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 1n8t_1_B DATA FIRST_RESID 1 DATA SEQUENCE AALTRNPQFQ KLQQWHREHG SELNLRHLFD TDKERFNHFS LTLNTNHGHI DATA SEQUENCE LLDYSKNLVT EEVMHMLLDL AKSRGVEAAR ESMFNGEKIN STEDRAVLHV DATA SEQUENCE ALRNRSNTPI VVDGKDVMPE VNKVLDKMKA FCQRVRSGDW KGYTGKTITD DATA SEQUENCE VINIGIGGSD LGPLMVTEAL KPYSSGGPRV WFVSNIDGTH IAKTLACLNP DATA SEQUENCE ESSLFIIASK TFTTQETITN AETAKDWFLL SAKDPSTVAK HFVALSTNTA DATA SEQUENCE KVKEFGIDPQ NMFEFWDWVG GRYSLWSAIG LSIALHVGFD NFEQLLSGAH DATA SEQUENCE WMDQHFRTTP LEKNAPVLLA MLGIWYINCF GCETQAVLPY DQYLHRFAAY DATA SEQUENCE FQQGDMESNG KYITKSGARV DHQTGPIVWG EPGTNGQHAF YQLIHQGTKM DATA SEQUENCE IPCDFLIPVQ TQHPIRKGLH HKILLANFLA QTEALMKGKS TEEARKELQA DATA SEQUENCE AGKSPEDLMK LLPHKVFEGN RPTNSIVFTK LTPFILGALI AMYEHKIFVQ DATA SEQUENCE GVVWDINSFD QWGVELGKQL AKKIEPELDG SSPVTSHDSS TNGLINFIKQ DATA SEQUENCE QREAKIQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.620 177.584 0.060 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.043 19.000 0.071 0.000 0.831 2 A N 2.075 124.923 122.820 0.047 0.000 1.873 2 A HA -0.072 4.245 4.320 -0.004 0.000 0.218 2 A C 1.997 179.563 177.584 -0.030 0.000 1.193 2 A CA 1.921 53.968 52.037 0.018 0.000 0.629 2 A CB -0.714 18.294 19.000 0.013 0.000 0.826 2 A HN 1.296 nan 8.150 nan 0.000 0.447 3 L N -0.634 120.524 121.223 -0.109 0.000 1.978 3 L HA -0.248 4.090 4.340 -0.004 0.000 0.218 3 L C 2.726 179.371 176.870 -0.375 0.000 1.075 3 L CA 2.527 57.127 54.840 -0.401 0.000 0.767 3 L CB -0.897 40.671 42.059 -0.818 0.000 0.890 3 L HN 0.445 nan 8.230 nan 0.000 0.434 4 T N -0.569 113.879 114.554 -0.176 0.000 2.849 4 T HA -0.197 4.151 4.350 -0.004 0.000 0.270 4 T C 1.736 176.551 174.700 0.193 0.000 1.066 4 T CA 1.162 63.336 62.100 0.124 0.000 1.130 4 T CB -0.206 68.773 68.868 0.184 0.000 0.864 4 T HN 0.382 nan 8.240 nan 0.000 0.481 5 R N 1.143 121.706 120.500 0.104 0.000 2.297 5 R HA 0.146 4.484 4.340 -0.004 0.000 0.197 5 R C 0.841 177.203 176.300 0.103 0.000 0.943 5 R CA -0.111 56.048 56.100 0.098 0.000 1.038 5 R CB -0.075 30.262 30.300 0.063 0.000 0.957 5 R HN 0.275 nan 8.270 nan 0.000 0.484 6 N N 2.277 121.047 118.700 0.116 0.000 2.470 6 N HA 0.016 4.753 4.740 -0.004 0.000 0.268 6 N C -1.934 173.674 175.510 0.164 0.000 1.136 6 N CA -1.459 51.661 53.050 0.117 0.000 0.961 6 N CB 1.631 40.173 38.487 0.091 0.000 1.067 6 N HN -0.143 nan 8.380 nan 0.000 0.468 7 P HA -0.052 nan 4.420 nan 0.000 0.219 7 P C 0.792 178.143 177.300 0.085 0.000 1.150 7 P CA 1.126 64.279 63.100 0.088 0.000 0.814 7 P CB 0.477 32.211 31.700 0.056 0.000 0.787 8 Q N -1.402 118.449 119.800 0.084 0.000 2.119 8 Q HA -0.088 4.249 4.340 -0.004 0.000 0.201 8 Q C 1.933 177.997 176.000 0.107 0.000 0.972 8 Q CA 1.261 57.101 55.803 0.062 0.000 0.847 8 Q CB -1.256 27.499 28.738 0.029 0.000 0.903 8 Q HN 0.263 nan 8.270 nan 0.000 0.433 9 F N 0.691 120.650 119.950 0.014 0.000 2.075 9 F HA -0.267 4.257 4.527 -0.004 0.000 0.297 9 F C 2.032 177.869 175.800 0.061 0.000 1.113 9 F CA 1.241 59.260 58.000 0.032 0.000 1.218 9 F CB 0.078 39.088 39.000 0.017 0.000 0.984 9 F HN 0.024 nan 8.300 nan 0.000 0.472 10 Q N 0.897 120.701 119.800 0.006 0.000 2.061 10 Q HA -0.273 4.064 4.340 -0.004 0.000 0.204 10 Q C 2.162 178.125 176.000 -0.061 0.000 0.984 10 Q CA 2.107 57.866 55.803 -0.073 0.000 0.846 10 Q CB -0.700 28.068 28.738 0.051 0.000 0.902 10 Q HN 0.452 nan 8.270 nan 0.000 0.421 11 K N 0.737 121.141 120.400 0.007 0.000 2.063 11 K HA -0.128 4.189 4.320 -0.004 0.000 0.208 11 K C 2.004 178.656 176.600 0.086 0.000 1.048 11 K CA 0.925 57.245 56.287 0.054 0.000 0.928 11 K CB -0.474 32.058 32.500 0.055 0.000 0.713 11 K HN 0.141 nan 8.250 nan 0.000 0.442 12 L N 0.938 122.175 121.223 0.024 0.000 2.046 12 L HA -0.215 4.123 4.340 -0.004 0.000 0.208 12 L C 2.166 179.112 176.870 0.128 0.000 1.077 12 L CA 1.950 56.843 54.840 0.087 0.000 0.747 12 L CB -0.663 41.416 42.059 0.035 0.000 0.896 12 L HN 0.507 nan 8.230 nan 0.000 0.432 13 Q N -1.031 118.686 119.800 -0.139 0.000 2.123 13 Q HA -0.262 4.076 4.340 -0.004 0.000 0.199 13 Q C 2.081 178.093 176.000 0.020 0.000 0.966 13 Q CA 1.405 57.124 55.803 -0.140 0.000 0.845 13 Q CB 0.079 28.597 28.738 -0.366 0.000 0.907 13 Q HN 0.472 nan 8.270 nan 0.000 0.439 14 Q N 0.040 119.861 119.800 0.034 0.000 2.079 14 Q HA -0.189 4.148 4.340 -0.004 0.000 0.200 14 Q C 1.490 177.545 176.000 0.092 0.000 0.974 14 Q CA 1.592 57.421 55.803 0.043 0.000 0.840 14 Q CB -0.411 28.354 28.738 0.044 0.000 0.898 14 Q HN 0.453 nan 8.270 nan 0.000 0.430 15 W N 0.170 121.504 121.300 0.056 0.000 2.338 15 W HA -0.227 4.430 4.660 -0.004 0.000 0.304 15 W C 2.340 178.943 176.519 0.139 0.000 1.212 15 W CA 2.125 59.557 57.345 0.144 0.000 1.264 15 W CB -0.394 29.204 29.460 0.230 0.000 1.142 15 W HN 0.420 nan 8.180 nan 0.000 0.512 16 H N 0.255 119.532 119.070 0.345 0.000 2.389 16 H HA -0.076 4.477 4.556 -0.004 0.000 0.299 16 H C 2.205 177.429 175.328 -0.174 0.000 1.081 16 H CA 1.830 57.950 56.048 0.120 0.000 1.345 16 H CB -0.088 29.605 29.762 -0.114 0.000 1.393 16 H HN 0.150 nan 8.280 nan 0.000 0.520 17 R N 0.264 120.683 120.500 -0.134 0.000 2.096 17 R HA -0.115 4.222 4.340 -0.004 0.000 0.235 17 R C 2.400 178.491 176.300 -0.347 0.000 1.127 17 R CA 1.820 57.790 56.100 -0.217 0.000 0.968 17 R CB 0.062 30.296 30.300 -0.110 0.000 0.861 17 R HN 0.541 nan 8.270 nan 0.000 0.440 18 E N -1.302 118.622 120.200 -0.460 0.000 2.086 18 E HA -0.087 4.260 4.350 -0.004 0.000 0.190 18 E C 1.344 177.402 176.600 -0.903 0.000 0.975 18 E CA 0.801 56.777 56.400 -0.707 0.000 0.813 18 E CB 0.230 29.379 29.700 -0.918 0.000 0.768 18 E HN 0.487 nan 8.360 nan 0.000 0.457 19 H N -1.730 116.922 119.070 -0.696 0.000 3.046 19 H HA 0.220 4.774 4.556 -0.004 0.000 0.262 19 H C 1.957 176.984 175.328 -0.502 0.000 1.044 19 H CA 0.628 56.209 56.048 -0.777 0.000 1.209 19 H CB 0.328 29.175 29.762 -1.525 0.000 1.507 19 H HN 0.182 nan 8.280 nan 0.000 0.507 20 G N 1.029 109.590 108.800 -0.400 0.000 2.505 20 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.220 20 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.220 20 G C 1.789 176.661 174.900 -0.047 0.000 1.145 20 G CA 1.383 46.315 45.100 -0.279 0.000 0.761 20 G HN 0.288 nan 8.290 nan 0.000 0.571 21 S N 0.510 116.121 115.700 -0.149 0.000 2.423 21 S HA -0.036 4.431 4.470 -0.004 0.000 0.231 21 S C 2.046 176.681 174.600 0.058 0.000 1.014 21 S CA 1.252 59.450 58.200 -0.002 0.000 0.965 21 S CB -0.127 63.037 63.200 -0.059 0.000 0.785 21 S HN 0.651 nan 8.310 nan 0.000 0.495 22 E N 0.384 120.604 120.200 0.032 0.000 2.511 22 E HA 0.056 4.404 4.350 -0.004 0.000 0.196 22 E C -0.540 176.131 176.600 0.118 0.000 1.066 22 E CA -0.060 56.370 56.400 0.049 0.000 0.871 22 E CB 0.041 29.752 29.700 0.018 0.000 0.863 22 E HN 0.188 nan 8.360 nan 0.000 0.520 23 L N 1.814 123.158 121.223 0.201 0.000 2.360 23 L HA 0.194 4.532 4.340 -0.004 0.000 0.276 23 L C -0.322 176.679 176.870 0.218 0.000 1.121 23 L CA 0.289 55.286 54.840 0.261 0.000 0.845 23 L CB 0.467 42.763 42.059 0.395 0.000 1.143 23 L HN -0.039 nan 8.230 nan 0.000 0.452 24 N N 2.681 121.504 118.700 0.204 0.000 2.533 24 N HA 0.236 4.974 4.740 -0.004 0.000 0.289 24 N C 0.599 176.233 175.510 0.206 0.000 1.103 24 N CA -0.593 52.567 53.050 0.183 0.000 0.877 24 N CB 0.778 39.353 38.487 0.147 0.000 1.419 24 N HN 0.309 nan 8.380 nan 0.000 0.517 25 L N 2.798 124.137 121.223 0.193 0.000 2.021 25 L HA -0.150 4.187 4.340 -0.004 0.000 0.215 25 L C 2.356 179.408 176.870 0.304 0.000 1.074 25 L CA 1.708 56.690 54.840 0.237 0.000 0.760 25 L CB -1.131 41.074 42.059 0.243 0.000 0.889 25 L HN 0.726 nan 8.230 nan 0.000 0.433 26 R N -1.329 119.313 120.500 0.238 0.000 2.080 26 R HA -0.238 4.100 4.340 -0.004 0.000 0.236 26 R C 2.437 178.876 176.300 0.232 0.000 1.137 26 R CA 1.786 58.016 56.100 0.218 0.000 0.943 26 R CB -0.301 30.088 30.300 0.149 0.000 0.846 26 R HN 0.425 nan 8.270 nan 0.000 0.431 27 H N 0.262 119.403 119.070 0.118 0.000 2.319 27 H HA -0.101 4.453 4.556 -0.004 0.000 0.299 27 H C 1.928 177.306 175.328 0.083 0.000 1.092 27 H CA 2.139 58.242 56.048 0.091 0.000 1.302 27 H CB -0.266 29.542 29.762 0.077 0.000 1.373 27 H HN 0.166 nan 8.280 nan 0.000 0.497 28 L N -1.129 120.132 121.223 0.064 0.000 2.042 28 L HA -0.180 4.158 4.340 -0.004 0.000 0.210 28 L C 2.154 178.928 176.870 -0.159 0.000 1.076 28 L CA 1.367 56.156 54.840 -0.086 0.000 0.749 28 L CB -0.485 41.523 42.059 -0.085 0.000 0.893 28 L HN 0.265 nan 8.230 nan 0.000 0.432 29 F N -0.020 119.926 119.950 -0.006 0.000 2.206 29 F HA -0.178 4.347 4.527 -0.004 0.000 0.298 29 F C 2.331 178.112 175.800 -0.031 0.000 1.090 29 F CA 1.088 59.084 58.000 -0.007 0.000 1.323 29 F CB -0.198 38.804 39.000 0.004 0.000 1.028 29 F HN 0.099 nan 8.300 nan 0.000 0.492 30 D N -0.777 119.696 120.400 0.122 0.000 2.219 30 D HA -0.109 4.529 4.640 -0.004 0.000 0.205 30 D C 2.068 178.347 176.300 -0.035 0.000 0.970 30 D CA 1.429 55.456 54.000 0.044 0.000 0.851 30 D CB -0.318 40.508 40.800 0.044 0.000 0.943 30 D HN 0.221 nan 8.370 nan 0.000 0.488 31 T N -0.464 114.013 114.554 -0.127 0.000 3.051 31 T HA -0.040 4.308 4.350 -0.004 0.000 0.255 31 T C 0.330 174.977 174.700 -0.090 0.000 1.085 31 T CA 0.250 62.256 62.100 -0.157 0.000 1.109 31 T CB 0.469 69.143 68.868 -0.323 0.000 0.921 31 T HN -0.043 nan 8.240 nan 0.000 0.488 32 D N 1.294 121.645 120.400 -0.080 0.000 2.389 32 D HA 0.216 4.854 4.640 -0.004 0.000 0.256 32 D C 0.789 177.054 176.300 -0.059 0.000 1.239 32 D CA -0.575 53.380 54.000 -0.075 0.000 0.925 32 D CB 0.963 41.710 40.800 -0.089 0.000 1.145 32 D HN 0.152 nan 8.370 nan 0.000 0.542 33 K N 1.772 122.149 120.400 -0.038 0.000 2.442 33 K HA 0.020 4.338 4.320 -0.004 0.000 0.198 33 K C 0.625 177.203 176.600 -0.036 0.000 1.042 33 K CA 0.947 57.231 56.287 -0.005 0.000 0.958 33 K CB 0.339 32.837 32.500 -0.003 0.000 0.766 33 K HN 0.126 nan 8.250 nan 0.000 0.474 34 E N 1.084 121.187 120.200 -0.161 0.000 2.444 34 E HA 0.028 4.376 4.350 -0.004 0.000 0.191 34 E C 1.252 177.614 176.600 -0.398 0.000 1.041 34 E CA -0.046 56.156 56.400 -0.330 0.000 0.883 34 E CB 0.329 29.649 29.700 -0.634 0.000 1.024 34 E HN 0.392 nan 8.360 nan 0.000 0.470 35 R N 0.223 120.629 120.500 -0.156 0.000 2.080 35 R HA -0.167 4.171 4.340 -0.004 0.000 0.236 35 R C 2.112 178.496 176.300 0.139 0.000 1.137 35 R CA 1.411 57.488 56.100 -0.039 0.000 0.943 35 R CB -0.336 29.746 30.300 -0.364 0.000 0.846 35 R HN 0.168 nan 8.270 nan 0.000 0.431 36 F N 1.806 121.820 119.950 0.106 0.000 2.095 36 F HA -0.275 4.250 4.527 -0.004 0.000 0.298 36 F C 1.844 177.657 175.800 0.022 0.000 1.104 36 F CA 1.839 59.911 58.000 0.121 0.000 1.232 36 F CB -0.278 38.799 39.000 0.127 0.000 0.987 36 F HN 0.114 nan 8.300 nan 0.000 0.475 37 N N -0.184 118.450 118.700 -0.111 0.000 2.166 37 N HA -0.191 4.546 4.740 -0.004 0.000 0.186 37 N C 1.703 177.093 175.510 -0.200 0.000 1.019 37 N CA 1.795 54.723 53.050 -0.204 0.000 0.856 37 N CB -0.809 37.647 38.487 -0.051 0.000 0.993 37 N HN 0.588 nan 8.380 nan 0.000 0.426 38 H N -1.681 117.165 119.070 -0.373 0.000 2.395 38 H HA 0.050 4.604 4.556 -0.004 0.000 0.299 38 H C 0.213 174.996 175.328 -0.908 0.000 1.070 38 H CA 0.550 56.192 56.048 -0.678 0.000 1.356 38 H CB 0.140 29.324 29.762 -0.964 0.000 1.401 38 H HN 0.143 nan 8.280 nan 0.000 0.524 39 F N 1.152 120.932 119.950 -0.285 0.000 2.928 39 F HA 0.224 4.748 4.527 -0.004 0.000 0.337 39 F C 0.057 175.168 175.800 -1.148 0.000 1.259 39 F CA -0.612 56.914 58.000 -0.791 0.000 1.267 39 F CB 0.678 39.273 39.000 -0.673 0.000 0.986 39 F HN -0.055 nan 8.300 nan 0.000 0.507 40 S N 0.443 115.816 115.700 -0.546 0.000 2.564 40 S HA 0.844 5.312 4.470 -0.004 0.000 0.274 40 S C -1.505 173.064 174.600 -0.052 0.000 1.124 40 S CA -0.805 57.180 58.200 -0.359 0.000 0.869 40 S CB 2.614 65.352 63.200 -0.770 0.000 1.105 40 S HN 0.152 nan 8.310 nan 0.000 0.472 41 L N 1.339 122.629 121.223 0.111 0.000 2.438 41 L HA 0.706 5.044 4.340 -0.004 0.000 0.270 41 L C -0.939 176.020 176.870 0.149 0.000 0.972 41 L CA 0.148 55.085 54.840 0.162 0.000 0.831 41 L CB 2.246 44.461 42.059 0.259 0.000 1.273 41 L HN 0.940 nan 8.230 nan 0.000 0.405 42 T N 5.931 120.568 114.554 0.137 0.000 2.772 42 T HA 0.577 4.925 4.350 -0.004 0.000 0.288 42 T C -0.970 173.825 174.700 0.157 0.000 0.994 42 T CA -0.258 61.941 62.100 0.165 0.000 0.951 42 T CB 0.721 69.693 68.868 0.173 0.000 0.933 42 T HN 0.203 nan 8.240 nan 0.000 0.447 43 L N 4.600 125.901 121.223 0.130 0.000 2.276 43 L HA 0.453 4.791 4.340 -0.004 0.000 0.286 43 L C 0.262 177.074 176.870 -0.096 0.000 1.024 43 L CA -0.807 54.094 54.840 0.102 0.000 0.826 43 L CB 0.806 42.917 42.059 0.087 0.000 1.211 43 L HN 0.502 nan 8.230 nan 0.000 0.422 44 N N 1.092 119.700 118.700 -0.153 0.000 2.408 44 N HA 0.121 4.858 4.740 -0.004 0.000 0.257 44 N C 1.042 176.366 175.510 -0.311 0.000 1.064 44 N CA 0.144 52.879 53.050 -0.524 0.000 0.952 44 N CB 1.187 39.389 38.487 -0.475 0.000 1.093 44 N HN 0.668 nan 8.380 nan 0.000 0.490 45 T N 0.221 114.434 114.554 -0.570 0.000 3.081 45 T HA 0.102 4.450 4.350 -0.004 0.000 0.250 45 T C 0.407 174.867 174.700 -0.400 0.000 1.100 45 T CA 0.019 61.631 62.100 -0.813 0.000 1.038 45 T CB -0.053 68.191 68.868 -1.040 0.000 0.962 45 T HN 0.575 nan 8.240 nan 0.000 0.516 46 N N 0.723 119.194 118.700 -0.382 0.000 2.980 46 N HA -0.148 4.590 4.740 -0.004 0.000 0.219 46 N C -0.261 174.796 175.510 -0.755 0.000 0.883 46 N CA 1.563 54.346 53.050 -0.445 0.000 1.018 46 N CB -1.566 36.695 38.487 -0.377 0.000 1.041 46 N HN 0.667 nan 8.380 nan 0.000 0.592 47 H N -0.557 118.265 119.070 -0.413 0.000 2.575 47 H HA 0.563 5.117 4.556 -0.004 0.000 0.256 47 H C 1.203 176.376 175.328 -0.259 0.000 1.162 47 H CA 0.597 56.370 56.048 -0.459 0.000 0.969 47 H CB 0.590 29.736 29.762 -1.026 0.000 1.796 47 H HN 0.443 nan 8.280 nan 0.000 0.607 48 G N 0.613 109.355 108.800 -0.096 0.000 2.428 48 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.681 48 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.681 48 G C -1.791 173.114 174.900 0.008 0.000 1.340 48 G CA -1.104 44.023 45.100 0.044 0.000 0.915 48 G HN 0.307 nan 8.290 nan 0.000 0.645 49 H N -0.738 118.331 119.070 -0.002 0.000 2.472 49 H HA 0.747 5.301 4.556 -0.004 0.000 0.338 49 H C 0.344 175.714 175.328 0.069 0.000 1.133 49 H CA -0.374 55.679 56.048 0.008 0.000 1.216 49 H CB 1.563 31.343 29.762 0.030 0.000 1.497 49 H HN 0.527 nan 8.280 nan 0.000 0.500 50 I N 3.439 124.099 120.570 0.150 0.000 2.382 50 I HA 0.141 4.308 4.170 -0.004 0.000 0.286 50 I C -0.833 175.399 176.117 0.192 0.000 1.002 50 I CA -0.498 60.912 61.300 0.183 0.000 1.135 50 I CB 1.348 39.395 38.000 0.079 0.000 1.288 50 I HN 0.256 nan 8.210 nan 0.000 0.448 51 L N 7.771 129.130 121.223 0.227 0.000 2.272 51 L HA 0.474 4.812 4.340 -0.004 0.000 0.289 51 L C -1.066 175.951 176.870 0.246 0.000 1.032 51 L CA -0.529 54.447 54.840 0.226 0.000 0.810 51 L CB 1.482 43.679 42.059 0.230 0.000 1.205 51 L HN 0.593 nan 8.230 nan 0.000 0.422 52 L N 5.848 127.213 121.223 0.237 0.000 2.272 52 L HA 0.320 4.658 4.340 -0.004 0.000 0.284 52 L C -0.855 176.205 176.870 0.318 0.000 1.045 52 L CA -0.365 54.641 54.840 0.278 0.000 0.842 52 L CB 1.143 43.359 42.059 0.261 0.000 1.224 52 L HN 0.609 nan 8.230 nan 0.000 0.430 53 D N 4.489 125.079 120.400 0.316 0.000 2.443 53 D HA 0.098 4.736 4.640 -0.004 0.000 0.221 53 D C -0.039 176.443 176.300 0.304 0.000 1.097 53 D CA -0.279 53.884 54.000 0.271 0.000 0.865 53 D CB 0.659 41.668 40.800 0.348 0.000 1.034 53 D HN 0.471 nan 8.370 nan 0.000 0.511 54 Y N 1.631 122.056 120.300 0.207 0.000 2.625 54 Y HA 0.231 4.779 4.550 -0.004 0.000 0.285 54 Y C 1.580 177.602 175.900 0.202 0.000 1.168 54 Y CA -0.279 57.943 58.100 0.203 0.000 1.250 54 Y CB -0.550 38.022 38.460 0.187 0.000 1.130 54 Y HN 0.213 nan 8.280 nan 0.000 0.526 55 S N 0.329 116.060 115.700 0.051 0.000 2.453 55 S HA -0.065 4.403 4.470 -0.004 0.000 0.231 55 S C 1.040 175.772 174.600 0.220 0.000 1.005 55 S CA 0.296 58.553 58.200 0.095 0.000 0.949 55 S CB -0.330 63.059 63.200 0.314 0.000 0.774 55 S HN 0.526 nan 8.310 nan 0.000 0.510 56 K N 1.845 122.420 120.400 0.292 0.000 3.100 56 K HA 0.275 4.593 4.320 -0.004 0.000 0.256 56 K C -0.711 176.011 176.600 0.202 0.000 1.146 56 K CA -0.105 56.357 56.287 0.291 0.000 1.233 56 K CB -0.396 32.184 32.500 0.134 0.000 1.226 56 K HN 0.462 nan 8.250 nan 0.000 0.442 57 N N 0.328 119.133 118.700 0.176 0.000 2.384 57 N HA 0.279 5.016 4.740 -0.004 0.000 0.301 57 N C -0.586 175.047 175.510 0.205 0.000 1.133 57 N CA -0.666 52.540 53.050 0.260 0.000 0.853 57 N CB 1.473 40.147 38.487 0.312 0.000 1.241 57 N HN 0.008 nan 8.380 nan 0.000 0.502 58 L N 2.478 123.934 121.223 0.390 0.000 2.416 58 L HA 0.206 4.543 4.340 -0.004 0.000 0.243 58 L C -0.523 176.588 176.870 0.401 0.000 1.373 58 L CA -0.325 54.763 54.840 0.413 0.000 1.227 58 L CB -1.143 41.221 42.059 0.508 0.000 1.428 58 L HN 0.293 nan 8.230 nan 0.000 0.425 59 V N -1.988 117.951 119.914 0.041 0.000 3.114 59 V HA 0.876 4.994 4.120 -0.004 0.000 0.308 59 V C -0.117 175.810 176.094 -0.278 0.000 1.168 59 V CA -0.466 61.722 62.300 -0.186 0.000 1.015 59 V CB 2.070 33.691 31.823 -0.338 0.000 1.050 59 V HN 0.315 nan 8.190 nan 0.000 0.433 60 T N -1.809 112.625 114.554 -0.198 0.000 2.858 60 T HA 0.553 4.901 4.350 -0.004 0.000 0.285 60 T C 0.676 175.434 174.700 0.095 0.000 1.052 60 T CA 0.245 62.322 62.100 -0.037 0.000 1.009 60 T CB 1.956 70.840 68.868 0.026 0.000 1.241 60 T HN 0.823 nan 8.240 nan 0.000 0.542 61 E N 0.085 120.427 120.200 0.236 0.000 2.118 61 E HA -0.176 4.172 4.350 -0.004 0.000 0.195 61 E C 1.928 178.512 176.600 -0.027 0.000 0.992 61 E CA 1.561 58.031 56.400 0.116 0.000 0.804 61 E CB -0.012 29.689 29.700 0.001 0.000 0.741 61 E HN 0.786 nan 8.360 nan 0.000 0.458 62 E N -0.438 119.702 120.200 -0.100 0.000 2.051 62 E HA -0.180 4.168 4.350 -0.004 0.000 0.192 62 E C 1.997 178.367 176.600 -0.384 0.000 0.991 62 E CA 1.400 57.672 56.400 -0.212 0.000 0.799 62 E CB 0.169 29.730 29.700 -0.233 0.000 0.748 62 E HN 0.130 nan 8.360 nan 0.000 0.449 63 V N 1.152 120.739 119.914 -0.546 0.000 2.343 63 V HA -0.282 3.836 4.120 -0.004 0.000 0.247 63 V C 2.473 178.279 176.094 -0.480 0.000 1.051 63 V CA 1.475 63.335 62.300 -0.733 0.000 1.036 63 V CB -0.428 30.843 31.823 -0.921 0.000 0.654 63 V HN 0.393 nan 8.190 nan 0.000 0.451 64 M N -0.490 118.958 119.600 -0.254 0.000 2.159 64 M HA -0.163 4.315 4.480 -0.004 0.000 0.263 64 M C 2.187 178.433 176.300 -0.091 0.000 1.063 64 M CA 1.873 57.101 55.300 -0.121 0.000 1.110 64 M CB -1.542 31.112 32.600 0.091 0.000 1.374 64 M HN 0.494 nan 8.290 nan 0.000 0.411 65 H N 0.322 119.289 119.070 -0.172 0.000 2.321 65 H HA -0.021 4.533 4.556 -0.004 0.000 0.300 65 H C 1.990 177.225 175.328 -0.154 0.000 1.087 65 H CA 2.081 58.041 56.048 -0.146 0.000 1.319 65 H CB -0.092 29.587 29.762 -0.139 0.000 1.379 65 H HN 0.253 nan 8.280 nan 0.000 0.501 66 M N -0.580 118.872 119.600 -0.246 0.000 2.149 66 M HA -0.162 4.316 4.480 -0.004 0.000 0.261 66 M C 2.275 178.448 176.300 -0.210 0.000 1.064 66 M CA 1.373 56.520 55.300 -0.255 0.000 1.102 66 M CB -0.169 32.278 32.600 -0.254 0.000 1.369 66 M HN 0.275 nan 8.290 nan 0.000 0.408 67 L N -0.212 120.880 121.223 -0.219 0.000 2.027 67 L HA -0.211 4.127 4.340 -0.004 0.000 0.206 67 L C 2.316 179.108 176.870 -0.131 0.000 1.074 67 L CA 1.132 55.880 54.840 -0.154 0.000 0.745 67 L CB -0.594 41.352 42.059 -0.189 0.000 0.898 67 L HN 0.321 nan 8.230 nan 0.000 0.433 68 L N -0.555 120.577 121.223 -0.152 0.000 2.131 68 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 68 L C 2.148 178.927 176.870 -0.151 0.000 1.092 68 L CA 0.891 55.654 54.840 -0.129 0.000 0.759 68 L CB -0.568 41.428 42.059 -0.103 0.000 0.903 68 L HN 0.287 nan 8.230 nan 0.000 0.435 69 D N -0.045 120.220 120.400 -0.226 0.000 2.117 69 D HA -0.173 