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 1c90_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQGPTSVAYV EVNNNSMLNV GKYTLADGGG NAFDVAVIFA ANINYDTGTK DATA SEQUENCE TAYLHFNENV QRVLDNAVTQ IRPLQQQGIK VLLSVLGNHQ GAGFANFPSQ DATA SEQUENCE QAASAFAKQL SDAVAKYGLD GVDFDDQYAE YGNNGTAQPN DSSFVHLVTA DATA SEQUENCE LRANMPDKII SLYNIGPAAS RLSYGGVDVS DKFDYAWNPY YGTWQVPGIA DATA SEQUENCE LPKAQLSPAA VEIGRTSRST VADLARRTVD EGYGVYLTYN LDGGDRTADV DATA SEQUENCE SAFTRELYGS EAVRT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.563 176.600 -0.062 0.000 0.988 6 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 6 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 7 Q N 0.491 120.295 119.800 0.007 0.000 2.423 7 Q HA 0.854 5.532 4.340 0.563 0.000 0.278 7 Q C 0.037 176.168 176.000 0.217 0.000 1.097 7 Q CA -0.541 55.311 55.803 0.081 0.000 0.809 7 Q CB 2.360 31.144 28.738 0.076 0.000 1.391 7 Q HN 0.666 nan 8.270 nan 0.000 0.428 8 G N 1.117 110.056 108.800 0.232 0.000 2.354 8 G HA2 0.007 4.305 3.960 0.563 0.000 0.582 8 G HA3 0.007 4.305 3.960 0.563 0.000 0.582 8 G C -2.984 172.125 174.900 0.348 0.000 1.316 8 G CA -1.213 44.080 45.100 0.322 0.000 0.995 8 G HN 0.407 nan 8.290 nan 0.000 0.573 9 P HA 0.241 nan 4.420 nan 0.000 0.266 9 P C 0.312 177.796 177.300 0.306 0.000 1.180 9 P CA 0.409 63.645 63.100 0.228 0.000 0.765 9 P CB 0.287 32.068 31.700 0.134 0.000 0.806 10 T N 2.137 116.816 114.554 0.209 0.000 2.737 10 T HA 0.255 4.943 4.350 0.563 0.000 0.296 10 T C 0.242 175.033 174.700 0.152 0.000 0.922 10 T CA -0.317 61.880 62.100 0.162 0.000 1.079 10 T CB -0.328 68.565 68.868 0.041 0.000 0.892 10 T HN 0.371 nan 8.240 nan 0.000 0.514 11 S N 2.946 118.781 115.700 0.224 0.000 2.513 11 S HA 0.581 5.389 4.470 0.563 0.000 0.276 11 S C -0.074 174.625 174.600 0.164 0.000 1.254 11 S CA -0.879 57.437 58.200 0.193 0.000 1.053 11 S CB 0.924 64.277 63.200 0.254 0.000 0.958 11 S HN 0.396 nan 8.310 nan 0.000 0.491 12 V N 1.862 121.788 119.914 0.020 0.000 2.581 12 V HA 0.799 5.257 4.120 0.563 0.000 0.303 12 V C 0.102 176.179 176.094 -0.028 0.000 1.041 12 V CA -0.739 61.514 62.300 -0.078 0.000 0.907 12 V CB 1.558 33.111 31.823 -0.450 0.000 0.994 12 V HN 1.156 nan 8.190 nan 0.000 0.442 13 A N 4.149 126.915 122.820 -0.091 0.000 2.363 13 A HA 0.706 5.364 4.320 0.563 0.000 0.296 13 A C -1.105 176.378 177.584 -0.169 0.000 1.237 13 A CA -0.408 51.485 52.037 -0.240 0.000 0.773 13 A CB 0.286 18.838 19.000 -0.748 0.000 1.153 13 A HN 0.738 nan 8.150 nan 0.000 0.473 14 Y N 1.353 121.526 120.300 -0.211 0.000 2.319 14 Y HA 0.418 5.357 4.550 0.648 0.000 0.328 14 Y C 0.311 176.062 175.900 -0.249 0.000 1.133 14 Y CA 0.148 58.171 58.100 -0.129 0.000 1.265 14 Y CB 1.550 40.013 38.460 0.003 0.000 1.218 14 Y HN 0.381 nan 8.280 nan 0.000 0.508 15 V N 4.141 124.031 119.914 -0.039 0.000 2.483 15 V HA 0.144 4.602 4.120 0.563 0.000 0.297 15 V C -0.435 175.667 176.094 0.013 0.000 1.027 15 V CA -1.200 61.036 62.300 -0.106 0.000 0.855 15 V CB 1.615 33.370 31.823 -0.112 0.000 0.995 15 V HN 0.657 nan 8.190 nan 0.000 0.424 16 E N 3.424 123.596 120.200 -0.046 0.000 1.881 16 E HA 0.019 4.707 4.350 0.563 0.000 0.264 16 E C 1.275 177.907 176.600 0.054 0.000 1.243 16 E CA 0.004 56.464 56.400 0.101 0.000 0.965 16 E CB 1.309 31.025 29.700 0.026 0.000 1.055 16 E HN 0.734 nan 8.360 nan 0.000 0.412 17 V N 0.717 120.671 119.914 0.068 0.000 3.026 17 V HA -0.228 4.230 4.120 0.563 0.000 0.265 17 V C 1.429 177.529 176.094 0.010 0.000 1.121 17 V CA 1.050 63.356 62.300 0.010 0.000 1.142 17 V CB -0.394 31.416 31.823 -0.021 0.000 0.730 17 V HN 0.290 nan 8.190 nan 0.000 0.503 18 N N 1.947 120.670 118.700 0.039 0.000 2.289 18 N HA -0.080 4.998 4.740 0.563 0.000 0.184 18 N C 1.481 177.001 175.510 0.016 0.000 1.016 18 N CA 1.790 54.858 53.050 0.031 0.000 0.872 18 N CB -0.290 38.231 38.487 0.056 0.000 0.973 18 N HN 0.742 nan 8.380 nan 0.000 0.433 19 N N -0.836 117.870 118.700 0.009 0.000 2.325 19 N HA 0.079 5.157 4.740 0.563 0.000 0.220 19 N C -0.535 174.965 175.510 -0.018 0.000 1.176 19 N CA 0.005 53.052 53.050 -0.005 0.000 0.861 19 N CB 0.475 38.956 38.487 -0.009 0.000 1.230 19 N HN 0.159 nan 8.380 nan 0.000 0.479 20 N N -0.077 118.607 118.700 -0.026 0.000 2.292 20 N HA 0.224 5.302 4.740 0.563 0.000 0.303 20 N C -0.983 174.505 175.510 -0.037 0.000 1.140 20 N CA -0.430 52.599 53.050 -0.037 0.000 0.788 20 N CB 2.343 40.794 38.487 -0.059 0.000 1.361 20 N HN -0.149 nan 8.380 nan 0.000 0.489 21 S N 0.928 116.607 115.700 -0.035 0.000 2.565 21 S HA 0.125 4.933 4.470 0.563 0.000 0.276 21 S C 1.232 175.805 174.600 -0.045 0.000 1.326 21 S CA -0.465 57.714 58.200 -0.036 0.000 1.045 21 S CB 0.381 63.565 63.200 -0.027 0.000 0.918 21 S HN 0.473 nan 8.310 nan 0.000 0.505 22 M N 4.082 123.652 119.600 -0.049 0.000 2.374 22 M HA 0.006 4.824 4.480 0.563 0.000 0.264 22 M C 1.602 177.877 176.300 -0.042 0.000 1.067 22 M CA 1.150 56.416 55.300 -0.057 0.000 1.103 22 M CB -1.232 31.333 32.600 -0.058 0.000 1.402 22 M HN 0.688 nan 8.290 nan 0.000 0.444 23 L N -0.231 120.976 121.223 -0.028 0.000 2.362 23 L HA -0.203 