116 4.340 0.000 0.000 0.215 39 L C 1.486 178.264 176.870 -0.153 0.000 1.072 39 L CA 0.894 55.625 54.840 -0.181 0.000 0.758 39 L CB -1.056 40.970 42.059 -0.055 0.000 0.889 39 L HN 0.124 nan 8.230 nan 0.000 0.433 54 L N 1.765 122.952 121.223 -0.061 0.000 2.610 54 L HA 0.509 4.849 4.340 0.000 0.000 0.232 54 L C 1.960 178.858 176.870 0.046 0.000 1.149 54 L CA 1.725 56.557 54.840 -0.013 0.000 0.872 54 L CB -0.561 41.482 42.059 -0.025 0.000 0.992 54 L HN 0.379 nan 8.230 nan 0.000 0.447 55 G N -0.422 108.420 108.800 0.071 0.000 2.985 55 G HA2 0.022 3.982 3.960 0.000 0.000 0.209 55 G HA3 0.022 3.982 3.960 0.000 0.000 0.209 55 G C 1.091 176.107 174.900 0.193 0.000 1.165 55 G CA 0.659 45.873 45.100 0.190 0.000 0.776 55 G HN 0.517 nan 8.290 nan 0.000 0.541 56 T N -2.392 112.236 114.554 0.122 0.000 3.132 56 T HA 0.267 4.617 4.350 0.000 0.000 0.274 56 T C 1.855 176.649 174.700 0.157 0.000 1.011 56 T CA 0.135 62.322 62.100 0.146 0.000 0.899 56 T CB 0.656 69.609 68.868 0.141 0.000 1.089 56 T HN -0.101 nan 8.240 nan 0.000 0.543 57 V N 1.892 121.888 119.914 0.138 0.000 2.237 57 V HA -0.152 3.968 4.120 0.000 0.000 0.245 57 V C 2.689 178.870 176.094 0.145 0.000 1.046 57 V CA 2.050 64.427 62.300 0.127 0.000 1.007 57 V CB -0.669 31.212 31.823 0.097 0.000 0.638 57 V HN 0.429 nan 8.190 nan 0.000 0.445 58 E N 0.140 120.432 120.200 0.154 0.000 2.085 58 E HA -0.227 4.123 4.350 0.000 0.000 0.194 58 E C 1.907 178.582 176.600 0.125 0.000 0.994 58 E CA 1.311 57.788 56.400 0.128 0.000 0.801 58 E CB -0.536 29.246 29.700 0.137 0.000 0.743 58 E HN 0.482 nan 8.360 nan 0.000 0.453 59 L N 0.352 121.657 121.223 0.136 0.000 2.056 59 L HA -0.105 4.235 4.340 0.000 0.000 0.207 59 L C 1.930 178.931 176.870 0.219 0.000 1.078 59 L CA 1.900 56.824 54.840 0.140 0.000 0.749 59 L CB -0.882 41.252 42.059 0.124 0.000 0.901 59 L HN 0.074 nan 8.230 nan 0.000 0.433 60 T N -0.769 113.976 114.554 0.317 0.000 2.720 60 T HA -0.168 4.182 4.350 0.000 0.000 0.268 60 T C 1.954 176.877 174.700 0.371 0.000 1.037 60 T CA 1.778 64.139 62.100 0.435 0.000 1.144 60 T CB -0.434 68.673 68.868 0.398 0.000 0.864 60 T HN 0.229 nan 8.240 nan 0.000 0.444 61 V N 1.825 121.899 119.914 0.267 0.000 2.261 61 V HA -0.164 3.956 4.120 0.000 0.000 0.246 61 V C 2.938 179.181 176.094 0.248 0.000 1.047 61 V CA 1.671 64.112 62.300 0.235 0.000 1.015 61 V CB -1.394 30.502 31.823 0.121 0.000 0.642 61 V HN 0.528 nan 8.190 nan 0.000 0.446 62 A N -0.024 122.908 122.820 0.186 0.000 1.903 62 A HA -0.247 4.073 4.320 0.000 0.000 0.219 62 A C 2.255 179.983 177.584 0.240 0.000 1.191 62 A CA 2.333 54.483 52.037 0.189 0.000 0.638 62 A CB -0.715 18.359 19.000 0.124 0.000 0.823 62 A HN 0.505 nan 8.150 nan 0.000 0.451 63 L N -1.711 119.634 121.223 0.204 0.000 2.017 63 L HA -0.196 4.144 4.340 0.000 0.000 0.208 63 L C 2.631 179.638 176.870 0.228 0.000 1.073 63 L CA 1.485 56.445 54.840 0.200 0.000 0.745 63 L CB -0.718 41.325 42.059 -0.027 0.000 0.894 63 L HN 0.480 nan 8.230 nan 0.000 0.432 64 H N -2.053 117.216 119.070 0.333 0.000 2.495 64 H HA -0.143 4.413 4.556 0.000 0.000 0.287 64 H C 1.849 177.350 175.328 0.288 0.000 1.033 64 H CA 1.141 57.379 56.048 0.316 0.000 1.307 64 H CB 0.106 30.045 29.762 0.295 0.000 1.401 64 H HN 0.343 nan 8.280 nan 0.000 0.555 65 Y N 0.705 121.147 120.300 0.237 0.000 2.314 65 Y HA -0.085 4.465 4.550 -0.000 0.000 0.294 65 Y C 2.230 178.183 175.900 0.088 0.000 1.119 65 Y CA 0.707 58.895 58.100 0.146 0.000 1.179 65 Y CB 0.006 38.531 38.460 0.107 0.000 1.025 65 Y HN -0.126 nan 8.280 nan 0.000 0.541 66 V N -1.238 118.730 119.914 0.090 0.000 2.599 66 V HA -0.112 4.008 4.120 0.000 0.000 0.245 66 V C 0.076 176.033 176.094 -0.227 0.000 1.046 66 V CA 0.556 62.777 62.300 -0.133 0.000 1.065 66 V CB -0.638 31.083 31.823 -0.169 0.000 0.703 66 V HN 0.055 nan 8.190 nan 0.000 0.464 67 Y N 0.500 120.815 120.300 0.025 0.000 2.301 67 Y HA 0.240 4.790 4.550 0.000 0.000 0.325 67 Y C 0.992 176.939 175.900 0.078 0.000 1.203 67 Y CA -0.330 57.789 58.100 0.032 0.000 1.255 67 Y CB 0.240 38.702 38.460 0.003 0.000 1.232 67 Y HN 0.038 nan 8.280 nan 0.000 0.501 68 N N 1.931 120.784 118.700 0.254 0.000 3.245 68 N HA 0.028 4.768 4.740 0.000 0.000 0.296 68 N C -0.782 174.886 175.510 0.262 0.000 1.254 68 N CA -0.388 52.794 53.050 0.220 0.000 1.190 68 N CB 0.006 38.621 38.487 0.213 0.000 1.460 68 N HN 0.720 nan 8.380 nan 0.000 0.538 69 T N -1.223 113.494 114.554 0.271 0.000 2.904 69 T HA 0.272 4.622 4.350 0.000 0.000 0.290 69 T C -1.575 173.181 174.700 0.093 0.000 1.018 69 T CA -1.482 60.748 62.100 0.217 0.000 1.075 69 T CB 1.674 70.794 68.868 0.419 0.000 0.986 69 T HN 0.192 nan 8.240 nan 0.000 0.523 70 P HA 0.125 nan 4.420 nan 0.000 0.255 70 P C 0.776 178.045 177.300 -0.053 0.000 1.357 70 P CA -0.261 62.661 63.100 -0.297 0.000 0.839 70 P CB -0.160 31.042 31.700 -0.829 0.000 1.356 71 F N 1.722 121.623 119.950 -0.082 0.000 2.098 71 F HA 0.026 4.553 4.527 0.000 0.000 0.294 71 F C 0.611 176.397 175.800 -0.023 0.000 1.107 71 F CA 0.847 58.820 58.000 -0.044 0.000 1.234 71 F CB -0.540 38.449 39.000 -0.018 0.000 1.002 71 F HN -0.212 nan 8.300 nan 0.000 0.472 72 D N 1.909 122.300 120.400 -0.015 0.000 2.382 72 D HA 0.072 4.712 4.640 0.000 0.000 0.245 72 D C -0.252 175.961 176.300 -0.146 0.000 1.120 72 D CA 0.115 54.046 54.000 -0.115 0.000 0.890 72 D CB 0.669 41.538 40.800 0.116 0.000 1.201 72 D HN 0.250 nan 8.370 nan 0.000 0.433 73 Q N 1.733 121.405 119.800 -0.214 0.000 2.322 73 Q HA 0.253 4.593 4.340 0.000 0.000 0.256 73 Q C -0.374 175.479 176.000 -0.246 0.000 0.960 73 Q CA -0.537 55.152 55.803 -0.190 0.000 0.934 73 Q CB 1.789 30.414 28.738 -0.188 0.000 1.200 73 Q HN 0.292 nan 8.270 nan 0.000 0.435 74 L N 5.166 126.267 121.223 -0.204 0.000 2.296 74 L HA 0.532 4.872 4.340 0.000 0.000 0.286 74 L C -0.837 175.846 176.870 -0.311 0.000 1.023 74 L CA -0.518 54.119 54.840 -0.339 0.000 0.812 74 L CB 0.804 42.698 42.059 -0.275 0.000 1.223 74 L HN 0.606 nan 8.230 nan 0.000 0.421 75 I N 4.774 125.090 120.570 -0.423 0.000 2.389 75 I HA 0.238 4.408 4.170 0.000 0.000 0.288 75 I C -1.152 174.726 176.117 -0.398 0.000 0.999 75 I CA -0.504 60.621 61.300 -0.292 0.000 1.129 75 I CB 1.429 39.310 38.000 -0.197 0.000 1.288 75 I HN 0.566 nan 8.210 nan 0.000 0.444 76 W N 4.576 125.799 121.300 -0.127 0.000 2.433 76 W HA 0.330 4.990 4.660 -0.000 0.000 0.315 76 W C 0.026 176.529 176.519 -0.026 0.000 1.087 76 W CA -0.353 56.941 57.345 -0.085 0.000 1.205 76 W CB 0.919 30.331 29.460 -0.078 0.000 1.288 76 W HN 0.393 nan 8.180 nan 0.000 0.504 77 D N 1.493 122.012 120.400 0.198 0.000 2.316 77 D HA 0.326 4.966 4.640 0.000 0.000 0.245 77 D C 0.632 177.062 176.300 0.215 0.000 1.171 77 D CA 0.406 54.490 54.000 0.141 0.000 0.856 77 D CB 0.727 41.569 40.800 0.069 0.000 1.090 77 D HN 0.321 nan 8.370 nan 0.000 0.476 78 V N 3.489 123.498 119.914 0.158 0.000 0.421 78 V HA -0.330 3.790 4.120 0.000 0.000 0.092 78 V C 1.819 178.018 176.094 0.176 0.000 2.626 78 V CA 1.216 63.596 62.300 0.133 0.000 3.755 78 V CB -1.932 30.012 31.823 0.203 0.000 1.021 78 V HN 0.954 nan 8.190 nan 0.000 1.073 79 G N 0.062 109.073 108.800 0.351 0.000 2.234 79 G HA2 -0.405 3.555 3.960 0.000 0.000 0.260 79 G HA3 -0.405 3.555 3.960 0.000 0.000 0.260 79 G C 0.596 175.811 174.900 0.525 0.000 0.987 79 G CA 1.301 46.627 45.100 0.377 0.000 0.625 79 G HN 1.917 nan 8.290 nan 0.000 0.532 80 H N 1.142 120.481 119.070 0.447 0.000 2.489 80 H HA -0.079 4.477 4.556 0.000 0.000 0.295 80 H C 1.775 177.280 175.328 0.295 0.000 1.082 80 H CA 1.597 57.952 56.048 0.511 0.000 1.295 80 H CB -0.232 29.752 29.762 0.370 0.000 1.380 80 H HN 0.718 nan 8.280 nan 0.000 0.548 81 Q N -0.190 119.344 119.800 -0.443 0.000 2.241 81 Q HA 0.597 4.937 4.340 0.000 0.000 0.296 81 Q C 0.209 176.023 176.000 -0.309 0.000 0.889 81 Q CA 0.024 55.586 55.803 -0.402 0.000 1.089 81 Q CB 0.662 29.068 28.738 -0.554 0.000 1.195 81 Q HN 0.361 nan 8.270 nan 0.000 0.451 82 A N -0.072 122.656 122.820 -0.154 0.000 2.500 82 A HA 0.244 4.564 4.320 0.000 0.000 0.267 82 A C 0.245 177.781 177.584 -0.080 0.000 1.290 82 A CA -0.394 51.405 52.037 -0.398 0.000 0.928 82 A CB -0.190 18.584 19.000 -0.376 0.000 1.066 82 A HN 0.404 nan 8.150 nan 0.000 0.516 83 Y N 1.424 121.615 120.300 -0.182 0.000 2.114 83 Y HA -0.108 4.442 4.550 0.000 0.000 0.284 83 Y C -0.071 175.775 175.900 -0.091 0.000 1.143 83 Y CA 2.088 60.124 58.100 -0.106 0.000 1.135 83 Y CB -1.372 37.034 38.460 -0.090 0.000 0.980 83 Y HN 0.332 nan 8.280 nan 0.000 0.499 84 P HA -0.234 nan 4.420 nan 0.000 0.216 84 P C 1.169 178.492 177.300 0.038 0.000 1.150 84 P CA 2.328 65.458 63.100 0.051 0.000 0.837 84 P CB -0.156 31.573 31.700 0.049 0.000 0.786 85 H N 0.882 119.892 119.070 -0.101 0.000 2.353 85 H HA -0.048 4.508 4.556 0.000 0.000 0.300 85 H C 1.979 177.284 175.328 -0.038 0.000 1.090 85 H CA 1.994 58.042 56.048 -0.001 0.000 1.327 85 H CB -0.299 29.348 29.762 -0.192 0.000 1.383 85 H HN -0.000 nan 8.280 nan 0.000 0.508 86 K N -0.577 119.724 120.400 -0.164 0.000 2.155 86 K HA -0.053 4.267 4.320 0.000 0.000 0.203 86 K C 1.995 178.467 176.600 -0.214 0.000 1.052 86 K CA 1.114 57.271 56.287 -0.217 0.000 0.948 86 K CB 0.061 32.471 32.500 -0.149 0.000 0.728 86 K HN 0.203 nan 8.250 nan 0.000 0.448 87 I N 1.386 121.876 120.570 -0.133 0.000 2.113 87 I HA -0.267 3.903 4.170 0.000 0.000 0.238 87 I C 1.899 177.903 176.117 -0.188 0.000 1.070 87 I CA 1.468 62.709 61.300 -0.098 0.000 1.332 87 I CB -0.368 37.628 38.000 -0.005 0.000 1.044 87 I HN 0.069 nan 8.210 nan 0.000 0.402 88 L N -0.383 120.713 121.223 -0.213 0.000 2.551 88 L HA -0.135 4.205 4.340 0.000 0.000 0.230 88 L C 0.915 177.512 176.870 -0.456 0.000 1.163 88 L CA 0.537 55.213 54.840 -0.274 0.000 0.826 88 L CB -1.251 40.669 42.059 -0.232 0.000 0.943 88 L HN 0.265 nan 8.230 nan 0.000 0.452 106 P HA 0.002 nan 4.420 nan 0.000 0.220 106 P C -0.054 176.867 177.300 -0.631 0.000 1.152 106 P CA 1.061 63.807 63.100 -0.590 0.000 0.812 106 P CB 0.647 31.784 31.700 -0.939 0.000 0.792 107 F N 0.145 120.210 119.950 0.193 0.000 2.620 107 F HA 0.488 5.015 4.527 0.000 0.000 0.320 107 F C -2.252 173.663 175.800 0.193 0.000 1.069 107 F CA -3.276 54.841 58.000 0.197 0.000 0.953 107 F CB 0.712 39.862 39.000 0.251 0.000 1.322 107 F HN -0.364 nan 8.300 nan 0.000 0.479 108 P HA -0.134 nan 4.420 nan 0.000 0.261 108 P C -1.042 176.421 177.300 0.272 0.000 1.183 108 P CA 0.361 63.632 63.100 0.285 0.000 0.761 108 P CB 0.581 32.443 31.700 0.270 0.000 0.785 109 W N 6.158 127.439 121.300 -0.032 0.000 2.538 109 W HA 0.230 4.890 4.660 -0.000 0.000 0.322 109 W C 0.775 177.254 176.519 -0.066 0.000 1.028 109 W CA -0.870 56.366 57.345 -0.182 0.000 1.228 109 W CB 1.513 30.557 29.460 -0.693 0.000 1.356 109 W HN 0.450 nan 8.180 nan 0.000 0.452 110 R N 2.123 122.463 120.500 -0.266 0.000 2.117 110 R HA -0.163 4.177 4.340 0.000 0.000 0.243 110 R C 2.137 178.446 176.300 0.014 0.000 1.143 110 R CA 1.938 57.959 56.100 -0.131 0.000 0.968 110 R CB -0.443 29.716 30.300 -0.235 0.000 0.863 110 R HN 0.601 nan 8.270 nan 0.000 0.444 111 G N 0.384 109.238 108.800 0.090 0.000 2.650 111 G HA2 -0.222 3.738 3.960 0.000 0.000 0.214 111 G HA3 -0.222 3.738 3.960 0.000 0.000 0.214 111 G C 1.179 176.292 174.900 0.355 0.000 1.136 111 G CA 0.157 45.443 45.100 0.310 0.000 0.789 111 G HN 0.397 nan 8.290 nan 0.000 0.536 112 E N -0.573 119.878 120.200 0.417 0.000 2.057 112 E HA 0.095 4.445 4.350 0.000 0.000 0.190 112 E C 0.739 177.457 176.600 0.197 0.000 0.969 112 E CA 0.480 57.048 56.400 0.281 0.000 0.812 112 E CB 0.222 30.098 29.700 0.293 0.000 0.777 112 E HN 0.252 nan 8.360 nan 0.000 0.455 113 S N -1.101 114.723 115.700 0.207 0.000 2.595 113 S HA 0.106 4.576 4.470 0.000 0.000 0.281 113 S C 0.035 174.770 174.600 0.226 0.000 1.117 113 S CA -0.480 57.849 58.200 0.216 0.000 0.873 113 S CB 1.570 64.901 63.200 0.219 0.000 1.108 113 S HN 0.346 nan 8.310 nan 0.000 0.477 114 E N 1.393 121.739 120.200 0.243 0.000 2.502 114 E HA -0.008 4.342 4.350 0.000 0.000 0.194 114 E C 0.048 176.700 176.600 0.086 0.000 1.062 114 E CA 0.651 57.121 56.400 0.116 0.000 0.867 114 E CB -0.251 29.468 29.700 0.033 0.000 0.888 114 E HN 0.740 nan 8.360 nan 0.000 0.510 115 Y N 1.356 121.739 120.300 0.137 0.000 2.511 115 Y HA 0.119 4.669 4.550 0.000 0.000 0.279 115 Y C 0.214 176.329 175.900 0.359 0.000 1.157 115 Y CA 0.042 58.278 58.100 0.227 0.000 1.300 115 Y CB 0.438 38.984 38.460 0.144 0.000 1.052 115 Y HN 0.001 nan 8.280 nan 0.000 0.529 116 D N 0.243 120.877 120.400 0.390 0.000 2.499 116 D HA 0.148 4.788 4.640 0.000 0.000 0.225 116 D C 1.221 177.608 176.300 0.145 0.000 1.124 116 D CA 0.121 54.308 54.000 0.312 0.000 0.938 116 D CB 1.543 42.503 40.800 0.267 0.000 1.014 116 D HN 0.014 nan 8.370 nan 0.000 0.517 117 V N 1.359 121.338 119.914 0.107 0.000 2.287 117 V HA -0.132 3.988 4.120 0.000 0.000 0.248 117 V C 1.129 177.205 176.094 -0.031 0.000 1.053 117 V CA 1.114 63.420 62.300 0.011 0.000 1.027 117 V CB -0.051 31.754 31.823 -0.030 0.000 0.646 117 V HN 0.447 nan 8.190 nan 0.000 0.447 118 L N 0.203 121.416 121.223 -0.017 0.000 2.381 118 L HA 0.493 4.833 4.340 0.000 0.000 0.274 118 L C -0.233 176.603 176.870 -0.055 0.000 0.988 118 L CA 0.103 54.907 54.840 -0.059 0.000 0.824 118 L CB 1.673 43.701 42.059 -0.052 0.000 1.263 118 L HN 0.191 nan 8.230 nan 0.000 0.410 119 S N 4.158 119.759 115.700 -0.165 0.000 2.481 119 S HA 0.498 4.968 4.470 0.000 0.000 0.276 119 S C 0.001 174.546 174.600 -0.091 0.000 1.247 119 S CA -0.417 57.660 58.200 -0.203 0.000 1.053 119 S CB 0.087 62.934 63.200 -0.588 0.000 0.925 119 S HN 0.525 nan 8.310 nan 0.000 0.491 120 V N 2.638 122.580 119.914 0.046 0.000 3.240 120 V HA 1.069 5.189 4.120 0.000 0.000 0.306 120 V C 0.967 177.062 176.094 0.002 0.000 1.227 120 V CA 0.101 62.418 62.300 0.028 0.000 1.047 120 V CB 0.999 32.861 31.823 0.064 0.000 1.203 120 V HN 0.980 nan 8.190 nan 0.000 0.471 121 G N -1.433 107.278 108.800 -0.148 0.000 4.460 121 G HA2 0.065 4.025 3.960 0.000 0.000 0.182 121 G HA3 0.065 4.025 3.960 0.000 