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 2i62_1_D DATA FIRST_RESID 6 DATA SEQUENCE FTSKDTYLSH FNPRDYLEKY YSFGSRHCAE NEILRHLLKN LFKIFCLGAV DATA SEQUENCE KGELLIDIGS GPTIYQLLSA CESFTEIIVS DYTDQNLWEL QKWLKKEPGA DATA SEQUENCE FDWSPVVTYV CDLEGNRMKG PEKEEKLRRA IKQVLKCDVT QSQPLGGVSL DATA SEQUENCE PPADCLLSTL CLDAACPDLP AYRTALRNLG SLLKPGGFLV MVDALKSSYY DATA SEQUENCE MIGEQKFSSL PLGWETVRDA VEEAGYTIEQ FEVISQNYSS TTSNNEGLFS DATA SEQUENCE LVGRKPGRS 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.812 175.800 0.020 0.000 0.967 6 F CA 0.000 58.020 58.000 0.034 0.000 1.383 6 F CB 0.000 39.026 39.000 0.043 0.000 1.145 7 T N 4.580 118.763 114.554 -0.618 0.000 2.817 7 T HA 0.303 4.654 4.350 0.001 0.000 0.295 7 T C 0.285 174.484 174.700 -0.835 0.000 0.958 7 T CA 0.303 62.051 62.100 -0.587 0.000 1.157 7 T CB 0.407 69.058 68.868 -0.360 0.000 0.898 7 T HN 0.682 nan 8.240 nan 0.000 0.536 8 S N 3.138 118.609 115.700 -0.382 0.000 2.585 8 S HA 0.137 4.608 4.470 0.001 0.000 0.273 8 S C 1.486 176.074 174.600 -0.021 0.000 1.339 8 S CA -0.866 57.235 58.200 -0.165 0.000 1.028 8 S CB 0.815 64.011 63.200 -0.005 0.000 0.906 8 S HN 0.807 nan 8.310 nan 0.000 0.528 9 K N 0.710 121.110 120.400 -0.000 0.000 2.209 9 K HA -0.147 4.173 4.320 0.001 0.000 0.204 9 K C 0.488 177.236 176.600 0.247 0.000 1.048 9 K CA 1.628 57.900 56.287 -0.024 0.000 0.940 9 K CB -0.431 31.721 32.500 -0.580 0.000 0.729 9 K HN 0.522 nan 8.250 nan 0.000 0.451 10 D N 0.963 121.486 120.400 0.204 0.000 2.269 10 D HA -0.049 4.591 4.640 0.001 0.000 0.208 10 D C 1.395 177.821 176.300 0.209 0.000 0.963 10 D CA 1.016 55.159 54.000 0.238 0.000 0.864 10 D CB -0.036 40.862 40.800 0.164 0.000 0.936 10 D HN 0.232 nan 8.370 nan 0.000 0.505 11 T N -0.393 114.244 114.554 0.138 0.000 2.867 11 T HA -0.134 4.217 4.350 0.001 0.000 0.268 11 T C 1.440 176.239 174.700 0.166 0.000 1.057 11 T CA 0.644 62.775 62.100 0.052 0.000 1.136 11 T CB -0.297 68.444 68.868 -0.211 0.000 0.874 11 T HN 0.214 nan 8.240 nan 0.000 0.466 12 Y N 1.526 121.968 120.300 0.236 0.000 2.114 12 Y HA -0.116 4.435 4.550 0.001 0.000 0.282 12 Y C 2.208 178.260 175.900 0.254 0.000 1.165 12 Y CA 1.081 59.360 58.100 0.297 0.000 1.148 12 Y CB -0.555 37.981 38.460 0.126 0.000 0.972 12 Y HN 0.159 nan 8.280 nan 0.000 0.504 13 L N -0.802 120.625 121.223 0.340 0.000 2.046 13 L HA -0.234 4.107 4.340 0.001 0.000 0.208 13 L C 2.352 179.334 176.870 0.187 0.000 1.077 13 L CA 1.854 56.808 54.840 0.189 0.000 0.747 13 L CB -0.810 41.323 42.059 0.124 0.000 0.896 13 L HN 0.263 nan 8.230 nan 0.000 0.432 14 S N -2.640 113.199 115.700 0.231 0.000 2.558 14 S HA -0.029 4.441 4.470 0.001 0.000 0.217 14 S C 1.238 175.896 174.600 0.096 0.000 0.975 14 S CA 0.198 58.497 58.200 0.165 0.000 0.912 14 S CB -0.126 63.170 63.200 0.161 0.000 0.776 14 S HN 0.489 nan 8.310 nan 0.000 0.526 15 H N -1.120 118.036 119.070 0.143 0.000 3.266 15 H HA 0.413 4.969 4.556 0.001 0.000 0.246 15 H C -0.508 174.986 175.328 0.278 0.000 0.998 15 H CA -0.786 55.347 56.048 0.141 0.000 1.152 15 H CB 0.164 29.933 29.762 0.012 0.000 1.466 15 H HN 0.411 nan 8.280 nan 0.000 0.481 16 F N 3.051 123.178 119.950 0.296 0.000 2.494 16 F HA 0.139 4.667 4.527 0.001 0.000 0.369 16 F C 0.433 176.294 175.800 0.102 0.000 1.098 16 F CA -0.251 57.836 58.000 0.146 0.000 1.154 16 F CB 0.288 39.291 39.000 0.005 0.000 1.103 16 F HN 0.055 nan 8.300 nan 0.000 0.549 17 N N 8.594 127.280 118.700 -0.024 0.000 2.462 17 N HA 0.224 4.964 4.740 0.001 0.000 0.242 17 N C -2.099 173.429 175.510 0.030 0.000 1.010 17 N CA -2.007 51.077 53.050 0.055 0.000 0.939 17 N CB 1.562 40.073 38.487 0.041 0.000 1.127 17 N HN 0.266 nan 8.380 nan 0.000 0.509 18 P HA -0.078 nan 4.420 nan 0.000 0.216 18 P C 1.255 178.669 177.300 0.189 0.000 1.153 18 P CA 0.901 64.179 63.100 0.296 0.000 0.848 18 P CB 0.423 32.292 31.700 0.282 0.000 0.787 19 R N 0.287 120.874 120.500 0.145 0.000 2.081 19 R HA -0.137 4.203 4.340 0.001 0.000 0.235 19 R C 1.931 178.271 176.300 0.067 0.000 1.131 19 R CA 1.776 57.940 56.100 0.106 0.000 0.960 19 R CB -1.594 28.791 30.300 0.142 0.000 0.856 19 R HN 0.028 nan 8.270 nan 0.000 0.436 20 D N -1.191 119.250 120.400 0.070 0.000 2.117 20 D HA -0.182 4.459 4.640 0.001 0.000 0.198 20 D C 1.627 177.957 176.300 0.050 0.000 0.982 20 D CA 1.050 55.080 54.000 0.049 0.000 0.828 20 D CB -0.264 40.558 40.800 0.037 0.000 0.967 20 D HN 0.291 nan 8.370 nan 0.000 0.464 21 Y N 1.010 121.248 120.300 -0.105 0.000 2.097 21 Y HA -0.175 4.376 4.550 0.001 0.000 0.282 21 Y C 2.092 178.024 175.900 0.054 0.000 1.152 21 Y CA 1.541 59.610 58.100 -0.051 0.000 1.136 21 Y CB -0.489 37.853 38.460 -0.196 0.000 0.975 21 Y HN -0.017 nan 8.280 nan 0.000 0.498 22 L N 0.017 121.187 121.223 -0.087 0.000 2.013 22 L HA -0.274 4.066 4.340 0.001 0.000 0.212 22 L C 2.429 179.061 176.870 -0.396 0.000 1.073 22 L CA 2.073 56.614 54.840 -0.498 0.000 0.753 22 L CB -0.708 40.648 42.059 -1.173 0.000 0.890 22 L HN 0.308 nan 8.230 nan 0.000 0.432 23 E N -0.118 120.005 120.200 -0.129 0.000 2.085 23 E HA -0.211 4.140 4.350 0.001 0.000 0.194 23 E C 2.215 178.762 176.600 -0.088 0.000 0.994 23 E CA 0.992 57.437 56.400 0.076 0.000 0.801 23 E CB 0.017 29.788 29.700 0.118 0.000 0.743 23 E HN 0.372 nan 8.360 nan 0.000 0.453 24 K N -0.091 120.160 120.400 -0.248 0.000 2.103 24 K HA -0.089 4.232 4.320 0.001 0.000 0.204 24 K C 1.709 177.784 176.600 -0.874 0.000 1.052 24 K CA 1.218 57.109 56.287 -0.661 0.000 0.945 24 K CB -0.044 32.179 32.500 -0.462 0.000 0.722 24 K HN 0.297 nan 8.250 nan 0.000 0.443 25 Y N -1.988 117.914 120.300 -0.663 0.000 2.535 25 Y HA 0.063 4.614 4.550 0.001 0.000 0.266 25 Y C 0.849 176.185 175.900 -0.940 0.000 1.088 25 Y CA 0.160 57.726 58.100 -0.890 0.000 1.285 25 Y CB 0.570 38.239 38.460 -1.318 0.000 1.166 25 Y HN -0.038 nan 8.280 nan 0.000 0.525 26 Y N -1.849 118.365 120.300 -0.143 0.000 2.626 26 Y HA 0.140 4.691 4.550 0.001 0.000 0.248 26 Y C 1.876 177.838 175.900 0.104 0.000 1.147 26 Y CA -0.199 57.846 58.100 -0.093 0.000 1.219 26 Y CB 0.145 38.490 38.460 -0.191 0.000 1.279 26 Y HN -0.013 nan 8.280 nan 0.000 0.541 27 S N -0.833 115.041 115.700 0.289 0.000 2.522 27 S HA -0.091 4.380 4.470 0.001 0.000 0.227 27 S C 0.716 175.487 174.600 0.284 0.000 0.986 27 S CA 0.030 58.429 58.200 0.332 0.000 0.929 27 S CB -0.485 62.874 63.200 0.266 0.000 0.769 27 S HN 0.332 nan 8.310 nan 0.000 0.529 28 F N 1.742 121.727 119.950 0.058 0.000 3.074 28 F HA -0.131 4.397 4.527 0.001 0.000 0.287 28 F C 0.772 176.578 175.800 0.010 0.000 0.932 28 F CA -0.001 58.013 58.000 0.023 0.000 0.995 28 F CB -1.315 37.712 39.000 0.044 0.000 0.966 28 F HN 0.369 nan 8.300 nan 0.000 0.721 29 G N 0.108 108.924 108.800 0.027 0.000 2.940 29 G HA2 0.442 4.402 3.960 0.001 0.000 0.164 29 G HA3 0.442 4.402 3.960 0.001 0.000 0.164 29 G C 0.849 175.689 174.900 -0.099 0.000 1.326 29 G CA 0.087 45.157 45.100 -0.051 0.000 1.020 29 G HN 0.578 nan 8.290 nan 0.000 0.586 30 S N -1.051 114.597 115.700 -0.088 0.000 2.446 30 S HA 0.180 4.650 4.470 0.001 0.000 0.225 30 S C 1.196 175.725 174.600 -0.118 0.000 1.016 30 S CA 0.119 58.258 58.200 -0.101 0.000 0.943 30 S CB -0.019 63.130 63.200 -0.086 0.000 0.786 30 S HN 0.429 nan 8.310 nan 0.000 0.508 31 R N -0.001 120.404 120.500 -0.159 0.000 2.606 31 R HA 0.510 4.850 4.340 0.001 0.000 0.249 31 R C -0.435 175.729 176.300 -0.227 0.000 1.127 31 R CA -0.668 55.261 56.100 -0.284 0.000 1.133 31 R CB -0.064 29.942 30.300 -0.490 0.000 1.243 31 R HN 0.419 nan 8.270 nan 0.000 0.558 32 H N -1.744 117.285 119.070 -0.069 0.000 2.826 32 H HA -0.178 4.379 4.556 0.001 0.000 0.306 32 H C 0.582 175.870 175.328 -0.068 0.000 1.235 32 H CA 0.042 56.038 56.048 -0.086 0.000 1.150 32 H CB -2.102 27.589 29.762 -0.119 0.000 1.409 32 H HN 0.589 nan 8.280 nan 0.000 0.420 33 C N -0.254 119.053 119.300 0.011 0.000 2.413 33 C HA -0.188 4.272 4.460 0.001 0.000 0.277 33 C C 2.992 177.981 174.990 -0.000 0.000 1.265 33 C CA 1.179 60.192 59.018 -0.008 0.000 1.752 33 C CB -1.124 26.598 27.740 -0.031 0.000 1.998 33 C HN 0.906 nan 8.230 nan 0.000 0.489 34 A N 0.787 123.608 122.820 0.002 0.000 1.898 34 A HA -0.149 4.171 4.320 0.001 0.000 0.216 34 A C 1.929 179.491 177.584 -0.036 0.000 1.181 34 A CA 1.806 53.830 52.037 -0.020 0.000 0.620 34 A CB -0.462 18.538 19.000 -0.000 0.000 0.819 34 A HN 0.535 nan 8.150 nan 0.000 0.442 35 E N 0.870 121.075 120.200 0.008 0.000 2.085 35 E HA -0.155 4.195 4.350 0.001 0.000 0.194 35 E C 1.826 178.416 176.600 -0.016 0.000 0.994 35 E CA 1.456 57.852 56.400 -0.006 0.000 0.801 35 E CB -0.320 29.304 29.700 -0.126 0.000 0.743 35 E HN 0.611 nan 8.360 nan 0.000 0.453 36 N N 0.446 119.179 118.700 0.055 0.000 2.120 36 N HA -0.161 4.579 4.740 0.001 0.000 0.188 36 N C 1.738 177.342 175.510 0.158 0.000 1.024 36 N CA 1.111 54.273 53.050 0.186 0.000 0.852 36 N CB -0.321 38.229 38.487 0.106 0.000 1.003 36 N HN 0.099 nan 8.380 nan 0.000 0.424 37 E N 1.128 121.364 120.200 0.060 0.000 2.051 37 E HA -0.015 4.336 4.350 0.001 0.000 0.192 37 E C 1.992 178.630 176.600 0.064 0.000 0.991 37 E CA 0.760 