4.465 4.640 -0.004 0.000 0.198 69 D C 2.033 178.267 176.300 -0.108 0.000 0.982 69 D CA 0.993 54.871 54.000 -0.204 0.000 0.828 69 D CB -0.106 40.536 40.800 -0.262 0.000 0.967 69 D HN 0.131 nan 8.370 nan 0.000 0.464 70 L N 0.836 122.010 121.223 -0.082 0.000 2.046 70 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 70 L C 2.059 178.906 176.870 -0.039 0.000 1.077 70 L CA 1.873 56.697 54.840 -0.026 0.000 0.747 70 L CB -0.762 41.312 42.059 0.024 0.000 0.896 70 L HN -0.025 nan 8.230 nan 0.000 0.432 71 A N -0.748 122.040 122.820 -0.055 0.000 1.902 71 A HA -0.225 4.093 4.320 -0.004 0.000 0.217 71 A C 2.433 179.993 177.584 -0.040 0.000 1.181 71 A CA 1.870 53.879 52.037 -0.048 0.000 0.623 71 A CB -0.588 18.388 19.000 -0.040 0.000 0.818 71 A HN 0.464 nan 8.150 nan 0.000 0.443 72 K N -0.051 120.318 120.400 -0.052 0.000 2.026 72 K HA -0.145 4.173 4.320 -0.004 0.000 0.208 72 K C 2.436 179.013 176.600 -0.037 0.000 1.048 72 K CA 1.738 57.996 56.287 -0.048 0.000 0.929 72 K CB -0.223 32.239 32.500 -0.062 0.000 0.713 72 K HN 0.628 nan 8.250 nan 0.000 0.439 73 S N 0.368 116.047 115.700 -0.036 0.000 2.481 73 S HA -0.016 4.451 4.470 -0.004 0.000 0.231 73 S C 1.571 176.161 174.600 -0.017 0.000 0.996 73 S CA 0.420 58.607 58.200 -0.022 0.000 0.942 73 S CB 0.036 63.228 63.200 -0.013 0.000 0.768 73 S HN 0.178 nan 8.310 nan 0.000 0.520 74 R N 0.756 121.241 120.500 -0.026 0.000 2.310 74 R HA 0.204 4.541 4.340 -0.004 0.000 0.202 74 R C 1.370 177.656 176.300 -0.023 0.000 0.933 74 R CA 0.585 56.666 56.100 -0.031 0.000 1.054 74 R CB -0.623 29.643 30.300 -0.057 0.000 0.985 74 R HN 0.626 nan 8.270 nan 0.000 0.489 75 G N 1.541 110.331 108.800 -0.017 0.000 2.246 75 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.273 75 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.273 75 G C 0.845 175.753 174.900 0.013 0.000 1.055 75 G CA 0.513 45.609 45.100 -0.006 0.000 0.851 75 G HN 0.318 nan 8.290 nan 0.000 0.500 76 V N -2.428 117.498 119.914 0.019 0.000 2.515 76 V HA -0.019 4.099 4.120 -0.004 0.000 0.250 76 V C 2.140 178.295 176.094 0.101 0.000 1.058 76 V CA 2.684 65.036 62.300 0.086 0.000 1.064 76 V CB -0.294 31.600 31.823 0.117 0.000 0.675 76 V HN 0.547 nan 8.190 nan 0.000 0.461 77 E N 1.288 121.489 120.200 0.001 0.000 2.051 77 E HA -0.091 4.257 4.350 -0.004 0.000 0.192 77 E C 2.407 178.975 176.600 -0.054 0.000 0.991 77 E CA 1.712 58.065 56.400 -0.078 0.000 0.799 77 E CB -0.524 29.111 29.700 -0.108 0.000 0.748 77 E HN 0.740 nan 8.360 nan 0.000 0.449 78 A N 1.071 123.882 122.820 -0.015 0.000 1.930 78 A HA -0.027 4.291 4.320 -0.004 0.000 0.217 78 A C 2.335 179.954 177.584 0.058 0.000 1.175 78 A CA 1.465 53.500 52.037 -0.003 0.000 0.627 78 A CB -0.575 18.423 19.000 -0.003 0.000 0.815 78 A HN 0.287 nan 8.150 nan 0.000 0.443 79 A N -0.127 122.768 122.820 0.124 0.000 1.933 79 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 79 A C 2.266 180.109 177.584 0.431 0.000 1.175 79 A CA 1.573 53.757 52.037 0.246 0.000 0.628 79 A CB -0.510 18.616 19.000 0.210 0.000 0.814 79 A HN 0.504 nan 8.150 nan 0.000 0.444 80 R N -0.070 120.639 120.500 0.350 0.000 2.070 80 R HA -0.158 4.179 4.340 -0.004 0.000 0.233 80 R C 1.708 178.042 176.300 0.057 0.000 1.137 80 R CA 1.850 58.019 56.100 0.115 0.000 0.945 80 R CB -0.438 29.733 30.300 -0.214 0.000 0.845 80 R HN 0.467 nan 8.270 nan 0.000 0.430 81 E N 0.718 120.897 120.200 -0.034 0.000 2.058 81 E HA -0.133 4.215 4.350 -0.004 0.000 0.194 81 E C 2.100 178.711 176.600 0.017 0.000 0.997 81 E CA 1.455 57.825 56.400 -0.050 0.000 0.801 81 E CB -0.433 29.210 29.700 -0.095 0.000 0.746 81 E HN 0.297 nan 8.360 nan 0.000 0.450 82 S N 1.022 116.745 115.700 0.039 0.000 2.374 82 S HA -0.197 4.271 4.470 -0.004 0.000 0.227 82 S C 1.904 176.507 174.600 0.005 0.000 1.037 82 S CA 1.622 59.841 58.200 0.032 0.000 1.024 82 S CB -0.260 62.981 63.200 0.070 0.000 0.861 82 S HN 0.309 nan 8.310 nan 0.000 0.456 83 M N 0.343 119.957 119.600 0.025 0.000 2.066 83 M HA -0.120 4.358 4.480 -0.004 0.000 0.259 83 M C 1.617 177.772 176.300 -0.242 0.000 1.074 83 M CA 1.828 57.044 55.300 -0.140 0.000 1.114 83 M CB -0.374 32.064 32.600 -0.270 0.000 1.306 83 M HN 0.275 nan 8.290 nan 0.000 0.411 84 F N 0.930 120.717 119.950 -0.271 0.000 2.307 84 F HA -0.218 4.307 4.527 -0.004 0.000 0.301 84 F C 1.800 177.460 175.800 -0.234 0.000 1.076 84 F CA 1.078 58.917 58.000 -0.267 0.000 1.383 84 F CB -0.509 38.333 39.000 -0.264 0.000 1.055 84 F HN 0.367 nan 8.300 nan 0.000 0.526 85 N N -0.667 118.011 118.700 -0.037 0.000 2.353 85 N HA 0.119 4.856 4.740 -0.004 0.000 0.185 85 N C 1.639 177.065 175.510 -0.140 0.000 1.098 85 N CA 1.028 54.029 53.050 -0.081 0.000 0.872 85 N CB 0.532 38.982 38.487 -0.061 0.000 0.970 85 N HN 0.271 nan 8.380 nan 0.000 0.467 86 G N 0.757 109.446 108.800 -0.184 0.000 2.159 86 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.227 86 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.227 86 G C -0.219 174.596 174.900 -0.143 0.000 0.986 86 G CA -0.294 44.668 45.100 -0.229 0.000 0.651 86 G HN 0.373 nan 8.290 nan 0.000 0.523 87 E N 0.523 120.668 120.200 -0.091 0.000 2.404 87 E HA 0.311 4.659 4.350 -0.004 0.000 0.261 87 E C 0.335 176.921 176.600 -0.024 0.000 1.074 87 E CA 0.003 56.379 56.400 -0.041 0.000 0.917 87 E CB 0.480 30.171 29.700 -0.016 0.000 0.965 87 E HN 0.306 nan 8.360 nan 0.000 0.433 88 K N 3.193 123.600 120.400 0.012 0.000 2.307 88 K HA 0.100 4.418 4.320 -0.004 0.000 0.240 88 K C 0.977 177.618 176.600 0.068 0.000 1.214 88 K CA 0.026 56.338 56.287 0.043 0.000 1.149 88 K CB -0.431 32.107 32.500 0.062 0.000 1.668 88 K HN 0.533 nan 8.250 nan 0.000 0.314 89 I N -2.214 118.395 120.570 0.064 0.000 2.761 89 I HA -0.083 4.084 4.170 -0.004 0.000 0.261 89 I C 0.778 177.000 176.117 0.176 0.000 1.198 89 I CA 0.295 61.664 61.300 0.114 0.000 1.482 89 I CB -0.120 37.957 38.000 0.129 0.000 1.100 89 I HN 0.182 nan 8.210 nan 0.000 0.445 90 N N 2.606 121.409 118.700 0.171 0.000 2.454 90 N HA -0.034 4.704 4.740 -0.004 0.000 0.285 90 N C 1.222 176.854 175.510 0.204 0.000 1.233 90 N CA 0.757 53.952 53.050 0.241 0.000 1.036 90 N CB 0.334 38.956 38.487 0.225 0.000 1.423 90 N HN 0.511 nan 8.380 nan 0.000 0.495 91 S N 1.228 117.047 115.700 0.199 0.000 2.368 91 S HA -0.185 4.283 4.470 -0.004 0.000 0.224 91 S C 1.906 176.613 174.600 0.178 0.000 1.029 91 S CA 1.582 59.878 58.200 0.160 0.000 0.988 91 S CB -0.897 62.381 63.200 0.131 0.000 0.838 91 S HN 0.618 nan 8.310 nan 0.000 0.462 92 T N 0.245 114.945 114.554 0.243 0.000 2.915 92 T HA 0.040 4.387 4.350 -0.004 0.000 0.269 92 T C 1.387 176.325 174.700 0.396 0.000 1.071 92 T CA 1.210 63.495 62.100 0.309 0.000 1.132 92 T CB -0.441 68.722 68.868 0.491 0.000 0.878 92 T HN 0.616 nan 8.240 nan 0.000 0.479 93 E N 0.567 120.975 120.200 0.347 0.000 2.498 93 E HA 0.148 4.495 4.350 -0.004 0.000 0.203 93 E C -0.118 176.602 176.600 0.200 0.000 1.013 93 E CA 0.022 56.601 56.400 0.298 0.000 0.927 93 E CB 0.213 30.034 29.700 0.201 0.000 1.012 93 E HN 0.444 nan 8.360 nan 0.000 0.482 94 D N 1.515 122.021 120.400 0.177 0.000 2.812 94 D HA -0.189 4.449 4.640 -0.004 0.000 0.237 94 D C -0.918 175.461 176.300 0.132 0.000 1.162 94 D CA 0.822 54.903 54.000 0.135 0.000 0.740 94 D CB -0.612 40.256 40.800 0.113 0.000 1.000 94 D HN 0.134 nan 8.370 nan 0.000 0.416 95 R N -0.315 120.270 120.500 0.141 0.000 2.836 95 R HA 0.857 5.195 4.340 -0.004 0.000 0.269 95 R C -0.145 176.232 176.300 0.128 0.000 1.010 95 R CA -0.540 55.651 56.100 0.152 0.000 0.930 95 R CB 1.385 31.789 30.300 0.174 0.000 1.218 95 R HN 0.130 nan 8.270 nan 0.000 0.473 96 A N 0.813 123.721 122.820 0.148 0.000 2.296 96 A HA 0.539 4.857 4.320 -0.004 0.000 0.264 96 A C -0.467 177.152 177.584 0.058 0.000 1.097 96 A CA -0.331 51.734 52.037 0.047 0.000 0.811 96 A CB 0.731 19.701 19.000 -0.050 0.000 1.072 96 A HN 0.324 nan 8.150 nan 0.000 0.495 97 V N 1.166 121.001 119.914 -0.132 0.000 2.443 97 V HA 0.294 4.411 4.120 -0.004 0.000 0.272 97 V C -0.566 175.289 176.094 -0.399 0.000 1.002 97 V CA 0.176 62.314 62.300 -0.270 0.000 0.840 97 V CB 0.492 31.900 31.823 -0.692 0.000 1.042 97 V HN 0.681 nan 8.190 nan 0.000 0.446 98 L N 4.726 125.846 121.223 -0.172 0.000 2.913 98 L HA 0.338 4.676 4.340 -0.004 0.000 0.283 98 L C 1.744 178.561 176.870 -0.089 0.000 1.336 98 L CA -0.311 54.320 54.840 -0.349 0.000 0.815 98 L CB 0.212 41.882 42.059 -0.650 0.000 1.188 98 L HN 0.772 nan 8.230 nan 0.000 0.551 99 H N -0.609 118.468 119.070 0.012 0.000 2.457 99 H HA -0.079 4.475 4.556 -0.004 0.000 0.294 99 H C 1.889 177.146 175.328 -0.118 0.000 1.064 99 H CA 1.582 57.682 56.048 0.088 0.000 1.330 99 H CB -0.428 29.412 29.762 0.131 0.000 1.395 99 H HN 0.453 nan 8.280 nan 0.000 0.541 100 V N -0.774 118.859 119.914 -0.468 0.000 2.913 100 V HA 0.064 4.182 4.120 -0.004 0.000 0.260 100 V C 2.601 178.564 176.094 -0.219 0.000 1.098 100 V CA 1.111 63.184 62.300 -0.379 0.000 1.121 100 V CB -0.949 30.455 31.823 -0.699 0.000 0.714 100 V HN 0.477 nan 8.190 nan 0.000 0.487 101 A N 0.536 123.231 122.820 -0.208 0.000 2.021 101 A HA 0.216 4.533 4.320 -0.004 0.000 0.216 101 A C 2.108 179.693 177.584 0.001 0.000 1.163 101 A CA 1.205 53.145 52.037 -0.162 0.000 0.676 101 A CB -0.456 18.324 19.000 -0.366 0.000 0.818 101 A HN 0.545 nan 8.150 nan 0.000 0.453 102 L N -0.169 121.138 121.223 0.139 0.000 2.131 102 L HA -0.156 4.182 4.340 -0.004 0.000 0.210 102 L C 2.408 179.352 176.870 0.123 0.000 1.092 102 L CA 1.669 56.663 54.840 0.257 0.000 0.759 102 L CB -0.309 41.998 42.059 0.413 0.000 0.903 102 L HN 0.574 nan 8.230 nan 0.000 0.435 103 R N -0.688 119.805 120.500 -0.011 0.000 2.546 103 R HA 0.083 4.421 4.340 -0.004 0.000 0.320 103 R C 0.371 176.565 176.300 -0.178 0.000 1.021 103 R CA -0.220 55.829 56.100 -0.085 0.000 1.088 103 R CB -0.476 29.711 30.300 -0.189 0.000 1.278 103 R HN 0.025 nan 8.270 nan 0.000 0.557 104 N N 2.237 120.835 118.700 -0.170 0.000 2.819 104 N HA 0.003 4.741 4.740 -0.004 0.000 0.284 104 N C 0.349 175.575 175.510 -0.473 0.000 1.196 104 N CA -0.202 52.655 53.050 -0.321 0.000 1.114 104 N CB 0.459 38.878 38.487 -0.114 0.000 1.437 104 N HN 0.111 nan 8.380 nan 0.000 0.518 105 R N 0.580 120.564 120.500 -0.860 0.000 2.293 105 R HA -0.002 4.335 4.340 -0.004 0.000 0.219 105 R C 0.970 177.137 176.300 -0.221 0.000 1.091 105 R CA 0.482 56.331 56.100 -0.418 0.000 1.004 105 R CB -0.577 29.561 30.300 -0.270 0.000 0.865 105 R HN 0.374 nan 8.270 nan 0.000 0.469 106 S N 0.363 115.937 115.700 -0.210 0.000 2.501 106 S HA 0.025 4.493 4.470 -0.004 0.000 0.220 106 S C 0.402 174.989 174.600 -0.023 0.000 0.997 106 S CA 0.103 58.300 58.200 -0.005 0.000 0.919 106 S CB -0.077 63.192 63.200 0.114 0.000 0.778 106 S HN 0.455 nan 8.310 nan 0.000 0.523 107 N N 1.255 119.920 118.700 -0.059 0.000 2.741 107 N HA -0.151 4.587 4.740 -0.004 0.000 0.251 107 N C -0.162 175.329 175.510 -0.033 0.000 1.112 107 N CA 0.674 53.699 53.050 -0.041 0.000 0.750 107 N CB -1.502 36.973 38.487 -0.021 0.000 1.119 107 N HN 0.583 nan 8.380 nan 0.000 0.561 108 T N -1.118 113.421 114.554 -0.025 0.000 2.902 108 T HA 0.274 4.622 4.350 -0.004 0.000 0.301 108 T C -2.362 172.307 174.700 -0.051 0.000 1.012 108 T CA -1.159 60.923 62.100 -0.029 0.000 1.151 108 T CB 0.938 69.796 68.868 -0.017 0.000 0.946 108 T HN -0.134 nan 8.240 nan 0.000 0.542 109 P HA 0.259 nan 4.420 nan 0.000 0.263 109 P C -0.608 176.632 177.300 -0.100 0.000 1.195 109 P CA 0.059 63.114 63.100 -0.075 0.000 0.762 109 P CB 0.133 31.796 31.700 -0.062 0.000 0.799 110 I N 3.817 124.301 120.570 -0.143 0.000 2.411 110 I HA 0.250 4.418 4.170 -0.004 0.000 0.284 110 I C 0.126 176.111 176.117 -0.219 0.000 1.012 110 I CA -1.100 60.085 61.300 -0.191 0.000 1.119 110 I CB 1.733 39.575 38.000 -0.262 0.000 1.261 110 I HN 0.097 nan 8.210 nan 0.000 0.448 111 V N 6.396 126.206 119.914 -0.173 0.000 2.427 111 V HA 0.722 4.839 4.120 -0.004 0.000 0.286 111 V C -0.649 175.349 176.094 -0.159 0.000 1.034 111 V CA -0.230 61.979 62.300 -0.151 0.000 0.893 111 V CB 1.857 33.621 31.823 -0.097 0.000 0.982 111 V HN 0.413 nan 8.190 nan 0.000 0.452 112 V N 4.733 124.558 119.914 -0.149 0.000 2.638 112 V HA 0.516 4.634 4.120 -0.004 0.000 0.306 112 V C -0.191 175.882 176.094 -0.036 0.000 1.052 112 V CA -0.417 61.817 62.300 -0.109 0.000 0.885 112 V CB 1.517 33.249 31.823 -0.151 0.000 0.999 112 V HN 1.039 nan 8.190 nan 0.000 0.424 113 D N 3.858 124.252 120.400 -0.010 0.000 2.751 113 D HA -0.205 4.433 4.640 -0.004 0.000 0.233 113 D C 1.313 177.614 176.300 0.001 0.000 1.149 113 D CA 1.855 55.861 54.000 0.011 0.000 0.682 113 D CB -1.063 39.762 40.800 0.041 0.000 1.068 113 D HN 1.476 nan 8.370 nan 0.000 0.429 114 G N -0.960 107.830 108.800 -0.016 0.000 2.253 114 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.251 114 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.251 114 G C 0.274 175.160 174.900 -0.024 0.000 0.998 114 G CA 0.717 45.807 45.100 -0.017 0.000 0.621 114 G HN 0.505 nan 8.290 nan 0.000 0.524 115 K N 0.789 121.173 120.400 -0.028 0.000 2.207 115 K HA 0.470 4.788 4.320 -0.004 0.000 0.255 115 K C -1.071 175.488 176.600 -0.068 0.000 0.941 115 K CA -0.904 55.363 56.287 -0.034 0.000 0.825 115 K CB 1.826 34.317 32.500 -0.015 0.000 1.119 115 K HN 0.095 nan 8.250 nan 0.000 0.430 116 D N 2.164 122.523 120.400 -0.070 0.000 2.434 116 D HA -0.046 4.592 4.640 -0.004 0.000 0.252 116 D C 0.998 177.228 176.300 -0.116 0.000 1.185 116 D CA -0.183 53.758 54.000 -0.098 0.000 0.886 116 D CB 1.250 42.007 40.800 -0.072 0.000 1.148 116 D HN 0.352 nan 8.370 nan 0.000 0.483 117 V N 2.701 122.501 119.914 -0.190 0.000 3.041 117 V HA -0.123 3.994 4.120 -0.004 0.000 0.260 117 V C 1.982 177.962 176.094 -0.189 0.000 1.105 117 V CA 0.449 62.614 62.300 -0.226 0.000 1.125 117 V CB -0.460 31.110 31.823 -0.423 0.000 0.730 117 V HN 0.433 nan 8.190 nan 0.000 0.479 118 M N 0.984 120.495 119.600 -0.147 0.000 2.073 118 M HA -0.039 4.438 4.480 -0.004 0.000 0.258 118 M C 0.319 176.604 176.300 -0.026 0.000 1.070 118 M CA 1.993 57.243 55.300 -0.084 0.000 1.103 118 M CB -2.833 29.726 32.600 -0.069 0.000 1.321 118 M HN 0.336 nan 8.290 nan 0.000 0.405 119 P HA -0.160 nan 4.420 nan 0.000 0.216 119 P C 1.382 178.720 177.300 0.063 0.000 1.150 119 P CA 1.276 64.391 63.100 0.026 0.000 0.843 119 P CB -0.161 31.550 31.700 0.018 0.000 0.787 120 E N -0.604 119.616 120.200 0.033 0.000 2.072 120 E HA -0.092 4.256 4.350 -0.004 0.000 0.191 120 E C 2.188 178.920 176.600 0.221 0.000 0.985 120 E CA 0.798 57.267 56.400 0.115 0.000 0.801 120 E CB -1.296 28.387 29.700 -0.028 0.000 0.750 120 E HN 0.079 nan 8.360 nan 0.000 0.452 121 V N 2.042 121.996 119.914 0.067 0.000 2.287 121 V HA -0.306 3.811 4.120 -0.004 0.000 0.248 121 V C 1.840 178.122 176.094 0.313 0.000 1.053 121 V CA 2.172 64.631 62.300 0.264 0.000 1.027 121 V CB -0.692 31.229 31.823 0.164 0.000 0.646 121 V HN 0.300 nan 8.190 nan 0.000 0.447 122 N N -0.375 118.445 118.700 0.200 0.000 2.216 122 N HA -0.176 4.562 4.740 -0.004 0.000 0.183 122 N C 1.899 177.529 175.510 0.199 0.000 1.017 122 N CA 0.988 54.151 53.050 0.189 0.000 0.861 122 N CB -0.162 38.398 38.487 0.121 0.000 0.986 122 N HN 0.475 nan 8.380 nan 0.000 0.428 123 K N 1.311 121.828 120.400 0.194 0.000 2.063 123 K HA -0.125 4.192 4.320 -0.004 0.000 0.208 123 K C 1.731 178.461 176.600 0.216 0.000 1.048 123 K CA 1.090 57.483 56.287 0.177 0.000 0.928 123 K CB -0.034 32.567 32.500 0.167 0.000 0.713 123 K HN -0.045 nan 8.250 nan 0.000 0.442 124 V N 1.577 121.677 119.914 0.310 0.000 2.307 124 V HA -0.239 3.879 4.120 -0.004 0.000 0.245 124 V C 2.347 178.648 176.094 0.345 0.000 1.045 124 V CA 1.617 64.117 62.300 0.333 0.000 1.024 124 V CB -0.379 31.688 31.823 0.405 0.000 0.651 124 V HN 0.307 nan 8.190 nan 0.000 0.449 125 L N -0.186 121.261 121.223 0.372 0.000 2.042 125 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 125 L C 2.384 179.384 176.870 0.217 0.000 1.076 125 L CA 1.667 56.771 54.840 0.439 0.000 0.749 125 L CB -0.731 41.629 42.059 0.501 0.000 0.893 125 L HN 0.325 nan 8.230 nan 0.000 0.432 126 D N -0.154 120.335 120.400 0.148 0.000 2.144 126 D HA -0.207 4.431 4.640 -0.004 0.000 0.199 126 D C 2.137 178.454 176.300 0.029 0.000 0.984 126 D CA 1.158 55.178 54.000 0.033 0.000 0.834 126 D CB 0.018 40.857 40.800 0.065 0.000 0.955 126 D HN 0.235 nan 8.370 nan 0.000 0.465 127 K N 0.022 120.500 120.400 0.130 0.000 2.057 127 K HA -0.056 4.261 4.320 -0.004 0.000 0.206 127 K C 2.221 179.014 176.600 0.321 0.000 1.050 127 K CA 0.787 57.182 56.287 0.182 0.000 0.935 127 K CB 0.006 32.597 32.500 0.152 0.000 0.715 127 K HN 0.020 nan 8.250 nan 0.000 0.439 128 M N 0.706 120.503 119.600 0.329 0.000 2.108 128 M HA -0.210 4.268 4.480 -0.004 0.000 0.261 128 M C 2.314 178.646 176.300 0.053 0.000 1.066 128 M CA 1.752 57.191 55.300 0.232 0.000 1.107 128 M CB -0.265 32.493 32.600 0.264 0.000 1.356 128 M HN 0.098 nan 8.290 nan 0.000 0.406 129 K N 0.708 120.877 120.400 -0.383 0.000 2.002 129 K HA -0.161 4.157 4.320 -0.004 0.000 0.209 129 K C 2.033 178.530 176.600 -0.172 0.000 1.048 129 K CA 1.650 57.519 56.287 -0.695 0.000 0.930 129 K CB -0.211 31.621 32.500 -1.113 0.000 0.714 129 K HN 0.263 nan 8.250 nan 0.000 0.438 130 A N 0.756 123.546 122.820 -0.050 0.000 1.917 130 A HA -0.212 4.106 4.320 -0.004 0.000 0.219 130 A C 2.066 179.733 177.584 0.138 0.000 1.182 130 A CA 1.753 53.823 52.037 0.055 0.000 0.633 130 A CB -0.919 18.137 19.000 0.095 0.000 0.819 130 A HN 0.578 nan 8.150 nan 0.000 0.448 131 F N 0.142 120.136 119.950 0.073 0.000 2.113 131 F HA -0.194 4.331 4.527 -0.004 0.000 0.297 131 F C 2.612 178.396 175.800 -0.027 0.000 1.103 131 F CA 1.654 59.702 58.000 0.079 0.000 1.248 131 F CB -0.749 38.375 39.000 0.206 0.000 0.999 131 F HN 0.395 nan 8.300 nan 0.000 0.475 132 C N 0.929 120.248 119.300 0.032 0.000 2.413 132 C HA -0.198 4.260 4.460 -0.004 0.000 0.277 132 C C 2.792 177.718 174.990 -0.107 0.000 1.265 132 C CA 1.604 60.577 59.018 -0.075 0.000 1.752 132 C CB -1.326 26.460 27.740 0.077 0.000 1.998 132 C HN 0.632 nan 8.230 nan 0.000 0.489 133 Q N 0.942 120.710 119.800 -0.054 0.000 2.050 133 Q HA -0.121 4.217 4.340 -0.004 0.000 0.202 133 Q C 2.563 178.533 176.000 -0.050 0.000 0.980 133 Q CA 1.755 57.538 55.803 -0.032 0.000 0.840 133 Q CB -0.521 28.213 28.738 -0.006 0.000 0.898 133 Q HN 0.728 nan 8.270 nan 0.000 0.424 134 R N -0.617 119.847 120.500 -0.059 0.000 2.091 134 R HA -0.114 4.224 4.340 -0.004 0.000 0.238 134 R C 2.348 178.613 176.300 -0.058 0.000 1.136 134 R CA 1.660 57.755 56.100 -0.007 0.000 0.959 134 R CB -0.446 29.919 30.300 0.108 0.000 0.856 134 R HN 0.142 nan 8.270 nan 0.000 0.437 135 V N 0.818 120.551 119.914 -0.302 0.000 2.323 135 V HA -0.180 3.937 4.120 -0.004 0.000 0.244 135 V C 2.330 178.332 176.094 -0.153 0.000 1.041 135 V CA 1.589 63.692 62.300 -0.327 0.000 1.025 135 V CB -0.495 30.931 31.823 -0.662 0.000 0.656 135 V HN 0.280 nan 8.190 nan 0.000 0.451 136 R N 1.022 121.445 120.500 -0.128 0.000 2.092 136 R HA -0.115 4.223 4.340 -0.004 0.000 0.231 136 R C 2.515 178.796 176.300 -0.031 0.000 1.119 136 R CA 1.642 57.703 56.100 -0.065 0.000 0.970 136 R CB -0.546 29.728 30.300 -0.043 0.000 0.864 136 R HN 0.657 nan 8.270 nan 0.000 0.440 137 S N -0.636 115.051 115.700 -0.022 0.000 2.515 137 S HA 0.017 4.485 4.470 -0.004 0.000 0.231 137 S C 1.480 176.084 174.600 0.007 0.000 0.987 137 S CA 0.785 58.983 58.200 -0.002 0.000 0.936 137 S CB 0.282 63.485 63.200 0.004 0.000 0.766 137 S HN 0.551 nan 8.310 nan 0.000 0.528 138 G N 1.029 109.836 108.800 0.011 0.000 2.176 138 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.253 138 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.253 138 G C 0.440 175.366 174.900 0.043 0.000 0.979 138 G CA 0.566 45.683 45.100 0.028 0.000 0.641 138 G HN 0.589 nan 8.290 nan 0.000 0.530 139 D N -0.812 119.617 120.400 