4.475 4.340 0.563 0.000 0.219 23 L C 1.658 178.530 176.870 0.002 0.000 1.134 23 L CA 0.794 55.627 54.840 -0.013 0.000 0.807 23 L CB -0.796 41.254 42.059 -0.015 0.000 0.927 23 L HN 0.405 nan 8.230 nan 0.000 0.447 24 N N -0.689 118.014 118.700 0.005 0.000 2.223 24 N HA -0.157 4.921 4.740 0.563 0.000 0.185 24 N C 1.821 177.414 175.510 0.137 0.000 1.016 24 N CA 0.892 53.975 53.050 0.055 0.000 0.863 24 N CB -0.096 38.433 38.487 0.070 0.000 0.983 24 N HN 0.036 nan 8.380 nan 0.000 0.429 25 V N 0.511 120.453 119.914 0.047 0.000 2.380 25 V HA -0.202 4.256 4.120 0.563 0.000 0.251 25 V C 2.240 178.496 176.094 0.270 0.000 1.063 25 V CA 2.081 64.407 62.300 0.043 0.000 1.055 25 V CB -1.005 30.749 31.823 -0.114 0.000 0.657 25 V HN 0.489 nan 8.190 nan 0.000 0.455 26 G N -0.893 107.997 108.800 0.149 0.000 2.712 26 G HA2 -0.113 4.185 3.960 0.563 0.000 0.212 26 G HA3 -0.113 4.185 3.960 0.563 0.000 0.212 26 G C 1.486 176.437 174.900 0.085 0.000 1.142 26 G CA 0.054 45.233 45.100 0.131 0.000 0.789 26 G HN 0.485 nan 8.290 nan 0.000 0.535 27 K N -0.584 119.830 120.400 0.024 0.000 2.439 27 K HA 0.042 4.700 4.320 0.563 0.000 0.197 27 K C -0.414 175.969 176.600 -0.361 0.000 1.041 27 K CA 0.299 56.464 56.287 -0.203 0.000 0.970 27 K CB 0.037 32.327 32.500 -0.351 0.000 0.773 27 K HN 0.407 nan 8.250 nan 0.000 0.479 28 Y N 0.849 121.231 120.300 0.137 0.000 2.331 28 Y HA 0.169 5.057 4.550 0.563 0.000 0.338 28 Y C 0.560 176.483 175.900 0.038 0.000 0.976 28 Y CA -0.849 57.307 58.100 0.094 0.000 1.137 28 Y CB 1.485 40.033 38.460 0.147 0.000 1.172 28 Y HN -0.094 nan 8.280 nan 0.000 0.478 29 T N 0.518 115.129 114.554 0.094 0.000 2.916 29 T HA 0.674 5.362 4.350 0.563 0.000 0.292 29 T C -0.767 173.935 174.700 0.003 0.000 1.064 29 T CA -1.125 60.993 62.100 0.031 0.000 1.011 29 T CB 1.113 69.984 68.868 0.006 0.000 1.152 29 T HN 0.456 nan 8.240 nan 0.000 0.510 30 L N 1.948 123.152 121.223 -0.031 0.000 2.319 30 L HA 0.449 5.127 4.340 0.563 0.000 0.280 30 L C 1.851 178.708 176.870 -0.022 0.000 1.099 30 L CA -0.833 53.986 54.840 -0.035 0.000 0.828 30 L CB 0.800 42.822 42.059 -0.061 0.000 1.150 30 L HN 1.051 nan 8.230 nan 0.000 0.442 31 A N 2.222 125.033 122.820 -0.015 0.000 2.076 31 A HA -0.145 4.513 4.320 0.563 0.000 0.220 31 A C 0.948 178.525 177.584 -0.011 0.000 1.160 31 A CA 1.067 53.097 52.037 -0.012 0.000 0.653 31 A CB -0.263 18.730 19.000 -0.011 0.000 0.801 31 A HN 0.796 nan 8.150 nan 0.000 0.455 32 D N -1.190 119.203 120.400 -0.011 0.000 2.467 32 D HA 0.409 5.387 4.640 0.563 0.000 0.220 32 D C 1.052 177.343 176.300 -0.016 0.000 1.103 32 D CA 0.731 54.727 54.000 -0.008 0.000 0.886 32 D CB 0.420 41.220 40.800 0.001 0.000 1.025 32 D HN 0.386 nan 8.370 nan 0.000 0.514 33 G N 2.584 111.375 108.800 -0.015 0.000 2.284 33 G HA2 -0.299 3.999 3.960 0.563 0.000 0.230 33 G HA3 -0.299 3.999 3.960 0.563 0.000 0.230 33 G C 1.021 175.907 174.900 -0.023 0.000 1.021 33 G CA 0.175 45.264 45.100 -0.019 0.000 0.619 33 G HN 1.245 nan 8.290 nan 0.000 0.510 34 G N -0.194 108.591 108.800 -0.027 0.000 2.143 34 G HA2 0.214 4.512 3.960 0.563 0.000 0.248 34 G HA3 0.214 4.512 3.960 0.563 0.000 0.248 34 G C 1.468 176.348 174.900 -0.033 0.000 0.991 34 G CA 0.973 46.058 45.100 -0.025 0.000 0.689 34 G HN 2.144 nan 8.290 nan 0.000 0.522 35 G N -0.525 108.241 108.800 -0.058 0.000 2.667 35 G HA2 0.415 4.713 3.960 0.563 0.000 0.250 35 G HA3 0.415 4.713 3.960 0.563 0.000 0.250 35 G C 0.191 175.045 174.900 -0.077 0.000 1.212 35 G CA -0.046 45.005 45.100 -0.081 0.000 0.874 35 G HN 0.582 nan 8.290 nan 0.000 0.561 36 N N -0.137 118.525 118.700 -0.064 0.000 2.513 36 N HA 0.323 5.402 4.740 0.563 0.000 0.268 36 N C 1.284 176.751 175.510 -0.071 0.000 1.180 36 N CA 0.169 53.212 53.050 -0.012 0.000 0.948 36 N CB 1.391 39.905 38.487 0.045 0.000 1.083 36 N HN 0.528 nan 8.380 nan 0.000 0.455 37 A N 2.803 125.606 122.820 -0.028 0.000 1.929 37 A HA 0.009 4.667 4.320 0.563 0.000 0.216 37 A C 0.031 177.470 177.584 -0.243 0.000 1.176 37 A CA 1.016 52.959 52.037 -0.157 0.000 0.628 37 A CB -0.124 18.744 19.000 -0.220 0.000 0.816 37 A HN 0.565 nan 8.150 nan 0.000 0.444 38 F N -0.231 119.845 119.950 0.210 0.000 2.458 38 F HA 0.386 5.253 4.527 0.567 0.000 0.336 38 F C 0.525 176.390 175.800 0.108 0.000 1.114 38 F CA -1.043 57.066 58.000 0.182 0.000 0.987 38 F CB 1.571 40.665 39.000 0.156 0.000 1.130 38 F HN 0.044 nan 8.300 nan 0.000 0.458 39 D N 1.289 121.852 120.400 0.272 0.000 2.338 39 D HA 0.118 5.096 4.640 0.563 0.000 0.208 39 D C -0.060 176.337 176.300 0.163 0.000 0.997 39 D CA 1.020 55.124 54.000 0.174 0.000 0.880 39 D CB 0.909 41.794 40.800 0.142 0.000 0.980 39 D HN 0.100 nan 8.370 nan 0.000 0.509 40 V N 0.855 120.866 119.914 0.161 0.000 2.638 40 V HA 0.661 5.119 4.120 0.563 0.000 0.306 40 V C -0.574 175.546 176.094 0.045 0.000 1.052 40 V CA -1.085 61.282 62.300 0.111 0.000 0.885 40 V CB 1.929 33.825 31.823 0.121 0.000 0.999 40 V HN 0.081 nan 8.190 nan 0.000 0.424 41 A N 4.106 126.929 122.820 0.004 0.000 2.337 41 A HA 0.921 5.580 4.320 0.563 0.000 0.329 41 A C -0.953 176.564 177.584 -0.112 0.000 