57.205 56.400 0.075 0.000 0.799 37 E CB -0.367 29.338 29.700 0.009 0.000 0.748 37 E HN 0.347 nan 8.360 nan 0.000 0.449 38 I N -0.036 120.478 120.570 -0.092 0.000 2.163 38 I HA -0.258 3.912 4.170 0.001 0.000 0.243 38 I C 2.269 178.352 176.117 -0.056 0.000 1.085 38 I CA 0.737 61.936 61.300 -0.167 0.000 1.347 38 I CB -0.298 37.461 38.000 -0.402 0.000 1.044 38 I HN 0.211 nan 8.210 nan 0.000 0.408 39 L N 1.053 122.227 121.223 -0.082 0.000 2.042 39 L HA -0.212 4.128 4.340 0.001 0.000 0.210 39 L C 2.585 179.373 176.870 -0.137 0.000 1.076 39 L CA 1.816 56.565 54.840 -0.152 0.000 0.749 39 L CB -0.693 41.218 42.059 -0.247 0.000 0.893 39 L HN 0.096 nan 8.230 nan 0.000 0.432 40 R N -1.446 118.994 120.500 -0.100 0.000 2.091 40 R HA -0.180 4.161 4.340 0.001 0.000 0.238 40 R C 2.303 178.630 176.300 0.045 0.000 1.136 40 R CA 1.681 57.680 56.100 -0.170 0.000 0.959 40 R CB -0.617 29.628 30.300 -0.092 0.000 0.856 40 R HN 0.607 nan 8.270 nan 0.000 0.437 41 H N 0.350 119.429 119.070 0.015 0.000 2.363 41 H HA -0.020 4.537 4.556 0.001 0.000 0.301 41 H C 2.327 177.688 175.328 0.055 0.000 1.074 41 H CA 1.222 57.297 56.048 0.045 0.000 1.354 41 H CB 0.032 29.793 29.762 -0.002 0.000 1.397 41 H HN 0.144 nan 8.280 nan 0.000 0.516 42 L N 0.615 121.931 121.223 0.155 0.000 2.013 42 L HA -0.235 4.105 4.340 0.001 0.000 0.212 42 L C 2.644 179.627 176.870 0.188 0.000 1.073 42 L CA 1.032 55.959 54.840 0.145 0.000 0.753 42 L CB -0.521 41.633 42.059 0.160 0.000 0.890 42 L HN 0.191 nan 8.230 nan 0.000 0.432 43 L N -0.507 120.829 121.223 0.187 0.000 2.046 43 L HA -0.226 4.115 4.340 0.001 0.000 0.208 43 L C 2.683 179.715 176.870 0.270 0.000 1.077 43 L CA 1.411 56.396 54.840 0.242 0.000 0.747 43 L CB -0.516 41.696 42.059 0.255 0.000 0.896 43 L HN 0.215 nan 8.230 nan 0.000 0.432 44 K N -0.032 120.515 120.400 0.245 0.000 2.032 44 K HA -0.168 4.153 4.320 0.001 0.000 0.209 44 K C 1.930 178.664 176.600 0.224 0.000 1.048 44 K CA 1.706 58.137 56.287 0.239 0.000 0.927 44 K CB -0.264 32.309 32.500 0.122 0.000 0.712 44 K HN 0.231 nan 8.250 nan 0.000 0.441 45 N N 0.954 119.738 118.700 0.140 0.000 2.166 45 N HA -0.107 4.634 4.740 0.001 0.000 0.186 45 N C 1.740 177.276 175.510 0.044 0.000 1.019 45 N CA 0.983 54.072 53.050 0.066 0.000 0.856 45 N CB -0.171 38.337 38.487 0.035 0.000 0.993 45 N HN 0.092 nan 8.380 nan 0.000 0.426 46 L N -0.778 120.519 121.223 0.125 0.000 2.109 46 L HA -0.054 4.287 4.340 0.001 0.000 0.207 46 L C 2.011 179.018 176.870 0.229 0.000 1.086 46 L CA 0.558 55.498 54.840 0.166 0.000 0.760 46 L CB -0.380 41.823 42.059 0.242 0.000 0.910 46 L HN 0.098 nan 8.230 nan 0.000 0.437 47 F N 1.288 121.304 119.950 0.110 0.000 2.069 47 F HA -0.257 4.270 4.527 0.000 0.000 0.298 47 F C 2.480 178.309 175.800 0.047 0.000 1.113 47 F CA 1.660 59.713 58.000 0.089 0.000 1.214 47 F CB -0.260 38.774 39.000 0.057 0.000 0.978 47 F HN -0.143 nan 8.300 nan 0.000 0.474 48 K N 0.651 120.858 120.400 -0.321 0.000 2.057 48 K HA -0.148 4.173 4.320 0.001 0.000 0.207 48 K C 2.304 178.695 176.600 -0.348 0.000 1.049 48 K CA 1.894 57.922 56.287 -0.431 0.000 0.931 48 K CB -0.783 31.601 32.500 -0.194 0.000 0.714 48 K HN 0.417 nan 8.250 nan 0.000 0.440 49 I N -0.278 120.115 120.570 -0.294 0.000 2.202 49 I HA -0.240 3.930 4.170 0.001 0.000 0.242 49 I C 1.868 177.711 176.117 -0.457 0.000 1.091 49 I CA 1.304 62.346 61.300 -0.431 0.000 1.368 49 I CB -0.143 37.499 38.000 -0.598 0.000 1.058 49 I HN -0.039 nan 8.210 nan 0.000 0.410 50 F N -0.832 119.037 119.950 -0.133 0.000 2.698 50 F HA 0.005 4.532 4.527 0.001 0.000 0.295 50 F C 2.103 177.837 175.800 -0.111 0.000 1.124 50 F CA 0.417 58.375 58.000 -0.071 0.000 1.426 50 F CB -0.280 38.728 39.000 0.014 0.000 1.120 50 F HN 0.109 nan 8.300 nan 0.000 0.583 51 C N -1.070 118.181 119.300 -0.080 0.000 3.188 51 C HA 0.348 4.809 4.460 0.001 0.000 0.315 51 C C 1.068 175.930 174.990 -0.214 0.000 1.285 51 C CA -0.070 58.868 59.018 -0.132 0.000 1.729 51 C CB -0.311 27.356 27.740 -0.122 0.000 2.257 51 C HN 0.131 nan 8.230 nan 0.000 0.645 52 L N 1.160 122.209 121.223 -0.291 0.000 3.186 52 L HA 0.586 4.927 4.340 0.001 0.000 0.292 52 L C 0.696 177.460 176.870 -0.177 0.000 1.303 52 L CA 0.495 55.188 54.840 -0.246 0.000 0.940 52 L CB 0.013 41.869 42.059 -0.339 0.000 1.358 52 L HN 0.390 nan 8.230 nan 0.000 0.581 53 G N -1.398 107.310 108.800 -0.153 0.000 2.452 53 G HA2 0.355 4.316 3.960 0.001 0.000 0.224 53 G HA3 0.355 4.316 3.960 0.001 0.000 0.224 53 G C 0.132 174.949 174.900 -0.138 0.000 1.208 53 G CA 0.042 45.062 45.100 -0.133 0.000 0.946 53 G HN -0.081 nan 8.290 nan 0.000 0.481 54 A N -0.778 121.950 122.820 -0.154 0.000 2.119 54 A HA 0.425 4.746 4.320 0.001 0.000 0.217 54 A C 1.145 178.548 177.584 -0.302 0.000 1.153 54 A CA 1.307 53.269 52.037 -0.125 0.000 0.692 54 A CB -0.347 18.667 19.000 0.023 0.000 0.799 54 A HN 1.177 nan 8.150 nan 0.000 0.458 55 V N 1.475 121.091 119.914 -0.497 0.000 2.364 55 V HA 0.274 4.395 4.120 0.001 0.000 0.252 55 V C 0.144 176.172 176.094 -0.111 0.000 1.075 55 V CA 0.421 62.377 62.300 -0.575 0.000 1.033 55 V CB -0.680 30.775 31.823 -0.612 0.000 1.116 55 V HN 0.442 nan 8.190 nan 0.000 0.488 56 K N 2.510 122.836 120.400 -0.124 0.000 2.578 56 K HA 0.824 5.145 4.320 0.001 0.000 0.287 56 K C -0.028 176.214 176.600 -0.597 0.000 1.010 56 K CA -0.343 55.617 56.287 -0.546 0.000 0.889 56 K CB 2.739 35.072 32.500 -0.278 0.000 1.514 56 K HN 0.709 nan 8.250 nan 0.000 0.424 57 G N 0.232 108.499 108.800 -0.888 0.000 2.356 57 G HA2 -0.012 3.949 3.960 0.001 0.000 0.266 57 G HA3 -0.012 3.949 3.960 0.001 0.000 0.266 57 G C -0.663 174.140 174.900 -0.162 0.000 1.312 57 G CA -0.458 44.470 45.100 -0.286 0.000 0.922 57 G HN 0.418 nan 8.290 nan 0.000 0.480 58 E N -1.164 119.116 120.200 0.133 0.000 2.132 58 E HA 0.238 4.588 4.350 0.001 0.000 0.193 58 E C 0.427 177.187 176.600 0.266 0.000 0.951 58 E CA 0.426 56.913 56.400 0.144 0.000 0.843 58 E CB 0.324 30.076 29.700 0.087 0.000 0.807 58 E HN 0.313 nan 8.360 nan 0.000 0.467 59 L N 1.441 122.844 121.223 0.300 0.000 2.325 59 L HA 0.449 4.790 4.340 0.001 0.000 0.281 59 L C -1.143 175.775 176.870 0.081 0.000 1.004 59 L CA -0.565 54.380 54.840 0.175 0.000 0.823 59 L CB 1.421 43.532 42.059 0.088 0.000 1.236 59 L HN -0.054 nan 8.230 nan 0.000 0.415 60 L N 5.902 127.061 121.223 -0.107 0.000 2.322 60 L HA 0.660 5.001 4.340 0.001 0.000 0.281 60 L C -1.176 175.575 176.870 -0.199 0.000 1.014 60 L CA -0.395 54.227 54.840 -0.362 0.000 0.815 60 L CB 1.428 43.045 42.059 -0.737 0.000 1.247 60 L HN 0.608 nan 8.230 nan 0.000 0.421 61 I N 3.916 124.387 120.570 -0.165 0.000 2.362 61 I HA 0.280 4.451 4.170 0.001 0.000 0.289 61 I C -1.010 175.024 176.117 -0.139 0.000 0.994 61 I CA -0.512 60.715 61.300 -0.122 0.000 1.158 61 I CB 1.703 39.657 38.000 -0.077 0.000 1.315 61 I HN 0.551 nan 8.210 nan 0.000 0.451 62 D N 7.643 127.954 120.400 -0.149 0.000 2.274 62 D HA 0.388 5.028 4.640 0.001 0.000 0.239 62 D C -0.719 175.499 176.300 -0.137 0.000 1.104 62 D CA -0.256 53.648 54.000 -0.160 0.000 0.840 62 D CB 1.066 41.746 40.800 -0.199 0.000 1.100 62 D HN 0.155 nan 8.370 nan 0.000 0.477 63 I N 3.181 123.674 120.570 -0.128 0.000 2.354 63 I HA 0.385 4.555 4.170 0.001 0.000 0.292 63 I C 1.236 177.270 176.117 -0.139 0.000 0.989 63 I CA -0.539 60.690 61.300 -0.119 0.000 1.188 63 I CB 0.836 38.775 38.000 -0.101 0.000 1.342 63 I HN 0.786 nan 8.210 nan 0.000 0.457 64 G N 4.402 113.111 108.800 -0.152 0.000 2.256 64 G HA2 -0.252 3.709 3.960 0.001 0.000 0.272 64 G HA3 -0.252 3.709 3.960 0.001 0.000 0.272 64 G C 0.825 175.605 174.900 -0.200 0.000 1.076 64 G CA 0.442 45.428 45.100 -0.191 0.000 0.882 64 G HN 0.615 nan 8.290 nan 0.000 0.497 65 S N -0.326 115.259 115.700 -0.193 0.000 2.442 65 S HA 0.243 4.714 4.470 0.001 0.000 0.236 65 S C 2.480 176.968 174.600 -0.187 0.000 1.007 65 S CA 1.346 59.427 58.200 -0.198 0.000 0.965 65 S CB -0.376 62.713 63.200 -0.186 0.000 0.773 65 S HN 2.365 nan 8.310 nan 0.000 0.504 66 G N 2.300 110.961 108.800 -0.232 0.000 2.581 66 G HA2 -0.278 3.683 3.960 0.001 0.000 0.291 66 G HA3 -0.278 3.683 3.960 0.001 0.000 0.291 66 G C -2.190 172.640 174.900 -0.116 0.000 1.277 66 G CA 0.273 45.220 45.100 -0.256 0.000 0.959 66 G HN 0.372 nan 8.290 nan 0.000 0.554 67 P HA 0.216 nan 4.420 nan 0.000 0.258 67 P C 0.485 177.872 177.300 0.144 0.000 1.416 67 P CA 1.104 64.266 63.100 0.104 0.000 0.927 67 P CB -0.059 31.759 31.700 0.197 0.000 1.444 68 T N -1.588 112.985 114.554 0.032 0.000 2.902 68 T HA 0.527 4.877 4.350 0.001 0.000 0.283 68 T C 0.802 175.214 174.700 -0.480 0.000 1.009 68 T CA -0.667 61.380 62.100 -0.088 0.000 1.051 68 T CB 1.138 69.945 68.868 -0.102 0.000 0.999 68 T HN -0.077 nan 8.240 nan 0.000 0.474 69 I N -0.672 119.278 120.570 -1.034 0.000 4.327 69 I HA 0.259 4.430 4.170 0.001 0.000 0.331 69 I C 1.565 177.072 176.117 -1.017 0.000 1.348 69 I CA -0.548 60.121 61.300 -1.052 0.000 1.152 69 I CB -1.004 36.242 38.000 -1.257 0.000 1.151 69 I HN 0.766 nan 8.210 nan 0.000 0.410 70 Y N 2.659 122.316 120.300 -1.073 0.000 2.193 70 Y HA -0.230 4.321 