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 3hgv_1_A DATA FIRST_RESID 2 DATA SEQUENCE KDYSLEIDAV XKAAQINDTN NFVQALXRWH FSKETGSPFW LGXREQLNFD DATA SEQUENCE PIKDVKTIND LRQFSDISHC LRQEPVANLV PQGLPADSHP QVYESGGTTG DATA SEQUENCE APKYVVAYDA WIEALISWRX SXXXXXXXRP SGNTLAAIPT GPHIVGAINK DATA SEQUENCE ERALRLGGXF FSIDIDPRWV KRSLSEGDTA TVRKYTHHLV DQVQNTLXNQ DATA SEQUENCE DIRFLVTTPP VLRELLKRPE VVLQXKQSLA QITLGGTELN LDEIKFIASE DATA SEQUENCE ILPDCEFSAS YGSTSALGVS RSLLITSESQ QVIYDSFSPF ITYDVVDSIT DATA SEQUENCE AQTVEYGERG NVIVTHLSPW AFYPRVAERD TAIRLPGVSG FAGDRLADIE DATA SEQUENCE PLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.389 176.600 -0.352 0.000 0.988 2 K CA 0.000 56.151 56.287 -0.226 0.000 0.838 2 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 3 D N -0.449 119.688 120.400 -0.438 0.000 2.177 3 D HA 0.233 4.873 4.640 -0.000 0.000 0.247 3 D C -0.504 175.458 176.300 -0.563 0.000 1.063 3 D CA -0.270 53.552 54.000 -0.297 0.000 0.867 3 D CB 0.686 41.406 40.800 -0.133 0.000 1.168 3 D HN 0.031 nan 8.370 nan 0.000 0.445 4 Y N 1.784 122.131 120.300 0.078 0.000 2.719 4 Y HA 0.225 4.775 4.550 -0.000 0.000 0.251 4 Y C 1.822 177.755 175.900 0.056 0.000 1.159 4 Y CA -0.394 57.779 58.100 0.123 0.000 1.166 4 Y CB 0.407 39.045 38.460 0.296 0.000 1.219 4 Y HN 0.355 nan 8.280 nan 0.000 0.551 5 S N 0.237 115.993 115.700 0.094 0.000 2.402 5 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 5 S C 1.933 176.541 174.600 0.013 0.000 1.030 5 S CA 1.534 59.758 58.200 0.041 0.000 1.003 5 S CB -0.149 63.069 63.200 0.028 0.000 0.813 5 S HN 0.500 nan 8.310 nan 0.000 0.477 6 L N 0.548 121.784 121.223 0.021 0.000 2.102 6 L HA -0.008 4.332 4.340 -0.000 0.000 0.202 6 L C 2.483 179.351 176.870 -0.003 0.000 1.076 6 L CA 0.941 55.786 54.840 0.008 0.000 0.761 6 L CB -0.538 41.527 42.059 0.010 0.000 0.921 6 L HN 0.156 nan 8.230 nan 0.000 0.444 7 E N 0.688 120.911 120.200 0.038 0.000 2.097 7 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 7 E C 2.095 178.570 176.600 -0.208 0.000 1.000 7 E CA 1.459 57.858 56.400 -0.003 0.000 0.804 7 E CB -0.258 29.558 29.700 0.194 0.000 0.740 7 E HN 0.406 nan 8.360 nan 0.000 0.454 8 I N 0.448 120.852 120.570 -0.277 0.000 2.202 8 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 8 I C 2.133 178.099 176.117 -0.252 0.000 1.091 8 I CA 1.458 62.475 61.300 -0.471 0.000 1.368 8 I CB -0.182 37.548 38.000 -0.450 0.000 1.058 8 I HN 0.096 nan 8.210 nan 0.000 0.410 9 D N 0.967 121.298 120.400 -0.116 0.000 2.149 9 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 9 D C 2.169 178.454 176.300 -0.025 0.000 0.990 9 D CA 1.422 55.402 54.000 -0.033 0.000 0.839 9 D CB 0.113 40.912 40.800 -0.001 0.000 0.948 9 D HN 0.314 nan 8.370 nan 0.000 0.460 10 A N 0.079 122.867 122.820 -0.053 0.000 1.902 10 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 10 A C 1.465 179.026 177.584 -0.039 0.000 1.181 10 A CA 0.809 52.824 52.037 -0.037 0.000 0.623 10 A CB -0.710 18.264 19.000 -0.043 0.000 0.818 10 A HN 0.177 nan 8.150 nan 0.000 0.443 14 A N 1.524 124.377 122.820 0.056 0.000 1.978 14 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 14 A C 2.137 179.686 177.584 -0.058 0.000 1.170 14 A CA 2.207 54.264 52.037 0.032 0.000 0.636 14 A CB -0.552 18.494 19.000 0.076 0.000 0.810 14 A HN 0.463 nan 8.150 nan 0.000 0.448 15 A N -0.981 121.791 122.820 -0.080 0.000 1.872 15 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 15 A C 2.152 179.632 177.584 -0.173 0.000 1.187 15 A CA 1.571 53.351 52.037 -0.429 0.000 0.614 15 A CB -0.665 17.934 19.000 -0.668 0.000 0.826 15 A HN 0.608 nan 8.150 nan 0.000 0.442 16 Q N 0.039 119.858 119.800 0.031 0.000 2.156 16 Q HA -0.217 4.123 4.340 -0.000 0.000 0.211 16 Q C 1.645 177.649 176.000 0.005 0.000 0.995 16 Q CA 2.321 58.176 55.803 0.087 0.000 0.877 16 Q CB -0.368 28.442 28.738 0.121 0.000 0.920 16 Q HN 0.866 nan 8.270 nan 0.000 0.416 17 I N -3.478 117.062 120.570 -0.051 0.000 3.904 17 I HA 0.185 4.355 4.170 -0.000 0.000 0.333 17 I C -0.446 175.575 176.117 -0.161 0.000 1.361 17 I CA -0.249 61.005 61.300 -0.076 0.000 1.116 17 I CB 0.202 38.177 38.000 -0.041 0.000 1.028 17 I HN 0.080 nan 8.210 nan 0.000 0.398 18 N N 2.626 121.167 118.700 -0.266 0.000 2.721 18 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 18 N C -0.120 175.243 175.510 -0.245 0.000 1.072 18 N CA 1.279 54.105 53.050 -0.374 0.000 0.710 18 N CB -1.430 36.739 38.487 -0.530 0.000 0.993 18 N HN 0.634 nan 8.380 nan 0.000 0.547 19 D N 0.573 120.871 120.400 -0.171 0.000 2.608 19 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 19 D C 1.608 177.857 176.300 -0.084 0.000 1.123 19 D CA 0.353 54.292 54.000 -0.101 0.000 1.030 19 D CB 0.069 40.836 40.800 -0.054 0.000 1.093 19 D HN 0.389 nan 8.370 nan 0.000 0.497 20 T N 0.453 114.932 114.554 -0.125 0.000 2.867 20 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 20 T C 1.557 176.268 174.700 0.018 0.000 1.057 20 T CA 0.791 62.830 62.100 -0.102 0.000 1.136 20 T CB 0.005 68.772 68.868 -0.167 0.000 0.874 20 T HN 0.055 nan 8.240 nan 0.000 0.466 21 N N 2.226 120.922 118.700 -0.006 0.000 2.084 21 N HA -0.025 4.715 4.740 -0.000 0.000 0.190 21 N C 1.861 177.377 175.510 0.011 0.000 1.030 21 N CA 1.326 54.379 53.050 0.005 0.000 0.849 21 N CB -0.526 37.956 38.487 -0.009 0.000 1.012 21 N HN 0.443 nan 8.380 nan 0.000 0.423 22 N N -0.038 118.668 118.700 0.010 0.000 2.331 22 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 22 N C 1.526 177.038 175.510 0.004 0.000 1.019 22 N CA 0.278 53.328 53.050 -0.000 0.000 0.881 22 N CB -0.344 38.140 38.487 -0.005 0.000 0.972 22 N HN 0.250 nan 8.380 nan 0.000 0.435 23 F N 1.944 121.809 119.950 -0.142 0.000 2.075 23 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 23 F C 2.109 177.798 175.800 -0.186 0.000 1.113 23 F CA 1.094 58.978 58.000 -0.192 0.000 1.218 23 F CB -0.438 38.405 39.000 -0.263 0.000 0.984 23 F HN -0.238 nan 8.300 nan 0.000 0.472 24 V N 0.688 120.591 119.914 -0.019 0.000 2.287 24 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 24 V C 2.345 178.332 176.094 -0.178 0.000 1.053 24 V CA 2.426 64.641 62.300 -0.143 0.000 1.027 24 V CB -1.010 30.808 31.823 -0.008 0.000 0.646 24 V HN 0.425 nan 8.190 nan 0.000 0.447 25 Q N -0.277 119.462 119.800 -0.101 0.000 2.124 25 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 25 Q C 2.400 178.343 176.000 -0.094 0.000 0.977 25 Q CA 1.689 57.447 55.803 -0.075 0.000 0.850 25 Q CB -0.437 28.277 28.738 -0.040 0.000 0.901 25 Q HN 0.681 nan 8.270 nan 0.000 0.429 26 A N 0.603 123.342 122.820 -0.135 0.000 1.933 26 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 26 A C 1.204 178.686 177.584 -0.170 0.000 1.175 26 A CA 0.765 52.718 52.037 -0.141 0.000 0.628 26 A CB -0.481 18.413 19.000 -0.177 0.000 0.814 26 A HN 0.211 nan 8.150 nan 0.000 0.444 30 W N 2.912 124.065 121.300 -0.244 0.000 2.315 30 W HA -0.222 4.438 4.660 -0.000 0.000 0.323 30 W C 1.357 177.600 176.519 -0.461 0.000 1.233 30 W CA 2.304 59.409 57.345 -0.401 0.000 1.267 30 W CB -0.298 28.837 29.460 -0.542 0.000 1.160 30 W HN 0.238 nan 8.180 nan 0.000 0.474 31 H N -1.882 117.043 119.070 -0.243 0.000 2.495 31 H HA -0.051 4.505 4.556 -0.000 0.000 0.287 31 H C 1.264 176.175 175.328 -0.696 0.000 1.033 31 H CA 1.773 57.513 56.048 -0.515 0.000 1.307 31 H CB -0.356 29.004 29.762 -0.670 0.000 1.401 31 H HN 0.024 nan 8.280 nan 0.000 0.555 32 F N -0.512 119.395 119.950 -0.073 0.000 2.682 32 F HA 0.160 4.687 4.527 -0.000 0.000 0.308 32 F C 0.860 176.599 175.800 -0.101 0.000 1.093 32 F CA -0.339 57.633 58.000 -0.045 0.000 1.244 32 F CB 0.595 39.584 39.000 -0.019 0.000 1.052 32 F HN -0.100 nan 8.300 nan 0.000 0.573 33 S N 0.082 115.724 115.700 -0.096 0.000 2.537 33 S HA 0.206 4.676 4.470 -0.000 0.000 0.275 33 S C 1.131 175.618 174.600 -0.188 0.000 1.272 33 S CA -0.580 57.538 58.200 -0.136 0.000 1.050 33 S CB 1.431 64.518 63.200 -0.188 0.000 0.961 33 S HN 0.264 nan 8.310 nan 0.000 0.496 34 K N 2.171 122.501 120.400 -0.117 0.000 2.211 34 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 34 K C 1.580 178.086 176.600 -0.157 0.000 1.047 34 K CA 1.738 57.960 56.287 -0.109 0.000 0.935 34 K CB -0.035 32.429 32.500 -0.060 0.000 0.728 34 K HN 0.678 nan 8.250 nan 0.000 0.452 35 E N -1.144 118.937 120.200 -0.199 0.000 2.112 35 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 35 E C 1.777 178.105 176.600 -0.454 0.000 0.979 35 E CA 1.661 57.923 56.400 -0.230 0.000 0.814 35 E CB 0.138 29.742 29.700 -0.161 0.000 0.762 35 E HN 0.459 nan 8.360 nan 0.000 0.460 36 T N -3.491 110.657 114.554 -0.676 0.000 2.964 36 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 36 T C 1.243 175.300 174.700 -1.071 0.000 0.982 36 T CA 0.059 61.463 62.100 -1.160 0.000 0.959 36 T CB -0.145 67.604 68.868 -1.866 0.000 1.141 36 T HN 0.111 nan 8.240 nan 0.000 0.494 37 G N 2.310 110.670 108.800 -0.733 0.000 2.664 37 G HA2 0.404 4.364 3.960 -0.000 0.000 0.242 37 G HA3 0.404 4.364 3.960 -0.000 0.000 0.242 37 G C 0.124 174.859 174.900 -0.274 0.000 1.225 37 G CA -0.005 44.788 45.100 -0.511 0.000 0.849 37 G HN 0.705 nan 8.290 nan 0.000 0.581 38 S N 1.203 116.856 115.700 -0.079 0.000 2.565 38 S HA 0.324 4.794 4.470 -0.000 0.000 0.274 38 S C -1.542 173.088 174.600 0.050 0.000 1.309 38 S CA -1.014 57.215 58.200 0.049 0.000 1.043 38 S CB 2.013 65.340 63.200 0.212 0.000 0.939 38 S HN 0.261 nan 8.310 nan 0.000 0.504 39 P HA -0.142 nan 4.420 nan 0.000 0.216 39 P C 1.163 178.496 177.300 0.056 0.000 1.154 39 P CA 0.954 64.077 63.100 0.038 0.000 0.865 39 P CB -0.094 31.629 31.700 0.038 0.000 0.789 40 F N -1.241 118.661 119.950 -0.081 0.000 2.069 40 F HA -0.176 4.351 4.527 0.000 0.000 0.298 40 F C 1.940 177.602 175.800 -0.230 0.000 1.113 40 F CA 1.546 59.430 58.000 -0.193 0.000 1.214 40 F CB -1.103 37.717 39.000 -0.299 0.000 0.978 40 F HN -0.103 nan 8.300 nan 0.000 0.474 41 W N -0.564 120.633 121.300 -0.172 0.000 2.476 41 W HA -0.085 4.575 4.660 -0.000 0.000 0.281 41 W C 2.105 178.525 176.519 -0.165 0.000 1.230 41 W CA -0.049 57.113 57.345 -0.306 0.000 1.287 41 W CB -0.415 28.776 29.460 -0.448 0.000 1.108 41 W HN -0.012 nan 8.180 nan 0.000 0.567 42 L N 0.250 121.512 121.223 0.066 0.000 2.012 42 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 42 L C 1.920 178.817 176.870 0.045 0.000 1.073 42 L CA 1.762 56.642 54.840 0.067 0.000 0.748 42 L CB -1.867 40.196 42.059 0.006 0.000 0.891 42 L HN -0.122 nan 8.230 nan 0.000 0.431 46 E N 2.068 122.253 120.200 -0.024 0.000 2.427 46 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 46 E C 1.047 177.613 176.600 -0.056 0.000 1.028 46 E CA 1.040 57.410 56.400 -0.051 0.000 0.864 46 E CB 0.120 29.801 29.700 -0.032 0.000 0.813 46 E HN 0.460 nan 8.360 nan 0.000 0.514 47 Q N 1.053 120.825 119.800 -0.045 0.000 2.320 47 Q HA 0.162 4.502 4.340 -0.000 0.000 0.201 47 Q C 0.304 176.269 176.000 -0.058 0.000 0.910 47 Q CA -0.093 55.687 55.803 -0.039 0.000 0.946 47 Q CB -0.001 28.728 28.738 -0.014 0.000 1.062 47 Q HN 0.310 nan 8.270 nan 0.000 0.503 48 L N 2.028 123.163 121.223 -0.147 0.000 2.397 48 L HA 0.140 4.480 4.340 -0.000 0.000 0.271 48 L C 0.718 177.453 176.870 -0.225 0.000 1.148 48 L CA -0.511 54.153 54.840 -0.293 0.000 0.825 48 L CB 0.275 41.854 42.059 -0.801 0.000 1.117 48 L HN -0.005 nan 8.230 nan 0.000 0.456 49 N N 2.658 121.325 118.700 -0.054 0.000 2.421 49 N HA 0.123 4.863 4.740 -0.000 0.000 0.201 49 N C -0.704 174.866 175.510 0.100 0.000 1.198 49 N CA 0.219 53.290 53.050 0.035 0.000 0.838 49 N CB -0.269 38.283 38.487 0.107 0.000 1.011 