1.146 41 A CA -0.608 51.381 52.037 -0.080 0.000 0.800 41 A CB 1.739 20.703 19.000 -0.061 0.000 1.220 41 A HN 0.728 nan 8.150 nan 0.000 0.472 42 V N 3.584 123.370 119.914 -0.214 0.000 2.444 42 V HA 0.288 4.746 4.120 0.563 0.000 0.294 42 V C -0.294 175.698 176.094 -0.170 0.000 1.022 42 V CA -0.224 61.910 62.300 -0.276 0.000 0.850 42 V CB 1.426 32.806 31.823 -0.740 0.000 0.992 42 V HN 0.761 nan 8.190 nan 0.000 0.426 43 I N 5.451 125.961 120.570 -0.099 0.000 2.421 43 I HA 0.199 4.707 4.170 0.563 0.000 0.291 43 I C -0.471 175.667 176.117 0.034 0.000 1.089 43 I CA 0.425 61.694 61.300 -0.052 0.000 1.354 43 I CB 0.038 37.970 38.000 -0.114 0.000 1.413 43 I HN 0.535 nan 8.210 nan 0.000 0.513 44 F N 7.449 127.378 119.950 -0.036 0.000 2.382 44 F HA 0.759 5.565 4.527 0.465 0.000 0.361 44 F C -0.039 175.794 175.800 0.055 0.000 1.109 44 F CA -0.221 57.818 58.000 0.065 0.000 1.031 44 F CB 0.701 39.832 39.000 0.218 0.000 1.234 44 F HN 0.519 nan 8.300 nan 0.000 0.445 45 A N 3.717 126.381 122.820 -0.261 0.000 2.597 45 A HA 0.792 5.450 4.320 0.563 0.000 0.292 45 A C -1.533 175.944 177.584 -0.178 0.000 1.057 45 A CA -0.414 51.410 52.037 -0.356 0.000 0.674 45 A CB 0.416 18.884 19.000 -0.887 0.000 1.278 45 A HN 1.131 nan 8.150 nan 0.000 0.416 46 A N 0.579 123.378 122.820 -0.034 0.000 2.287 46 A HA 0.709 5.367 4.320 0.563 0.000 0.273 46 A C 0.052 177.685 177.584 0.080 0.000 1.091 46 A CA -0.186 51.941 52.037 0.150 0.000 0.817 46 A CB 0.037 19.276 19.000 0.399 0.000 1.069 46 A HN 0.882 nan 8.150 nan 0.000 0.492 47 N N -1.110 117.631 118.700 0.069 0.000 2.328 47 N HA 0.547 5.625 4.740 0.563 0.000 0.299 47 N C -1.026 174.607 175.510 0.204 0.000 1.179 47 N CA -0.544 52.562 53.050 0.093 0.000 0.793 47 N CB 2.169 40.674 38.487 0.030 0.000 1.366 47 N HN 0.659 nan 8.380 nan 0.000 0.493 48 I N 1.151 121.820 120.570 0.165 0.000 2.312 48 I HA 0.405 4.913 4.170 0.563 0.000 0.290 48 I C -0.956 175.099 176.117 -0.104 0.000 1.008 48 I CA -0.240 61.138 61.300 0.130 0.000 1.226 48 I CB 0.153 38.105 38.000 -0.079 0.000 1.371 48 I HN 0.486 nan 8.210 nan 0.000 0.468 49 N N 5.469 124.024 118.700 -0.242 0.000 2.604 49 N HA 0.493 5.571 4.740 0.563 0.000 0.297 49 N C -1.787 173.568 175.510 -0.260 0.000 1.266 49 N CA -0.276 52.525 53.050 -0.416 0.000 0.961 49 N CB 0.746 38.678 38.487 -0.926 0.000 1.166 49 N HN 0.516 nan 8.380 nan 0.000 0.601 50 Y N -0.292 119.872 120.300 -0.227 0.000 2.470 50 Y HA 0.266 5.154 4.550 0.563 0.000 0.341 50 Y C -1.462 174.565 175.900 0.212 0.000 1.021 50 Y CA -1.156 56.945 58.100 0.001 0.000 1.025 50 Y CB 1.416 39.839 38.460 -0.062 0.000 1.266 50 Y HN 0.404 nan 8.280 nan 0.000 0.448 51 D N 3.656 123.974 120.400 -0.137 0.000 2.443 51 D HA 0.199 5.177 4.640 0.563 0.000 0.221 51 D C 0.432 176.371 176.300 -0.603 0.000 1.097 51 D CA 0.101 53.980 54.000 -0.202 0.000 0.865 51 D CB 1.455 42.190 40.800 -0.108 0.000 1.034 51 D HN 0.770 nan 8.370 nan 0.000 0.511 52 T N 2.036 116.335 114.554 -0.426 0.000 2.708 52 T HA -0.072 4.616 4.350 0.563 0.000 0.266 52 T C 1.879 176.443 174.700 -0.226 0.000 1.037 52 T CA 1.261 63.143 62.100 -0.363 0.000 1.146 52 T CB -0.244 68.596 68.868 -0.046 0.000 0.865 52 T HN 0.555 nan 8.240 nan 0.000 0.435 53 G N 1.835 110.548 108.800 -0.146 0.000 2.529 53 G HA2 -0.297 4.001 3.960 0.563 0.000 0.219 53 G HA3 -0.297 4.001 3.960 0.563 0.000 0.219 53 G C 1.804 176.647 174.900 -0.095 0.000 1.177 53 G CA 1.877 46.921 45.100 -0.093 0.000 0.773 53 G HN 0.629 nan 8.290 nan 0.000 0.573 54 T N -2.713 111.766 114.554 -0.125 0.000 3.081 54 T HA 0.223 4.911 4.350 0.563 0.000 0.255 54 T C 1.175 175.818 174.700 -0.095 0.000 1.113 54 T CA 0.923 62.971 62.100 -0.088 0.000 1.082 54 T CB 0.052 68.879 68.868 -0.069 0.000 0.939 54 T HN 0.238 nan 8.240 nan 0.000 0.506 55 K N 1.460 121.725 120.400 -0.225 0.000 3.167 55 K HA -0.127 4.531 4.320 0.563 0.000 0.272 55 K C 0.023 176.603 176.600 -0.034 0.000 1.137 55 K CA 1.063 57.243 56.287 -0.179 0.000 0.800 55 K CB -2.323 30.208 32.500 0.052 0.000 1.253 55 K HN 0.856 nan 8.250 nan 0.000 0.497 56 T N -3.080 111.392 114.554 -0.137 0.000 2.893 56 T HA 0.833 5.521 4.350 0.563 0.000 0.291 56 T C 0.015 174.851 174.700 0.226 0.000 1.028 56 T CA -0.463 61.716 62.100 0.132 0.000 0.995 56 T CB 2.133 71.080 68.868 0.132 0.000 1.051 56 T HN 0.286 nan 8.240 nan 0.000 0.470 57 A N 2.153 125.214 122.820 0.402 0.000 2.286 57 A HA 0.839 5.497 4.320 0.563 0.000 0.286 57 A C -0.814 177.111 177.584 0.569 0.000 1.097 57 A CA -0.879 51.405 52.037 0.412 0.000 0.821 57 A CB 0.186 19.301 19.000 0.192 0.000 1.076 57 A HN 1.368 nan 8.150 nan 0.000 0.490 58 Y N -0.977 119.581 120.300 0.430 0.000 2.581 58 Y HA 0.620 5.511 4.550 0.567 0.000 0.337 58 Y C -1.163 175.027 175.900 0.483 0.000 1.108 58 Y CA -1.605 56.730 58.100 0.393 0.000 1.033 58 Y CB 0.637 39.195 38.460 0.163 0.000 1.318 58 Y HN 0.659 nan 8.280 nan 0.000 0.459 59 L N 4.156 125.543 121.223 0.274 0.000 2.417 59 L HA 0.456 5.134 4.340 0.563 0.000 0.268 59 L C -0.614 176.246 176.870 -0.017 0.000 1.158 59 L CA 0.272 55.110 54.840 -0.004 0.000 0.819 59 L CB 