4.550 0.001 0.000 0.285 70 Y C 2.253 177.942 175.900 -0.353 0.000 1.166 70 Y CA 1.798 59.530 58.100 -0.613 0.000 1.181 70 Y CB -1.162 37.080 38.460 -0.363 0.000 0.976 70 Y HN 0.429 nan 8.280 nan 0.000 0.520 71 Q N 1.339 120.291 119.800 -1.414 0.000 2.488 71 Q HA -0.041 4.300 4.340 0.001 0.000 0.211 71 Q C 1.194 176.882 176.000 -0.519 0.000 0.967 71 Q CA 1.328 56.558 55.803 -0.956 0.000 0.926 71 Q CB -0.397 27.752 28.738 -0.981 0.000 0.992 71 Q HN 0.751 nan 8.270 nan 0.000 0.506 72 L N -0.339 120.582 121.223 -0.504 0.000 2.766 72 L HA 0.199 4.539 4.340 0.001 0.000 0.242 72 L C 1.949 178.631 176.870 -0.312 0.000 1.136 72 L CA -0.157 54.432 54.840 -0.417 0.000 0.933 72 L CB 0.061 41.889 42.059 -0.385 0.000 1.241 72 L HN 0.037 nan 8.230 nan 0.000 0.522 73 L N -0.535 120.539 121.223 -0.248 0.000 2.027 73 L HA -0.119 4.221 4.340 0.001 0.000 0.206 73 L C 2.561 179.393 176.870 -0.062 0.000 1.074 73 L CA 1.270 56.031 54.840 -0.132 0.000 0.745 73 L CB -0.313 41.692 42.059 -0.089 0.000 0.898 73 L HN 0.178 nan 8.230 nan 0.000 0.433 74 S N -0.259 115.431 115.700 -0.016 0.000 2.406 74 S HA -0.060 4.410 4.470 0.001 0.000 0.228 74 S C 2.155 176.719 174.600 -0.059 0.000 1.020 74 S CA 0.916 59.164 58.200 0.081 0.000 0.965 74 S CB -0.184 63.180 63.200 0.273 0.000 0.798 74 S HN 0.454 nan 8.310 nan 0.000 0.488 75 A N 1.134 123.704 122.820 -0.417 0.000 1.978 75 A HA -0.184 4.136 4.320 0.001 0.000 0.220 75 A C 2.428 179.864 177.584 -0.247 0.000 1.170 75 A CA 1.656 53.196 52.037 -0.829 0.000 0.636 75 A CB -1.368 16.786 19.000 -1.411 0.000 0.810 75 A HN 0.812 nan 8.150 nan 0.000 0.448 76 C N -1.142 118.061 119.300 -0.163 0.000 2.466 76 C HA 0.100 4.561 4.460 0.001 0.000 0.283 76 C C 1.799 176.785 174.990 -0.007 0.000 1.472 76 C CA 0.686 59.672 59.018 -0.054 0.000 1.765 76 C CB -1.005 26.706 27.740 -0.049 0.000 1.724 76 C HN 0.527 nan 8.230 nan 0.000 0.560 77 E N 1.273 121.474 120.200 0.001 0.000 2.285 77 E HA -0.009 4.341 4.350 0.001 0.000 0.194 77 E C 1.999 178.596 176.600 -0.005 0.000 0.997 77 E CA 0.967 57.378 56.400 0.019 0.000 0.845 77 E CB -0.001 29.733 29.700 0.056 0.000 0.782 77 E HN 0.763 nan 8.360 nan 0.000 0.491 78 S N -0.812 114.884 115.700 -0.007 0.000 2.604 78 S HA 0.237 4.708 4.470 0.001 0.000 0.235 78 S C -0.154 174.176 174.600 -0.449 0.000 1.043 78 S CA -0.324 57.787 58.200 -0.148 0.000 0.997 78 S CB 0.648 63.816 63.200 -0.053 0.000 0.956 78 S HN 0.002 nan 8.310 nan 0.000 0.535 79 F N 1.286 121.210 119.950 -0.043 0.000 2.539 79 F HA 0.296 4.823 4.527 0.001 0.000 0.318 79 F C 1.354 177.130 175.800 -0.039 0.000 1.135 79 F CA -0.825 57.154 58.000 -0.035 0.000 0.915 79 F CB 1.651 40.615 39.000 -0.060 0.000 1.176 79 F HN -0.022 nan 8.300 nan 0.000 0.440 80 T N -2.075 112.540 114.554 0.101 0.000 3.043 80 T HA 0.047 4.397 4.350 0.001 0.000 0.263 80 T C 0.400 175.137 174.700 0.062 0.000 1.094 80 T CA 0.604 62.737 62.100 0.055 0.000 1.127 80 T CB 0.056 68.939 68.868 0.026 0.000 0.905 80 T HN 0.563 nan 8.240 nan 0.000 0.490 81 E N 0.011 120.266 120.200 0.092 0.000 2.234 81 E HA 0.619 4.970 4.350 0.001 0.000 0.266 81 E C -1.528 175.094 176.600 0.035 0.000 0.877 81 E CA -0.861 55.571 56.400 0.054 0.000 0.758 81 E CB 1.509 31.237 29.700 0.047 0.000 1.170 81 E HN 0.391 nan 8.360 nan 0.000 0.415 82 I N 5.316 125.880 120.570 -0.011 0.000 2.465 82 I HA 0.383 4.554 4.170 0.001 0.000 0.291 82 I C -0.513 175.568 176.117 -0.060 0.000 1.014 82 I CA -0.778 60.481 61.300 -0.067 0.000 1.093 82 I CB 1.729 39.667 38.000 -0.103 0.000 1.267 82 I HN 0.473 nan 8.210 nan 0.000 0.431 83 I N 6.622 127.147 120.570 -0.075 0.000 2.377 83 I HA 0.358 4.528 4.170 0.001 0.000 0.293 83 I C -0.185 175.878 176.117 -0.090 0.000 0.987 83 I CA -0.893 60.368 61.300 -0.064 0.000 1.185 83 I CB 1.766 39.735 38.000 -0.052 0.000 1.341 83 I HN 0.279 nan 8.210 nan 0.000 0.455 84 V N 3.069 122.935 119.914 -0.080 0.000 2.630 84 V HA 0.902 5.023 4.120 0.001 0.000 0.305 84 V C -0.127 175.913 176.094 -0.090 0.000 1.046 84 V CA -0.349 61.890 62.300 -0.101 0.000 0.934 84 V CB 1.508 33.267 31.823 -0.106 0.000 1.003 84 V HN 0.825 nan 8.190 nan 0.000 0.451 85 S N 1.344 116.979 115.700 -0.109 0.000 2.537 85 S HA 0.793 5.263 4.470 0.001 0.000 0.270 85 S C -1.325 173.198 174.600 -0.129 0.000 1.142 85 S CA -0.568 57.569 58.200 -0.104 0.000 0.870 85 S CB 2.026 65.175 63.200 -0.085 0.000 1.112 85 S HN 1.079 nan 8.310 nan 0.000 0.466 86 D N -0.792 119.527 120.400 -0.136 0.000 2.609 86 D HA 0.387 5.027 4.640 0.001 0.000 0.239 86 D C -0.318 175.899 176.300 -0.139 0.000 1.229 86 D CA -0.527 53.373 54.000 -0.166 0.000 0.808 86 D CB 1.161 41.824 40.800 -0.229 0.000 1.448 86 D HN 0.483 nan 8.370 nan 0.000 0.433 87 Y N 0.935 121.076 120.300 -0.266 0.000 2.395 87 Y HA 0.182 4.733 4.550 0.001 0.000 0.293 87 Y C 0.426 176.186 175.900 -0.234 0.000 1.123 87 Y CA 1.043 59.005 58.100 -0.230 0.000 1.227 87 Y CB 0.468 38.774 38.460 -0.256 0.000 1.012 87 Y HN 0.236 nan 8.280 nan 0.000 0.552 88 T N 1.532 115.903 114.554 -0.304 0.000 2.738 88 T HA 0.093 4.444 4.350 0.001 0.000 0.298 88 T C 0.274 174.703 174.700 -0.452 0.000 0.962 88 T CA -0.257 61.637 62.100 -0.344 0.000 0.972 88 T CB 1.009 69.698 68.868 -0.298 0.000 0.928 88 T HN 0.216 nan 8.240 nan 0.000 0.474 89 D N 2.077 122.147 120.400 -0.551 0.000 2.133 89 D HA -0.225 4.415 4.640 0.001 0.000 0.192 89 D C 2.378 177.830 176.300 -1.412 0.000 1.001 89 D CA 1.215 54.708 54.000 -0.846 0.000 0.844 89 D CB 0.117 40.451 40.800 -0.776 0.000 0.944 89 D HN 0.621 nan 8.370 nan 0.000 0.447 90 Q N 0.672 119.755 119.800 -1.196 0.000 2.224 90 Q HA -0.146 4.195 4.340 0.001 0.000 0.203 90 Q C 1.325 177.147 176.000 -0.297 0.000 0.970 90 Q CA 1.015 56.308 55.803 -0.850 0.000 0.865 90 Q CB -0.367 28.242 28.738 -0.215 0.000 0.922 90 Q HN 0.261 nan 8.270 nan 0.000 0.445 91 N N 1.366 119.890 118.700 -0.294 0.000 2.084 91 N HA -0.029 4.712 4.740 0.001 0.000 0.190 91 N C 2.094 177.537 175.510 -0.112 0.000 1.030 91 N CA 1.144 54.104 53.050 -0.150 0.000 0.849 91 N CB -0.333 37.995 38.487 -0.265 0.000 1.012 91 N HN 0.264 nan 8.380 nan 0.000 0.423 92 L N -0.537 120.551 121.223 -0.226 0.000 2.046 92 L HA -0.152 4.189 4.340 0.001 0.000 0.208 92 L C 2.271 179.178 176.870 0.062 0.000 1.077 92 L CA 0.918 55.689 54.840 -0.115 0.000 0.747 92 L CB -0.485 41.472 42.059 -0.169 0.000 0.896 92 L HN 0.260 nan 8.230 nan 0.000 0.432 93 W N 0.618 121.944 121.300 0.043 0.000 2.358 93 W HA -0.191 4.469 4.660 0.001 0.000 0.303 93 W C 2.561 179.140 176.519 0.100 0.000 1.208 93 W CA 1.163 58.545 57.345 0.063 0.000 1.274 93 W CB -0.995 28.499 29.460 0.057 0.000 1.138 93 W HN 0.258 nan 8.180 nan 0.000 0.515 94 E N 0.705 121.099 120.200 0.323 0.000 2.051 94 E HA -0.199 4.152 4.350 0.001 0.000 0.192 94 E C 2.126 178.902 176.600 0.293 0.000 0.991 94 E CA 1.206 57.778 56.400 0.286 0.000 0.799 94 E CB -0.734 29.111 29.700 0.243 0.000 0.748 94 E HN -0.008 nan 8.360 nan 0.000 0.449 95 L N 0.711 122.076 121.223 0.236 0.000 2.042 95 L HA -0.206 4.135 4.340 0.001 0.000 0.210 95 L C 2.216 179.262 176.870 0.294 0.000 1.076 95 L CA 1.830 56.815 54.840 0.241 0.000 0.749 95 L CB -0.710 41.421 42.059 0.120 0.000 0.893 95 L HN 0.223 nan 8.230 nan 0.000 0.432 96 Q N -0.328 119.616 119.800 0.240 0.000 2.124 96 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 96 Q C 2.204 178.326 176.000 0.204 0.000 0.977 96 Q CA 1.478 57.405 55.803 0.205 0.000 0.850 96 Q CB -0.191 28.663 28.738 0.194 0.000 0.901 96 Q HN 0.580 nan 8.270 nan 0.000 0.429 97 K N -0.700 119.845 120.400 0.242 0.000 2.063 97 K HA -0.207 4.114 4.320 0.001 0.000 0.208 97 K C 1.820 178.570 176.600 0.251 0.000 1.048 97 K CA 1.567 57.987 56.287 0.222 0.000 0.928 97 K CB -0.343 32.306 32.500 0.247 0.000 0.713 97 K HN 0.226 nan 8.250 nan 0.000 0.442 98 W N 1.700 123.112 121.300 0.187 0.000 2.407 98 W HA -0.069 4.591 4.660 0.001 0.000 0.305 98 W C 1.602 178.197 176.519 0.127 0.000 1.196 98 W CA 1.029 58.496 57.345 0.202 0.000 1.311 98 W CB -0.198 29.455 29.460 0.321 0.000 1.135 98 W HN -0.098 nan 8.180 nan 0.000 0.514 99 L N 0.627 121.993 121.223 0.240 0.000 2.079 99 L HA -0.222 4.119 4.340 0.001 0.000 0.210 99 L C 1.945 178.743 176.870 -0.119 0.000 1.081 99 L CA 1.541 56.393 54.840 0.020 0.000 0.752 99 L CB -0.730 41.411 42.059 0.137 0.000 0.896 99 L HN -0.092 nan 8.230 nan 0.000 0.433 100 K N 0.118 120.491 120.400 -0.046 0.000 2.437 100 K HA 0.071 4.391 4.320 0.001 0.000 0.198 100 K C -0.018 176.531 176.600 -0.085 0.000 1.024 100 K CA -0.128 56.129 56.287 -0.051 0.000 1.148 100 K CB 0.262 32.765 32.500 0.005 0.000 0.860 100 K HN 0.098 nan 8.250 nan 0.000 0.515 101 K N 1.740 122.041 120.400 -0.166 0.000 3.156 101 K HA -0.217 4.103 4.320 0.001 0.000 0.266 101 K C -0.927 175.640 176.600 -0.054 0.000 0.966 101 K CA 0.756 56.949 56.287 -0.157 0.000 0.719 101 K CB -1.287 31.118 32.500 -0.158 0.000 1.333 101 K HN 0.405 nan 8.250 nan 0.000 0.468 102 E N 0.488 120.686 120.200 -0.003 0.000 2.349 102 E HA 0.163 4.514 4.350 0.001 0.000 0.265 102 E C -2.242 174.386 176.600 0.046 0.000 