0.049 0.000 2.117 139 D HA -0.072 4.566 4.640 -0.004 0.000 0.197 139 D C 1.132 177.476 176.300 0.075 0.000 0.987 139 D CA 0.899 54.930 54.000 0.051 0.000 0.829 139 D CB -0.054 40.778 40.800 0.053 0.000 0.961 139 D HN 0.410 nan 8.370 nan 0.000 0.460 140 W N 2.087 123.335 121.300 -0.087 0.000 2.304 140 W HA 0.325 4.983 4.660 -0.004 0.000 0.313 140 W C -0.577 175.897 176.519 -0.076 0.000 1.323 140 W CA -0.224 57.066 57.345 -0.093 0.000 1.223 140 W CB 0.211 29.563 29.460 -0.180 0.000 1.237 140 W HN -0.193 nan 8.180 nan 0.000 0.535 141 K N 3.451 123.738 120.400 -0.188 0.000 2.318 141 K HA 0.551 4.869 4.320 -0.004 0.000 0.249 141 K C 0.621 177.188 176.600 -0.054 0.000 0.942 141 K CA -0.556 55.700 56.287 -0.051 0.000 0.808 141 K CB 1.754 34.217 32.500 -0.062 0.000 1.189 141 K HN 0.542 nan 8.250 nan 0.000 0.428 142 G N 0.589 109.430 108.800 0.068 0.000 2.631 142 G HA2 -0.063 3.894 3.960 -0.004 0.000 0.271 142 G HA3 -0.063 3.894 3.960 -0.004 0.000 0.271 142 G C 0.517 175.593 174.900 0.293 0.000 1.302 142 G CA 0.109 45.323 45.100 0.190 0.000 1.002 142 G HN 0.852 nan 8.290 nan 0.000 0.519 143 Y N -1.951 118.694 120.300 0.574 0.000 2.421 143 Y HA -0.001 4.546 4.550 -0.004 0.000 0.292 143 Y C 2.290 178.286 175.900 0.160 0.000 1.136 143 Y CA 1.435 59.734 58.100 0.330 0.000 1.255 143 Y CB -0.632 38.041 38.460 0.354 0.000 0.991 143 Y HN 0.333 nan 8.280 nan 0.000 0.552 144 T N -3.203 111.102 114.554 -0.415 0.000 3.163 144 T HA 0.468 4.815 4.350 -0.004 0.000 0.252 144 T C 1.397 176.021 174.700 -0.126 0.000 1.056 144 T CA 0.078 61.988 62.100 -0.316 0.000 0.947 144 T CB -0.337 68.251 68.868 -0.467 0.000 1.016 144 T HN 0.894 nan 8.240 nan 0.000 0.554 145 G N 1.563 110.329 108.800 -0.058 0.000 2.147 145 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.244 145 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.244 145 G C -0.179 174.708 174.900 -0.021 0.000 1.005 145 G CA -0.083 44.998 45.100 -0.031 0.000 0.713 145 G HN 0.645 nan 8.290 nan 0.000 0.515 146 K N 0.747 121.141 120.400 -0.010 0.000 2.156 146 K HA 0.581 4.899 4.320 -0.004 0.000 0.254 146 K C 0.995 177.622 176.600 0.044 0.000 0.950 146 K CA -0.110 56.184 56.287 0.011 0.000 0.849 146 K CB 1.401 33.906 32.500 0.007 0.000 1.100 146 K HN 0.327 nan 8.250 nan 0.000 0.434 147 T N -1.118 113.462 114.554 0.043 0.000 2.802 147 T HA 0.195 4.542 4.350 -0.004 0.000 0.305 147 T C 0.628 175.367 174.700 0.066 0.000 1.053 147 T CA -0.677 61.458 62.100 0.059 0.000 1.058 147 T CB 0.350 69.241 68.868 0.039 0.000 0.988 147 T HN 0.212 nan 8.240 nan 0.000 0.539 148 I N 2.826 123.431 120.570 0.058 0.000 2.371 148 I HA 0.198 4.366 4.170 -0.004 0.000 0.290 148 I C 1.676 177.803 176.117 0.017 0.000 1.028 148 I CA -0.252 61.065 61.300 0.030 0.000 1.345 148 I CB 0.728 38.706 38.000 -0.037 0.000 1.407 148 I HN 1.088 nan 8.210 nan 0.000 0.501 149 T N 0.700 115.276 114.554 0.037 0.000 2.971 149 T HA 0.260 4.608 4.350 -0.004 0.000 0.252 149 T C 0.164 174.906 174.700 0.070 0.000 1.022 149 T CA -0.151 61.980 62.100 0.051 0.000 0.980 149 T CB 0.151 69.062 68.868 0.073 0.000 1.044 149 T HN 0.450 nan 8.240 nan 0.000 0.501 150 D N 0.485 120.914 120.400 0.049 0.000 2.896 150 D HA 0.607 5.245 4.640 -0.004 0.000 0.241 150 D C -1.522 174.738 176.300 -0.066 0.000 1.188 150 D CA -0.488 53.563 54.000 0.085 0.000 0.879 150 D CB 2.712 43.591 40.800 0.133 0.000 1.553 150 D HN -0.004 nan 8.370 nan 0.000 0.515 151 V N 2.881 122.759 119.914 -0.060 0.000 2.417 151 V HA 0.487 4.604 4.120 -0.004 0.000 0.291 151 V C -0.610 175.350 176.094 -0.223 0.000 1.024 151 V CA -0.610 61.575 62.300 -0.192 0.000 0.861 151 V CB 1.290 33.008 31.823 -0.176 0.000 0.985 151 V HN 0.447 nan 8.190 nan 0.000 0.436 152 I N 4.497 124.844 120.570 -0.371 0.000 2.420 152 I HA 0.354 4.522 4.170 -0.004 0.000 0.282 152 I C -0.027 175.956 176.117 -0.222 0.000 1.019 152 I CA -0.206 60.890 61.300 -0.340 0.000 1.130 152 I CB 1.347 39.028 38.000 -0.533 0.000 1.262 152 I HN 0.516 nan 8.210 nan 0.000 0.454 153 N N 6.613 125.140 118.700 -0.288 0.000 2.430 153 N HA 0.481 5.219 4.740 -0.004 0.000 0.265 153 N C -0.996 174.507 175.510 -0.012 0.000 1.100 153 N CA -0.084 52.886 53.050 -0.134 0.000 0.961 153 N CB 0.715 39.130 38.487 -0.120 0.000 1.075 153 N HN 0.468 nan 8.380 nan 0.000 0.478 154 I N 2.774 123.364 120.570 0.033 0.000 2.355 154 I HA 0.602 4.769 4.170 -0.004 0.000 0.288 154 I C 0.634 176.760 176.117 0.015 0.000 0.999 154 I CA -0.588 60.730 61.300 0.030 0.000 1.163 154 I CB 1.471 39.494 38.000 0.039 0.000 1.316 154 I HN 0.602 nan 8.210 nan 0.000 0.454 155 G N 6.418 115.231 108.800 0.021 0.000 2.523 155 G HA2 0.600 4.558 3.960 -0.004 0.000 0.291 155 G HA3 0.600 4.558 3.960 -0.004 0.000 0.291 155 G C -1.432 173.474 174.900 0.011 0.000 1.450 155 G CA -0.675 44.429 45.100 0.007 0.000 0.790 155 G HN 0.649 nan 8.290 nan 0.000 0.496 156 I N -1.479 119.088 120.570 -0.005 0.000 2.910 156 I HA 0.863 5.030 4.170 -0.004 0.000 0.310 156 I C 1.130 177.230 176.117 -0.029 0.000 1.043 156 I CA -0.111 61.184 61.300 -0.009 0.000 1.053 156 I CB 1.804 39.797 38.000 -0.013 0.000 1.242 156 I HN 1.716 nan 8.210 nan 0.000 0.452 157 G N 2.952 111.726 108.800 -0.044 0.000 2.685 157 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.329 157 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.329 157 G C 0.910 175.747 174.900 -0.105 0.000 1.271 157 G CA 0.849 45.900 45.100 -0.081 0.000 1.003 157 G HN 1.451 nan 8.290 nan 0.000 0.549 158 G N -0.768 107.965 108.800 -0.112 0.000 2.509 158 G HA2 0.171 4.128 3.960 -0.004 0.000 0.218 158 G HA3 0.171 4.128 3.960 -0.004 0.000 0.218 158 G C 1.788 176.630 174.900 -0.096 0.000 1.124 158 G CA 1.702 46.727 45.100 -0.126 0.000 0.776 158 G HN 0.985 nan 8.290 nan 0.000 0.547 159 S N -0.389 115.271 115.700 -0.067 0.000 2.603 159 S HA 0.107 4.575 4.470 -0.004 0.000 0.220 159 S C 1.309 175.886 174.600 -0.039 0.000 0.967 159 S CA 1.012 59.174 58.200 -0.064 0.000 0.920 159 S CB 0.123 63.309 63.200 -0.022 0.000 0.773 159 S HN 0.733 nan 8.310 nan 0.000 0.529 160 D N -0.353 120.015 120.400 -0.053 0.000 2.954 160 D HA 0.073 4.711 4.640 -0.004 0.000 0.266 160 D C 1.562 177.764 176.300 -0.164 0.000 1.277 160 D CA -0.224 53.752 54.000 -0.040 0.000 1.130 160 D CB -0.658 40.143 40.800 0.003 0.000 1.440 160 D HN 0.066 nan 8.370 nan 0.000 0.427 161 L N 1.234 122.375 121.223 -0.137 0.000 2.083 161 L HA 0.236 4.574 4.340 -0.004 0.000 0.209 161 L C 2.057 178.861 176.870 -0.110 0.000 1.083 161 L CA 2.510 57.266 54.840 -0.140 0.000 0.752 161 L CB -1.181 40.810 42.059 -0.113 0.000 0.899 161 L HN 0.323 nan 8.230 nan 0.000 0.433 162 G N -0.317 108.455 108.800 -0.047 0.000 2.484 162 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.215 162 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.215 162 G C -0.569 174.127 174.900 -0.339 0.000 1.219 162 G CA 0.838 45.837 45.100 -0.168 0.000 0.791 162 G HN 0.343 nan 8.290 nan 0.000 0.550 163 P HA -0.100 nan 4.420 nan 0.000 0.216 163 P C 2.056 179.057 177.300 -0.497 0.000 1.150 163 P CA 0.806 63.764 63.100 -0.236 0.000 0.843 163 P CB -0.094 31.595 31.700 -0.018 0.000 0.787 164 L N -1.135 119.526 121.223 -0.935 0.000 2.027 164 L HA -0.094 4.244 4.340 -0.004 0.000 0.206 164 L C 2.037 178.561 176.870 -0.575 0.000 1.074 164 L CA 2.088 56.135 54.840 -1.323 0.000 0.745 164 L CB -1.870 39.440 42.059 -1.248 0.000 0.898 164 L HN -0.026 nan 8.230 nan 0.000 0.433 165 M N -0.816 118.537 119.600 -0.413 0.000 2.117 165 M HA -0.137 4.341 4.480 -0.004 0.000 0.262 165 M C 2.144 178.316 176.300 -0.213 0.000 1.065 165 M CA 2.010 57.141 55.300 -0.282 0.000 1.114 165 M CB -0.480 31.956 32.600 -0.273 0.000 1.361 165 M HN 0.202 nan 8.290 nan 0.000 0.408 166 V N 0.986 120.740 119.914 -0.267 0.000 2.295 166 V HA -0.266 3.851 4.120 -0.004 0.000 0.246 166 V C 2.619 178.668 176.094 -0.075 0.000 1.049 166 V CA 2.385 64.575 62.300 -0.182 0.000 1.024 166 V CB -1.573 30.108 31.823 -0.236 0.000 0.648 166 V HN 0.679 nan 8.190 nan 0.000 0.447 167 T N -2.007 112.513 114.554 -0.058 0.000 2.803 167 T HA -0.211 4.137 4.350 -0.004 0.000 0.269 167 T C 1.680 176.434 174.700 0.089 0.000 1.052 167 T CA 1.446 63.588 62.100 0.069 0.000 1.136 167 T CB -0.304 68.610 68.868 0.076 0.000 0.864 167 T HN 0.452 nan 8.240 nan 0.000 0.467 168 E N 1.547 121.772 120.200 0.042 0.000 2.107 168 E HA 0.107 4.455 4.350 -0.004 0.000 0.191 168 E C 2.632 179.340 176.600 0.181 0.000 0.982 168 E CA 1.109 57.603 56.400 0.156 0.000 0.809 168 E CB -0.514 29.290 29.700 0.174 0.000 0.756 168 E HN 0.687 nan 8.360 nan 0.000 0.459 169 A N 0.625 123.500 122.820 0.092 0.000 1.969 169 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 169 A C 1.684 179.233 177.584 -0.059 0.000 1.169 169 A CA 0.889 52.974 52.037 0.080 0.000 0.635 169 A CB -0.017 19.011 19.000 0.046 0.000 0.810 169 A HN 0.108 nan 8.150 nan 0.000 0.445 170 L N -0.758 120.443 121.223 -0.036 0.000 2.872 170 L HA 0.270 4.608 4.340 -0.004 0.000 0.245 170 L C 1.488 178.364 176.870 0.010 0.000 1.211 170 L CA 0.301 55.158 54.840 0.029 0.000 1.013 170 L CB -0.209 41.873 42.059 0.039 0.000 1.326 170 L HN 0.169 nan 8.230 nan 0.000 0.525 171 K N 1.496 121.784 120.400 -0.187 0.000 2.052 171 K HA -0.171 4.147 4.320 -0.004 0.000 0.215 171 K C -0.620 175.875 176.600 -0.176 0.000 1.053 171 K CA 2.034 58.253 56.287 -0.114 0.000 0.934 171 K CB -1.190 31.273 32.500 -0.061 0.000 0.717 171 K HN 0.138 nan 8.250 nan 0.000 0.450 172 P HA -0.156 nan 4.420 nan 0.000 0.220 172 P C 0.124 177.127 177.300 -0.495 0.000 1.144 172 P CA 1.272 64.127 63.100 -0.408 0.000 0.800 172 P CB -0.041 31.288 31.700 -0.620 0.000 0.772 173 Y N -1.214 118.989 120.300 -0.161 0.000 2.537 173 Y HA 0.124 4.672 4.550 -0.004 0.000 0.303 173 Y C 1.609 177.407 175.900 -0.169 0.000 1.176 173 Y CA 0.153 58.175 58.100 -0.129 0.000 1.273 173 Y CB -0.661 37.739 38.460 -0.099 0.000 1.110 173 Y HN 0.037 nan 8.280 nan 0.000 0.518 174 S N -2.684 112.918 115.700 -0.163 0.000 2.568 174 S HA 0.163 4.631 4.470 -0.004 0.000 0.232 174 S C 0.458 174.915 174.600 -0.238 0.000 0.975 174 S CA -0.526 57.466 58.200 -0.346 0.000 0.949 174 S CB -0.054 62.658 63.200 -0.814 0.000 0.829 174 S HN 0.083 nan 8.310 nan 0.000 0.479 175 S N 1.574 117.192 115.700 -0.137 0.000 2.537 175 S HA 0.467 4.935 4.470 -0.004 0.000 0.286 175 S C 1.406 175.964 174.600 -0.070 0.000 1.299 175 S CA 0.870 59.016 58.200 -0.090 0.000 1.067 175 S CB 0.201 63.360 63.200 -0.068 0.000 0.864 175 S HN 1.223 nan 8.310 nan 0.000 0.494 176 G N 2.836 111.603 108.800 -0.055 0.000 2.217 176 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.246 176 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.246 176 G C 0.358 175.233 174.900 -0.042 0.000 0.990 176 G CA -0.104 44.974 45.100 -0.036 0.000 0.627 176 G HN 1.093 nan 8.290 nan 0.000 0.522 177 G N 0.487 109.243 108.800 -0.074 0.000 2.477 177 G HA2 0.743 4.701 3.960 -0.004 0.000 0.304 177 G HA3 0.743 4.701 3.960 -0.004 0.000 0.304 177 G C -1.836 173.058 174.900 -0.009 0.000 1.175 177 G CA -0.494 44.571 45.100 -0.059 0.000 0.907 177 G HN 0.316 nan 8.290 nan 0.000 0.509 178 P HA 0.333 nan 4.420 nan 0.000 0.281 178 P C -0.399 176.977 177.300 0.126 0.000 1.264 178 P CA -0.707 62.425 63.100 0.053 0.000 0.824 178 P CB 1.416 33.123 31.700 0.011 0.000 1.092 179 R N -0.059 120.485 120.500 0.074 0.000 2.590 179 R HA 0.306 4.644 4.340 -0.004 0.000 0.274 179 R C 0.060 176.258 176.300 -0.169 0.000 1.061 179 R CA -0.404 55.675 56.100 -0.036 0.000 1.081 179 R CB 0.080 30.335 30.300 -0.075 0.000 0.984 179 R HN 0.333 nan 8.270 nan 0.000 0.448 180 V N -0.358 119.275 119.914 -0.468 0.000 2.581 180 V HA 0.614 4.732 4.120 -0.004 0.000 0.303 180 V C -0.904 174.747 176.094 -0.738 0.000 1.041 180 V CA -1.167 60.796 62.300 -0.561 0.000 0.907 180 V CB 1.157 32.570 31.823 -0.683 0.000 0.994 180 V HN 0.663 nan 8.190 nan 0.000 0.442 181 W N 2.362 123.264 121.300 -0.664 0.000 2.844 181 W HA 0.821 5.479 4.660 -0.003 0.000 0.340 181 W C -1.163 174.872 176.519 -0.807 0.000 1.093 181 W CA -0.776 56.269 57.345 -0.500 0.000 1.212 181 W CB 1.941 31.209 29.460 -0.319 0.000 1.422 181 W HN 0.480 nan 8.180 nan 0.000 0.515 182 F N 1.948 121.964 119.950 0.109 0.000 2.507 182 F HA 0.600 5.125 4.527 -0.004 0.000 0.328 182 F C -0.299 175.441 175.800 -0.101 0.000 1.136 182 F CA -1.181 56.824 58.000 0.009 0.000 0.930 182 F CB 1.277 40.278 39.000 0.002 0.000 1.166 182 F HN -0.181 nan 8.300 nan 0.000 0.436 183 V N 2.567 122.447 119.914 -0.057 0.000 2.459 183 V HA 0.479 4.597 4.120 -0.004 0.000 0.295 183 V C 0.038 176.059 176.094 -0.122 0.000 1.029 183 V CA -0.158 61.910 62.300 -0.388 0.000 0.874 183 V CB 1.643 33.295 31.823 -0.286 0.000 0.985 183 V HN 0.941 nan 8.190 nan 0.000 0.438 184 S N 2.260 117.952 115.700 -0.013 0.000 2.917 184 S HA 0.153 4.620 4.470 -0.004 0.000 0.269 184 S C 0.552 175.256 174.600 0.174 0.000 1.072 184 S CA -0.255 58.020 58.200 0.125 0.000 0.967 184 S CB -0.049 63.237 63.200 0.143 0.000 0.906 184 S HN 0.547 nan 8.310 nan 0.000 0.463 185 N N 1.787 120.713 118.700 0.375 0.000 2.513 185 N HA 0.233 4.971 4.740 -0.004 0.000 0.268 185 N C 0.737 176.326 175.510 0.131 0.000 1.180 185 N CA -0.176 52.994 53.050 0.201 0.000 0.948 185 N CB 1.009 39.585 38.487 0.149 0.000 1.083 185 N HN 0.255 nan 8.380 nan 0.000 0.455 186 I N 1.952 122.563 120.570 0.068 0.000 2.493 186 I HA -0.124 4.044 4.170 -0.004 0.000 0.254 186 I C 0.343 176.491 176.117 0.051 0.000 1.160 186 I CA 0.687 62.013 61.300 0.044 0.000 1.445 186 I CB -0.622 37.392 38.000 0.023 0.000 1.086 186 I HN 0.558 nan 8.210 nan 0.000 0.433 187 D N 0.529 120.963 120.400 0.056 0.000 2.502 187 D HA -0.026 4.612 4.640 -0.004 0.000 0.249 187 D C 1.604 177.946 176.300 0.070 0.000 1.188 187 D CA 0.885 54.914 54.000 0.049 0.000 0.890 187 D CB 0.802 41.622 40.800 0.033 0.000 1.140 187 D HN 0.335 nan 8.370 nan 0.000 0.505 188 G N 2.947 111.777 108.800 0.049 0.000 2.485 188 G HA2 -0.326 3.631 3.960 -0.004 0.000 0.221 188 G HA3 -0.326 3.631 3.960 -0.004 0.000 0.221 188 G C 1.477 176.411 174.900 0.057 0.000 1.115 188 G CA 1.420 46.547 45.100 0.046 0.000 0.751 188 G HN 0.650 nan 8.290 nan 0.000 0.567 189 T N -1.922 112.669 114.554 0.061 0.000 2.881 189 T HA -0.196 4.151 4.350 -0.004 0.000 0.270 189 T C 2.088 176.861 174.700 0.122 0.000 1.068 189 T CA 1.683 63.822 62.100 0.065 0.000 1.131 189 T CB -0.435 68.460 68.868 0.044 0.000 0.871 189 T HN 0.321 nan 8.240 nan 0.000 0.479 190 H N 0.650 119.729 119.070 0.015 0.000 2.321 190 H HA 0.103 4.657 4.556 -0.004 0.000 0.300 190 H C 2.012 177.343 175.328 0.006 0.000 1.087 190 H CA 1.399 57.462 56.048 0.025 0.000 1.319 190 H CB -0.615 29.166 29.762 0.033 0.000 1.379 190 H HN 0.428 nan 8.280 nan 0.000 0.501 191 I N 0.526 121.126 120.570 0.051 0.000 2.500 191 I HA -0.005 4.163 4.170 -0.004 0.000 0.252 191 I C 2.362 178.423 176.117 -0.094 0.000 1.142 191 I CA 1.216 62.475 61.300 -0.069 0.000 1.451 191 I CB -0.908 37.052 38.000 -0.067 0.000 1.093 191 I HN 0.260 nan 8.210 nan 0.000 0.430 192 A N 1.382 124.183 122.820 -0.033 0.000 1.858 192 A HA -0.262 4.056 4.320 -0.004 0.000 0.216 192 A C 2.326 179.875 177.584 -0.059 0.000 1.190 192 A CA 2.166 54.177 52.037 -0.044 0.000 0.617 192 A CB -0.797 18.205 19.000 0.004 0.000 0.827 192 A HN 0.588 nan 8.150 nan 0.000 0.443 193 K N -1.279 119.118 120.400 -0.005 0.000 2.288 193 K HA -0.039 4.279 4.320 -0.004 0.000 0.201 193 K C 1.540 178.118 176.600 -0.037 0.000 1.048 193 K CA 1.698 57.993 56.287 0.013 0.000 0.956 193 K CB -0.446 32.101 32.500 0.079 0.000 0.746 193 K HN 0.299 nan 8.250 nan 0.000 0.461 194 T N 1.447 115.938 114.554 -0.105 0.000 2.852 194 T HA 0.008 4.356 4.350 -0.004 0.000 0.256 194 T C 1.576 175.974 174.700 -0.503 0.000 1.038 194 T CA 0.458 62.391 62.100 -0.279 0.000 1.141 194 T CB -0.070 68.661 68.868 -0.229 0.000 0.869 194 T HN 0.007 nan 8.240 nan 0.000 0.439 195 L N 1.659 122.593 121.223 -0.483 0.000 2.127 195 L HA 0.062 4.400 4.340 -0.004 0.000 0.211 195 L C 2.644 179.267 176.870 -0.412 0.000 1.089 195 L CA 1.220 55.606 54.840 -0.757 0.000 0.757 195 L CB -1.286 40.197 42.059 -0.961 0.000 0.899 195 L HN 0.254 nan 8.230 nan 0.000 0.434 196 A N -2.654 120.045 122.820 -0.201 0.000 2.172 196 A HA -0.157 4.160 4.320 -0.004 0.000 0.216 196 A C 2.042 179.610 177.584 -0.027 0.000 1.154 196 A CA 1.268 53.286 52.037 -0.033 0.000 0.701 196 A CB -0.770 18.228 19.000 -0.003 0.000 0.789 196 A HN 0.515 nan 8.150 nan 0.000 0.465 197 C N -0.374 118.833 119.300 -0.156 0.000 2.778 197 C HA 0.531 4.988 4.460 -0.004 0.000 0.294 197 C C -0.122 174.761 174.990 -0.179 0.000 1.331 197 C CA -0.525 58.415 59.018 -0.131 0.000 1.741 197 C CB -1.562 26.090 27.740 -0.147 0.000 2.106 197 C HN 0.379 nan 8.230 nan 0.000 0.603 198 L N 1.238 122.389 121.223 -0.120 0.000 2.323 198 L HA 0.557 4.895 4.340 -0.004 0.000 0.265 198 L C -0.256 176.789 176.870 0.293 0.000 1.012 198 L CA -0.267 54.563 54.840 -0.017 0.000 0.820 198 L CB 0.901 42.836 42.059 -0.207 0.000 1.334 198 L HN 0.037 nan 8.230 nan 0.000 0.427 199 N N 1.762 120.620 118.700 0.264 0.000 2.446 199 N HA 0.386 5.124 4.740 -0.004 0.000 0.265 199 N C -2.196 173.521 175.510 0.344 0.000 0.975 199 N CA -1.951 51.252 53.050 0.254 0.000 0.928 199 N CB 2.395 40.970 38.487 0.146 0.000 1.160 199 N HN 0.195 nan 8.380 nan 0.000 0.495 200 P HA -0.132 nan 4.420 nan 0.000 0.218 200 P C 0.568 178.137 177.300 0.449 0.000 1.148 200 P CA 1.330 64.616 63.100 0.309 0.000 0.822 200 P CB 0.215 31.773 31.700 -0.235 0.000 0.784 201 E N -0.234 120.130 120.200 0.273 0.000 2.418 201 E HA -0.043 4.305 4.350 -0.004 0.000 0.197 201 E C 0.878 177.685 176.600 0.346 0.000 1.026 201 E CA 1.114 57.648 56.400 0.224 0.000 0.862 201 E CB -0.495 29.102 29.700 -0.172 0.000 0.799 201 E HN 0.283 nan 8.360 nan 0.000 0.518 202 S N -0.399 115.485 115.700 0.307 0.000 2.846 202 S HA 0.265 4.733 4.470 -0.004 0.000 0.249 202 S C -0.088 174.622 174.600 0.183 0.000 1.028 202 S CA -0.768 57.563 58.200 0.219 0.000 1.043 202 S CB 0.771 64.047 63.200 0.127 0.000 0.990 202 S HN -0.007 nan 8.310 nan 0.000 0.564 203 S N 1.861 117.729 115.700 0.280 0.000 2.451 203 S HA 0.706 5.174 4.470 -0.004 0.000 0.301 203 S C -1.002 173.581 174.600 -0.027 0.000 1.116 203 S CA -0.591 57.636 58.200 0.044 0.000 1.093 203 S CB 1.549 64.746 63.200 -0.004 0.000 1.017 203 S HN 0.516 nan 8.310 nan 0.000 0.482 204 L N 3.921 124.973 121.223 -0.285 0.000 2.325 204 L HA 0.645 4.983 4.340 -0.004 0.000 0.281 204 L C -1.647 174.936 176.870 -0.478 0.000 1.004 204 L CA -0.309 54.360 54.840 -0.286 0.000 0.823 204 L CB 0.408 42.329 42.059 -0.229 0.000 1.236 204 L HN 0.515 nan 8.230 nan 0.000 0.415 205 F N 5.361 125.103 119.950 -0.346 0.000 2.399 205 F HA 0.560 5.085 4.527 -0.003 0.000 0.334 205 F C 0.129 175.842 175.800 -0.144 0.000 1.097 205 F CA -0.347 57.457 58.000 -0.326 0.000 1.076 205 F CB 1.324 39.949 39.000 -0.624 0.000 1.162 205 F HN 0.222 nan 8.300 nan 0.000 0.495 206 I N 4.788 125.406 120.570 0.079 0.000 2.410 206 I HA 0.286 4.453 4.170 -0.004 0.000 0.286 206 I C -1.018 175.158 176.117 0.098 0.000 1.009 206 I CA -0.678 60.653 61.300 0.051 0.000 1.111 206 I CB 1.379 39.343 38.000 -0.061 0.000 1.262 206 I HN 0.263 nan 8.210 nan 0.000 0.443 207 I N 5.776 126.431 120.570 0.142 0.000 2.297 207 I HA 0.358 4.526 4.170 -0.004 0.000 0.291 207 I C 0.621 176.808 176.117 0.118 0.000 1.033 207 I CA -0.644 60.712 61.300 0.093 0.000 1.253 207 I CB 0.970 39.002 38.000 0.053 0.000 1.396 207 I HN 0.533 nan 8.210 nan 0.000 0.476 208 A N 5.033 127.882 122.820 0.049 0.000 2.341 208 A HA 0.631 4.949 4.320 -0.004 0.000 0.326 208 A C 0.169 177.799 177.584 0.077 0.000 1.402 208 A CA -0.299 51.779 52.037 0.069 0.000 0.957 208 A CB 0.444 19.449 19.000 0.008 0.000 1.151 208 A HN 0.666 nan 8.150 nan 0.000 0.533 209 S N 2.251 