0.440 42.247 42.059 -0.419 0.000 1.112 59 L HN 0.939 nan 8.230 nan 0.000 0.458 60 H N 4.241 123.166 119.070 -0.241 0.000 2.947 60 H HA 0.367 5.264 4.556 0.569 0.000 0.354 60 H C -1.910 173.304 175.328 -0.190 0.000 1.085 60 H CA -0.822 55.094 56.048 -0.220 0.000 1.253 60 H CB 1.021 30.742 29.762 -0.068 0.000 1.757 60 H HN 0.491 nan 8.280 nan 0.000 0.523 61 F N 4.379 124.212 119.950 -0.194 0.000 2.426 61 F HA 0.211 5.073 4.527 0.558 0.000 0.348 61 F C 0.909 176.513 175.800 -0.328 0.000 1.124 61 F CA -1.044 56.792 58.000 -0.274 0.000 1.008 61 F CB 1.054 39.991 39.000 -0.105 0.000 1.139 61 F HN 0.526 nan 8.300 nan 0.000 0.452 62 N N 2.235 120.828 118.700 -0.177 0.000 2.326 62 N HA 0.020 5.098 4.740 0.563 0.000 0.239 62 N C 0.541 176.083 175.510 0.054 0.000 1.301 62 N CA -0.427 52.604 53.050 -0.031 0.000 0.909 62 N CB 0.938 39.411 38.487 -0.023 0.000 1.156 62 N HN 0.690 nan 8.380 nan 0.000 0.462 63 E N -0.199 120.045 120.200 0.074 0.000 2.219 63 E HA -0.200 4.488 4.350 0.563 0.000 0.198 63 E C 1.057 177.667 176.600 0.018 0.000 0.998 63 E CA 1.184 57.617 56.400 0.056 0.000 0.818 63 E CB -0.011 29.722 29.700 0.055 0.000 0.741 63 E HN 0.527 nan 8.360 nan 0.000 0.477 64 N N -0.011 118.691 118.700 0.004 0.000 2.207 64 N HA -0.096 4.982 4.740 0.563 0.000 0.182 64 N C 2.025 177.501 175.510 -0.057 0.000 1.020 64 N CA 0.762 53.800 53.050 -0.019 0.000 0.858 64 N CB -0.268 38.213 38.487 -0.009 0.000 0.991 64 N HN 0.017 nan 8.380 nan 0.000 0.427 65 V N 1.798 121.672 119.914 -0.067 0.000 2.287 65 V HA -0.231 4.227 4.120 0.563 0.000 0.248 65 V C 2.598 178.552 176.094 -0.233 0.000 1.053 65 V CA 1.634 63.844 62.300 -0.149 0.000 1.027 65 V CB -0.620 31.130 31.823 -0.122 0.000 0.646 65 V HN 0.224 nan 8.190 nan 0.000 0.447 66 Q N 0.398 120.124 119.800 -0.125 0.000 2.096 66 Q HA -0.231 4.447 4.340 0.563 0.000 0.204 66 Q C 2.231 178.146 176.000 -0.141 0.000 0.982 66 Q CA 2.099 57.825 55.803 -0.128 0.000 0.850 66 Q CB -0.419 28.351 28.738 0.055 0.000 0.901 66 Q HN 0.569 nan 8.270 nan 0.000 0.422 67 R N -0.601 119.848 120.500 -0.086 0.000 2.096 67 R HA -0.148 4.530 4.340 0.563 0.000 0.240 67 R C 2.189 178.427 176.300 -0.103 0.000 1.139 67 R CA 1.782 57.842 56.100 -0.068 0.000 0.952 67 R CB -0.827 29.447 30.300 -0.043 0.000 0.854 67 R HN 0.332 nan 8.270 nan 0.000 0.436 68 V N -0.247 119.583 119.914 -0.139 0.000 2.427 68 V HA -0.128 4.330 4.120 0.563 0.000 0.248 68 V C 1.866 177.834 176.094 -0.211 0.000 1.051 68 V CA 1.564 63.776 62.300 -0.147 0.000 1.048 68 V CB -0.404 31.336 31.823 -0.139 0.000 0.666 68 V HN 0.283 nan 8.190 nan 0.000 0.456 69 L N 0.899 121.902 121.223 -0.367 0.000 2.017 69 L HA -0.069 4.609 4.340 0.563 0.000 0.208 69 L C 2.363 179.017 176.870 -0.361 0.000 1.073 69 L CA 2.306 56.764 54.840 -0.637 0.000 0.745 69 L CB -1.394 39.924 42.059 -1.234 0.000 0.894 69 L HN 0.380 nan 8.230 nan 0.000 0.432 70 D N -0.710 119.571 120.400 -0.197 0.000 2.218 70 D HA -0.129 4.850 4.640 0.563 0.000 0.204 70 D C 1.212 177.520 176.300 0.014 0.000 0.976 70 D CA 1.009 55.014 54.000 0.008 0.000 0.853 70 D CB -0.133 40.673 40.800 0.010 0.000 0.939 70 D HN 0.393 nan 8.370 nan 0.000 0.481 71 N N -0.418 118.261 118.700 -0.036 0.000 2.273 71 N HA 0.245 5.323 4.740 0.563 0.000 0.231 71 N C 1.197 176.695 175.510 -0.021 0.000 1.134 71 N CA -0.005 53.033 53.050 -0.020 0.000 0.856 71 N CB 0.801 39.271 38.487 -0.027 0.000 1.068 71 N HN -0.034 nan 8.380 nan 0.000 0.510 72 A N 0.090 122.901 122.820 -0.015 0.000 1.915 72 A HA -0.217 4.441 4.320 0.563 0.000 0.220 72 A C 2.189 179.776 177.584 0.005 0.000 1.198 72 A CA 1.686 53.720 52.037 -0.005 0.000 0.647 72 A CB -0.925 18.105 19.000 0.049 0.000 0.825 72 A HN 0.191 nan 8.150 nan 0.000 0.456 73 V N 0.154 120.078 119.914 0.016 0.000 2.380 73 V HA -0.272 4.186 4.120 0.563 0.000 0.251 73 V C 2.811 178.907 176.094 0.003 0.000 1.063 73 V CA 2.599 64.907 62.300 0.012 0.000 1.055 73 V CB -1.052 30.780 31.823 0.015 0.000 0.657 73 V HN 0.925 nan 8.190 nan 0.000 0.455 74 T N -4.351 110.202 114.554 -0.003 0.000 3.015 74 T HA 0.033 4.721 4.350 0.563 0.000 0.250 74 T C 1.539 176.231 174.700 -0.013 0.000 1.057 74 T CA 0.075 62.171 62.100 -0.007 0.000 1.066 74 T CB 0.215 69.079 68.868 -0.007 0.000 0.959 74 T HN 0.390 nan 8.240 nan 0.000 0.488 75 Q N 0.103 119.891 119.800 -0.020 0.000 2.392 75 Q HA 0.444 5.122 4.340 0.563 0.000 0.219 75 Q C 1.824 177.807 176.000 -0.029 0.000 0.895 75 Q CA 0.434 56.219 55.803 -0.030 0.000 0.929 75 Q CB 0.671 29.381 28.738 -0.046 0.000 1.077 75 Q HN 0.558 nan 8.270 nan 0.000 0.532 76 I N -0.488 120.069 120.570 -0.023 0.000 3.570 76 I HA 0.022 4.530 4.170 0.563 0.000 0.270 76 I C 1.930 178.046 176.117 -0.001 0.000 1.162 76 I CA -0.184 61.106 61.300 -0.017 0.000 1.413 76 I CB 0.077 38.062 38.000 -0.023 0.000 1.437 76 I HN -0.071 nan 8.210 nan 0.000 0.457 77 R N 1.399 121.902 120.500 0.005 0.000 2.117 77 R HA -0.142 4.536 4.340 0.563 0.000 0.243 77 R C -0.517 175.790 176.300 0.011 0.000 1.143 77 R CA 1.651 57.758 56.100 0.011 0.000 0.968 77 R CB -2.220 28.087 30.300 0.012 0.000 0.863 77 R