0.000 0.182 121 G C 0.039 174.964 174.900 0.041 0.000 1.512 121 G CA -0.036 44.901 45.100 -0.272 0.000 0.856 121 G HN 0.933 nan 8.290 nan 0.000 0.289 122 H N 1.763 120.806 119.070 -0.045 0.000 2.615 122 H HA 0.505 5.061 4.556 0.000 0.000 0.363 122 H C 0.816 176.136 175.328 -0.013 0.000 1.148 122 H CA 0.150 56.229 56.048 0.051 0.000 1.401 122 H CB 1.345 31.153 29.762 0.077 0.000 1.461 122 H HN 0.505 nan 8.280 nan 0.000 0.588 123 S N 0.535 116.272 115.700 0.062 0.000 2.681 123 S HA 0.142 4.612 4.470 0.000 0.000 0.270 123 S C 0.642 175.251 174.600 0.015 0.000 1.209 123 S CA -0.222 57.981 58.200 0.004 0.000 0.988 123 S CB 1.289 64.446 63.200 -0.071 0.000 1.006 123 S HN 0.831 nan 8.310 nan 0.000 0.558 124 S N -1.186 114.520 115.700 0.011 0.000 3.382 124 S HA -0.163 4.307 4.470 0.000 0.000 0.293 124 S C 0.846 175.457 174.600 0.019 0.000 1.262 124 S CA 1.175 59.383 58.200 0.014 0.000 0.969 124 S CB -2.681 60.525 63.200 0.010 0.000 1.136 124 S HN 0.865 nan 8.310 nan 0.000 0.635 125 T N 1.443 116.009 114.554 0.019 0.000 3.044 125 T HA 0.012 4.362 4.350 0.000 0.000 0.255 125 T C 2.157 176.852 174.700 -0.008 0.000 1.073 125 T CA 0.942 63.047 62.100 0.008 0.000 1.125 125 T CB -0.152 68.718 68.868 0.003 0.000 0.908 125 T HN 0.830 nan 8.240 nan 0.000 0.480 126 S N 2.992 118.684 115.700 -0.012 0.000 2.392 126 S HA -0.180 4.290 4.470 0.000 0.000 0.225 126 S C 1.975 176.547 174.600 -0.047 0.000 1.041 126 S CA 1.290 59.465 58.200 -0.042 0.000 1.100 126 S CB -1.100 62.063 63.200 -0.063 0.000 1.029 126 S HN 0.483 nan 8.310 nan 0.000 0.424 127 I N 1.773 122.320 120.570 -0.038 0.000 2.194 127 I HA -0.219 3.951 4.170 0.000 0.000 0.246 127 I C 3.031 179.158 176.117 0.018 0.000 1.093 127 I CA 1.580 62.873 61.300 -0.012 0.000 1.355 127 I CB -0.778 37.224 38.000 0.004 0.000 1.046 127 I HN 0.416 nan 8.210 nan 0.000 0.413 128 S N 0.384 116.095 115.700 0.017 0.000 2.351 128 S HA -0.194 4.276 4.470 0.000 0.000 0.220 128 S C 2.201 176.807 174.600 0.010 0.000 1.035 128 S CA 1.663 59.878 58.200 0.025 0.000 1.031 128 S CB -0.267 62.943 63.200 0.017 0.000 0.928 128 S HN 0.510 nan 8.310 nan 0.000 0.433 129 A N 0.624 123.435 122.820 -0.014 0.000 1.969 129 A HA 0.146 4.466 4.320 0.000 0.000 0.218 129 A C 2.280 179.841 177.584 -0.038 0.000 1.169 129 A CA 1.722 53.740 52.037 -0.031 0.000 0.635 129 A CB -1.432 17.539 19.000 -0.048 0.000 0.810 129 A HN 0.617 nan 8.150 nan 0.000 0.445 130 G N 0.771 109.546 108.800 -0.042 0.000 2.422 130 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 130 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 130 G C 1.533 176.409 174.900 -0.040 0.000 1.146 130 G CA 1.208 46.273 45.100 -0.059 0.000 0.769 130 G HN 0.875 nan 8.290 nan 0.000 0.547 131 I N -0.843 119.725 120.570 -0.004 0.000 2.617 131 I HA 0.196 4.366 4.170 0.000 0.000 0.256 131 I C 2.427 178.537 176.117 -0.011 0.000 1.167 131 I CA 1.293 62.591 61.300 -0.003 0.000 1.469 131 I CB -0.332 37.685 38.000 0.030 0.000 1.098 131 I HN 0.038 nan 8.210 nan 0.000 0.436 132 G N 1.893 110.692 108.800 -0.001 0.000 2.408 132 G HA2 -0.119 3.841 3.960 0.000 0.000 0.217 132 G HA3 -0.119 3.841 3.960 0.000 0.000 0.217 132 G C 1.642 176.522 174.900 -0.034 0.000 1.150 132 G CA 1.000 46.096 45.100 -0.007 0.000 0.776 132 G HN 0.490 nan 8.290 nan 0.000 0.542 133 I N 1.129 121.667 120.570 -0.052 0.000 2.439 133 I HA -0.055 4.115 4.170 0.000 0.000 0.251 133 I C 3.176 179.243 176.117 -0.083 0.000 1.139 133 I CA 0.724 61.979 61.300 -0.075 0.000 1.438 133 I CB -0.064 37.879 38.000 -0.094 0.000 1.085 133 I HN 0.236 nan 8.210 nan 0.000 0.427 134 A N 0.419 123.194 122.820 -0.076 0.000 1.930 134 A HA -0.101 4.219 4.320 0.000 0.000 0.217 134 A C 2.400 179.943 177.584 -0.069 0.000 1.175 134 A CA 1.278 53.268 52.037 -0.079 0.000 0.627 134 A CB -0.731 18.224 19.000 -0.075 0.000 0.815 134 A HN 0.218 nan 8.150 nan 0.000 0.443 135 V N -0.169 119.711 119.914 -0.057 0.000 2.358 135 V HA -0.203 3.917 4.120 0.000 0.000 0.246 135 V C 3.035 179.103 176.094 -0.044 0.000 1.047 135 V CA 1.771 64.042 62.300 -0.049 0.000 1.035 135 V CB -1.115 30.688 31.823 -0.033 0.000 0.658 135 V HN 0.600 nan 8.190 nan 0.000 0.452 136 A N 0.191 122.983 122.820 -0.046 0.000 1.877 136 A HA -0.134 4.186 4.320 0.000 0.000 0.216 136 A C 2.430 179.982 177.584 -0.054 0.000 1.186 136 A CA 2.102 54.112 52.037 -0.046 0.000 0.620 136 A CB -0.857 18.112 19.000 -0.052 0.000 0.822 136 A HN 0.566 nan 8.150 nan 0.000 0.443 137 A N -0.592 122.184 122.820 -0.074 0.000 1.972 137 A HA -0.174 4.146 4.320 0.000 0.000 0.219 137 A C 1.957 179.509 177.584 -0.054 0.000 1.169 137 A CA 1.924 53.910 52.037 -0.085 0.000 0.635 137 A CB -0.489 18.439 19.000 -0.120 0.000 0.810 137 A HN 0.666 nan 8.150 nan 0.000 0.446 138 E N -0.078 120.093 120.200 -0.049 0.000 2.051 138 E HA -0.175 4.175 4.350 0.000 0.000 0.192 138 E C 1.934 178.519 176.600 -0.025 0.000 0.991 138 E CA 1.540 57.918 56.400 -0.037 0.000 0.799 138 E CB -0.059 29.615 29.700 -0.044 0.000 0.748 138 E HN 0.624 nan 8.360 nan 0.000 0.449 139 K N 0.209 120.594 120.400 -0.026 0.000 2.217 139 K HA -0.130 4.190 4.320 0.000 0.000 0.202 139 K C 2.125 178.719 176.600 -0.010 0.000 1.051 139 K CA 1.044 57.321 56.287 -0.017 0.000 0.952 139 K CB -0.013 32.476 32.500 -0.018 0.000 0.736 139 K HN 0.192 nan 8.250 nan 0.000 0.453 140 E N 0.718 120.910 120.200 -0.012 0.000 2.110 140 E HA -0.174 4.176 4.350 0.000 0.000 0.193 140 E C 0.931 177.541 176.600 0.016 0.000 0.988 140 E CA 1.144 57.545 56.400 0.001 0.000 0.804 140 E CB -0.076 29.621 29.700 -0.006 0.000 0.745 140 E HN 0.363 nan 8.360 nan 0.000 0.458 141 G N 1.208 110.016 108.800 0.014 0.000 2.160 141 G HA2 -0.312 3.648 3.960 0.000 0.000 0.251 141 G HA3 -0.312 3.648 3.960 0.000 0.000 0.251 141 G C 0.549 175.480 174.900 0.050 0.000 1.008 141 G CA 0.670 45.785 45.100 0.024 0.000 0.724 141 G HN 0.336 nan 8.290 nan 0.000 0.514 142 K N -0.270 120.182 120.400 0.086 0.000 2.498 142 K HA 0.240 4.560 4.320 0.000 0.000 0.207 142 K C 1.181 177.920 176.600 0.231 0.000 1.033 142 K CA 0.062 56.448 56.287 0.165 0.000 1.138 142 K CB 0.151 32.810 32.500 0.266 0.000 0.860 142 K HN 0.273 nan 8.250 nan 0.000 0.490 143 N N 1.828 120.606 118.700 0.130 0.000 2.713 143 N HA -0.225 4.516 4.740 0.000 0.000 0.251 143 N C -0.537 175.060 175.510 0.146 0.000 1.117 143 N CA 0.469 53.592 53.050 0.121 0.000 0.770 143 N CB -0.788 37.772 38.487 0.121 0.000 1.137 143 N HN 0.257 nan 8.380 nan 0.000 0.566 144 R N 0.985 121.508 120.500 0.038 0.000 2.522 144 R HA 0.077 4.417 4.340 0.000 0.000 0.284 144 R C -0.124 176.088 176.300 -0.146 0.000 1.032 144 R CA 0.012 55.946 56.100 -0.276 0.000 1.049 144 R CB 0.383 30.293 30.300 -0.650 0.000 0.956 144 R HN 0.086 nan 8.270 nan 0.000 0.422 145 R N 2.190 122.635 120.500 -0.092 0.000 2.532 145 R HA 0.321 4.661 4.340 0.000 0.000 0.272 145 R C -0.549 175.676 176.300 -0.126 0.000 1.032 145 R CA -0.403 55.684 56.100 -0.020 0.000 1.089 145 R CB 1.907 32.315 30.300 0.181 0.000 1.098 145 R HN 0.602 nan 8.270 nan 0.000 0.526 146 T N 0.703 115.177 114.554 -0.133 0.000 2.879 146 T HA 0.367 4.717 4.350 0.000 0.000 0.290 146 T C -1.058 173.490 174.700 -0.253 0.000 0.993 146 T CA -0.613 61.367 62.100 -0.200 0.000 0.975 146 T CB 1.766 70.544 68.868 -0.149 0.000 0.981 146 T HN 0.322 nan 8.240 nan 0.000 0.439 147 V N 3.149 122.840 119.914 -0.372 0.000 2.623 147 V HA 0.665 4.785 4.120 0.000 0.000 0.304 147 V C -1.226 174.617 176.094 -0.419 0.000 1.054 147 V CA -0.536 61.510 62.300 -0.423 0.000 0.882 147 V CB 0.921 32.337 31.823 -0.677 0.000 1.002 147 V HN 1.109 nan 8.190 nan 0.000 0.424 148 C N 5.858 124.944 119.300 -0.356 0.000 2.417 148 C HA 0.783 5.243 4.460 0.000 0.000 0.324 148 C C -0.068 174.670 174.990 -0.421 0.000 1.240 148 C CA -0.825 57.978 59.018 -0.359 0.000 1.632 148 C CB 1.097 28.698 27.740 -0.230 0.000 2.241 148 C HN 0.721 nan 8.230 nan 0.000 0.499 149 V N 4.588 124.208 119.914 -0.491 0.000 2.384 149 V HA 0.551 4.671 4.120 0.000 0.000 0.287 149 V C -0.222 175.740 176.094 -0.221 0.000 1.020 149 V CA -0.236 61.795 62.300 -0.449 0.000 0.850 149 V CB 1.331 32.701 31.823 -0.754 0.000 0.987 149 V HN 0.838 nan 8.190 nan 0.000 0.436 150 I N 3.014 123.473 120.570 -0.185 0.000 2.647 150 I HA 0.833 5.003 4.170 0.000 0.000 0.295 150 I C 0.614 176.704 176.117 -0.045 0.000 1.078 150 I CA -0.353 60.898 61.300 -0.082 0.000 1.048 150 I CB 2.078 40.012 38.000 -0.110 0.000 1.239 150 I HN 0.711 nan 8.210 nan 0.000 0.421 151 G N 3.625 112.448 108.800 0.039 0.000 2.528 151 G HA2 0.139 4.099 3.960 0.000 0.000 0.289 151 G HA3 0.139 4.099 3.960 0.000 0.000 0.289 151 G C 0.566 175.487 174.900 0.035 0.000 1.192 151 G CA -0.073 45.063 45.100 0.060 0.000 0.921 151 G HN 0.788 nan 8.290 nan 0.000 0.512 152 D N -0.143 120.286 120.400 0.049 0.000 2.263 152 D HA -0.097 4.543 4.640 0.000 0.000 0.208 152 D C 1.983 178.311 176.300 0.047 0.000 0.971 152 D CA 1.113 55.146 54.000 0.055 0.000 0.867 152 D CB -0.352 40.493 40.800 0.076 0.000 0.929 152 D HN 0.458 nan 8.370 nan 0.000 0.492 153 G N 1.052 109.873 108.800 0.036 0.000 2.396 153 G HA2 -0.011 3.949 3.960 0.000 0.000 0.214 153 G HA3 -0.011 3.949 3.960 0.000 0.000 0.214 153 G C 1.825 176.719 174.900 -0.009 0.000 1.166 153 G CA 0.916 46.020 45.100 0.006 0.000 0.793 153 G HN 0.444 nan 8.290 nan 0.000 0.533 154 A N 1.268 124.088 122.820 0.001 0.000 2.067 154 A HA 0.058 4.378 4.320 0.000 0.000 0.219 154 A C 2.256 179.848 177.584 0.014 0.000 1.158 154 A CA 1.216 53.250 52.037 -0.005 0.000 0.661 154 A CB -0.502 18.504 19.000 0.009 0.000 0.801 154 A HN 0.706 nan 8.150 nan 0.000 0.452 155 I N -2.113 118.479 120.570 0.037 0.000 3.646 155 I HA 0.011 4.181 4.170 0.000 0.000 0.301 155 I C 1.566 177.722 176.117 0.064 0.000 1.276 155 I CA 1.281 62.628 61.300 0.078 0.000 1.254 155 I CB -0.627 37.461 38.000 0.147 0.000 1.020 155 I HN 0.236 nan 8.210 nan 0.000 0.473 156 T N -1.575 112.990 114.554 0.019 0.000 3.060 156 T HA 0.451 4.801 4.350 0.000 0.000 0.249 156 T C 0.967 175.650 174.700 -0.028 0.000 1.079 156 T CA 0.160 62.250 62.100 -0.017 0.000 1.013 156 T CB -0.095 68.752 68.868 -0.035 0.000 0.975 156 T HN 0.356 nan 8.240 nan 0.000 0.518 157 A N 1.265 124.081 122.820 -0.007 0.000 2.407 157 A HA 0.674 4.994 4.320 0.000 0.000 0.248 157 A C 1.093 178.699 177.584 0.037 0.000 1.082 157 A CA -0.206 51.829 52.037 -0.003 0.000 0.785 157 A CB -0.251 18.744 19.000 -0.008 0.000 1.020 157 A HN 0.530 nan 8.150 nan 0.000 0.489 161 F N 2.318 122.284 119.950 0.026 0.000 2.102 161 F HA -0.048 4.479 4.527 0.000 0.000 0.298 161 F C 1.969 177.796 175.800 0.045 0.000 1.105 161 F CA 2.639 60.655 58.000 0.026 0.000 1.239 161 F CB -0.166 38.834 39.000 -0.000 0.000 0.991 161 F HN 0.379 nan 8.300 nan 0.000 0.474 162 E N 0.920 121.112 120.200 -0.014 0.000 2.110 162 E HA -0.059 4.291 4.350 0.000 0.000 0.193 162 E C 1.453 178.026 176.600 -0.045 0.000 0.988 162 E CA 0.576 56.907 56.400 -0.116 0.000 0.804 162 E CB -0.482 29.214 29.700 -0.008 0.000 0.745 162 E HN 0.429 nan 8.360 nan 0.000 0.458 166 H N 1.330 120.368 119.070 -0.053 0.000 2.353 166 H HA 0.040 4.596 4.556 0.000 0.000 0.300 166 H C 1.660 176.979 175.328 -0.015 0.000 1.090 166 H CA 1.863 57.889 56.048 -0.036 0.000 1.327 166 H CB 0.420 30.162 29.762 -0.032 0.000 1.383 166 H HN 0.286 nan 8.280 nan 0.000 0.508 167 A N 0.517 123.295 122.820 -0.071 0.000 1.902 167 A HA -0.093 4.227 4.320 0.000 0.000 0.217 167 A C 2.666 180.119 177.584 -0.219 0.000 1.181 167 A CA 1.380 53.318 52.037 -0.165 0.000 0.623 167 A CB -1.188 17.830 19.000 0.029 0.000 0.818 167 A HN 0.576 nan 8.150 nan 0.000 0.443 168 G N -0.792 107.955 108.800 -0.087 0.000 2.498 168 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 168 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 168 G C 1.156 175.992 174.900 -0.107 0.000 1.119 168 G CA 1.398 46.434 45.100 -0.106 0.000 0.766 168 G HN 0.617 nan 8.290 nan 0.000 0.552 169 D N 0.414 120.746 120.400 -0.112 0.000 2.320 169 D HA -0.017 4.623 4.640 0.000 0.000 0.228 169 D C 2.544 178.764 176.300 -0.133 0.000 0.978 169 D CA 0.639 54.582 54.000 -0.094 0.000 0.905 169 D CB -0.159 40.615 40.800 -0.043 0.000 1.051 169 D HN 0.297 nan 8.370 nan 0.000 0.471 170 I N -2.034 118.404 120.570 -0.221 0.000 3.111 170 I HA 0.137 4.307 4.170 0.000 0.000 0.272 170 I C -0.172 175.836 176.117 -0.181 0.000 1.268 170 I CA 0.137 61.317 61.300 -0.201 0.000 1.467 170 I CB -0.235 37.599 38.000 -0.276 0.000 1.087 170 I HN -0.070 nan 8.210 nan 0.000 0.467 171 R N 0.709 121.082 120.500 -0.211 0.000 3.127 171 R HA -0.114 4.226 4.340 0.000 0.000 0.247 171 R C -2.325 173.867 176.300 -0.179 0.000 0.896 171 R CA 0.235 56.210 56.100 -0.207 0.000 0.624 171 R CB -2.061 28.144 30.300 -0.157 0.000 1.154 171 R HN 0.436 nan 8.270 nan 0.000 0.474 172 P HA 0.229 nan 4.420 nan 0.000 0.279 172 P C -0.159 177.062 177.300 -0.132 0.000 1.252 172 P CA -0.344 62.673 63.100 -0.139 0.000 0.811 172 P CB 0.858 32.481 31.700 -0.128 0.000 1.035 176 V N 6.190 126.038 119.914 -0.110 0.000 2.417 176 V HA 0.572 4.692 4.120 0.000 0.000 0.291 176 V C 0.038 175.756 176.094 -0.627 0.000 1.024 176 V CA -0.278 61.823 62.300 -0.332 0.000 0.861 176 V CB 1.634 33.253 31.823 -0.340 0.000 0.985 176 V HN 0.614 nan 8.190 nan 0.000 0.436 177 I N 5.826 126.054 120.570 -0.570 0.000 2.362 177 I HA 0.353 4.523 4.170 0.000 0.000 0.289 177 I C -0.608 175.157 176.117 -0.586 0.000 0.994 177 I CA -0.694 60.266 61.300 -0.566 0.000 1.158 177 I CB 1.736 39.511 38.000 -0.375 0.000 1.315 177 I HN 0.414 nan 8.210 nan 0.000 0.451 178 L N 7.367 128.171 121.223 -0.700 0.000 2.261 178 L HA 0.357 4.697 4.340 0.000 0.000 0.289 178 L C -0.058 176.697 176.870 -0.192 0.000 1.059 178 L CA 0.022 54.575 54.840 -0.478 0.000 0.816 178 L CB 0.547 42.265 42.059 -0.568 0.000 1.191 178 L HN 0.499 nan 8.230 nan 0.000 0.431 179 N N 3.201 121.838 118.700 -0.106 0.000 2.868 179 N HA 0.076 4.816 4.740 0.000 0.000 0.252 179 N C -0.889 174.649 175.510 0.046 0.000 1.130 179 N CA -0.232 52.812 