49 N HN 0.477 nan 8.380 nan 0.000 0.463 50 F N -2.966 116.887 119.950 -0.162 0.000 2.711 50 F HA 0.430 4.957 4.527 -0.000 0.000 0.313 50 F C -0.959 174.716 175.800 -0.209 0.000 1.141 50 F CA -1.520 56.372 58.000 -0.180 0.000 0.941 50 F CB 0.958 39.827 39.000 -0.218 0.000 1.349 50 F HN -0.329 nan 8.300 nan 0.000 0.464 51 D N 3.067 123.387 120.400 -0.133 0.000 2.359 51 D HA 0.317 4.957 4.640 -0.000 0.000 0.230 51 D C -1.729 174.471 176.300 -0.167 0.000 1.118 51 D CA -2.453 51.407 54.000 -0.233 0.000 0.844 51 D CB 1.838 42.572 40.800 -0.111 0.000 1.059 51 D HN 0.297 nan 8.370 nan 0.000 0.493 52 P HA -0.087 nan 4.420 nan 0.000 0.222 52 P C 1.686 178.929 177.300 -0.095 0.000 1.147 52 P CA 0.683 63.645 63.100 -0.230 0.000 0.790 52 P CB 0.669 31.867 31.700 -0.838 0.000 0.780 53 I N -0.515 119.976 120.570 -0.133 0.000 2.400 53 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 53 I C 2.461 178.564 176.117 -0.024 0.000 1.109 53 I CA 1.231 62.502 61.300 -0.050 0.000 1.425 53 I CB -0.246 37.731 38.000 -0.039 0.000 1.094 53 I HN -0.114 nan 8.210 nan 0.000 0.425 54 K N 0.108 120.491 120.400 -0.027 0.000 2.242 54 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 54 K C 0.565 177.166 176.600 0.002 0.000 1.050 54 K CA 0.691 56.969 56.287 -0.014 0.000 0.981 54 K CB 0.231 32.719 32.500 -0.020 0.000 0.795 54 K HN 0.173 nan 8.250 nan 0.000 0.477 55 D N 0.672 121.087 120.400 0.026 0.000 2.342 55 D HA 0.049 4.689 4.640 -0.000 0.000 0.221 55 D C -0.519 175.790 176.300 0.016 0.000 1.101 55 D CA 0.267 54.287 54.000 0.032 0.000 0.837 55 D CB 0.764 41.615 40.800 0.085 0.000 0.938 55 D HN -0.153 nan 8.370 nan 0.000 0.508 56 V N 1.429 121.361 119.914 0.031 0.000 2.443 56 V HA 0.235 4.355 4.120 -0.000 0.000 0.293 56 V C 0.684 176.786 176.094 0.013 0.000 1.021 56 V CA -0.554 61.765 62.300 0.032 0.000 0.848 56 V CB 2.579 34.475 31.823 0.123 0.000 0.998 56 V HN -0.185 nan 8.190 nan 0.000 0.424 57 K N 1.630 122.032 120.400 0.003 0.000 2.424 57 K HA 0.237 4.557 4.320 -0.000 0.000 0.198 57 K C 0.832 177.433 176.600 0.001 0.000 1.190 57 K CA 0.687 56.973 56.287 -0.002 0.000 0.935 57 K CB 1.276 33.772 32.500 -0.007 0.000 1.087 57 K HN 0.786 nan 8.250 nan 0.000 0.524 58 T N -2.262 112.296 114.554 0.006 0.000 2.888 58 T HA 0.408 4.758 4.350 -0.000 0.000 0.288 58 T C 1.354 176.070 174.700 0.027 0.000 1.063 58 T CA -0.812 61.295 62.100 0.012 0.000 1.010 58 T CB 1.225 70.097 68.868 0.006 0.000 1.214 58 T HN -0.230 nan 8.240 nan 0.000 0.533 59 I N 1.321 121.909 120.570 0.031 0.000 2.208 59 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 59 I C 2.479 178.629 176.117 0.056 0.000 1.097 59 I CA 1.820 63.148 61.300 0.047 0.000 1.363 59 I CB -1.353 36.668 38.000 0.036 0.000 1.051 59 I HN 0.802 nan 8.210 nan 0.000 0.413 60 N N 1.265 119.989 118.700 0.039 0.000 2.166 60 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 60 N C 1.405 176.929 175.510 0.023 0.000 1.019 60 N CA 1.420 54.491 53.050 0.034 0.000 0.856 60 N CB -0.085 38.413 38.487 0.019 0.000 0.993 60 N HN 0.167 nan 8.380 nan 0.000 0.426 61 D N 0.005 120.411 120.400 0.010 0.000 2.271 61 D HA -0.114 4.526 4.640 -0.000 0.000 0.207 61 D C 1.576 177.882 176.300 0.010 0.000 0.983 61 D CA 0.541 54.529 54.000 -0.021 0.000 0.878 61 D CB -0.187 40.603 40.800 -0.018 0.000 0.920 61 D HN 0.405 nan 8.370 nan 0.000 0.479 62 L N 0.064 121.361 121.223 0.123 0.000 2.450 62 L HA -0.060 4.280 4.340 -0.000 0.000 0.224 62 L C 2.260 179.291 176.870 0.268 0.000 1.149 62 L CA 0.460 55.485 54.840 0.309 0.000 0.816 62 L CB -0.213 42.022 42.059 0.293 0.000 0.932 62 L HN -0.089 nan 8.230 nan 0.000 0.449 63 R N -0.036 120.522 120.500 0.096 0.000 2.249 63 R HA -0.175 4.165 4.340 -0.000 0.000 0.230 63 R C 2.001 178.293 176.300 -0.014 0.000 1.121 63 R CA 0.953 57.087 56.100 0.057 0.000 0.997 63 R CB -0.141 30.167 30.300 0.013 0.000 0.867 63 R HN 0.540 nan 8.270 nan 0.000 0.465 64 Q N -0.869 118.821 119.800 -0.184 0.000 2.378 64 Q HA -0.011 4.329 4.340 -0.000 0.000 0.205 64 Q C -0.268 175.506 176.000 -0.377 0.000 0.954 64 Q CA 0.432 55.933 55.803 -0.503 0.000 0.901 64 Q CB 0.219 28.213 28.738 -1.241 0.000 0.981 64 Q HN 0.144 nan 8.270 nan 0.000 0.483 65 F N 0.176 120.132 119.950 0.010 0.000 2.382 65 F HA 0.156 4.683 4.527 -0.000 0.000 0.331 65 F C 0.649 176.563 175.800 0.191 0.000 1.121 65 F CA -0.437 57.720 58.000 0.262 0.000 1.183 65 F CB 1.214 40.402 39.000 0.312 0.000 1.207 65 F HN -0.255 nan 8.300 nan 0.000 0.555 66 S N 0.232 116.198 115.700 0.442 0.000 2.651 66 S HA 0.152 4.622 4.470 -0.000 0.000 0.291 66 S C -1.012 173.777 174.600 0.315 0.000 1.141 66 S CA -0.850 57.531 58.200 0.302 0.000 1.027 66 S CB 1.195 64.538 63.200 0.238 0.000 1.043 66 S HN 0.524 nan 8.310 nan 0.000 0.530 67 D N 1.243 121.777 120.400 0.224 0.000 2.412 67 D HA 0.058 4.698 4.640 -0.000 0.000 0.257 67 D C 0.533 176.955 176.300 0.203 0.000 1.217 67 D CA -0.217 53.900 54.000 0.195 0.000 0.897 67 D CB 0.205 41.090 40.800 0.142 0.000 1.132 67 D HN 0.393 nan 8.370 nan 0.000 0.493 68 I N 0.639 121.346 120.570 0.228 0.000 3.976 68 I HA 0.175 4.345 4.170 -0.000 0.000 0.337 68 I C 1.731 177.941 176.117 0.155 0.000 1.359 68 I CA -0.315 61.117 61.300 0.220 0.000 1.098 68 I CB -0.131 38.032 38.000 0.271 0.000 1.027 68 I HN 0.070 nan 8.210 nan 0.000 0.394 69 S N 1.072 116.840 115.700 0.114 0.000 2.413 69 S HA -0.329 4.141 4.470 -0.000 0.000 0.237 69 S C 1.982 176.606 174.600 0.039 0.000 1.044 69 S CA 2.229 60.450 58.200 0.035 0.000 1.024 69 S CB -0.706 62.506 63.200 0.019 0.000 0.829 69 S HN 0.772 nan 8.310 nan 0.000 0.475 70 H N 0.652 119.728 119.070 0.010 0.000 2.352 70 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 70 H C 2.001 177.331 175.328 0.004 0.000 1.097 70 H CA 1.600 57.652 56.048 0.007 0.000 1.311 70 H CB -0.729 29.048 29.762 0.025 0.000 1.377 70 H HN 0.456 nan 8.280 nan 0.000 0.504 71 C N 0.430 119.695 119.300 -0.059 0.000 2.413 71 C HA -0.063 4.397 4.460 -0.000 0.000 0.292 71 C C 2.616 177.483 174.990 -0.205 0.000 1.435 71 C CA 0.668 59.622 59.018 -0.107 0.000 1.791 71 C CB -1.389 26.405 27.740 0.090 0.000 1.784 71 C HN 0.527 nan 8.230 nan 0.000 0.548 72 L N 0.176 121.274 121.223 -0.209 0.000 2.509 72 L HA 0.032 4.372 4.340 -0.000 0.000 0.222 72 L C 2.664 179.491 176.870 -0.072 0.000 1.123 72 L CA 0.561 55.286 54.840 -0.191 0.000 0.856 72 L CB -0.635 41.298 42.059 -0.210 0.000 0.985 72 L HN 0.315 nan 8.230 nan 0.000 0.456 73 R N 1.016 121.446 120.500 -0.116 0.000 2.091 73 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 73 R C 1.173 177.521 176.300 0.080 0.000 1.136 73 R CA 1.536 57.628 56.100 -0.014 0.000 0.959 73 R CB -0.200 30.033 30.300 -0.111 0.000 0.856 73 R HN 0.572 nan 8.270 nan 0.000 0.437 74 Q N -0.069 119.704 119.800 -0.045 0.000 2.113 74 Q HA 0.129 4.469 4.340 -0.000 0.000 0.225 74 Q C -0.602 175.359 176.000 -0.065 0.000 0.786 74 Q CA -0.314 55.461 55.803 -0.047 0.000 0.989 74 Q CB 0.759 29.468 28.738 -0.048 0.000 1.174 74 Q HN -0.011 nan 8.270 nan 0.000 0.470 75 E N 3.787 123.936 120.200 -0.085 0.000 2.493 75 E HA 0.061 4.411 4.350 -0.000 0.000 0.255 75 E C -2.276 174.266 176.600 -0.096 0.000 0.999 75 E CA -1.798 54.547 56.400 -0.091 0.000 0.934 75 E CB 0.467 30.037 29.700 -0.217 0.000 0.940 75 E HN -0.039 nan 8.360 nan 0.000 0.473 76 P HA -0.103 nan 4.420 nan 0.000 0.261 76 P C 0.863 178.111 177.300 -0.086 0.000 1.183 76 P CA 0.078 63.123 63.100 -0.092 0.000 0.761 76 P CB 0.662 32.326 31.700 -0.060 0.000 0.785 77 V N 2.186 122.034 119.914 -0.110 0.000 2.453 77 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 77 V C 2.020 178.095 176.094 -0.032 0.000 1.068 77 V CA 2.063 64.318 62.300 -0.074 0.000 1.070 77 V CB -2.054 29.717 31.823 -0.087 0.000 0.664 77 V HN 0.500 nan 8.190 nan 0.000 0.461 78 A N 1.082 123.883 122.820 -0.031 0.000 1.978 78 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 78 A C 2.046 179.647 177.584 0.029 0.000 1.170 78 A CA 2.243 54.282 52.037 0.004 0.000 0.636 78 A CB -1.245 17.752 19.000 -0.006 0.000 0.810 78 A HN 0.752 nan 8.150 nan 0.000 0.448 79 N N -0.432 118.279 118.700 0.018 0.000 2.519 79 N HA -0.035 4.705 4.740 -0.000 0.000 0.186 79 N C 1.066 176.627 175.510 0.085 0.000 1.062 79 N CA 0.669 53.749 53.050 0.051 0.000 0.910 79 N CB -0.199 38.323 38.487 0.059 0.000 0.958 79 N HN 0.482 nan 8.380 nan 0.000 0.445 80 L N 0.504 121.762 121.223 0.058 0.000 2.558 80 L HA 0.118 4.458 4.340 -0.000 0.000 0.225 80 L C 0.070 177.053 176.870 0.188 0.000 1.128 80 L CA -0.004 54.890 54.840 0.089 0.000 0.868 80 L CB 0.346 42.431 42.059 0.043 0.000 1.006 80 L HN -0.074 nan 8.230 nan 0.000 0.454 81 V N 2.075 122.094 119.914 0.176 0.000 2.389 81 V HA 0.186 4.306 4.120 -0.000 0.000 0.264 81 V C -2.011 174.174 176.094 0.152 0.000 1.049 81 V CA -1.549 60.897 62.300 0.243 0.000 0.932 81 V CB 0.476 32.432 31.823 0.221 0.000 1.011 81 V HN -0.002 nan 8.190 nan 0.000 0.475 82 P HA 0.102 nan 4.420 nan 0.000 0.265 82 P C 0.523 177.758 177.300 -0.108 0.000 1.193 82 P CA 0.113 63.182 63.100 -0.052 0.000 0.765 82 P CB 0.513 32.174 31.700 -0.064 0.000 0.823 83 Q N 1.999 121.670 119.800 -0.216 0.000 2.291 83 Q HA -0.062 4.278 4.340 -0.000 0.000 0.205 83 Q C 2.072 177.936 176.000 -0.227 0.000 0.970 83 Q CA 1.414 57.113 55.803 -0.174 0.000 0.876 83 Q CB -0.417 28.210 28.738 -0.185 0.000 0.935 83 Q HN 0.659 nan 8.270 nan 0.000 0.455 84 G N 0.189 108.679 108.800 -0.517 0.000 2.744 84 G HA2 0.048 4.008 3.960 -0.000 0.000 0.211 84 G HA3 0.048 4.008 3.960 -0.000 0.000 0.211 84 G C 0.436 175.437 174.900 0.168 0.000 1.143 84 G CA -0.198 44.610 45.100 -0.487 0.000 0.788 84 G HN 0.095 nan 8.290 nan 0.000 0.534 85 L N 1.803 123.114 121.223 0.146 0.000 2.461 85 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 85 L C -1.298 175.667 176.870 0.158 0.000 1.197 85 L CA -1.635 53.296 54.840 0.152 0.000 0.836 85 L CB 0.632 42.700 42.059 0.016 0.000 1.105 85 L HN 0.043 nan 8.230 nan 0.000 0.477 86 P HA 0.042 nan 4.420 nan 0.000 0.273 86 P C -0.074 177.311 177.300 0.142 0.000 1.250 86 P CA -0.376 62.812 63.100 0.147 0.000 0.793 86 P CB 0.821 32.603 31.700 0.137 0.000 1.011 87 A N 1.163 124.055 122.820 0.120 0.000 2.014 87 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 87 A C 1.374 179.036 177.584 0.131 0.000 1.163 87 A CA 1.655 53.760 52.037 0.114 0.000 0.652 87 A CB -1.461 17.589 19.000 0.083 0.000 0.808 87 A HN 0.703 nan 8.150 nan 0.000 0.449 88 D N -0.093 120.392 120.400 0.141 0.000 2.338 88 D HA -0.052 4.588 4.640 -0.000 0.000 0.239 88 D C 1.532 177.978 176.300 0.243 0.000 1.095 88 D CA 0.818 54.919 54.000 0.168 0.000 0.888 88 D CB -0.177 40.710 40.800 0.145 0.000 0.899 88 D HN 0.430 nan 8.370 nan 0.000 0.525 89 S N -0.800 115.064 115.700 0.273 0.000 2.406 89 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 89 S C 0.890 175.827 174.600 0.561 0.000 1.020 89 S CA 0.501 58.929 58.200 0.380 0.000 0.965 89 S CB -0.596 62.792 63.200 0.313 0.000 0.798 89 S HN 0.488 nan 8.310 nan 0.000 0.488 90 H N 1.717 120.981 119.070 0.323 0.000 3.096 90 H HA -0.052 4.504 4.556 -0.000 0.000 0.350 90 H C -2.779 172.616 175.328 0.112 0.000 1.321 90 H CA 0.481 56.648 56.048 0.197 0.000 1.241 90 H CB -1.448 28.406 29.762 0.153 0.000 1.516 90 H HN 0.404 nan 8.280 nan 0.000 0.452 91 P HA 0.165 nan 4.420 nan 0.000 0.271 91 P C -0.073 177.081 177.300 -0.243 0.000 1.220 91 P CA 0.362 63.227 63.100 -0.392 0.000 0.768 91 P CB 1.197 32.778 31.700 -0.199 0.000 0.848 92 Q N 1.497 121.122 119.800 -0.292 0.000 2.397 92 Q HA 0.480 