HN 0.312 nan 8.270 nan 0.000 0.444 78 P HA -0.090 nan 4.420 nan 0.000 0.218 78 P C 1.425 178.735 177.300 0.017 0.000 1.148 78 P CA 1.028 64.134 63.100 0.010 0.000 0.822 78 P CB -0.073 31.630 31.700 0.004 0.000 0.784 79 L N -1.107 120.128 121.223 0.019 0.000 2.044 79 L HA -0.145 4.533 4.340 0.563 0.000 0.205 79 L C 2.542 179.434 176.870 0.036 0.000 1.075 79 L CA 1.477 56.336 54.840 0.032 0.000 0.747 79 L CB -1.034 41.041 42.059 0.026 0.000 0.903 79 L HN -0.025 nan 8.230 nan 0.000 0.435 80 Q N -0.156 119.661 119.800 0.030 0.000 2.124 80 Q HA -0.246 4.432 4.340 0.563 0.000 0.202 80 Q C 2.165 178.183 176.000 0.031 0.000 0.977 80 Q CA 1.397 57.220 55.803 0.033 0.000 0.850 80 Q CB -0.072 28.683 28.738 0.028 0.000 0.901 80 Q HN 0.549 nan 8.270 nan 0.000 0.429 81 Q N -0.042 119.773 119.800 0.025 0.000 2.297 81 Q HA -0.130 4.548 4.340 0.563 0.000 0.204 81 Q C 1.802 177.816 176.000 0.023 0.000 0.962 81 Q CA 0.659 56.475 55.803 0.021 0.000 0.879 81 Q CB 0.134 28.882 28.738 0.016 0.000 0.947 81 Q HN 0.385 nan 8.270 nan 0.000 0.462 82 Q N -0.904 118.913 119.800 0.028 0.000 2.245 82 Q HA -0.032 4.646 4.340 0.563 0.000 0.201 82 Q C 0.650 176.672 176.000 0.036 0.000 0.955 82 Q CA 0.930 56.752 55.803 0.032 0.000 0.870 82 Q CB 0.445 29.208 28.738 0.042 0.000 0.945 82 Q HN 0.511 nan 8.270 nan 0.000 0.461 83 G N 0.206 109.032 108.800 0.042 0.000 2.159 83 G HA2 -0.159 4.139 3.960 0.563 0.000 0.170 83 G HA3 -0.159 4.139 3.960 0.563 0.000 0.170 83 G C -0.128 174.811 174.900 0.065 0.000 1.007 83 G CA -0.371 44.758 45.100 0.048 0.000 0.672 83 G HN 0.216 nan 8.290 nan 0.000 0.507 84 I N 0.976 121.588 120.570 0.070 0.000 2.331 84 I HA 0.361 4.869 4.170 0.563 0.000 0.292 84 I C 0.445 176.608 176.117 0.077 0.000 0.998 84 I CA -0.847 60.505 61.300 0.087 0.000 1.267 84 I CB 1.339 39.397 38.000 0.096 0.000 1.386 84 I HN -0.127 nan 8.210 nan 0.000 0.476 85 K N 4.752 125.208 120.400 0.094 0.000 2.322 85 K HA 0.342 5.000 4.320 0.563 0.000 0.283 85 K C -0.913 175.730 176.600 0.072 0.000 1.042 85 K CA -0.066 56.278 56.287 0.094 0.000 0.958 85 K CB 0.956 33.541 32.500 0.141 0.000 0.984 85 K HN 0.310 nan 8.250 nan 0.000 0.473 86 V N 5.595 125.539 119.914 0.050 0.000 2.378 86 V HA 0.360 4.818 4.120 0.563 0.000 0.288 86 V C -0.656 175.449 176.094 0.017 0.000 1.016 86 V CA -0.947 61.364 62.300 0.018 0.000 0.840 86 V CB 0.936 32.759 31.823 -0.001 0.000 0.994 86 V HN 0.480 nan 8.190 nan 0.000 0.431 87 L N 4.816 126.043 121.223 0.007 0.000 2.313 87 L HA 0.677 5.355 4.340 0.563 0.000 0.268 87 L C -0.519 176.327 176.870 -0.039 0.000 1.010 87 L CA -0.615 54.232 54.840 0.011 0.000 0.814 87 L CB 1.762 43.865 42.059 0.073 0.000 1.304 87 L HN 0.577 nan 8.230 nan 0.000 0.441 88 L N 0.436 121.634 121.223 -0.041 0.000 2.325 88 L HA 0.622 5.300 4.340 0.563 0.000 0.281 88 L C -0.263 176.582 176.870 -0.043 0.000 1.004 88 L CA 0.167 54.968 54.840 -0.065 0.000 0.823 88 L CB 1.629 43.639 42.059 -0.082 0.000 1.236 88 L HN 0.540 nan 8.230 nan 0.000 0.415 89 S N 3.697 119.387 115.700 -0.017 0.000 2.554 89 S HA 0.786 5.594 4.470 0.563 0.000 0.278 89 S C -0.727 173.884 174.600 0.020 0.000 1.242 89 S CA -0.542 57.687 58.200 0.048 0.000 1.051 89 S CB 0.823 64.152 63.200 0.216 0.000 0.986 89 S HN 0.499 nan 8.310 nan 0.000 0.502 90 V N 6.325 126.289 119.914 0.083 0.000 2.495 90 V HA 0.649 5.107 4.120 0.563 0.000 0.298 90 V C -0.134 176.242 176.094 0.471 0.000 1.031 90 V CA -0.825 61.622 62.300 0.244 0.000 0.871 90 V CB 0.776 32.774 31.823 0.291 0.000 0.988 90 V HN 0.864 nan 8.190 nan 0.000 0.432 91 L N 2.057 123.469 121.223 0.315 0.000 2.376 91 L HA 1.060 5.738 4.340 0.563 0.000 0.258 91 L C 0.408 177.273 176.870 -0.009 0.000 1.013 91 L CA -0.719 54.237 54.840 0.193 0.000 0.822 91 L CB 1.987 44.070 42.059 0.040 0.000 1.388 91 L HN 0.706 nan 8.230 nan 0.000 0.413 92 G N 0.227 108.913 108.800 -0.189 0.000 2.630 92 G HA2 0.078 4.376 3.960 0.563 0.000 0.236 92 G HA3 0.078 4.376 3.960 0.563 0.000 0.236 92 G C -0.173 174.603 174.900 -0.207 0.000 1.248 92 G CA -0.139 44.766 45.100 -0.326 0.000 0.844 92 G HN 0.979 nan 8.290 nan 0.000 0.588 93 N N -0.886 117.663 118.700 -0.252 0.000 2.547 93 N HA 0.016 5.094 4.740 0.563 0.000 0.285 93 N C -0.045 175.456 175.510 -0.014 0.000 1.600 93 N CA -0.502 52.481 53.050 -0.111 0.000 0.872 93 N CB -0.075 38.421 38.487 0.014 0.000 1.412 93 N HN 0.751 nan 8.380 nan 0.000 0.489 94 H N -0.469 118.554 119.070 -0.079 0.000 2.861 94 H HA -0.162 4.733 4.556 0.566 0.000 0.289 94 H C -0.118 175.148 175.328 -0.104 0.000 1.176 94 H CA 0.871 56.868 56.048 -0.084 0.000 1.146 94 H CB -1.508 28.224 29.762 -0.050 0.000 1.330 94 H HN 0.658 nan 8.280 nan 0.000 0.379 95 Q N -0.352 119.398 119.800 -0.083 0.000 2.179 95 Q HA 0.296 4.974 4.340 0.563 0.000 0.213 95 Q C 1.770 177.644 176.000 -0.210 0.000 0.833 95 Q CA 0.401 56.165 55.803 -0.065 0.000 0.990 95 Q CB 1.342 30.087 28.738 0.012 0.000 1.132 95 Q HN 0.648 nan 8.270 nan 0.000 0.493 96 G N 1.042 109.640 108.800 -0.337 0.000 2.299 96 G HA2 -0.333 3.965 3.960 0.563 0.000 0.237 96 G HA3 -0.333 3.965 3.960 0.563 0.000 