53.050 -0.009 0.000 1.026 179 N CB 0.015 38.519 38.487 0.028 0.000 1.335 179 N HN 0.543 nan 8.380 nan 0.000 0.516 180 D N 2.081 122.543 120.400 0.103 0.000 2.352 180 D HA 0.073 4.713 4.640 0.000 0.000 0.245 180 D C -0.473 175.904 176.300 0.128 0.000 1.224 180 D CA -0.071 54.023 54.000 0.158 0.000 0.879 180 D CB 0.056 41.081 40.800 0.374 0.000 1.057 180 D HN 0.685 nan 8.370 nan 0.000 0.491 243 F N 1.244 121.021 119.950 -0.289 0.000 2.259 243 F HA 0.113 4.640 4.527 0.000 0.000 0.298 243 F C 2.440 178.168 175.800 -0.121 0.000 1.088 243 F CA 1.353 59.134 58.000 -0.365 0.000 1.358 243 F CB -0.528 37.897 39.000 -0.957 0.000 1.040 243 F HN 0.238 nan 8.300 nan 0.000 0.505 244 E N 0.706 120.928 120.200 0.038 0.000 2.150 244 E HA -0.209 4.141 4.350 0.000 0.000 0.193 244 E C 1.939 178.566 176.600 0.046 0.000 0.985 244 E CA 1.102 57.552 56.400 0.084 0.000 0.814 244 E CB -0.104 29.607 29.700 0.019 0.000 0.752 244 E HN 0.229 nan 8.360 nan 0.000 0.466 245 E N -0.778 119.407 120.200 -0.024 0.000 2.208 245 E HA -0.056 4.294 4.350 0.000 0.000 0.193 245 E C 1.222 177.838 176.600 0.025 0.000 0.988 245 E CA 0.451 56.840 56.400 -0.017 0.000 0.828 245 E CB -0.029 29.635 29.700 -0.061 0.000 0.763 245 E HN 0.213 nan 8.360 nan 0.000 0.478 246 L N -1.340 119.918 121.223 0.059 0.000 2.492 246 L HA 0.243 4.583 4.340 0.000 0.000 0.223 246 L C 1.625 178.598 176.870 0.172 0.000 1.132 246 L CA 1.349 56.252 54.840 0.105 0.000 0.850 246 L CB 0.016 42.150 42.059 0.125 0.000 0.966 246 L HN 0.319 nan 8.230 nan 0.000 0.454 247 G N -2.884 106.030 108.800 0.190 0.000 2.227 247 G HA2 -0.209 3.751 3.960 0.000 0.000 0.168 247 G HA3 -0.209 3.751 3.960 0.000 0.000 0.168 247 G C 0.175 175.150 174.900 0.125 0.000 1.006 247 G CA -0.639 44.537 45.100 0.127 0.000 0.684 247 G HN 0.069 nan 8.290 nan 0.000 0.489 248 F N 1.579 121.570 119.950 0.068 0.000 2.377 248 F HA 0.496 5.023 4.527 -0.000 0.000 0.328 248 F C 0.740 176.614 175.800 0.123 0.000 1.094 248 F CA -1.197 56.869 58.000 0.110 0.000 1.093 248 F CB 1.085 40.196 39.000 0.185 0.000 1.214 248 F HN 0.028 nan 8.300 nan 0.000 0.518 249 N N 2.449 121.316 118.700 0.278 0.000 2.406 249 N HA 0.018 4.758 4.740 0.000 0.000 0.251 249 N C -1.386 174.321 175.510 0.328 0.000 1.069 249 N CA -0.243 52.944 53.050 0.227 0.000 0.947 249 N CB 0.368 38.932 38.487 0.128 0.000 1.111 249 N HN 0.593 nan 8.380 nan 0.000 0.497 250 Y N 5.850 126.262 120.300 0.187 0.000 2.304 250 Y HA 0.361 4.911 4.550 0.000 0.000 0.328 250 Y C -0.547 175.462 175.900 0.182 0.000 1.123 250 Y CA -0.332 57.892 58.100 0.207 0.000 1.218 250 Y CB 0.543 39.091 38.460 0.146 0.000 1.207 250 Y HN 0.350 nan 8.280 nan 0.000 0.495 251 I N 5.904 126.293 120.570 -0.302 0.000 2.498 251 I HA 0.653 4.823 4.170 0.000 0.000 0.290 251 I C 0.407 176.270 176.117 -0.424 0.000 1.032 251 I CA -0.145 61.032 61.300 -0.204 0.000 1.073 251 I CB 1.008 38.963 38.000 -0.076 0.000 1.251 251 I HN 0.899 nan 8.210 nan 0.000 0.426 252 G N 7.669 116.382 108.800 -0.144 0.000 2.352 252 G HA2 -0.017 3.943 3.960 0.000 0.000 0.324 252 G HA3 -0.017 3.943 3.960 0.000 0.000 0.324 252 G C -3.061 171.919 174.900 0.133 0.000 1.249 252 G CA -0.868 44.186 45.100 -0.076 0.000 1.053 252 G HN 0.489 nan 8.290 nan 0.000 0.492 253 P HA 0.552 nan 4.420 nan 0.000 0.272 253 P C -0.010 177.238 177.300 -0.087 0.000 1.240 253 P CA 0.378 63.394 63.100 -0.140 0.000 0.791 253 P CB 1.386 32.907 31.700 -0.299 0.000 0.978 254 V N -2.888 116.965 119.914 -0.101 0.000 3.130 254 V HA 0.467 4.587 4.120 0.000 0.000 0.310 254 V C -0.521 175.537 176.094 -0.060 0.000 1.158 254 V CA -1.089 61.176 62.300 -0.059 0.000 1.029 254 V CB 1.848 33.644 31.823 -0.046 0.000 1.057 254 V HN 0.436 nan 8.190 nan 0.000 0.436 255 D N 1.836 122.215 120.400 -0.035 0.000 2.358 255 D HA 0.312 4.952 4.640 0.000 0.000 0.258 255 D C 1.223 177.484 176.300 -0.066 0.000 1.223 255 D CA 0.986 54.968 54.000 -0.031 0.000 0.886 255 D CB 1.485 42.291 40.800 0.009 0.000 1.120 255 D HN 0.937 nan 8.370 nan 0.000 0.482 256 G N 3.057 111.764 108.800 -0.155 0.000 2.650 256 G HA2 -0.152 3.808 3.960 0.000 0.000 0.214 256 G HA3 -0.152 3.808 3.960 0.000 0.000 0.214 256 G C 0.938 175.658 174.900 -0.300 0.000 1.136 256 G CA 0.187 45.143 45.100 -0.240 0.000 0.789 256 G HN 0.601 nan 8.290 nan 0.000 0.536 257 H N -0.121 118.967 119.070 0.030 0.000 2.505 257 H HA 0.142 4.698 4.556 0.000 0.000 0.289 257 H C -0.428 174.914 175.328 0.024 0.000 1.052 257 H CA -0.266 55.800 56.048 0.030 0.000 1.156 257 H CB 0.863 30.641 29.762 0.027 0.000 1.507 257 H HN 0.218 nan 8.280 nan 0.000 0.548 258 D N 1.641 122.093 120.400 0.086 0.000 2.493 258 D HA 0.084 4.724 4.640 0.000 0.000 0.235 258 D C 1.469 177.795 176.300 0.043 0.000 1.117 258 D CA -0.290 53.746 54.000 0.060 0.000 0.930 258 D CB 0.799 41.623 40.800 0.040 0.000 1.010 258 D HN -0.116 nan 8.370 nan 0.000 0.514 259 V N 3.757 123.698 119.914 0.045 0.000 2.233 259 V HA -0.329 3.791 4.120 0.000 0.000 0.252 259 V C 2.590 178.692 176.094 0.014 0.000 1.063 259 V CA 1.580 63.897 62.300 0.029 0.000 1.032 259 V CB -0.759 31.068 31.823 0.007 0.000 0.645 259 V HN 0.566 nan 8.190 nan 0.000 0.446 260 L N 0.486 121.712 121.223 0.004 0.000 2.201 260 L HA -0.020 4.320 4.340 0.000 0.000 0.212 260 L C 2.641 179.524 176.870 0.020 0.000 1.105 260 L CA 1.346 56.190 54.840 0.006 0.000 0.775 260 L CB -1.092 40.968 42.059 0.001 0.000 0.913 260 L HN 0.508 nan 8.230 nan 0.000 0.440 261 G N 0.224 109.036 108.800 0.020 0.000 2.404 261 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 261 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 261 G C 1.489 176.399 174.900 0.018 0.000 1.174 261 G CA 0.224 45.334 45.100 0.018 0.000 0.780 261 G HN 0.072 nan 8.290 nan 0.000 0.537 262 L N 0.783 122.019 121.223 0.021 0.000 2.046 262 L HA 0.058 4.398 4.340 0.000 0.000 0.208 262 L C 2.903 179.796 176.870 0.037 0.000 1.077 262 L CA 0.923 55.776 54.840 0.022 0.000 0.747 262 L CB -1.251 40.825 42.059 0.028 0.000 0.896 262 L HN 0.237 nan 8.230 nan 0.000 0.432 263 I N -0.406 120.197 120.570 0.054 0.000 2.127 263 I HA -0.357 3.813 4.170 0.000 0.000 0.241 263 I C 2.427 178.573 176.117 0.048 0.000 1.075 263 I CA 1.721 63.069 61.300 0.080 0.000 1.334 263 I CB -0.552 37.519 38.000 0.118 0.000 1.040 263 I HN 0.266 nan 8.210 nan 0.000 0.405 264 T N 0.117 114.694 114.554 0.038 0.000 2.665 264 T HA -0.207 4.143 4.350 0.000 0.000 0.268 264 T C 1.854 176.560 174.700 0.009 0.000 1.035 264 T CA 2.219 64.333 62.100 0.023 0.000 1.151 264 T CB -0.450 68.430 68.868 0.020 0.000 0.862 264 T HN 0.412 nan 8.240 nan 0.000 0.438 265 T N 2.383 116.942 114.554 0.008 0.000 2.708 265 T HA 0.046 4.396 4.350 0.000 0.000 0.266 265 T C 2.031 176.728 174.700 -0.005 0.000 1.037 265 T CA 0.878 62.978 62.100 0.000 0.000 1.146 265 T CB -0.501 68.365 68.868 -0.005 0.000 0.865 265 T HN 0.248 nan 8.240 nan 0.000 0.435 266 L N 0.665 121.887 121.223 -0.002 0.000 2.042 266 L HA -0.138 4.202 4.340 0.000 0.000 0.210 266 L C 2.734 179.565 176.870 -0.064 0.000 1.076 266 L CA 1.481 56.313 54.840 -0.013 0.000 0.749 266 L CB -0.491 41.571 42.059 0.004 0.000 0.893 266 L HN 0.214 nan 8.230 nan 0.000 0.432 267 K N -0.144 120.221 120.400 -0.059 0.000 2.097 267 K HA -0.101 4.219 4.320 0.000 0.000 0.206 267 K C 0.930 177.502 176.600 -0.048 0.000 1.049 267 K CA 0.548 56.791 56.287 -0.072 0.000 0.933 267 K CB 0.150 32.625 32.500 -0.043 0.000 0.717 267 K HN 0.277 nan 8.250 nan 0.000 0.442 271 D N 1.700 122.089 120.400 -0.017 0.000 2.342 271 D HA 0.234 4.874 4.640 0.000 0.000 0.221 271 D C 0.012 176.308 176.300 -0.007 0.000 1.101 271 D CA 0.156 54.150 54.000 -0.011 0.000 0.837 271 D CB 0.343 41.136 40.800 -0.011 0.000 0.938 271 D HN 0.213 nan 8.370 nan 0.000 0.508 272 L N 1.264 122.486 121.223 -0.003 0.000 2.367 272 L HA 0.126 4.466 4.340 0.000 0.000 0.275 272 L C 0.920 177.785 176.870 -0.008 0.000 1.129 272 L CA -0.147 54.693 54.840 -0.001 0.000 0.839 272 L CB 0.596 42.660 42.059 0.008 0.000 1.133 272 L HN -0.304 nan 8.230 nan 0.000 0.453 273 K N 2.103 122.493 120.400 -0.016 0.000 2.109 273 K HA 0.644 4.964 4.320 0.000 0.000 0.243 273 K C 0.446 177.016 176.600 -0.049 0.000 1.006 273 K CA -0.007 56.262 56.287 -0.030 0.000 0.917 273 K CB 1.050 33.532 32.500 -0.030 0.000 1.081 273 K HN 0.763 nan 8.250 nan 0.000 0.468 274 G N 1.408 110.163 108.800 -0.075 0.000 2.804 274 G HA2 -0.185 3.775 3.960 0.000 0.000 0.230 274 G HA3 -0.185 3.775 3.960 0.000 0.000 0.230 274 G C -2.527 172.275 174.900 -0.164 0.000 1.386 274 G CA -0.830 44.196 45.100 -0.124 0.000 0.875 274 G HN 0.470 nan 8.290 nan 0.000 0.557 275 P HA 0.217 nan 4.420 nan 0.000 0.276 275 P C -0.651 176.511 177.300 -0.230 0.000 1.264 275 P CA 0.334 63.134 63.100 -0.501 0.000 0.769 275 P CB 1.061 31.997 31.700 -1.274 0.000 0.840 276 Q N 2.668 122.500 119.800 0.053 0.000 2.274 276 Q HA 0.475 4.815 4.340 0.000 0.000 0.260 276 Q C -1.057 175.184 176.000 0.402 0.000 0.974 276 Q CA -0.540 55.386 55.803 0.206 0.000 0.876 276 Q CB 2.022 30.813 28.738 0.089 0.000 1.297 276 Q HN 0.453 nan 8.270 nan 0.000 0.446 277 F N 2.747 122.808 119.950 0.185 0.000 2.499 277 F HA 0.387 4.914 4.527 0.000 0.000 0.333 277 F C -1.553 174.143 175.800 -0.173 0.000 1.138 277 F CA -1.136 56.868 58.000 0.006 0.000 0.945 277 F CB 0.967 39.966 39.000 -0.002 0.000 1.181 277 F HN 0.372 nan 8.300 nan 0.000 0.435 278 L N 7.072 128.100 121.223 -0.326 0.000 2.280 278 L HA 0.397 4.737 4.340 0.000 0.000 0.287 278 L C -1.123 175.567 176.870 -0.300 0.000 1.023 278 L CA -0.292 54.398 54.840 -0.250 0.000 0.819 278 L CB 0.726 42.673 42.059 -0.188 0.000 1.212 278 L HN 0.696 nan 8.230 nan 0.000 0.420 279 H N 6.044 124.941 119.070 -0.288 0.000 2.640 279 H HA 0.525 5.081 4.556 0.000 0.000 0.297 279 H C -0.240 175.023 175.328 -0.108 0.000 1.073 279 H CA -0.784 55.175 56.048 -0.148 0.000 1.305 279 H CB 0.799 30.568 29.762 0.011 0.000 1.404 279 H HN 0.763 nan 8.280 nan 0.000 0.459 319 P HA 0.487 nan 4.420 nan 0.000 0.271 319 P C -0.932 176.282 177.300 -0.144 0.000 1.218 319 P CA -0.322 62.724 63.100 -0.090 0.000 0.780 319 P CB 0.919 32.560 31.700 -0.097 0.000 0.901 320 S N 1.095 116.744 115.700 -0.084 0.000 2.578 320 S HA 0.254 4.724 4.470 0.000 0.000 0.283 320 S C 0.674 175.227 174.600 -0.079 0.000 1.195 320 S CA -0.418 57.743 58.200 -0.066 0.000 1.050 320 S CB 0.379 63.606 63.200 0.046 0.000 1.012 320 S HN 0.308 nan 8.310 nan 0.000 0.511 321 Y N 2.059 122.367 120.300 0.013 0.000 2.193 321 Y HA -0.159 4.391 4.550 0.000 0.000 0.285 321 Y C 3.000 178.867 175.900 -0.056 0.000 1.166 321 Y CA 1.976 60.023 58.100 -0.088 0.000 1.181 321 Y CB -0.902 37.510 38.460 -0.080 0.000 0.976 321 Y HN 0.704 nan 8.280 nan 0.000 0.520 322 S N -0.360 115.498 115.700 0.264 0.000 2.400 322 S HA -0.252 4.218 4.470 0.000 0.000 0.232 322 S C 2.000 176.765 174.600 0.275 0.000 1.025 322 S CA 1.711 60.108 58.200 0.328 0.000 0.993 322 S CB -0.271 63.112 63.200 0.305 0.000 0.808 322 S HN 0.318 nan 8.310 nan 0.000 0.478 323 K N 2.317 122.813 120.400 0.160 0.000 2.031 323 K HA 0.027 4.347 4.320 0.000 0.000 0.205 323 K C 1.916 178.572 176.600 0.094 0.000 1.049 323 K CA 1.304 57.657 56.287 0.111 0.000 0.939 323 K CB -0.650 31.883 32.500 0.056 0.000 0.717 323 K HN 0.544 nan 8.250 nan 0.000 0.438 324 I N -1.536 119.070 120.570 0.060 0.000 2.394 324 I HA -0.073 4.097 4.170 0.000 0.000 0.251 324 I C 2.133 178.336 176.117 0.142 0.000 1.136 324 I CA 1.138 62.473 61.300 0.059 0.000 1.425 324 I CB -0.508 37.489 38.000 -0.006 0.000 1.079 324 I HN 0.040 nan 8.210 nan 0.000 0.425 325 F N 2.933 122.883 119.950 0.000 0.000 2.102 325 F HA 0.044 4.571 4.527 0.000 0.000 0.298 325 F C 2.336 178.244 175.800 0.179 0.000 1.105 325 F CA 1.630 59.674 58.000 0.073 0.000 1.239 325 F CB -1.029 37.999 39.000 0.048 0.000 0.991 325 F HN 0.079 nan 8.300 nan 0.000 0.474 326 G N -0.157 108.609 108.800 -0.056 0.000 2.418 326 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 326 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 326 G C 1.376 176.217 174.900 -0.098 0.000 1.158 326 G CA 1.042 46.044 45.100 -0.164 0.000 0.771 326 G HN 0.363 nan 8.290 nan 0.000 0.545 327 D N -0.324 120.079 120.400 0.006 0.000 2.117 327 D HA -0.101 4.539 4.640 0.000 0.000 0.198 327 D C 1.882 178.182 176.300 -0.000 0.000 0.982 327 D CA 0.670 54.686 54.000 0.028 0.000 0.828 327 D CB -0.404 40.429 40.800 0.055 0.000 0.967 327 D HN 0.516 nan 8.370 nan 0.000 0.464 328 W N 1.804 123.020 121.300 -0.140 0.000 2.338 328 W HA -0.125 4.535 4.660 0.000 0.000 0.304 328 W C 1.983 178.349 176.519 -0.255 0.000 1.212 328 W CA 1.111 58.367 57.345 -0.148 0.000 1.264 328 W CB -0.466 28.930 29.460 -0.107 0.000 1.142 328 W HN -0.094 nan 8.180 nan 0.000 0.512 329 L N -0.276 120.631 121.223 -0.527 0.000 2.012 329 L HA -0.320 4.020 4.340 0.000 0.000 0.210 329 L C 2.579 179.094 176.870 -0.592 0.000 1.073 329 L CA 1.820 56.128 54.840 -0.887 0.000 0.748 329 L CB -1.263 40.118 42.059 -1.131 0.000 0.891 329 L HN 0.045 nan 8.230 nan 0.000 0.431 330 C N -0.292 118.897 119.300 -0.185 0.000 2.429 330 C HA -0.153 4.307 4.460 0.000 0.000 0.277 330 C C 2.626 177.539 174.990 -0.129 0.000 1.262 330 C CA 0.598 59.662 59.018 0.078 0.000 1.733 330 C CB -0.802 27.102 27.740 0.273 0.000 2.010 330 C HN 0.510 nan 8.230 nan 0.000 0.483 331 E N 0.358 120.441 120.200 -0.195 0.000 2.058 331 E HA -0.189 4.161 4.350 0.000 0.000 0.194 331 E C 2.157 178.572 176.600 -0.308 0.000 0.997 331 E CA 1.902 58.190 56.400 -0.187 0.000 0.801 331 E CB -0.240 29.360 29.700 -0.166 0.000 0.746 331 E HN 0.628 nan 8.360 nan 0.000 0.450 332 T N 0.643 114.834 114.554 -0.606 0.000 2.821 332 T HA -0.087 4.263 4.350 0.000 0.000 0.267 332 T C 1.917 176.322 174.700 -0.492 0.000 1.046 332 T CA 1.043 62.747 62.100 -0.660 0.000 1.139 332 T CB -0.149 67.937 68.868 -1.302 0.000 0.871 332 T HN 0.215 nan 8.240 nan 0.000 0.454 333 A N 1.068 123.541 122.820 -0.578 0.000 2.121 333 A HA 0.324 4.644 4.320 0.000 0.000 0.218 333 A C 2.340 179.658 177.584 -0.443 0.000 