4.820 4.340 -0.000 0.000 0.275 92 Q C -1.265 174.503 176.000 -0.386 0.000 1.090 92 Q CA -0.916 54.720 55.803 -0.278 0.000 0.809 92 Q CB 2.168 30.789 28.738 -0.195 0.000 1.362 92 Q HN 0.176 nan 8.270 nan 0.000 0.431 93 V N 3.467 123.104 119.914 -0.462 0.000 2.439 93 V HA 0.492 4.612 4.120 -0.000 0.000 0.282 93 V C -0.963 174.773 176.094 -0.598 0.000 1.039 93 V CA -0.401 61.691 62.300 -0.345 0.000 0.913 93 V CB 0.387 32.111 31.823 -0.164 0.000 0.983 93 V HN 0.660 nan 8.190 nan 0.000 0.460 94 Y N 1.775 122.064 120.300 -0.018 0.000 2.605 94 Y HA 0.680 5.230 4.550 -0.000 0.000 0.343 94 Y C 0.124 175.971 175.900 -0.087 0.000 1.036 94 Y CA -1.067 57.004 58.100 -0.049 0.000 1.065 94 Y CB 2.009 40.450 38.460 -0.032 0.000 1.288 94 Y HN 0.574 nan 8.280 nan 0.000 0.481 95 E N 0.307 120.512 120.200 0.010 0.000 2.367 95 E HA 0.677 5.027 4.350 -0.000 0.000 0.273 95 E C -1.476 175.060 176.600 -0.106 0.000 0.903 95 E CA -0.960 55.341 56.400 -0.166 0.000 0.764 95 E CB 2.438 31.966 29.700 -0.287 0.000 1.252 95 E HN 0.568 nan 8.360 nan 0.000 0.446 96 S N -0.387 115.230 115.700 -0.138 0.000 2.570 96 S HA 0.720 5.190 4.470 -0.000 0.000 0.286 96 S C 0.428 174.973 174.600 -0.091 0.000 1.099 96 S CA -0.306 57.857 58.200 -0.062 0.000 0.913 96 S CB 1.694 64.864 63.200 -0.051 0.000 1.085 96 S HN 0.942 nan 8.310 nan 0.000 0.480 97 G N 0.676 109.459 108.800 -0.028 0.000 2.289 97 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.280 97 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.280 97 G C 0.695 175.573 174.900 -0.037 0.000 1.089 97 G CA 0.241 45.324 45.100 -0.028 0.000 0.939 97 G HN 1.354 nan 8.290 nan 0.000 0.499 98 G N -0.253 108.537 108.800 -0.017 0.000 2.622 98 G HA2 0.368 4.328 3.960 -0.000 0.000 0.156 98 G HA3 0.368 4.328 3.960 -0.000 0.000 0.156 98 G C 1.228 176.133 174.900 0.009 0.000 1.775 98 G CA 1.365 46.462 45.100 -0.005 0.000 0.928 98 G HN 2.019 nan 8.290 nan 0.000 0.384 99 T N 1.229 115.797 114.554 0.023 0.000 2.438 99 T HA -0.059 4.291 4.350 -0.000 0.000 0.541 99 T C 0.599 175.301 174.700 0.003 0.000 0.947 99 T CA 2.101 64.207 62.100 0.011 0.000 3.888 99 T CB -2.324 66.545 68.868 0.002 0.000 0.664 99 T HN 2.472 nan 8.240 nan 0.000 0.209 100 T N 0.905 115.462 114.554 0.005 0.000 2.781 100 T HA 0.046 4.396 4.350 -0.000 0.000 0.476 100 T C 0.539 175.243 174.700 0.006 0.000 0.785 100 T CA 0.448 62.551 62.100 0.004 0.000 2.497 100 T CB -1.947 66.919 68.868 -0.004 0.000 1.663 100 T HN 1.898 nan 8.240 nan 0.000 0.547 101 G N 0.631 109.437 108.800 0.011 0.000 2.730 101 G HA2 0.938 4.898 3.960 -0.000 0.000 0.289 101 G HA3 0.938 4.898 3.960 -0.000 0.000 0.289 101 G C -0.374 174.531 174.900 0.009 0.000 1.341 101 G CA -0.564 44.546 45.100 0.015 0.000 0.932 101 G HN 1.354 nan 8.290 nan 0.000 0.481 102 A N 0.012 122.836 122.820 0.008 0.000 2.281 102 A HA 0.977 5.297 4.320 -0.000 0.000 0.329 102 A C -2.589 174.963 177.584 -0.053 0.000 1.122 102 A CA -1.363 50.661 52.037 -0.022 0.000 0.850 102 A CB 1.499 20.497 19.000 -0.004 0.000 1.207 102 A HN 0.505 nan 8.150 nan 0.000 0.495 103 P HA 0.429 nan 4.420 nan 0.000 0.298 103 P C -1.327 175.664 177.300 -0.514 0.000 1.341 103 P CA -0.857 62.044 63.100 -0.332 0.000 0.988 103 P CB 1.258 32.694 31.700 -0.439 0.000 1.265 104 K N 2.047 122.219 120.400 -0.381 0.000 2.368 104 K HA 0.186 4.506 4.320 -0.000 0.000 0.282 104 K C -1.098 175.194 176.600 -0.512 0.000 1.035 104 K CA -0.106 55.975 56.287 -0.343 0.000 0.973 104 K CB -0.009 32.360 32.500 -0.217 0.000 0.957 104 K HN 0.351 nan 8.250 nan 0.000 0.474 105 Y N 3.764 123.992 120.300 -0.121 0.000 2.331 105 Y HA 0.291 4.841 4.550 -0.000 0.000 0.338 105 Y C 0.179 176.007 175.900 -0.119 0.000 0.976 105 Y CA -0.913 57.121 58.100 -0.111 0.000 1.137 105 Y CB 1.426 39.821 38.460 -0.108 0.000 1.172 105 Y HN 0.330 nan 8.280 nan 0.000 0.478 106 V N 0.722 120.657 119.914 0.034 0.000 3.019 106 V HA 0.846 4.966 4.120 -0.000 0.000 0.317 106 V C -0.713 175.426 176.094 0.074 0.000 1.094 106 V CA -1.138 61.181 62.300 0.032 0.000 1.000 106 V CB 1.777 33.557 31.823 -0.072 0.000 1.060 106 V HN 0.404 nan 8.190 nan 0.000 0.443 107 V N 1.551 121.519 119.914 0.090 0.000 2.547 107 V HA 0.946 5.066 4.120 -0.000 0.000 0.299 107 V C 0.466 176.601 176.094 0.068 0.000 1.040 107 V CA 0.346 62.659 62.300 0.022 0.000 0.913 107 V CB 1.146 32.948 31.823 -0.035 0.000 0.992 107 V HN 1.508 nan 8.190 nan 0.000 0.449 108 A N 3.532 126.359 122.820 0.011 0.000 2.532 108 A HA 0.949 5.269 4.320 -0.000 0.000 0.290 108 A C -1.954 175.560 177.584 -0.116 0.000 1.143 108 A CA -0.550 51.562 52.037 0.125 0.000 0.728 108 A CB 1.712 20.901 19.000 0.314 0.000 1.317 108 A HN 0.691 nan 8.150 nan 0.000 0.414 109 Y N -0.062 120.353 120.300 0.193 0.000 2.492 109 Y HA 0.304 4.854 4.550 0.000 0.000 0.346 109 Y C 0.558 176.465 175.900 0.013 0.000 0.997 109 Y CA -0.628 57.543 58.100 0.118 0.000 1.025 109 Y CB 2.040 40.533 38.460 0.054 0.000 1.263 109 Y HN 0.767 nan 8.280 nan 0.000 0.454 110 D N 1.719 122.209 120.400 0.150 0.000 2.157 110 D HA -0.285 4.355 4.640 -0.000 0.000 0.191 110 D C 1.957 178.204 176.300 -0.087 0.000 1.004 110 D CA 2.291 56.291 54.000 -0.001 0.000 0.854 110 D CB -0.183 40.593 40.800 -0.041 0.000 0.936 110 D HN 0.701 nan 8.370 nan 0.000 0.446 111 A N 0.584 123.365 122.820 -0.065 0.000 1.930 111 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 111 A C 2.151 179.443 177.584 -0.487 0.000 1.175 111 A CA 1.272 53.231 52.037 -0.130 0.000 0.627 111 A CB -1.157 17.936 19.000 0.156 0.000 0.815 111 A HN 0.541 nan 8.150 nan 0.000 0.443 112 W N 0.710 121.324 121.300 -1.142 0.000 2.335 112 W HA -0.224 4.436 4.660 -0.000 0.000 0.311 112 W C 1.603 177.862 176.519 -0.434 0.000 1.213 112 W CA 1.917 58.578 57.345 -1.141 0.000 1.274 112 W CB -0.310 28.547 29.460 -1.005 0.000 1.148 112 W HN 0.322 nan 8.180 nan 0.000 0.498 113 I N 1.101 121.288 120.570 -0.639 0.000 2.315 113 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 113 I C 2.375 178.196 176.117 -0.492 0.000 1.117 113 I CA 1.603 62.536 61.300 -0.612 0.000 1.404 113 I CB -0.491 37.342 38.000 -0.278 0.000 1.071 113 I HN 0.018 nan 8.210 nan 0.000 0.419 114 E N 0.977 120.959 120.200 -0.363 0.000 2.051 114 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 114 E C 2.371 178.795 176.600 -0.293 0.000 0.991 114 E CA 1.367 57.605 56.400 -0.269 0.000 0.799 114 E CB -0.235 29.366 29.700 -0.165 0.000 0.748 114 E HN 0.516 nan 8.360 nan 0.000 0.449 115 A N 1.317 123.935 122.820 -0.336 0.000 1.883 115 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 115 A C 2.217 179.510 177.584 -0.485 0.000 1.186 115 A CA 1.283 53.168 52.037 -0.254 0.000 0.624 115 A CB -0.631 18.292 19.000 -0.128 0.000 0.822 115 A HN 0.252 nan 8.150 nan 0.000 0.444 116 L N -0.433 120.339 121.223 -0.751 0.000 2.046 116 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 116 L C 2.020 178.624 176.870 -0.443 0.000 1.077 116 L CA 1.724 56.081 54.840 -0.806 0.000 0.747 116 L CB -0.288 41.251 42.059 -0.867 0.000 0.896 116 L HN 0.321 nan 8.230 nan 0.000 0.432 117 I N -0.870 119.481 120.570 -0.365 0.000 2.353 117 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 117 I C 2.470 178.439 176.117 -0.246 0.000 1.119 117 I CA 1.133 62.277 61.300 -0.260 0.000 1.417 117 I CB -1.432 36.427 38.000 -0.234 0.000 1.078 117 I HN 0.254 nan 8.210 nan 0.000 0.421 118 S N 0.259 115.821 115.700 -0.230 0.000 2.368 118 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 118 S C 1.677 176.172 174.600 -0.175 0.000 1.030 118 S CA 1.363 59.462 58.200 -0.169 0.000 0.999 118 S CB -0.556 62.583 63.200 -0.103 0.000 0.844 118 S HN 0.628 nan 8.310 nan 0.000 0.459 119 W N 3.378 124.376 121.300 -0.504 0.000 2.315 119 W HA -0.075 4.585 4.660 -0.000 0.000 0.323 119 W C 1.288 177.602 176.519 -0.342 0.000 1.233 119 W CA 1.222 58.252 57.345 -0.524 0.000 1.267 119 W CB -0.512 28.236 29.460 -1.187 0.000 1.160 119 W HN 0.059 nan 8.180 nan 0.000 0.474 131 P HA 0.358 nan 4.420 nan 0.000 0.272 131 P C -0.768 176.679 177.300 0.245 0.000 1.223 131 P CA 0.074 63.233 63.100 0.098 0.000 0.784 131 P CB 1.400 33.136 31.700 0.060 0.000 0.923 132 S N -0.578 115.239 115.700 0.195 0.000 2.596 132 S HA 0.847 5.317 4.470 -0.000 0.000 0.270 132 S C -0.373 174.349 174.600 0.202 0.000 1.155 132 S CA 0.056 58.430 58.200 0.290 0.000 0.827 132 S CB 1.772 65.058 63.200 0.143 0.000 1.130 132 S HN 1.066 nan 8.310 nan 0.000 0.467 133 G N 1.202 110.188 108.800 0.311 0.000 2.362 133 G HA2 0.186 4.146 3.960 -0.000 0.000 0.288 133 G HA3 0.186 4.146 3.960 -0.000 0.000 0.288 133 G C -2.016 173.070 174.900 0.309 0.000 1.305 133 G CA -1.060 44.149 45.100 0.182 0.000 0.910 133 G HN 0.802 nan 8.290 nan 0.000 0.518 134 N N 0.423 119.237 118.700 0.189 0.000 2.518 134 N HA 0.493 5.233 4.740 -0.000 0.000 0.266 134 N C -0.212 175.475 175.510 0.294 0.000 1.196 134 N CA 0.435 53.639 53.050 0.256 0.000 0.947 134 N CB 1.163 39.757 38.487 0.178 0.000 1.098 134 N HN 0.532 nan 8.380 nan 0.000 0.450 135 T N 1.733 116.494 114.554 0.345 0.000 2.823 135 T HA 0.370 4.720 4.350 -0.000 0.000 0.279 135 T C -0.288 174.494 174.700 0.136 0.000 0.998 135 T CA -0.520 61.748 62.100 0.280 0.000 0.994 135 T CB 1.164 70.197 68.868 0.275 0.000 0.960 135 T HN 0.198 nan 8.240 nan 0.000 0.448 136 L N 3.710 124.944 121.223 0.018 0.000 2.295 136 L HA 0.744 5.084 4.340 -0.000 0.000 0.281 136 L C -0.271 176.551 176.870 -0.081 0.000 1.018 136 L CA -0.691 54.104 54.840 -0.074 0.000 0.841 136 L CB 0.362 42.344 42.059 -0.128 0.000 1.218 136 L HN 0.731 nan 8.230 nan 0.000 0.424 137 A N 4.964 127.673 122.820 -0.185 0.000 2.444 137 A HA 0.710 5.029 4.320 -0.000 0.000 0.332 137 A C 0.537 178.074 177.584 -0.079 0.000 1.430 137 A CA -0.047 51.941 52.037 -0.080 0.000 0.975 137 A CB 0.215 19.238 19.000 0.038 0.000 1.147 137 A HN 0.993 nan 8.150 nan 0.000 0.524 138 A N 3.773 126.569 122.820 -0.039 0.000 3.077 138 A HA 0.518 4.838 4.320 -0.000 0.000 0.255 138 A C 0.340 177.929 177.584 0.009 0.000 1.728 138 A CA -0.050 51.968 52.037 -0.031 0.000 1.383 138 A CB -1.339 17.637 19.000 -0.039 0.000 1.097 138 A HN 1.189 nan 8.150 nan 0.000 0.634 139 I N -3.818 116.772 120.570 0.034 0.000 3.074 139 I HA 0.653 4.823 4.170 -0.000 0.000 0.310 139 I C -3.005 173.161 176.117 0.082 0.000 1.153 139 I CA -3.238 58.097 61.300 0.058 0.000 0.993 139 I CB 1.952 40.000 38.000 0.080 0.000 1.237 139 I HN -0.108 nan 8.210 nan 0.000 0.443 140 P HA 0.128 nan 4.420 nan 0.000 0.266 140 P C -0.196 177.217 177.300 0.189 0.000 1.195 140 P CA 0.161 63.313 63.100 0.087 0.000 0.768 140 P CB 0.663 32.277 31.700 -0.144 0.000 0.838 141 T N -0.219 114.478 114.554 0.238 0.000 2.292 141 T HA 0.621 4.971 4.350 -0.000 0.000 0.205 141 T C 0.967 175.835 174.700 0.280 0.000 0.863 141 T CA 0.235 62.488 62.100 0.256 0.000 1.243 141 T CB -0.525 68.481 68.868 0.229 0.000 3.036 141 T HN 0.586 nan 8.240 nan 0.000 0.446 142 G N 2.337 111.254 108.800 0.195 0.000 2.583 142 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.292 142 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.292 142 G C -1.566 173.381 174.900 0.078 0.000 1.203 142 G CA 0.208 45.383 45.100 0.126 0.000 0.987 142 G HN 0.802 nan 8.290 nan 0.000 0.554 143 P HA 0.106 nan 4.420 nan 0.000 0.242 143 P C 0.024 177.254 177.300 -0.117 0.000 1.197 143 P CA 0.828 63.829 63.100 -0.165 0.000 0.765 143 P CB -0.110 31.412 31.700 -0.295 0.000 0.936 144 H N 0.248 119.449 119.070 0.217 0.000 2.594 144 H HA 0.187 4.743 4.556 -0.000 0.000 0.304 144 H C 1.299 176.692 175.328 0.107 