0.237 96 G C 0.326 174.823 174.900 -0.672 0.000 1.027 96 G CA -0.049 44.767 45.100 -0.474 0.000 0.619 96 G HN 0.509 nan 8.290 nan 0.000 0.513 97 A N 0.634 123.036 122.820 -0.697 0.000 2.320 97 A HA 0.827 5.485 4.320 0.563 0.000 0.287 97 A C 0.690 177.837 177.584 -0.728 0.000 1.181 97 A CA 1.076 52.694 52.037 -0.698 0.000 0.831 97 A CB 0.950 19.649 19.000 -0.500 0.000 1.102 97 A HN 1.935 nan 8.150 nan 0.000 0.513 98 G N -0.056 108.288 108.800 -0.760 0.000 2.766 98 G HA2 0.519 4.817 3.960 0.563 0.000 0.288 98 G HA3 0.519 4.817 3.960 0.563 0.000 0.288 98 G C -0.170 174.479 174.900 -0.418 0.000 1.408 98 G CA -0.565 44.071 45.100 -0.774 0.000 0.852 98 G HN 0.327 nan 8.290 nan 0.000 0.487 99 F N 0.410 120.342 119.950 -0.029 0.000 2.333 99 F HA 0.115 4.979 4.527 0.562 0.000 0.300 99 F C 2.589 178.510 175.800 0.201 0.000 1.083 99 F CA 0.964 59.069 58.000 0.177 0.000 1.395 99 F CB -0.384 38.694 39.000 0.131 0.000 1.056 99 F HN 0.420 nan 8.300 nan 0.000 0.529 100 A N 0.073 123.017 122.820 0.205 0.000 2.348 100 A HA 0.114 4.772 4.320 0.563 0.000 0.224 100 A C 1.240 178.831 177.584 0.012 0.000 1.227 100 A CA 0.385 52.451 52.037 0.048 0.000 0.885 100 A CB -0.670 18.181 19.000 -0.248 0.000 0.933 100 A HN 0.360 nan 8.150 nan 0.000 0.506 101 N N -1.033 117.698 118.700 0.052 0.000 2.291 101 N HA 0.158 5.236 4.740 0.563 0.000 0.244 101 N C -0.737 174.722 175.510 -0.086 0.000 1.216 101 N CA -0.641 52.392 53.050 -0.029 0.000 0.879 101 N CB -0.759 37.746 38.487 0.030 0.000 1.167 101 N HN 0.154 nan 8.380 nan 0.000 0.515 102 F N 2.508 122.495 119.950 0.062 0.000 2.571 102 F HA 0.174 5.035 4.527 0.557 0.000 0.384 102 F C -0.628 175.211 175.800 0.066 0.000 1.058 102 F CA -1.367 56.677 58.000 0.074 0.000 1.200 102 F CB 0.800 39.866 39.000 0.110 0.000 1.077 102 F HN 0.016 nan 8.300 nan 0.000 0.558 103 P HA -0.108 nan 4.420 nan 0.000 0.222 103 P C -0.183 177.199 177.300 0.137 0.000 1.147 103 P CA 1.029 64.212 63.100 0.138 0.000 0.790 103 P CB 0.250 32.022 31.700 0.120 0.000 0.780 104 S N -2.835 112.967 115.700 0.170 0.000 2.625 104 S HA 0.237 5.045 4.470 0.563 0.000 0.271 104 S C 0.876 175.473 174.600 -0.004 0.000 1.161 104 S CA -0.768 57.478 58.200 0.076 0.000 0.820 104 S CB 1.701 64.929 63.200 0.045 0.000 1.137 104 S HN -0.179 nan 8.310 nan 0.000 0.470 105 Q N 0.588 120.221 119.800 -0.278 0.000 2.124 105 Q HA -0.174 4.504 4.340 0.563 0.000 0.202 105 Q C 1.837 177.719 176.000 -0.198 0.000 0.977 105 Q CA 2.137 57.617 55.803 -0.538 0.000 0.850 105 Q CB -0.449 27.856 28.738 -0.722 0.000 0.901 105 Q HN 0.894 nan 8.270 nan 0.000 0.429 106 Q N -0.403 119.333 119.800 -0.107 0.000 2.020 106 Q HA -0.159 4.519 4.340 0.563 0.000 0.202 106 Q C 1.989 177.984 176.000 -0.008 0.000 0.982 106 Q CA 1.968 57.746 55.803 -0.042 0.000 0.838 106 Q CB -0.229 28.504 28.738 -0.008 0.000 0.899 106 Q HN 0.421 nan 8.270 nan 0.000 0.423 107 A N 0.751 123.604 122.820 0.054 0.000 1.883 107 A HA -0.211 4.447 4.320 0.563 0.000 0.217 107 A C 2.312 179.811 177.584 -0.141 0.000 1.186 107 A CA 2.047 54.172 52.037 0.147 0.000 0.624 107 A CB -1.298 17.928 19.000 0.377 0.000 0.822 107 A HN 0.594 nan 8.150 nan 0.000 0.444 108 A N -0.953 121.655 122.820 -0.353 0.000 1.883 108 A HA -0.157 4.501 4.320 0.563 0.000 0.217 108 A C 2.515 179.876 177.584 -0.372 0.000 1.186 108 A CA 2.377 53.953 52.037 -0.769 0.000 0.624 108 A CB -1.123 17.727 19.000 -0.250 0.000 0.822 108 A HN 0.606 nan 8.150 nan 0.000 0.444 109 S N -0.659 114.940 115.700 -0.168 0.000 2.399 109 S HA -0.025 4.783 4.470 0.563 0.000 0.231 109 S C 2.097 176.672 174.600 -0.042 0.000 1.022 109 S CA 1.469 59.620 58.200 -0.082 0.000 0.983 109 S CB -0.460 62.702 63.200 -0.062 0.000 0.803 109 S HN 0.810 nan 8.310 nan 0.000 0.480 110 A N 0.130 122.937 122.820 -0.022 0.000 1.930 110 A HA 0.019 4.677 4.320 0.563 0.000 0.217 110 A C 1.918 179.548 177.584 0.076 0.000 1.175 110 A CA 1.358 53.419 52.037 0.041 0.000 0.627 110 A CB -0.916 18.140 19.000 0.094 0.000 0.815 110 A HN 0.637 nan 8.150 nan 0.000 0.443 111 F N 0.650 120.557 119.950 -0.071 0.000 2.206 111 F HA 0.048 4.906 4.527 0.551 0.000 0.298 111 F C 2.538 178.356 175.800 0.030 0.000 1.090 111 F CA 0.858 58.873 58.000 0.026 0.000 1.323 111 F CB -0.277 38.743 39.000 0.034 0.000 1.028 111 F HN 0.247 nan 8.300 nan 0.000 0.492 112 A N 0.085 122.955 122.820 0.083 0.000 1.940 112 A HA -0.262 4.396 4.320 0.563 0.000 0.219 112 A C 2.303 179.867 177.584 -0.032 0.000 1.176 112 A CA 1.917 53.979 52.037 0.042 0.000 0.631 112 A CB -0.834 18.177 19.000 0.019 0.000 0.814 112 A HN 0.433 nan 8.150 nan 0.000 0.446 113 K N -0.413 119.963 120.400 -0.040 0.000 2.097 113 K HA -0.192 4.466 4.320 0.563 0.000 0.206 113 K C 2.120 178.681 176.600 -0.064 0.000 1.049 113 K CA 1.600 57.861 56.287 -0.043 0.000 0.933 113 K CB -0.196 32.288 32.500 -0.027 0.000 0.717 113 K HN 0.662 nan 8.250 nan 0.000 0.442 114 Q N 0.327 120.054 119.800 -0.122 0.000 2.119 114 Q HA -0.104 4.574 4.340 0.563 0.000 0.201 114 Q C 2.207 178.142 176.000 -0.108 0.000 0.972 114 Q CA 1.178 56.895 55.803 -0.143 0.000 0.847 114 Q CB 