1.064 102 E CA -2.125 54.292 56.400 0.028 0.000 0.886 102 E CB 0.570 30.302 29.700 0.053 0.000 1.036 102 E HN 0.004 nan 8.360 nan 0.000 0.413 103 P HA 0.029 nan 4.420 nan 0.000 0.268 103 P C 0.402 177.744 177.300 0.069 0.000 1.204 103 P CA 0.604 63.731 63.100 0.045 0.000 0.768 103 P CB 0.511 32.230 31.700 0.031 0.000 0.842 104 G N 1.413 110.260 108.800 0.078 0.000 2.157 104 G HA2 -0.151 3.809 3.960 0.001 0.000 0.248 104 G HA3 -0.151 3.809 3.960 0.001 0.000 0.248 104 G C 0.451 175.443 174.900 0.153 0.000 0.979 104 G CA -0.066 45.094 45.100 0.100 0.000 0.650 104 G HN 0.851 nan 8.290 nan 0.000 0.529 105 A N -0.162 122.765 122.820 0.178 0.000 2.445 105 A HA 0.577 4.898 4.320 0.001 0.000 0.242 105 A C 0.312 178.081 177.584 0.308 0.000 1.075 105 A CA -0.005 52.206 52.037 0.288 0.000 0.777 105 A CB 0.232 19.421 19.000 0.315 0.000 1.013 105 A HN 1.350 nan 8.150 nan 0.000 0.493 106 F N 1.360 121.433 119.950 0.206 0.000 2.563 106 F HA 0.175 4.702 4.527 0.001 0.000 0.363 106 F C 0.582 176.392 175.800 0.017 0.000 1.123 106 F CA 0.246 58.253 58.000 0.013 0.000 1.307 106 F CB 0.521 39.412 39.000 -0.182 0.000 1.115 106 F HN 0.614 nan 8.300 nan 0.000 0.592 107 D N 5.312 125.189 120.400 -0.870 0.000 2.365 107 D HA 0.049 4.689 4.640 0.001 0.000 0.237 107 D C -0.149 175.793 176.300 -0.597 0.000 1.190 107 D CA -0.061 53.633 54.000 -0.510 0.000 0.867 107 D CB 0.007 40.569 40.800 -0.396 0.000 1.050 107 D HN 0.560 nan 8.370 nan 0.000 0.491 108 W N 2.429 123.732 121.300 0.006 0.000 3.290 108 W HA 0.060 4.720 4.660 0.001 0.000 0.287 108 W C 2.199 178.778 176.519 0.100 0.000 1.288 108 W CA -0.347 57.038 57.345 0.067 0.000 1.725 108 W CB 0.248 29.684 29.460 -0.040 0.000 1.103 108 W HN 0.323 nan 8.180 nan 0.000 0.670 109 S N 1.444 117.302 115.700 0.263 0.000 2.368 109 S HA -0.224 4.247 4.470 0.001 0.000 0.226 109 S C -0.614 174.126 174.600 0.234 0.000 1.044 109 S CA 1.553 59.889 58.200 0.226 0.000 1.062 109 S CB -1.739 61.549 63.200 0.148 0.000 0.931 109 S HN 0.143 nan 8.310 nan 0.000 0.440 110 P HA -0.029 nan 4.420 nan 0.000 0.215 110 P C 1.567 179.139 177.300 0.453 0.000 1.153 110 P CA 0.745 64.054 63.100 0.349 0.000 0.853 110 P CB -0.161 31.774 31.700 0.392 0.000 0.788 111 V N -0.458 119.657 119.914 0.336 0.000 2.307 111 V HA -0.193 3.928 4.120 0.001 0.000 0.245 111 V C 2.490 178.716 176.094 0.221 0.000 1.045 111 V CA 1.725 64.118 62.300 0.155 0.000 1.024 111 V CB -1.284 30.689 31.823 0.250 0.000 0.651 111 V HN -0.044 nan 8.190 nan 0.000 0.449 112 V N 0.004 120.064 119.914 0.243 0.000 2.332 112 V HA -0.291 3.830 4.120 0.001 0.000 0.248 112 V C 2.580 178.776 176.094 0.170 0.000 1.055 112 V CA 2.643 65.054 62.300 0.186 0.000 1.038 112 V CB -1.179 30.770 31.823 0.210 0.000 0.651 112 V HN 0.612 nan 8.190 nan 0.000 0.450 113 T N -1.060 113.613 114.554 0.198 0.000 2.720 113 T HA -0.252 4.098 4.350 0.001 0.000 0.268 113 T C 1.741 176.538 174.700 0.161 0.000 1.037 113 T CA 2.097 64.294 62.100 0.163 0.000 1.144 113 T CB -0.400 68.571 68.868 0.172 0.000 0.864 113 T HN 0.546 nan 8.240 nan 0.000 0.444 114 Y N 1.681 122.057 120.300 0.126 0.000 2.097 114 Y HA -0.201 4.350 4.550 0.002 0.000 0.282 114 Y C 2.396 178.303 175.900 0.012 0.000 1.152 114 Y CA 1.051 59.215 58.100 0.106 0.000 1.136 114 Y CB -0.591 37.973 38.460 0.175 0.000 0.975 114 Y HN -0.027 nan 8.280 nan 0.000 0.498 115 V N -1.292 118.705 119.914 0.137 0.000 2.295 115 V HA -0.384 3.736 4.120 0.001 0.000 0.246 115 V C 2.602 178.642 176.094 -0.089 0.000 1.049 115 V CA 1.811 64.121 62.300 0.016 0.000 1.024 115 V CB -1.157 30.713 31.823 0.078 0.000 0.648 115 V HN 0.611 nan 8.190 nan 0.000 0.447 116 C N 0.370 119.652 119.300 -0.029 0.000 2.398 116 C HA -0.208 4.252 4.460 0.001 0.000 0.276 116 C C 2.540 177.459 174.990 -0.119 0.000 1.222 116 C CA 1.297 60.287 59.018 -0.047 0.000 1.746 116 C CB -1.168 26.575 27.740 0.004 0.000 2.039 116 C HN 0.626 nan 8.230 nan 0.000 0.470 117 D N 0.736 121.043 120.400 -0.154 0.000 2.117 117 D HA -0.096 4.544 4.640 0.001 0.000 0.197 117 D C 2.047 178.136 176.300 -0.351 0.000 0.987 117 D CA 0.980 54.845 54.000 -0.224 0.000 0.829 117 D CB -0.575 40.080 40.800 -0.243 0.000 0.961 117 D HN 0.441 nan 8.370 nan 0.000 0.460 118 L N 0.523 121.448 121.223 -0.496 0.000 2.079 118 L HA -0.175 4.166 4.340 0.001 0.000 0.210 118 L C 1.855 178.141 176.870 -0.973 0.000 1.081 118 L CA 1.298 55.687 54.840 -0.752 0.000 0.752 118 L CB -0.368 41.215 42.059 -0.793 0.000 0.896 118 L HN 0.034 nan 8.230 nan 0.000 0.433 119 E N -0.356 119.478 120.200 -0.609 0.000 2.494 119 E HA 0.059 4.410 4.350 0.001 0.000 0.193 119 E C 1.037 177.556 176.600 -0.135 0.000 1.074 119 E CA 0.423 56.630 56.400 -0.322 0.000 0.867 119 E CB 0.164 29.824 29.700 -0.066 0.000 0.924 119 E HN 0.530 nan 8.360 nan 0.000 0.502 120 G N 2.056 110.751 108.800 -0.175 0.000 2.171 120 G HA2 -0.345 3.616 3.960 0.001 0.000 0.238 120 G HA3 -0.345 3.616 3.960 0.001 0.000 0.238 120 G C 0.002 174.867 174.900 -0.058 0.000 1.039 120 G CA 0.048 45.094 45.100 -0.089 0.000 0.759 120 G HN 0.441 nan 8.290 nan 0.000 0.501 121 N N -1.411 117.247 118.700 -0.070 0.000 2.710 121 N HA -0.231 4.510 4.740 0.001 0.000 0.249 121 N C 1.722 177.221 175.510 -0.018 0.000 1.059 121 N CA 1.005 54.031 53.050 -0.041 0.000 0.720 121 N CB -0.064 38.401 38.487 -0.037 0.000 0.983 121 N HN 0.562 nan 8.380 nan 0.000 0.544 122 R N -0.425 120.068 120.500 -0.011 0.000 2.237 122 R HA 0.021 4.362 4.340 0.001 0.000 0.219 122 R C 1.094 177.398 176.300 0.007 0.000 1.080 122 R CA 1.216 57.318 56.100 0.003 0.000 0.995 122 R CB -0.550 29.758 30.300 0.014 0.000 0.875 122 R HN 0.676 nan 8.270 nan 0.000 0.462 123 M N -2.251 117.353 119.600 0.005 0.000 2.755 123 M HA 0.533 5.014 4.480 0.001 0.000 0.273 123 M C -0.987 175.322 176.300 0.016 0.000 1.278 123 M CA -1.069 54.239 55.300 0.013 0.000 0.819 123 M CB 2.172 34.784 32.600 0.021 0.000 1.694 123 M HN -0.432 nan 8.290 nan 0.000 0.460 124 K N 0.316 120.731 120.400 0.025 0.000 2.185 124 K HA 0.517 4.837 4.320 0.001 0.000 0.240 124 K C 0.968 177.599 176.600 0.052 0.000 0.983 124 K CA 0.045 56.352 56.287 0.034 0.000 0.873 124 K CB 1.625 34.143 32.500 0.031 0.000 1.118 124 K HN 0.950 nan 8.250 nan 0.000 0.441 125 G N 2.220 111.061 108.800 0.069 0.000 2.672 125 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 125 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 125 G C -1.166 173.796 174.900 0.103 0.000 1.238 125 G CA 0.964 46.123 45.100 0.100 0.000 0.791 125 G HN 0.450 nan 8.290 nan 0.000 0.606 126 P HA -0.110 nan 4.420 nan 0.000 0.216 126 P C 1.638 178.968 177.300 0.049 0.000 1.154 126 P CA 1.755 64.891 63.100 0.061 0.000 0.865 126 P CB -0.125 31.598 31.700 0.040 0.000 0.789 127 E N -0.528 119.699 120.200 0.045 0.000 2.072 127 E HA -0.202 4.148 4.350 0.001 0.000 0.191 127 E C 2.014 178.643 176.600 0.047 0.000 0.985 127 E CA 1.019 57.441 56.400 0.036 0.000 0.801 127 E CB -0.309 29.408 29.700 0.029 0.000 0.750 127 E HN 0.136 nan 8.360 nan 0.000 0.452 128 K N 1.762 122.200 120.400 0.064 0.000 2.025 128 K HA -0.150 4.170 4.320 0.001 0.000 0.207 128 K C 1.808 178.476 176.600 0.113 0.000 1.049 128 K CA 1.466 57.799 56.287 0.076 0.000 0.933 128 K CB -0.038 32.509 32.500 0.079 0.000 0.714 128 K HN 0.046 nan 8.250 nan 0.000 0.438 129 E N 0.011 120.307 120.200 0.160 0.000 2.118 129 E HA -0.220 4.130 4.350 0.001 0.000 0.195 129 E C 1.888 178.552 176.600 0.106 0.000 0.992 129 E CA 1.373 57.920 56.400 0.247 0.000 0.804 129 E CB -0.058 29.794 29.700 0.253 0.000 0.741 129 E HN 0.306 nan 8.360 nan 0.000 0.458 130 E N 1.018 121.240 120.200 0.038 0.000 2.072 130 E HA -0.126 4.225 4.350 0.001 0.000 0.190 130 E C 1.816 178.424 176.600 0.013 0.000 0.982 130 E CA 0.942 57.337 56.400 -0.008 0.000 0.803 130 E CB -0.013 29.678 29.700 -0.014 0.000 0.755 130 E HN 0.058 nan 8.360 nan 0.000 0.453 131 K N -0.159 120.261 120.400 0.033 0.000 2.032 131 K HA -0.186 4.135 4.320 0.001 0.000 0.209 131 K C 2.032 178.655 176.600 0.040 0.000 1.048 131 K CA 1.357 57.662 56.287 0.031 0.000 0.927 131 K CB -0.256 32.262 32.500 0.030 0.000 0.712 131 K HN 0.130 nan 8.250 nan 0.000 0.441 132 L N 1.564 122.831 121.223 0.075 0.000 1.994 132 L HA -0.133 4.208 4.340 0.001 0.000 0.208 132 L C 2.180 179.110 176.870 0.101 0.000 1.071 132 L CA 1.621 56.515 54.840 0.089 0.000 0.745 132 L CB -0.528 41.617 42.059 0.144 0.000 0.892 132 L HN 0.122 nan 8.230 nan 0.000 0.431 133 R N -0.672 119.890 120.500 0.103 0.000 2.113 133 R HA -0.199 4.142 4.340 0.001 0.000 0.244 133 R C 2.313 178.619 176.300 0.010 0.000 1.142 133 R CA 2.122 58.236 56.100 0.024 0.000 0.953 133 R CB -0.376 29.855 30.300 -0.114 0.000 0.860 133 R HN 0.434 nan 8.270 nan 0.000 0.438 134 R N -0.210 120.293 120.500 0.005 0.000 2.115 134 R HA -0.048 4.292 4.340 0.001 0.000 0.230 134 R C 2.231 178.537 176.300 0.010 0.000 1.111 134 R CA 1.191 57.293 56.100 0.003 0.000 0.976 134 R CB -0.239 30.062 30.300 0.001 0.000 0.870 134 R HN 0.217 nan 8.270 nan 0.000 0.445 135 A N 1.407 124.236 122.820 0.015 0.000 1.968 135 A HA 0.009 4.330 