0.000 1.068 144 H CA -0.575 55.568 56.048 0.159 0.000 1.308 144 H CB 2.021 31.843 29.762 0.099 0.000 1.409 144 H HN -0.016 nan 8.280 nan 0.000 0.460 145 I N 3.299 123.868 120.570 -0.002 0.000 2.454 145 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 145 I C 2.115 178.100 176.117 -0.218 0.000 1.156 145 I CA 0.658 61.645 61.300 -0.523 0.000 1.433 145 I CB 0.154 37.768 38.000 -0.644 0.000 1.082 145 I HN 0.343 nan 8.210 nan 0.000 0.432 146 V N 1.174 121.061 119.914 -0.045 0.000 2.324 146 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 146 V C 2.379 178.493 176.094 0.033 0.000 1.060 146 V CA 2.416 64.718 62.300 0.004 0.000 1.042 146 V CB -1.122 30.726 31.823 0.041 0.000 0.650 146 V HN 0.637 nan 8.190 nan 0.000 0.450 147 G N -0.911 107.944 108.800 0.091 0.000 2.491 147 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 147 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 147 G C 1.762 176.653 174.900 -0.014 0.000 1.180 147 G CA 1.181 46.368 45.100 0.145 0.000 0.774 147 G HN 0.757 nan 8.290 nan 0.000 0.562 148 A N 0.371 123.157 122.820 -0.057 0.000 1.930 148 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 148 A C 2.415 179.881 177.584 -0.197 0.000 1.175 148 A CA 1.152 53.112 52.037 -0.127 0.000 0.627 148 A CB -0.282 18.677 19.000 -0.069 0.000 0.815 148 A HN 0.395 nan 8.150 nan 0.000 0.443 149 I N -0.115 120.353 120.570 -0.171 0.000 2.315 149 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 149 I C 2.127 178.159 176.117 -0.142 0.000 1.117 149 I CA 1.055 62.261 61.300 -0.156 0.000 1.404 149 I CB -0.343 37.596 38.000 -0.103 0.000 1.071 149 I HN 0.371 nan 8.210 nan 0.000 0.419 150 N N 0.762 119.404 118.700 -0.096 0.000 2.354 150 N HA -0.157 4.583 4.740 -0.000 0.000 0.179 150 N C 1.816 177.215 175.510 -0.185 0.000 1.021 150 N CA 0.766 53.807 53.050 -0.015 0.000 0.887 150 N CB 0.046 38.649 38.487 0.193 0.000 0.974 150 N HN 0.353 nan 8.380 nan 0.000 0.437 151 K N 1.554 121.555 120.400 -0.664 0.000 2.057 151 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 151 K C 1.845 178.162 176.600 -0.471 0.000 1.049 151 K CA 1.371 56.965 56.287 -1.154 0.000 0.931 151 K CB 0.053 31.854 32.500 -1.165 0.000 0.714 151 K HN -0.071 nan 8.250 nan 0.000 0.440 152 E N 0.860 120.869 120.200 -0.318 0.000 2.106 152 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 152 E C 1.993 178.484 176.600 -0.182 0.000 0.984 152 E CA 1.236 57.501 56.400 -0.224 0.000 0.806 152 E CB -0.094 29.478 29.700 -0.213 0.000 0.750 152 E HN 0.301 nan 8.360 nan 0.000 0.458 153 R N -0.033 120.364 120.500 -0.171 0.000 2.083 153 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 153 R C 2.211 178.428 176.300 -0.139 0.000 1.137 153 R CA 1.667 57.674 56.100 -0.156 0.000 0.951 153 R CB -0.541 29.675 30.300 -0.139 0.000 0.851 153 R HN 0.228 nan 8.270 nan 0.000 0.434 154 A N 1.357 124.139 122.820 -0.062 0.000 1.908 154 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 154 A C 2.085 179.666 177.584 -0.005 0.000 1.181 154 A CA 1.452 53.503 52.037 0.023 0.000 0.627 154 A CB -0.739 18.446 19.000 0.308 0.000 0.818 154 A HN 0.437 nan 8.150 nan 0.000 0.445 155 L N -0.042 121.155 121.223 -0.045 0.000 2.081 155 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 155 L C 2.209 179.046 176.870 -0.056 0.000 1.080 155 L CA 2.142 56.953 54.840 -0.049 0.000 0.754 155 L CB -0.582 41.425 42.059 -0.088 0.000 0.893 155 L HN 0.392 nan 8.230 nan 0.000 0.433 156 R N -1.277 119.169 120.500 -0.091 0.000 2.275 156 R HA 0.121 4.461 4.340 -0.000 0.000 0.199 156 R C 1.751 177.991 176.300 -0.099 0.000 0.989 156 R CA 0.432 56.474 56.100 -0.097 0.000 1.016 156 R CB -0.099 30.127 30.300 -0.124 0.000 0.918 156 R HN 0.370 nan 8.270 nan 0.000 0.473 157 L N -0.516 120.640 121.223 -0.112 0.000 2.592 157 L HA 0.254 4.594 4.340 -0.000 0.000 0.227 157 L C 0.742 177.634 176.870 0.035 0.000 1.127 157 L CA 0.117 54.882 54.840 -0.126 0.000 0.884 157 L CB 0.487 42.311 42.059 -0.391 0.000 1.065 157 L HN 0.367 nan 8.230 nan 0.000 0.457 158 G N 0.350 109.170 108.800 0.034 0.000 2.204 158 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.244 158 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.244 158 G C 0.197 175.157 174.900 0.100 0.000 1.062 158 G CA -0.047 45.090 45.100 0.061 0.000 0.798 158 G HN 0.585 nan 8.290 nan 0.000 0.496 162 F N 4.170 123.884 119.950 -0.394 0.000 2.397 162 F HA 0.738 5.265 4.527 -0.000 0.000 0.331 162 F C 0.637 176.061 175.800 -0.627 0.000 1.090 162 F CA -0.147 57.631 58.000 -0.369 0.000 1.065 162 F CB 2.003 40.882 39.000 -0.201 0.000 1.184 162 F HN 0.540 nan 8.300 nan 0.000 0.499 163 S N 3.251 118.804 115.700 -0.244 0.000 2.806 163 S HA 0.886 5.356 4.470 -0.000 0.000 0.306 163 S C -0.924 173.629 174.600 -0.079 0.000 1.167 163 S CA -0.743 57.302 58.200 -0.259 0.000 0.847 163 S CB 1.784 64.814 63.200 -0.283 0.000 1.216 163 S HN 0.666 nan 8.310 nan 0.000 0.532 164 I N -1.768 118.773 120.570 -0.049 0.000 3.145 164 I HA 0.652 4.822 4.170 -0.000 0.000 0.313 164 I C -1.608 174.512 176.117 0.005 0.000 1.122 164 I CA -1.049 60.230 61.300 -0.035 0.000 0.987 164 I CB 1.804 39.755 38.000 -0.082 0.000 1.236 164 I HN 0.373 nan 8.210 nan 0.000 0.453 165 D N 3.457 123.860 120.400 0.004 0.000 2.325 165 D HA 0.520 5.160 4.640 -0.000 0.000 0.251 165 D C -0.774 175.569 176.300 0.072 0.000 1.196 165 D CA 0.577 54.615 54.000 0.063 0.000 0.866 165 D CB 1.669 42.524 40.800 0.091 0.000 1.101 165 D HN 0.587 nan 8.370 nan 0.000 0.476 166 I N 1.733 122.394 120.570 0.151 0.000 2.649 166 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 166 I C -1.783 174.507 176.117 0.288 0.000 1.222 166 I CA -0.606 60.837 61.300 0.237 0.000 1.046 166 I CB 2.124 40.210 38.000 0.142 0.000 1.272 166 I HN 0.008 nan 8.210 nan 0.000 0.425 167 D N 9.614 130.266 120.400 0.420 0.000 2.462 167 D HA 0.369 5.009 4.640 -0.000 0.000 0.249 167 D C -1.937 174.490 176.300 0.212 0.000 1.117 167 D CA -2.239 51.926 54.000 0.274 0.000 0.900 167 D CB 1.752 42.692 40.800 0.233 0.000 1.039 167 D HN 0.309 nan 8.370 nan 0.000 0.516 168 P HA -0.054 nan 4.420 nan 0.000 0.223 168 P C 1.219 178.556 177.300 0.061 0.000 1.151 168 P CA 0.365 63.502 63.100 0.062 0.000 0.787 168 P CB 0.679 32.335 31.700 -0.073 0.000 0.788 169 R N -1.022 119.550 120.500 0.119 0.000 2.092 169 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 169 R C 2.434 178.795 176.300 0.101 0.000 1.119 169 R CA 1.267 57.435 56.100 0.113 0.000 0.970 169 R CB -0.780 29.612 30.300 0.153 0.000 0.864 169 R HN 0.342 nan 8.270 nan 0.000 0.440 170 W N 1.114 122.356 121.300 -0.096 0.000 2.355 170 W HA -0.195 4.465 4.660 -0.000 0.000 0.309 170 W C 1.462 177.853 176.519 -0.213 0.000 1.206 170 W CA 1.287 58.522 57.345 -0.184 0.000 1.284 170 W CB -0.086 29.181 29.460 -0.322 0.000 1.145 170 W HN -0.121 nan 8.180 nan 0.000 0.502 171 V N 1.888 121.671 119.914 -0.218 0.000 2.343 171 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 171 V C 2.426 178.389 176.094 -0.219 0.000 1.051 171 V CA 2.302 64.446 62.300 -0.261 0.000 1.036 171 V CB -0.818 30.976 31.823 -0.048 0.000 0.654 171 V HN 0.131 nan 8.190 nan 0.000 0.451 172 K N -0.479 119.843 120.400 -0.130 0.000 2.103 172 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 172 K C 2.389 178.901 176.600 -0.147 0.000 1.052 172 K CA 0.873 57.099 56.287 -0.102 0.000 0.945 172 K CB -0.244 32.229 32.500 -0.044 0.000 0.722 172 K HN 0.295 nan 8.250 nan 0.000 0.443 173 R N 1.130 121.520 120.500 -0.184 0.000 2.103 173 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 173 R C 2.494 178.612 176.300 -0.302 0.000 1.132 173 R CA 2.005 57.978 56.100 -0.212 0.000 0.925 173 R CB -0.428 29.743 30.300 -0.216 0.000 0.842 173 R HN 0.113 nan 8.270 nan 0.000 0.430 174 S N 1.325 116.713 115.700 -0.520 0.000 2.389 174 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 174 S C 2.016 176.454 174.600 -0.271 0.000 1.048 174 S CA 1.587 59.488 58.200 -0.498 0.000 1.117 174 S CB -0.544 62.237 63.200 -0.699 0.000 1.020 174 S HN 0.303 nan 8.310 nan 0.000 0.430 175 L N 1.362 122.453 121.223 -0.220 0.000 2.137 175 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 175 L C 2.614 179.425 176.870 -0.099 0.000 1.085 175 L CA 1.635 56.399 54.840 -0.127 0.000 0.760 175 L CB -0.499 41.502 42.059 -0.097 0.000 0.893 175 L HN 0.511 nan 8.230 nan 0.000 0.434 176 S N -1.881 113.754 115.700 -0.107 0.000 2.458 176 S HA -0.098 4.372 4.470 -0.000 0.000 0.223 176 S C 1.482 176.038 174.600 -0.073 0.000 1.019 176 S CA 0.274 58.428 58.200 -0.076 0.000 0.937 176 S CB -0.144 63.017 63.200 -0.064 0.000 0.788 176 S HN 0.446 nan 8.310 nan 0.000 0.511 177 E N 1.276 121.417 120.200 -0.098 0.000 2.512 177 E HA 0.253 4.603 4.350 -0.000 0.000 0.195 177 E C 1.146 177.703 176.600 -0.073 0.000 1.083 177 E CA 0.142 56.492 56.400 -0.083 0.000 0.873 177 E CB -0.532 29.106 29.700 -0.104 0.000 0.897 177 E HN 0.702 nan 8.360 nan 0.000 0.514 178 G N 2.586 111.342 108.800 -0.072 0.000 2.269 178 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.277 178 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.277 178 G C 0.008 174.873 174.900 -0.058 0.000 1.008 178 G CA 0.656 45.722 45.100 -0.057 0.000 0.774 178 G HN 0.344 nan 8.290 nan 0.000 0.511 179 D N 0.802 121.152 120.400 -0.083 0.000 2.508 179 D HA 0.314 4.954 4.640 -0.000 0.000 0.224 179 D C 2.007 178.267 176.300 -0.066 0.000 1.171 179 D CA 0.512 54.467 54.000 -0.075 0.000 1.006 179 D CB -0.141 40.594 40.800 -0.107 0.000 1.073 179 D HN 0.319 nan 8.370 nan 0.000 0.513 180 T N -0.216 114.317 114.554 -0.036 0.000 3.035 180 T HA 0.011 4.361 4.350 -0.000 0.000 0.268 180 T C 1.776 176.478 174.700 0.004 0.000 1.109 180 T CA 0.656 62.745 62.100 -0.019 0.000 1.119 180 T CB 0.094 68.957 68.868 -0.009 0.000 0.900 180 T HN 0.196 nan 8.240 nan 0.000 0.503 181 A N 1.544 124.367 122.820 0.006 0.000 1.929 181 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 181 A C 2.574 180.191 177.584 0.055 0.000 1.176 181 A CA 1.737 53.790 52.037 0.026 0.000 0.628 181 A CB -1.285 17.727 19.000 0.021 0.000 0.816 181 A HN 0.508 nan 8.150 nan 0.000 0.444 182 T N -0.323 114.259 114.554 0.047 0.000 2.777 182 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 182 T C 1.898 176.672 174.700 0.124 0.000 1.040 182 T CA 1.470 63.626 62.100 0.094 0.000 1.141 182 T CB -0.370 68.512 68.868 0.022 0.000 0.868 182 T HN 0.132 nan 8.240 nan 0.000 0.444 183 V N 1.275 121.210 119.914 0.035 0.000 2.282 183 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 183 V C 2.635 178.826 176.094 0.162 0.000 1.057 183 V CA 1.888 64.229 62.300 0.067 0.000 1.032 183 V CB -0.514 31.313 31.823 0.007 0.000 0.645 183 V HN 0.341 nan 8.190 nan 0.000 0.447 184 R N -0.503 120.069 120.500 0.120 0.000 2.075 184 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 184 R C 2.465 178.867 176.300 0.170 0.000 1.126 184 R CA 1.582 57.756 56.100 0.123 0.000 0.963 184 R CB -0.171 30.173 30.300 0.073 0.000 0.858 184 R HN 0.448 nan 8.270 nan 0.000 0.435 185 K N -1.044 119.464 120.400 0.180 0.000 2.057 185 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 185 K C 1.920 178.698 176.600 0.297 0.000 1.050 185 K CA 1.357 57.758 56.287 0.191 0.000 0.935 185 K CB -0.184 32.409 32.500 0.156 0.000 0.715 185 K HN 0.171 nan 8.250 nan 0.000 0.439 186 Y N 1.822 122.266 120.300 0.239 0.000 2.145 186 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 186 Y C 2.314 178.383 175.900 0.280 0.000 1.145 186 Y CA 1.867 60.160 58.100 0.322 0.000 1.148 186 Y CB -0.418 38.264 38.460 0.370 