118.058 115.700 0.177 0.000 2.616 209 S HA 0.247 4.715 4.470 -0.004 0.000 0.276 209 S C 0.507 175.236 174.600 0.215 0.000 1.159 209 S CA -0.518 57.766 58.200 0.139 0.000 1.000 209 S CB 1.013 64.179 63.200 -0.057 0.000 1.117 209 S HN 0.723 nan 8.310 nan 0.000 0.464 210 K N 2.169 122.662 120.400 0.154 0.000 2.026 210 K HA -0.105 4.213 4.320 -0.004 0.000 0.208 210 K C 1.821 178.366 176.600 -0.091 0.000 1.048 210 K CA 2.274 58.471 56.287 -0.150 0.000 0.929 210 K CB -0.419 31.841 32.500 -0.400 0.000 0.713 210 K HN 0.797 nan 8.250 nan 0.000 0.439 211 T N -2.814 111.730 114.554 -0.017 0.000 3.081 211 T HA -0.034 4.314 4.350 -0.004 0.000 0.255 211 T C 0.884 175.657 174.700 0.122 0.000 1.113 211 T CA 0.291 62.398 62.100 0.011 0.000 1.082 211 T CB -0.379 68.487 68.868 -0.004 0.000 0.939 211 T HN 0.360 nan 8.240 nan 0.000 0.506 212 F N 1.904 121.814 119.950 -0.067 0.000 3.069 212 F HA -0.303 4.222 4.527 -0.004 0.000 0.285 212 F C 1.069 176.841 175.800 -0.048 0.000 0.827 212 F CA 1.172 59.132 58.000 -0.067 0.000 1.108 212 F CB -1.571 37.382 39.000 -0.079 0.000 1.252 212 F HN 0.533 nan 8.300 nan 0.000 0.483 213 T N -4.461 110.068 114.554 -0.041 0.000 3.058 213 T HA 0.175 4.523 4.350 -0.004 0.000 0.278 213 T C 0.489 175.144 174.700 -0.076 0.000 0.974 213 T CA 0.494 62.562 62.100 -0.053 0.000 0.893 213 T CB 0.040 68.911 68.868 0.005 0.000 1.138 213 T HN 0.103 nan 8.240 nan 0.000 0.529 214 T N 3.258 117.755 114.554 -0.096 0.000 2.800 214 T HA -0.024 4.324 4.350 -0.004 0.000 0.283 214 T C 1.296 175.944 174.700 -0.088 0.000 0.999 214 T CA 0.300 62.353 62.100 -0.078 0.000 1.176 214 T CB 1.069 69.888 68.868 -0.083 0.000 0.973 214 T HN 0.477 nan 8.240 nan 0.000 0.519 215 Q N 2.810 122.580 119.800 -0.051 0.000 2.030 215 Q HA -0.200 4.138 4.340 -0.004 0.000 0.204 215 Q C 2.242 178.217 176.000 -0.042 0.000 0.986 215 Q CA 1.707 57.486 55.803 -0.040 0.000 0.843 215 Q CB 0.056 28.783 28.738 -0.019 0.000 0.904 215 Q HN 0.845 nan 8.270 nan 0.000 0.420 216 E N -0.595 119.584 120.200 -0.034 0.000 2.106 216 E HA -0.131 4.216 4.350 -0.004 0.000 0.192 216 E C 1.910 178.484 176.600 -0.043 0.000 0.984 216 E CA 1.548 57.933 56.400 -0.025 0.000 0.806 216 E CB -0.581 29.115 29.700 -0.007 0.000 0.750 216 E HN 0.268 nan 8.360 nan 0.000 0.458 217 T N 1.843 116.353 114.554 -0.073 0.000 2.737 217 T HA -0.035 4.313 4.350 -0.004 0.000 0.265 217 T C 1.930 176.530 174.700 -0.167 0.000 1.038 217 T CA 0.942 62.976 62.100 -0.111 0.000 1.144 217 T CB -0.035 68.751 68.868 -0.137 0.000 0.866 217 T HN 0.065 nan 8.240 nan 0.000 0.434 218 I N 1.635 122.081 120.570 -0.208 0.000 2.315 218 I HA -0.094 4.074 4.170 -0.004 0.000 0.248 218 I C 2.593 178.667 176.117 -0.072 0.000 1.117 218 I CA 1.368 62.529 61.300 -0.230 0.000 1.404 218 I CB -1.725 36.134 38.000 -0.236 0.000 1.071 218 I HN 0.258 nan 8.210 nan 0.000 0.419 219 T N 1.348 115.874 114.554 -0.047 0.000 2.708 219 T HA -0.147 4.201 4.350 -0.004 0.000 0.266 219 T C 1.799 176.500 174.700 0.002 0.000 1.037 219 T CA 1.377 63.472 62.100 -0.008 0.000 1.146 219 T CB -0.220 68.644 68.868 -0.008 0.000 0.865 219 T HN 0.265 nan 8.240 nan 0.000 0.435 220 N N 1.226 119.917 118.700 -0.015 0.000 2.120 220 N HA -0.036 4.702 4.740 -0.004 0.000 0.188 220 N C 2.153 177.667 175.510 0.007 0.000 1.024 220 N CA 1.354 54.398 53.050 -0.011 0.000 0.852 220 N CB -0.503 37.970 38.487 -0.023 0.000 1.003 220 N HN 0.419 nan 8.380 nan 0.000 0.424 221 A N 1.254 124.078 122.820 0.007 0.000 1.908 221 A HA -0.159 4.158 4.320 -0.004 0.000 0.218 221 A C 2.092 179.837 177.584 0.268 0.000 1.181 221 A CA 1.500 53.595 52.037 0.097 0.000 0.627 221 A CB -0.559 18.355 19.000 -0.142 0.000 0.818 221 A HN 0.356 nan 8.150 nan 0.000 0.445 222 E N -1.159 119.172 120.200 0.219 0.000 2.150 222 E HA -0.104 4.244 4.350 -0.004 0.000 0.193 222 E C 1.988 178.612 176.600 0.040 0.000 0.985 222 E CA 1.412 57.884 56.400 0.118 0.000 0.814 222 E CB -0.161 29.586 29.700 0.079 0.000 0.752 222 E HN 0.600 nan 8.360 nan 0.000 0.466 223 T N 0.408 114.990 114.554 0.046 0.000 2.812 223 T HA -0.084 4.264 4.350 -0.004 0.000 0.264 223 T C 1.953 176.697 174.700 0.073 0.000 1.042 223 T CA 1.028 63.154 62.100 0.044 0.000 1.140 223 T CB -0.148 68.733 68.868 0.021 0.000 0.870 223 T HN 0.232 nan 8.240 nan 0.000 0.445 224 A N 1.724 124.553 122.820 0.014 0.000 1.908 224 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 224 A C 2.196 179.906 177.584 0.210 0.000 1.181 224 A CA 2.082 54.074 52.037 -0.076 0.000 0.627 224 A CB -0.538 18.147 19.000 -0.524 0.000 0.818 224 A HN 0.494 nan 8.150 nan 0.000 0.445 225 K N -0.609 119.879 120.400 0.147 0.000 2.097 225 K HA -0.186 4.132 4.320 -0.004 0.000 0.205 225 K C 1.177 177.837 176.600 0.099 0.000 1.050 225 K CA 1.648 57.944 56.287 0.016 0.000 0.938 225 K CB -0.184 31.979 32.500 -0.563 0.000 0.718 225 K HN 0.371 nan 8.250 nan 0.000 0.442 226 D N -0.171 120.269 120.400 0.066 0.000 2.144 226 D HA -0.171 4.467 4.640 -0.004 0.000 0.200 226 D C 1.422 177.804 176.300 0.137 0.000 0.978 226 D CA 0.855 54.889 54.000 0.057 0.000 0.833 226 D CB -0.328 40.492 40.800 0.032 0.000 0.961 226 D HN 0.427 nan 8.370 nan 0.000 0.470 227 W N 0.803 122.121 121.300 0.031 0.000 2.358 227 W HA -0.219 4.439 4.660 -0.003 0.000 0.303 227 W C 2.043 178.617 176.519 0.092 0.000 1.208 227 W CA 1.015 58.390 57.345 0.050 0.000 1.274 227 W CB -0.589 28.907 29.460 0.060 0.000 1.138 227 W HN -0.070 nan 8.180 nan 0.000 0.515 228 F N 0.642 120.669 119.950 0.129 0.000 2.102 228 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 228 F C 1.926 177.580 175.800 -0.244 0.000 1.105 228 F CA 1.722 59.657 58.000 -0.109 0.000 1.239 228 F CB -0.894 38.259 39.000 0.256 0.000 0.991 228 F HN -0.189 nan 8.300 nan 0.000 0.474 229 L N 0.418 121.570 121.223 -0.119 0.000 2.265 229 L HA -0.174 4.164 4.340 -0.004 0.000 0.215 229 L C 2.270 178.952 176.870 -0.313 0.000 1.117 229 L CA 1.219 55.902 54.840 -0.262 0.000 0.782 229 L CB -1.308 40.689 42.059 -0.102 0.000 0.914 229 L HN 0.282 nan 8.230 nan 0.000 0.441 230 L N -1.698 119.357 121.223 -0.280 0.000 2.079 230 L HA -0.247 4.091 4.340 -0.004 0.000 0.210 230 L C 2.358 179.041 176.870 -0.311 0.000 1.081 230 L CA 1.295 55.985 54.840 -0.250 0.000 0.752 230 L CB -0.412 41.519 42.059 -0.214 0.000 0.896 230 L HN 0.265 nan 8.230 nan 0.000 0.433 231 S N -0.569 114.858 115.700 -0.455 0.000 2.387 231 S HA 0.055 4.523 4.470 -0.004 0.000 0.221 231 S C 1.913 176.236 174.600 -0.461 0.000 1.041 231 S CA 0.814 58.770 58.200 -0.408 0.000 0.959 231 S CB 0.068 63.010 63.200 -0.429 0.000 0.843 231 S HN 0.440 nan 8.310 nan 0.000 0.488 232 A N 1.347 123.675 122.820 -0.820 0.000 2.238 232 A HA 0.103 4.421 4.320 -0.004 0.000 0.208 232 A C 1.267 178.538 177.584 -0.522 0.000 1.177 232 A CA 0.498 51.933 52.037 -1.004 0.000 0.804 232 A CB -0.237 17.660 19.000 -1.839 0.000 0.823 232 A HN 0.287 nan 8.150 nan 0.000 0.482 233 K N -0.227 119.956 120.400 -0.362 0.000 8.940 233 K HA -0.270 4.048 4.320 -0.004 0.000 0.489 233 K C 0.193 176.688 176.600 -0.174 0.000 0.452 233 K CA 2.084 58.242 56.287 -0.215 0.000 1.842 233 K CB -1.746 30.661 32.500 -0.155 0.000 0.915 233 K HN 0.606 nan 8.250 nan 0.000 1.015 234 D N 3.033 123.325 120.400 -0.180 0.000 2.383 234 D HA 0.168 4.806 4.640 -0.004 0.000 0.245 234 D C -1.682 174.583 176.300 -0.058 0.000 1.263 234 D CA -2.178 51.760 54.000 -0.104 0.000 0.936 234 D CB 0.916 41.669 40.800 -0.078 0.000 1.053 234 D HN -0.013 nan 8.370 nan 0.000 0.507 235 P HA -0.179 nan 4.420 nan 0.000 0.219 235 P C 1.086 178.403 177.300 0.028 0.000 1.144 235 P CA 1.079 64.170 63.100 -0.016 0.000 0.806 235 P CB 0.103 31.776 31.700 -0.044 0.000 0.771 236 S N -2.203 113.519 115.700 0.036 0.000 2.515 236 S HA -0.090 4.377 4.470 -0.004 0.000 0.231 236 S C 1.672 176.347 174.600 0.124 0.000 0.987 236 S CA 1.386 59.624 58.200 0.063 0.000 0.936 236 S CB -1.652 61.576 63.200 0.046 0.000 0.766 236 S HN 0.295 nan 8.310 nan 0.000 0.528 237 T N -0.458 114.194 114.554 0.163 0.000 3.067 237 T HA 0.146 4.494 4.350 -0.004 0.000 0.261 237 T C 1.659 176.595 174.700 0.395 0.000 1.110 237 T CA 0.489 62.767 62.100 0.297 0.000 1.113 237 T CB -0.687 68.344 68.868 0.272 0.000 0.917 237 T HN 0.207 nan 8.240 nan 0.000 0.499 238 V N 2.320 122.412 119.914 0.297 0.000 2.324 238 V HA -0.210 3.908 4.120 -0.004 0.000 0.250 238 V C 3.184 179.494 176.094 0.360 0.000 1.060 238 V CA 1.821 64.273 62.300 0.253 0.000 1.042 238 V CB -1.432 30.415 31.823 0.040 0.000 0.650 238 V HN 0.689 nan 8.190 nan 0.000 0.450 239 A N -0.866 122.127 122.820 0.288 0.000 2.131 239 A HA -0.237 4.081 4.320 -0.004 0.000 0.220 239 A C 2.238 180.069 177.584 0.412 0.000 1.158 239 A CA 1.834 54.055 52.037 0.307 0.000 0.665 239 A CB -0.401 18.724 19.000 0.207 0.000 0.795 239 A HN 0.597 nan 8.150 nan 0.000 0.460 240 K N -1.959 118.697 120.400 0.427 0.000 2.361 240 K HA 0.037 4.355 4.320 -0.004 0.000 0.196 240 K C 0.716 177.555 176.600 0.399 0.000 1.039 240 K CA 0.860 57.412 56.287 0.442 0.000 1.001 240 K CB 0.072 32.778 32.500 0.343 0.000 0.795 240 K HN 0.650 nan 8.250 nan 0.000 0.495 241 H N -1.954 117.305 119.070 0.315 0.000 2.893 241 H HA 0.256 4.810 4.556 -0.003 0.000 0.270 241 H C -1.059 174.228 175.328 -0.069 0.000 1.095 241 H CA -0.092 55.997 56.048 0.069 0.000 1.186 241 H CB 0.533 30.067 29.762 -0.381 0.000 1.562 241 H HN -0.110 nan 8.280 nan 0.000 0.536 242 F N 1.159 121.284 119.950 0.290 0.000 2.617 242 F HA 0.394 4.919 4.527 -0.004 0.000 0.325 242 F C -0.229 175.701 175.800 0.217 0.000 1.179 242 F CA -1.272 56.898 58.000 0.283 0.000 0.965 242 F CB 1.668 40.861 39.000 0.322 0.000 1.232 242 F HN -0.151 nan 8.300 nan 0.000 0.461 243 V N 0.341 120.425 119.914 0.283 0.000 3.166 243 V HA 1.037 5.154 4.120 -0.004 0.000 0.317 243 V C -0.759 175.425 176.094 0.149 0.000 1.136 243 V CA -1.104 61.292 62.300 0.160 0.000 1.035 243 V CB 1.682 33.493 31.823 -0.021 0.000 1.110 243 V HN 0.904 nan 8.190 nan 0.000 0.450 244 A N 1.773 124.665 122.820 0.120 0.000 2.422 244 A HA 0.829 5.147 4.320 -0.004 0.000 0.302 244 A C -0.987 176.703 177.584 0.177 0.000 1.041 244 A CA -0.694 51.415 52.037 0.120 0.000 0.708 244 A CB 1.415 20.373 19.000 -0.070 0.000 1.257 244 A HN 1.044 nan 8.150 nan 0.000 0.414 245 L N 2.245 123.579 121.223 0.185 0.000 2.297 245 L HA 0.705 5.043 4.340 -0.004 0.000 0.277 245 L C 0.233 177.307 176.870 0.339 0.000 1.040 245 L CA -0.191 54.787 54.840 0.231 0.000 0.867 245 L CB 0.613 42.725 42.059 0.088 0.000 1.244 245 L HN 0.673 nan 8.230 nan 0.000 0.433 246 S N 0.766 116.578 115.700 0.188 0.000 2.636 246 S HA 0.406 4.873 4.470 -0.004 0.000 0.266 246 S C -0.019 174.468 174.600 -0.189 0.000 1.147 246 S CA -0.218 57.994 58.200 0.020 0.000 0.815 246 S CB 2.189 65.413 63.200 0.040 0.000 1.119 246 S HN 0.431 nan 8.310 nan 0.000 0.470 247 T N 1.313 115.713 114.554 -0.256 0.000 2.975 247 T HA 0.315 4.662 4.350 -0.004 0.000 0.261 247 T C 0.071 174.661 174.700 -0.184 0.000 0.984 247 T CA -0.086 61.849 62.100 -0.275 0.000 0.911 247 T CB -0.179 68.466 68.868 -0.372 0.000 1.127 247 T HN 0.410 nan 8.240 nan 0.000 0.514 248 N N 2.451 121.059 118.700 -0.153 0.000 2.807 248 N HA 0.070 4.808 4.740 -0.004 0.000 0.259 248 N C 1.384 176.787 175.510 -0.178 0.000 1.149 248 N CA 0.132 53.113 53.050 -0.114 0.000 1.042 248 N CB 1.015 39.490 38.487 -0.018 0.000 1.367 248 N HN 0.235 nan 8.380 nan 0.000 0.516 249 T N 0.503 114.966 114.554 -0.151 0.000 2.833 249 T HA -0.107 4.240 4.350 -0.004 0.000 0.269 249 T C 1.670 176.298 174.700 -0.120 0.000 1.054 249 T CA 1.546 63.553 62.100 -0.154 0.000 1.135 249 T CB 0.071 68.869 68.868 -0.115 0.000 0.869 249 T HN 0.352 nan 8.240 nan 0.000 0.466 250 A N 1.943 124.718 122.820 -0.076 0.000 1.858 250 A HA -0.016 4.302 4.320 -0.004 0.000 0.216 250 A C 2.487 180.052 177.584 -0.031 0.000 1.190 250 A CA 1.476 53.488 52.037 -0.040 0.000 0.617 250 A CB -0.560 18.431 19.000 -0.016 0.000 0.827 250 A HN 0.443 nan 8.150 nan 0.000 0.443 251 K N -0.173 120.215 120.400 -0.019 0.000 2.097 251 K HA -0.074 4.244 4.320 -0.004 0.000 0.206 251 K C 2.023 178.603 176.600 -0.033 0.000 1.049 251 K CA 1.306 57.630 56.287 0.062 0.000 0.933 251 K CB -0.688 31.923 32.500 0.184 0.000 0.717 251 K HN 0.368 nan 8.250 nan 0.000 0.442 252 V N 1.626 121.335 119.914 -0.341 0.000 2.270 252 V HA -0.247 3.871 4.120 -0.004 0.000 0.245 252 V C 2.309 178.317 176.094 -0.143 0.000 1.043 252 V CA 1.682 63.660 62.300 -0.537 0.000 1.014 252 V CB -0.381 31.081 31.823 -0.602 0.000 0.645 252 V HN 0.319 nan 8.190 nan 0.000 0.447 253 K N -0.079 120.267 120.400 -0.091 0.000 2.020 253 K HA -0.260 4.057 4.320 -0.004 0.000 0.212 253 K C 2.154 178.773 176.600 0.031 0.000 1.050 253 K CA 2.098 58.373 56.287 -0.020 0.000 0.929 253 K CB -0.323 32.161 32.500 -0.025 0.000 0.714 253 K HN 0.545 nan 8.250 nan 0.000 0.443 254 E N -0.116 120.111 120.200 0.045 0.000 2.147 254 E HA -0.239 4.109 4.350 -0.004 0.000 0.199 254 E C 1.840 178.504 176.600 0.107 0.000 1.005 254 E CA 1.344 57.786 56.400 0.071 0.000 0.810 254 E CB -0.220 29.532 29.700 0.086 0.000 0.736 254 E HN 0.276 nan 8.360 nan 0.000 0.460 255 F N -0.344 119.615 119.950 0.014 0.000 2.293 255 F HA -0.040 4.485 4.527 -0.003 0.000 0.300 255 F C 1.528 177.297 175.800 -0.052 0.000 1.086 255 F CA 1.506 59.514 58.000 0.015 0.000 1.375 255 F CB 0.464 39.550 39.000 0.143 0.000 1.045 255 F HN 0.111 nan 8.300 nan 0.000 0.516 256 G N 0.375 109.236 108.800 0.102 0.000 2.205 256 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.180 256 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.180 256 G C 0.192 175.166 174.900 0.123 0.000 1.004 256 G CA -0.075 45.047 45.100 0.037 0.000 0.670 256 G HN 0.243 nan 8.290 nan 0.000 0.496 257 I N 1.935 122.614 120.570 0.182 0.000 2.441 257 I HA 0.228 4.396 4.170 -0.004 0.000 0.287 257 I C 0.286 176.457 176.117 0.090 0.000 1.049 257 I CA -0.627 60.777 61.300 0.172 0.000 1.381 257 I CB 1.013 39.102 38.000 0.148 0.000 1.409 257 I HN 0.068 nan 8.210 nan 0.000 0.523 258 D N 9.662 130.131 120.400 0.115 0.000 2.434 258 D HA 0.017 4.655 4.640 -0.004 0.000 0.252 258 D C -1.418 174.886 176.300 0.008 0.000 1.185 258 D CA -1.859 52.184 54.000 0.072 0.000 0.886 258 D CB 1.165 42.037 40.800 0.120 0.000 1.148 258 D HN 0.275 nan 8.370 nan 0.000 0.483 259 P HA -0.138 nan 4.420 nan 0.000 0.231 259 P C 0.720 177.945 177.300 -0.124 0.000 1.158 259 P CA 0.640 63.687 63.100 -0.090 0.000 0.763 259 P CB 0.479 32.135 31.700 -0.073 0.000 0.805 260 Q N -0.402 119.344 119.800 -0.091 0.000 2.432 260 Q HA 0.045 4.383 4.340 -0.004 0.000 0.205 260 Q C 0.827 176.665 176.000 -0.271 0.000 0.945 260 Q CA 0.690 56.414 55.803 -0.132 0.000 0.924 260 Q CB -0.407 28.309 28.738 -0.037 0.000 1.016 260 Q HN 0.375 nan 8.270 nan 0.000 0.503 261 N N -0.257 118.306 118.700 -0.227 0.000 2.321 261 N HA 0.113 4.851 4.740 -0.004 0.000 0.242 261 N C -0.296 174.982 175.510 -0.387 0.000 1.141 261 N CA 0.027 52.868 53.050 -0.348 0.000 0.864 261 N CB 0.524 39.004 38.487 -0.011 0.000 1.100 261 N HN 0.217 nan 8.380 nan 0.000 0.510 262 M N 0.892 120.230 119.600 -0.437 0.000 2.129 262 M HA 0.341 4.818 4.480 -0.004 0.000 0.348 262 M C -1.367 174.680 176.300 -0.422 0.000 1.116 262 M CA -0.539 54.590 55.300 -0.286 0.000 1.022 262 M CB 0.458 32.919 32.600 -0.230 0.000 1.599 262 M HN -0.163 nan 8.290 nan 0.000 0.449 263 F N 3.426 123.299 119.950 -0.129 0.000 2.388 263 F HA 0.385 4.909 4.527 -0.004 0.000 0.358 263 F C 0.262 176.019 175.800 -0.071 0.000 1.122 263 F CA -0.672 57.271 58.000 -0.094 0.000 1.056 263 F CB 0.897 39.834 39.000 -0.105 0.000 1.155 263 F HN 0.503 nan 8.300 nan 0.000 0.461 264 E N 3.913 124.099 120.200 -0.024 0.000 2.319 264 E HA 0.536 4.883 4.350 -0.004 0.000 0.268 264 E C -0.804 175.485 176.600 -0.518 0.000 1.050 264 E CA -0.510 55.728 56.400 -0.270 0.000 0.878 264 E CB 1.427 30.903 29.700 -0.373 0.000 1.066 264 E HN 0.550 nan 8.360 nan 0.000 0.406 265 F N -1.454 117.888 119.950 -1.013 0.000 2.790 265 F HA 0.694 5.219 4.527 -0.004 0.000 0.337 265 F C -0.753 174.170 175.800 -1.463 0.000 1.163 265 F CA -1.198 55.964 58.000 -1.397 0.000 0.997 265 F CB 1.280 39.969 39.000 -0.519 0.000 1.437 265 F HN 0.328 nan 8.300 nan 0.000 0.512 266 W N 0.665 121.705 121.300 -0.433 0.000 2.894 266 W HA 0.201 4.859 4.660 -0.003 0.000 0.345 266 W C 0.141 176.301 176.519 -0.599 0.000 1.152 266 W CA -0.291 56.611 57.345 -0.737 0.000 1.089 266 W CB 1.160 29.787 29.460 -1.388 0.000 1.454 266 W HN 0.715 nan 8.180 nan 0.000 0.589 267 D N -0.860 119.387 120.400 -0.254 0.000 2.264 267 D HA -0.187 4.451 4.640 -0.004 0.000 0.208 267 D C 1.480 177.806 176.300 0.043 0.000 0.966 267 D CA 1.092 55.040 54.000 -0.087 0.000 0.864 267 D CB -0.568 40.225 40.800 -0.011 0.000 0.933 267 D HN 0.490 nan 8.370 nan 0.000 0.499 268 W N 0.640 122.063 121.300 0.204 0.000 3.204 268 W HA 0.322 4.980 4.660 -0.003 0.000 0.249 268 W C -0.590 176.045 176.519 0.193 0.000 1.322 268 W CA -0.589 56.839 57.345 0.138 0.000 1.593 268 W CB -0.511 28.981 29.460 0.053 0.000 1.122 268 W HN -0.233 nan 8.180 nan 0.000 0.710 269 V N 2.422 122.518 119.914 0.304 0.000 2.294 269 V HA 0.467 4.584 4.120 -0.004 0.000 0.272 269 V C 0.919 177.235 176.094 0.371 0.000 1.027 269 V CA -0.663 61.881 62.300 0.406 0.000 0.823 269 V CB 0.360 32.422 31.823 0.398 0.000 1.030 269 V HN 0.115 nan 8.190 nan 0.000 0.457 270 G N 3.031 112.090 108.800 0.432 0.000 2.483 270 G HA2 0.418 4.376 3.960 -0.004 0.000 0.248 270 G HA3 0.418 4.376 3.960 -0.004 0.000 0.248 270 G C 1.095 176.199 174.900 0.340 0.000 1.248 270 G CA 0.188 45.534 45.100 0.410 0.000 0.838 270 G HN 0.836 nan 8.290 nan 0.000 0.566 271 G N 1.226 110.148 108.800 0.203 0.000 2.440 271 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.218 271 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.218 271 G C 1.622 176.513 174.900 -0.015 0.000 1.154 271 G CA 0.804 45.960 45.100 0.092 0.000 0.767 271 G HN 0.762 nan 8.290 nan 0.000 0.552 272 R N -0.841 119.593 120.500 -0.109 0.000 2.328 272 R HA 0.139 4.477 4.340 -0.004 0.000 0.200 272 R C 0.121 176.067 176.300 -0.591 0.000 0.983 272 R CA 0.474 56.320 56.100 -0.423 0.000 1.062 272 R CB -0.330 29.634 30.300 -0.560 0.000 0.956 272 R HN 0.471 nan 8.270 nan 0.000 0.479 273 Y N 0.163 120.496 120.300 0.055 0.000 2.742 273 Y HA 0.170 4.718 4.550 -0.004 0.000 0.248 273 Y C 1.147 177.214 175.900 0.278 0.000 1.132 273 Y CA -0.402 57.790 58.100 0.154 0.000 1.142 273 Y CB 1.226 39.691 38.460 0.008 0.000 1.222 273 Y HN 0.188 nan 8.280 nan 0.000 0.575 274 S N -0.772 115.041 115.700 0.188 0.000 2.511 274 S HA -0.038 4.430 4.470 -0.004 0.000 0.214 274 S C 1.713 176.276 174.600 -0.061 0.000 0.997 274 S CA 0.208 58.471 58.200 0.105 0.000 0.908 274 S CB -0.465 62.701 63.200 -0.056 0.000 0.803 274 S HN 0.457 nan 8.310 nan 0.000 0.504 275 L N -0.828 120.228 121.223 -0.278 0.000 2.189 275 L HA 0.167 4.505 4.340 -0.004 0.000 0.214 275 L C 1.853 178.541 176.870 -0.304 0.000 1.097 275 L CA 1.144 55.732 54.840 -0.420 0.000 0.764 275 L CB -1.599 40.075 42.059 -0.641 0.000 0.900 275 L HN 0.401 nan 8.230 nan 0.000 0.436 276 W N 0.776 122.149 121.300 0.123 0.000 2.800 276 W HA 0.233 4.891 4.660 -0.004 0.000 0.249 276 W C 1.852 178.514 176.519 0.237 0.000 1.294 276 W CA 0.338 57.760 57.345 0.128 0.000 1.402 276 W CB -0.950 28.566 29.460 0.093 0.000 1.126 276 W HN 0.375 nan 8.180 nan 0.000 0.652 277 S N 0.551 116.465 115.700 0.357 0.000 2.495 277 S HA 0.630 5.098 4.470 -0.004 0.000 0.273 277 S C 1.650 176.333 174.600 0.139 0.000 1.156 277 S CA -0.069 58.300 58.200 0.281 0.000 1.032 277 S CB 0.301 63.596 63.200 0.159 0.000 1.160 277 S HN 0.031 nan 8.310 nan 0.000 0.489 278 A N 0.057 122.887 122.820 0.016 0.000 2.076 278 A HA 0.038 4.356 4.320 -0.004 0.000 0.220 278 A C 1.977 179.427 177.584 -0.224 0.000 1.160 278 A