4.320 0.001 0.000 0.217 135 A C 1.236 178.824 177.584 0.006 0.000 1.169 135 A CA 0.489 52.533 52.037 0.012 0.000 0.638 135 A CB -0.104 18.900 19.000 0.007 0.000 0.812 135 A HN 0.115 nan 8.150 nan 0.000 0.446 136 I N 0.995 121.572 120.570 0.011 0.000 2.347 136 I HA 0.056 4.226 4.170 0.001 0.000 0.294 136 I C 0.708 176.831 176.117 0.009 0.000 1.090 136 I CA -0.416 60.888 61.300 0.007 0.000 1.314 136 I CB 0.907 38.924 38.000 0.029 0.000 1.423 136 I HN 0.124 nan 8.210 nan 0.000 0.503 137 K N 4.675 125.076 120.400 0.001 0.000 2.242 137 K HA 0.215 4.536 4.320 0.001 0.000 0.200 137 K C 0.404 177.005 176.600 0.003 0.000 1.050 137 K CA 0.679 56.968 56.287 0.004 0.000 0.981 137 K CB 0.294 32.796 32.500 0.003 0.000 0.795 137 K HN 0.576 nan 8.250 nan 0.000 0.477 138 Q N 0.054 119.853 119.800 -0.003 0.000 2.379 138 Q HA 0.418 4.759 4.340 0.001 0.000 0.278 138 Q C -1.519 174.476 176.000 -0.008 0.000 1.068 138 Q CA -0.600 55.201 55.803 -0.003 0.000 0.816 138 Q CB 3.310 32.043 28.738 -0.008 0.000 1.387 138 Q HN -0.226 nan 8.270 nan 0.000 0.413 139 V N 3.860 123.773 119.914 -0.001 0.000 2.357 139 V HA 0.445 4.566 4.120 0.001 0.000 0.281 139 V C -0.718 175.366 176.094 -0.017 0.000 1.015 139 V CA -0.410 61.886 62.300 -0.007 0.000 0.827 139 V CB 0.925 32.759 31.823 0.019 0.000 1.018 139 V HN 0.563 nan 8.190 nan 0.000 0.432 140 L N 2.837 124.037 121.223 -0.038 0.000 2.333 140 L HA 0.660 5.001 4.340 0.001 0.000 0.269 140 L C -0.030 176.800 176.870 -0.067 0.000 1.010 140 L CA -1.179 53.636 54.840 -0.042 0.000 0.818 140 L CB 2.053 44.091 42.059 -0.036 0.000 1.306 140 L HN 0.362 nan 8.230 nan 0.000 0.430 141 K N 1.493 121.850 120.400 -0.071 0.000 2.401 141 K HA 0.289 4.609 4.320 0.001 0.000 0.278 141 K C -0.692 175.874 176.600 -0.055 0.000 1.018 141 K CA -0.039 56.192 56.287 -0.093 0.000 0.981 141 K CB 0.357 32.797 32.500 -0.100 0.000 0.933 141 K HN 0.734 nan 8.250 nan 0.000 0.477 142 C N 1.407 120.685 119.300 -0.037 0.000 3.090 142 C HA 0.777 5.238 4.460 0.001 0.000 0.305 142 C C -1.424 173.627 174.990 0.102 0.000 1.292 142 C CA -1.053 57.968 59.018 0.004 0.000 1.482 142 C CB 1.694 29.414 27.740 -0.033 0.000 1.897 142 C HN 0.818 nan 8.230 nan 0.000 0.469 143 D N 1.123 121.568 120.400 0.076 0.000 2.479 143 D HA 0.296 4.936 4.640 0.001 0.000 0.246 143 D C 0.803 177.087 176.300 -0.026 0.000 1.336 143 D CA -0.287 53.752 54.000 0.065 0.000 0.967 143 D CB 1.878 42.761 40.800 0.139 0.000 1.275 143 D HN 1.027 nan 8.370 nan 0.000 0.577 144 V N 2.099 121.970 119.914 -0.072 0.000 3.026 144 V HA -0.079 4.042 4.120 0.001 0.000 0.265 144 V C 1.645 177.700 176.094 -0.066 0.000 1.121 144 V CA 2.122 64.377 62.300 -0.074 0.000 1.142 144 V CB -1.328 30.437 31.823 -0.096 0.000 0.730 144 V HN 0.659 nan 8.190 nan 0.000 0.503 145 T N -3.310 111.203 114.554 -0.068 0.000 3.113 145 T HA 0.115 4.465 4.350 0.001 0.000 0.256 145 T C 0.839 175.520 174.700 -0.031 0.000 1.131 145 T CA 0.079 62.148 62.100 -0.051 0.000 1.074 145 T CB -0.177 68.658 68.868 -0.054 0.000 0.944 145 T HN 0.536 nan 8.240 nan 0.000 0.516 146 Q N 1.672 121.458 119.800 -0.023 0.000 2.230 146 Q HA 0.404 4.745 4.340 0.001 0.000 0.253 146 Q C 1.304 177.298 176.000 -0.010 0.000 0.919 146 Q CA 0.013 55.811 55.803 -0.008 0.000 0.908 146 Q CB 1.862 30.604 28.738 0.007 0.000 1.245 146 Q HN 0.450 nan 8.270 nan 0.000 0.437 147 S N 1.458 117.154 115.700 -0.007 0.000 2.447 147 S HA -0.112 4.358 4.470 0.001 0.000 0.233 147 S C 0.383 174.979 174.600 -0.006 0.000 1.006 147 S CA 0.772 58.968 58.200 -0.007 0.000 0.957 147 S CB 0.156 63.353 63.200 -0.005 0.000 0.773 147 S HN 0.566 nan 8.310 nan 0.000 0.507 148 Q N 1.344 121.143 119.800 -0.003 0.000 2.571 148 Q HA 0.365 4.706 4.340 0.001 0.000 0.243 148 Q C -2.253 173.746 176.000 -0.003 0.000 1.055 148 Q CA -2.192 53.609 55.803 -0.003 0.000 0.815 148 Q CB 1.773 30.511 28.738 -0.000 0.000 1.151 148 Q HN 0.247 nan 8.270 nan 0.000 0.519 149 P HA -0.149 nan 4.420 nan 0.000 0.218 149 P C 0.387 177.683 177.300 -0.006 0.000 1.149 149 P CA 1.087 64.181 63.100 -0.010 0.000 0.817 149 P CB 0.330 32.016 31.700 -0.024 0.000 0.785 150 L N -1.921 119.296 121.223 -0.011 0.000 2.653 150 L HA 0.316 4.657 4.340 0.001 0.000 0.232 150 L C 1.295 178.162 176.870 -0.006 0.000 1.169 150 L CA 0.357 55.190 54.840 -0.012 0.000 0.951 150 L CB -1.059 40.989 42.059 -0.018 0.000 1.181 150 L HN 0.106 nan 8.230 nan 0.000 0.460 151 G N -0.055 108.746 108.800 0.001 0.000 2.155 151 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 151 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 151 G C 0.936 175.837 174.900 0.002 0.000 0.983 151 G CA 0.191 45.293 45.100 0.004 0.000 0.676 151 G HN 0.719 nan 8.290 nan 0.000 0.528 152 G N -2.211 106.588 108.800 -0.000 0.000 2.141 152 G HA2 0.060 4.020 3.960 0.001 0.000 0.242 152 G HA3 0.060 4.020 3.960 0.001 0.000 0.242 152 G C 1.033 175.933 174.900 -0.001 0.000 0.982 152 G CA 1.159 46.259 45.100 -0.000 0.000 0.662 152 G HN 2.269 nan 8.290 nan 0.000 0.527 153 V N -0.915 118.998 119.914 -0.002 0.000 2.788 153 V HA 0.527 4.648 4.120 0.001 0.000 0.307 153 V C 0.931 177.024 176.094 -0.002 0.000 1.069 153 V CA 0.387 62.685 62.300 -0.002 0.000 1.173 153 V CB 1.127 32.948 31.823 -0.005 0.000 0.925 153 V HN 0.565 nan 8.190 nan 0.000 0.492 154 S N 6.019 121.718 115.700 -0.001 0.000 2.414 154 S HA 0.575 5.045 4.470 0.001 0.000 0.290 154 S C -0.229 174.372 174.600 0.000 0.000 1.160 154 S CA -0.271 57.929 58.200 0.000 0.000 1.069 154 S CB -0.668 62.533 63.200 0.001 0.000 1.012 154 S HN 0.593 nan 8.310 nan 0.000 0.510 155 L N 4.088 125.311 121.223 0.000 0.000 2.371 155 L HA 0.561 4.902 4.340 0.001 0.000 0.262 155 L C -2.198 174.675 176.870 0.005 0.000 1.006 155 L CA -2.425 52.416 54.840 0.002 0.000 0.818 155 L CB 1.373 43.431 42.059 -0.002 0.000 1.354 155 L HN 0.327 nan 8.230 nan 0.000 0.415 156 P HA 0.236 nan 4.420 nan 0.000 0.271 156 P C -2.546 174.762 177.300 0.014 0.000 1.218 156 P CA -1.042 62.065 63.100 0.013 0.000 0.780 156 P CB -0.377 31.334 31.700 0.019 0.000 0.901 157 P HA 0.087 nan 4.420 nan 0.000 0.264 157 P C -0.472 176.846 177.300 0.031 0.000 1.183 157 P CA 0.314 63.425 63.100 0.017 0.000 0.763 157 P CB 0.210 31.918 31.700 0.013 0.000 0.807 158 A N 2.909 125.747 122.820 0.030 0.000 2.371 158 A HA 0.128 4.449 4.320 0.001 0.000 0.257 158 A C 1.116 178.750 177.584 0.084 0.000 1.089 158 A CA -0.241 51.822 52.037 0.044 0.000 0.794 158 A CB 0.129 19.136 19.000 0.012 0.000 1.029 158 A HN 0.542 nan 8.150 nan 0.000 0.488 159 D N -0.369 120.123 120.400 0.154 0.000 2.249 159 D HA 0.026 4.667 4.640 0.001 0.000 0.205 159 D C 0.196 176.675 176.300 0.299 0.000 0.962 159 D CA 1.126 55.281 54.000 0.258 0.000 0.860 159 D CB 0.246 41.300 40.800 0.423 0.000 0.955 159 D HN 0.450 nan 8.370 nan 0.000 0.505 160 C N 0.955 120.334 119.300 0.132 0.000 2.782 160 C HA 0.560 5.021 4.460 0.001 0.000 0.328 160 C C -1.680 173.271 174.990 -0.065 0.000 1.145 160 C CA -0.891 58.152 59.018 0.043 0.000 1.358 160 C CB 0.685 28.318 27.740 -0.179 0.000 1.841 160 C HN 0.061 nan 8.230 nan 0.000 0.477 161 L N 5.686 126.907 121.223 -0.003 0.000 2.305 161 L HA 0.774 5.115 4.340 0.001 0.000 0.284 161 L C -0.640 176.203 176.870 -0.046 0.000 1.013 161 L CA -0.214 54.602 54.840 -0.040 0.000 0.819 161 L CB 1.321 43.373 42.059 -0.011 0.000 1.227 161 L HN 0.766 nan 8.230 nan 0.000 0.417 162 L N 4.011 125.187 121.223 -0.078 0.000 2.325 162 L HA 0.806 5.146 4.340 0.001 0.000 0.278 162 L C -0.560 176.253 176.870 -0.095 0.000 1.023 162 L CA 0.290 55.092 54.840 -0.063 0.000 0.811 162 L CB 1.935 43.954 42.059 -0.067 0.000 1.249 162 L HN 0.622 nan 8.230 nan 0.000 0.431 163 S N 1.910 117.555 115.700 -0.091 0.000 2.668 163 S HA 0.658 5.129 4.470 0.001 0.000 0.277 163 S C -1.011 173.528 174.600 -0.103 0.000 1.170 163 S CA -0.254 57.884 58.200 -0.104 0.000 0.994 163 S CB 0.823 63.967 63.200 -0.093 0.000 1.051 163 S HN 0.898 nan 8.310 nan 0.000 0.484 164 T N 2.382 116.867 114.554 -0.115 0.000 2.786 164 T HA 0.607 4.957 4.350 0.001 0.000 0.283 164 T C 0.507 175.178 174.700 -0.049 0.000 0.992 164 T CA -0.729 61.319 62.100 -0.087 0.000 0.954 164 T CB 0.613 69.430 68.868 -0.085 0.000 0.934 164 T HN 0.895 nan 8.240 nan 0.000 0.440 165 L N 1.107 122.304 121.223 -0.044 0.000 3.717 165 L HA -0.238 4.102 4.340 0.001 0.000 0.414 165 L C 1.398 178.232 176.870 -0.061 0.000 1.228 165 L CA 0.394 55.215 54.840 -0.031 0.000 0.918 165 L CB -2.041 40.024 42.059 0.009 0.000 1.865 165 L HN 0.967 nan 8.230 nan 0.000 0.922 166 C N -1.258 118.015 119.300 -0.046 0.000 2.341 166 C HA 0.191 4.651 4.460 0.001 0.000 0.372 166 C C 2.361 177.350 174.990 -0.001 0.000 1.430 166 C CA 0.551 59.525 59.018 -0.074 0.000 2.316 166 C CB -0.266 27.403 27.740 -0.118 0.000 2.416 166 C HN 0.551 nan 8.230 nan 0.000 0.583 167 L N 1.259 122.510 121.223 0.047 0.000 2.046 167 L HA -0.081 4.259 4.340 0.001 0.000 0.208 167 L C 2.192 179.219 176.870 0.262 0.000 1.077 167 L CA 1.965 56.860 54.840 0.092 0.000 0.747 167 L CB -0.930 41.126 42.059 -0.006 0.000 0.896 167 L HN 0.384 