0.000 0.981 186 Y HN 0.012 nan 8.280 nan 0.000 0.507 187 T N -1.143 113.586 114.554 0.291 0.000 2.737 187 T HA -0.317 4.033 4.350 -0.000 0.000 0.269 187 T C 1.539 176.292 174.700 0.089 0.000 1.040 187 T CA 2.029 64.222 62.100 0.155 0.000 1.142 187 T CB -0.628 68.332 68.868 0.155 0.000 0.861 187 T HN 0.605 nan 8.240 nan 0.000 0.456 188 H N 0.314 119.415 119.070 0.051 0.000 2.326 188 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 188 H C 2.245 177.573 175.328 0.000 0.000 1.081 188 H CA 2.235 58.301 56.048 0.030 0.000 1.334 188 H CB -0.396 29.398 29.762 0.054 0.000 1.385 188 H HN 0.536 nan 8.280 nan 0.000 0.504 189 H N 0.010 119.078 119.070 -0.004 0.000 2.390 189 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 189 H C 2.047 177.240 175.328 -0.225 0.000 1.106 189 H CA 2.129 58.097 56.048 -0.133 0.000 1.297 189 H CB -0.421 29.239 29.762 -0.170 0.000 1.375 189 H HN 0.426 nan 8.280 nan 0.000 0.509 190 L N -0.639 120.268 121.223 -0.527 0.000 2.027 190 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 190 L C 2.617 179.318 176.870 -0.282 0.000 1.074 190 L CA 1.090 55.660 54.840 -0.450 0.000 0.745 190 L CB -0.482 41.425 42.059 -0.253 0.000 0.898 190 L HN 0.214 nan 8.230 nan 0.000 0.433 191 V N -0.011 119.777 119.914 -0.209 0.000 2.332 191 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 191 V C 2.143 178.108 176.094 -0.215 0.000 1.055 191 V CA 1.938 64.131 62.300 -0.178 0.000 1.038 191 V CB -0.601 31.132 31.823 -0.149 0.000 0.651 191 V HN 0.433 nan 8.190 nan 0.000 0.450 192 D N -0.215 120.018 120.400 -0.279 0.000 2.104 192 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 192 D C 2.371 178.570 176.300 -0.169 0.000 0.994 192 D CA 1.380 55.246 54.000 -0.224 0.000 0.830 192 D CB -0.280 40.399 40.800 -0.202 0.000 0.959 192 D HN 0.556 nan 8.370 nan 0.000 0.452 193 Q N 0.068 119.746 119.800 -0.205 0.000 2.119 193 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 193 Q C 2.390 178.309 176.000 -0.134 0.000 0.972 193 Q CA 0.720 56.426 55.803 -0.162 0.000 0.847 193 Q CB 0.048 28.661 28.738 -0.207 0.000 0.903 193 Q HN 0.152 nan 8.270 nan 0.000 0.433 194 V N 1.204 121.031 119.914 -0.146 0.000 2.295 194 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 194 V C 2.383 178.408 176.094 -0.116 0.000 1.049 194 V CA 2.205 64.432 62.300 -0.121 0.000 1.024 194 V CB -0.656 31.102 31.823 -0.109 0.000 0.648 194 V HN 0.432 nan 8.190 nan 0.000 0.447 195 Q N 0.164 119.895 119.800 -0.115 0.000 2.050 195 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 195 Q C 2.159 178.101 176.000 -0.096 0.000 0.980 195 Q CA 2.086 57.829 55.803 -0.101 0.000 0.840 195 Q CB -0.201 28.478 28.738 -0.097 0.000 0.898 195 Q HN 0.617 nan 8.270 nan 0.000 0.424 196 N N -0.183 118.462 118.700 -0.092 0.000 2.061 196 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 196 N C 1.742 177.198 175.510 -0.089 0.000 1.030 196 N CA 2.092 55.097 53.050 -0.075 0.000 0.856 196 N CB -0.654 37.797 38.487 -0.060 0.000 1.023 196 N HN 0.310 nan 8.380 nan 0.000 0.424 197 T N 2.230 116.719 114.554 -0.109 0.000 2.737 197 T HA 0.035 4.385 4.350 -0.000 0.000 0.265 197 T C 1.335 175.905 174.700 -0.216 0.000 1.038 197 T CA 0.233 62.236 62.100 -0.162 0.000 1.144 197 T CB -0.157 68.609 68.868 -0.171 0.000 0.866 197 T HN 0.069 nan 8.240 nan 0.000 0.434 201 Q N 0.890 120.596 119.800 -0.156 0.000 2.413 201 Q HA 0.297 4.637 4.340 -0.000 0.000 0.276 201 Q C -1.361 174.494 176.000 -0.243 0.000 1.099 201 Q CA -0.443 55.235 55.803 -0.207 0.000 0.814 201 Q CB 2.296 30.790 28.738 -0.407 0.000 1.379 201 Q HN -0.025 nan 8.270 nan 0.000 0.436 202 D N 1.806 122.091 120.400 -0.191 0.000 2.352 202 D HA 0.208 4.848 4.640 -0.000 0.000 0.245 202 D C -0.755 175.410 176.300 -0.225 0.000 1.224 202 D CA -0.149 53.747 54.000 -0.173 0.000 0.879 202 D CB 0.289 41.025 40.800 -0.106 0.000 1.057 202 D HN 0.215 nan 8.370 nan 0.000 0.491 203 I N 4.623 125.041 120.570 -0.252 0.000 2.339 203 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 203 I C 1.308 177.264 176.117 -0.268 0.000 0.994 203 I CA -0.545 60.598 61.300 -0.261 0.000 1.191 203 I CB 1.504 39.336 38.000 -0.280 0.000 1.343 203 I HN 0.394 nan 8.210 nan 0.000 0.458 204 R N 4.903 125.195 120.500 -0.346 0.000 2.156 204 R HA 0.226 4.566 4.340 -0.000 0.000 0.207 204 R C -0.561 175.193 176.300 -0.911 0.000 1.040 204 R CA 1.146 56.815 56.100 -0.717 0.000 1.013 204 R CB 0.254 29.942 30.300 -1.019 0.000 0.931 204 R HN 0.391 nan 8.270 nan 0.000 0.465 205 F N -0.106 119.793 119.950 -0.084 0.000 2.547 205 F HA 0.406 4.933 4.527 0.000 0.000 0.316 205 F C -0.952 174.796 175.800 -0.087 0.000 1.121 205 F CA -1.377 56.572 58.000 -0.086 0.000 0.911 205 F CB 1.719 40.688 39.000 -0.052 0.000 1.179 205 F HN -0.273 nan 8.300 nan 0.000 0.443 206 L N 4.275 125.538 121.223 0.065 0.000 2.325 206 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 206 L C -1.280 175.600 176.870 0.016 0.000 1.004 206 L CA -0.669 54.172 54.840 0.001 0.000 0.823 206 L CB 1.638 43.662 42.059 -0.057 0.000 1.236 206 L HN 0.419 nan 8.230 nan 0.000 0.415 207 V N 4.972 124.902 119.914 0.026 0.000 2.384 207 V HA 0.778 4.898 4.120 -0.000 0.000 0.287 207 V C 0.151 176.265 176.094 0.032 0.000 1.020 207 V CA -0.115 62.208 62.300 0.039 0.000 0.850 207 V CB 1.133 32.995 31.823 0.064 0.000 0.987 207 V HN 0.946 nan 8.190 nan 0.000 0.436 208 T N 2.849 117.429 114.554 0.043 0.000 2.626 208 T HA 0.662 5.012 4.350 -0.000 0.000 0.299 208 T C -0.664 174.075 174.700 0.064 0.000 1.181 208 T CA 0.290 62.415 62.100 0.043 0.000 1.053 208 T CB 2.061 70.945 68.868 0.026 0.000 1.566 208 T HN 0.815 nan 8.240 nan 0.000 0.486 209 T N -0.051 114.541 114.554 0.063 0.000 2.907 209 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 209 T C -2.316 172.429 174.700 0.075 0.000 1.043 209 T CA -1.670 60.475 62.100 0.075 0.000 1.003 209 T CB 1.451 70.361 68.868 0.069 0.000 1.084 209 T HN 0.282 nan 8.240 nan 0.000 0.483 210 P HA -0.010 nan 4.420 nan 0.000 0.216 210 P C -1.538 175.800 177.300 0.063 0.000 1.153 210 P CA 1.270 64.415 63.100 0.075 0.000 0.858 210 P CB -1.207 30.535 31.700 0.069 0.000 0.789 211 P HA -0.130 nan 4.420 nan 0.000 0.216 211 P C 1.681 179.013 177.300 0.053 0.000 1.150 211 P CA 1.160 64.293 63.100 0.056 0.000 0.843 211 P CB -0.430 31.306 31.700 0.061 0.000 0.787 212 V N -0.726 119.218 119.914 0.049 0.000 2.346 212 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 212 V C 2.403 178.514 176.094 0.028 0.000 1.037 212 V CA 1.240 63.559 62.300 0.031 0.000 1.029 212 V CB -1.204 30.630 31.823 0.020 0.000 0.663 212 V HN 0.021 nan 8.190 nan 0.000 0.454 213 L N 0.530 121.779 121.223 0.044 0.000 2.013 213 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 213 L C 2.524 179.426 176.870 0.054 0.000 1.073 213 L CA 2.172 57.045 54.840 0.055 0.000 0.753 213 L CB -0.843 41.270 42.059 0.091 0.000 0.890 213 L HN 0.199 nan 8.230 nan 0.000 0.432 214 R N -0.812 119.721 120.500 0.056 0.000 2.119 214 R HA -0.195 4.145 4.340 -0.000 0.000 0.246 214 R C 2.129 178.456 176.300 0.045 0.000 1.146 214 R CA 1.860 57.992 56.100 0.053 0.000 0.962 214 R CB -0.108 30.221 30.300 0.049 0.000 0.863 214 R HN 0.470 nan 8.270 nan 0.000 0.442 215 E N 0.373 120.596 120.200 0.038 0.000 2.112 215 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 215 E C 2.136 178.745 176.600 0.016 0.000 0.979 215 E CA 0.719 57.139 56.400 0.032 0.000 0.814 215 E CB -0.179 29.542 29.700 0.034 0.000 0.762 215 E HN 0.397 nan 8.360 nan 0.000 0.460 216 L N 0.592 121.819 121.223 0.006 0.000 2.079 216 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 216 L C 2.434 179.309 176.870 0.008 0.000 1.081 216 L CA 0.909 55.745 54.840 -0.007 0.000 0.752 216 L CB -0.412 41.641 42.059 -0.011 0.000 0.896 216 L HN 0.107 nan 8.230 nan 0.000 0.433 217 L N -0.632 120.608 121.223 0.028 0.000 2.376 217 L HA -0.147 4.193 4.340 -0.000 0.000 0.219 217 L C 2.114 179.005 176.870 0.036 0.000 1.133 217 L CA 0.784 55.647 54.840 0.039 0.000 0.816 217 L CB -0.373 41.723 42.059 0.062 0.000 0.933 217 L HN 0.207 nan 8.230 nan 0.000 0.449 218 K N 0.587 121.006 120.400 0.031 0.000 2.525 218 K HA 0.035 4.355 4.320 -0.000 0.000 0.192 218 K C 0.158 176.771 176.600 0.021 0.000 1.029 218 K CA 0.357 56.662 56.287 0.030 0.000 1.029 218 K CB 0.108 32.629 32.500 0.034 0.000 0.814 218 K HN 0.291 nan 8.250 nan 0.000 0.503 219 R N 0.858 121.365 120.500 0.011 0.000 2.287 219 R HA 0.138 4.478 4.340 -0.000 0.000 0.316 219 R C -2.212 174.087 176.300 -0.002 0.000 1.050 219 R CA -1.790 54.311 56.100 0.002 0.000 0.983 219 R CB 0.947 31.240 30.300 -0.013 0.000 1.140 219 R HN -0.113 nan 8.270 nan 0.000 0.528 220 P HA -0.251 nan 4.420 nan 0.000 0.218 220 P C 0.911 178.206 177.300 -0.009 0.000 1.148 220 P CA 1.233 64.332 63.100 -0.000 0.000 0.822 220 P CB 0.312 32.014 31.700 0.003 0.000 0.784 221 E N -0.245 119.947 120.200 -0.013 0.000 2.107 221 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 221 E C 1.874 178.456 176.600 -0.029 0.000 0.982 221 E CA 1.178 57.566 56.400 -0.021 0.000 0.809 221 E CB -1.368 28.319 29.700 -0.021 0.000 0.756 221 E HN 0.101 nan 8.360 nan 0.000 0.459 222 V N 1.907 121.803 119.914 -0.030 0.000 2.358 222 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 222 V C 2.717 178.790 176.094 -0.034 0.000 1.047 222 V CA 1.436 63.712 62.300 -0.039 0.000 1.035 222 V CB -0.497 31.301 31.823 -0.041 0.000 0.658 222 V HN 0.082 nan 8.190 nan 0.000 0.452 223 V N -0.204 119.698 119.914 -0.021 0.000 2.343 223 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 223 V C 2.334 178.414 176.094 -0.023 0.000 1.051 223 V CA 1.949 64.241 62.300 -0.014 0.000 1.036 223 V CB -0.509 31.314 31.823 -0.001 0.000 0.654 223 V HN 0.433 nan 8.190 nan 0.000 0.451 224 L N -0.693 120.515 121.223 -0.025 0.000 2.017 224 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 224 L C 1.780 178.625 176.870 -0.041 0.000 1.073 224 L CA 0.847 55.669 54.840 -0.030 0.000 0.745 224 L CB -0.365 41.679 42.059 -0.026 0.000 0.894 224 L HN 0.382 nan 8.230 nan 0.000 0.432 228 Q N 0.417 120.177 119.800 -0.067 0.000 2.250 228 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 228 Q C 1.645 177.590 176.000 -0.093 0.000 0.941 228 Q CA 1.751 57.511 55.803 -0.071 0.000 0.872 228 Q CB 0.577 29.276 28.738 -0.064 0.000 0.965 228 Q HN 0.281 nan 8.270 nan 0.000 0.480 229 S N -1.403 114.227 115.700 -0.115 0.000 2.631 229 S HA 0.211 4.681 4.470 -0.000 0.000 0.246 229 S C 0.457 174.934 174.600 -0.205 0.000 1.068 229 S CA -0.452 57.658 58.200 -0.150 0.000 0.995 229 S CB 0.244 63.355 63.200 -0.147 0.000 0.944 229 S HN 0.067 nan 8.310 nan 0.000 0.529 230 L N 2.657 123.766 121.223 -0.189 0.000 2.325 230 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 230 L C 1.378 178.103 176.870 -0.241 0.000 1.089 230 L CA -0.171 54.529 54.840 -0.233 0.000 0.836 230 L CB 1.199 43.143 42.059 -0.193 0.000 1.184 230 L HN 0.403 nan 8.230 nan 0.000 0.444 231 A N 3.709 126.329 122.820 -0.332 0.000 1.975 231 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 231 A C 0.757 178.249 177.584 -0.154 0.000 1.170 231 A CA 0.759 52.652 52.037 -0.241 0.000 0.656 231 A CB 0.209 19.034 19.000 -0.292 0.000 0.821 231 A HN 0.736 nan 8.150 nan 0.000 0.449 232 Q N -0.808 118.902 119.800 -0.150 0.000 2.386 232 Q HA 0.606 4.946 4.340 -0.000 0.000 0.274 232 Q C -2.203 173.694 176.000 -0.172 0.000 1.011 232 Q CA -0.513 55.226 55.803 -0.107 0.000 0.867 232 Q CB 1.668 30.480 28.738 0.124 0.000 1.409 232 Q HN 0.353 nan 8.270 nan 0.000 0.395 233 I N 2.095 122.431 