0.004 28.577 28.738 -0.275 0.000 0.903 114 Q HN 0.323 nan 8.270 nan 0.000 0.433 115 L N 0.376 121.507 121.223 -0.153 0.000 2.044 115 L HA -0.155 4.523 4.340 0.563 0.000 0.205 115 L C 2.596 179.455 176.870 -0.018 0.000 1.075 115 L CA 1.367 56.162 54.840 -0.075 0.000 0.747 115 L CB -0.473 41.526 42.059 -0.099 0.000 0.903 115 L HN 0.236 nan 8.230 nan 0.000 0.435 116 S N -1.200 114.482 115.700 -0.030 0.000 2.402 116 S HA -0.163 4.645 4.470 0.563 0.000 0.229 116 S C 1.542 176.136 174.600 -0.009 0.000 1.021 116 S CA 1.080 59.268 58.200 -0.019 0.000 0.974 116 S CB -0.403 62.782 63.200 -0.026 0.000 0.800 116 S HN 0.335 nan 8.310 nan 0.000 0.484 117 D N 2.378 122.772 120.400 -0.010 0.000 2.117 117 D HA 0.093 5.071 4.640 0.563 0.000 0.198 117 D C 2.257 178.559 176.300 0.004 0.000 0.982 117 D CA 1.394 55.386 54.000 -0.013 0.000 0.828 117 D CB -0.620 40.171 40.800 -0.014 0.000 0.967 117 D HN 0.498 nan 8.370 nan 0.000 0.464 118 A N 0.451 123.323 122.820 0.086 0.000 1.877 118 A HA -0.130 4.528 4.320 0.563 0.000 0.216 118 A C 2.535 180.224 177.584 0.175 0.000 1.186 118 A CA 1.204 53.373 52.037 0.220 0.000 0.620 118 A CB -0.815 18.429 19.000 0.407 0.000 0.822 118 A HN 0.132 nan 8.150 nan 0.000 0.443 119 V N -0.067 119.903 119.914 0.094 0.000 2.255 119 V HA -0.306 4.152 4.120 0.563 0.000 0.247 119 V C 3.083 179.196 176.094 0.032 0.000 1.051 119 V CA 2.207 64.541 62.300 0.057 0.000 1.018 119 V CB -1.250 30.584 31.823 0.018 0.000 0.641 119 V HN 0.636 nan 8.190 nan 0.000 0.445 120 A N -0.469 122.349 122.820 -0.003 0.000 1.877 120 A HA -0.274 4.384 4.320 0.563 0.000 0.216 120 A C 2.345 179.886 177.584 -0.070 0.000 1.186 120 A CA 2.254 54.273 52.037 -0.030 0.000 0.620 120 A CB -0.534 18.444 19.000 -0.037 0.000 0.822 120 A HN 0.539 nan 8.150 nan 0.000 0.443 121 K N -1.562 118.750 120.400 -0.146 0.000 2.032 121 K HA -0.180 4.478 4.320 0.563 0.000 0.209 121 K C 1.336 177.727 176.600 -0.349 0.000 1.048 121 K CA 1.883 57.976 56.287 -0.324 0.000 0.927 121 K CB -0.303 31.854 32.500 -0.572 0.000 0.712 121 K HN 0.545 nan 8.250 nan 0.000 0.441 122 Y N -0.245 120.042 120.300 -0.022 0.000 2.466 122 Y HA 0.251 5.139 4.550 0.564 0.000 0.272 122 Y C 1.033 176.912 175.900 -0.035 0.000 1.169 122 Y CA 0.273 58.349 58.100 -0.039 0.000 1.285 122 Y CB 0.539 38.953 38.460 -0.076 0.000 1.078 122 Y HN 0.339 nan 8.280 nan 0.000 0.523 123 G N 0.772 109.617 108.800 0.075 0.000 2.272 123 G HA2 -0.260 4.038 3.960 0.563 0.000 0.280 123 G HA3 -0.260 4.038 3.960 0.563 0.000 0.280 123 G C -0.325 174.603 174.900 0.046 0.000 1.067 123 G CA -0.278 44.848 45.100 0.044 0.000 0.902 123 G HN 0.099 nan 8.290 nan 0.000 0.500 124 L N -0.133 121.120 121.223 0.051 0.000 2.468 124 L HA 0.466 5.144 4.340 0.563 0.000 0.254 124 L C 1.322 178.209 176.870 0.028 0.000 1.171 124 L CA -0.208 54.652 54.840 0.034 0.000 0.809 124 L CB 0.615 42.691 42.059 0.028 0.000 1.155 124 L HN 0.159 nan 8.230 nan 0.000 0.473 125 D N -0.246 120.172 120.400 0.031 0.000 2.369 125 D HA 0.324 5.302 4.640 0.563 0.000 0.211 125 D C 0.646 176.969 176.300 0.039 0.000 1.077 125 D CA 0.709 54.733 54.000 0.041 0.000 0.842 125 D CB 1.293 42.130 40.800 0.061 0.000 0.947 125 D HN 0.638 nan 8.370 nan 0.000 0.509 126 G N -0.458 108.359 108.800 0.027 0.000 2.333 126 G HA2 0.281 4.579 3.960 0.563 0.000 0.288 126 G HA3 0.281 4.579 3.960 0.563 0.000 0.288 126 G C -1.859 173.037 174.900 -0.007 0.000 1.286 126 G CA -0.627 44.482 45.100 0.015 0.000 0.865 126 G HN -0.037 nan 8.290 nan 0.000 0.506 127 V N 0.181 120.074 119.914 -0.036 0.000 2.962 127 V HA 0.731 5.189 4.120 0.563 0.000 0.313 127 V C -1.117 174.922 176.094 -0.092 0.000 1.099 127 V CA -0.406 61.822 62.300 -0.121 0.000 0.971 127 V CB 2.131 33.796 31.823 -0.263 0.000 1.028 127 V HN 1.014 nan 8.190 nan 0.000 0.430 128 D N 1.248 121.587 120.400 -0.103 0.000 2.649 128 D HA 0.546 5.524 4.640 0.563 0.000 0.249 128 D C -1.374 174.911 176.300 -0.026 0.000 1.112 128 D CA -0.246 53.806 54.000 0.087 0.000 0.850 128 D CB 1.382 42.358 40.800 0.294 0.000 1.399 128 D HN 0.263 nan 8.370 nan 0.000 0.503 129 F N 2.215 122.330 119.950 0.275 0.000 2.415 129 F HA 0.300 5.173 4.527 0.576 0.000 0.348 129 F C 0.281 176.299 175.800 0.362 0.000 1.119 129 F CA -0.615 57.505 58.000 0.200 0.000 1.069 129 F CB 1.464 40.611 39.000 0.245 0.000 1.124 129 F HN 0.236 nan 8.300 nan 0.000 0.472 130 D N 3.089 123.866 120.400 0.629 0.000 2.400 130 D HA 0.044 5.022 4.640 0.563 0.000 0.272 130 D C -0.915 175.665 176.300 0.467 0.000 1.220 130 D CA -0.440 53.852 54.000 0.485 0.000 0.897 130 D CB 0.302 41.283 40.800 0.302 0.000 1.134 130 D HN 0.345 nan 8.370 nan 0.000 0.507 131 D N 2.663 123.302 120.400 0.398 0.000 2.541 131 D HA 0.102 5.080 4.640 0.563 0.000 0.231 131 D C -0.574 175.680 176.300 -0.077 0.000 1.163 131 D CA 0.432 54.511 54.000 0.131 0.000 1.077 131 D CB 0.029 40.890 40.800 0.102 0.000 1.110 131 D HN 0.366 nan 8.370 nan 0.000 0.499 132 Q N 1.010 120.697 119.800 -0.188 0.000 2.421 132 Q HA 0.286 4.964 4.340 0.563 0.000 0.280 132 Q C -0.189 175.520 176.000 -0.486 0.000 1.085 132 Q CA -1.017 