nan 8.230 nan 0.000 0.432 168 D N 0.266 120.862 120.400 0.327 0.000 2.149 168 D HA -0.153 4.488 4.640 0.001 0.000 0.198 168 D C 2.186 178.668 176.300 0.303 0.000 0.990 168 D CA 1.461 55.654 54.000 0.322 0.000 0.839 168 D CB 0.048 41.013 40.800 0.275 0.000 0.948 168 D HN 0.296 nan 8.370 nan 0.000 0.460 169 A N 0.724 123.703 122.820 0.265 0.000 1.898 169 A HA 0.034 4.354 4.320 0.001 0.000 0.216 169 A C 2.203 179.973 177.584 0.310 0.000 1.181 169 A CA 1.863 54.099 52.037 0.332 0.000 0.620 169 A CB -0.553 18.631 19.000 0.306 0.000 0.819 169 A HN 0.222 nan 8.150 nan 0.000 0.442 170 A N -1.961 120.974 122.820 0.192 0.000 2.206 170 A HA 0.248 4.569 4.320 0.001 0.000 0.211 170 A C 0.672 178.463 177.584 0.344 0.000 1.158 170 A CA 0.702 52.835 52.037 0.160 0.000 0.761 170 A CB -0.647 18.339 19.000 -0.022 0.000 0.801 170 A HN 0.486 nan 8.150 nan 0.000 0.473 171 C N 0.109 119.633 119.300 0.373 0.000 2.369 171 C HA 0.476 4.936 4.460 0.001 0.000 0.322 171 C C -1.420 173.584 174.990 0.023 0.000 1.258 171 C CA -0.948 58.172 59.018 0.169 0.000 1.487 171 C CB 1.728 29.590 27.740 0.204 0.000 2.165 171 C HN 0.372 nan 8.230 nan 0.000 0.483 172 P HA 0.014 nan 4.420 nan 0.000 0.225 172 P C -0.151 177.040 177.300 -0.181 0.000 1.156 172 P CA 1.435 64.167 63.100 -0.614 0.000 0.787 172 P CB 0.216 31.253 31.700 -1.104 0.000 0.802 173 D N -3.058 117.271 120.400 -0.118 0.000 2.713 173 D HA 0.041 4.681 4.640 0.001 0.000 0.306 173 D C 0.400 176.702 176.300 0.004 0.000 1.299 173 D CA -0.793 53.177 54.000 -0.049 0.000 0.823 173 D CB -0.025 40.734 40.800 -0.067 0.000 1.353 173 D HN -0.280 nan 8.370 nan 0.000 0.447 174 L N 0.001 121.223 121.223 -0.003 0.000 2.109 174 L HA 0.210 4.551 4.340 0.001 0.000 0.207 174 L C -1.122 175.790 176.870 0.070 0.000 1.086 174 L CA 1.618 56.474 54.840 0.027 0.000 0.760 174 L CB -1.523 40.522 42.059 -0.022 0.000 0.910 174 L HN 0.373 nan 8.230 nan 0.000 0.437 175 P HA -0.163 nan 4.420 nan 0.000 0.216 175 P C 1.537 178.854 177.300 0.029 0.000 1.150 175 P CA 1.985 65.099 63.100 0.023 0.000 0.837 175 P CB -0.157 31.540 31.700 -0.005 0.000 0.786 176 A N -1.765 121.062 122.820 0.012 0.000 1.930 176 A HA -0.219 4.101 4.320 0.001 0.000 0.217 176 A C 2.257 179.874 177.584 0.055 0.000 1.175 176 A CA 1.301 53.336 52.037 -0.003 0.000 0.627 176 A CB -1.822 17.132 19.000 -0.076 0.000 0.815 176 A HN 0.155 nan 8.150 nan 0.000 0.443 177 Y N 0.525 120.813 120.300 -0.021 0.000 2.145 177 Y HA -0.198 4.353 4.550 0.001 0.000 0.286 177 Y C 2.556 178.463 175.900 0.012 0.000 1.145 177 Y CA 2.038 60.142 58.100 0.007 0.000 1.148 177 Y CB -0.203 38.268 38.460 0.019 0.000 0.981 177 Y HN 0.244 nan 8.280 nan 0.000 0.507 178 R N -1.024 119.574 120.500 0.163 0.000 2.105 178 R HA -0.158 4.182 4.340 0.001 0.000 0.239 178 R C 2.137 178.440 176.300 0.006 0.000 1.135 178 R CA 1.901 58.047 56.100 0.077 0.000 0.967 178 R CB -0.704 29.647 30.300 0.084 0.000 0.861 178 R HN 0.294 nan 8.270 nan 0.000 0.442 179 T N 0.741 115.294 114.554 -0.002 0.000 2.777 179 T HA -0.073 4.277 4.350 0.001 0.000 0.266 179 T C 1.944 176.618 174.700 -0.042 0.000 1.040 179 T CA 1.263 63.353 62.100 -0.017 0.000 1.141 179 T CB -0.188 68.670 68.868 -0.016 0.000 0.868 179 T HN 0.380 nan 8.240 nan 0.000 0.444 180 A N 1.357 124.131 122.820 -0.076 0.000 1.908 180 A HA -0.039 4.282 4.320 0.001 0.000 0.218 180 A C 2.289 179.797 177.584 -0.126 0.000 1.181 180 A CA 1.298 53.268 52.037 -0.112 0.000 0.627 180 A CB -0.915 17.991 19.000 -0.157 0.000 0.818 180 A HN 0.476 nan 8.150 nan 0.000 0.445 181 L N -0.994 120.132 121.223 -0.163 0.000 2.046 181 L HA -0.213 4.128 4.340 0.001 0.000 0.208 181 L C 2.839 179.710 176.870 0.003 0.000 1.077 181 L CA 1.903 56.676 54.840 -0.110 0.000 0.747 181 L CB -0.499 41.505 42.059 -0.092 0.000 0.896 181 L HN 0.535 nan 8.230 nan 0.000 0.432 182 R N 0.309 120.814 120.500 0.008 0.000 2.081 182 R HA -0.171 4.170 4.340 0.001 0.000 0.235 182 R C 2.073 178.380 176.300 0.012 0.000 1.131 182 R CA 1.782 57.898 56.100 0.026 0.000 0.960 182 R CB -0.165 30.142 30.300 0.012 0.000 0.856 182 R HN 0.359 nan 8.270 nan 0.000 0.436 183 N N 1.011 119.705 118.700 -0.010 0.000 2.084 183 N HA -0.152 4.589 4.740 0.001 0.000 0.190 183 N C 1.890 177.393 175.510 -0.011 0.000 1.030 183 N CA 1.297 54.338 53.050 -0.015 0.000 0.849 183 N CB -0.336 38.133 38.487 -0.029 0.000 1.012 183 N HN 0.253 nan 8.380 nan 0.000 0.423 184 L N 0.278 121.490 121.223 -0.018 0.000 2.042 184 L HA -0.107 4.233 4.340 0.001 0.000 0.210 184 L C 2.340 179.228 176.870 0.029 0.000 1.076 184 L CA 1.399 56.231 54.840 -0.012 0.000 0.749 184 L CB -1.069 40.967 42.059 -0.038 0.000 0.893 184 L HN 0.246 nan 8.230 nan 0.000 0.432 185 G N -0.108 108.733 108.800 0.069 0.000 2.485 185 G HA2 -0.326 3.635 3.960 0.001 0.000 0.221 185 G HA3 -0.326 3.635 3.960 0.001 0.000 0.221 185 G C 1.743 176.668 174.900 0.042 0.000 1.115 185 G CA 1.099 46.261 45.100 0.102 0.000 0.751 185 G HN 0.542 nan 8.290 nan 0.000 0.567 186 S N 0.164 115.875 115.700 0.020 0.000 2.442 186 S HA 0.066 4.537 4.470 0.001 0.000 0.236 186 S C 2.076 176.680 174.600 0.005 0.000 1.007 186 S CA 0.830 59.034 58.200 0.006 0.000 0.965 186 S CB -0.225 62.975 63.200 -0.000 0.000 0.773 186 S HN 0.320 nan 8.310 nan 0.000 0.504 187 L N 0.020 121.248 121.223 0.009 0.000 2.567 187 L HA 0.442 4.783 4.340 0.001 0.000 0.225 187 L C 0.317 177.195 176.870 0.014 0.000 1.119 187 L CA -0.160 54.683 54.840 0.005 0.000 0.871 187 L CB 0.014 42.070 42.059 -0.005 0.000 1.036 187 L HN 0.295 nan 8.230 nan 0.000 0.459 188 L N 1.127 122.366 121.223 0.026 0.000 2.329 188 L HA 0.329 4.670 4.340 0.001 0.000 0.279 188 L C 0.244 177.126 176.870 0.020 0.000 1.014 188 L CA -0.529 54.334 54.840 0.038 0.000 0.814 188 L CB 1.208 43.315 42.059 0.079 0.000 1.257 188 L HN 0.049 nan 8.230 nan 0.000 0.424 189 K N 4.414 124.824 120.400 0.017 0.000 2.319 189 K HA 0.379 4.699 4.320 0.001 0.000 0.265 189 K C -2.467 174.115 176.600 -0.030 0.000 1.000 189 K CA -1.357 54.929 56.287 -0.003 0.000 0.943 189 K CB -0.103 32.401 32.500 0.007 0.000 0.950 189 K HN 0.344 nan 8.250 nan 0.000 0.485 190 P HA -0.028 nan 4.420 nan 0.000 0.264 190 P C 0.496 177.742 177.300 -0.089 0.000 1.193 190 P CA 1.207 64.264 63.100 -0.070 0.000 0.763 190 P CB 0.642 32.308 31.700 -0.057 0.000 0.810 191 G N 1.840 110.563 108.800 -0.129 0.000 2.176 191 G HA2 -0.172 3.788 3.960 0.001 0.000 0.253 191 G HA3 -0.172 3.788 3.960 0.001 0.000 0.253 191 G C 0.652 175.354 174.900 -0.330 0.000 0.979 191 G CA -0.116 44.871 45.100 -0.189 0.000 0.641 191 G HN 0.878 nan 8.290 nan 0.000 0.530 192 G N -0.812 107.849 108.800 -0.231 0.000 2.563 192 G HA2 0.591 4.552 3.960 0.001 0.000 0.283 192 G HA3 0.591 4.552 3.960 0.001 0.000 0.283 192 G C -0.506 174.206 174.900 -0.313 0.000 1.309 192 G CA -0.707 44.258 45.100 -0.226 0.000 1.022 192 G HN 0.308 nan 8.290 nan 0.000 0.501 193 F N -1.046 118.989 119.950 0.141 0.000 2.495 193 F HA 0.464 4.992 4.527 0.001 0.000 0.327 193 F C -0.035 175.811 175.800 0.077 0.000 1.103 193 F CA -0.795 57.279 58.000 0.123 0.000 0.949 193 F CB 2.183 41.252 39.000 0.116 0.000 1.142 193 F HN 0.242 nan 8.300 nan 0.000 0.457 194 L N 4.503 125.860 121.223 0.224 0.000 2.287 194 L HA 0.710 5.050 4.340 0.001 0.000 0.287 194 L C -1.173 175.693 176.870 -0.006 0.000 1.022 194 L CA -0.513 54.330 54.840 0.004 0.000 0.814 194 L CB 1.099 42.949 42.059 -0.348 0.000 1.217 194 L HN 0.355 nan 8.230 nan 0.000 0.420 195 V N 6.698 126.598 119.914 -0.023 0.000 2.357 195 V HA 0.528 4.648 4.120 0.001 0.000 0.284 195 V C -0.005 176.050 176.094 -0.064 0.000 1.018 195 V CA -0.355 61.901 62.300 -0.073 0.000 0.841 195 V CB 1.281 33.027 31.823 -0.128 0.000 0.991 195 V HN 0.900 nan 8.190 nan 0.000 0.437 196 M N 5.367 124.934 119.600 -0.055 0.000 2.464 196 M HA 0.783 5.264 4.480 0.001 0.000 0.308 196 M C -1.684 174.502 176.300 -0.190 0.000 1.127 196 M CA -0.412 54.863 55.300 -0.041 0.000 0.913 196 M CB 2.226 34.894 32.600 0.114 0.000 1.689 196 M HN 0.428 nan 8.290 nan 0.000 0.445 197 V N 3.323 123.046 119.914 -0.319 0.000 2.709 197 V HA 0.682 4.802 4.120 0.001 0.000 0.308 197 V C -1.109 174.597 176.094 -0.647 0.000 1.062 197 V CA -0.547 61.403 62.300 -0.584 0.000 0.901 197 V CB 2.159 33.827 31.823 -0.258 0.000 1.003 197 V HN 0.862 nan 8.190 nan 0.000 0.425 198 D N 1.460 121.226 120.400 -1.056 0.000 2.622 198 D HA 0.626 5.267 4.640 0.001 0.000 0.255 198 D C -0.426 175.781 176.300 -0.155 0.000 1.246 198 D CA -0.158 53.602 54.000 -0.400 0.000 0.795 198 D CB 2.536 43.340 40.800 0.007 0.000 1.369 198 D HN 0.756 nan 8.370 nan 0.000 0.425 199 A N 1.110 123.982 122.820 0.087 0.000 2.445 199 A HA 0.471 4.792 4.320 0.001 0.000 0.242 199 A C -0.121 177.624 177.584 0.268 0.000 1.075 199 A CA 0.133 52.281 52.037 0.185 0.000 0.777 199 A CB 0.121 19.256 19.000 0.225 0.000 1.013 199 A HN 0.453 nan 8.150 nan 0.000 0.493 200 L N 1.936 123.312 121.223 0.254 0.000 2.295 200 L HA 0.353 4.694 4.340 0.001 0.000 0.285 200 L C 0.584 177.556 176.870 0.171 0.000 1.035 200 L CA -0.612 54.381 54.840 0.255 0.000 0.806 