120.570 -0.390 0.000 2.465 233 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 233 I C -0.638 175.374 176.117 -0.175 0.000 1.014 233 I CA -0.597 60.505 61.300 -0.329 0.000 1.093 233 I CB 2.368 40.034 38.000 -0.556 0.000 1.267 233 I HN 0.510 nan 8.210 nan 0.000 0.431 234 T N 7.061 121.592 114.554 -0.040 0.000 2.779 234 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 234 T C -0.319 174.424 174.700 0.071 0.000 0.987 234 T CA -0.454 61.662 62.100 0.027 0.000 0.966 234 T CB 1.098 69.986 68.868 0.032 0.000 0.933 234 T HN 0.256 nan 8.240 nan 0.000 0.442 235 L N 2.696 123.989 121.223 0.115 0.000 2.307 235 L HA 0.706 5.046 4.340 -0.000 0.000 0.284 235 L C 0.929 177.888 176.870 0.148 0.000 1.023 235 L CA -0.720 54.199 54.840 0.132 0.000 0.810 235 L CB 1.436 43.587 42.059 0.155 0.000 1.231 235 L HN 0.732 nan 8.230 nan 0.000 0.423 236 G N 0.765 109.643 108.800 0.131 0.000 2.491 236 G HA2 0.713 4.673 3.960 -0.000 0.000 0.327 236 G HA3 0.713 4.673 3.960 -0.000 0.000 0.327 236 G C -0.088 174.898 174.900 0.143 0.000 1.189 236 G CA -0.001 45.185 45.100 0.144 0.000 0.956 236 G HN 0.958 nan 8.290 nan 0.000 0.491 237 G N -0.995 107.903 108.800 0.162 0.000 2.582 237 G HA2 0.222 4.182 3.960 -0.000 0.000 0.222 237 G HA3 0.222 4.182 3.960 -0.000 0.000 0.222 237 G C 0.623 175.618 174.900 0.159 0.000 1.311 237 G CA 0.772 45.960 45.100 0.147 0.000 0.915 237 G HN 1.857 nan 8.290 nan 0.000 0.528 238 T N -3.193 111.428 114.554 0.112 0.000 3.091 238 T HA 0.449 4.799 4.350 -0.000 0.000 0.277 238 T C 0.455 175.181 174.700 0.043 0.000 0.996 238 T CA 0.929 63.066 62.100 0.062 0.000 0.897 238 T CB 0.479 69.382 68.868 0.059 0.000 1.109 238 T HN 0.531 nan 8.240 nan 0.000 0.534 239 E N 1.707 121.941 120.200 0.057 0.000 2.947 239 E HA 0.294 4.644 4.350 -0.000 0.000 0.229 239 E C -0.781 175.851 176.600 0.054 0.000 1.158 239 E CA -0.439 55.989 56.400 0.046 0.000 1.441 239 E CB 0.543 30.268 29.700 0.042 0.000 1.414 239 E HN 0.322 nan 8.360 nan 0.000 0.432 240 L N 1.925 123.187 121.223 0.065 0.000 2.397 240 L HA 0.142 4.482 4.340 -0.000 0.000 0.271 240 L C 0.496 177.393 176.870 0.045 0.000 1.148 240 L CA 0.080 54.962 54.840 0.069 0.000 0.825 240 L CB 0.507 42.625 42.059 0.097 0.000 1.117 240 L HN 0.055 nan 8.230 nan 0.000 0.456 241 N N 3.016 121.737 118.700 0.036 0.000 2.621 241 N HA 0.061 4.801 4.740 -0.000 0.000 0.237 241 N C 0.765 176.282 175.510 0.011 0.000 0.997 241 N CA -0.432 52.630 53.050 0.020 0.000 0.918 241 N CB 0.689 39.185 38.487 0.015 0.000 1.122 241 N HN 0.560 nan 8.380 nan 0.000 0.510 242 L N 3.486 124.712 121.223 0.006 0.000 2.021 242 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 242 L C 1.291 178.153 176.870 -0.014 0.000 1.074 242 L CA 2.050 56.886 54.840 -0.007 0.000 0.760 242 L CB -0.344 41.709 42.059 -0.010 0.000 0.889 242 L HN 0.485 nan 8.230 nan 0.000 0.433 243 D N -0.772 119.625 120.400 -0.006 0.000 2.117 243 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 243 D C 2.093 178.406 176.300 0.022 0.000 0.987 243 D CA 1.439 55.440 54.000 0.002 0.000 0.829 243 D CB -0.042 40.755 40.800 -0.005 0.000 0.961 243 D HN 0.598 nan 8.370 nan 0.000 0.460 244 E N 0.382 120.591 120.200 0.015 0.000 2.077 244 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 244 E C 2.328 178.947 176.600 0.031 0.000 0.989 244 E CA 0.563 56.988 56.400 0.041 0.000 0.800 244 E CB -0.066 29.646 29.700 0.020 0.000 0.746 244 E HN 0.233 nan 8.360 nan 0.000 0.452 245 I N 0.914 121.461 120.570 -0.039 0.000 2.208 245 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 245 I C 2.541 178.500 176.117 -0.264 0.000 1.097 245 I CA 1.307 62.509 61.300 -0.163 0.000 1.363 245 I CB -0.200 37.730 38.000 -0.118 0.000 1.051 245 I HN 0.043 nan 8.210 nan 0.000 0.413 246 K N 0.057 120.377 120.400 -0.133 0.000 2.097 246 K HA -0.186 4.134 4.320 -0.000 0.000 0.205 246 K C 2.088 178.622 176.600 -0.110 0.000 1.050 246 K CA 1.410 57.620 56.287 -0.128 0.000 0.938 246 K CB -0.251 32.218 32.500 -0.051 0.000 0.718 246 K HN 0.141 nan 8.250 nan 0.000 0.442 247 F N 1.832 121.696 119.950 -0.144 0.000 2.046 247 F HA -0.212 4.315 4.527 -0.000 0.000 0.297 247 F C 1.835 177.549 175.800 -0.143 0.000 1.123 247 F CA 1.476 59.407 58.000 -0.115 0.000 1.199 247 F CB -0.279 38.672 39.000 -0.082 0.000 0.972 247 F HN -0.119 nan 8.300 nan 0.000 0.474 248 I N 0.351 120.759 120.570 -0.269 0.000 2.226 248 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 248 I C 2.658 178.506 176.117 -0.448 0.000 1.100 248 I CA 1.300 62.394 61.300 -0.342 0.000 1.374 248 I CB -0.949 36.938 38.000 -0.188 0.000 1.057 248 I HN 0.254 nan 8.210 nan 0.000 0.413 249 A N 0.130 122.573 122.820 -0.628 0.000 2.024 249 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 249 A C 2.445 179.887 177.584 -0.237 0.000 1.164 249 A CA 2.359 54.092 52.037 -0.507 0.000 0.643 249 A CB -0.583 18.084 19.000 -0.556 0.000 0.806 249 A HN 0.543 nan 8.150 nan 0.000 0.451 250 S N -1.941 113.581 115.700 -0.295 0.000 2.502 250 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 250 S C 1.424 175.872 174.600 -0.252 0.000 1.061 250 S CA 0.644 58.716 58.200 -0.213 0.000 0.935 250 S CB -0.002 63.101 63.200 -0.163 0.000 0.809 250 S HN 0.388 nan 8.310 nan 0.000 0.510 251 E N 1.013 120.943 120.200 -0.451 0.000 2.389 251 E HA 0.377 4.727 4.350 -0.000 0.000 0.199 251 E C 1.755 178.143 176.600 -0.353 0.000 0.978 251 E CA 0.373 56.501 56.400 -0.454 0.000 0.912 251 E CB 0.123 29.345 29.700 -0.796 0.000 0.907 251 E HN 0.602 nan 8.360 nan 0.000 0.494 252 I N -0.298 120.060 120.570 -0.354 0.000 3.136 252 I HA 0.060 4.230 4.170 -0.000 0.000 0.262 252 I C 0.808 176.883 176.117 -0.071 0.000 1.132 252 I CA 0.359 61.553 61.300 -0.177 0.000 1.450 252 I CB 0.401 38.323 38.000 -0.130 0.000 1.315 252 I HN -0.139 nan 8.210 nan 0.000 0.460 253 L N 3.220 124.430 121.223 -0.021 0.000 2.709 253 L HA 0.275 4.615 4.340 -0.000 0.000 0.236 253 L C -1.633 175.287 176.870 0.083 0.000 1.266 253 L CA -1.073 53.813 54.840 0.077 0.000 0.987 253 L CB 0.421 42.611 42.059 0.219 0.000 1.306 253 L HN -0.042 nan 8.230 nan 0.000 0.467 254 P HA -0.141 nan 4.420 nan 0.000 0.222 254 P C 0.343 177.652 177.300 0.015 0.000 1.147 254 P CA 1.171 64.268 63.100 -0.005 0.000 0.790 254 P CB 0.433 32.110 31.700 -0.039 0.000 0.780 255 D N -1.262 119.142 120.400 0.007 0.000 2.349 255 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 255 D C 0.325 176.615 176.300 -0.016 0.000 1.063 255 D CA 0.062 54.056 54.000 -0.010 0.000 0.847 255 D CB 0.067 40.849 40.800 -0.030 0.000 0.933 255 D HN 0.139 nan 8.370 nan 0.000 0.513 256 C N 2.042 121.350 119.300 0.014 0.000 2.330 256 C HA 0.263 4.723 4.460 -0.000 0.000 0.344 256 C C 0.398 175.381 174.990 -0.011 0.000 1.273 256 C CA -0.566 58.416 59.018 -0.061 0.000 1.879 256 C CB 0.094 27.752 27.740 -0.137 0.000 2.376 256 C HN 0.160 nan 8.230 nan 0.000 0.534 257 E N 3.198 123.337 120.200 -0.102 0.000 2.319 257 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 257 E C -1.387 175.084 176.600 -0.214 0.000 1.050 257 E CA -0.077 56.311 56.400 -0.020 0.000 0.878 257 E CB 1.130 30.824 29.700 -0.010 0.000 1.066 257 E HN 0.552 nan 8.360 nan 0.000 0.406 258 F N 0.707 120.649 119.950 -0.013 0.000 2.540 258 F HA 0.328 4.855 4.527 -0.000 0.000 0.317 258 F C 0.127 175.915 175.800 -0.020 0.000 1.104 258 F CA -0.516 57.479 58.000 -0.009 0.000 0.913 258 F CB 2.029 41.021 39.000 -0.013 0.000 1.170 258 F HN 0.405 nan 8.300 nan 0.000 0.450 259 S N 1.189 116.956 115.700 0.112 0.000 2.651 259 S HA 0.981 5.451 4.470 -0.000 0.000 0.279 259 S C -1.118 173.527 174.600 0.076 0.000 1.148 259 S CA -0.939 57.291 58.200 0.050 0.000 0.837 259 S CB 1.848 65.047 63.200 -0.001 0.000 1.138 259 S HN 0.889 nan 8.310 nan 0.000 0.478 260 A N 0.372 123.222 122.820 0.051 0.000 2.354 260 A HA 0.910 5.230 4.320 -0.000 0.000 0.321 260 A C -0.371 177.367 177.584 0.257 0.000 1.125 260 A CA -0.803 51.327 52.037 0.154 0.000 0.799 260 A CB 1.707 20.794 19.000 0.145 0.000 1.293 260 A HN 0.959 nan 8.150 nan 0.000 0.452 261 S N -0.484 115.411 115.700 0.326 0.000 2.532 261 S HA 0.592 5.062 4.470 -0.000 0.000 0.299 261 S C -1.957 172.866 174.600 0.372 0.000 1.105 261 S CA -0.277 58.119 58.200 0.326 0.000 1.018 261 S CB 0.896 64.209 63.200 0.188 0.000 1.021 261 S HN 0.834 nan 8.310 nan 0.000 0.483 262 Y N 3.308 123.707 120.300 0.165 0.000 2.338 262 Y HA 0.649 5.199 4.550 -0.000 0.000 0.328 262 Y C -0.008 175.932 175.900 0.068 0.000 0.965 262 Y CA -0.837 57.244 58.100 -0.032 0.000 1.208 262 Y CB 0.899 39.064 38.460 -0.492 0.000 1.132 262 Y HN 0.697 nan 8.280 nan 0.000 0.469 263 G N 2.804 111.410 108.800 -0.323 0.000 2.389 263 G HA2 0.551 4.511 3.960 -0.000 0.000 0.328 263 G HA3 0.551 4.511 3.960 -0.000 0.000 0.328 263 G C -1.363 173.291 174.900 -0.411 0.000 1.133 263 G CA -0.805 44.152 45.100 -0.239 0.000 0.891 263 G HN 0.857 nan 8.290 nan 0.000 0.485 264 S N 0.310 115.875 115.700 -0.225 0.000 2.720 264 S HA 0.349 4.819 4.470 -0.000 0.000 0.278 264 S C 0.778 175.345 174.600 -0.055 0.000 1.172 264 S CA -0.468 57.646 58.200 -0.143 0.000 1.019 264 S CB 1.647 64.776 63.200 -0.119 0.000 1.049 264 S HN 0.406 nan 8.310 nan 0.000 0.483 265 T N 2.769 117.291 114.554 -0.054 0.000 2.699 265 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 265 T C 1.965 176.594 174.700 -0.118 0.000 1.036 265 T CA 2.273 64.337 62.100 -0.060 0.000 1.147 265 T CB -0.570 68.268 68.868 -0.050 0.000 0.862 265 T HN 0.698 nan 8.240 nan 0.000 0.446 266 S N 1.376 116.997 115.700 -0.132 0.000 2.380 266 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 266 S C 2.214 176.724 174.600 -0.150 0.000 1.043 266 S CA 1.216 59.293 58.200 -0.205 0.000 1.038 266 S CB -0.388 62.751 63.200 -0.102 0.000 0.872 266 S HN 0.659 nan 8.310 nan 0.000 0.456 267 A N 0.074 122.894 122.820 -0.000 0.000 2.308 267 A HA 0.522 4.842 4.320 -0.000 0.000 0.217 267 A C 0.797 178.511 177.584 0.216 0.000 1.216 267 A CA -0.231 51.901 52.037 0.157 0.000 0.864 267 A CB -0.455 18.636 19.000 0.152 0.000 0.902 267 A HN 0.444 nan 8.150 nan 0.000 0.499 268 L N -2.408 118.855 121.223 0.066 0.000 3.843 268 L HA -0.254 4.086 4.340 -0.000 0.000 0.411 268 L C 0.632 177.766 176.870 0.439 0.000 1.205 268 L CA 0.209 55.127 54.840 0.130 0.000 0.945 268 L CB -2.229 39.767 42.059 -0.104 0.000 1.929 268 L HN 0.577 nan 8.230 nan 0.000 0.934 269 G N -0.940 108.041 108.800 0.302 0.000 2.645 269 G HA2 0.732 4.692 3.960 -0.000 0.000 0.292 269 G HA3 0.732 4.692 3.960 -0.000 0.000 0.292 269 G C -0.935 174.063 174.900 0.164 0.000 1.415 269 G CA -0.010 45.279 45.100 0.314 0.000 0.785 269 G HN 0.412 nan 8.290 nan 0.000 0.483 270 V N -2.228 117.800 119.914 0.189 0.000 2.864 270 V HA 0.922 5.042 4.120 -0.000 0.000 0.314 270 V C -0.053 176.258 176.094 0.362 0.000 1.073 270 V CA -0.776 61.642 62.300 0.197 0.000 0.956 270 V CB 1.444 33.373 31.823 0.176 0.000 1.023 270 V HN 0.804 nan 8.190 nan 0.000 0.435 271 S N 2.227 118.175 115.700 0.413 0.000 2.681 271 S HA 0.815 5.285 4.470 -0.000 0.000 0.299 271 S C -0.334 174.618 174.600 0.588 0.000 1.113 271 S CA -0.972 57.607 58.200 0.631 0.000 1.013 271 S CB 1.518 65.121 63.200 0.671 0.000 1.076 271 S HN 1.083 nan 8.310 nan 0.000 0.534 272 R N -0.358 120.484 120.500 0.570 0.000 2.686 272 R HA 0.741 5.081 4.340 -0.000 0.000 0.286 272 R C -0.492 175.939 176.300 0.218 0.000 0.969 272 R CA -0.683 55.589 56.100 0.286 0.000 0.898 272 R CB 1.351 31.629 30.300 -0.036 0.000 1.183 272 R HN 0.624 nan 8.270 nan 0.000 0.456 273 S N 3.129 118.838 115.700 