CA 0.946 52.953 52.037 -0.050 0.000 0.653 278 A CB -1.064 17.965 19.000 0.047 0.000 0.801 278 A HN 0.703 nan 8.150 nan 0.000 0.455 279 I N -0.162 120.198 120.570 -0.350 0.000 2.700 279 I HA -0.166 4.002 4.170 -0.004 0.000 0.261 279 I C 2.295 178.277 176.117 -0.226 0.000 1.219 279 I CA 1.379 62.468 61.300 -0.351 0.000 1.463 279 I CB -1.417 36.317 38.000 -0.444 0.000 1.092 279 I HN 0.386 nan 8.210 nan 0.000 0.452 280 G N 0.258 108.952 108.800 -0.176 0.000 2.920 280 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.208 280 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.208 280 G C 1.627 176.240 174.900 -0.479 0.000 1.159 280 G CA -0.145 44.821 45.100 -0.223 0.000 0.784 280 G HN 0.260 nan 8.290 nan 0.000 0.535 281 L N 2.362 123.336 121.223 -0.415 0.000 2.034 281 L HA -0.257 4.080 4.340 -0.004 0.000 0.217 281 L C 3.077 179.759 176.870 -0.313 0.000 1.077 281 L CA 2.812 57.398 54.840 -0.423 0.000 0.769 281 L CB -0.642 41.129 42.059 -0.481 0.000 0.890 281 L HN 0.333 nan 8.230 nan 0.000 0.435 282 S N -1.386 114.183 115.700 -0.219 0.000 2.442 282 S HA -0.150 4.318 4.470 -0.004 0.000 0.236 282 S C 1.979 176.527 174.600 -0.087 0.000 1.007 282 S CA 1.398 59.514 58.200 -0.140 0.000 0.965 282 S CB -0.949 62.188 63.200 -0.105 0.000 0.773 282 S HN 0.567 nan 8.310 nan 0.000 0.504 283 I N 2.062 122.548 120.570 -0.140 0.000 2.233 283 I HA -0.053 4.115 4.170 -0.004 0.000 0.243 283 I C 3.087 179.128 176.117 -0.126 0.000 1.093 283 I CA 1.023 62.276 61.300 -0.079 0.000 1.380 283 I CB -0.723 37.238 38.000 -0.066 0.000 1.067 283 I HN 0.398 nan 8.210 nan 0.000 0.413 284 A N 1.080 123.659 122.820 -0.400 0.000 1.902 284 A HA -0.154 4.163 4.320 -0.004 0.000 0.217 284 A C 2.315 179.854 177.584 -0.075 0.000 1.181 284 A CA 1.454 53.301 52.037 -0.316 0.000 0.623 284 A CB -0.868 17.841 19.000 -0.486 0.000 0.818 284 A HN 0.370 nan 8.150 nan 0.000 0.443 285 L N -1.750 119.422 121.223 -0.084 0.000 2.093 285 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 285 L C 2.657 179.541 176.870 0.022 0.000 1.085 285 L CA 1.612 56.428 54.840 -0.039 0.000 0.755 285 L CB -0.510 41.503 42.059 -0.076 0.000 0.904 285 L HN 0.608 nan 8.230 nan 0.000 0.435 286 H N -0.705 118.322 119.070 -0.072 0.000 2.403 286 H HA -0.047 4.506 4.556 -0.004 0.000 0.298 286 H C 1.604 176.925 175.328 -0.012 0.000 1.059 286 H CA 1.784 57.805 56.048 -0.044 0.000 1.363 286 H CB 0.671 30.414 29.762 -0.031 0.000 1.410 286 H HN 0.288 nan 8.280 nan 0.000 0.528 287 V N -3.020 116.892 119.914 -0.003 0.000 3.346 287 V HA 0.484 4.602 4.120 -0.004 0.000 0.309 287 V C 0.618 176.726 176.094 0.024 0.000 1.457 287 V CA 0.262 62.547 62.300 -0.025 0.000 1.069 287 V CB 0.370 32.210 31.823 0.029 0.000 0.944 287 V HN 0.551 nan 8.190 nan 0.000 0.449 288 G N 0.226 109.048 108.800 0.037 0.000 2.730 288 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.686 288 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.686 288 G C -0.397 174.592 174.900 0.148 0.000 1.343 288 G CA 0.061 45.217 45.100 0.092 0.000 0.826 288 G HN 0.355 nan 8.290 nan 0.000 0.582 289 F N 0.359 120.357 119.950 0.080 0.000 2.456 289 F HA 0.124 4.648 4.527 -0.004 0.000 0.298 289 F C 2.285 178.184 175.800 0.166 0.000 1.104 289 F CA 1.733 59.824 58.000 0.151 0.000 1.435 289 F CB 0.194 39.271 39.000 0.127 0.000 1.078 289 F HN 0.500 nan 8.300 nan 0.000 0.546 290 D N -0.073 120.462 120.400 0.224 0.000 2.097 290 D HA -0.173 4.465 4.640 -0.004 0.000 0.197 290 D C 1.816 178.151 176.300 0.057 0.000 0.984 290 D CA 1.462 55.546 54.000 0.140 0.000 0.826 290 D CB -0.481 40.386 40.800 0.112 0.000 0.973 290 D HN 0.344 nan 8.370 nan 0.000 0.460 291 N N -0.748 117.978 118.700 0.044 0.000 2.188 291 N HA -0.128 4.610 4.740 -0.004 0.000 0.184 291 N C 1.529 177.024 175.510 -0.025 0.000 1.018 291 N CA 0.303 53.343 53.050 -0.017 0.000 0.858 291 N CB -0.108 38.365 38.487 -0.022 0.000 0.989 291 N HN 0.028 nan 8.380 nan 0.000 0.426 292 F N 2.313 122.139 119.950 -0.206 0.000 2.171 292 F HA -0.087 4.438 4.527 -0.004 0.000 0.300 292 F C 1.997 177.639 175.800 -0.264 0.000 1.090 292 F CA 1.338 59.155 58.000 -0.304 0.000 1.293 292 F CB -0.101 38.559 39.000 -0.567 0.000 1.013 292 F HN 0.035 nan 8.300 nan 0.000 0.486 293 E N -0.532 119.524 120.200 -0.241 0.000 2.150 293 E HA -0.212 4.136 4.350 -0.004 0.000 0.193 293 E C 2.162 178.696 176.600 -0.110 0.000 0.985 293 E CA 1.057 57.350 56.400 -0.178 0.000 0.814 293 E CB -0.210 29.499 29.700 0.015 0.000 0.752 293 E HN 0.556 nan 8.360 nan 0.000 0.466 294 Q N 0.404 120.166 119.800 -0.064 0.000 2.119 294 Q HA -0.154 4.183 4.340 -0.004 0.000 0.201 294 Q C 2.416 178.391 176.000 -0.041 0.000 0.972 294 Q CA 0.763 56.570 55.803 0.007 0.000 0.847 294 Q CB -0.239 28.494 28.738 -0.007 0.000 0.903 294 Q HN 0.245 nan 8.270 nan 0.000 0.433 295 L N 0.860 122.004 121.223 -0.132 0.000 2.012 295 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 295 L C 2.180 178.996 176.870 -0.089 0.000 1.073 295 L CA 1.492 56.255 54.840 -0.129 0.000 0.748 295 L CB -0.514 41.450 42.059 -0.158 0.000 0.891 295 L HN 0.123 nan 8.230 nan 0.000 0.431 296 L N -1.299 119.804 121.223 -0.199 0.000 2.046 296 L HA -0.197 4.141 4.340 -0.004 0.000 0.208 296 L C 2.482 179.300 176.870 -0.086 0.000 1.077 296 L CA 1.391 56.155 54.840 -0.127 0.000 0.747 296 L CB -0.763 41.162 42.059 -0.223 0.000 0.896 296 L HN 0.226 nan 8.230 nan 0.000 0.432 297 S N 0.116 115.785 115.700 -0.052 0.000 2.382 297 S HA -0.123 4.344 4.470 -0.004 0.000 0.228 297 S C 2.054 176.562 174.600 -0.154 0.000 1.027 297 S CA 1.167 59.404 58.200 0.062 0.000 0.991 297 S CB -0.606 62.720 63.200 0.210 0.000 0.823 297 S HN 0.616 nan 8.310 nan 0.000 0.469 298 G N 1.487 109.920 108.800 -0.612 0.000 2.421 298 G HA2 -0.081 3.877 3.960 -0.004 0.000 0.216 298 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.216 298 G C 1.576 176.220 174.900 -0.428 0.000 1.171 298 G CA 0.908 45.267 45.100 -1.235 0.000 0.775 298 G HN 0.578 nan 8.290 nan 0.000 0.543 299 A N 0.358 123.041 122.820 -0.227 0.000 1.877 299 A HA -0.118 4.200 4.320 -0.004 0.000 0.216 299 A C 2.137 179.677 177.584 -0.075 0.000 1.186 299 A CA 2.129 54.037 52.037 -0.215 0.000 0.620 299 A CB -0.852 17.768 19.000 -0.634 0.000 0.822 299 A HN 0.496 nan 8.150 nan 0.000 0.443 300 H N -2.190 116.805 119.070 -0.125 0.000 2.387 300 H HA -0.211 4.343 4.556 -0.004 0.000 0.299 300 H C 1.720 177.078 175.328 0.051 0.000 1.099 300 H CA 2.058 58.091 56.048 -0.026 0.000 1.315 300 H CB -0.433 29.326 29.762 -0.005 0.000 1.380 300 H HN 0.691 nan 8.280 nan 0.000 0.513 301 W N 0.178 121.420 121.300 -0.097 0.000 2.333 301 W HA -0.272 4.385 4.660 -0.004 0.000 0.316 301 W C 2.453 178.950 176.519 -0.037 0.000 1.215 301 W CA 2.070 59.379 57.345 -0.060 0.000 1.278 301 W CB -0.408 29.065 29.460 0.022 0.000 1.154 301 W HN 0.288 nan 8.180 nan 0.000 0.486 302 M N 0.933 120.708 119.600 0.292 0.000 2.213 302 M HA -0.178 4.300 4.480 -0.004 0.000 0.263 302 M C 1.354 177.746 176.300 0.152 0.000 1.062 302 M CA 2.055 57.509 55.300 0.257 0.000 1.105 302 M CB -0.846 31.913 32.600 0.265 0.000 1.385 302 M HN -0.127 nan 8.290 nan 0.000 0.417 303 D N -0.178 120.294 120.400 0.121 0.000 2.123 303 D HA -0.187 4.451 4.640 -0.004 0.000 0.196 303 D C 2.005 178.250 176.300 -0.090 0.000 0.992 303 D CA 1.341 55.451 54.000 0.184 0.000 0.833 303 D CB -0.320 40.621 40.800 0.235 0.000 0.954 303 D HN 0.563 nan 8.370 nan 0.000 0.455 304 Q N -0.611 118.993 119.800 -0.325 0.000 2.172 304 Q HA -0.137 4.200 4.340 -0.004 0.000 0.200 304 Q C 2.129 177.868 176.000 -0.434 0.000 0.964 304 Q CA 0.700 56.230 55.803 -0.455 0.000 0.855 304 Q CB -0.158 28.251 28.738 -0.548 0.000 0.918 304 Q HN 0.555 nan 8.270 nan 0.000 0.444 305 H N 0.164 118.911 119.070 -0.539 0.000 2.353 305 H HA -0.151 4.403 4.556 -0.004 0.000 0.300 305 H C 1.858 177.077 175.328 -0.182 0.000 1.090 305 H CA 1.232 57.020 56.048 -0.433 0.000 1.327 305 H CB -0.090 29.395 29.762 -0.462 0.000 1.383 305 H HN 0.197 nan 8.280 nan 0.000 0.508 306 F N 1.980 121.765 119.950 -0.275 0.000 2.171 306 F HA -0.078 4.446 4.527 -0.004 0.000 0.300 306 F C 2.815 178.360 175.800 -0.424 0.000 1.090 306 F CA 1.420 59.238 58.000 -0.303 0.000 1.293 306 F CB -0.505 38.312 39.000 -0.305 0.000 1.013 306 F HN 0.035 nan 8.300 nan 0.000 0.486 307 R N -0.625 119.493 120.500 -0.637 0.000 2.093 307 R HA -0.062 4.276 4.340 -0.004 0.000 0.224 307 R C 1.871 177.813 176.300 -0.596 0.000 1.101 307 R CA 1.695 57.290 56.100 -0.842 0.000 0.979 307 R CB -0.276 29.424 30.300 -1.000 0.000 0.877 307 R HN 0.432 nan 8.270 nan 0.000 0.441 308 T N -3.172 111.095 114.554 -0.478 0.000 3.069 308 T HA 0.160 4.508 4.350 -0.004 0.000 0.252 308 T C 0.331 174.838 174.700 -0.323 0.000 1.053 308 T CA -0.236 61.644 62.100 -0.366 0.000 0.964 308 T CB 0.556 69.233 68.868 -0.319 0.000 1.005 308 T HN -0.117 nan 8.240 nan 0.000 0.532 309 T N 4.562 118.887 114.554 -0.381 0.000 2.767 309 T HA 0.484 4.831 4.350 -0.004 0.000 0.288 309 T C -2.729 171.823 174.700 -0.247 0.000 0.963 309 T CA -1.225 60.677 62.100 -0.331 0.000 1.019 309 T CB 1.321 69.876 68.868 -0.522 0.000 0.923 309 T HN 0.076 nan 8.240 nan 0.000 0.468 310 P HA 0.075 nan 4.420 nan 0.000 0.264 310 P C 1.071 178.308 177.300 -0.104 0.000 1.183 310 P CA -0.016 63.008 63.100 -0.126 0.000 0.763 310 P CB 0.434 32.079 31.700 -0.091 0.000 0.807 311 L N 2.236 123.407 121.223 -0.086 0.000 2.051 311 L HA -0.292 4.046 4.340 -0.004 0.000 0.214 311 L C 1.975 178.824 176.870 -0.035 0.000 1.076 311 L CA 1.860 56.668 54.840 -0.053 0.000 0.758 311 L CB -0.909 41.122 42.059 -0.047 0.000 0.890 311 L HN 0.403 nan 8.230 nan 0.000 0.433 312 E N 0.285 120.465 120.200 -0.033 0.000 2.171 312 E HA -0.227 4.120 4.350 -0.004 0.000 0.197 312 E C 1.523 178.127 176.600 0.006 0.000 0.997 312 E CA 1.289 57.680 56.400 -0.015 0.000 0.810 312 E CB -0.101 29.589 29.700 -0.017 0.000 0.738 312 E HN 0.316 nan 8.360 nan 0.000 0.467 313 K N -0.030 120.371 120.400 0.001 0.000 2.455 313 K HA 0.165 4.483 4.320 -0.004 0.000 0.206 313 K C -0.341 176.300 176.600 0.068 0.000 1.027 313 K CA -0.149 56.166 56.287 0.046 0.000 1.113 313 K CB 0.540 33.061 32.500 0.036 0.000 0.850 313 K HN -0.070 nan 8.250 nan 0.000 0.503 314 N N 1.088 119.802 118.700 0.024 0.000 2.469 314 N HA 0.124 4.862 4.740 -0.004 0.000 0.239 314 N C 0.737 176.358 175.510 0.185 0.000 1.053 314 N CA 0.057 53.133 53.050 0.045 0.000 0.937 314 N CB 1.212 39.705 38.487 0.011 0.000 1.163 314 N HN 0.164 nan 8.380 nan 0.000 0.509 315 A N 6.582 129.647 122.820 0.408 0.000 1.882 315 A HA -0.178 4.140 4.320 -0.004 0.000 0.220 315 A C -0.592 177.070 177.584 0.129 0.000 1.253 315 A CA 1.711 53.891 52.037 0.239 0.000 0.664 315 A CB -1.501 17.625 19.000 0.209 0.000 0.838 315 A HN 0.526 nan 8.150 nan 0.000 0.460 316 P HA -0.120 nan 4.420 nan 0.000 0.216 316 P C 1.823 179.155 177.300 0.052 0.000 1.150 316 P CA 2.005 65.128 63.100 0.039 0.000 0.837 316 P CB -0.343 31.276 31.700 -0.135 0.000 0.786 317 V N -2.931 117.051 119.914 0.113 0.000 2.453 317 V HA -0.135 3.982 4.120 -0.004 0.000 0.247 317 V C 2.037 178.135 176.094 0.007 0.000 1.048 317 V CA 1.494 63.852 62.300 0.096 0.000 1.049 317 V CB -1.665 30.251 31.823 0.155 0.000 0.672 317 V HN -0.087 nan 8.190 nan 0.000 0.457 318 L N -0.336 120.865 121.223 -0.037 0.000 2.042 318 L HA -0.084 4.254 4.340 -0.004 0.000 0.210 318 L C 2.577 179.376 176.870 -0.119 0.000 1.076 318 L CA 1.850 56.594 54.840 -0.159 0.000 0.749 318 L CB -1.602 40.255 42.059 -0.337 0.000 0.893 318 L HN 0.346 nan 8.230 nan 0.000 0.432 319 L N -0.430 120.771 121.223 -0.037 0.000 2.012 319 L HA -0.161 4.177 4.340 -0.004 0.000 0.210 319 L C 2.680 179.586 176.870 0.060 0.000 1.073 319 L CA 2.107 56.975 54.840 0.045 0.000 0.748 319 L CB -1.549 40.569 42.059 0.098 0.000 0.891 319 L HN 0.265 nan 8.230 nan 0.000 0.431 320 A N -1.227 121.612 122.820 0.031 0.000 1.877 320 A HA -0.223 4.095 4.320 -0.004 0.000 0.216 320 A C 2.162 179.728 177.584 -0.030 0.000 1.186 320 A CA 1.984 54.018 52.037 -0.005 0.000 0.620 320 A CB -0.401 18.578 19.000 -0.035 0.000 0.822 320 A HN 0.365 nan 8.150 nan 0.000 0.443 321 M N -0.438 119.140 119.600 -0.036 0.000 2.229 321 M HA 0.022 4.499 4.480 -0.004 0.000 0.264 321 M C 2.093 178.396 176.300 0.005 0.000 1.063 321 M CA 0.991 56.268 55.300 -0.039 0.000 1.114 321 M CB -1.539 31.021 32.600 -0.067 0.000 1.387 321 M HN 0.366 nan 8.290 nan 0.000 0.420 322 L N -0.400 120.828 121.223 0.007 0.000 2.046 322 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 322 L C 2.655 179.605 176.870 0.132 0.000 1.077 322 L CA 1.377 56.241 54.840 0.039 0.000 0.747 322 L CB -1.337 40.794 42.059 0.120 0.000 0.896 322 L HN 0.383 nan 8.230 nan 0.000 0.432 323 G N 0.251 109.167 108.800 0.194 0.000 2.418 323 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.217 323 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.217 323 G C 1.518 176.572 174.900 0.257 0.000 1.158 323 G CA 0.470 45.732 45.100 0.270 0.000 0.771 323 G HN 0.157 nan 8.290 nan 0.000 0.545 324 I N -0.013 120.647 120.570 0.150 0.000 2.208 324 I HA -0.168 4.000 4.170 -0.004 0.000 0.245 324 I C 2.405 178.692 176.117 0.283 0.000 1.097 324 I CA 0.869 62.278 61.300 0.180 0.000 1.363 324 I CB -1.101 36.926 38.000 0.046 0.000 1.051 324 I HN 0.494 nan 8.210 nan 0.000 0.413 325 W N 1.192 122.484 121.300 -0.013 0.000 2.335 325 W HA -0.305 4.352 4.660 -0.004 0.000 0.311 325 W C 2.439 178.998 176.519 0.067 0.000 1.213 325 W CA 1.365 58.671 57.345 -0.065 0.000 1.274 325 W CB -0.353 28.948 29.460 -0.264 0.000 1.148 325 W HN 0.099 nan 8.180 nan 0.000 0.498 326 Y N 0.145 120.619 120.300 0.290 0.000 2.337 326 Y HA -0.070 4.478 4.550 -0.004 0.000 0.293 326 Y C 2.382 178.380 175.900 0.162 0.000 1.123 326 Y CA 1.171 59.374 58.100 0.171 0.000 1.201 326 Y CB -1.010 37.531 38.460 0.135 0.000 1.011 326 Y HN -0.112 nan 8.280 nan 0.000 0.545 327 I N -0.064 120.712 120.570 0.344 0.000 2.206 327 I HA -0.244 3.924 4.170 -0.004 0.000 0.239 327 I C 1.318 177.580 176.117 0.241 0.000 1.078 327 I CA 1.474 62.955 61.300 0.301 0.000 1.367 327 I CB -0.275 37.973 38.000 0.413 0.000 1.078 327 I HN 0.119 nan 8.210 nan 0.000 0.413 328 N N -0.936 117.933 118.700 0.282 0.000 2.463 328 N HA -0.026 4.712 4.740 -0.004 0.000 0.181 328 N C 1.291 176.848 175.510 0.078 0.000 1.078 328 N CA 0.516 53.733 53.050 0.278 0.000 0.902 328 N CB 0.191 38.967 38.487 0.483 0.000 0.970 328 N HN 0.338 nan 8.380 nan 0.000 0.451 329 C N -1.414 117.799 119.300 -0.145 0.000 2.341 329 C HA 0.275 4.733 4.460 -0.004 0.000 0.372 329 C C 1.714 176.179 174.990 -0.874 0.000 1.430 329 C CA -0.371 58.255 59.018 -0.653 0.000 2.316 329 C CB -0.858 26.235 27.740 -1.077 0.000 2.416 329 C HN 0.317 nan 8.230 nan 0.000 0.583 330 F N 1.606 121.231 119.950 -0.542 0.000 2.615 330 F HA 0.245 4.769 4.527 -0.004 0.000 0.297 330 F C 2.065 177.831 175.800 -0.057 0.000 1.124 330 F CA 1.383 59.247 58.000 -0.226 0.000 1.451 330 F CB -0.479 38.491 39.000 -0.049 0.000 1.103 330 F HN 0.426 nan 8.300 nan 0.000 0.569 331 G N 0.080 108.944 108.800 0.106 0.000 2.160 331 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.251 331 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.251 331 G C 0.017 174.993 174.900 0.127 0.000 1.008 331 G CA -0.053 45.110 45.100 0.105 0.000 0.724 331 G HN 0.312 nan 8.290 nan 0.000 0.514 332 C N 0.550 119.952 119.300 0.169 0.000 2.629 332 C HA 0.330 4.788 4.460 -0.004 0.000 0.410 332 C C 1.835 176.896 174.990 0.119 0.000 1.339 332 C CA -0.132 58.965 59.018 0.132 0.000 1.810 332 C CB 0.467 28.279 27.740 0.120 0.000 2.549 332 C HN 0.621 nan 8.230 nan 0.000 0.589 333 E N 0.647 120.896 120.200 0.082 0.000 2.216 333 E HA -0.075 4.272 4.350 -0.004 0.000 0.192 333 E C 1.187 177.840 176.600 0.089 0.000 0.988 333 E CA 1.033 57.471 56.400 0.064 0.000 0.834 333 E CB 0.234 29.946 29.700 0.020 0.000 0.772 333 E HN 0.903 nan 8.360 nan 0.000 0.479 334 T N -1.749 112.879 114.554 0.123 0.000 2.940 334 T HA 0.454 4.801 4.350 -0.004 0.000 0.288 334 T C -0.745 174.075 174.700 0.200 0.000 1.045 334 T CA -0.983 61.239 62.100 0.203 0.000 1.018 334 T CB 2.286 71.338 68.868 0.307 0.000 1.151 334 T HN -0.172 nan 8.240 nan 0.000 0.529 335 Q N 0.473 120.391 119.800 0.196 0.000 2.269 335 Q HA 0.672 5.010 4.340 -0.004 0.000 0.263 335 Q C -1.270 174.636 176.000 -0.156 0.000 0.983 335 Q CA -0.451 55.380 55.803 0.046 0.000 0.777 335 Q CB 1.586 30.355 28.738 0.051 0.000 1.273 335 Q HN 1.141 nan 8.270 nan 0.000 0.440 336 A N 2.960 125.581 122.820 -0.331 0.000 2.306 336 A HA 0.809 5.127 4.320 -0.004 0.000 0.314 336 A C -0.964 176.371 177.584 -0.415 0.000 1.164 336 A CA -0.540 51.056 52.037 -0.735 0.000 0.822 336 A CB 1.239 19.652 19.000 -0.977 0.000 1.130 336 A HN 0.541 nan 8.150 nan 0.000 0.496 337 V N 3.270 122.952 119.914 -0.386 0.000 2.376 337 V HA 0.378 4.495 4.120 -0.004 0.000 0.287 337 V C -0.716 175.332 176.094 -0.078 0.000 1.015 337 V CA -0.062 62.150 62.300 -0.146 0.000 0.834 337 V CB 0.887 32.656 31.823 -0.091 0.000 1.001 337 V HN 0.703 nan 8.190 nan 0.000 0.428 338 L N 7.220 128.412 121.223 -0.052 0.000 2.417 338 L HA 0.462 4.800 4.340 -0.004 0.000 0.259 338 L C -2.695 174.314 176.870 0.233 0.000 1.023 338 L CA -1.561 53.278 54.840 -0.002 0.000 0.901 338 L CB 1.934 43.836 42.059 -0.263 0.000 1.227 338 L HN 0.393 nan 8.230 nan 0.000 0.454 339 P HA 0.118 nan 4.420 nan 0.000 0.287 339 P C -0.878 176.627 177.300 0.342 0.000 1.281 339 P CA -0.233 63.072 63.100 0.342 0.000 0.781 339 P CB 0.457 32.305 31.700 0.246 0.000 0.903 340 Y N 2.645 123.068 120.300 0.205 0.000 2.724 340 Y HA 0.243 4.791 4.550 -0.004 0.000 0.354 340 Y C 0.610 176.581 175.900 0.118 0.000 1.270 340 Y CA 0.287 58.487 58.100 0.166 0.000 1.902 340 Y CB -0.353 38.233 38.460 0.211 0.000 1.981 340 Y HN 0.327 nan 8.280 nan 0.000 0.428 341 D N 1.009 121.510 120.400 0.167 0.000 2.548 341 D HA 0.009 4.647 4.640 -0.004 0.000 0.214 341 D C 0.468 176.845 176.300 0.128 0.000 1.345 341 D CA -0.147 53.951 54.000 0.164 0.000 0.945 341 D CB 1.343 42.273 40.800 0.217 0.000 1.499 341 D HN 0.260 nan 8.370 nan 0.000 0.579 342 Q N 2.729 122.553 119.800 0.039 0.000 2.096 342 Q HA -0.164 4.173 4.340 -0.004 0.000 0.204 342 Q C 1.181 177.241 176.000 0.100 0.000 0.982 342 Q CA 1.788 57.581 55.803 -0.018 0.000 0.850 342 Q CB -0.279 28.349 28.738 -0.184 0.000 0.901 342 Q HN 0.704 nan 8.270 nan 0.000 0.422 343 Y N -1.289 119.097 120.300 0.143 0.000 2.384 343 Y HA -0.170 4.377 4.550 -0.004 0.000 0.289 343 Y C 1.006 177.058 175.900 0.253 0.000 1.152 343 Y CA 0.007 58.223 58.100 0.194 0.000 1.258 343 Y CB 0.308 38.862 38.460 0.157 0.000 0.979 343 Y HN 0.141 nan 8.280 nan 0.000 0.549 344 L N 0.176 121.613 121.223 0.357 0.000 2.728 344 L HA 0.040 4.378 4.340 -0.004 0.000 0.235 344 L C 1.517 178.556 176.870 0.282 0.000 1.197 344 L CA 0.548 55.546 54.840 0.262 0.000 0.992 344 L CB -1.232 40.920 42.059 0.154 0.000 1.263 344 L HN 0.395 nan 8.230 nan 0.000 0.484 345 H N -2.507 116.656 119.070 0.155 0.000 2.560 345 H HA 0.051 4.604 4.556 -0.004 0.000 0.283 345 H C 1.033 176.441 175.328 0.133 0.000 1.028 345 H CA 0.733 56.855 56.048 0.124 0.000 1.221 345 H CB 0.169 29.977 29.762 0.077 0.000 1.363 345 H HN 0.010 nan 8.280 nan 0.000 0.594 346 R N -0.614 119.789 120.500 -0.163 0.000 2.572 346 R HA 0.086 4.423 4.340 -0.004 0.000 0.370 346 R C 0.511 176.839 176.300 0.047 0.000 1.005 346 R CA -0.284 55.733 56.100 -0.138 0.000 1.146 346 R CB -0.687 29.418 30.300 -0.325 0.000 1.390 346 R HN 0.306 nan 8.270 nan 0.000 0.553 347 F N 2.151 122.111 119.950 0.017 0.000 2.102 347 F HA -0.139 4.386 4.527 -0.004 0.000 0.298 347 F C 2.138 178.060 175.800 0.203 0.000 1.105 347 F CA 1.790 59.862 58.000 0.120 0.000 1.239 347 F CB -0.074 39.034 39.000 0.179 0.000 0.991 347 F HN 0.101 nan 8.300 nan 0.000 0.474 348 