1.154 333 A CA 1.330 53.000 52.037 -0.611 0.000 0.679 333 A CB -0.610 17.701 19.000 -1.147 0.000 0.795 333 A HN 0.495 nan 8.150 nan 0.000 0.458 334 A N -0.817 121.846 122.820 -0.261 0.000 2.238 334 A HA 0.176 4.496 4.320 0.000 0.000 0.210 334 A C 1.810 179.395 177.584 0.000 0.000 1.179 334 A CA 0.817 52.851 52.037 -0.005 0.000 0.827 334 A CB -0.065 18.988 19.000 0.088 0.000 0.856 334 A HN 0.483 nan 8.150 nan 0.000 0.488 335 K N -0.129 120.248 120.400 -0.039 0.000 2.334 335 K HA 0.113 4.433 4.320 0.000 0.000 0.195 335 K C -0.291 176.337 176.600 0.046 0.000 1.045 335 K CA 0.880 57.179 56.287 0.019 0.000 1.004 335 K CB 0.301 32.826 32.500 0.041 0.000 0.837 335 K HN 0.739 nan 8.250 nan 0.000 0.510 336 D N -2.195 118.224 120.400 0.031 0.000 2.752 336 D HA 0.136 4.776 4.640 0.000 0.000 0.313 336 D C -0.166 176.174 176.300 0.067 0.000 1.225 336 D CA -0.797 53.243 54.000 0.066 0.000 0.976 336 D CB 0.231 41.096 40.800 0.109 0.000 1.443 336 D HN -0.314 nan 8.370 nan 0.000 0.515 337 N N -0.908 117.848 118.700 0.094 0.000 2.205 337 N HA 0.048 4.788 4.740 0.000 0.000 0.201 337 N C 0.653 176.299 175.510 0.226 0.000 1.128 337 N CA -0.087 53.048 53.050 0.141 0.000 0.867 337 N CB 0.598 39.169 38.487 0.140 0.000 0.996 337 N HN 0.269 nan 8.380 nan 0.000 0.503 338 K N 0.985 121.491 120.400 0.177 0.000 2.167 338 K HA 0.096 4.416 4.320 0.000 0.000 0.203 338 K C 1.317 178.107 176.600 0.317 0.000 1.052 338 K CA -0.075 56.344 56.287 0.220 0.000 0.956 338 K CB -0.017 32.511 32.500 0.047 0.000 0.735 338 K HN 0.205 nan 8.250 nan 0.000 0.451 342 I N 1.088 121.798 120.570 0.233 0.000 2.603 342 I HA 0.816 4.986 4.170 0.000 0.000 0.300 342 I C 0.242 176.449 176.117 0.151 0.000 1.017 342 I CA -0.639 60.773 61.300 0.187 0.000 1.098 342 I CB 2.519 40.627 38.000 0.180 0.000 1.279 342 I HN 0.626 nan 8.210 nan 0.000 0.437 343 T N 5.070 119.675 114.554 0.084 0.000 2.993 343 T HA 0.479 4.829 4.350 0.000 0.000 0.312 343 T C -2.855 171.870 174.700 0.042 0.000 1.115 343 T CA -1.565 60.598 62.100 0.105 0.000 1.027 343 T CB 2.104 71.079 68.868 0.179 0.000 1.116 343 T HN 0.350 nan 8.240 nan 0.000 0.464 344 P HA 0.521 nan 4.420 nan 0.000 0.226 344 P C 0.059 177.303 177.300 -0.093 0.000 1.832 344 P CA 0.142 63.219 63.100 -0.037 0.000 1.092 344 P CB -0.346 31.324 31.700 -0.050 0.000 1.873 348 E N 0.506 120.815 120.200 0.182 0.000 2.077 348 E HA -0.091 4.259 4.350 0.000 0.000 0.193 348 E C 1.643 178.378 176.600 0.224 0.000 0.989 348 E CA 1.359 57.863 56.400 0.174 0.000 0.800 348 E CB -0.205 29.576 29.700 0.135 0.000 0.746 348 E HN 0.540 nan 8.360 nan 0.000 0.452 349 G N 0.879 109.828 108.800 0.249 0.000 2.513 349 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 349 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 349 G C 1.540 176.689 174.900 0.414 0.000 1.160 349 G CA 1.067 46.380 45.100 0.354 0.000 0.767 349 G HN 0.179 nan 8.290 nan 0.000 0.571 350 S N 0.653 116.600 115.700 0.412 0.000 2.671 350 S HA 0.437 4.907 4.470 0.000 0.000 0.220 350 S C 1.252 176.126 174.600 0.458 0.000 0.951 350 S CA 0.402 58.876 58.200 0.456 0.000 0.932 350 S CB -0.429 63.049 63.200 0.463 0.000 0.777 350 S HN 1.146 nan 8.310 nan 0.000 0.508 354 E N 0.297 120.519 120.200 0.038 0.000 2.070 354 E HA -0.281 4.069 4.350 0.000 0.000 0.197 354 E C 1.975 178.602 176.600 0.044 0.000 1.004 354 E CA 2.382 58.800 56.400 0.030 0.000 0.805 354 E CB -0.126 29.613 29.700 0.065 0.000 0.744 354 E HN 0.513 nan 8.360 nan 0.000 0.451 355 F N 1.406 121.346 119.950 -0.015 0.000 2.126 355 F HA -0.223 4.304 4.527 0.000 0.000 0.299 355 F C 2.546 178.332 175.800 -0.022 0.000 1.096 355 F CA 1.941 59.977 58.000 0.061 0.000 1.255 355 F CB -0.504 38.520 39.000 0.041 0.000 0.997 355 F HN 0.101 nan 8.300 nan 0.000 0.479 356 S N 0.052 115.598 115.700 -0.257 0.000 2.419 356 S HA -0.180 4.290 4.470 0.000 0.000 0.233 356 S C 2.039 176.404 174.600 -0.393 0.000 1.016 356 S CA 1.080 58.913 58.200 -0.611 0.000 0.974 356 S CB -0.601 61.965 63.200 -1.056 0.000 0.786 356 S HN 0.508 nan 8.310 nan 0.000 0.492 357 R N 1.085 121.413 120.500 -0.286 0.000 2.100 357 R HA 0.224 4.564 4.340 0.000 0.000 0.220 357 R C 2.398 178.514 176.300 -0.307 0.000 1.091 357 R CA 1.010 56.966 56.100 -0.239 0.000 0.986 357 R CB -0.110 30.090 30.300 -0.168 0.000 0.888 357 R HN 0.406 nan 8.270 nan 0.000 0.444 358 K N -0.386 119.777 120.400 -0.395 0.000 2.186 358 K HA 0.028 4.348 4.320 0.000 0.000 0.202 358 K C -0.026 175.941 176.600 -1.055 0.000 1.052 358 K CA 0.839 56.711 56.287 -0.691 0.000 0.965 358 K CB 0.369 32.423 32.500 -0.743 0.000 0.746 358 K HN 0.032 nan 8.250 nan 0.000 0.457 359 F N 0.877 120.524 119.950 -0.505 0.000 2.564 359 F HA 0.228 4.755 4.527 0.000 0.000 0.329 359 F C -1.900 173.623 175.800 -0.462 0.000 1.458 359 F CA -2.155 55.534 58.000 -0.518 0.000 1.117 359 F CB 1.180 39.718 39.000 -0.768 0.000 1.383 359 F HN -0.107 nan 8.300 nan 0.000 0.571 360 P HA -0.219 nan 4.420 nan 0.000 0.217 360 P C 0.844 178.063 177.300 -0.135 0.000 1.148 360 P CA 1.701 64.708 63.100 -0.154 0.000 0.828 360 P CB 0.188 31.802 31.700 -0.143 0.000 0.783 361 D N -1.050 119.287 120.400 -0.105 0.000 2.349 361 D HA -0.062 4.578 4.640 0.000 0.000 0.224 361 D C 1.260 177.522 176.300 -0.063 0.000 1.029 361 D CA 0.234 54.177 54.000 -0.095 0.000 0.879 361 D CB -0.163 40.622 40.800 -0.025 0.000 0.906 361 D HN 0.175 nan 8.370 nan 0.000 0.528 362 R N -0.617 119.869 120.500 -0.023 0.000 2.509 362 R HA 0.098 4.438 4.340 0.000 0.000 0.297 362 R C -0.544 175.939 176.300 0.305 0.000 0.951 362 R CA -0.461 55.740 56.100 0.167 0.000 1.103 362 R CB 0.004 30.438 30.300 0.222 0.000 1.283 362 R HN 0.203 nan 8.270 nan 0.000 0.534 363 Y N 0.431 120.659 120.300 -0.120 0.000 2.360 363 Y HA 0.495 5.045 4.550 0.000 0.000 0.337 363 Y C -1.178 174.532 175.900 -0.317 0.000 1.039 363 Y CA -1.432 56.691 58.100 0.037 0.000 1.109 363 Y CB 0.872 39.347 38.460 0.025 0.000 1.201 363 Y HN -0.163 nan 8.280 nan 0.000 0.458 364 F N 5.011 124.674 119.950 -0.478 0.000 2.671 364 F HA 0.225 4.752 4.527 0.000 0.000 0.332 364 F C -0.781 174.707 175.800 -0.519 0.000 1.189 364 F CA -1.074 56.712 58.000 -0.357 0.000 0.988 364 F CB 1.263 40.283 39.000 0.033 0.000 1.258 364 F HN 0.421 nan 8.300 nan 0.000 0.471 365 D N 3.158 123.356 120.400 -0.336 0.000 2.373 365 D HA 0.255 4.895 4.640 0.000 0.000 0.227 365 D C 0.440 176.710 176.300 -0.050 0.000 1.091 365 D CA -0.099 53.801 54.000 -0.167 0.000 0.840 365 D CB 1.978 42.761 40.800 -0.028 0.000 1.060 365 D HN 0.410 nan 8.370 nan 0.000 0.502 366 V N 1.921 121.816 119.914 -0.031 0.000 3.421 366 V HA 0.621 4.741 4.120 0.000 0.000 0.316 366 V C 0.867 176.950 176.094 -0.019 0.000 1.347 366 V CA 0.461 62.749 62.300 -0.019 0.000 1.183 366 V CB -1.286 30.557 31.823 0.033 0.000 1.092 366 V HN 0.828 nan 8.190 nan 0.000 0.433 367 A N 0.917 123.721 122.820 -0.027 0.000 6.215 367 A HA -0.151 4.169 4.320 0.000 0.000 0.239 367 A C -0.145 177.399 177.584 -0.067 0.000 2.274 367 A CA 0.653 52.666 52.037 -0.041 0.000 0.700 367 A CB -1.759 17.214 19.000 -0.046 0.000 0.946 367 A HN 0.865 nan 8.150 nan 0.000 0.354 368 I N 0.755 121.271 120.570 -0.091 0.000 2.280 368 I HA 0.456 4.626 4.170 0.000 0.000 0.287 368 I C 0.938 176.996 176.117 -0.099 0.000 1.121 368 I CA 1.749 62.963 61.300 -0.142 0.000 1.798 368 I CB -0.437 37.465 38.000 -0.163 0.000 1.489 368 I HN 1.367 nan 8.210 nan 0.000 0.805 369 A N 2.834 125.618 122.820 -0.060 0.000 2.943 369 A HA 0.554 4.874 4.320 0.000 0.000 0.327 369 A C 0.873 178.471 177.584 0.023 0.000 1.141 369 A CA -0.497 51.536 52.037 -0.007 0.000 0.773 369 A CB 0.198 19.213 19.000 0.025 0.000 1.143 369 A HN 0.365 nan 8.150 nan 0.000 0.463 370 E N 0.479 120.682 120.200 0.005 0.000 2.077 370 E HA -0.211 4.139 4.350 0.000 0.000 0.193 370 E C 1.863 178.508 176.600 0.076 0.000 0.989 370 E CA 1.942 58.367 56.400 0.042 0.000 0.800 370 E CB -0.089 29.640 29.700 0.047 0.000 0.746 370 E HN 0.831 nan 8.360 nan 0.000 0.452 371 Q N -0.271 119.574 119.800 0.074 0.000 2.002 371 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 371 Q C 2.294 178.356 176.000 0.104 0.000 0.988 371 Q CA 1.710 57.564 55.803 0.086 0.000 0.843 371 Q CB -0.459 28.324 28.738 0.076 0.000 0.908 371 Q HN 0.513 nan 8.270 nan 0.000 0.420 372 H N 0.182 119.269 119.070 0.028 0.000 2.387 372 H HA -0.100 4.456 4.556 0.000 0.000 0.299 372 H C 1.905 177.284 175.328 0.085 0.000 1.099 372 H CA 1.221 57.287 56.048 0.030 0.000 1.315 372 H CB 0.172 29.912 29.762 -0.037 0.000 1.380 372 H HN 0.296 nan 8.280 nan 0.000 0.513 373 A N 0.589 123.370 122.820 -0.064 0.000 1.883 373 A HA -0.150 4.170 4.320 0.000 0.000 0.217 373 A C 2.809 180.397 177.584 0.006 0.000 1.186 373 A CA 1.979 53.993 52.037 -0.040 0.000 0.624 373 A CB -0.954 18.074 19.000 0.047 0.000 0.822 373 A HN 0.315 nan 8.150 nan 0.000 0.444 374 V N -0.551 119.398 119.914 0.059 0.000 2.379 374 V HA -0.176 3.944 4.120 0.000 0.000 0.245 374 V C 2.632 178.750 176.094 0.040 0.000 1.044 374 V CA 2.329 64.690 62.300 0.103 0.000 1.036 374 V CB -1.245 30.713 31.823 0.225 0.000 0.664 374 V HN 0.592 nan 8.190 nan 0.000 0.453 375 T N 0.245 114.818 114.554 0.032 0.000 2.995 375 T HA -0.100 4.250 4.350 0.000 0.000 0.269 375 T C 1.607 176.301 174.700 -0.010 0.000 1.091 375 T CA 1.289 63.408 62.100 0.031 0.000 1.128 375 T CB -0.324 68.588 68.868 0.073 0.000 0.891 375 T HN 0.469 nan 8.240 nan 0.000 0.492 376 F N 2.358 122.138 119.950 -0.284 0.000 2.206 376 F HA 0.233 4.760 4.527 0.000 0.000 0.298 376 F C 2.319 177.972 175.800 -0.245 0.000 1.090 376 F CA 0.486 58.277 58.000 -0.348 0.000 1.323 376 F CB -0.680 37.911 39.000 -0.682 0.000 1.028 376 F HN 0.130 nan 8.300 nan 0.000 0.492 377 A N 0.759 123.380 122.820 -0.332 0.000 1.902 377 A HA -0.013 4.307 4.320 0.000 0.000 0.217 377 A C 2.468 179.882 177.584 -0.283 0.000 1.181 377 A CA 1.706 53.517 52.037 -0.378 0.000 0.623 377 A CB -1.572 17.284 19.000 -0.239 0.000 0.818 377 A HN 0.493 nan 8.150 nan 0.000 0.443 378 A N -0.412 122.311 122.820 -0.162 0.000 1.908 378 A HA 0.055 4.375 4.320 0.000 0.000 0.218 378 A C 2.398 179.908 177.584 -0.124 0.000 1.181 378 A CA 2.054 54.032 52.037 -0.098 0.000 0.627 378 A CB -1.382 17.602 19.000 -0.026 0.000 0.818 378 A HN 0.749 nan 8.150 nan 0.000 0.445 379 G N -0.471 108.233 108.800 -0.161 0.000 2.408 379 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 379 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 379 G C 1.545 176.328 174.900 -0.196 0.000 1.150 379 G CA 0.930 45.943 45.100 -0.145 0.000 0.776 379 G HN 0.434 nan 8.290 nan 0.000 0.542 380 L N 0.547 121.558 121.223 -0.354 0.000 2.083 380 L HA -0.043 4.297 4.340 0.000 0.000 0.209 380 L C 3.384 180.197 176.870 -0.096 0.000 1.083 380 L CA 0.981 55.647 54.840 -0.290 0.000 0.752 380 L CB -0.318 41.450 42.059 -0.484 0.000 0.899 380 L HN 0.314 nan 8.230 nan 0.000 0.433 381 A N 0.265 123.010 122.820 -0.125 0.000 1.898 381 A HA -0.164 4.156 4.320 0.000 0.000 0.216 381 A C 2.187 179.730 177.584 -0.069 0.000 1.181 381 A CA 1.330 53.316 52.037 -0.085 0.000 0.620 381 A CB -0.638 18.304 19.000 -0.096 0.000 0.819 381 A HN 0.336 nan 8.150 nan 0.000 0.442 382 I N -0.100 120.430 120.570 -0.066 0.000 2.335 382 I HA -0.233 3.937 4.170 0.000 0.000 0.251 382 I C 2.408 178.505 176.117 -0.034 0.000 1.129 382 I CA 1.199 62.469 61.300 -0.049 0.000 1.402 382 I CB -0.380 37.596 38.000 -0.040 0.000 1.069 382 I HN 0.417 nan 8.210 nan 0.000 0.424 383 G N -0.517 108.276 108.800 -0.011 0.000 2.848 383 G HA2 0.201 4.161 3.960 0.000 0.000 0.208 383 G HA3 0.201 4.161 3.960 0.000 0.000 0.208 383 G C 1.275 176.179 174.900 0.006 0.000 1.152 383 G CA 0.585 45.707 45.100 0.037 0.000 0.789 383 G HN 0.581 nan 8.290 nan 0.000 0.531 384 G N -1.918 106.840 108.800 -0.071 0.000 2.179 384 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 384 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 384 G C 0.081 174.739 174.900 -0.402 0.000 0.990 384 G CA -0.008 44.957 45.100 -0.225 0.000 0.646 384 G HN 0.384 nan 8.290 nan 0.000 0.517 385 Y N 0.347 120.599 120.300 -0.080 0.000 2.519 385 Y HA 0.667 5.217 4.550 0.000 0.000 0.324 385 Y C 0.792 176.635 175.900 -0.095 0.000 1.214 385 Y CA -0.737 57.322 58.100 -0.068 0.000 1.260 385 Y CB 0.916 39.341 38.460 -0.059 0.000 1.311 385 Y HN -0.167 nan 8.280 nan 0.000 0.505 386 K N 3.347 123.798 120.400 0.085 0.000 2.356 386 K HA 0.296 4.616 4.320 0.000 0.000 0.243 386 K C -2.921 173.728 176.600 0.082 0.000 1.072 386 K CA -1.814 54.465 56.287 -0.013 0.000 1.014 386 K CB 0.512 32.922 32.500 -0.151 0.000 1.523 386 K HN 0.361 nan 8.250 nan 0.000 0.455 387 P HA 0.309 nan 4.420 nan 0.000 0.275 387 P C -0.315 176.982 177.300 -0.006 0.000 1.228 387 P CA -0.315 62.768 63.100 -0.030 0.000 0.786 387 P CB 1.131 32.731 31.700 -0.166 0.000 0.927 388 I N 2.188 122.784 120.570 0.044 0.000 2.468 388 I HA 0.211 4.381 4.170 0.000 0.000 0.285 388 I C -0.264 175.886 176.117 0.054 0.000 1.039 388 I CA -1.149 60.202 61.300 0.086 0.000 1.074 388 I CB 2.326 40.484 38.000 0.265 0.000 1.228 388 I HN -0.023 nan 8.210 nan 0.000 0.436 389 V N 5.741 125.602 119.914 -0.088 0.000 2.348 389 V HA 0.426 4.546 4.120 0.000 0.000 0.270 389 V C 0.649 176.810 176.094 0.111 0.000 1.037 389 V CA -0.440 61.855 62.300 -0.008 0.000 0.872 389 V CB 1.241 33.001 31.823 -0.105 0.000 1.002 389 V HN 0.811 nan 8.190 nan 0.000 0.464 390 A N 7.287 130.213 122.820 0.177 0.000 2.316 390 A HA 0.776 5.096 4.320 0.000 0.000 0.311 390 A C -0.496 177.194 177.584 0.176 0.000 1.339 390 A CA -0.159 51.969 52.037 0.151 0.000 0.960 390 A CB 0.032 19.222 19.000 0.316 0.000 1.152 390 A HN 0.859 nan 8.150 nan 0.000 0.547 391 I N 1.468 122.140 120.570 0.169 0.000 2.913 391 I HA 0.484 4.654 4.170 0.000 0.000 0.302 391 I C -1.398 174.904 176.117 0.309 0.000 1.246 391 I CA -0.982 60.466 61.300 0.246 0.000 1.010 391 I CB 1.539 39.682 38.000 0.238 0.000 1.259 391 I HN 0.564 nan 8.210 nan 0.000 0.434 392 Y N 3.602 123.989 120.300 0.145 0.000 2.397 392 Y HA 0.091 4.641 