0.015 0.000 2.745 273 S HA 0.470 4.940 4.470 -0.000 0.000 0.292 273 S C 0.235 174.748 174.600 -0.145 0.000 1.133 273 S CA -1.016 57.035 58.200 -0.249 0.000 0.998 273 S CB 0.846 63.719 63.200 -0.544 0.000 1.087 273 S HN 0.523 nan 8.310 nan 0.000 0.551 274 L N 1.164 122.292 121.223 -0.157 0.000 2.436 274 L HA 0.255 4.595 4.340 -0.000 0.000 0.265 274 L C -0.060 176.760 176.870 -0.083 0.000 1.168 274 L CA -1.077 53.703 54.840 -0.100 0.000 0.815 274 L CB 0.114 42.122 42.059 -0.085 0.000 1.109 274 L HN 0.546 nan 8.230 nan 0.000 0.462 275 L N 2.610 123.802 121.223 -0.052 0.000 2.559 275 L HA -0.038 4.302 4.340 -0.000 0.000 0.282 275 L C 0.154 177.017 176.870 -0.011 0.000 1.232 275 L CA 0.811 55.642 54.840 -0.016 0.000 0.885 275 L CB -0.271 41.785 42.059 -0.005 0.000 1.131 275 L HN 0.284 nan 8.230 nan 0.000 0.498 276 I N 3.535 124.120 120.570 0.025 0.000 2.337 276 I HA 0.216 4.386 4.170 -0.000 0.000 0.291 276 I C 0.755 176.876 176.117 0.006 0.000 1.046 276 I CA -0.013 61.289 61.300 0.004 0.000 1.324 276 I CB 0.657 38.665 38.000 0.013 0.000 1.409 276 I HN 0.808 nan 8.210 nan 0.000 0.494 277 T N 0.447 114.990 114.554 -0.018 0.000 2.676 277 T HA 0.248 4.598 4.350 -0.000 0.000 0.269 277 T C 1.123 175.800 174.700 -0.037 0.000 0.952 277 T CA 0.010 62.097 62.100 -0.021 0.000 1.040 277 T CB 1.233 70.094 68.868 -0.011 0.000 1.352 277 T HN 0.463 nan 8.240 nan 0.000 0.554 278 S N -0.093 115.586 115.700 -0.034 0.000 2.447 278 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 278 S C 1.365 175.951 174.600 -0.024 0.000 1.006 278 S CA 0.645 58.826 58.200 -0.032 0.000 0.957 278 S CB -0.603 62.579 63.200 -0.030 0.000 0.773 278 S HN 0.675 nan 8.310 nan 0.000 0.507 279 E N 1.943 122.130 120.200 -0.022 0.000 2.299 279 E HA 0.190 4.540 4.350 -0.000 0.000 0.193 279 E C 0.399 176.986 176.600 -0.022 0.000 0.998 279 E CA 0.136 56.525 56.400 -0.019 0.000 0.851 279 E CB -0.428 29.262 29.700 -0.018 0.000 0.795 279 E HN 0.482 nan 8.360 nan 0.000 0.492 280 S N 2.389 118.073 115.700 -0.027 0.000 2.546 280 S HA 0.004 4.474 4.470 -0.000 0.000 0.290 280 S C 1.048 175.632 174.600 -0.027 0.000 1.290 280 S CA 0.116 58.297 58.200 -0.031 0.000 1.069 280 S CB 0.735 63.911 63.200 -0.040 0.000 0.846 280 S HN 0.130 nan 8.310 nan 0.000 0.495 281 Q N 1.066 120.852 119.800 -0.024 0.000 2.280 281 Q HA 0.237 4.577 4.340 -0.000 0.000 0.228 281 Q C -0.089 175.900 176.000 -0.018 0.000 0.857 281 Q CA 0.527 56.320 55.803 -0.018 0.000 0.939 281 Q CB 0.589 29.319 28.738 -0.013 0.000 1.114 281 Q HN 0.727 nan 8.270 nan 0.000 0.514 282 Q N -0.387 119.398 119.800 -0.026 0.000 2.456 282 Q HA 0.502 4.842 4.340 -0.000 0.000 0.284 282 Q C -1.132 174.835 176.000 -0.055 0.000 1.061 282 Q CA -0.677 55.110 55.803 -0.026 0.000 0.799 282 Q CB 2.932 31.660 28.738 -0.017 0.000 1.445 282 Q HN -0.152 nan 8.270 nan 0.000 0.411 283 V N 2.515 122.392 119.914 -0.063 0.000 2.385 283 V HA 0.417 4.537 4.120 -0.000 0.000 0.269 283 V C -0.376 175.577 176.094 -0.235 0.000 1.043 283 V CA -0.190 62.009 62.300 -0.169 0.000 0.906 283 V CB 0.490 32.233 31.823 -0.134 0.000 0.995 283 V HN 0.551 nan 8.190 nan 0.000 0.467 284 I N 5.682 126.052 120.570 -0.333 0.000 2.436 284 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 284 I C -1.102 174.857 176.117 -0.263 0.000 1.010 284 I CA -0.506 60.691 61.300 -0.172 0.000 1.098 284 I CB 1.721 39.674 38.000 -0.079 0.000 1.266 284 I HN 0.476 nan 8.210 nan 0.000 0.434 285 Y N 4.196 124.519 120.300 0.038 0.000 2.429 285 Y HA 0.471 5.021 4.550 -0.000 0.000 0.342 285 Y C -0.124 175.879 175.900 0.171 0.000 1.004 285 Y CA -1.139 57.027 58.100 0.110 0.000 1.075 285 Y CB 1.302 39.839 38.460 0.127 0.000 1.214 285 Y HN 0.489 nan 8.280 nan 0.000 0.455 286 D N 0.200 120.848 120.400 0.413 0.000 2.419 286 D HA 0.538 5.178 4.640 -0.000 0.000 0.234 286 D C -0.889 175.780 176.300 0.614 0.000 1.014 286 D CA -0.757 53.495 54.000 0.420 0.000 0.919 286 D CB 2.213 43.181 40.800 0.281 0.000 1.366 286 D HN 0.491 nan 8.370 nan 0.000 0.490 287 S N -0.308 115.662 115.700 0.450 0.000 2.648 287 S HA 0.426 4.896 4.470 -0.000 0.000 0.305 287 S C -0.209 174.211 174.600 -0.299 0.000 1.094 287 S CA -0.871 57.440 58.200 0.184 0.000 0.983 287 S CB 1.163 64.453 63.200 0.151 0.000 1.101 287 S HN 0.401 nan 8.310 nan 0.000 0.514 288 F N 3.261 122.510 119.950 -1.168 0.000 2.626 288 F HA 0.365 4.892 4.527 -0.000 0.000 0.374 288 F C 0.805 176.385 175.800 -0.367 0.000 1.184 288 F CA -1.031 56.161 58.000 -1.346 0.000 1.339 288 F CB -1.391 36.898 39.000 -1.184 0.000 1.730 288 F HN 0.693 nan 8.300 nan 0.000 0.650 289 S N 4.019 119.669 115.700 -0.083 0.000 2.564 289 S HA 0.251 4.721 4.470 -0.000 0.000 0.278 289 S C -1.205 173.338 174.600 -0.096 0.000 1.333 289 S CA -1.051 57.129 58.200 -0.033 0.000 1.048 289 S CB 0.875 64.186 63.200 0.185 0.000 0.900 289 S HN 0.390 nan 8.310 nan 0.000 0.505 290 P HA 0.136 nan 4.420 nan 0.000 0.251 290 P C 0.884 177.809 177.300 -0.624 0.000 1.223 290 P CA 0.274 62.959 63.100 -0.692 0.000 0.796 290 P CB -0.058 30.964 31.700 -1.129 0.000 1.068 291 F N 0.911 120.575 119.950 -0.477 0.000 2.126 291 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 291 F C 1.600 177.208 175.800 -0.321 0.000 1.096 291 F CA 1.159 58.969 58.000 -0.318 0.000 1.255 291 F CB -0.626 38.119 39.000 -0.425 0.000 0.997 291 F HN -0.176 nan 8.300 nan 0.000 0.479 292 I N 0.325 120.859 120.570 -0.059 0.000 2.447 292 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 292 I C -0.543 175.458 176.117 -0.192 0.000 1.023 292 I CA -0.593 60.647 61.300 -0.099 0.000 1.083 292 I CB 1.769 39.760 38.000 -0.014 0.000 1.245 292 I HN -0.131 nan 8.210 nan 0.000 0.434 293 T N 1.639 116.061 114.554 -0.221 0.000 2.893 293 T HA 0.641 4.991 4.350 -0.000 0.000 0.293 293 T C -1.018 173.545 174.700 -0.227 0.000 1.027 293 T CA -0.768 61.236 62.100 -0.161 0.000 0.988 293 T CB 1.550 70.401 68.868 -0.028 0.000 1.043 293 T HN 0.210 nan 8.240 nan 0.000 0.461 294 Y N 0.702 121.077 120.300 0.126 0.000 2.446 294 Y HA 0.715 5.265 4.550 -0.000 0.000 0.338 294 Y C 0.139 176.111 175.900 0.120 0.000 1.055 294 Y CA -0.816 57.364 58.100 0.132 0.000 1.101 294 Y CB 1.847 40.397 38.460 0.150 0.000 1.221 294 Y HN 0.765 nan 8.280 nan 0.000 0.460 295 D N 0.295 120.871 120.400 0.293 0.000 2.490 295 D HA 0.695 5.335 4.640 -0.000 0.000 0.232 295 D C -1.707 174.696 176.300 0.172 0.000 1.053 295 D CA -0.444 53.671 54.000 0.192 0.000 0.914 295 D CB 2.362 43.247 40.800 0.142 0.000 1.431 295 D HN 0.243 nan 8.370 nan 0.000 0.483 296 V N 2.270 122.255 119.914 0.117 0.000 2.524 296 V HA 0.494 4.614 4.120 -0.000 0.000 0.297 296 V C -0.268 175.861 176.094 0.058 0.000 1.035 296 V CA -0.782 61.568 62.300 0.084 0.000 0.867 296 V CB 1.492 33.358 31.823 0.072 0.000 1.004 296 V HN 0.498 nan 8.190 nan 0.000 0.426 297 V N 0.881 120.827 119.914 0.053 0.000 3.001 297 V HA 0.716 4.836 4.120 -0.000 0.000 0.314 297 V C -0.380 175.732 176.094 0.031 0.000 1.099 297 V CA -0.919 61.405 62.300 0.040 0.000 0.989 297 V CB 2.083 33.935 31.823 0.049 0.000 1.040 297 V HN 0.793 nan 8.190 nan 0.000 0.434 298 D N 2.198 122.611 120.400 0.022 0.000 2.493 298 D HA 0.150 4.790 4.640 -0.000 0.000 0.240 298 D C 1.537 177.851 176.300 0.023 0.000 1.142 298 D CA 0.944 54.955 54.000 0.018 0.000 0.872 298 D CB 1.552 42.359 40.800 0.012 0.000 1.173 298 D HN 0.985 nan 8.370 nan 0.000 0.467 299 S N 3.697 119.410 115.700 0.021 0.000 2.440 299 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 299 S C 1.579 176.192 174.600 0.021 0.000 1.010 299 S CA 0.582 58.795 58.200 0.023 0.000 0.972 299 S CB -0.162 63.050 63.200 0.019 0.000 0.774 299 S HN 0.560 nan 8.310 nan 0.000 0.501 300 I N 2.090 122.671 120.570 0.018 0.000 2.899 300 I HA 0.024 4.194 4.170 -0.000 0.000 0.257 300 I C 2.801 178.928 176.117 0.017 0.000 1.115 300 I CA 1.643 62.952 61.300 0.016 0.000 1.451 300 I CB -1.877 36.131 38.000 0.012 0.000 1.251 300 I HN 0.555 nan 8.210 nan 0.000 0.456 301 T N -0.466 114.097 114.554 0.015 0.000 3.023 301 T HA 0.227 4.577 4.350 -0.000 0.000 0.266 301 T C 1.420 176.131 174.700 0.018 0.000 1.093 301 T CA 0.876 62.984 62.100 0.014 0.000 1.129 301 T CB -0.013 68.861 68.868 0.009 0.000 0.899 301 T HN 0.454 nan 8.240 nan 0.000 0.491 302 A N -0.111 122.724 122.820 0.024 0.000 2.945 302 A HA -0.164 4.156 4.320 -0.000 0.000 0.263 302 A C 0.420 178.021 177.584 0.028 0.000 1.293 302 A CA 0.990 53.047 52.037 0.032 0.000 0.944 302 A CB -2.104 16.919 19.000 0.039 0.000 1.093 302 A HN 0.610 nan 8.150 nan 0.000 0.786 303 Q N 0.530 120.341 119.800 0.018 0.000 2.259 303 Q HA 0.469 4.809 4.340 -0.000 0.000 0.246 303 Q C 0.360 176.365 176.000 0.007 0.000 0.920 303 Q CA 0.197 56.006 55.803 0.010 0.000 0.895 303 Q CB 0.680 29.419 28.738 0.001 0.000 1.220 303 Q HN 0.479 nan 8.270 nan 0.000 0.439 304 T N 1.410 115.964 114.554 0.001 0.000 2.916 304 T HA 0.240 4.590 4.350 -0.000 0.000 0.303 304 T C 0.730 175.411 174.700 -0.031 0.000 1.025 304 T CA -0.387 61.709 62.100 -0.007 0.000 1.142 304 T CB 0.295 69.152 68.868 -0.019 0.000 0.947 304 T HN 0.447 nan 8.240 nan 0.000 0.544 305 V N 0.736 120.633 119.914 -0.029 0.000 3.513 305 V HA 0.578 4.698 4.120 -0.000 0.000 0.297 305 V C 0.339 176.376 176.094 -0.095 0.000 1.058 305 V CA -1.071 61.206 62.300 -0.037 0.000 1.003 305 V CB 0.704 32.523 31.823 -0.005 0.000 1.236 305 V HN 0.590 nan 8.190 nan 0.000 0.436 306 E N 0.047 120.202 120.200 -0.075 0.000 2.343 306 E HA 0.279 4.629 4.350 -0.000 0.000 0.269 306 E C -0.861 175.716 176.600 -0.038 0.000 1.047 306 E CA -0.225 56.110 56.400 -0.109 0.000 0.874 306 E CB 0.476 30.155 29.700 -0.035 0.000 1.033 306 E HN 0.663 nan 8.360 nan 0.000 0.409 307 Y N 0.552 120.870 120.300 0.029 0.000 2.895 307 Y HA 0.071 4.621 4.550 -0.000 0.000 0.334 307 Y C 1.818 177.732 175.900 0.023 0.000 1.261 307 Y CA 1.504 59.622 58.100 0.030 0.000 1.560 307 Y CB -0.232 38.248 38.460 0.032 0.000 1.253 307 Y HN 0.787 nan 8.280 nan 0.000 0.582 308 G N 1.834 110.751 108.800 0.195 0.000 2.199 308 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 308 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 308 G C 0.102 175.046 174.900 0.073 0.000 0.982 308 G CA 0.043 45.206 45.100 0.106 0.000 0.632 308 G HN 0.559 nan 8.290 nan 0.000 0.529 309 E N 0.120 120.361 120.200 0.069 0.000 2.283 309 E HA 0.492 4.842 4.350 -0.000 0.000 0.271 309 E C 0.435 177.057 176.600 0.038 0.000 1.031 309 E CA -0.845 55.581 56.400 0.042 0.000 0.868 309 E CB 1.193 30.910 29.700 0.028 0.000 1.094 309 E HN 0.323 nan 8.360 nan 0.000 0.401 310 R N 0.871 121.386 120.500 0.025 0.000 2.390 310 R HA 0.432 4.772 4.340 -0.000 0.000 0.291 310 R C -0.282 176.028 176.300 0.016 0.000 1.070 310 R CA 0.052 56.162 56.100 0.017 0.000 1.014 310 R CB 0.672 30.977 30.300 0.009 0.000 1.007 310 R HN 0.623 nan 8.270 nan 0.000 0.466 311 G N 1.976 110.785 108.800 0.016 0.000 2.827 311 G HA2 0.184 4.144 3.960 -0.000 0.000 0.296 311 G HA3 0.184 4.144 3.960 -0.000 0.000 0.296 311 G C -1.426 173.485 174.900 0.019 0.000 1.362 311 G CA -0.843 44.269 45.100 0.019 0.000 0.809 311 G HN 0.553 nan 8.290 nan 0.000 0.522 312 N N -0.355 118.364 118.700 0.031 0.000 2.514 312 N HA 0.400 5.140 4.740 -0.000 0.000 0.277 312 N C 0.025 175.570 175.510 0.059 0.000 1.126 312 N CA -0.258 52.816 53.050 0.040 0.000 0.978 312 N CB 1.784 40.299 38.487 0.046 0.000 1.106 312 N HN 0.208 nan 8.380 nan 0.000 0.461 313 V N 3.938 123.892 119.914 0.067 0.000 2.488 313 V HA 0.236 4.356 4.120 -0.000 0.000 0.277 313 V C 0.246 176.444 176.094 0.173 