A N 0.188 123.118 122.820 0.183 0.000 1.877 348 A HA -0.041 4.276 4.320 -0.004 0.000 0.216 348 A C 2.420 180.014 177.584 0.017 0.000 1.186 348 A CA 1.809 53.887 52.037 0.069 0.000 0.620 348 A CB -1.583 17.468 19.000 0.085 0.000 0.822 348 A HN 0.474 nan 8.150 nan 0.000 0.443 349 A N -1.408 121.425 122.820 0.022 0.000 1.908 349 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 349 A C 2.143 179.675 177.584 -0.087 0.000 1.181 349 A CA 1.768 53.792 52.037 -0.022 0.000 0.627 349 A CB -0.882 18.102 19.000 -0.025 0.000 0.818 349 A HN 0.785 nan 8.150 nan 0.000 0.445 350 Y N -0.935 119.216 120.300 -0.248 0.000 2.165 350 Y HA -0.213 4.335 4.550 -0.004 0.000 0.286 350 Y C 1.854 177.444 175.900 -0.517 0.000 1.155 350 Y CA 2.082 59.933 58.100 -0.415 0.000 1.164 350 Y CB -0.351 37.789 38.460 -0.533 0.000 0.978 350 Y HN 0.280 nan 8.280 nan 0.000 0.513 351 F N 0.095 119.883 119.950 -0.269 0.000 2.512 351 F HA -0.076 4.449 4.527 -0.004 0.000 0.296 351 F C 2.570 178.204 175.800 -0.276 0.000 1.110 351 F CA 1.079 58.877 58.000 -0.338 0.000 1.446 351 F CB -0.338 38.430 39.000 -0.387 0.000 1.092 351 F HN 0.110 nan 8.300 nan 0.000 0.554 352 Q N 0.587 120.341 119.800 -0.077 0.000 2.096 352 Q HA -0.308 4.030 4.340 -0.004 0.000 0.204 352 Q C 2.273 178.195 176.000 -0.130 0.000 0.982 352 Q CA 2.041 57.806 55.803 -0.063 0.000 0.850 352 Q CB -0.157 28.558 28.738 -0.039 0.000 0.901 352 Q HN 0.521 nan 8.270 nan 0.000 0.422 353 Q N -1.170 118.478 119.800 -0.252 0.000 2.096 353 Q HA -0.085 4.253 4.340 -0.004 0.000 0.197 353 Q C 1.958 177.756 176.000 -0.337 0.000 0.964 353 Q CA 1.263 56.888 55.803 -0.297 0.000 0.838 353 Q CB -0.259 28.249 28.738 -0.383 0.000 0.906 353 Q HN 0.489 nan 8.270 nan 0.000 0.444 354 G N 0.834 109.344 108.800 -0.483 0.000 2.418 354 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.217 354 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.217 354 G C 1.230 176.056 174.900 -0.123 0.000 1.158 354 G CA 1.038 45.878 45.100 -0.433 0.000 0.771 354 G HN 0.381 nan 8.290 nan 0.000 0.545 355 D N 0.126 120.520 120.400 -0.011 0.000 2.110 355 D HA 0.025 4.662 4.640 -0.004 0.000 0.202 355 D C 2.732 179.049 176.300 0.028 0.000 0.975 355 D CA 0.615 54.650 54.000 0.058 0.000 0.839 355 D CB -0.080 40.757 40.800 0.062 0.000 0.996 355 D HN 0.265 nan 8.370 nan 0.000 0.464 356 M N 0.335 119.928 119.600 -0.012 0.000 2.175 356 M HA -0.081 4.396 4.480 -0.004 0.000 0.264 356 M C 2.146 178.430 176.300 -0.026 0.000 1.063 356 M CA 1.059 56.351 55.300 -0.013 0.000 1.119 356 M CB -0.086 32.499 32.600 -0.025 0.000 1.377 356 M HN -0.005 nan 8.290 nan 0.000 0.415 357 E N -0.224 119.941 120.200 -0.058 0.000 2.216 357 E HA -0.092 4.255 4.350 -0.004 0.000 0.192 357 E C 1.765 178.351 176.600 -0.023 0.000 0.988 357 E CA 0.929 57.298 56.400 -0.051 0.000 0.834 357 E CB 0.303 29.951 29.700 -0.087 0.000 0.772 357 E HN 0.375 nan 8.360 nan 0.000 0.479 358 S N 0.633 116.322 115.700 -0.017 0.000 2.348 358 S HA -0.021 4.447 4.470 -0.004 0.000 0.219 358 S C 1.344 175.947 174.600 0.005 0.000 1.033 358 S CA 1.012 59.205 58.200 -0.011 0.000 0.974 358 S CB -0.145 63.067 63.200 0.020 0.000 0.868 358 S HN 0.339 nan 8.310 nan 0.000 0.459 359 N N 0.613 119.346 118.700 0.056 0.000 2.230 359 N HA 0.166 4.904 4.740 -0.004 0.000 0.202 359 N C 0.447 175.969 175.510 0.020 0.000 1.119 359 N CA -0.238 52.873 53.050 0.102 0.000 0.851 359 N CB 0.542 39.209 38.487 0.301 0.000 0.990 359 N HN 0.263 nan 8.380 nan 0.000 0.497 360 G N 1.369 110.174 108.800 0.008 0.000 3.101 360 G HA2 0.098 4.055 3.960 -0.004 0.000 0.272 360 G HA3 0.098 4.055 3.960 -0.004 0.000 0.272 360 G C -0.077 174.834 174.900 0.017 0.000 0.801 360 G CA 0.014 45.105 45.100 -0.015 0.000 1.978 360 G HN -0.003 nan 8.290 nan 0.000 0.591 361 K N 0.703 121.108 120.400 0.010 0.000 2.443 361 K HA 0.339 4.656 4.320 -0.004 0.000 0.251 361 K C -0.617 176.047 176.600 0.106 0.000 0.972 361 K CA -0.994 55.343 56.287 0.083 0.000 0.833 361 K CB 2.076 34.610 32.500 0.058 0.000 1.317 361 K HN 0.398 nan 8.250 nan 0.000 0.441 362 Y N -1.003 119.254 120.300 -0.072 0.000 2.728 362 Y HA 0.430 4.977 4.550 -0.004 0.000 0.256 362 Y C -0.462 175.384 175.900 -0.090 0.000 1.112 362 Y CA -0.654 57.378 58.100 -0.114 0.000 1.240 362 Y CB 0.672 39.068 38.460 -0.108 0.000 1.337 362 Y HN 0.207 nan 8.280 nan 0.000 0.559 363 I N 2.806 123.123 120.570 -0.422 0.000 2.433 363 I HA 0.332 4.499 4.170 -0.004 0.000 0.292 363 I C 0.477 176.503 176.117 -0.151 0.000 1.001 363 I CA -0.694 60.374 61.300 -0.386 0.000 1.119 363 I CB 1.709 39.446 38.000 -0.438 0.000 1.289 363 I HN 0.298 nan 8.210 nan 0.000 0.438 364 T N 2.006 116.496 114.554 -0.107 0.000 2.816 364 T HA 0.291 4.639 4.350 -0.004 0.000 0.282 364 T C 0.903 175.598 174.700 -0.008 0.000 0.993 364 T CA -0.582 61.505 62.100 -0.023 0.000 0.994 364 T CB 1.246 70.113 68.868 -0.001 0.000 1.025 364 T HN 0.535 nan 8.240 nan 0.000 0.529 365 K N 0.316 120.732 120.400 0.028 0.000 2.574 365 K HA -0.017 4.300 4.320 -0.004 0.000 0.193 365 K C 1.853 178.465 176.600 0.021 0.000 1.035 365 K CA 0.866 57.176 56.287 0.038 0.000 0.982 365 K CB -0.117 32.419 32.500 0.059 0.000 0.795 365 K HN 0.733 nan 8.250 nan 0.000 0.491 366 S N -1.796 113.907 115.700 0.004 0.000 2.539 366 S HA 0.183 4.651 4.470 -0.004 0.000 0.221 366 S C 1.244 175.830 174.600 -0.023 0.000 0.987 366 S CA 0.208 58.406 58.200 -0.003 0.000 0.929 366 S CB 0.829 64.030 63.200 0.001 0.000 0.832 366 S HN 0.336 nan 8.310 nan 0.000 0.492 367 G N 0.881 109.655 108.800 -0.042 0.000 2.175 367 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.244 367 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.244 367 G C 0.273 175.122 174.900 -0.086 0.000 0.982 367 G CA -0.151 44.906 45.100 -0.071 0.000 0.641 367 G HN 1.296 nan 8.290 nan 0.000 0.527 368 A N 0.295 123.074 122.820 -0.068 0.000 2.388 368 A HA 0.682 5.000 4.320 -0.004 0.000 0.257 368 A C 0.777 178.293 177.584 -0.114 0.000 1.095 368 A CA 0.143 52.140 52.037 -0.068 0.000 0.791 368 A CB 0.340 19.320 19.000 -0.034 0.000 1.029 368 A HN 0.591 nan 8.150 nan 0.000 0.489 369 R N 2.829 123.264 120.500 -0.109 0.000 2.316 369 R HA 0.292 4.630 4.340 -0.004 0.000 0.314 369 R C -0.436 175.792 176.300 -0.120 0.000 1.069 369 R CA -0.294 55.727 56.100 -0.132 0.000 0.959 369 R CB 0.355 30.622 30.300 -0.055 0.000 0.987 369 R HN 0.562 nan 8.270 nan 0.000 0.446 370 V N 4.739 124.544 119.914 -0.181 0.000 2.720 370 V HA -0.148 3.970 4.120 -0.004 0.000 0.307 370 V C 0.521 176.447 176.094 -0.281 0.000 1.071 370 V CA 1.181 63.279 62.300 -0.338 0.000 1.199 370 V CB 0.759 32.313 31.823 -0.448 0.000 0.900 370 V HN 0.929 nan 8.190 nan 0.000 0.494 371 D N 3.211 123.427 120.400 -0.307 0.000 2.720 371 D HA 0.206 4.844 4.640 -0.004 0.000 0.285 371 D C -0.249 176.033 176.300 -0.030 0.000 1.359 371 D CA -0.306 53.629 54.000 -0.108 0.000 0.818 371 D CB 0.007 40.808 40.800 0.001 0.000 1.108 371 D HN 0.813 nan 8.370 nan 0.000 0.474 372 H N -3.399 115.660 119.070 -0.019 0.000 3.008 372 H HA 0.532 5.086 4.556 -0.004 0.000 0.354 372 H C -0.525 174.746 175.328 -0.094 0.000 1.252 372 H CA -0.996 55.047 56.048 -0.008 0.000 1.117 372 H CB 0.446 30.206 29.762 -0.003 0.000 1.857 372 H HN -0.301 nan 8.280 nan 0.000 0.547 373 Q N 0.826 120.687 119.800 0.102 0.000 2.392 373 Q HA 0.244 4.582 4.340 -0.004 0.000 0.262 373 Q C 0.359 176.169 176.000 -0.317 0.000 1.003 373 Q CA 0.814 56.581 55.803 -0.059 0.000 0.888 373 Q CB 1.396 30.145 28.738 0.018 0.000 1.260 373 Q HN 0.995 nan 8.270 nan 0.000 0.435 374 T N -2.353 111.858 114.554 -0.572 0.000 2.628 374 T HA 0.539 4.887 4.350 -0.004 0.000 0.223 374 T C 0.589 174.723 174.700 -0.943 0.000 0.959 374 T CA -0.233 61.089 62.100 -1.296 0.000 1.113 374 T CB -0.365 67.986 68.868 -0.862 0.000 2.140 374 T HN 0.590 nan 8.240 nan 0.000 0.516 375 G N 3.145 111.574 108.800 -0.619 0.000 2.368 375 G HA2 0.440 4.398 3.960 -0.004 0.000 0.233 375 G HA3 0.440 4.398 3.960 -0.004 0.000 0.233 375 G C -2.287 172.613 174.900 0.001 0.000 1.267 375 G CA -0.635 44.417 45.100 -0.081 0.000 0.873 375 G HN 0.688 nan 8.290 nan 0.000 0.539 376 P HA 0.332 nan 4.420 nan 0.000 0.282 376 P C -0.079 177.272 177.300 0.086 0.000 1.259 376 P CA -0.690 62.476 63.100 0.111 0.000 0.826 376 P CB 1.390 33.191 31.700 0.168 0.000 1.064 377 I N 1.164 121.783 120.570 0.081 0.000 2.436 377 I HA 0.091 4.258 4.170 -0.004 0.000 0.289 377 I C 0.414 176.639 176.117 0.181 0.000 1.083 377 I CA -0.375 60.973 61.300 0.081 0.000 1.372 377 I CB 0.504 38.519 38.000 0.025 0.000 1.408 377 I HN -0.022 nan 8.210 nan 0.000 0.516 378 V N 7.730 127.730 119.914 0.143 0.000 2.567 378 V HA 0.470 4.588 4.120 -0.004 0.000 0.289 378 V C -0.252 175.985 176.094 0.238 0.000 1.049 378 V CA -0.197 62.189 62.300 0.143 0.000 0.969 378 V CB 1.307 33.150 31.823 0.034 0.000 0.995 378 V HN 0.832 nan 8.190 nan 0.000 0.471 379 W N 2.627 123.883 121.300 -0.074 0.000 2.937 379 W HA 0.786 5.444 4.660 -0.004 0.000 0.360 379 W C -0.371 176.103 176.519 -0.074 0.000 1.215 379 W CA -0.462 56.830 57.345 -0.089 0.000 1.183 379 W CB 1.077 30.452 29.460 -0.141 0.000 1.458 379 W HN 1.060 nan 8.180 nan 0.000 0.574 380 G N 0.730 109.541 108.800 0.018 0.000 2.356 380 G HA2 0.387 4.344 3.960 -0.004 0.000 0.300 380 G HA3 0.387 4.344 3.960 -0.004 0.000 0.300 380 G C -2.019 172.987 174.900 0.177 0.000 1.331 380 G CA -0.851 44.180 45.100 -0.115 0.000 0.905 380 G HN 0.541 nan 8.290 nan 0.000 0.587 381 E N -0.307 120.068 120.200 0.292 0.000 2.390 381 E HA 0.544 4.891 4.350 -0.004 0.000 0.277 381 E C -2.727 173.968 176.600 0.158 0.000 0.939 381 E CA -1.378 55.186 56.400 0.273 0.000 0.769 381 E CB 2.769 32.695 29.700 0.377 0.000 1.251 381 E HN 0.327 nan 8.360 nan 0.000 0.450 382 P HA 0.173 nan 4.420 nan 0.000 0.271 382 P C 0.017 177.188 177.300 -0.215 0.000 1.218 382 P CA -0.229 62.876 63.100 0.007 0.000 0.780 382 P CB 0.492 32.226 31.700 0.056 0.000 0.901 383 G N 0.302 108.775 108.800 -0.544 0.000 2.415 383 G HA2 0.364 4.322 3.960 -0.004 0.000 0.269 383 G HA3 0.364 4.322 3.960 -0.004 0.000 0.269 383 G C 0.755 175.229 174.900 -0.710 0.000 1.209 383 G CA -0.362 44.003 45.100 -1.226 0.000 0.835 383 G HN 0.525 nan 8.290 nan 0.000 0.534 384 T N -0.654 113.634 114.554 -0.444 0.000 3.163 384 T HA 0.044 4.392 4.350 -0.004 0.000 0.252 384 T C 1.462 175.915 174.700 -0.410 0.000 1.056 384 T CA -0.021 61.783 62.100 -0.493 0.000 0.947 384 T CB -0.168 68.560 68.868 -0.234 0.000 1.016 384 T HN 0.482 nan 8.240 nan 0.000 0.554 385 N N 1.973 120.519 118.700 -0.256 0.000 2.043 385 N HA -0.033 4.705 4.740 -0.004 0.000 0.193 385 N C 2.254 177.587 175.510 -0.296 0.000 1.037 385 N CA 1.514 54.472 53.050 -0.153 0.000 0.851 385 N CB -0.564 37.881 38.487 -0.071 0.000 1.027 385 N HN 0.510 nan 8.380 nan 0.000 0.422 386 G N 0.695 109.259 108.800 -0.393 0.000 2.440 386 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.218 386 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.218 386 G C 1.310 175.492 174.900 -1.195 0.000 1.154 386 G CA 0.723 45.389 45.100 -0.725 0.000 0.767 386 G HN 0.342 nan 8.290 nan 0.000 0.552 387 Q N -0.415 118.559 119.800 -1.376 0.000 2.217 387 Q HA -0.221 4.117 4.340 -0.004 0.000 0.209 387 Q C 1.747 177.123 176.000 -1.041 0.000 0.988 387 Q CA 1.450 56.130 55.803 -1.873 0.000 0.878 387 Q CB -0.125 27.826 28.738 -1.311 0.000 0.909 387 Q HN 0.626 nan 8.270 nan 0.000 0.424 388 H N -1.927 116.856 119.070 -0.479 0.000 2.529 388 H HA 0.276 4.830 4.556 -0.004 0.000 0.277 388 H C 0.807 176.023 175.328 -0.187 0.000 1.004 388 H CA 0.680 56.577 56.048 -0.251 0.000 1.167 388 H CB 0.675 30.335 29.762 -0.170 0.000 1.445 388 H HN 0.381 nan 8.280 nan 0.000 0.554 389 A N 0.358 123.043 122.820 -0.225 0.000 2.011 389 A HA 0.124 4.442 4.320 -0.004 0.000 0.204 389 A C 1.220 178.856 177.584 0.087 0.000 1.520 389 A CA 0.228 52.236 52.037 -0.047 0.000 0.819 389 A CB -0.182 18.836 19.000 0.031 0.000 1.087 389 A HN 0.231 nan 8.150 nan 0.000 0.526 390 F N -4.124 115.980 119.950 0.257 0.000 2.798 390 F HA 0.451 4.976 4.527 -0.004 0.000 0.328 390 F C 1.193 177.256 175.800 0.438 0.000 1.098 390 F CA -0.879 57.315 58.000 0.324 0.000 1.172 390 F CB -0.179 39.042 39.000 0.368 0.000 1.072 390 F HN 0.050 nan 8.300 nan 0.000 0.555 391 Y N 1.870 122.261 120.300 0.151 0.000 2.315 391 Y HA -0.203 4.344 4.550 -0.004 0.000 0.288 391 Y C 2.698 178.840 175.900 0.403 0.000 1.154 391 Y CA 1.336 59.627 58.100 0.319 0.000 1.229 391 Y CB -1.034 37.590 38.460 0.274 0.000 0.980 391 Y HN 0.318 nan 8.280 nan 0.000 0.540 392 Q N 0.643 120.703 119.800 0.433 0.000 2.096 392 Q HA -0.243 4.095 4.340 -0.004 0.000 0.208 392 Q C 2.220 178.390 176.000 0.283 0.000 0.993 392 Q CA 2.151 58.142 55.803 0.313 0.000 0.862 392 Q CB -0.861 28.003 28.738 0.210 0.000 0.915 392 Q HN 0.604 nan 8.270 nan 0.000 0.416 393 L N -0.673 120.718 121.223 0.280 0.000 2.093 393 L HA -0.048 4.289 4.340 -0.004 0.000 0.208 393 L C 2.170 179.158 176.870 0.198 0.000 1.085 393 L CA 1.014 55.977 54.840 0.206 0.000 0.755 393 L CB -0.161 42.010 42.059 0.188 0.000 0.904 393 L HN 0.367 nan 8.230 nan 0.000 0.435 394 I N -1.091 119.628 120.570 0.248 0.000 2.226 394 I HA -0.312 3.856 4.170 -0.004 0.000 0.245 394 I C 2.320 178.467 176.117 0.050 0.000 1.100 394 I CA 1.213 62.582 61.300 0.116 0.000 1.374 394 I CB -0.712 37.294 38.000 0.009 0.000 1.057 394 I HN 0.380 nan 8.210 nan 0.000 0.413 395 H N 0.349 119.526 119.070 0.179 0.000 2.403 395 H HA 0.043 4.596 4.556 -0.004 0.000 0.298 395 H C 1.117 176.506 175.328 0.102 0.000 1.059 395 H CA 0.992 57.167 56.048 0.212 0.000 1.363 395 H CB 0.369 30.370 29.762 0.399 0.000 1.410 395 H HN 0.477 nan 8.280 nan 0.000 0.528 396 Q N 0.047 119.944 119.800 0.161 0.000 2.086 396 Q HA 0.211 4.549 4.340 -0.004 0.000 0.220 396 Q C 0.718 176.735 176.000 0.028 0.000 0.792 396 Q CA -0.351 55.461 55.803 0.014 0.000 1.062 396 Q CB 1.955 30.621 28.738 -0.120 0.000 1.198 396 Q HN 0.220 nan 8.270 nan 0.000 0.466 397 G N 0.415 109.252 108.800 0.062 0.000 2.531 397 G HA2 0.178 4.135 3.960 -0.004 0.000 0.253 397 G HA3 0.178 4.135 3.960 -0.004 0.000 0.253 397 G C 0.622 175.542 174.900 0.032 0.000 1.439 397 G CA 0.143 45.272 45.100 0.048 0.000 1.056 397 G HN 0.177 nan 8.290 nan 0.000 0.555 398 T N -2.556 112.014 114.554 0.027 0.000 3.228 398 T HA 0.448 4.796 4.350 -0.004 0.000 0.278 398 T C 0.181 174.897 174.700 0.025 0.000 1.014 398 T CA -0.260 61.853 62.100 0.022 0.000 0.904 398 T CB -0.025 68.852 68.868 0.015 0.000 1.110 398 T HN 0.257 nan 8.240 nan 0.000 0.541 399 K N 1.313 121.730 120.400 0.029 0.000 2.378 399 K HA 0.551 4.869 4.320 -0.004 0.000 0.252 399 K C -0.939 175.676 176.600 0.025 0.000 0.931 399 K CA -0.683 55.621 56.287 0.029 0.000 0.794 399 K CB 2.501 35.016 32.500 0.024 0.000 1.181 399 K HN 0.197 nan 8.250 nan 0.000 0.425 400 M N 4.827 124.436 119.600 0.016 0.000 2.146 400 M HA 0.346 4.824 4.480 -0.004 0.000 0.352 400 M C -1.284 174.994 176.300 -0.036 0.000 1.343 400 M CA -0.054 55.227 55.300 -0.032 0.000 1.115 400 M CB 0.177 32.744 32.600 -0.056 0.000 1.657 400 M HN 0.580 nan 8.290 nan 0.000 0.471 401 I N 8.165 128.704 120.570 -0.052 0.000 2.495 401 I HA 0.358 4.526 4.170 -0.004 0.000 0.277 401 I C -2.255 173.799 176.117 -0.105 0.000 1.045 401 I CA -2.007 59.285 61.300 -0.014 0.000 1.135 401 I CB 1.422 39.487 38.000 0.109 0.000 1.241 401 I HN 0.490 nan 8.210 nan 0.000 0.469 402 P HA 0.055 nan 4.420 nan 0.000 0.264 402 P C -0.868 176.376 177.300 -0.094 0.000 1.193 402 P CA -0.011 62.946 63.100 -0.239 0.000 0.763 402 P CB 0.381 31.923 31.700 -0.263 0.000 0.810 403 C N 2.927 122.212 119.300 -0.026 0.000 2.563 403 C HA 0.409 4.867 4.460 -0.004 0.000 0.314 403 C C -0.251 174.823 174.990 0.140 0.000 1.199 403 C CA -0.345 58.669 59.018 -0.006 0.000 1.564 403 C CB 1.568 29.334 27.740 0.045 0.000 2.173 403 C HN 0.478 nan 8.230 nan 0.000 0.485 404 D N 1.529 121.975 120.400 0.077 0.000 2.392 404 D HA 0.444 5.081 4.640 -0.004 0.000 0.228 404 D C -0.778 175.658 176.300 0.226 0.000 1.074 404 D CA 0.095 54.232 54.000 0.229 0.000 0.838 404 D CB 0.561 41.513 40.800 0.252 0.000 1.067 404 D HN 0.329 nan 8.370 nan 0.000 0.511 405 F N 2.515 122.565 119.950 0.168 0.000 2.411 405 F HA 0.399 4.924 4.527 -0.004 0.000 0.350 405 F C 0.053 176.165 175.800 0.521 0.000 1.114 405 F CA -0.765 57.379 58.000 0.239 0.000 1.135 405 F CB 0.777 39.675 39.000 -0.171 0.000 1.120 405 F HN 0.028 nan 8.300 nan 0.000 0.495 406 L N 5.208 126.850 121.223 0.699 0.000 2.370 406 L HA 0.735 5.073 4.340 -0.004 0.000 0.266 406 L C -0.755 176.269 176.870 0.256 0.000 1.002 406 L CA -0.617 54.556 54.840 0.554 0.000 0.818 406 L CB 2.286 44.647 42.059 0.504 0.000 1.325 406 L HN 0.594 nan 8.230 nan 0.000 0.418 407 I N 1.603 122.015 120.570 -0.262 0.000 2.842 407 I HA 0.487 4.654 4.170 -0.004 0.000 0.296 407 I C -2.879 172.478 176.117 -1.267 0.000 1.538 407 I CA -1.482 59.445 61.300 -0.622 0.000 0.994 407 I CB 3.459 40.909 38.000 -0.917 0.000 1.372 407 I HN 0.397 nan 8.210 nan 0.000 0.478 408 P HA 0.287 nan 4.420 nan 0.000 0.294 408 P C 0.416 177.568 177.300 -0.247 0.000 1.294 408 P CA -0.343 62.355 63.100 -0.669 0.000 0.827 408 P CB 1.845 33.484 31.700 -0.102 0.000 0.992 409 V N 2.214 122.007 119.914 -0.200 0.000 2.295 409 V HA -0.205 3.913 4.120 -0.004 0.000 0.246 409 V C 1.069 177.239 176.094 0.127 0.000 1.049 409 V CA 1.811 64.090 62.300 -0.034 0.000 1.024 409 V CB -0.934 30.860 31.823 -0.048 0.000 0.648 409 V HN 0.589 nan 8.190 nan 0.000 0.447 410 Q N 0.069 119.884 119.800 0.024 0.000 2.278 410 Q HA 0.383 4.720 4.340 -0.004 0.000 0.257 410 Q C -0.024 175.861 176.000 -0.192 0.000 0.928 410 Q CA -0.086 55.684 55.803 -0.056 0.000 0.932 410 Q CB 1.697 30.421 28.738 -0.023 0.000 1.221 410 Q HN 0.395 nan 8.270 nan 0.000 0.434 411 T N 0.902 115.175 114.554 -0.469 0.000 2.922 411 T HA 0.067 4.414 4.350 -0.004 0.000 0.285 411 T C 0.962 175.537 174.700 -0.209 0.000 1.005 411 T CA -0.477 61.355 62.100 -0.445 0.000 1.061 411 T CB 0.923 69.339 68.868 -0.754 0.000 1.007 411 T HN 0.512 nan 8.240 nan 0.000 0.502 412 Q N 1.537 121.262 119.800 -0.126 0.000 2.435 412 Q HA 0.004 4.342 4.340 -0.004 0.000 0.207 412 Q C -0.033 175.630 176.000 -0.561 0.000 0.956 412 Q CA 0.954 56.594 55.803 -0.273 0.000 0.917 412 Q CB 0.086 28.715 28.738 -0.180 0.000 0.997 412 Q HN 0.654 nan 8.270 nan 0.000 0.497 413 H N 0.241 119.275 119.070 -0.060 0.000 2.448 413 H HA 0.218 4.772 4.556 -0.004 0.000 0.237 413 H C -2.132 173.146 175.328 -0.085 0.000 1.391 413 H CA -1.801 54.204 56.048 -0.071 0.000 1.477 413 H CB 1.042 30.753 29.762 -0.083 0.000 1.520 413 H HN 0.008 nan 8.280 nan 0.000 0.502 414 P HA 0.048 nan 4.420 nan 0.000 0.237 414 P C 0.972 178.292 177.300 0.033 0.000 1.723 414 P CA -0.131 62.968 63.100 -0.001 0.000 0.882 414 P CB -0.886 30.799 31.700 -0.025 0.000 1.810 415 I N -3.544 117.050 120.570 0.040 0.000 2.938 415 I HA 0.178 4.345 4.170 -0.004 0.000 0.285 415 I C 0.738 176.912 176.117 0.096 0.000 1.182 415 I CA -0.526 60.796 61.300 0.036 0.000 1.388 415 I CB 0.139 38.117 38.000 -0.037 0.000 1.390 415 I HN -0.021 nan 8.210 nan 0.000 0.600 416 R N 2.322 122.875 120.500 0.088 0.000 3.516 416 R HA -0.216 4.122 4.340 -0.004 0.000 0.271 416 R C 0.099 176.445 176.300 0.076 0.000 1.098 416 R CA 1.062 57.220 56.100 0.098 0.000 0.732 416 R CB -1.828 28.566 30.300 0.156 0.000 1.152 416 R HN 0.881 nan 8.270 nan 0.000 0.455 417 K N -1.722 118.711 120.400 0.055 0.000 3.069 417 K HA -0.274 4.044 4.320 -0.004 0.000 0.267 417 K C 0.797 177.428 176.600 0.052 0.000 1.082 417 K CA 1.234 57.546 56.287 0.042 0.000 0.782 417 K CB -1.581 30.936 32.500 0.028 0.000 1.230 417 K HN 0.884 nan 8.250 nan 0.000 0.488 418 G N -0.844 108.003 108.800 0.079 0.000 2.159 418 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.227 418 