4.550 0.000 0.000 0.335 392 Y C 1.666 177.545 175.900 -0.034 0.000 1.213 392 Y CA -0.063 58.053 58.100 0.026 0.000 1.391 392 Y CB 1.279 39.746 38.460 0.012 0.000 1.293 392 Y HN 0.647 nan 8.280 nan 0.000 0.557 393 S N 1.023 116.735 115.700 0.019 0.000 2.383 393 S HA -0.193 4.277 4.470 0.000 0.000 0.229 393 S C 1.791 176.441 174.600 0.084 0.000 1.030 393 S CA 2.156 60.370 58.200 0.022 0.000 1.002 393 S CB -0.326 62.824 63.200 -0.084 0.000 0.829 393 S HN 0.913 nan 8.310 nan 0.000 0.467 394 T N 0.128 114.653 114.554 -0.048 0.000 2.737 394 T HA -0.018 4.332 4.350 0.000 0.000 0.265 394 T C 1.396 176.022 174.700 -0.123 0.000 1.038 394 T CA 1.242 63.295 62.100 -0.078 0.000 1.144 394 T CB -0.724 67.981 68.868 -0.273 0.000 0.866 394 T HN 0.417 nan 8.240 nan 0.000 0.434 395 F N 1.130 121.059 119.950 -0.034 0.000 2.407 395 F HA 0.278 4.805 4.527 0.000 0.000 0.299 395 F C 1.985 177.764 175.800 -0.035 0.000 1.097 395 F CA -0.813 57.085 58.000 -0.171 0.000 1.422 395 F CB -1.043 37.838 39.000 -0.197 0.000 1.067 395 F HN 0.084 nan 8.300 nan 0.000 0.539 396 L N 0.294 121.635 121.223 0.196 0.000 2.265 396 L HA -0.160 4.180 4.340 0.000 0.000 0.215 396 L C 2.072 178.980 176.870 0.064 0.000 1.117 396 L CA 1.568 56.508 54.840 0.167 0.000 0.782 396 L CB -0.881 41.301 42.059 0.205 0.000 0.914 396 L HN 0.164 nan 8.230 nan 0.000 0.441 397 Q N -0.740 119.067 119.800 0.011 0.000 2.170 397 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 397 Q C 2.213 178.171 176.000 -0.069 0.000 0.976 397 Q CA 1.639 57.331 55.803 -0.186 0.000 0.858 397 Q CB -0.203 28.497 28.738 -0.064 0.000 0.907 397 Q HN 0.475 nan 8.270 nan 0.000 0.433 398 R N -0.328 120.194 120.500 0.036 0.000 2.280 398 R HA 0.025 4.365 4.340 0.000 0.000 0.207 398 R C 0.819 177.156 176.300 0.061 0.000 1.043 398 R CA 0.815 56.947 56.100 0.053 0.000 1.006 398 R CB 0.197 30.535 30.300 0.064 0.000 0.885 398 R HN 0.137 nan 8.270 nan 0.000 0.467 399 A N -0.715 122.151 122.820 0.075 0.000 2.535 399 A HA 0.060 4.380 4.320 0.000 0.000 0.273 399 A C 0.789 178.426 177.584 0.089 0.000 1.267 399 A CA -0.563 51.527 52.037 0.088 0.000 0.940 399 A CB -0.226 18.845 19.000 0.117 0.000 1.101 399 A HN 0.427 nan 8.150 nan 0.000 0.521 400 Y N 1.175 121.420 120.300 -0.091 0.000 2.102 400 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 400 Y C 1.901 177.771 175.900 -0.049 0.000 1.178 400 Y CA 2.432 60.454 58.100 -0.130 0.000 1.146 400 Y CB -0.195 38.130 38.460 -0.224 0.000 0.968 400 Y HN 0.479 nan 8.280 nan 0.000 0.504 401 D N -0.943 119.430 120.400 -0.044 0.000 2.144 401 D HA -0.167 4.473 4.640 0.000 0.000 0.199 401 D C 1.880 178.153 176.300 -0.045 0.000 0.984 401 D CA 1.333 55.275 54.000 -0.098 0.000 0.834 401 D CB -0.028 40.749 40.800 -0.039 0.000 0.955 401 D HN 0.383 nan 8.370 nan 0.000 0.465 402 Q N -0.546 119.258 119.800 0.006 0.000 2.123 402 Q HA 0.001 4.341 4.340 0.000 0.000 0.199 402 Q C 2.296 178.338 176.000 0.070 0.000 0.966 402 Q CA 0.526 56.366 55.803 0.062 0.000 0.845 402 Q CB -0.218 28.571 28.738 0.084 0.000 0.907 402 Q HN 0.190 nan 8.270 nan 0.000 0.439 403 V N 0.401 120.326 119.914 0.018 0.000 2.295 403 V HA -0.221 3.899 4.120 0.000 0.000 0.246 403 V C 2.035 178.095 176.094 -0.057 0.000 1.049 403 V CA 1.614 63.908 62.300 -0.009 0.000 1.024 403 V CB -0.465 31.260 31.823 -0.164 0.000 0.648 403 V HN 0.355 nan 8.190 nan 0.000 0.447 404 L N -1.040 120.084 121.223 -0.165 0.000 2.044 404 L HA -0.134 4.206 4.340 0.000 0.000 0.205 404 L C 2.639 179.484 176.870 -0.042 0.000 1.075 404 L CA 1.731 56.473 54.840 -0.164 0.000 0.747 404 L CB -0.467 41.384 42.059 -0.346 0.000 0.903 404 L HN 0.439 nan 8.230 nan 0.000 0.435 405 H N -0.753 118.259 119.070 -0.098 0.000 2.431 405 H HA -0.060 4.496 4.556 0.000 0.000 0.295 405 H C 0.971 176.287 175.328 -0.020 0.000 1.038 405 H CA 1.357 57.375 56.048 -0.051 0.000 1.360 405 H CB 0.445 30.179 29.762 -0.046 0.000 1.433 405 H HN 0.408 nan 8.280 nan 0.000 0.536 406 D N -0.082 120.408 120.400 0.150 0.000 2.360 406 D HA 0.037 4.677 4.640 0.000 0.000 0.210 406 D C 1.714 178.046 176.300 0.053 0.000 1.047 406 D CA 0.237 54.300 54.000 0.105 0.000 0.854 406 D CB 1.128 42.012 40.800 0.139 0.000 0.936 406 D HN 0.240 nan 8.370 nan 0.000 0.514 407 V N 0.499 120.451 119.914 0.064 0.000 3.054 407 V HA 0.161 4.281 4.120 0.000 0.000 0.227 407 V C 2.276 178.403 176.094 0.055 0.000 1.252 407 V CA 0.812 63.165 62.300 0.088 0.000 1.279 407 V CB -0.332 31.624 31.823 0.221 0.000 1.118 407 V HN 0.076 nan 8.190 nan 0.000 0.504 408 A N 0.399 123.244 122.820 0.041 0.000 1.877 408 A HA -0.153 4.167 4.320 0.000 0.000 0.216 408 A C 2.107 179.682 177.584 -0.016 0.000 1.186 408 A CA 2.006 54.056 52.037 0.020 0.000 0.620 408 A CB -0.628 18.371 19.000 -0.002 0.000 0.822 408 A HN 0.473 nan 8.150 nan 0.000 0.443 409 I N 0.077 120.611 120.570 -0.059 0.000 2.361 409 I HA -0.275 3.895 4.170 0.000 0.000 0.251 409 I C 2.180 178.247 176.117 -0.083 0.000 1.133 409 I CA 1.385 62.629 61.300 -0.094 0.000 1.413 409 I CB -0.333 37.552 38.000 -0.192 0.000 1.073 409 I HN 0.503 nan 8.210 nan 0.000 0.424 410 Q N 0.760 120.516 119.800 -0.074 0.000 2.403 410 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 410 Q C 0.178 176.156 176.000 -0.036 0.000 0.932 410 Q CA 0.072 55.840 55.803 -0.058 0.000 0.945 410 Q CB 0.105 28.811 28.738 -0.053 0.000 1.045 410 Q HN 0.399 nan 8.270 nan 0.000 0.511 411 K N 0.988 121.376 120.400 -0.019 0.000 3.035 411 K HA -0.158 4.162 4.320 0.000 0.000 0.262 411 K C -0.648 175.943 176.600 -0.016 0.000 1.024 411 K CA 0.337 56.621 56.287 -0.006 0.000 0.748 411 K CB -1.824 30.664 32.500 -0.019 0.000 1.247 411 K HN 0.320 nan 8.250 nan 0.000 0.482 412 L N 1.895 123.115 121.223 -0.005 0.000 2.319 412 L HA 0.152 4.492 4.340 0.000 0.000 0.280 412 L C -1.127 175.743 176.870 0.000 0.000 1.099 412 L CA -1.773 53.055 54.840 -0.020 0.000 0.828 412 L CB 0.455 42.501 42.059 -0.022 0.000 1.150 412 L HN -0.071 nan 8.230 nan 0.000 0.442 413 P HA 0.027 nan 4.420 nan 0.000 0.232 413 P C -0.235 177.048 177.300 -0.028 0.000 1.738 413 P CA 0.025 63.110 63.100 -0.027 0.000 0.948 413 P CB -0.133 31.503 31.700 -0.107 0.000 1.943 414 V N 2.421 122.324 119.914 -0.019 0.000 2.649 414 V HA 0.110 4.230 4.120 0.000 0.000 0.292 414 V C 0.750 176.752 176.094 -0.154 0.000 1.055 414 V CA -0.485 61.722 62.300 -0.154 0.000 1.023 414 V CB 1.303 32.947 31.823 -0.298 0.000 0.992 414 V HN 0.185 nan 8.190 nan 0.000 0.480 415 L N 5.443 126.561 121.223 -0.176 0.000 2.295 415 L HA 0.605 4.945 4.340 0.000 0.000 0.285 415 L C -0.968 175.776 176.870 -0.211 0.000 1.035 415 L CA 0.209 55.031 54.840 -0.031 0.000 0.806 415 L CB 0.967 43.116 42.059 0.150 0.000 1.214 415 L HN 0.437 nan 8.230 nan 0.000 0.426 416 F N 4.688 124.691 119.950 0.088 0.000 2.402 416 F HA 0.636 5.163 4.527 0.000 0.000 0.355 416 F C 0.532 176.332 175.800 0.001 0.000 1.123 416 F CA -0.547 57.486 58.000 0.055 0.000 1.021 416 F CB 1.563 40.589 39.000 0.043 0.000 1.160 416 F HN 0.636 nan 8.300 nan 0.000 0.451 417 A N 5.960 128.835 122.820 0.091 0.000 2.478 417 A HA 0.589 4.909 4.320 0.000 0.000 0.327 417 A C -0.209 177.243 177.584 -0.220 0.000 1.431 417 A CA -0.450 51.525 52.037 -0.102 0.000 1.014 417 A CB -0.565 18.151 19.000 -0.472 0.000 1.143 417 A HN 0.757 nan 8.150 nan 0.000 0.532 418 I N 2.851 123.238 120.570 -0.304 0.000 2.281 418 I HA 0.126 4.296 4.170 0.000 0.000 0.293 418 I C 0.001 175.614 176.117 -0.839 0.000 1.085 418 I CA -0.337 60.742 61.300 -0.369 0.000 1.257 418 I CB 0.544 38.407 38.000 -0.227 0.000 1.430 418 I HN 0.536 nan 8.210 nan 0.000 0.489 419 D N 6.192 126.195 120.400 -0.662 0.000 2.387 419 D HA 0.235 4.875 4.640 0.000 0.000 0.251 419 D C 0.639 176.604 176.300 -0.558 0.000 1.141 419 D CA -0.155 53.411 54.000 -0.724 0.000 0.987 419 D CB 0.899 41.550 40.800 -0.249 0.000 1.116 419 D HN 0.295 nan 8.370 nan 0.000 0.491 420 R N -0.762 119.441 120.500 -0.495 0.000 3.525 420 R HA -0.154 4.186 4.340 0.000 0.000 0.276 420 R C -0.685 175.423 176.300 -0.320 0.000 1.116 420 R CA 0.641 56.478 56.100 -0.439 0.000 0.745 420 R CB -2.674 27.167 30.300 -0.765 0.000 1.185 420 R HN 0.409 nan 8.270 nan 0.000 0.454 421 A N 0.263 122.891 122.820 -0.320 0.000 2.363 421 A HA 0.644 4.964 4.320 0.000 0.000 0.270 421 A C 1.288 178.742 177.584 -0.216 0.000 1.121 421 A CA 0.832 52.706 52.037 -0.272 0.000 0.800 421 A CB 0.833 19.648 19.000 -0.309 0.000 1.052 421 A HN 1.133 nan 8.150 nan 0.000 0.493 422 G N 0.812 109.487 108.800 -0.208 0.000 2.508 422 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 422 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 422 G C -0.224 174.589 174.900 -0.144 0.000 1.287 422 G CA -0.303 44.688 45.100 -0.182 0.000 0.916 422 G HN 1.133 nan 8.290 nan 0.000 0.574 423 I N 1.831 122.337 120.570 -0.108 0.000 2.452 423 I HA 0.241 4.412 4.170 0.000 0.000 0.287 423 I C 1.926 178.017 176.117 -0.044 0.000 1.079 423 I CA 0.292 61.552 61.300 -0.066 0.000 1.387 423 I CB 1.229 39.199 38.000 -0.051 0.000 1.404 423 I HN 0.761 nan 8.210 nan 0.000 0.522 424 V N 3.291 123.194 119.914 -0.019 0.000 3.354 424 V HA 0.459 4.579 4.120 0.000 0.000 0.258 424 V C 1.071 177.174 176.094 0.015 0.000 1.159 424 V CA 0.850 63.147 62.300 -0.005 0.000 1.125 424 V CB -0.664 31.171 31.823 0.020 0.000 0.774 424 V HN 1.114 nan 8.190 nan 0.000 0.464 425 G N 0.542 109.352 108.800 0.017 0.000 2.709 425 G HA2 -0.083 3.877 3.960 0.000 0.000 0.228 425 G HA3 -0.083 3.877 3.960 0.000 0.000 0.228 425 G C 1.098 176.002 174.900 0.006 0.000 1.215 425 G CA 0.450 45.556 45.100 0.010 0.000 1.003 425 G HN 1.384 nan 8.290 nan 0.000 0.584 426 A N -0.297 122.519 122.820 -0.006 0.000 2.032 426 A HA -0.016 4.304 4.320 0.000 0.000 0.221 426 A C 1.845 179.402 177.584 -0.045 0.000 1.165 426 A CA 2.656 54.672 52.037 -0.035 0.000 0.645 426 A CB -0.596 18.384 19.000 -0.032 0.000 0.807 426 A HN 0.627 nan 8.150 nan 0.000 0.453 427 D N -0.737 119.668 120.400 0.008 0.000 2.350 427 D HA 0.230 4.870 4.640 0.000 0.000 0.216 427 D C 1.371 177.780 176.300 0.182 0.000 0.968 427 D CA 1.230 55.257 54.000 0.045 0.000 0.894 427 D CB -0.177 40.632 40.800 0.015 0.000 0.909 427 D HN 0.648 nan 8.370 nan 0.000 0.520 428 G N 0.875 109.750 108.800 0.126 0.000 2.693 428 G HA2 -0.347 3.613 3.960 0.000 0.000 0.226 428 G HA3 -0.347 3.613 3.960 0.000 0.000 0.226 428 G C 0.618 175.674 174.900 0.260 0.000 1.354 428 G CA 0.147 45.344 45.100 0.162 0.000 0.873 428 G HN 0.184 nan 8.290 nan 0.000 0.562 429 Q N -0.360 119.612 119.800 0.286 0.000 2.170 429 Q HA -0.001 4.339 4.340 0.000 0.000 0.203 429 Q C 2.895 179.068 176.000 0.289 0.000 0.976 429 Q CA 2.987 58.991 55.803 0.334 0.000 0.858 429 Q CB -0.427 28.549 28.738 0.396 0.000 0.907 429 Q HN 1.051 nan 8.270 nan 0.000 0.433 430 T N -3.283 111.478 114.554 0.344 0.000 3.051 430 T HA -0.105 4.245 4.350 0.000 0.000 0.269 430 T C 0.733 175.526 174.700 0.155 0.000 1.127 430 T CA 1.239 63.453 62.100 0.189 0.000 1.107 430 T CB -0.118 68.916 68.868 0.276 0.000 0.898 430 T HN 0.303 nan 8.240 nan 0.000 0.517 431 H N 0.047 119.234 119.070 0.195 0.000 2.923 431 H HA 0.361 4.917 4.556 0.000 0.000 0.268 431 H C 0.145 175.518 175.328 0.075 0.000 1.148 431 H CA -0.546 55.589 56.048 0.145 0.000 1.146 431 H CB 0.311 30.196 29.762 0.206 0.000 1.607 431 H HN 0.268 nan 8.280 nan 0.000 0.566 432 Q N 0.842 120.751 119.800 0.182 0.000 2.286 432 Q HA 0.214 4.554 4.340 0.000 0.000 0.267 432 Q C 0.719 176.704 176.000 -0.026 0.000 1.028 432 Q CA 0.048 55.891 55.803 0.067 0.000 0.901 432 Q CB 0.985 29.768 28.738 0.076 0.000 1.183 432 Q HN 0.467 nan 8.270 nan 0.000 0.392 433 G N 1.592 110.328 108.800 -0.107 0.000 3.209 433 G HA2 0.350 4.310 3.960 0.000 0.000 0.274 433 G HA3 0.350 4.310 3.960 0.000 0.000 0.274 433 G C 0.628 175.354 174.900 -0.290 0.000 0.850 433 G CA 0.071 45.081 45.100 -0.150 0.000 1.907 433 G HN 0.631 nan 8.290 nan 0.000 0.591 434 A N 0.775 123.279 122.820 -0.526 0.000 2.252 434 A HA 0.455 4.775 4.320 0.000 0.000 0.213 434 A C 1.114 178.073 177.584 -1.042 0.000 1.188 434 A CA 0.197 51.706 52.037 -0.881 0.000 0.863 434 A CB 0.164 18.477 19.000 -1.144 0.000 0.893 434 A HN 0.453 nan 8.150 nan 0.000 0.495 435 F N -0.821 119.088 119.950 -0.069 0.000 2.682 435 F HA 0.164 4.691 4.527 0.000 0.000 0.308 435 F C 1.458 176.990 175.800 -0.447 0.000 1.093 435 F CA -0.451 57.481 58.000 -0.114 0.000 1.244 435 F CB -0.095 38.956 39.000 0.085 0.000 1.052 435 F HN 0.178 nan 8.300 nan 0.000 0.573 436 D N 1.737 121.869 120.400 -0.446 0.000 2.204 436 D HA -0.239 4.401 4.640 0.000 0.000 0.189 436 D C 1.818 177.667 176.300 -0.750 0.000 1.006 436 D CA 1.932 55.481 54.000 -0.752 0.000 0.855 436 D CB -0.156 40.414 40.800 -0.382 0.000 0.946 436 D HN 0.331 nan 8.370 nan 0.000 0.448 437 L N -0.337 120.617 121.223 -0.448 0.000 2.610 437 L HA 0.043 4.383 4.340 0.000 0.000 0.232 437 L C 2.141 178.840 176.870 -0.285 0.000 1.149 437 L CA 0.289 54.923 54.840 -0.343 0.000 0.872 437 L CB -0.034 41.844 42.059 -0.302 0.000 0.992 437 L HN 0.014 nan 8.230 nan 0.000 0.447 438 S N -0.939 114.592 115.700 -0.281 0.000 2.452 438 S HA -0.059 4.411 4.470 0.000 0.000 0.225 438 S C 1.757 176.326 174.600 -0.052 0.000 1.057 438 S CA 0.319 58.440 58.200 -0.132 0.000 0.949 438 S CB -0.137 63.041 63.200 -0.038 0.000 0.836 438 S HN 0.521 nan 8.310 nan 0.000 0.518 439 Y N 1.690 121.978 120.300 -0.021 0.000 2.373 439 Y HA 0.303 4.853 4.550 0.000 0.000 0.293 439 Y C 1.622 177.622 175.900 0.167 0.000 1.129 439 Y CA 0.358 58.446 58.100 -0.021 0.000 1.226 439 Y CB -0.870 37.402 38.460 -0.313 0.000 1.000 439 Y HN 0.083 nan 8.280 nan 0.000 0.549 440 L N 0.066 121.366 121.223 0.127 0.000 2.209 440 L HA 0.055 4.395 4.340 0.000 0.000 0.207 440 L C 2.802 179.705 176.870 0.055 0.000 1.094 440 L CA 0.836 55.764 54.840 0.147 0.000 0.790 440 L CB -0.434 41.600 42.059 -0.042 0.000 0.932 440 L HN 0.132 nan 8.230 nan 0.000 0.447 441 R N 0.619 121.112 120.500 -0.013 0.000 2.120 441 R HA -0.194 4.146 4.340 0.000 0.000 0.234 441 R C 2.428 