0.000 1.046 313 V CA -0.251 62.115 62.300 0.111 0.000 0.986 313 V CB 0.283 32.164 31.823 0.096 0.000 0.989 313 V HN 0.424 nan 8.190 nan 0.000 0.475 314 I N 5.848 126.549 120.570 0.219 0.000 2.406 314 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 314 I C -0.189 176.096 176.117 0.280 0.000 0.999 314 I CA -0.520 60.906 61.300 0.210 0.000 1.124 314 I CB 1.623 39.719 38.000 0.159 0.000 1.289 314 I HN 0.329 nan 8.210 nan 0.000 0.441 315 V N 6.056 126.105 119.914 0.225 0.000 2.604 315 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 315 V C -0.319 175.831 176.094 0.093 0.000 1.043 315 V CA -0.028 62.357 62.300 0.142 0.000 0.888 315 V CB 2.346 34.273 31.823 0.173 0.000 0.995 315 V HN 0.903 nan 8.190 nan 0.000 0.429 316 T N 5.051 119.631 114.554 0.043 0.000 2.812 316 T HA 0.408 4.758 4.350 -0.000 0.000 0.282 316 T C -1.097 173.663 174.700 0.101 0.000 0.990 316 T CA -0.130 62.026 62.100 0.093 0.000 0.960 316 T CB 0.619 69.544 68.868 0.095 0.000 0.948 316 T HN 0.841 nan 8.240 nan 0.000 0.438 317 H N 3.200 122.333 119.070 0.105 0.000 2.488 317 H HA 0.687 5.243 4.556 -0.000 0.000 0.322 317 H C -1.051 174.365 175.328 0.146 0.000 1.078 317 H CA -0.767 55.347 56.048 0.109 0.000 1.260 317 H CB 0.538 30.384 29.762 0.141 0.000 1.425 317 H HN 0.380 nan 8.280 nan 0.000 0.471 318 L N 5.545 126.680 121.223 -0.147 0.000 2.404 318 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 318 L C -1.153 175.706 176.870 -0.019 0.000 0.980 318 L CA -0.236 54.605 54.840 0.001 0.000 0.836 318 L CB 1.247 43.301 42.059 -0.007 0.000 1.238 318 L HN 0.914 nan 8.230 nan 0.000 0.408 319 S N 2.913 118.670 115.700 0.095 0.000 2.643 319 S HA 0.558 5.028 4.470 -0.000 0.000 0.270 319 S C -2.667 171.945 174.600 0.019 0.000 1.166 319 S CA -0.983 57.352 58.200 0.224 0.000 0.815 319 S CB 1.880 65.390 63.200 0.518 0.000 1.139 319 S HN 0.293 nan 8.310 nan 0.000 0.472 320 P HA -0.018 nan 4.420 nan 0.000 0.221 320 P C 0.760 177.745 177.300 -0.525 0.000 1.145 320 P CA 1.202 63.684 63.100 -1.030 0.000 0.795 320 P CB -0.046 30.697 31.700 -1.595 0.000 0.775 321 W N -0.781 120.583 121.300 0.106 0.000 2.640 321 W HA 0.488 5.148 4.660 0.000 0.000 0.268 321 W C 0.736 177.404 176.519 0.250 0.000 1.263 321 W CA 0.389 57.813 57.345 0.132 0.000 1.344 321 W CB -0.094 29.443 29.460 0.129 0.000 1.093 321 W HN -0.133 nan 8.180 nan 0.000 0.603 322 A N -0.435 122.656 122.820 0.452 0.000 2.601 322 A HA 0.576 4.896 4.320 -0.000 0.000 0.291 322 A C -2.210 175.391 177.584 0.028 0.000 1.075 322 A CA -0.483 51.642 52.037 0.147 0.000 0.671 322 A CB 1.430 20.336 19.000 -0.157 0.000 1.277 322 A HN -0.040 nan 8.150 nan 0.000 0.417 323 F N 1.205 120.788 119.950 -0.611 0.000 2.671 323 F HA 0.704 5.231 4.527 -0.000 0.000 0.332 323 F C -2.304 173.166 175.800 -0.549 0.000 1.189 323 F CA -1.448 56.146 58.000 -0.675 0.000 0.988 323 F CB 1.190 39.384 39.000 -1.343 0.000 1.258 323 F HN 0.415 nan 8.300 nan 0.000 0.471 324 Y N 6.932 127.136 120.300 -0.159 0.000 2.526 324 Y HA 0.437 4.987 4.550 0.000 0.000 0.328 324 Y C -2.581 173.175 175.900 -0.241 0.000 0.995 324 Y CA -2.758 55.236 58.100 -0.178 0.000 1.304 324 Y CB 1.162 39.608 38.460 -0.023 0.000 1.096 324 Y HN 0.340 nan 8.280 nan 0.000 0.499 325 P HA 0.185 nan 4.420 nan 0.000 0.284 325 P C -0.267 177.076 177.300 0.072 0.000 1.253 325 P CA -0.396 62.600 63.100 -0.173 0.000 0.800 325 P CB 1.206 32.655 31.700 -0.418 0.000 0.961 326 R N -0.197 120.375 120.500 0.120 0.000 3.322 326 R HA -0.101 4.239 4.340 -0.000 0.000 0.253 326 R C -0.459 175.923 176.300 0.136 0.000 0.987 326 R CA 0.278 56.463 56.100 0.142 0.000 0.666 326 R CB -3.004 27.396 30.300 0.168 0.000 1.072 326 R HN 0.347 nan 8.270 nan 0.000 0.447 327 V N 0.792 120.782 119.914 0.127 0.000 2.521 327 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 327 V C 1.367 177.530 176.094 0.115 0.000 1.034 327 V CA 0.018 62.385 62.300 0.111 0.000 1.045 327 V CB 1.462 33.334 31.823 0.082 0.000 0.974 327 V HN 0.449 nan 8.190 nan 0.000 0.480 328 A N 5.609 128.490 122.820 0.101 0.000 2.376 328 A HA 0.369 4.689 4.320 -0.000 0.000 0.298 328 A C 0.458 178.095 177.584 0.089 0.000 1.271 328 A CA -0.454 51.641 52.037 0.096 0.000 0.926 328 A CB -0.228 18.821 19.000 0.081 0.000 1.141 328 A HN 0.799 nan 8.150 nan 0.000 0.539 329 E N 1.581 121.847 120.200 0.110 0.000 2.349 329 E HA 0.163 4.513 4.350 -0.000 0.000 0.262 329 E C 0.199 176.852 176.600 0.089 0.000 1.088 329 E CA -0.350 56.116 56.400 0.110 0.000 0.899 329 E CB 0.764 30.567 29.700 0.170 0.000 1.044 329 E HN 0.598 nan 8.360 nan 0.000 0.420 330 R N 1.323 121.870 120.500 0.080 0.000 2.547 330 R HA 0.132 4.472 4.340 -0.000 0.000 0.258 330 R C -0.502 175.833 176.300 0.058 0.000 1.115 330 R CA 0.110 56.245 56.100 0.059 0.000 1.152 330 R CB 0.089 30.417 30.300 0.048 0.000 1.221 330 R HN 0.314 nan 8.270 nan 0.000 0.539 331 D N 0.158 120.598 120.400 0.067 0.000 2.547 331 D HA 0.196 4.836 4.640 -0.000 0.000 0.231 331 D C -0.029 176.276 176.300 0.010 0.000 1.099 331 D CA -0.349 53.673 54.000 0.037 0.000 0.901 331 D CB 2.163 42.995 40.800 0.054 0.000 1.478 331 D HN -0.008 nan 8.370 nan 0.000 0.471 332 T N -2.425 112.113 114.554 -0.027 0.000 2.942 332 T HA 0.899 5.249 4.350 -0.000 0.000 0.289 332 T C -0.622 174.029 174.700 -0.082 0.000 1.044 332 T CA -0.735 61.345 62.100 -0.032 0.000 1.023 332 T CB 2.076 70.935 68.868 -0.015 0.000 1.123 332 T HN 0.546 nan 8.240 nan 0.000 0.512 333 A N 1.209 123.988 122.820 -0.068 0.000 2.612 333 A HA 0.677 4.997 4.320 -0.000 0.000 0.293 333 A C -1.060 176.507 177.584 -0.029 0.000 1.075 333 A CA -1.031 50.952 52.037 -0.089 0.000 0.680 333 A CB 0.868 19.755 19.000 -0.189 0.000 1.279 333 A HN 0.901 nan 8.150 nan 0.000 0.411 334 I N 1.587 122.151 120.570 -0.009 0.000 2.471 334 I HA 0.216 4.386 4.170 -0.000 0.000 0.286 334 I C 1.100 177.249 176.117 0.053 0.000 1.079 334 I CA 0.158 61.475 61.300 0.027 0.000 1.398 334 I CB 0.710 38.729 38.000 0.032 0.000 1.403 334 I HN 0.624 nan 8.210 nan 0.000 0.530 335 R N 7.330 127.884 120.500 0.090 0.000 2.316 335 R HA 0.476 4.816 4.340 -0.000 0.000 0.314 335 R C -1.313 175.132 176.300 0.241 0.000 1.069 335 R CA -0.185 56.010 56.100 0.158 0.000 0.959 335 R CB 0.367 30.762 30.300 0.158 0.000 0.987 335 R HN 0.621 nan 8.270 nan 0.000 0.446 336 L N 6.292 127.637 121.223 0.203 0.000 2.341 336 L HA 0.514 4.854 4.340 -0.000 0.000 0.267 336 L C -2.173 174.668 176.870 -0.047 0.000 1.009 336 L CA -2.852 52.030 54.840 0.071 0.000 0.819 336 L CB 2.494 44.564 42.059 0.018 0.000 1.323 336 L HN 0.541 nan 8.230 nan 0.000 0.425 337 P HA -0.028 nan 4.420 nan 0.000 0.264 337 P C -0.079 177.168 177.300 -0.088 0.000 1.183 337 P CA 0.131 62.916 63.100 -0.526 0.000 0.763 337 P CB 0.465 31.808 31.700 -0.594 0.000 0.807 338 G N 2.476 111.312 108.800 0.059 0.000 2.667 338 G HA2 0.237 4.197 3.960 -0.000 0.000 0.250 338 G HA3 0.237 4.197 3.960 -0.000 0.000 0.250 338 G C -0.374 174.577 174.900 0.084 0.000 1.212 338 G CA -0.574 44.593 45.100 0.111 0.000 0.874 338 G HN 0.361 nan 8.290 nan 0.000 0.561 339 V N 0.961 120.922 119.914 0.078 0.000 2.644 339 V HA 0.031 4.151 4.120 -0.000 0.000 0.305 339 V C 1.075 177.304 176.094 0.225 0.000 1.053 339 V CA 0.137 62.480 62.300 0.072 0.000 1.186 339 V CB 0.061 31.780 31.823 -0.174 0.000 0.895 339 V HN 0.879 nan 8.190 nan 0.000 0.490 340 S N 3.608 119.416 115.700 0.180 0.000 2.560 340 S HA 0.412 4.882 4.470 -0.000 0.000 0.284 340 S C 1.395 176.141 174.600 0.243 0.000 1.327 340 S CA -0.049 58.255 58.200 0.174 0.000 1.055 340 S CB 0.821 64.085 63.200 0.107 0.000 0.868 340 S HN 2.071 nan 8.310 nan 0.000 0.506 341 G N 0.633 109.514 108.800 0.135 0.000 2.184 341 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 341 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 341 G C -0.203 174.624 174.900 -0.122 0.000 0.975 341 G CA 0.191 45.295 45.100 0.008 0.000 0.642 341 G HN 0.624 nan 8.290 nan 0.000 0.536 342 F N 1.435 121.394 119.950 0.016 0.000 2.469 342 F HA 0.775 5.302 4.527 0.000 0.000 0.332 342 F C 0.761 176.563 175.800 0.003 0.000 1.103 342 F CA -0.659 57.340 58.000 -0.002 0.000 0.979 342 F CB 1.723 40.741 39.000 0.031 0.000 1.137 342 F HN 0.299 nan 8.300 nan 0.000 0.463 343 A N 1.975 124.848 122.820 0.089 0.000 2.425 343 A HA 0.607 4.927 4.320 -0.000 0.000 0.242 343 A C 0.567 178.229 177.584 0.129 0.000 1.077 343 A CA 0.438 52.520 52.037 0.075 0.000 0.781 343 A CB -0.455 18.542 19.000 -0.005 0.000 1.020 343 A HN 1.647 nan 8.150 nan 0.000 0.494 344 G N 1.212 110.090 108.800 0.130 0.000 2.692 344 G HA2 0.075 4.035 3.960 -0.000 0.000 0.686 344 G HA3 0.075 4.035 3.960 -0.000 0.000 0.686 344 G C -0.930 174.100 174.900 0.215 0.000 1.243 344 G CA -0.236 44.962 45.100 0.163 0.000 0.782 344 G HN 0.916 nan 8.290 nan 0.000 0.625 345 D N 0.731 121.285 120.400 0.257 0.000 2.329 345 D HA 0.483 5.123 4.640 -0.000 0.000 0.246 345 D C 1.206 177.673 176.300 0.278 0.000 1.111 345 D CA -0.062 54.101 54.000 0.272 0.000 0.941 345 D CB 0.874 41.841 40.800 0.278 0.000 1.169 345 D HN 0.527 nan 8.370 nan 0.000 0.441 346 R N 0.267 120.891 120.500 0.208 0.000 2.543 346 R HA 0.620 4.960 4.340 -0.000 0.000 0.268 346 R C -0.360 176.026 176.300 0.144 0.000 1.067 346 R CA -0.654 55.560 56.100 0.190 0.000 1.142 346 R CB 0.827 31.200 30.300 0.121 0.000 1.110 346 R HN 0.292 nan 8.270 nan 0.000 0.549 347 L N 0.548 121.846 121.223 0.124 0.000 2.370 347 L HA 0.727 5.067 4.340 -0.000 0.000 0.266 347 L C -0.680 176.270 176.870 0.133 0.000 1.002 347 L CA -0.968 53.897 54.840 0.042 0.000 0.818 347 L CB 2.158 44.108 42.059 -0.181 0.000 1.325 347 L HN 0.654 nan 8.230 nan 0.000 0.418 348 A N 0.434 123.300 122.820 0.076 0.000 2.435 348 A HA 0.676 4.996 4.320 -0.000 0.000 0.304 348 A C -1.095 176.525 177.584 0.060 0.000 1.064 348 A CA -0.453 51.645 52.037 0.101 0.000 0.727 348 A CB 1.140 20.169 19.000 0.047 0.000 1.284 348 A HN 0.821 nan 8.150 nan 0.000 0.415 349 D N 0.477 120.936 120.400 0.098 0.000 2.812 349 D HA -0.146 4.494 4.640 -0.000 0.000 0.237 349 D C -0.201 176.087 176.300 -0.020 0.000 1.162 349 D CA 1.149 55.176 54.000 0.045 0.000 0.740 349 D CB -1.373 39.439 40.800 0.020 0.000 1.000 349 D HN 0.562 nan 8.370 nan 0.000 0.416 350 I N 0.663 121.185 120.570 -0.080 0.000 2.710 350 I HA -0.042 4.128 4.170 -0.000 0.000 0.286 350 I C 1.212 177.261 176.117 -0.113 0.000 1.181 350 I CA 0.938 62.103 61.300 -0.225 0.000 1.430 350 I CB 0.429 38.075 38.000 -0.590 0.000 1.367 350 I HN 0.016 nan 8.210 nan 0.000 0.577 351 E N 7.402 127.548 120.200 -0.090 0.000 2.343 351 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 351 E C -2.494 174.092 176.600 -0.024 0.000 0.895 351 E CA -1.985 54.392 56.400 -0.039 0.000 0.767 351 E CB 2.037 31.725 29.700 -0.021 0.000 1.248 351 E HN 0.304 nan 8.360 nan 0.000 0.440 352 P HA 0.118 nan 4.420 nan 0.000 0.278 352 P C -0.482 176.825 177.300 0.011 0.000 1.238 352 P CA -0.307 62.802 63.100 0.015 0.000 0.794 352 P CB 0.736 32.450 31.700 0.023 0.000 0.955 353 L N 3.593 124.825 121.223 0.016 0.000 2.456 353 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 353 L C 0.858 177.735 176.870 0.012 0.000 1.189 353 L CA 0.860 55.709 54.840 0.014 0.000 0.846 353 L CB -0.095 41.975 42.059 0.019 0.000 1.111 353 L HN 0.490 nan 8.230 nan 0.000 0.475 354 K N 0.000 120.405 120.400 0.008 0.000 2.780 354 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 354 K CA 0.000 56.291 56.287 0.006 0.000 0.838 354 K CB 0.000 32.503 32.500 0.005 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543