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.227 418 G C 0.624 175.596 174.900 0.120 0.000 0.986 418 G CA 0.157 45.318 45.100 0.102 0.000 0.651 418 G HN 0.241 nan 8.290 nan 0.000 0.523 419 L N -0.020 121.270 121.223 0.111 0.000 1.976 419 L HA -0.066 4.272 4.340 -0.004 0.000 0.209 419 L C 2.703 179.608 176.870 0.057 0.000 1.071 419 L CA 2.256 57.129 54.840 0.056 0.000 0.746 419 L CB -0.547 41.517 42.059 0.008 0.000 0.890 419 L HN 0.495 nan 8.230 nan 0.000 0.432 420 H N -1.948 117.159 119.070 0.061 0.000 2.352 420 H HA -0.248 4.306 4.556 -0.004 0.000 0.299 420 H C 2.165 177.562 175.328 0.114 0.000 1.097 420 H CA 2.030 58.120 56.048 0.071 0.000 1.311 420 H CB -0.152 29.647 29.762 0.062 0.000 1.377 420 H HN 0.467 nan 8.280 nan 0.000 0.504 421 H N 1.069 120.226 119.070 0.145 0.000 2.457 421 H HA -0.044 4.509 4.556 -0.004 0.000 0.294 421 H C 2.384 177.740 175.328 0.048 0.000 1.064 421 H CA 1.407 57.503 56.048 0.082 0.000 1.330 421 H CB 0.174 29.968 29.762 0.053 0.000 1.395 421 H HN 0.198 nan 8.280 nan 0.000 0.541 422 K N 0.070 120.497 120.400 0.045 0.000 2.001 422 K HA -0.080 4.238 4.320 -0.004 0.000 0.208 422 K C 2.061 178.636 176.600 -0.042 0.000 1.048 422 K CA 1.625 57.895 56.287 -0.028 0.000 0.932 422 K CB -0.123 32.377 32.500 -0.000 0.000 0.715 422 K HN 0.263 nan 8.250 nan 0.000 0.437 423 I N 1.209 121.771 120.570 -0.014 0.000 2.194 423 I HA -0.301 3.866 4.170 -0.004 0.000 0.246 423 I C 2.340 178.473 176.117 0.026 0.000 1.093 423 I CA 0.723 62.021 61.300 -0.003 0.000 1.355 423 I CB -0.333 37.657 38.000 -0.016 0.000 1.046 423 I HN 0.224 nan 8.210 nan 0.000 0.413 424 L N 0.711 121.952 121.223 0.030 0.000 1.989 424 L HA -0.206 4.132 4.340 -0.004 0.000 0.211 424 L C 2.369 179.262 176.870 0.038 0.000 1.071 424 L CA 1.887 56.777 54.840 0.083 0.000 0.749 424 L CB -0.517 41.593 42.059 0.086 0.000 0.890 424 L HN 0.122 nan 8.230 nan 0.000 0.431 425 L N -0.819 120.309 121.223 -0.159 0.000 2.042 425 L HA -0.223 4.114 4.340 -0.004 0.000 0.210 425 L C 2.657 179.521 176.870 -0.010 0.000 1.076 425 L CA 1.318 56.065 54.840 -0.156 0.000 0.749 425 L CB -0.917 40.984 42.059 -0.263 0.000 0.893 425 L HN 0.388 nan 8.230 nan 0.000 0.432 426 A N -0.109 122.699 122.820 -0.019 0.000 1.940 426 A HA -0.230 4.088 4.320 -0.004 0.000 0.219 426 A C 2.104 179.694 177.584 0.011 0.000 1.176 426 A CA 1.965 53.996 52.037 -0.010 0.000 0.631 426 A CB -0.641 18.348 19.000 -0.018 0.000 0.814 426 A HN 0.503 nan 8.150 nan 0.000 0.446 427 N N -1.355 117.382 118.700 0.063 0.000 2.171 427 N HA -0.123 4.615 4.740 -0.004 0.000 0.184 427 N C 1.656 177.184 175.510 0.030 0.000 1.021 427 N CA 1.528 54.640 53.050 0.103 0.000 0.854 427 N CB -0.327 38.293 38.487 0.222 0.000 0.994 427 N HN 0.603 nan 8.380 nan 0.000 0.426 428 F N 2.202 121.993 119.950 -0.264 0.000 2.126 428 F HA -0.136 4.389 4.527 -0.004 0.000 0.299 428 F C 2.015 177.597 175.800 -0.364 0.000 1.096 428 F CA 1.204 58.848 58.000 -0.593 0.000 1.255 428 F CB -0.210 38.440 39.000 -0.584 0.000 0.997 428 F HN -0.088 nan 8.300 nan 0.000 0.479 429 L N 0.011 121.168 121.223 -0.110 0.000 2.095 429 L HA -0.051 4.287 4.340 -0.004 0.000 0.204 429 L C 2.852 179.555 176.870 -0.278 0.000 1.080 429 L CA 0.974 55.678 54.840 -0.226 0.000 0.759 429 L CB -1.185 40.840 42.059 -0.057 0.000 0.914 429 L HN 0.229 nan 8.230 nan 0.000 0.439 430 A N -0.667 122.047 122.820 -0.177 0.000 1.898 430 A HA -0.191 4.127 4.320 -0.004 0.000 0.216 430 A C 2.291 179.779 177.584 -0.160 0.000 1.181 430 A CA 1.143 53.091 52.037 -0.148 0.000 0.620 430 A CB -0.382 18.568 19.000 -0.082 0.000 0.819 430 A HN 0.351 nan 8.150 nan 0.000 0.442 431 Q N -0.196 119.520 119.800 -0.141 0.000 2.077 431 Q HA -0.186 4.152 4.340 -0.004 0.000 0.206 431 Q C 2.428 178.226 176.000 -0.335 0.000 0.989 431 Q CA 2.459 58.224 55.803 -0.063 0.000 0.853 431 Q CB -1.158 27.699 28.738 0.198 0.000 0.907 431 Q HN 0.875 nan 8.270 nan 0.000 0.418 432 T N -1.872 112.264 114.554 -0.697 0.000 2.867 432 T HA -0.108 4.240 4.350 -0.004 0.000 0.268 432 T C 1.688 176.153 174.700 -0.391 0.000 1.057 432 T CA 1.304 62.982 62.100 -0.703 0.000 1.136 432 T CB -0.035 68.309 68.868 -0.872 0.000 0.874 432 T HN 0.334 nan 8.240 nan 0.000 0.466 433 E N 1.248 121.250 120.200 -0.329 0.000 2.106 433 E HA -0.047 4.301 4.350 -0.004 0.000 0.192 433 E C 2.443 178.937 176.600 -0.177 0.000 0.984 433 E CA 0.906 57.154 56.400 -0.253 0.000 0.806 433 E CB -0.383 29.178 29.700 -0.230 0.000 0.750 433 E HN 0.659 nan 8.360 nan 0.000 0.458 434 A N 1.219 123.960 122.820 -0.132 0.000 1.877 434 A HA -0.152 4.166 4.320 -0.004 0.000 0.216 434 A C 2.210 179.803 177.584 0.015 0.000 1.186 434 A CA 1.113 53.115 52.037 -0.057 0.000 0.620 434 A CB -0.738 18.273 19.000 0.018 0.000 0.822 434 A HN 0.293 nan 8.150 nan 0.000 0.443 435 L N -1.084 120.124 121.223 -0.024 0.000 2.127 435 L HA -0.229 4.109 4.340 -0.004 0.000 0.211 435 L C 2.765 179.613 176.870 -0.036 0.000 1.089 435 L CA 1.917 56.714 54.840 -0.073 0.000 0.757 435 L CB -0.480 41.452 42.059 -0.212 0.000 0.899 435 L HN 0.724 nan 8.230 nan 0.000 0.434 436 M N -1.453 118.107 119.600 -0.067 0.000 2.435 436 M HA -0.014 4.463 4.480 -0.004 0.000 0.265 436 M C 1.917 178.220 176.300 0.005 0.000 1.104 436 M CA 1.515 56.801 55.300 -0.023 0.000 1.140 436 M CB -0.272 32.303 32.600 -0.042 0.000 1.372 436 M HN -0.122 nan 8.290 nan 0.000 0.456 437 K N 0.292 120.676 120.400 -0.026 0.000 2.099 437 K HA 0.339 4.657 4.320 -0.004 0.000 0.203 437 K C 0.877 177.497 176.600 0.033 0.000 1.047 437 K CA 0.994 57.273 56.287 -0.012 0.000 0.963 437 K CB -0.248 32.214 32.500 -0.063 0.000 0.759 437 K HN 0.591 nan 8.250 nan 0.000 0.451 438 G N 1.197 110.025 108.800 0.045 0.000 2.698 438 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.233 438 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.233 438 G C -0.959 173.989 174.900 0.081 0.000 1.352 438 G CA 0.107 45.286 45.100 0.132 0.000 0.879 438 G HN 0.343 nan 8.290 nan 0.000 0.567 439 K N -0.429 120.078 120.400 0.179 0.000 2.588 439 K HA 0.569 4.887 4.320 -0.004 0.000 0.250 439 K C 0.420 177.111 176.600 0.151 0.000 0.972 439 K CA 0.056 56.424 56.287 0.134 0.000 0.821 439 K CB 1.214 33.802 32.500 0.147 0.000 1.249 439 K HN 1.352 nan 8.250 nan 0.000 0.442 440 S N 2.253 118.009 115.700 0.094 0.000 2.645 440 S HA 0.122 4.590 4.470 -0.004 0.000 0.266 440 S C 1.093 175.735 174.600 0.069 0.000 1.258 440 S CA -0.064 58.182 58.200 0.076 0.000 0.990 440 S CB 1.232 64.466 63.200 0.056 0.000 0.967 440 S HN 0.605 nan 8.310 nan 0.000 0.556 441 T N 1.718 116.303 114.554 0.051 0.000 2.607 441 T HA -0.131 4.216 4.350 -0.004 0.000 0.267 441 T C 1.681 176.404 174.700 0.038 0.000 1.049 441 T CA 1.905 64.029 62.100 0.039 0.000 1.162 441 T CB -0.619 68.264 68.868 0.025 0.000 0.863 441 T HN 0.675 nan 8.240 nan 0.000 0.424 442 E N 1.186 121.406 120.200 0.033 0.000 2.085 442 E HA -0.124 4.224 4.350 -0.004 0.000 0.194 442 E C 2.295 178.914 176.600 0.032 0.000 0.994 442 E CA 1.171 57.589 56.400 0.029 0.000 0.801 442 E CB -0.384 29.332 29.700 0.025 0.000 0.743 442 E HN 0.641 nan 8.360 nan 0.000 0.453 443 E N 0.506 120.728 120.200 0.037 0.000 2.077 443 E HA -0.142 4.206 4.350 -0.004 0.000 0.193 443 E C 1.999 178.623 176.600 0.041 0.000 0.989 443 E CA 1.107 57.528 56.400 0.035 0.000 0.800 443 E CB -0.113 29.608 29.700 0.036 0.000 0.746 443 E HN 0.220 nan 8.360 nan 0.000 0.452 444 A N 1.547 124.401 122.820 0.056 0.000 1.929 444 A HA -0.159 4.158 4.320 -0.004 0.000 0.216 444 A C 2.104 179.717 177.584 0.048 0.000 1.176 444 A CA 1.143 53.219 52.037 0.065 0.000 0.628 444 A CB -0.392 18.663 19.000 0.091 0.000 0.816 444 A HN 0.067 nan 8.150 nan 0.000 0.444 445 R N -0.010 120.514 120.500 0.040 0.000 2.080 445 R HA -0.181 4.157 4.340 -0.004 0.000 0.236 445 R C 2.176 178.492 176.300 0.027 0.000 1.137 445 R CA 1.924 58.043 56.100 0.032 0.000 0.943 445 R CB -0.320 29.996 30.300 0.026 0.000 0.846 445 R HN 0.436 nan 8.270 nan 0.000 0.431 446 K N 0.458 120.873 120.400 0.024 0.000 2.044 446 K HA -0.211 4.107 4.320 -0.004 0.000 0.210 446 K C 1.978 178.589 176.600 0.018 0.000 1.049 446 K CA 2.203 58.502 56.287 0.019 0.000 0.927 446 K CB -0.105 32.405 32.500 0.016 0.000 0.713 446 K HN 0.417 nan 8.250 nan 0.000 0.443 447 E N 0.538 120.751 120.200 0.022 0.000 2.077 447 E HA -0.180 4.168 4.350 -0.004 0.000 0.193 447 E C 2.213 178.827 176.600 0.022 0.000 0.989 447 E CA 0.957 57.370 56.400 0.021 0.000 0.800 447 E CB -0.124 29.591 29.700 0.025 0.000 0.746 447 E HN 0.245 nan 8.360 nan 0.000 0.452 448 L N 0.899 122.139 121.223 0.028 0.000 1.989 448 L HA -0.270 4.067 4.340 -0.004 0.000 0.211 448 L C 2.680 179.562 176.870 0.020 0.000 1.071 448 L CA 1.466 56.323 54.840 0.027 0.000 0.749 448 L CB -0.463 41.616 42.059 0.033 0.000 0.890 448 L HN 0.157 nan 8.230 nan 0.000 0.431 449 Q N -0.307 119.504 119.800 0.018 0.000 2.014 449 Q HA -0.253 4.085 4.340 -0.004 0.000 0.207 449 Q C 2.342 178.349 176.000 0.011 0.000 0.993 449 Q CA 2.049 57.861 55.803 0.014 0.000 0.850 449 Q CB -0.384 28.362 28.738 0.013 0.000 0.916 449 Q HN 0.572 nan 8.270 nan 0.000 0.417 450 A N 0.397 123.223 122.820 0.011 0.000 2.076 450 A HA -0.078 4.240 4.320 -0.004 0.000 0.220 450 A C 2.028 179.616 177.584 0.007 0.000 1.160 450 A CA 1.495 53.537 52.037 0.008 0.000 0.653 450 A CB -0.508 18.496 19.000 0.006 0.000 0.801 450 A HN 0.408 nan 8.150 nan 0.000 0.455 451 A N -2.142 120.684 122.820 0.010 0.000 2.218 451 A HA 0.432 4.750 4.320 -0.004 0.000 0.209 451 A C 1.720 179.309 177.584 0.008 0.000 1.168 451 A CA 1.143 53.185 52.037 0.009 0.000 0.804 451 A CB -0.604 18.403 19.000 0.012 0.000 0.834 451 A HN 1.810 nan 8.150 nan 0.000 0.482 452 G N -0.651 108.154 108.800 0.008 0.000 2.141 452 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.231 452 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.231 452 G C 0.043 174.948 174.900 0.008 0.000 0.984 452 G CA 0.094 45.199 45.100 0.007 0.000 0.660 452 G HN 0.331 nan 8.290 nan 0.000 0.525 453 K N 1.583 121.990 120.400 0.011 0.000 2.414 453 K HA 0.419 4.737 4.320 -0.004 0.000 0.272 453 K C 1.275 177.882 176.600 0.012 0.000 0.993 453 K CA 0.549 56.844 56.287 0.013 0.000 0.964 453 K CB 0.998 33.508 32.500 0.017 0.000 0.925 453 K HN 0.726 nan 8.250 nan 0.000 0.487 454 S N 1.757 117.464 115.700 0.011 0.000 2.624 454 S HA 0.191 4.658 4.470 -0.004 0.000 0.263 454 S C -1.727 172.880 174.600 0.013 0.000 1.287 454 S CA -1.051 57.156 58.200 0.010 0.000 0.990 454 S CB 0.810 64.015 63.200 0.009 0.000 0.950 454 S HN 0.253 nan 8.310 nan 0.000 0.561 455 P HA -0.059 nan 4.420 nan 0.000 0.216 455 P C 0.978 178.288 177.300 0.015 0.000 1.150 455 P CA 1.236 64.344 63.100 0.013 0.000 0.837 455 P CB -0.006 31.701 31.700 0.011 0.000 0.786 456 E N -0.482 119.726 120.200 0.014 0.000 2.047 456 E HA -0.161 4.187 4.350 -0.004 0.000 0.191 456 E C 1.757 178.369 176.600 0.019 0.000 0.987 456 E CA 1.301 57.710 56.400 0.015 0.000 0.799 456 E CB -1.018 28.690 29.700 0.012 0.000 0.752 456 E HN 0.257 nan 8.360 nan 0.000 0.449 457 D N 0.104 120.514 120.400 0.017 0.000 2.117 457 D HA -0.137 4.501 4.640 -0.004 0.000 0.197 457 D C 1.821 178.137 176.300 0.027 0.000 0.987 457 D CA 0.672 54.683 54.000 0.019 0.000 0.829 457 D CB -0.047 40.761 40.800 0.014 0.000 0.961 457 D HN 0.044 nan 8.370 nan 0.000 0.460 458 L N 0.335 121.573 121.223 0.026 0.000 2.017 458 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 458 L C 2.205 179.097 176.870 0.037 0.000 1.073 458 L CA 1.177 56.035 54.840 0.031 0.000 0.745 458 L CB -0.258 41.816 42.059 0.025 0.000 0.894 458 L HN 0.163 nan 8.230 nan 0.000 0.432 459 M N 0.566 120.185 119.600 0.032 0.000 2.117 459 M HA -0.260 4.217 4.480 -0.004 0.000 0.262 459 M C 2.237 178.566 176.300 0.049 0.000 1.065 459 M CA 2.575 57.895 55.300 0.032 0.000 1.114 459 M CB -0.511 32.103 32.600 0.024 0.000 1.361 459 M HN 0.418 nan 8.290 nan 0.000 0.408 460 K N -0.244 120.190 120.400 0.057 0.000 2.062 460 K HA -0.124 4.194 4.320 -0.004 0.000 0.205 460 K C 1.907 178.602 176.600 0.159 0.000 1.051 460 K CA 1.043 57.383 56.287 0.089 0.000 0.941 460 K CB -0.466 32.070 32.500 0.060 0.000 0.719 460 K HN 0.255 nan 8.250 nan 0.000 0.440 461 L N 1.385 122.678 121.223 0.117 0.000 2.044 461 L HA -0.054 4.284 4.340 -0.004 0.000 0.205 461 L C 2.316 179.288 176.870 0.170 0.000 1.075 461 L CA 1.061 55.987 54.840 0.145 0.000 0.747 461 L CB -1.316 40.787 42.059 0.074 0.000 0.903 461 L HN 0.305 nan 8.230 nan 0.000 0.435 462 L N 0.727 122.007 121.223 0.096 0.000 2.056 462 L HA -0.271 4.067 4.340 -0.004 0.000 0.237 462 L C -0.450 176.439 176.870 0.033 0.000 1.106 462 L CA 2.733 57.609 54.840 0.060 0.000 0.829 462 L CB -2.169 39.911 42.059 0.035 0.000 0.924 462 L HN 0.169 nan 8.230 nan 0.000 0.447 463 P HA -0.166 nan 4.420 nan 0.000 0.215 463 P C 1.422 178.626 177.300 -0.160 0.000 1.153 463 P CA 1.861 64.882 63.100 -0.132 0.000 0.853 463 P CB -0.435 31.114 31.700 -0.251 0.000 0.788 464 H N -0.686 118.367 119.070 -0.029 0.000 2.521 464 H HA 0.038 4.592 4.556 -0.004 0.000 0.286 464 H C 1.384 176.664 175.328 -0.081 0.000 1.034 464 H CA 0.921 56.935 56.048 -0.056 0.000 1.278 464 H CB -0.061 29.681 29.762 -0.034 0.000 1.386 464 H HN 0.274 nan 8.280 nan 0.000 0.567 465 K N 0.930 121.377 120.400 0.078 0.000 2.374 465 K HA 0.135 4.453 4.320 -0.004 0.000 0.196 465 K C 0.269 176.941 176.600 0.120 0.000 1.023 465 K CA -0.027 56.319 56.287 0.099 0.000 1.103 465 K CB 0.953 33.531 32.500 0.130 0.000 0.848 465 K HN -0.063 nan 8.250 nan 0.000 0.528 466 V N 1.965 121.891 119.914 0.021 0.000 2.583 466 V HA 0.156 4.273 4.120 -0.004 0.000 0.287 466 V C -0.277 175.804 176.094 -0.020 0.000 1.051 466 V CA -0.108 62.234 62.300 0.069 0.000 1.010 466 V CB 0.371 32.209 31.823 0.025 0.000 0.988 466 V HN 0.006 nan 8.190 nan 0.000 0.478 467 F N 2.924 122.901 119.950 0.045 0.000 2.402 467 F HA 0.389 4.913 4.527 -0.004 0.000 0.355 467 F C 1.306 177.139 175.800 0.055 0.000 1.123 467 F CA -0.421 57.617 58.000 0.064 0.000 1.021 467 F CB 1.630 40.676 39.000 0.077 0.000 1.160 467 F HN 0.560 nan 8.300 nan 0.000 0.451 468 E N 2.443 122.745 120.200 0.169 0.000 2.274 468 E HA 0.086 4.434 4.350 -0.004 0.000 0.194 468 E C 1.631 178.310 176.600 0.132 0.000 0.996 468 E CA 0.500 56.971 56.400 0.119 0.000 0.840 468 E CB 0.034 29.775 29.700 0.068 0.000 0.772 468 E HN 0.964 nan 8.360 nan 0.000 0.491 469 G N 2.072 110.977 108.800 0.175 0.000 2.574 469 G HA2 -0.442 3.516 3.960 -0.004 0.000 0.282 469 G HA3 -0.442 3.516 3.960 -0.004 0.000 0.282 469 G C 0.291 175.241 174.900 0.085 0.000 1.257 469 G CA 0.241 45.421 45.100 0.133 0.000 0.956 469 G HN 0.342 nan 8.290 nan 0.000 0.560 470 N N -1.466 117.277 118.700 0.072 0.000 2.782 470 N HA -0.176 4.561 4.740 -0.004 0.000 0.251 470 N C 0.283 175.807 175.510 0.024 0.000 1.101 470 N CA 1.858 54.949 53.050 0.068 0.000 0.764 470 N CB -0.674 37.862 38.487 0.082 0.000 1.122 470 N HN 0.852 nan 8.380 nan 0.000 0.561 471 R N 0.850 121.347 120.500 -0.005 0.000 2.204 471 R HA 0.339 4.677 4.340 -0.004 0.000 0.341 471 R C -2.143 174.113 176.300 -0.074 0.000 1.035 471 R CA -1.473 54.590 56.100 -0.062 0.000 0.887 471 R CB 1.027 31.281 30.300 -0.077 0.000 1.114 471 R HN 0.168 nan 8.270 nan 0.000 0.473 472 P HA 0.073 nan 4.420 nan 0.000 0.275 472 P C -0.782 176.488 177.300 -0.050 0.000 1.228 472 P CA -0.169 62.902 63.100 -0.047 0.000 0.786 472 P CB 1.554 33.210 31.700 -0.074 0.000 0.927 473 T N -0.932 113.640 114.554 0.029 0.000 2.843 473 T HA 0.469 4.817 4.350 -0.004 0.000 0.302 473 T C -0.722 174.069 174.700 0.152 0.000 1.232 473 T CA -0.961 61.183 62.100 0.074 0.000 1.009 473 T CB 1.129 69.969 68.868 -0.048 0.000 1.254 473 T HN 0.330 nan 8.240 nan 0.000 0.504 474 N N -0.119 118.713 118.700 0.219 0.000 2.314 474 N HA 0.632 5.370 4.740 -0.004 0.000 0.304 474 N C -1.191 174.473 175.510 0.257 0.000 1.073 474 N CA -0.794 52.416 53.050 0.265 0.000 0.822 474 N CB 1.868 40.538 38.487 0.306 0.000 1.280 474 N HN 0.549 nan 8.380 nan 0.000 0.489 475 S N 1.656 117.502 115.700 0.243 0.000 2.478 475 S HA 0.518 4.985 4.470 -0.004 0.000 0.312 475 S C -0.587 174.246 174.600 0.388 0.000 1.094 475 S CA -0.520 57.854 58.200 0.289 0.000 1.081 475 S CB 0.552 63.853 63.200 0.169 0.000 1.007 475 S HN 0.349 nan 8.310 nan 0.000 0.475 476 I N 3.533 124.384 120.570 0.469 0.000 2.411 476 I HA 0.421 4.589 4.170 -0.004 0.000 0.284 476 I C -0.930 175.400 176.117 0.355 0.000 1.012 476 I CA -0.684 60.858 61.300 0.404 0.000 1.119 476 I CB 1.494 39.728 38.000 0.390 0.000 1.261 476 I HN 0.244 nan 8.210 nan 0.000 0.448 477 V N 6.697 126.753 119.914 0.237 0.000 2.555 477 V HA 0.599 4.717 4.120 -0.004 0.000 0.302 477 V C -0.535 175.599 176.094 0.066 0.000 1.038 477 V CA -0.734 61.524 62.300 -0.070 0.000 0.887 477 V CB 1.588 33.366 31.823 -0.075 0.000 0.991 477 V HN 0.549 nan 8.190 nan 0.000 0.434 478 F N -0.294 119.668 119.950 0.021 0.000 2.599 478 F HA 0.603 5.128 4.527 -0.004 0.000 0.311 478 F C 1.114 176.934 175.800 0.033 0.000 1.076 478 F CA -0.853 57.170 58.000 0.037 0.000 0.937 478 F CB 1.138 40.153 39.000 0.025 0.000 1.282 478 F HN 0.295 nan 8.300 nan 0.000 0.460 479 T N -0.499 114.184 114.554 0.215 0.000 2.699 479 T HA -0.143 4.204 4.350 -0.004 0.000 0.268 479 T C 0.280 175.047 174.700 0.112 0.000 1.036 479 T CA 1.976 64.148 62.100 0.119 0.000 1.147 479 T CB -0.220 68.727 68.868 0.131 0.000 0.862 479 T HN 0.652 nan 8.240 nan 0.000 0.446 480 K N -0.636 119.900 120.400 0.227 0.000 2.610 480 K HA 0.405 4.722 4.320 -0.004 0.000 0.278 480 K C -2.232 174.572 176.600 0.339 0.000 0.964 480 K CA -0.774 55.639 56.287 0.212 0.000 0.859 480 K CB 1.153 33.733 32.500 0.132 0.000 1.434 480 K HN -0.084 nan 8.250 nan 0.000 0.410 481 L N 3.668 125.077 121.223 0.310 0.000 2.449 481 L HA 0.316 4.654 4.340 -0.004 0.000 0.255 481 L C -0.414 176.549 176.870 0.156 0.000 1.167 481 L CA 0.234 55.230 54.840 0.259 0.000 1.090 481 L CB 0.056 42.297 42.059 0.304 0.000 1.385 481 L HN 0.709 nan 8.230 nan 0.000 0.411 482 T N 0.437 115.039 114.554 0.080 0.000 2.897 482 T HA 0.493 4.841 4.350 -0.004 0.000 0.278 482 T C -1.809 172.770 174.700 -0.202 0.000 0.981 482 T CA -1.787 60.267 62.100 -0.077 0.000 0.973 482 T CB 1.113 69.975 68.868 -0.011 0.000 1.092 482 T HN 0.164 nan 8.240 nan 0.000 0.543 483 P HA -0.045 nan 4.420 nan 0.000 0.216 483 P C 1.225 178.460 177.300 -0.108 0.000 1.153 483 P CA 0.760 63.693 63.100 -0.279 0.000 0.858 483 P CB -0.132 31.359 31.700 -0.348 0.000 0.789 484 F N 0.191 120.019 119.950 -0.204 0.000 2.051 484 F HA -0.206 4.318 4.527 -0.004 0.000 0.296 484 F C 2.029 177.752 175.800 -0.127 0.000 1.122 484 F CA 1.538 59.444 58.000 -0.157 0.000 1.201 484 F CB -0.747 38.131 39.000 -0.203 0.000 0.978 484 F HN -0.256 nan 8.300 nan 0.000 0.472 485 I N 0.259 120.898 120.570 0.115 0.000 2.163 485 I HA -0.273 3.895 4.170 -0.004 0.000 0.243 485 I C 2.492 178.485 176.117 -0.207 0.000 1.085 485 I CA 1.244 62.513 61.300 -0.052 0.000 1.347 485 I CB -1.591 36.395 38.000 -0.023 0.000 1.044 485 I HN 0.294 nan 8.210 nan 0.000 0.408 486 L N 1.474 122.593 121.223 -0.173 0.000 2.043 486 L HA -0.131 4.207 4.340 -0.004 0.000 0.212 486 L C 2.417 179.258 176.870 -0.048 0.000 1.075 486 L CA 2.282 57.034 54.840 -0.147 0.000 0.752 486 L CB -1.246 40.748 42.059 -0.109 0.000 0.891 486 L HN 0.230 nan 8.230 nan 0.000 0.432 487 G N -1.223 107.540 108.800 -0.063 0.000 2.421 487 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.216 487 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.216 487 G C 1.612 176.526 174.900 0.024 0.000 1.171 487 G CA 0.889 46.026 45.100 0.060 0.000 0.775 487 G HN 0.645 nan 8.290 nan 0.000 0.543 488 A N 0.410 123.133 122.820 -0.162 0.000 1.933 488 A HA 0.082 4.400 4.320 -0.004 0.000 0.218 488 A C 2.462 180.037 177.584 -0.015 0.000 1.175 488 A CA 1.327 53.309 52.037 -0.091 0.000 0.628 488 A CB -0.387 18.518 19.000 -0.157 0.000 0.814 488 A HN 0.367 nan 8.150 nan 0.000 0.444 489 L N -0.753 120.436 121.223 -0.058 0.000 2.027 489 L HA -0.166 4.172 4.340 -0.004 0.000 0.206 489 L C 2.518 179.500 176.870 0.187 0.000 1.074 489 L CA 1.324 56.137 54.840 -0.045 0.000 0.745 489 L CB -0.496 41.459 42.059 -0.173 0.000 0.898 489 L HN 0.374 nan 8.230 nan 0.000 0.433 490 I N -0.104 120.690 120.570 0.374 0.000 2.179 490 I HA -0.299 3.869 4.170 -0.004 0.000 0.242 490 I C 2.785 179.224 176.117 0.536 0.000 1.088 490 I CA 1.258 62.943 61.300 0.642 0.000 1.357 490 I CB -0.450 37.878 38.000 0.546 0.000 1.051 490 I HN 0.207 nan 8.210 nan 0.000 0.409 491 A N 0.357 123.359 122.820 0.303 0.000 1.933 491 A HA -0.261 4.056 4.320 -0.004 0.000 0.218 491 A C 2.405 179.995 177.584 0.010 0.000 1.175 491 A CA 1.747 53.822 52.037 0.063 0.000 0.628 491 A CB -0.652 18.315 19.000 -0.055 0.000 0.814 491 A HN 0.472 nan 8.150 nan 0.000 0.444 492 M N -1.650 117.982 119.600 0.054 0.000 2.080 492 M HA -0.208 4.270 4.480 -0.004 0.000 0.260 492 M C 2.017 178.293 176.300 -0.040 0.000 1.068 492 M CA 1.943 57.234 55.300 -0.016 0.000 1.109 492 M CB -0.299 32.215 32.600 -0.143 0.000 1.342 492 M HN 0.569 nan 8.290 nan 0.000 0.405 493 Y N 0.395 120.688 120.300 -0.013 0.000 2.242 493 Y HA -0.199 4.349 4.550 -0.004 0.000 0.291 493 Y C 2.313 178.233 175.900 0.032 0.000 1.137 493 Y CA 1.111 59.099 58.100 -0.188 0.000 1.181 493 Y CB -0.124 37.773 38.460 -0.939 0.000 0.989 493 Y HN 0.368 nan 8.280 nan 0.000 0.527 494 E N -0.486 119.918 120.200 0.339 0.000 2.058 494 E HA -0.239 4.108 4.350 -0.004 0.000 0.194 494 E C 1.718 178.417 176.600 0.165 0.000 0.997 494 E CA 1.362 57.953 56.400 0.320 0.000 0.801 494 E CB -0.230 29.583 29.700 0.188 0.000 0.746 494 E HN 0.597 nan 8.360 nan 0.000 0.450 495 H N 0.361 119.489 119.070 0.097 0.000 2.495 495 H HA -0.001 4.553 4.556 -0.004 0.000 0.287 495 H C 1.975 177.233 175.328 -0.116 0.000 1.033 495 H CA 0.841 56.766 56.048 -0.206 0.000 1.307 495 H CB 0.025 29.289 29.762 -0.830 0.000 1.401 495 H HN 0.120 nan 8.280 nan 0.000 0.555 496 K N 1.173 121.633 120.400 0.100 0.000 2.062 496 K HA -0.067 4.251 4.320 -0.004 0.000 0.205 496 K C 2.043 178.723 176.600 0.132 0.000 1.051 496 K CA 0.778 57.128 56.287 0.105 0.000 0.941 496 K CB -0.026 32.568 32.500 0.157 0.000 0.719 496 K HN 0.131 nan 8.250 nan 0.000 0.440 497 I N 0.837 121.525 120.570 0.197 0.000 2.226 497 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 497 I C 2.272 178.515 176.117 0.210 0.000 1.100 497 I CA 1.077 62.497 61.300 0.200 0.000 1.374 497 I CB -0.290 37.869 38.000 0.266 0.000 1.057 497 I HN 0.160 nan 8.210 nan 0.000 0.413 498 F N 1.181 121.242 119.950 0.186 0.000 2.095 498 F HA -0.246 4.279 4.527 -0.004 0.000 0.298 498 F C 2.310 178.213 175.800 0.173 0.000 1.104 498 F CA 1.785 59.941 58.000 0.261 0.000 1.232 498 F CB -0.356 38.891 39.000 0.411 0.000 0.987 498 F HN -0.214 nan 8.300 nan 0.000 0.475 499 V N 0.497 120.522 119.914 0.185 0.000 2.358 499 V HA -0.296 3.821 4.120 -0.004 0.000 0.246 499 V C 2.316 178.285 176.094 -0.209 0.000 1.047 499 V CA 2.178 64.495 62.300 0.028 0.000 1.035 499 V CB -0.861 31.048 31.823 0.144 0.000 0.658 499 V HN 0.410 nan 8.190 nan 0.000 0.452 500 Q N 0.131 119.771 119.800 -0.267 0.000 2.084 500 Q HA -0.148 4.190 4.340 -0.004 0.000 0.202 500 Q C 2.411 178.075 176.000 -0.560 0.000 0.978 500 Q CA 1.698 57.103 55.803 -0.663 0.000 0.844 500 Q CB -0.560 27.735 28.738 -0.738 0.000 0.898 500 Q HN 0.724 nan 8.270 nan 0.000 0.426 501 G N 0.350 109.037 108.800 -0.188 0.000 2.440 501 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.218 501 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.218 501 G C 1.515 176.363 174.900 -0.088 0.000 1.154 501 G CA 1.034 46.130 45.100 -0.008 0.000 0.767 501 G HN 0.221 nan 8.290 nan 0.000 0.552 502 V N 0.572 120.323 119.914 -0.273 0.000 2.295 502 V HA -0.165 3.953 4.120 -0.004 0.000 0.246 502 V C 3.018 179.024 176.094 -0.147 0.000 1.049 502 V CA 1.462 63.624 62.300 -0.230 0.000 1.024 502 V CB -0.552 31.077 31.823 -0.323 0.000 0.648 502 V HN 0.240 nan 8.190 nan 0.000 0.447 503 V N -1.443 118.333 119.914 -0.230 0.000 2.407 503 V HA -0.229 3.888 4.120 -0.004 0.000 0.248 503 V C 2.114 178.102 176.094 -0.176 0.000 1.055 503 V CA 1.716 63.865 62.300 -0.251 0.000 1.049 503 V CB -0.620 30.968 31.823 -0.392 0.000 0.662 503 V HN 0.657 nan 8.190 nan 0.000 0.455 504 W N -0.745 120.492 121.300 -0.105 0.000 3.139 504 W HA 0.207 4.864 4.660 -0.004 0.000 0.260 504 W C 1.303 177.819 176.519 -0.005 0.000 1.312 504 W CA 0.420 57.721 57.345 -0.073 0.000 1.606 504 W CB -0.726 28.759 29.460 0.041 0.000 1.118 504 W HN 0.463 nan 8.180 nan 0.000 0.675 505 D N 0.353 120.843 120.400 0.150 0.000 2.870 505 D HA -0.213 4.424 4.640 -0.004 0.000 0.228 505 D C -0.007 176.362 176.300 0.116 0.000 1.147 505 D CA 1.012 55.071 54.000 0.100 0.000 0.757 505 D CB -1.358 39.489 40.800 0.079 0.000 1.091 505 D HN 0.274 nan 8.370 nan 0.000 0.429 506 I N -3.520 117.139 120.570 0.149 0.000 3.205 506 I HA 0.442 4.610 4.170 -0.004 0.000 0.310 506 I C 0.381 176.555 176.117 0.095 0.000 1.089 506 I CA -0.955 60.414 61.300 0.114 0.000 1.023 506 I CB 1.437 39.512 38.000 0.125 0.000 1.269 506 I HN 0.004 nan 8.210 nan 0.000 0.512 507 N N 1.025 119.783 118.700 0.096 0.000 2.546 507 N HA 0.211 4.949 4.740 -0.004 0.000 0.238 507 N C -0.136 175.382 175.510 0.014 0.000 0.984 507 N CA -0.345 52.777 53.050 0.121 0.000 0.935 507 N CB 1.047 39.645 38.487 0.185 0.000 1.122 507 N HN 0.665 nan 8.380 nan 0.000 0.510 508 S N 2.743 118.308 115.700 -0.224 0.000 2.603 508 S HA 0.048 4.515 4.470 -0.004 0.000 0.229 508 S C 0.326 174.481 174.600 -0.742 0.000 0.972 508 S CA 0.430 58.282 58.200 -0.580 0.000 0.935 508 S CB -0.133 62.514 63.200 -0.923 0.000 0.769 508 S HN 0.597 nan 8.310 nan 0.000 0.536 509 F N 0.957 121.017 119.950 0.184 0.000 2.706 509 F HA 0.265 4.790 4.527 -0.004 0.000 0.313 509 F C 0.625 176.494 175.800 0.115 0.000 1.096 509 F CA -0.919 57.190 58.000 0.182 0.000 1.219 509 F CB 0.267 39.372 39.000 0.175 0.000 1.051 509 F HN 0.086 nan 8.300 nan 0.000 0.568 510 D N -0.203 120.288 120.400 0.151 0.000 2.549 510 D HA 0.349 4.986 4.640 -0.004 0.000 0.270 510 D C -0.084 176.157 176.300 -0.098 0.000 1.181 510 D CA -0.563 53.417 54.000 -0.034 0.000 1.070 510 D CB 0.493 41.273 40.800 -0.034 0.000 1.154 510 D HN 0.037 nan 8.370 nan 0.000 0.602 511 Q N -0.841 118.777 119.800 -0.304 0.000 3.693 511 Q HA 0.102 4.440 4.340 -0.004 0.000 0.226 511 Q C -0.977 174.918 176.000 -0.175 0.000 0.757 511 Q CA -0.521 55.188 55.803 -0.157 0.000 0.891 511 Q CB -1.316 27.361 28.738 -0.101 0.000 1.561 511 Q HN 0.744 nan 8.270 nan 0.000 0.390 512 W N 0.837 122.172 121.300 0.058 0.000 2.699 512 W HA 0.165 4.823 4.660 -0.004 0.000 0.249 512 W C 1.909 178.457 176.519 0.048 0.000 1.280 512 W CA 0.922 58.299 57.345 0.053 0.000 1.345 512 W CB 0.270 29.762 29.460 0.054 0.000 1.128 512 W HN 0.622 nan 8.180 nan 0.000 0.642 513 G N 0.490 109.417 108.800 0.213 0.000 2.625 513 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.214 513 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.214 513 G C 1.361 176.313 174.900 0.087 0.000 1.132 513 G CA 1.210 46.395 45.100 0.140 0.000 0.782 513 G HN 0.310 nan 8.290 nan 0.000 0.538 514 V N -2.626 117.329 119.914 0.070 0.000 3.406 514 V HA 0.242 4.360 4.120 -0.004 0.000 0.263 514 V C 1.957 178.085 176.094 0.058 0.000 1.172 514 V CA 1.406 63.730 62.300 0.040 0.000 1.140 514 V CB 0.079 31.906 31.823 0.006 0.000 0.784 514 V HN 0.324 nan 8.190 nan 0.000 0.467 515 E N 0.279 120.540 120.200 0.101 0.000 2.077 515 E HA -0.190 4.157 4.350 -0.004 0.000 0.193 515 E C 2.010 178.660 176.600 0.082 0.000 0.989 515 E CA 1.693 58.160 56.400 0.110 0.000 0.800 515 E CB -0.168 29.643 29.700 0.185 0.000 0.746 515 E HN 0.566 nan 8.360 nan 0.000 0.452 516 L N 0.268 121.537 121.223 0.077 0.000 2.017 516 L HA -0.071 4.266 4.340 -0.004 0.000 0.208 516 L C 2.149 179.045 176.870 0.044 0.000 1.073 516 L CA 2.394 57.268 54.840 0.057 0.000 0.745 516 L CB -1.077 41.012 42.059 0.050 0.000 0.894 516 L HN 0.167 nan 8.230 nan 0.000 0.432 517 G N -0.795 108.027 108.800 0.036 0.000 2.440 517 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.218 517 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.218 517 G C 1.701 176.616 174.900 0.026 0.000 1.154 517 G CA 0.957 46.072 45.100 0.024 0.000 0.767 517 G HN 0.432 nan 8.290 nan 0.000 0.552 518 K N 0.547 120.964 120.400 0.030 0.000 2.057 518 K HA -0.133 4.184 4.320 -0.004 0.000 0.207 518 K C 2.825 179.445 176.600 0.034 0.000 1.049 518 K CA 1.575 57.879 56.287 0.028 0.000 0.931 518 K CB -0.216 32.301 32.500 0.028 0.000 0.714 518 K HN 0.641 nan 8.250 nan 0.000 0.440 519 Q N 0.872 120.697 119.800 0.041 0.000 2.119 519 Q HA -0.105 4.232 4.340 -0.004 0.000 0.201 519 Q C 2.057 178.085 176.000 0.045 0.000 0.972 519 Q CA 1.103 56.931 55.803 0.043 0.000 0.847 519 Q CB -0.348 28.417 28.738 0.046 0.000 0.903 519 Q HN 0.245 nan 8.270 nan 0.000 0.433 520 L N 0.653 121.905 121.223 0.048 0.000 2.093 520 L HA -0.094 4.244 4.340 -0.004 0.000 0.208 520 L C 2.659 179.564 176.870 0.058 0.000 1.085 520 L CA 1.000 55.877 54.840 0.062 0.000 0.755 520 L CB -0.680 41.413 42.059 0.057 0.000 0.904 520 L HN 0.397 nan 8.230 nan 0.000 0.435 521 A N -0.495 122.347 122.820 0.037 0.000 1.969 521 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 521 A C 2.314 179.918 177.584 0.032 0.000 1.169 521 A CA 1.179 53.232 52.037 0.027 0.000 0.635 521 A CB -0.225 18.785 19.000 0.016 0.000 0.810 521 A HN 0.173 nan 8.150 nan 0.000 0.445 522 K N -0.017 120.404 120.400 0.035 0.000 2.097 522 K HA -0.088 4.229 4.320 -0.004 0.000 0.205 522 K C 1.766 178.391 176.600 0.042 0.000 1.050 522 K CA 1.024 57.331 56.287 0.033 0.000 0.938 522 K CB -0.141 32.377 32.500 0.030 0.000 0.718 522 K HN 0.307 nan 8.250 nan 0.000 0.442 523 K N 0.837 121.272 120.400 0.058 0.000 2.057 523 K HA -0.022 4.295 4.320 -0.004 0.000 0.206 523 K C 2.266 178.924 176.600 0.096 0.000 1.050 523 K CA 0.898 57.229 56.287 0.074 0.000 0.935 523 K CB -0.425 32.130 32.500 0.092 0.000 0.715 523 K HN 0.168 nan 8.250 nan 0.000 0.439 524 I N 1.219 121.849 120.570 0.099 0.000 2.252 524 I HA -0.240 3.928 4.170 -0.004 0.000 0.245 524 I C 2.268 178.413 176.117 0.047 0.000 1.102 524 I CA 1.000 62.346 61.300 0.076 0.000 1.385 524 I CB -0.208 37.799 38.000 0.012 0.000 1.064 524 I HN 0.241 nan 8.210 nan 0.000 0.414 525 E N 0.893 121.114 120.200 0.035 0.000 2.082 525 E HA -0.260 4.087 4.350 -0.004 0.000 0.215 525 E C -0.615 176.000 176.600 0.025 0.000 1.048 525 E CA 2.273 58.687 56.400 0.025 0.000 0.869 525 E CB -1.045 28.667 29.700 0.021 0.000 0.773 525 E HN 0.440 nan 8.360 nan 0.000 0.466 526 P HA -0.122 nan 4.420 nan 0.000 0.221 526 P C 0.458 177.776 177.300 0.030 0.000 1.150 526 P CA 1.245 64.360 63.100 0.026 0.000 0.800 526 P CB 0.032 31.747 31.700 0.025 0.000 0.787 527 E N -0.473 119.754 120.200 0.044 0.000 2.268 527 E HA -0.098 4.250 4.350 -0.004 0.000 0.195 527 E C 1.720 178.342 176.600 0.036 0.000 0.995 527 E CA 0.476 56.907 56.400 0.052 0.000 0.836 527 E CB -0.426 29.331 29.700 0.095 0.000 0.763 527 E HN 0.149 nan 8.360 nan 0.000 0.491 528 L N 1.230 122.469 121.223 0.026 0.000 2.217 528 L HA -0.055 4.282 4.340 -0.004 0.000 0.211 528 L C 0.534 177.411 176.870 0.012 0.000 1.107 528 L CA 1.221 56.070 54.840 0.016 0.000 0.783 528 L CB -0.356 41.710 42.059 0.011 0.000 0.919 528 L HN -0.024 nan 8.230 nan 0.000 0.442 529 D N 0.419 120.827 120.400 0.013 0.000 2.382 529 D HA 0.440 5.077 4.640 -0.004 0.000 0.245 529 D C 0.796 177.101 176.300 0.008 0.000 1.120 529 D CA 1.082 55.087 54.000 0.008 0.000 0.890 529 D CB 0.977 41.782 40.800 0.009 0.000 1.201 529 D HN 0.217 nan 8.370 nan 0.000 0.433 530 G N 0.729 109.531 108.800 0.003 0.000 2.663 530 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.686 530 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.686 530 G C 0.608 175.508 174.900 0.000 0.000 1.288 530 G CA 0.063 45.165 45.100 0.003 0.000 0.836 530 G HN 0.459 nan 8.290 nan 0.000 0.584 531 S N -1.381 114.318 115.700 -0.001 0.000 2.483 531 S HA 0.381 4.849 4.470 -0.004 0.000 0.221 531 S C 1.480 176.079 174.600 -0.001 0.000 1.030 531 S CA 1.216 59.414 58.200 -0.005 0.000 0.925 531 S CB -0.150 63.046 63.200 -0.006 0.000 0.795 531 S HN 2.227 nan 8.310 nan 0.000 0.511 532 S N 3.592 119.295 115.700 0.004 0.000 2.585 532 S HA 0.478 4.945 4.470 -0.004 0.000 0.273 532 S C -2.462 172.147 174.600 0.014 0.000 1.339 532 S CA -1.236 56.968 58.200 0.008 0.000 1.028 532 S CB 0.011 63.217 63.200 0.009 0.000 0.906 532 S HN 0.349 nan 8.310 nan 0.000 0.528 533 P HA 0.274 nan 4.420 nan 0.000 0.274 533 P C -0.940 176.382 177.300 0.036 0.000 1.231 533 P CA -0.514 62.602 63.100 0.026 0.000 0.790 533 P CB 0.712 32.427 31.700 0.024 0.000 0.951 534 V N 2.595 122.538 119.914 0.050 0.000 2.427 534 V HA 0.303 4.421 4.120 -0.004 0.000 0.286 534 V C 1.373 177.516 176.094 0.082 0.000 1.034 534 V CA 0.203 62.549 62.300 0.075 0.000 0.893 534 V CB 1.137 33.023 31.823 0.104 0.000 0.982 534 V HN 0.840 nan 8.190 nan 0.000 0.452 535 T N -1.697 112.902 114.554 0.074 0.000 3.209 535 T HA 0.021 4.369 4.350 -0.004 0.000 0.295 535 T C 1.207 175.936 174.700 0.048 0.000 0.977 535 T CA 0.429 62.564 62.100 0.059 0.000 0.922 535 T CB 0.163 69.050 68.868 0.032 0.000 1.152 535 T HN 0.636 nan 8.240 nan 0.000 0.527 536 S N 0.271 115.998 115.700 0.046 0.000 2.593 536 S HA 0.187 4.654 4.470 -0.004 0.000 0.217 536 S C 0.673 175.159 174.600 -0.190 0.000 0.966 536 S CA -0.418 57.733 58.200 -0.083 0.000 0.914 536 S CB -0.509 62.595 63.200 -0.160 0.000 0.776 536 S HN 0.699 nan 8.310 nan 0.000 0.523 537 H N 1.488 120.562 119.070 0.006 0.000 3.315 537 H HA 0.367 4.921 4.556 -0.004 0.000 0.280 537 H C -0.661 174.669 175.328 0.003 0.000 1.664 537 H CA -0.510 55.541 56.048 0.004 0.000 1.531 537 H CB 0.013 29.779 29.762 0.005 0.000 1.673 537 H HN 0.399 nan 8.280 nan 0.000 0.857 538 D N -0.611 119.891 120.400 0.170 0.000 2.357 538 D HA -0.017 4.620 4.640 -0.004 0.000 0.242 538 D C 1.182 177.522 176.300 0.066 0.000 1.153 538 D CA 0.061 54.109 54.000 0.080 0.000 0.918 538 D CB 0.860 41.693 40.800 0.055 0.000 1.181 538 D HN 0.443 nan 8.370 nan 0.000 0.435 539 S N 0.796 116.519 115.700 0.038 0.000 2.383 539 S HA -0.299 4.168 4.470 -0.004 0.000 0.229 539 S C 1.946 176.555 174.600 0.016 0.000 1.030 539 S CA 1.087 59.304 58.200 0.028 0.000 1.002 539 S CB -0.773 62.437 63.200 0.016 0.000 0.829 539 S HN 0.537 nan 8.310 nan 0.000 0.467 540 S N 1.630 117.333 115.700 0.004 0.000 2.344 540 S HA -0.140 4.328 4.470 -0.004 0.000 0.217 540 S C 2.046 176.631 174.600 -0.025 0.000 1.033 540 S CA 1.990 60.181 58.200 -0.015 0.000 1.017 540 S CB -1.418 61.768 63.200 -0.022 0.000 0.941 540 S HN 0.666 nan 8.310 nan 0.000 0.430 541 T N 3.022 117.555 114.554 -0.035 0.000 2.685 541 T HA -0.143 4.205 4.350 -0.004 0.000 0.268 541 T C 1.751 176.397 174.700 -0.090 0.000 1.034 541 T CA 1.778 63.817 62.100 -0.101 0.000 1.149 541 T CB -0.757 68.005 68.868 -0.176 0.000 0.860 541 T HN 0.414 nan 8.240 nan 0.000 0.449 542 N N 0.825 119.519 118.700 -0.009 0.000 2.084 542 N HA -0.046 4.692 4.740 -0.004 0.000 0.190 542 N C 2.210 177.735 175.510 0.026 0.000 1.030 542 N CA 1.461 54.531 53.050 0.032 0.000 0.849 542 N CB -0.953 37.576 38.487 0.070 0.000 1.012 542 N HN 0.512 nan 8.380 nan 0.000 0.423 543 G N 1.210 110.024 108.800 0.022 0.000 2.402 543 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.216 543 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.216 543 G C 1.713 176.646 174.900 0.055 0.000 1.162 543 G CA 0.310 45.431 45.100 0.036 0.000 0.777 543 G HN 0.217 nan 8.290 nan 0.000 0.539 544 L N -0.009 121.224 121.223 0.017 0.000 2.046 544 L HA -0.024 4.314 4.340 -0.004 0.000 0.208 544 L C 2.834 179.753 176.870 0.082 0.000 1.077 544 L CA 0.733 55.592 54.840 0.030 0.000 0.747 544 L CB -0.336 41.710 42.059 -0.022 0.000 0.896 544 L HN 0.191 nan 8.230 nan 0.000 0.432 545 I N -0.095 120.494 120.570 0.031 0.000 2.252 545 I HA -0.270 3.898 4.170 -0.004 0.000 0.245 545 I C 2.157 178.307 176.117 0.055 0.000 1.102 545 I CA 1.049 62.364 61.300 0.026 0.000 1.385 545 I CB -0.340 37.651 38.000 -0.014 0.000 1.064 545 I HN 0.342 nan 8.210 nan 0.000 0.414 546 N N 0.560 119.300 118.700 0.067 0.000 2.244 546 N HA -0.196 4.542 4.740 -0.004 0.000 0.183 546 N C 1.728 177.289 175.510 0.086 0.000 1.016 546 N CA 1.233 54.321 53.050 0.064 0.000 0.866 546 N CB -0.403 38.121 38.487 0.062 0.000 0.980 546 N HN 0.313 nan 8.380 nan 0.000 0.430 547 F N 1.350 121.294 119.950 -0.010 0.000 2.259 547 F HA 0.083 4.608 4.527 -0.003 0.000 0.298 547 F C 1.998 177.793 175.800 -0.009 0.000 1.088 547 F CA 0.649 58.643 58.000 -0.009 0.000 1.358 547 F CB -0.057 38.936 39.000 -0.011 0.000 1.040 547 F HN -0.117 nan 8.300 nan 0.000 0.505 548 I N 0.452 121.082 120.570 0.101 0.000 2.252 548 I HA -0.285 3.882 4.170 -0.004 0.000 0.245 548 I C 2.229 178.303 176.117 -0.072 0.000 1.102 548 I CA 1.337 62.644 61.300 0.012 0.000 1.385 548 I CB -0.415 37.621 38.000 0.061 0.000 1.064 548 I HN 0.045 nan 8.210 nan 0.000 0.414 549 K N 0.262 120.634 120.400 -0.047 0.000 2.057 549 K HA -0.244 4.073 4.320 -0.004 0.000 0.206 549 K C 2.128 178.672 176.600 -0.093 0.000 1.050 549 K CA 1.331 57.587 56.287 -0.052 0.000 0.935 549 K CB -0.275 32.211 32.500 -0.023 0.000 0.715 549 K HN 0.393 nan 8.250 nan 0.000 0.439 550 Q N 0.849 120.567 119.800 -0.136 0.000 2.050 550 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 550 Q C 1.783 177.649 176.000 -0.223 0.000 0.980 550 Q CA 1.334 57.037 55.803 -0.168 0.000 0.840 550 Q CB 0.225 28.851 28.738 -0.187 0.000 0.898 550 Q HN 0.222 nan 8.270 nan 0.000 0.424 551 Q N 0.110 119.699 119.800 -0.353 0.000 2.425 551 Q HA -0.043 4.295 4.340 -0.004 0.000 0.204 551 Q C 1.777 177.670 176.000 -0.178 0.000 0.933 551 Q CA 0.713 56.316 55.803 -0.333 0.000 0.939 551 Q CB 0.237 28.630 28.738 -0.575 0.000 1.044 551 Q HN 0.531 nan 8.270 nan 0.000 0.513 552 R N -0.091 120.330 120.500 -0.130 0.000 2.193 552 R HA 0.022 4.360 4.340 -0.004 0.000 0.213 552 R C 1.286 177.551 176.300 -0.059 0.000 1.055 552 R CA 0.803 56.859 56.100 -0.073 0.000 0.995 552 R CB 0.036 30.306 30.300 -0.050 0.000 0.893 552 R HN -0.008 nan 8.270 nan 0.000 0.459 553 E N 1.637 121.795 120.200 -0.069 0.000 2.170 553 E HA 0.085 4.432 4.350 -0.004 0.000 0.191 553 E C 0.627 177.198 176.600 -0.048 0.000 0.981 553 E CA 0.665 57.035 56.400 -0.051 0.000 0.830 553 E CB -0.065 29.604 29.700 -0.051 0.000 0.775 553 E HN 0.426 nan 8.360 nan 0.000 0.470 554 A N 2.770 125.551 122.820 -0.064 0.000 2.567 554 A HA -0.028 4.290 4.320 -0.004 0.000 0.240 554 A C 0.242 177.805 177.584 -0.035 0.000 1.053 554 A CA 0.400 52.404 52.037 -0.054 0.000 0.755 554 A CB 0.111 19.068 19.000 -0.072 0.000 0.978 554 A HN -0.129 nan 8.150 nan 0.000 0.507 555 K N 2.600 122.985 120.400 -0.025 0.000 2.263 555 K HA 0.489 4.807 4.320 -0.004 0.000 0.272 555 K C -0.574 176.019 176.600 -0.012 0.000 1.033 555 K CA -0.051 56.226 56.287 -0.016 0.000 0.884 555 K CB 1.648 34.141 32.500 -0.012 0.000 1.107 555 K HN 0.730 nan 8.250 nan 0.000 0.460 556 I N 0.557 121.122 120.570 -0.008 0.000 2.797 556 I HA 0.315 4.483 4.170 -0.004 0.000 0.307 556 I C -0.680 175.438 176.117 0.000 0.000 1.033 556 I CA -0.585 60.713 61.300 -0.004 0.000 1.071 556 I CB 2.286 40.285 38.000 -0.002 0.000 1.255 556 I HN 0.612 nan 8.210 nan 0.000 0.445 557 Q N 0.000 119.802 119.800 0.003 0.000 2.315 557 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 557 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 557 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 557 Q HN 0.000 nan 8.270 nan 0.000 0.481