200 L CB 1.274 43.501 42.059 0.280 0.000 1.214 200 L HN 0.964 nan 8.230 nan 0.000 0.426 201 K N 0.221 120.703 120.400 0.137 0.000 3.088 201 K HA -0.183 4.138 4.320 0.001 0.000 0.273 201 K C 0.085 176.738 176.600 0.089 0.000 1.111 201 K CA 0.542 56.887 56.287 0.097 0.000 0.803 201 K CB -1.211 31.340 32.500 0.085 0.000 1.226 201 K HN 0.560 nan 8.250 nan 0.000 0.485 202 S N 0.543 116.307 115.700 0.107 0.000 2.499 202 S HA 0.354 4.825 4.470 0.001 0.000 0.279 202 S C 1.029 175.690 174.600 0.102 0.000 1.219 202 S CA -0.000 58.246 58.200 0.077 0.000 1.062 202 S CB 1.394 64.661 63.200 0.111 0.000 0.978 202 S HN 0.335 nan 8.310 nan 0.000 0.489 203 S N 3.386 119.133 115.700 0.078 0.000 2.523 203 S HA 0.314 4.784 4.470 0.001 0.000 0.217 203 S C -0.128 174.652 174.600 0.301 0.000 0.996 203 S CA -0.357 57.953 58.200 0.183 0.000 0.921 203 S CB -0.326 62.990 63.200 0.194 0.000 0.829 203 S HN 0.982 nan 8.310 nan 0.000 0.495 204 Y N -1.050 119.353 120.300 0.170 0.000 2.677 204 Y HA 0.696 5.247 4.550 0.001 0.000 0.334 204 Y C -1.448 174.606 175.900 0.256 0.000 1.196 204 Y CA -2.338 55.859 58.100 0.162 0.000 1.059 204 Y CB 0.234 38.725 38.460 0.052 0.000 1.315 204 Y HN 0.196 nan 8.280 nan 0.000 0.455 205 Y N 0.734 121.243 120.300 0.349 0.000 2.588 205 Y HA 0.884 5.435 4.550 0.001 0.000 0.343 205 Y C -1.515 174.643 175.900 0.430 0.000 1.065 205 Y CA -1.837 56.425 58.100 0.269 0.000 1.038 205 Y CB 1.823 40.352 38.460 0.115 0.000 1.297 205 Y HN 0.636 nan 8.280 nan 0.000 0.467 206 M N 3.743 123.602 119.600 0.432 0.000 2.528 206 M HA 0.493 4.974 4.480 0.001 0.000 0.321 206 M C -1.233 175.285 176.300 0.364 0.000 1.153 206 M CA -0.817 54.649 55.300 0.278 0.000 0.951 206 M CB 1.861 34.582 32.600 0.202 0.000 1.705 206 M HN 0.790 nan 8.290 nan 0.000 0.451 207 I N 1.859 122.596 120.570 0.280 0.000 2.464 207 I HA 0.444 4.615 4.170 0.001 0.000 0.277 207 I C 1.046 177.231 176.117 0.112 0.000 1.040 207 I CA -0.246 61.194 61.300 0.234 0.000 1.153 207 I CB 0.855 38.955 38.000 0.168 0.000 1.274 207 I HN 0.983 nan 8.210 nan 0.000 0.469 208 G N 5.300 114.140 108.800 0.067 0.000 2.634 208 G HA2 -0.320 3.641 3.960 0.001 0.000 0.318 208 G HA3 -0.320 3.641 3.960 0.001 0.000 0.318 208 G C 0.711 175.627 174.900 0.026 0.000 1.207 208 G CA 0.507 45.629 45.100 0.037 0.000 0.987 208 G HN 0.632 nan 8.290 nan 0.000 0.547 209 E N 1.272 121.477 120.200 0.008 0.000 2.479 209 E HA 0.073 4.423 4.350 0.001 0.000 0.193 209 E C 0.366 176.928 176.600 -0.062 0.000 1.049 209 E CA 0.071 56.457 56.400 -0.024 0.000 0.870 209 E CB 0.202 29.887 29.700 -0.026 0.000 0.944 209 E HN 0.420 nan 8.360 nan 0.000 0.492 210 Q N 1.569 121.341 119.800 -0.046 0.000 2.279 210 Q HA 0.220 4.560 4.340 0.001 0.000 0.256 210 Q C -0.354 175.489 176.000 -0.261 0.000 0.937 210 Q CA 0.081 55.786 55.803 -0.163 0.000 0.933 210 Q CB 1.695 30.404 28.738 -0.048 0.000 1.189 210 Q HN -0.007 nan 8.270 nan 0.000 0.417 211 K N 2.989 123.099 120.400 -0.483 0.000 2.206 211 K HA 0.482 4.802 4.320 0.001 0.000 0.264 211 K C -1.297 174.826 176.600 -0.795 0.000 0.967 211 K CA -0.357 55.661 56.287 -0.447 0.000 0.844 211 K CB 0.643 32.914 32.500 -0.380 0.000 1.099 211 K HN 0.301 nan 8.250 nan 0.000 0.441 212 F N 1.781 121.452 119.950 -0.466 0.000 2.507 212 F HA 0.222 4.750 4.527 0.001 0.000 0.325 212 F C 0.553 176.185 175.800 -0.280 0.000 1.116 212 F CA -0.687 56.984 58.000 -0.549 0.000 0.930 212 F CB 1.997 40.400 39.000 -0.994 0.000 1.146 212 F HN 0.513 nan 8.300 nan 0.000 0.447 213 S N 1.419 117.144 115.700 0.040 0.000 2.593 213 S HA 0.614 5.085 4.470 0.001 0.000 0.269 213 S C -0.200 174.597 174.600 0.328 0.000 1.334 213 S CA -0.475 57.828 58.200 0.172 0.000 1.015 213 S CB 1.564 64.841 63.200 0.129 0.000 0.912 213 S HN 0.666 nan 8.310 nan 0.000 0.541 214 S N 0.798 116.699 115.700 0.335 0.000 2.546 214 S HA 0.502 4.972 4.470 0.001 0.000 0.274 214 S C -1.333 173.426 174.600 0.265 0.000 1.121 214 S CA -0.864 57.538 58.200 0.337 0.000 0.887 214 S CB 1.115 64.519 63.200 0.339 0.000 1.094 214 S HN 0.888 nan 8.310 nan 0.000 0.474 215 L N 5.627 126.996 121.223 0.242 0.000 2.325 215 L HA 0.544 4.885 4.340 0.001 0.000 0.284 215 L C -2.120 174.817 176.870 0.111 0.000 1.089 215 L CA -1.686 53.252 54.840 0.162 0.000 0.836 215 L CB 0.770 42.916 42.059 0.145 0.000 1.184 215 L HN 0.435 nan 8.230 nan 0.000 0.444 216 P HA 0.107 nan 4.420 nan 0.000 0.226 216 P C -0.705 176.612 177.300 0.029 0.000 1.783 216 P CA -0.001 63.142 63.100 0.072 0.000 0.980 216 P CB -0.329 31.414 31.700 0.072 0.000 1.967 217 L N 0.597 121.821 121.223 0.002 0.000 2.349 217 L HA 0.455 4.795 4.340 0.001 0.000 0.275 217 L C 1.472 178.344 176.870 0.004 0.000 1.115 217 L CA -0.431 54.373 54.840 -0.061 0.000 0.820 217 L CB 0.545 42.487 42.059 -0.196 0.000 1.135 217 L HN 0.159 nan 8.230 nan 0.000 0.445 218 G N 1.354 110.135 108.800 -0.031 0.000 2.562 218 G HA2 0.056 4.016 3.960 0.001 0.000 0.275 218 G HA3 0.056 4.016 3.960 0.001 0.000 0.275 218 G C 0.609 175.499 174.900 -0.016 0.000 1.196 218 G CA -0.477 44.627 45.100 0.006 0.000 0.908 218 G HN 0.997 nan 8.290 nan 0.000 0.524 219 W N 0.338 121.636 121.300 -0.003 0.000 2.402 219 W HA -0.043 4.618 4.660 0.002 0.000 0.286 219 W C 1.161 177.585 176.519 -0.159 0.000 1.221 219 W CA 1.150 58.498 57.345 0.006 0.000 1.257 219 W CB -0.321 29.237 29.460 0.164 0.000 1.120 219 W HN 0.584 nan 8.180 nan 0.000 0.551 220 E N 1.061 120.603 120.200 -1.097 0.000 2.110 220 E HA -0.148 4.203 4.350 0.001 0.000 0.193 220 E C 2.247 178.544 176.600 -0.505 0.000 0.988 220 E CA 2.838 58.589 56.400 -1.082 0.000 0.804 220 E CB -0.706 28.395 29.700 -0.997 0.000 0.745 220 E HN 0.121 nan 8.360 nan 0.000 0.458 221 T N 0.085 114.426 114.554 -0.355 0.000 2.857 221 T HA -0.077 4.274 4.350 0.001 0.000 0.266 221 T C 2.001 176.590 174.700 -0.186 0.000 1.048 221 T CA 0.929 62.889 62.100 -0.233 0.000 1.139 221 T CB -0.167 68.578 68.868 -0.206 0.000 0.874 221 T HN -0.030 nan 8.240 nan 0.000 0.455 222 V N 1.899 121.701 119.914 -0.187 0.000 2.261 222 V HA -0.184 3.937 4.120 0.001 0.000 0.246 222 V C 2.661 178.762 176.094 0.011 0.000 1.047 222 V CA 1.773 63.996 62.300 -0.128 0.000 1.015 222 V CB -0.652 30.965 31.823 -0.343 0.000 0.642 222 V HN 0.387 nan 8.190 nan 0.000 0.446 223 R N 0.275 120.769 120.500 -0.009 0.000 2.112 223 R HA -0.252 4.089 4.340 0.001 0.000 0.242 223 R C 2.028 178.320 176.300 -0.013 0.000 1.137 223 R CA 2.536 58.628 56.100 -0.013 0.000 0.944 223 R CB -0.600 29.546 30.300 -0.256 0.000 0.857 223 R HN 0.519 nan 8.270 nan 0.000 0.435 224 D N 0.146 120.497 120.400 -0.082 0.000 2.117 224 D HA -0.129 4.511 4.640 0.001 0.000 0.197 224 D C 1.780 178.092 176.300 0.020 0.000 0.987 224 D CA 1.629 55.599 54.000 -0.049 0.000 0.829 224 D CB -0.345 40.400 40.800 -0.092 0.000 0.961 224 D HN 0.442 nan 8.370 nan 0.000 0.460 225 A N 0.526 123.374 122.820 0.048 0.000 1.898 225 A HA -0.108 4.213 4.320 0.001 0.000 0.216 225 A C 2.521 180.202 177.584 0.162 0.000 1.181 225 A CA 1.066 53.178 52.037 0.126 0.000 0.620 225 A CB -0.669 18.465 19.000 0.224 0.000 0.819 225 A HN 0.145 nan 8.150 nan 0.000 0.442 226 V N 0.053 120.068 119.914 0.167 0.000 2.358 226 V HA -0.238 3.882 4.120 0.001 0.000 0.246 226 V C 2.395 178.634 176.094 0.242 0.000 1.047 226 V CA 2.226 64.634 62.300 0.180 0.000 1.035 226 V CB -0.739 31.164 31.823 0.134 0.000 0.658 226 V HN 0.631 nan 8.190 nan 0.000 0.452 227 E N -0.196 120.104 120.200 0.166 0.000 2.106 227 E HA -0.219 4.132 4.350 0.001 0.000 0.192 227 E C 2.178 178.842 176.600 0.107 0.000 0.984 227 E CA 1.166 57.650 56.400 0.139 0.000 0.806 227 E CB -0.098 29.651 29.700 0.081 0.000 0.750 227 E HN 0.649 nan 8.360 nan 0.000 0.458 228 E N 0.109 120.362 120.200 0.088 0.000 2.338 228 E HA -0.095 4.256 4.350 0.001 0.000 0.197 228 E C 1.512 178.152 176.600 0.067 0.000 1.007 228 E CA 0.558 56.993 56.400 0.059 0.000 0.849 228 E CB 0.094 29.821 29.700 0.044 0.000 0.774 228 E HN 0.164 nan 8.360 nan 0.000 0.506 229 A N -0.286 122.607 122.820 0.122 0.000 2.251 229 A HA 0.300 4.620 4.320 0.001 0.000 0.209 229 A C 1.624 179.217 177.584 0.015 0.000 1.187 229 A CA 0.801 52.911 52.037 0.122 0.000 0.823 229 A CB 0.017 19.165 19.000 0.246 0.000 0.846 229 A HN 0.329 nan 8.150 nan 0.000 0.486 230 G N -2.222 106.579 108.800 0.001 0.000 2.238 230 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 230 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 230 G C 0.049 174.845 174.900 -0.173 0.000 0.996 230 G CA -0.066 44.954 45.100 -0.134 0.000 0.632 230 G HN 0.379 nan 8.290 nan 0.000 0.503 231 Y N 2.042 122.359 120.300 0.028 0.000 2.497 231 Y HA 0.461 5.012 4.550 0.001 0.000 0.334 231 Y C 1.265 177.194 175.900 0.048 0.000 1.199 231 Y CA 0.733 58.857 58.100 0.039 0.000 1.425 231 Y CB 0.827 39.325 38.460 0.063 0.000 1.291 231 Y HN -0.005 nan 8.280 nan 0.000 0.562 232 T N 5.332 119.996 114.554 0.183 0.000 2.729 232 T HA 0.320 4.671 4.350 0.001 0.000 0.296 232 T C 0.192 175.009 174.700 0.195 0.000 0.928 232 T CA -0.483 61.706 62.100 0.148 0.000 1.045 232 T CB -0.249 68.675 