178.740 176.300 0.019 0.000 1.123 441 R CA 1.878 57.965 56.100 -0.021 0.000 0.975 441 R CB -0.282 29.975 30.300 -0.072 0.000 0.866 441 R HN 0.627 nan 8.270 nan 0.000 0.446 442 C N -0.656 118.679 119.300 0.058 0.000 2.522 442 C HA 0.323 4.783 4.460 0.000 0.000 0.271 442 C C 1.119 176.145 174.990 0.062 0.000 1.425 442 C CA -0.953 58.103 59.018 0.062 0.000 1.751 442 C CB -0.982 26.811 27.740 0.088 0.000 1.775 442 C HN 0.191 nan 8.230 nan 0.000 0.557 443 I N 3.036 123.645 120.570 0.066 0.000 2.396 443 I HA 0.268 4.438 4.170 0.000 0.000 0.289 443 I C -2.087 174.044 176.117 0.024 0.000 1.056 443 I CA -1.539 59.781 61.300 0.033 0.000 1.365 443 I CB 0.615 38.624 38.000 0.015 0.000 1.407 443 I HN -0.019 nan 8.210 nan 0.000 0.509 444 P HA 0.131 nan 4.420 nan 0.000 0.272 444 P C -0.643 176.675 177.300 0.032 0.000 1.223 444 P CA 0.115 63.229 63.100 0.022 0.000 0.784 444 P CB 0.489 32.198 31.700 0.014 0.000 0.923 451 P HA 0.148 nan 4.420 nan 0.000 0.265 451 P C 1.053 178.313 177.300 -0.066 0.000 1.187 451 P CA -0.022 63.026 63.100 -0.086 0.000 0.766 451 P CB 0.723 32.375 31.700 -0.079 0.000 0.820 452 S N 0.615 116.297 115.700 -0.029 0.000 2.503 452 S HA 0.123 4.593 4.470 0.000 0.000 0.215 452 S C 0.262 174.894 174.600 0.053 0.000 1.003 452 S CA 0.198 58.393 58.200 -0.008 0.000 0.910 452 S CB -0.452 62.735 63.200 -0.021 0.000 0.790 452 S HN 0.584 nan 8.310 nan 0.000 0.514 453 D N -0.500 119.957 120.400 0.095 0.000 2.665 453 D HA 0.157 4.797 4.640 0.000 0.000 0.287 453 D C 0.653 177.096 176.300 0.238 0.000 1.266 453 D CA -0.446 53.660 54.000 0.177 0.000 0.830 453 D CB 0.286 41.131 40.800 0.074 0.000 1.356 453 D HN -0.029 nan 8.370 nan 0.000 0.437 454 E N 0.593 120.889 120.200 0.160 0.000 2.204 454 E HA -0.256 4.094 4.350 0.000 0.000 0.195 454 E C 0.891 177.508 176.600 0.030 0.000 0.990 454 E CA 1.317 57.760 56.400 0.071 0.000 0.821 454 E CB -0.335 29.261 29.700 -0.173 0.000 0.750 454 E HN 0.472 nan 8.360 nan 0.000 0.477 455 N N 1.115 119.825 118.700 0.015 0.000 2.171 455 N HA -0.143 4.597 4.740 0.000 0.000 0.184 455 N C 1.803 177.312 175.510 -0.003 0.000 1.021 455 N CA 1.280 54.330 53.050 0.001 0.000 0.854 455 N CB 0.070 38.555 38.487 -0.002 0.000 0.994 455 N HN 0.057 nan 8.380 nan 0.000 0.426 456 E N 0.131 120.334 120.200 0.006 0.000 2.118 456 E HA -0.186 4.164 4.350 0.000 0.000 0.195 456 E C 2.104 178.680 176.600 -0.040 0.000 0.992 456 E CA 0.659 57.051 56.400 -0.013 0.000 0.804 456 E CB -0.924 28.768 29.700 -0.014 0.000 0.741 456 E HN 0.450 nan 8.360 nan 0.000 0.458 457 C N 0.951 120.237 119.300 -0.024 0.000 2.413 457 C HA -0.147 4.313 4.460 0.000 0.000 0.276 457 C C 2.771 177.666 174.990 -0.158 0.000 1.236 457 C CA 1.001 59.974 59.018 -0.076 0.000 1.735 457 C CB -0.770 26.957 27.740 -0.022 0.000 2.031 457 C HN 0.383 nan 8.230 nan 0.000 0.474 458 R N -0.090 120.335 120.500 -0.125 0.000 2.075 458 R HA -0.041 4.299 4.340 0.000 0.000 0.232 458 R C 1.398 177.613 176.300 -0.142 0.000 1.126 458 R CA 0.701 56.687 56.100 -0.190 0.000 0.963 458 R CB -0.297 29.985 30.300 -0.031 0.000 0.858 458 R HN 0.607 nan 8.270 nan 0.000 0.435 462 Y N 1.342 121.518 120.300 -0.207 0.000 2.128 462 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 462 Y C 2.345 178.477 175.900 0.387 0.000 1.154 462 Y CA 2.891 61.190 58.100 0.331 0.000 1.149 462 Y CB -0.182 38.477 38.460 0.331 0.000 0.976 462 Y HN 0.202 nan 8.280 nan 0.000 0.505 463 T N -0.464 114.294 114.554 0.341 0.000 2.674 463 T HA -0.150 4.200 4.350 0.000 0.000 0.265 463 T C 2.015 176.846 174.700 0.219 0.000 1.039 463 T CA 1.578 63.843 62.100 0.275 0.000 1.150 463 T CB -1.103 67.912 68.868 0.244 0.000 0.864 463 T HN 0.582 nan 8.240 nan 0.000 0.427 464 G N -0.212 108.680 108.800 0.153 0.000 2.432 464 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 464 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 464 G C 1.395 176.417 174.900 0.203 0.000 1.135 464 G CA 0.657 45.854 45.100 0.162 0.000 0.767 464 G HN 0.544 nan 8.290 nan 0.000 0.550 465 Y N 0.886 121.214 120.300 0.047 0.000 2.293 465 Y HA -0.046 4.505 4.550 0.000 0.000 0.291 465 Y C 2.176 177.942 175.900 -0.224 0.000 1.137 465 Y CA 1.552 59.630 58.100 -0.036 0.000 1.202 465 Y CB -0.044 38.448 38.460 0.052 0.000 0.990 465 Y HN 0.413 nan 8.280 nan 0.000 0.537 466 H N -2.233 116.829 119.070 -0.013 0.000 2.520 466 H HA 0.102 4.658 4.556 0.000 0.000 0.284 466 H C -0.910 174.420 175.328 0.003 0.000 1.037 466 H CA -0.137 55.840 56.048 -0.119 0.000 1.168 466 H CB -0.130 29.536 29.762 -0.160 0.000 1.497 466 H HN 0.177 nan 8.280 nan 0.000 0.547 467 Y N 1.755 122.064 120.300 0.015 0.000 2.477 467 Y HA 0.186 4.736 4.550 0.000 0.000 0.349 467 Y C 0.135 176.026 175.900 -0.014 0.000 0.977 467 Y CA -1.078 57.042 58.100 0.033 0.000 1.214 467 Y CB 0.220 38.724 38.460 0.074 0.000 1.124 467 Y HN 0.126 nan 8.280 nan 0.000 0.521 468 N N 4.304 122.773 118.700 -0.384 0.000 2.230 468 N HA -0.027 4.713 4.740 0.000 0.000 0.202 468 N C -0.030 175.218 175.510 -0.436 0.000 1.119 468 N CA 0.355 53.195 53.050 -0.350 0.000 0.851 468 N CB 0.395 38.755 38.487 -0.212 0.000 0.990 468 N HN 0.750 nan 8.380 nan 0.000 0.497 469 D N 0.196 120.122 120.400 -0.790 0.000 2.349 469 D HA 0.135 4.775 4.640 0.000 0.000 0.215 469 D C 1.160 177.272 176.300 -0.312 0.000 1.016 469 D CA 0.450 54.144 54.000 -0.509 0.000 0.870 469 D CB 1.179 41.706 40.800 -0.456 0.000 0.917 469 D HN 0.242 nan 8.370 nan 0.000 0.524 470 G N 1.045 109.670 108.800 -0.292 0.000 2.340 470 G HA2 0.221 4.181 3.960 0.000 0.000 0.299 470 G HA3 0.221 4.181 3.960 0.000 0.000 0.299 470 G C -3.113 171.922 174.900 0.224 0.000 1.291 470 G CA -0.875 44.258 45.100 0.055 0.000 0.841 470 G HN -0.275 nan 8.290 nan 0.000 0.500 471 P HA 0.396 nan 4.420 nan 0.000 0.275 471 P C -0.335 177.165 177.300 0.333 0.000 1.228 471 P CA 0.052 63.335 63.100 0.305 0.000 0.786 471 P CB 1.577 33.474 31.700 0.329 0.000 0.927 472 S N 0.812 116.714 115.700 0.336 0.000 2.569 472 S HA 0.863 5.333 4.470 0.000 0.000 0.280 472 S C -1.071 173.692 174.600 0.272 0.000 1.111 472 S CA -0.915 57.422 58.200 0.228 0.000 0.887 472 S CB 1.880 65.183 63.200 0.171 0.000 1.095 472 S HN 0.658 nan 8.310 nan 0.000 0.476 473 A N 1.203 124.110 122.820 0.145 0.000 2.449 473 A HA 0.806 5.126 4.320 0.000 0.000 0.302 473 A C -1.268 176.323 177.584 0.012 0.000 1.048 473 A CA -0.828 51.288 52.037 0.132 0.000 0.708 473 A CB 1.728 20.757 19.000 0.048 0.000 1.274 473 A HN 1.129 nan 8.150 nan 0.000 0.410 474 V N 2.981 122.903 119.914 0.013 0.000 2.409 474 V HA 0.505 4.625 4.120 0.000 0.000 0.290 474 V C -0.052 176.013 176.094 -0.048 0.000 1.017 474 V CA -0.564 61.721 62.300 -0.025 0.000 0.841 474 V CB 1.334 33.160 31.823 0.004 0.000 1.003 474 V HN 1.026 nan 8.190 nan 0.000 0.426 475 R N 4.568 124.997 120.500 -0.118 0.000 2.460 475 R HA 0.814 5.154 4.340 0.000 0.000 0.303 475 R C -1.326 174.850 176.300 -0.206 0.000 0.968 475 R CA -0.598 55.346 56.100 -0.261 0.000 0.889 475 R CB 1.469 31.624 30.300 -0.242 0.000 1.123 475 R HN 0.664 nan 8.270 nan 0.000 0.455 476 Y N -0.961 119.169 120.300 -0.283 0.000 2.571 476 Y HA 0.656 5.206 4.550 0.000 0.000 0.341 476 Y C -2.976 172.699 175.900 -0.375 0.000 1.076 476 Y CA -3.363 54.475 58.100 -0.436 0.000 1.029 476 Y CB 1.310 39.439 38.460 -0.552 0.000 1.308 476 Y HN 0.494 nan 8.280 nan 0.000 0.461 477 P HA 0.199 nan 4.420 nan 0.000 0.276 477 P C -0.817 176.510 177.300 0.045 0.000 1.261 477 P CA -0.528 62.492 63.100 -0.133 0.000 0.800 477 P CB 1.646 33.284 31.700 -0.103 0.000 1.066 478 R N 0.257 120.766 120.500 0.015 0.000 2.441 478 R HA 0.518 4.858 4.340 0.000 0.000 0.284 478 R C 0.219 176.599 176.300 0.133 0.000 1.070 478 R CA 0.646 56.786 56.100 0.066 0.000 1.047 478 R CB -0.281 30.009 30.300 -0.016 0.000 1.016 478 R HN 0.887 nan 8.270 nan 0.000 0.477 479 G N 2.321 111.216 108.800 0.159 0.000 2.384 479 G HA2 -0.195 3.765 3.960 0.000 0.000 0.668 479 G HA3 -0.195 3.765 3.960 0.000 0.000 0.668 479 G C -1.419 173.548 174.900 0.112 0.000 1.280 479 G CA -0.887 44.289 45.100 0.127 0.000 0.992 479 G HN 0.654 nan 8.290 nan 0.000 0.512 480 N N 0.525 119.246 118.700 0.036 0.000 2.525 480 N HA 0.565 5.305 4.740 0.000 0.000 0.271 480 N C 0.856 176.267 175.510 -0.165 0.000 1.194 480 N CA 0.537 53.548 53.050 -0.065 0.000 0.964 480 N CB 1.374 39.836 38.487 -0.041 0.000 1.126 480 N HN 1.168 nan 8.380 nan 0.000 0.452 481 A N 0.908 123.497 122.820 -0.384 0.000 2.280 481 A HA 0.246 4.566 4.320 0.000 0.000 0.268 481 A C 1.445 178.918 177.584 -0.185 0.000 1.111 481 A CA -0.572 51.148 52.037 -0.529 0.000 0.814 481 A CB 0.101 18.712 19.000 -0.649 0.000 1.093 481 A HN 0.435 nan 8.150 nan 0.000 0.498 482 V N 0.194 120.045 119.914 -0.104 0.000 2.427 482 V HA 0.134 4.254 4.120 0.000 0.000 0.248 482 V C 1.779 177.845 176.094 -0.047 0.000 1.051 482 V CA 2.115 64.394 62.300 -0.036 0.000 1.048 482 V CB -1.252 30.572 31.823 0.002 0.000 0.666 482 V HN 1.964 nan 8.190 nan 0.000 0.456 483 G N -0.406 108.354 108.800 -0.066 0.000 2.145 483 G HA2 -0.157 3.803 3.960 0.000 0.000 0.176 483 G HA3 -0.157 3.803 3.960 0.000 0.000 0.176 483 G C -0.088 174.790 174.900 -0.036 0.000 1.013 483 G CA -0.063 45.006 45.100 -0.052 0.000 0.689 483 G HN 0.369 nan 8.290 nan 0.000 0.506 484 V N 0.099 119.992 119.914 -0.034 0.000 3.214 484 V HA 0.482 4.602 4.120 0.000 0.000 0.306 484 V C 1.120 177.202 176.094 -0.021 0.000 1.078 484 V CA -0.377 61.911 62.300 -0.021 0.000 1.077 484 V CB 1.729 33.544 31.823 -0.013 0.000 1.121 484 V HN 0.474 nan 8.190 nan 0.000 0.468 485 E N 1.365 121.557 120.200 -0.014 0.000 2.338 485 E HA 0.249 4.599 4.350 0.000 0.000 0.272 485 E C -1.165 175.429 176.600 -0.011 0.000 1.029 485 E CA -0.435 55.957 56.400 -0.012 0.000 0.872 485 E CB 0.636 30.330 29.700 -0.009 0.000 1.015 485 E HN 0.491 nan 8.360 nan 0.000 0.417 486 L N 4.767 125.984 121.223 -0.010 0.000 2.265 486 L HA 0.245 4.585 4.340 0.000 0.000 0.288 486 L C 0.568 177.434 176.870 -0.007 0.000 1.058 486 L CA -0.627 54.208 54.840 -0.007 0.000 0.809 486 L CB 0.941 42.998 42.059 -0.003 0.000 1.179 486 L HN 0.618 nan 8.230 nan 0.000 0.429 487 T N 0.701 115.249 114.554 -0.010 0.000 2.928 487 T HA 0.520 4.870 4.350 0.000 0.000 0.284 487 T C -2.373 172.311 174.700 -0.026 0.000 1.008 487 T CA -2.023 60.068 62.100 -0.015 0.000 1.057 487 T CB 1.380 70.239 68.868 -0.015 0.000 1.018 487 T HN 0.328 nan 8.240 nan 0.000 0.493 488 P HA 0.122 nan 4.420 nan 0.000 0.265 488 P C -0.006 177.228 177.300 -0.109 0.000 1.193 488 P CA -0.359 62.708 63.100 -0.055 0.000 0.765 488 P CB 0.397 32.070 31.700 -0.044 0.000 0.823 489 L N 2.032 123.145 121.223 -0.184 0.000 2.559 489 L HA 0.062 4.402 4.340 0.000 0.000 0.282 489 L C 1.126 177.680 176.870 -0.527 0.000 1.232 489 L CA 0.920 55.512 54.840 -0.414 0.000 0.885 489 L CB -0.365 41.297 42.059 -0.660 0.000 1.131 489 L HN 0.557 nan 8.230 nan 0.000 0.498 490 E N 2.809 122.769 120.200 -0.400 0.000 2.363 490 E HA 0.275 4.625 4.350 0.000 0.000 0.281 490 E C -1.366 175.334 176.600 0.166 0.000 0.953 490 E CA -0.914 55.416 56.400 -0.117 0.000 0.778 490 E CB 1.591 31.273 29.700 -0.030 0.000 1.220 490 E HN 0.414 nan 8.360 nan 0.000 0.431 491 K N 2.914 123.529 120.400 0.357 0.000 2.401 491 K HA 0.234 4.554 4.320 0.000 0.000 0.278 491 K C -0.294 176.443 176.600 0.229 0.000 1.018 491 K CA 0.093 56.602 56.287 0.370 0.000 0.981 491 K CB 0.516 33.196 32.500 0.300 0.000 0.933 491 K HN 0.369 nan 8.250 nan 0.000 0.477 492 L N 5.175 126.541 121.223 0.239 0.000 2.307 492 L HA 0.340 4.680 4.340 0.000 0.000 0.282 492 L C -1.871 175.113 176.870 0.190 0.000 1.051 492 L CA -2.385 52.582 54.840 0.212 0.000 0.804 492 L CB 1.159 43.379 42.059 0.267 0.000 1.197 492 L HN 0.466 nan 8.230 nan 0.000 0.431 493 P HA 0.088 nan 4.420 nan 0.000 0.266 493 P C -0.359 176.834 177.300 -0.177 0.000 1.215 493 P CA -0.359 62.741 63.100 -0.001 0.000 0.763 493 P CB 0.493 32.181 31.700 -0.019 0.000 0.806 494 I N 2.921 123.350 120.570 -0.235 0.000 2.845 494 I HA 0.058 4.228 4.170 0.000 0.000 0.296 494 I C 1.814 177.350 176.117 -0.970 0.000 1.216 494 I CA 1.428 62.335 61.300 -0.656 0.000 1.438 494 I CB -0.969 36.847 38.000 -0.306 0.000 1.342 494 I HN 0.763 nan 8.210 nan 0.000 0.577 495 G N 3.982 111.626 108.800 -1.927 0.000 2.221 495 G HA2 -0.242 3.718 3.960 0.000 0.000 0.265 495 G HA3 -0.242 3.718 3.960 0.000 0.000 0.265 495 G C 0.192 174.782 174.900 -0.518 0.000 1.041 495 G CA -0.189 44.342 45.100 -0.950 0.000 0.807 495 G HN 0.450 nan 8.290 nan 0.000 0.502 496 K N 0.263 120.354 120.400 -0.516 0.000 2.413 496 K HA 0.615 4.935 4.320 0.000 0.000 0.257 496 K C 0.702 177.321 176.600 0.032 0.000 0.946 496 K CA 0.088 56.286 56.287 -0.149 0.000 0.823 496 K CB 1.692 34.123 32.500 -0.115 0.000 1.109 496 K HN 0.330 nan 8.250 nan 0.000 0.427 497 G N 1.865 110.680 108.800 0.026 0.000 2.522 497 G HA2 0.641 4.601 3.960 0.000 0.000 0.304 497 G HA3 0.641 4.601 3.960 0.000 0.000 0.304 497 G C -0.791 174.112 174.900 0.004 0.000 1.210 497 G CA -0.559 44.559 45.100 0.030 0.000 0.960 497 G HN 0.556 nan 8.290 nan 0.000 0.497 498 I N -0.095 120.466 120.570 -0.015 0.000 2.569 498 I HA 0.401 4.571 4.170 0.000 0.000 0.290 498 I C -0.720 175.378 176.117 -0.032 0.000 1.088 498 I CA -0.916 60.375 61.300 -0.014 0.000 1.047 498 I CB 2.134 40.135 38.000 0.001 0.000 1.237 498 I HN 0.240 nan 8.210 nan 0.000 0.421 499 V N 8.664 128.563 119.914 -0.024 0.000 2.470 499 V HA 0.197 4.317 4.120 0.000 0.000 0.276 499 V C 0.868 176.951 176.094 -0.019 0.000 1.040 499 V CA -0.239 62.046 62.300 -0.024 0.000 1.008 499 V CB 0.705 32.522 31.823 -0.009 0.000 0.990 499 V HN 0.729 nan 8.190 nan 0.000 0.477 500 K N 3.778 124.162 120.400 -0.026 0.000 2.308 500 K HA 0.217 4.537 4.320 0.000 0.000 0.197 500 K C 0.784 177.377 176.600 -0.012 0.000 1.049 500 K CA 0.427 56.702 56.287 -0.019 0.000 0.991 500 K CB 0.464 32.947 32.500 -0.027 0.000 0.836 500 K HN 0.616 nan 8.250 nan 0.000 0.500 501 R N 0.524 121.018 120.500 -0.010 0.000 2.535 501 R HA 0.294 4.634 4.340 0.000 