68.868 0.093 0.000 0.902 232 T HN 0.371 nan 8.240 nan 0.000 0.500 233 I N 4.027 124.707 120.570 0.184 0.000 2.494 233 I HA 0.065 4.235 4.170 0.001 0.000 0.289 233 I C 1.514 177.732 176.117 0.168 0.000 1.106 233 I CA 0.138 61.558 61.300 0.200 0.000 1.369 233 I CB 0.641 38.780 38.000 0.232 0.000 1.410 233 I HN 0.766 nan 8.210 nan 0.000 0.523 234 E N 4.650 124.950 120.200 0.166 0.000 2.140 234 E HA 0.007 4.358 4.350 0.001 0.000 0.191 234 E C -0.038 176.621 176.600 0.099 0.000 0.973 234 E CA 0.689 57.167 56.400 0.130 0.000 0.829 234 E CB 0.364 30.152 29.700 0.148 0.000 0.781 234 E HN 0.638 nan 8.360 nan 0.000 0.466 235 Q N -0.426 119.436 119.800 0.103 0.000 2.359 235 Q HA 0.515 4.856 4.340 0.001 0.000 0.274 235 Q C -1.599 174.500 176.000 0.164 0.000 1.074 235 Q CA -0.504 55.348 55.803 0.082 0.000 0.810 235 Q CB 2.618 31.349 28.738 -0.012 0.000 1.342 235 Q HN 0.007 nan 8.270 nan 0.000 0.427 236 F N 1.190 121.146 119.950 0.010 0.000 2.630 236 F HA 0.366 4.894 4.527 0.001 0.000 0.325 236 F C -1.309 174.468 175.800 -0.038 0.000 1.184 236 F CA -0.435 57.581 58.000 0.026 0.000 1.011 236 F CB 1.537 40.561 39.000 0.040 0.000 1.268 236 F HN 0.377 nan 8.300 nan 0.000 0.480 237 E N 4.609 124.801 120.200 -0.012 0.000 2.293 237 E HA 0.497 4.848 4.350 0.001 0.000 0.270 237 E C -1.359 175.240 176.600 -0.002 0.000 0.879 237 E CA -0.804 55.605 56.400 0.015 0.000 0.756 237 E CB 3.005 32.694 29.700 -0.018 0.000 1.208 237 E HN 0.332 nan 8.360 nan 0.000 0.428 238 V N 3.312 123.228 119.914 0.003 0.000 2.427 238 V HA 0.405 4.525 4.120 0.001 0.000 0.286 238 V C 0.292 176.389 176.094 0.005 0.000 1.034 238 V CA -0.630 61.679 62.300 0.015 0.000 0.893 238 V CB 1.237 33.016 31.823 -0.073 0.000 0.982 238 V HN 0.523 nan 8.190 nan 0.000 0.452 239 I N 4.183 124.758 120.570 0.009 0.000 2.304 239 I HA 0.186 4.357 4.170 0.001 0.000 0.291 239 I C 1.360 177.432 176.117 -0.075 0.000 1.018 239 I CA -0.012 61.269 61.300 -0.031 0.000 1.260 239 I CB 1.797 39.767 38.000 -0.050 0.000 1.390 239 I HN 0.791 nan 8.210 nan 0.000 0.475 240 S N 4.246 119.886 115.700 -0.099 0.000 2.561 240 S HA 0.039 4.509 4.470 0.001 0.000 0.225 240 S C 0.750 175.274 174.600 -0.126 0.000 0.977 240 S CA -0.211 57.940 58.200 -0.082 0.000 0.926 240 S CB -0.109 63.060 63.200 -0.053 0.000 0.769 240 S HN 0.589 nan 8.310 nan 0.000 0.533 241 Q N 2.351 122.015 119.800 -0.227 0.000 2.352 241 Q HA 0.363 4.703 4.340 0.001 0.000 0.260 241 Q C -0.759 175.108 176.000 -0.223 0.000 0.976 241 Q CA -0.002 55.652 55.803 -0.249 0.000 0.881 241 Q CB 0.222 28.732 28.738 -0.380 0.000 1.235 241 Q HN 0.301 nan 8.270 nan 0.000 0.419 242 N N 0.992 119.590 118.700 -0.170 0.000 2.417 242 N HA 0.283 5.024 4.740 0.001 0.000 0.300 242 N C -0.703 174.718 175.510 -0.148 0.000 1.102 242 N CA -0.458 52.517 53.050 -0.127 0.000 0.886 242 N CB 0.608 39.077 38.487 -0.029 0.000 1.203 242 N HN 0.324 nan 8.380 nan 0.000 0.496 243 Y N 0.227 120.510 120.300 -0.027 0.000 2.394 243 Y HA 0.025 4.576 4.550 0.001 0.000 0.351 243 Y C 1.431 177.312 175.900 -0.032 0.000 1.272 243 Y CA 0.328 58.407 58.100 -0.034 0.000 1.508 243 Y CB 0.366 38.822 38.460 -0.007 0.000 1.369 243 Y HN 0.336 nan 8.280 nan 0.000 0.639 244 S N 0.574 116.370 115.700 0.160 0.000 2.558 244 S HA -0.055 4.416 4.470 0.001 0.000 0.288 244 S C 1.278 175.931 174.600 0.088 0.000 1.318 244 S CA 0.020 58.269 58.200 0.081 0.000 1.056 244 S CB 0.572 63.803 63.200 0.051 0.000 0.853 244 S HN 0.788 nan 8.310 nan 0.000 0.505 245 S N 1.917 117.660 115.700 0.070 0.000 2.400 245 S HA -0.183 4.288 4.470 0.001 0.000 0.232 245 S C 1.774 176.439 174.600 0.108 0.000 1.025 245 S CA 1.575 59.823 58.200 0.081 0.000 0.993 245 S CB -1.140 62.101 63.200 0.068 0.000 0.808 245 S HN 0.894 nan 8.310 nan 0.000 0.478 246 T N -2.141 112.465 114.554 0.087 0.000 3.118 246 T HA 0.100 4.451 4.350 0.001 0.000 0.260 246 T C 1.486 176.250 174.700 0.108 0.000 1.139 246 T CA 1.105 63.263 62.100 0.096 0.000 1.085 246 T CB -0.484 68.419 68.868 0.058 0.000 0.934 246 T HN 0.427 nan 8.240 nan 0.000 0.518 247 T N 0.881 115.481 114.554 0.078 0.000 2.988 247 T HA 0.328 4.679 4.350 0.001 0.000 0.240 247 T C 0.630 175.382 174.700 0.087 0.000 1.014 247 T CA 0.486 62.603 62.100 0.029 0.000 1.155 247 T CB 0.115 68.905 68.868 -0.129 0.000 0.872 247 T HN 0.475 nan 8.240 nan 0.000 0.440 248 S N 1.091 116.801 115.700 0.015 0.000 2.543 248 S HA 0.314 4.785 4.470 0.001 0.000 0.274 248 S C -1.321 173.181 174.600 -0.165 0.000 1.149 248 S CA -0.855 57.245 58.200 -0.166 0.000 0.866 248 S CB 0.978 64.115 63.200 -0.105 0.000 1.111 248 S HN 0.340 nan 8.310 nan 0.000 0.457 249 N N 2.687 121.138 118.700 -0.416 0.000 2.378 249 N HA 0.079 4.820 4.740 0.001 0.000 0.243 249 N C 0.058 175.545 175.510 -0.037 0.000 1.137 249 N CA -0.528 52.416 53.050 -0.176 0.000 0.862 249 N CB -0.686 37.692 38.487 -0.182 0.000 1.116 249 N HN 0.674 nan 8.380 nan 0.000 0.499 250 N N 0.666 119.395 118.700 0.048 0.000 2.381 250 N HA -0.073 4.668 4.740 0.001 0.000 0.241 250 N C -0.636 174.921 175.510 0.079 0.000 1.279 250 N CA 0.388 53.502 53.050 0.107 0.000 0.896 250 N CB 0.646 39.262 38.487 0.215 0.000 1.118 250 N HN 0.077 nan 8.380 nan 0.000 0.438 251 E N 0.274 120.525 120.200 0.084 0.000 2.376 251 E HA 0.347 4.698 4.350 0.001 0.000 0.236 251 E C 0.698 177.341 176.600 0.072 0.000 0.962 251 E CA -0.313 56.128 56.400 0.068 0.000 0.768 251 E CB 0.199 29.945 29.700 0.077 0.000 1.236 251 E HN 0.892 nan 8.360 nan 0.000 0.431 252 G N 2.353 111.165 108.800 0.020 0.000 2.697 252 G HA2 -0.231 3.729 3.960 0.001 0.000 0.240 252 G HA3 -0.231 3.729 3.960 0.001 0.000 0.240 252 G C -0.562 174.356 174.900 0.030 0.000 1.346 252 G CA -0.518 44.576 45.100 -0.011 0.000 0.887 252 G HN 0.324 nan 8.290 nan 0.000 0.569 253 L N -0.973 120.268 121.223 0.030 0.000 2.397 253 L HA 0.838 5.179 4.340 0.001 0.000 0.251 253 L C -0.069 176.874 176.870 0.122 0.000 1.064 253 L CA -0.538 54.336 54.840 0.056 0.000 0.859 253 L CB 1.622 43.642 42.059 -0.065 0.000 1.468 253 L HN 1.075 nan 8.230 nan 0.000 0.411 254 F N -0.435 119.505 119.950 -0.017 0.000 2.593 254 F HA 0.832 5.360 4.527 0.001 0.000 0.320 254 F C -0.245 175.437 175.800 -0.197 0.000 1.060 254 F CA -0.845 57.066 58.000 -0.148 0.000 0.940 254 F CB 1.868 40.728 39.000 -0.234 0.000 1.268 254 F HN 0.439 nan 8.300 nan 0.000 0.475 255 S N 2.697 118.265 115.700 -0.220 0.000 2.542 255 S HA 0.894 5.364 4.470 0.001 0.000 0.293 255 S C -1.174 173.292 174.600 -0.222 0.000 1.089 255 S CA -0.681 57.373 58.200 -0.243 0.000 0.961 255 S CB 1.848 64.944 63.200 -0.172 0.000 1.062 255 S HN 1.282 nan 8.310 nan 0.000 0.483 256 L N -0.592 120.553 121.223 -0.131 0.000 2.415 256 L HA 0.964 5.305 4.340 0.001 0.000 0.256 256 L C -1.563 175.272 176.870 -0.059 0.000 1.010 256 L CA -1.006 53.765 54.840 -0.115 0.000 0.826 256 L CB 1.473 43.472 42.059 -0.099 0.000 1.405 256 L HN 0.483 nan 8.230 nan 0.000 0.410 257 V N 0.778 120.686 119.914 -0.011 0.000 2.487 257 V HA 0.905 5.025 4.120 0.001 0.000 0.298 257 V C 0.381 176.544 176.094 0.115 0.000 1.028 257 V CA 0.048 62.351 62.300 0.005 0.000 0.860 257 V CB 1.424 33.206 31.823 -0.069 0.000 0.991 257 V HN 1.123 nan 8.190 nan 0.000 0.427 258 G N 3.157 112.039 108.800 0.137 0.000 2.448 258 G HA2 0.692 4.653 3.960 0.001 0.000 0.324 258 G HA3 0.692 4.653 3.960 0.001 0.000 0.324 258 G C -1.023 174.099 174.900 0.370 0.000 1.203 258 G CA -0.903 44.326 45.100 0.216 0.000 0.954 258 G HN 0.676 nan 8.290 nan 0.000 0.480 259 R N 1.276 121.987 120.500 0.352 0.000 2.338 259 R HA 0.434 4.775 4.340 0.001 0.000 0.317 259 R C 0.070 176.444 176.300 0.123 0.000 0.968 259 R CA -0.712 55.489 56.100 0.168 0.000 0.849 259 R CB 1.010 31.347 30.300 0.062 0.000 1.128 259 R HN 0.431 nan 8.270 nan 0.000 0.448 260 K N 5.377 125.781 120.400 0.007 0.000 2.270 260 K HA 0.271 4.591 4.320 0.001 0.000 0.276 260 K C -2.155 174.325 176.600 -0.200 0.000 1.023 260 K CA -1.827 54.315 56.287 -0.242 0.000 0.955 260 K CB 0.755 33.156 32.500 -0.165 0.000 0.975 260 K HN 0.412 nan 8.250 nan 0.000 0.471 261 P HA 0.030 nan 4.420 nan 0.000 0.269 261 P C 0.206 177.437 177.300 -0.116 0.000 1.215 261 P CA -0.156 62.860 63.100 -0.140 0.000 0.780 261 P CB 0.748 32.368 31.700 -0.134 0.000 0.898 262 G N 1.649 110.397 108.800 -0.086 0.000 2.776 262 G HA2 -0.107 3.853 3.960 0.001 0.000 0.209 262 G HA3 -0.107 3.853 3.960 0.001 0.000 0.209 262 G C 0.541 175.405 174.900 -0.060 0.000 1.145 262 G CA -0.092 44.965 45.100 -0.072 0.000 0.791 262 G HN 0.570 nan 8.290 nan 0.000 0.530 263 R N 0.436 120.898 120.500 -0.063 0.000 2.679 263 R HA 0.378 4.719 4.340 0.001 0.000 0.269 263 R C 0.505 176.776 176.300 -0.049 0.000 1.076 263 R CA 0.132 56.201 56.100 -0.051 0.000 1.160 263 R CB 0.465 30.733 30.300 -0.052 0.000 1.054 263 R HN 0.086 nan 8.270 nan 0.000 0.507 264 S N 0.000 115.677 115.700 -0.038 0.000 2.498 264 S HA 0.000 4.471 4.470 0.001 0.000 0.327 264 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 264 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 264 S HN 0.000 nan 8.310 nan 0.000 0.517