0.000 0.274 501 R C -1.512 174.796 176.300 0.013 0.000 1.090 501 R CA -0.556 55.544 56.100 0.000 0.000 0.930 501 R CB 1.703 32.001 30.300 -0.003 0.000 1.223 501 R HN -0.138 nan 8.270 nan 0.000 0.441 502 R N 2.536 123.051 120.500 0.025 0.000 2.246 502 R HA 0.464 4.804 4.340 0.000 0.000 0.332 502 R C -0.478 175.855 176.300 0.056 0.000 0.974 502 R CA -0.132 55.998 56.100 0.049 0.000 0.837 502 R CB 1.478 31.800 30.300 0.038 0.000 1.145 502 R HN 0.804 nan 8.270 nan 0.000 0.467 503 G N 2.684 111.541 108.800 0.095 0.000 3.247 503 G HA2 0.369 4.329 3.960 0.000 0.000 0.163 503 G HA3 0.369 4.329 3.960 0.000 0.000 0.163 503 G C -1.049 173.915 174.900 0.107 0.000 1.206 503 G CA -0.435 44.716 45.100 0.086 0.000 0.918 503 G HN 0.629 nan 8.290 nan 0.000 0.625 504 E N -1.835 118.437 120.200 0.120 0.000 2.392 504 E HA 0.508 4.858 4.350 0.000 0.000 0.279 504 E C -0.409 176.288 176.600 0.161 0.000 0.964 504 E CA -0.822 55.627 56.400 0.083 0.000 0.777 504 E CB 2.333 32.047 29.700 0.024 0.000 1.249 504 E HN 0.465 nan 8.360 nan 0.000 0.449 505 K N -0.452 120.023 120.400 0.125 0.000 6.581 505 K HA -0.249 4.071 4.320 0.000 0.000 0.456 505 K C 0.027 176.792 176.600 0.276 0.000 0.402 505 K CA 2.070 58.450 56.287 0.154 0.000 1.893 505 K CB -1.231 31.321 32.500 0.085 0.000 0.843 505 K HN 0.531 nan 8.250 nan 0.000 0.751 506 L N 0.380 121.758 121.223 0.258 0.000 2.346 506 L HA 0.620 4.960 4.340 0.000 0.000 0.276 506 L C -0.807 176.005 176.870 -0.098 0.000 1.006 506 L CA -0.730 54.178 54.840 0.113 0.000 0.817 506 L CB 1.993 44.105 42.059 0.089 0.000 1.272 506 L HN 0.284 nan 8.230 nan 0.000 0.421 507 A N 5.038 127.665 122.820 -0.320 0.000 2.311 507 A HA 0.669 4.989 4.320 0.000 0.000 0.306 507 A C -0.690 176.770 177.584 -0.207 0.000 1.189 507 A CA -0.424 51.340 52.037 -0.454 0.000 0.791 507 A CB 0.576 19.099 19.000 -0.796 0.000 1.172 507 A HN 0.640 nan 8.150 nan 0.000 0.481 508 I N 3.294 123.775 120.570 -0.148 0.000 2.304 508 I HA 0.182 4.352 4.170 0.000 0.000 0.291 508 I C -0.967 175.069 176.117 -0.135 0.000 1.018 508 I CA -0.555 60.679 61.300 -0.111 0.000 1.260 508 I CB 1.179 39.132 38.000 -0.079 0.000 1.390 508 I HN 0.400 nan 8.210 nan 0.000 0.475 509 L N 7.531 128.669 121.223 -0.142 0.000 2.259 509 L HA 0.312 4.652 4.340 0.000 0.000 0.288 509 L C 0.345 177.041 176.870 -0.290 0.000 1.051 509 L CA 0.084 54.785 54.840 -0.232 0.000 0.824 509 L CB 0.310 42.252 42.059 -0.195 0.000 1.206 509 L HN 0.544 nan 8.230 nan 0.000 0.429 510 N N 3.081 121.577 118.700 -0.340 0.000 2.473 510 N HA 0.356 5.096 4.740 0.000 0.000 0.291 510 N C -1.526 173.715 175.510 -0.448 0.000 1.083 510 N CA -0.272 52.620 53.050 -0.263 0.000 0.951 510 N CB 0.961 39.358 38.487 -0.150 0.000 1.164 510 N HN 0.220 nan 8.380 nan 0.000 0.480 511 F N 1.845 121.753 119.950 -0.070 0.000 2.646 511 F HA 0.472 4.999 4.527 0.000 0.000 0.364 511 F C 0.864 176.606 175.800 -0.097 0.000 1.137 511 F CA -0.064 57.888 58.000 -0.080 0.000 1.085 511 F CB 1.307 40.255 39.000 -0.086 0.000 1.331 511 F HN 0.758 nan 8.300 nan 0.000 0.472 512 G N 1.081 109.905 108.800 0.040 0.000 2.409 512 G HA2 -0.113 3.847 3.960 0.000 0.000 0.421 512 G HA3 -0.113 3.847 3.960 0.000 0.000 0.421 512 G C 0.511 175.389 174.900 -0.036 0.000 1.259 512 G CA -0.336 44.752 45.100 -0.021 0.000 1.011 512 G HN 0.698 nan 8.290 nan 0.000 0.497 513 T N -0.557 113.963 114.554 -0.058 0.000 3.215 513 T HA 0.423 4.773 4.350 0.000 0.000 0.254 513 T C 1.411 176.107 174.700 -0.008 0.000 1.149 513 T CA 0.878 62.963 62.100 -0.025 0.000 1.042 513 T CB -0.240 68.602 68.868 -0.044 0.000 0.966 513 T HN 0.575 nan 8.240 nan 0.000 0.534 517 E N 0.748 120.943 120.200 -0.008 0.000 2.047 517 E HA -0.012 4.338 4.350 0.000 0.000 0.191 517 E C 1.884 178.475 176.600 -0.014 0.000 0.987 517 E CA 1.582 57.977 56.400 -0.010 0.000 0.799 517 E CB -0.633 29.060 29.700 -0.012 0.000 0.752 517 E HN 0.392 nan 8.360 nan 0.000 0.449 518 A N 1.583 124.391 122.820 -0.021 0.000 1.940 518 A HA -0.116 4.204 4.320 0.000 0.000 0.219 518 A C 2.403 179.972 177.584 -0.025 0.000 1.176 518 A CA 2.080 54.101 52.037 -0.028 0.000 0.631 518 A CB -0.529 18.447 19.000 -0.039 0.000 0.814 518 A HN 0.261 nan 8.150 nan 0.000 0.446 519 A N -0.216 122.591 122.820 -0.021 0.000 1.930 519 A HA -0.129 4.191 4.320 0.000 0.000 0.217 519 A C 2.091 179.668 177.584 -0.011 0.000 1.175 519 A CA 1.699 53.725 52.037 -0.018 0.000 0.627 519 A CB -0.378 18.613 19.000 -0.015 0.000 0.815 519 A HN 0.555 nan 8.150 nan 0.000 0.443 520 K N -0.338 120.057 120.400 -0.008 0.000 2.057 520 K HA -0.083 4.237 4.320 0.000 0.000 0.207 520 K C 1.850 178.448 176.600 -0.002 0.000 1.049 520 K CA 1.478 57.762 56.287 -0.004 0.000 0.931 520 K CB -0.392 32.106 32.500 -0.003 0.000 0.714 520 K HN 0.315 nan 8.250 nan 0.000 0.440 521 V N 1.480 121.391 119.914 -0.005 0.000 2.343 521 V HA -0.264 3.856 4.120 0.000 0.000 0.247 521 V C 2.393 178.487 176.094 0.001 0.000 1.051 521 V CA 2.016 64.315 62.300 -0.001 0.000 1.036 521 V CB -0.805 31.015 31.823 -0.005 0.000 0.654 521 V HN 0.358 nan 8.190 nan 0.000 0.451 522 A N -0.568 122.249 122.820 -0.005 0.000 1.908 522 A HA -0.245 4.075 4.320 0.000 0.000 0.218 522 A C 2.287 179.873 177.584 0.004 0.000 1.181 522 A CA 1.902 53.937 52.037 -0.004 0.000 0.627 522 A CB -0.469 18.523 19.000 -0.013 0.000 0.818 522 A HN 0.481 nan 8.150 nan 0.000 0.445 523 E N -0.349 119.852 120.200 0.002 0.000 2.072 523 E HA -0.115 4.235 4.350 0.000 0.000 0.191 523 E C 2.403 179.008 176.600 0.008 0.000 0.985 523 E CA 1.218 57.621 56.400 0.005 0.000 0.801 523 E CB -0.362 29.339 29.700 0.002 0.000 0.750 523 E HN 0.547 nan 8.360 nan 0.000 0.452 524 S N -0.122 115.583 115.700 0.008 0.000 2.383 524 S HA -0.047 4.423 4.470 0.000 0.000 0.227 524 S C 1.795 176.404 174.600 0.015 0.000 1.026 524 S CA 0.714 58.920 58.200 0.011 0.000 0.981 524 S CB 0.032 63.238 63.200 0.010 0.000 0.818 524 S HN 0.195 nan 8.310 nan 0.000 0.472 525 L N 1.310 122.544 121.223 0.019 0.000 2.640 525 L HA 0.313 4.653 4.340 0.000 0.000 0.230 525 L C 0.634 177.522 176.870 0.029 0.000 1.123 525 L CA 0.078 54.934 54.840 0.026 0.000 0.900 525 L CB -0.542 41.536 42.059 0.032 0.000 1.146 525 L HN 0.354 nan 8.230 nan 0.000 0.484 526 N N 1.224 119.939 118.700 0.024 0.000 2.725 526 N HA -0.203 4.537 4.740 0.000 0.000 0.251 526 N C -0.252 175.283 175.510 0.042 0.000 1.031 526 N CA 0.709 53.775 53.050 0.028 0.000 0.720 526 N CB -0.480 38.023 38.487 0.026 0.000 0.930 526 N HN 0.445 nan 8.380 nan 0.000 0.543 527 A N -0.164 122.678 122.820 0.037 0.000 2.282 527 A HA 0.690 5.010 4.320 0.000 0.000 0.319 527 A C 0.726 178.330 177.584 0.033 0.000 1.121 527 A CA 0.061 52.125 52.037 0.044 0.000 0.836 527 A CB 0.472 19.484 19.000 0.020 0.000 1.146 527 A HN 0.716 nan 8.150 nan 0.000 0.494 528 T N -0.601 113.976 114.554 0.039 0.000 2.913 528 T HA 0.467 4.817 4.350 0.000 0.000 0.297 528 T C -0.362 174.308 174.700 -0.050 0.000 1.029 528 T CA -0.232 61.881 62.100 0.022 0.000 1.104 528 T CB 0.539 69.445 68.868 0.065 0.000 0.964 528 T HN 0.911 nan 8.240 nan 0.000 0.532 529 L N 3.358 124.557 121.223 -0.041 0.000 2.386 529 L HA 0.813 5.153 4.340 0.000 0.000 0.271 529 L C -0.914 175.913 176.870 -0.071 0.000 0.993 529 L CA -0.944 53.859 54.840 -0.062 0.000 0.819 529 L CB 1.950 43.983 42.059 -0.044 0.000 1.294 529 L HN 0.815 nan 8.230 nan 0.000 0.414 530 V N 3.892 123.743 119.914 -0.105 0.000 2.760 530 V HA 0.635 4.755 4.120 0.000 0.000 0.309 530 V C -1.221 174.775 176.094 -0.163 0.000 1.077 530 V CA -0.381 61.849 62.300 -0.116 0.000 0.910 530 V CB 1.943 33.694 31.823 -0.120 0.000 1.008 530 V HN 0.923 nan 8.190 nan 0.000 0.424 534 F N 1.081 121.073 119.950 0.069 0.000 2.421 534 F HA 0.321 4.848 4.527 0.000 0.000 0.337 534 F C 1.297 177.224 175.800 0.211 0.000 1.105 534 F CA -0.601 57.455 58.000 0.093 0.000 1.049 534 F CB 1.787 40.807 39.000 0.033 0.000 1.139 534 F HN -0.215 nan 8.300 nan 0.000 0.479 535 V N 1.576 121.632 119.914 0.237 0.000 2.992 535 V HA 0.066 4.186 4.120 0.000 0.000 0.250 535 V C 0.243 176.378 176.094 0.069 0.000 1.090 535 V CA 0.874 63.212 62.300 0.064 0.000 1.101 535 V CB -0.131 31.609 31.823 -0.137 0.000 0.743 535 V HN 0.678 nan 8.190 nan 0.000 0.468 536 K N 0.869 121.348 120.400 0.131 0.000 2.575 536 K HA 0.312 4.632 4.320 0.000 0.000 0.255 536 K C -3.121 173.570 176.600 0.152 0.000 0.953 536 K CA -1.428 54.920 56.287 0.102 0.000 0.840 536 K CB 2.661 35.184 32.500 0.038 0.000 1.303 536 K HN -0.087 nan 8.250 nan 0.000 0.438 537 P HA 0.138 nan 4.420 nan 0.000 0.278 537 P C -0.405 176.932 177.300 0.062 0.000 1.238 537 P CA -0.425 62.700 63.100 0.041 0.000 0.794 537 P CB 0.950 32.644 31.700 -0.011 0.000 0.955 538 L N 1.877 123.145 121.223 0.074 0.000 2.453 538 L HA 0.159 4.499 4.340 0.000 0.000 0.261 538 L C 1.245 178.145 176.870 0.051 0.000 1.179 538 L CA -0.081 54.824 54.840 0.110 0.000 0.813 538 L CB 0.076 42.205 42.059 0.117 0.000 1.110 538 L HN 0.357 nan 8.230 nan 0.000 0.466 539 D N 1.682 122.114 120.400 0.054 0.000 2.508 539 D HA 0.020 4.660 4.640 0.000 0.000 0.224 539 D C 0.958 177.263 176.300 0.008 0.000 1.171 539 D CA 0.104 54.104 54.000 0.001 0.000 1.006 539 D CB 0.539 41.335 40.800 -0.007 0.000 1.073 539 D HN 0.472 nan 8.370 nan 0.000 0.513 540 E N 1.638 121.843 120.200 0.008 0.000 2.077 540 E HA -0.210 4.140 4.350 0.000 0.000 0.193 540 E C 1.829 178.398 176.600 -0.052 0.000 0.989 540 E CA 1.134 57.533 56.400 -0.001 0.000 0.800 540 E CB 0.090 29.813 29.700 0.038 0.000 0.746 540 E HN 0.524 nan 8.360 nan 0.000 0.452 541 A N 1.774 124.568 122.820 -0.043 0.000 1.883 541 A HA -0.177 4.143 4.320 0.000 0.000 0.217 541 A C 2.225 179.782 177.584 -0.044 0.000 1.186 541 A CA 1.046 53.051 52.037 -0.053 0.000 0.624 541 A CB -0.762 18.217 19.000 -0.034 0.000 0.822 541 A HN 0.228 nan 8.150 nan 0.000 0.444 542 L N -0.399 120.806 121.223 -0.031 0.000 2.042 542 L HA -0.193 4.147 4.340 0.000 0.000 0.210 542 L C 2.450 179.306 176.870 -0.023 0.000 1.076 542 L CA 1.575 56.401 54.840 -0.024 0.000 0.749 542 L CB -0.291 41.753 42.059 -0.025 0.000 0.893 542 L HN 0.458 nan 8.230 nan 0.000 0.432 543 I N -0.468 120.088 120.570 -0.023 0.000 2.179 543 I HA -0.355 3.815 4.170 0.000 0.000 0.242 543 I C 2.378 178.478 176.117 -0.027 0.000 1.088 543 I CA 1.317 62.608 61.300 -0.016 0.000 1.357 543 I CB -0.289 37.713 38.000 0.004 0.000 1.051 543 I HN 0.266 nan 8.210 nan 0.000 0.409 544 L N 0.221 121.402 121.223 -0.070 0.000 2.093 544 L HA -0.137 4.203 4.340 0.000 0.000 0.208 544 L C 1.682 178.530 176.870 -0.037 0.000 1.085 544 L CA 0.684 55.469 54.840 -0.092 0.000 0.755 544 L CB -0.515 41.426 42.059 -0.197 0.000 0.904 544 L HN 0.325 nan 8.230 nan 0.000 0.435 548 A N 0.106 122.965 122.820 0.064 0.000 2.067 548 A HA 0.252 4.572 4.320 0.000 0.000 0.217 548 A C 1.896 179.495 177.584 0.024 0.000 1.156 548 A CA 2.092 54.150 52.037 0.036 0.000 0.683 548 A CB -0.392 18.616 19.000 0.014 0.000 0.808 548 A HN 0.578 nan 8.150 nan 0.000 0.455 549 S N -0.890 114.844 115.700 0.056 0.000 2.558 549 S HA 0.181 4.651 4.470 0.000 0.000 0.217 549 S C 0.053 174.427 174.600 -0.376 0.000 0.975 549 S CA 0.112 58.249 58.200 -0.106 0.000 0.912 549 S CB -0.144 63.007 63.200 -0.082 0.000 0.776 549 S HN 0.760 nan 8.310 nan 0.000 0.526 550 H N -0.616 118.462 119.070 0.013 0.000 2.943 550 H HA 0.398 4.954 4.556 0.000 0.000 0.323 550 H C 0.443 175.786 175.328 0.025 0.000 1.296 550 H CA -0.804 55.256 56.048 0.020 0.000 1.155 550 H CB 0.778 30.557 29.762 0.029 0.000 1.882 550 H HN -0.080 nan 8.280 nan 0.000 0.553 551 E N -0.043 120.258 120.200 0.169 0.000 2.190 551 E HA 0.392 4.742 4.350 0.000 0.000 0.191 551 E C -0.071 176.598 176.600 0.114 0.000 0.978 551 E CA 0.560 57.018 56.400 0.096 0.000 0.839 551 E CB 0.712 30.446 29.700 0.056 0.000 0.787 551 E HN 0.467 nan 8.360 nan 0.000 0.473 552 A N 0.652 123.570 122.820 0.163 0.000 2.609 552 A HA 0.665 4.985 4.320 0.000 0.000 0.291 552 A C -1.536 176.149 177.584 0.168 0.000 1.096 552 A CA -0.701 51.460 52.037 0.207 0.000 0.684 552 A CB 1.155 20.328 19.000 0.287 0.000 1.282 552 A HN 0.049 nan 8.150 nan 0.000 0.412 553 L N 0.426 121.748 121.223 0.166 0.000 2.341 553 L HA 0.849 5.189 4.340 0.000 0.000 0.267 553 L C -0.817 176.047 176.870 -0.009 0.000 1.009 553 L CA -1.160 53.703 54.840 0.039 0.000 0.819 553 L CB 2.020 44.089 42.059 0.016 0.000 1.323 553 L HN 0.583 nan 8.230 nan 0.000 0.425 554 V N 0.963 120.835 119.914 -0.070 0.000 2.623 554 V HA 0.575 4.695 4.120 0.000 0.000 0.304 554 V C -0.389 175.649 176.094 -0.093 0.000 1.054 554 V CA -0.114 62.103 62.300 -0.139 0.000 0.882 554 V CB 2.232 33.984 31.823 -0.119 0.000 1.002 554 V HN 0.877 nan 8.190 nan 0.000 0.424 555 T N 3.861 118.366 114.554 -0.082 0.000 2.867 555 T HA 0.807 5.157 4.350 0.000 0.000 0.282 555 T C -0.676 174.029 174.700 0.008 0.000 1.000 555 T CA -0.693 61.422 62.100 0.024 0.000 1.042 555 T CB 1.606 70.536 68.868 0.104 0.000 0.973 555 T HN 0.653 nan 8.240 nan 0.000 0.465 556 V N 3.589 123.545 119.914 0.071 0.000 2.531 556 V HA 0.685 4.805 4.120 0.000 0.000 0.301 556 V C -0.375 175.784 176.094 0.109 0.000 1.034 556 V CA -0.703 61.616 62.300 0.032 0.000 0.865 556 V CB 1.251 33.066 31.823 -0.013 0.000 0.995 556 V HN 1.143 nan 8.190 nan 0.000 0.424 557 E N 2.840 123.054 120.200 0.024 0.000 2.375 557 E HA 0.446 4.796 4.350 0.000 0.000 0.280 557 E C -1.003 175.549 176.600 -0.081 0.000 0.972 557 E CA -0.865 55.533 56.400 -0.004 0.000 0.782 557 E CB 2.330 31.985 29.700 -0.075 0.000 1.229 557 E HN 0.563 nan 8.360 nan 0.000 0.439 558 E N 2.338 122.477 120.200 -0.101 0.000 2.360 558 E HA 0.236 4.586 4.350 0.000 0.000 0.253 558 E C -1.199 175.287 176.600 -0.190 0.000 1.189 558 E CA -0.067 56.252 56.400 -0.135 0.000 1.252 558 E CB 0.012 29.640 29.700 -0.119 0.000 1.408 558 E HN 0.475 nan 8.360 nan 0.000 0.464 559 N N 0.078 118.652 118.700 -0.210 0.000 2.825 559 N HA 0.448 5.188 4.740 0.000 0.000 0.253 559 N C -1.488 173.872 175.510 -0.250 0.000 1.426 559 N CA -0.514 52.377 53.050 -0.265 0.000 0.851 559 N CB 1.412 39.745 38.487 -0.257 0.000 1.470 559 N HN 0.165 nan 8.380 nan 0.000 0.517 560 A N 1.433 124.093 122.820 -0.266 0.000 2.565 560 A HA 0.219 4.539 4.320 0.000 0.000 0.237 560 A C 0.578 178.075 177.584 -0.144 0.000 1.053 560 A CA 0.096 52.027 52.037 -0.176 0.000 0.755 560 A CB -0.626 18.367 19.000 -0.010 0.000 0.980 560 A HN 0.608 nan 8.150 nan 0.000 0.506 564 G N 0.058 108.782 108.800 -0.126 0.000 2.494 564 G HA2 0.567 4.527 3.960 0.000 0.000 0.270 564 G HA3 0.567 4.527 3.960 0.000 0.000 0.270 564 G C 1.490 176.232 174.900 -0.264 0.000 1.423 564 G CA 0.444 45.427 45.100 -0.194 0.000 1.055 564 G HN 0.782 nan 8.290 nan 0.000 0.536 565 A N -0.743 121.825 122.820 -0.420 0.000 1.865 565 A HA 0.047 4.367 4.320 0.000 0.000 0.217 565 A C 2.625 179.893 177.584 -0.528 0.000 1.191 565 A CA 2.535 54.139 52.037 -0.722 0.000 0.623 565 A CB -1.327 16.775 19.000 -1.497 0.000 0.826 565 A HN 1.109 nan 8.150 nan 0.000 0.444 566 G N -1.018 107.578 108.800 -0.341 0.000 2.442 566 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 566 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 566 G C 1.911 176.758 174.900 -0.088 0.000 1.141 566 G CA 1.570 46.605 45.100 -0.109 0.000 0.763 566 G HN 0.580 nan 8.290 nan 0.000 0.554 567 S N 0.429 116.059 115.700 -0.117 0.000 2.383 567 S HA -0.025 4.445 4.470 0.000 0.000 0.229 567 S C 2.503 177.070 174.600 -0.055 0.000 1.030 567 S CA 1.861 60.016 58.200 -0.076 0.000 1.002 567 S CB -0.657 62.495 63.200 -0.081 0.000 0.829 567 S HN 0.477 nan 8.310 nan 0.000 0.467 568 G N 0.584 109.332 108.800 -0.086 0.000 2.422 568 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 568 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 568 G C 1.466 176.368 174.900 0.004 0.000 1.146 568 G CA 1.004 46.075 45.100 -0.048 0.000 0.769 568 G HN 0.471 nan 8.290 nan 0.000 0.547 569 V N 1.738 121.662 119.914 0.017 0.000 2.343 569 V HA -0.213 3.907 4.120 0.000 0.000 0.247 569 V C 2.678 178.803 176.094 0.051 0.000 1.051 569 V CA 1.894 64.235 62.300 0.068 0.000 1.036 569 V CB -0.485 31.402 31.823 0.107 0.000 0.654 569 V HN 0.336 nan 8.190 nan 0.000 0.451 570 N N 0.389 119.106 118.700 0.030 0.000 2.104 570 N HA -0.203 4.537 4.740 0.000 0.000 0.190 570 N C 1.796 177.333 175.510 0.044 0.000 1.024 570 N CA 1.661 54.732 53.050 0.035 0.000 0.853 570 N CB -0.378 38.121 38.487 0.019 0.000 1.008 570 N HN 0.614 nan 8.380 nan 0.000 0.424 571 E N 0.357 120.577 120.200 0.034 0.000 2.085 571 E HA -0.108 4.242 4.350 0.000 0.000 0.194 571 E C 1.994 178.634 176.600 0.067 0.000 0.994 571 E CA 0.858 57.281 56.400 0.038 0.000 0.801 571 E CB 0.004 29.718 29.700 0.022 0.000 0.743 571 E HN 0.081 nan 8.360 nan 0.000 0.453 572 V N 1.671 121.639 119.914 0.091 0.000 2.261 572 V HA -0.187 3.933 4.120 0.000 0.000 0.246 572 V C 1.650 177.879 176.094 0.225 0.000 1.047 572 V CA 1.053 63.453 62.300 0.166 0.000 1.015 572 V CB -0.425 31.479 31.823 0.134 0.000 0.642 572 V HN 0.170 nan 8.190 nan 0.000 0.446 576 H N -0.027 119.054 119.070 0.017 0.000 2.539 576 H HA 0.221 4.777 4.556 0.000 0.000 0.269 576 H C 0.826 176.165 175.328 0.018 0.000 0.980 576 H CA 0.794 56.852 56.048 0.017 0.000 1.152 576 H CB 0.294 30.067 29.762 0.019 0.000 1.407 576 H HN 0.563 nan 8.280 nan 0.000 0.564 577 R N 1.067 121.630 120.500 0.105 0.000 3.641 577 R HA -0.170 4.170 4.340 0.000 0.000 0.286 577 R C -0.817 175.529 176.300 0.077 0.000 1.153 577 R CA 0.427 56.570 56.100 0.071 0.000 0.775 577 R CB -1.071 29.257 30.300 0.047 0.000 1.215 577 R HN 0.023 nan 8.270 nan 0.000 0.474 578 K N 0.817 121.273 120.400 0.093 0.000 2.724 578 K HA 0.246 4.566 4.320 0.000 0.000 0.198 578 K C -2.320 174.320 176.600 0.066 0.000 1.099 578 K CA -1.533 54.796 56.287 0.070 0.000 1.025 578 K CB 1.150 33.687 32.500 0.062 0.000 1.509 578 K HN 0.121 nan 8.250 nan 0.000 0.564 579 P HA -0.022 nan 4.420 nan 0.000 0.256 579 P C -0.152 177.188 177.300 0.066 0.000 1.688 579 P CA -0.213 62.925 63.100 0.063 0.000 1.162 579 P CB 0.087 31.820 31.700 0.054 0.000 1.870 580 V N 1.888 121.848 119.914 0.077 0.000 2.539 580 V HA 0.573 4.693 4.120 0.000 0.000 0.292 580 V C -2.239 173.933 176.094 0.130 0.000 1.045 580 V CA -2.765 59.588 62.300 0.088 0.000 0.945 580 V CB 0.977 32.854 31.823 0.090 0.000 0.993 580 V HN 0.196 nan 8.190 nan 0.000 0.464 581 P HA 0.234 nan 4.420 nan 0.000 0.268 581 P C -0.764 176.809 177.300 0.454 0.000 1.205 581 P CA 0.081 63.361 63.100 0.300 0.000 0.771 581 P CB 1.180 32.989 31.700 0.182 0.000 0.858 582 V N 4.042 124.184 119.914 0.380 0.000 2.588 582 V HA 0.234 4.354 4.120 0.000 0.000 0.304 582 V C 0.025 175.931 176.094 -0.313 0.000 1.042 582 V CA -0.843 61.510 62.300 0.087 0.000 0.877 582 V CB 1.771 33.612 31.823 0.030 0.000 0.996 582 V HN 0.402 nan 8.190 nan 0.000 0.425 583 L N 4.781 125.508 121.223 -0.827 0.000 2.259 583 L HA 0.495 4.835 4.340 0.000 0.000 0.288 583 L C 0.088 176.635 176.870 -0.539 0.000 1.051 583 L CA 0.179 54.303 54.840 -1.194 0.000 0.824 583 L CB 0.326 41.384 42.059 -1.669 0.000 1.206 583 L HN 0.666 nan 8.230 nan 0.000 0.429 584 N N 6.334 124.808 118.700 -0.377 0.000 2.402 584 N HA 0.315 5.055 4.740 0.000 0.000 0.252 584 N C -0.750 174.636 175.510 -0.206 0.000 1.118 584 N CA -0.086 52.832 53.050 -0.221 0.000 0.945 584 N CB 0.586 38.978 38.487 -0.159 0.000 1.147 584 N HN 0.552 nan 8.380 nan 0.000 0.495 585 I N 2.127 122.596 120.570 -0.168 0.000 2.336 585 I HA 0.508 4.678 4.170 0.000 0.000 0.292 585 I C 0.989 177.037 176.117 -0.115 0.000 0.991 585 I CA -0.203 61.014 61.300 -0.139 0.000 1.227 585 I CB 1.220 39.149 38.000 -0.119 0.000 1.366 585 I HN 0.597 nan 8.210 nan 0.000 0.466 586 G N 5.813 114.537 108.800 -0.126 0.000 2.494 586 G HA2 0.397 4.357 3.960 0.000 0.000 0.308 586 G HA3 0.397 4.357 3.960 0.000 0.000 0.308 586 G C -1.324 173.478 174.900 -0.164 0.000 1.263 586 G CA -0.924 44.093 45.100 -0.138 0.000 0.840 586 G HN 0.335 nan 8.290 nan 0.000 0.479 587 L N 2.642 123.745 121.223 -0.200 0.000 2.397 587 L HA 0.351 4.691 4.340 0.000 0.000 0.271 587 L C -1.502 175.191 176.870 -0.296 0.000 1.148 587 L CA -1.424 53.262 54.840 -0.258 0.000 0.825 587 L CB 1.071 42.956 42.059 -0.291 0.000 1.117 587 L HN 0.345 nan 8.230 nan 0.000 0.456 588 P HA -0.010 nan 4.420 nan 0.000 0.274 588 P C -0.672 176.331 177.300 -0.495 0.000 1.256 588 P CA -0.397 62.422 63.100 -0.468 0.000 0.795 588 P CB 0.717 32.024 31.700 -0.654 0.000 1.038 589 D N 0.145 120.380 120.400 -0.275 0.000 2.977 589 D HA 0.185 4.825 4.640 0.000 0.000 0.241 589 D C -0.735 175.525 176.300 -0.067 0.000 1.206 589 D CA 0.036 53.945 54.000 -0.152 0.000 0.902 589 D CB -1.478 39.292 40.800 -0.050 0.000 1.131 589 D HN 0.208 nan 8.370 nan 0.000 0.447 590 F N -2.051 117.832 119.950 -0.113 0.000 2.641 590 F HA 0.485 5.012 4.527 0.000 0.000 0.308 590 F C -1.270 174.474 175.800 -0.092 0.000 1.105 590 F CA -1.923 56.008 58.000 -0.116 0.000 0.964 590 F CB 0.182 39.187 39.000 0.009 0.000 1.294 590 F HN -0.336 nan 8.300 nan 0.000 0.442 591 F N 3.938 124.148 119.950 0.433 0.000 2.543 591 F HA 0.318 4.845 4.527 0.000 0.000 0.375 591 F C 0.978 177.023 175.800 0.408 0.000 1.075 591 F CA -0.623 57.593 58.000 0.361 0.000 1.225 591 F CB 0.464 39.675 39.000 0.352 0.000 1.099 591 F HN 0.606 nan 8.300 nan 0.000 0.561 592 I N 3.587 124.397 120.570 0.400 0.000 2.441 592 I HA 0.427 4.597 4.170 0.000 0.000 0.287 592 I C -2.658 173.601 176.117 0.236 0.000 1.049 592 I CA -2.058 59.434 61.300 0.322 0.000 1.381 592 I CB 0.785 38.865 38.000 0.133 0.000 1.409 592 I HN 0.273 nan 8.210 nan 0.000 0.523 593 P HA 0.012 nan 4.420 nan 0.000 0.271 593 P C -0.882 176.407 177.300 -0.018 0.000 1.233 593 P CA -0.257 62.853 63.100 0.016 0.000 0.789 593 P CB 0.410 32.083 31.700 -0.045 0.000 0.951 594 Q N 0.778 120.513 119.800 -0.108 0.000 2.417 594 Q HA 0.504 4.844 4.340 0.000 0.000 0.241 594 Q C 0.035 175.980 176.000 -0.090 0.000 1.008 594 Q CA -0.284 55.462 55.803 -0.095 0.000 0.901 594 Q CB 0.220 28.860 28.738 -0.163 0.000 1.259 594 Q HN 0.673 nan 8.270 nan 0.000 0.489 595 G N 0.159 108.921 108.800 -0.062 0.000 2.352 595 G HA2 0.089 4.049 3.960 0.000 0.000 0.303 595 G HA3 0.089 4.049 3.960 0.000 0.000 0.303 595 G C -0.908 173.974 174.900 -0.029 0.000 1.593 595 G CA -0.364 44.704 45.100 -0.052 0.000 0.963 595 G HN 0.708 nan 8.290 nan 0.000 0.685 596 T N 0.039 114.578 114.554 -0.025 0.000 2.908 596 T HA 0.103 4.453 4.350 0.000 0.000 0.325 596 T C 1.944 176.639 174.700 -0.008 0.000 1.092 596 T CA 1.206 63.298 62.100 -0.013 0.000 1.125 596 T CB 0.440 69.301 68.868 -0.011 0.000 1.016 596 T HN 0.560 nan 8.240 nan 0.000 0.550 597 Q N 1.930 121.728 119.800 -0.003 0.000 2.077 597 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 597 Q C 2.337 178.334 176.000 -0.004 0.000 0.989 597 Q CA 1.947 57.748 55.803 -0.003 0.000 0.853 597 Q CB -0.043 28.697 28.738 0.003 0.000 0.907 597 Q HN 0.761 nan 8.270 nan 0.000 0.418 598 E N 0.929 121.128 120.200 -0.002 0.000 2.058 598 E HA -0.134 4.216 4.350 0.000 0.000 0.194 598 E C 0.506 177.104 176.600 -0.004 0.000 0.997 598 E CA 0.552 56.951 56.400 -0.002 0.000 0.801 598 E CB 0.022 29.722 29.700 -0.001 0.000 0.746 598 E HN 0.387 nan 8.360 nan 0.000 0.450 602 A N 1.440 124.258 122.820 -0.003 0.000 1.930 602 A HA -0.150 4.170 4.320 0.000 0.000 0.217 602 A C 1.809 179.397 177.584 0.007 0.000 1.175 602 A CA 1.835 53.872 52.037 0.000 0.000 0.627 602 A CB -0.329 18.671 19.000 0.000 0.000 0.815 602 A HN 0.391 nan 8.150 nan 0.000 0.443 603 E N -0.209 119.998 120.200 0.012 0.000 2.204 603 E HA -0.063 4.287 4.350 0.000 0.000 0.194 603 E C 1.496 178.121 176.600 0.042 0.000 0.989 603 E CA 0.707 57.122 56.400 0.025 0.000 0.824 603 E CB -0.138 29.579 29.700 0.029 0.000 0.756 603 E HN 0.622 nan 8.360 nan 0.000 0.477 604 L N -0.822 120.419 121.223 0.029 0.000 2.567 604 L HA 0.264 4.604 4.340 0.000 0.000 0.225 604 L C 1.334 178.205 176.870 0.002 0.000 1.119 604 L CA 0.389 55.244 54.840 0.024 0.000 0.871 604 L CB 0.355 42.406 42.059 -0.014 0.000 1.036 604 L HN 0.389 nan 8.230 nan 0.000 0.459 605 G N 0.590 109.390 108.800 0.001 0.000 2.132 605 G HA2 -0.252 3.708 3.960 0.000 0.000 0.228 605 G HA3 -0.252 3.708 3.960 0.000 0.000 0.228 605 G C 0.440 175.328 174.900 -0.020 0.000 1.000 605 G CA -0.129 44.968 45.100 -0.006 0.000 0.693 605 G HN 0.279 nan 8.290 nan 0.000 0.515 606 L N 0.456 121.664 121.223 -0.025 0.000 2.737 606 L HA 0.293 4.633 4.340 0.000 0.000 0.236 606 L C 0.793 177.649 176.870 -0.022 0.000 1.219 606 L CA -0.306 54.514 54.840 -0.033 0.000 1.021 606 L CB -0.001 42.031 42.059 -0.044 0.000 1.291 606 L HN 0.240 nan 8.230 nan 0.000 0.470 607 D N -0.005 120.387 120.400 -0.015 0.000 2.294 607 D HA 0.269 4.909 4.640 0.000 0.000 0.250 607 D C 0.862 177.157 176.300 -0.008 0.000 1.058 607 D CA 0.251 54.246 54.000 -0.009 0.000 0.950 607 D CB 2.431 43.229 40.800 -0.004 0.000 1.158 607 D HN 0.071 nan 8.370 nan 0.000 0.453 608 A N 2.531 125.348 122.820 -0.006 0.000 1.877 608 A HA -0.099 4.221 4.320 0.000 0.000 0.216 608 A C 2.023 179.607 177.584 -0.000 0.000 1.186 608 A CA 2.216 54.251 52.037 -0.004 0.000 0.620 608 A CB -0.798 18.201 19.000 -0.003 0.000 0.822 608 A HN 0.627 nan 8.150 nan 0.000 0.443 609 A N -0.238 122.583 122.820 0.002 0.000 1.930 609 A HA 0.310 4.630 4.320 0.000 0.000 0.217 609 A C 1.747 179.335 177.584 0.007 0.000 1.175 609 A CA 1.335 53.375 52.037 0.006 0.000 0.627 609 A CB -1.366 17.637 19.000 0.006 0.000 0.815 609 A HN 0.817 nan 8.150 nan 0.000 0.443 613 A N 1.739 124.576 122.820 0.029 0.000 1.933 613 A HA -0.162 4.158 4.320 0.000 0.000 0.218 613 A C 1.941 179.555 177.584 0.051 0.000 1.175 613 A CA 1.817 53.875 52.037 0.036 0.000 0.628 613 A CB -0.367 18.650 19.000 0.027 0.000 0.814 613 A HN 0.169 nan 8.150 nan 0.000 0.444 614 K N -0.533 119.891 120.400 0.041 0.000 2.057 614 K HA -0.041 4.279 4.320 0.000 0.000 0.207 614 K C 1.802 178.463 176.600 0.102 0.000 1.049 614 K CA 1.486 57.803 56.287 0.049 0.000 0.931 614 K CB -0.329 32.171 32.500 -0.001 0.000 0.714 614 K HN 0.543 nan 8.250 nan 0.000 0.440 615 I N 1.245 121.872 120.570 0.095 0.000 2.179 615 I HA -0.301 3.869 4.170 0.000 0.000 0.242 615 I C 2.184 178.433 176.117 0.220 0.000 1.088 615 I CA 1.119 62.526 61.300 0.177 0.000 1.357 615 I CB -0.198 37.873 38.000 0.119 0.000 1.051 615 I HN 0.092 nan 8.210 nan 0.000 0.409 616 K N 1.122 121.601 120.400 0.130 0.000 2.020 616 K HA -0.188 4.132 4.320 0.000 0.000 0.212 616 K C 2.227 178.888 176.600 0.101 0.000 1.050 616 K CA 1.849 58.194 56.287 0.097 0.000 0.929 616 K CB -0.825 31.712 32.500 0.062 0.000 0.714 616 K HN 0.338 nan 8.250 nan 0.000 0.443 617 A N 0.481 123.368 122.820 0.111 0.000 1.940 617 A HA -0.198 4.122 4.320 0.000 0.000 0.219 617 A C 2.096 179.771 177.584 0.152 0.000 1.176 617 A CA 1.605 53.706 52.037 0.106 0.000 0.631 617 A CB -0.908 18.152 19.000 0.101 0.000 0.814 617 A HN 0.566 nan 8.150 nan 0.000 0.446 618 W N 0.393 121.697 121.300 0.006 0.000 2.388 618 W HA -0.057 4.603 4.660 0.000 0.000 0.294 618 W C 1.628 178.151 176.519 0.007 0.000 1.212 618 W CA 1.555 58.904 57.345 0.006 0.000 1.271 618 W CB -0.288 29.175 29.460 0.005 0.000 1.126 618 W HN 0.235 nan 8.180 nan 0.000 0.535 619 L N 0.541 121.749 121.223 -0.024 0.000 2.313 619 L HA -0.014 4.326 4.340 0.000 0.000 0.214 619 L C 2.445 179.222 176.870 -0.155 0.000 1.119 619 L CA 0.911 55.628 54.840 -0.205 0.000 0.809 619 L CB -0.972 41.056 42.059 -0.052 0.000 0.933 619 L HN 0.046 nan 8.230 nan 0.000 0.449 620 A N -0.294 122.485 122.820 -0.070 0.000 2.206 620 A HA 0.125 4.445 4.320 0.000 0.000 0.211 620 A C 1.236 178.779 177.584 -0.069 0.000 1.158 620 A CA 0.155 52.162 52.037 -0.050 0.000 0.761 620 A CB -0.284 18.711 19.000 -0.007 0.000 0.801 620 A HN 0.226 nan 8.150 nan 0.000 0.473 621 L N 0.000 121.153 121.223 -0.116 0.000 2.949 621 L HA 0.000 4.340 4.340 0.000 0.000 0.249 621 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 621 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 621 L HN 0.000 nan 8.230 nan 0.000 0.502