54.522 55.803 -0.440 0.000 0.807 132 Q CB 2.131 30.466 28.738 -0.672 0.000 1.405 132 Q HN 0.430 nan 8.270 nan 0.000 0.419 133 Y N -1.402 118.755 120.300 -0.237 0.000 4.929 133 Y HA -0.374 4.511 4.550 0.558 0.000 0.253 133 Y C 1.289 176.848 175.900 -0.568 0.000 0.946 133 Y CA 0.280 58.110 58.100 -0.449 0.000 1.905 133 Y CB -1.748 36.354 38.460 -0.596 0.000 1.400 133 Y HN 0.770 nan 8.280 nan 0.000 0.531 134 A N 0.638 123.186 122.820 -0.453 0.000 1.902 134 A HA -0.112 4.546 4.320 0.563 0.000 0.217 134 A C 1.121 178.366 177.584 -0.564 0.000 1.181 134 A CA 1.659 53.304 52.037 -0.654 0.000 0.623 134 A CB -0.343 17.996 19.000 -1.101 0.000 0.818 134 A HN 0.568 nan 8.150 nan 0.000 0.443 135 E N -1.888 118.044 120.200 -0.446 0.000 2.260 135 E HA -0.200 4.488 4.350 0.563 0.000 0.204 135 E C -1.343 175.096 176.600 -0.269 0.000 1.319 135 E CA 0.227 56.492 56.400 -0.225 0.000 0.679 135 E CB -2.151 27.494 29.700 -0.092 0.000 1.158 135 E HN 0.684 nan 8.360 nan 0.000 0.376 136 Y N 0.500 120.697 120.300 -0.172 0.000 2.802 136 Y HA 0.060 4.945 4.550 0.559 0.000 0.333 136 Y C 1.867 177.681 175.900 -0.144 0.000 1.244 136 Y CA 1.724 59.710 58.100 -0.189 0.000 1.558 136 Y CB 0.514 38.868 38.460 -0.177 0.000 1.233 136 Y HN 0.529 nan 8.280 nan 0.000 0.547 137 G N 1.851 110.623 108.800 -0.047 0.000 2.352 137 G HA2 -0.270 4.028 3.960 0.563 0.000 0.204 137 G HA3 -0.270 4.028 3.960 0.563 0.000 0.204 137 G C 0.048 174.906 174.900 -0.070 0.000 1.004 137 G CA -0.560 44.514 45.100 -0.043 0.000 0.648 137 G HN 0.530 nan 8.290 nan 0.000 0.491 138 N N 1.366 120.004 118.700 -0.103 0.000 2.454 138 N HA 0.359 5.437 4.740 0.563 0.000 0.254 138 N C 0.871 176.331 175.510 -0.083 0.000 1.228 138 N CA 0.864 53.868 53.050 -0.078 0.000 0.900 138 N CB 0.119 38.557 38.487 -0.082 0.000 1.089 138 N HN 0.553 nan 8.380 nan 0.000 0.449 139 N N 0.462 119.159 118.700 -0.006 0.000 2.776 139 N HA -0.198 4.880 4.740 0.563 0.000 0.249 139 N C 0.490 176.049 175.510 0.081 0.000 1.111 139 N CA 0.473 53.564 53.050 0.069 0.000 0.711 139 N CB -1.206 37.389 38.487 0.180 0.000 1.065 139 N HN 0.882 nan 8.380 nan 0.000 0.556 140 G N -1.333 107.483 108.800 0.026 0.000 2.168 140 G HA2 -0.379 3.919 3.960 0.563 0.000 0.263 140 G HA3 -0.379 3.919 3.960 0.563 0.000 0.263 140 G C 0.362 175.262 174.900 0.001 0.000 0.977 140 G CA 0.875 45.992 45.100 0.029 0.000 0.659 140 G HN 0.894 nan 8.290 nan 0.000 0.533 141 T N -1.194 113.310 114.554 -0.083 0.000 2.813 141 T HA 0.720 5.408 4.350 0.563 0.000 0.297 141 T C 0.767 175.418 174.700 -0.081 0.000 1.036 141 T CA 0.374 62.381 62.100 -0.155 0.000 1.044 141 T CB 1.972 70.609 68.868 -0.385 0.000 0.993 141 T HN 1.650 nan 8.240 nan 0.000 0.535 142 A N 1.397 124.177 122.820 -0.067 0.000 2.271 142 A HA 0.546 5.204 4.320 0.563 0.000 0.288 142 A C 0.537 178.113 177.584 -0.014 0.000 1.094 142 A CA -0.831 51.185 52.037 -0.034 0.000 0.828 142 A CB 0.243 19.227 19.000 -0.027 0.000 1.091 142 A HN 0.803 nan 8.150 nan 0.000 0.493 143 Q N -0.213 119.565 119.800 -0.036 0.000 2.407 143 Q HA 0.323 5.001 4.340 0.563 0.000 0.214 143 Q C -2.235 173.647 176.000 -0.196 0.000 1.043 143 Q CA -1.724 54.029 55.803 -0.085 0.000 0.983 143 Q CB -0.581 28.100 28.738 -0.095 0.000 1.211 143 Q HN 0.427 nan 8.270 nan 0.000 0.564 144 P HA -0.007 nan 4.420 nan 0.000 0.268 144 P C -0.450 176.709 177.300 -0.235 0.000 1.208 144 P CA 0.206 63.024 63.100 -0.471 0.000 0.777 144 P CB 0.468 31.762 31.700 -0.677 0.000 0.875 145 N N 0.537 119.136 118.700 -0.168 0.000 2.890 145 N HA 0.256 5.334 4.740 0.563 0.000 0.317 145 N C -0.424 175.011 175.510 -0.125 0.000 1.355 145 N CA -0.688 52.289 53.050 -0.122 0.000 0.803 145 N CB 1.028 39.458 38.487 -0.096 0.000 1.465 145 N HN 0.124 nan 8.380 nan 0.000 0.591 146 D N -0.447 119.872 120.400 -0.134 0.000 2.323 146 D HA -0.034 4.944 4.640 0.563 0.000 0.209 146 D C 1.562 177.676 176.300 -0.310 0.000 0.973 146 D CA 1.074 55.003 54.000 -0.118 0.000 0.874 146 D CB 0.073 40.886 40.800 0.023 0.000 0.930 146 D HN 0.601 nan 8.370 nan 0.000 0.521 147 S N -1.130 114.204 115.700 -0.609 0.000 2.527 147 S HA 0.018 4.826 4.470 0.563 0.000 0.227 147 S C 1.946 176.231 174.600 -0.525 0.000 1.059 147 S CA 0.392 57.960 58.200 -1.053 0.000 0.919 147 S CB 0.330 62.667 63.200 -1.438 0.000 0.805 147 S HN 0.029 nan 8.310 nan 0.000 0.500 148 S N 1.591 117.206 115.700 -0.140 0.000 2.377 148 S HA -0.188 4.620 4.470 0.563 0.000 0.224 148 S C 1.531 176.260 174.600 0.214 0.000 1.042 148 S CA 1.760 60.056 58.200 0.160 0.000 1.086 148 S CB -0.891 62.452 63.200 0.237 0.000 0.995 148 S HN 0.490 nan 8.310 nan 0.000 0.428 149 F N 1.927 121.881 119.950 0.008 0.000 2.161 149 F HA -0.043 4.810 4.527 0.544 0.000 0.300 149 F C 2.265 178.021 175.800 -0.073 0.000 1.089 149 F CA 1.148 59.137 58.000 -0.018 0.000 1.282 149 F CB -0.805 38.182 39.000 -0.022 0.000 1.010 149 F HN 0.091 nan 8.300 nan 0.000 0.485 150 V N -0.270 119.604 119.914 -0.066 0.000 2.295 150 V HA -0.334 4.124 4.120 0.563 0.000 0.246 150 V C 2.561 178.570 176.094 -0.141 0.000 1.049 150 V CA 2.210 64.422 62.300 -0.146 0.000 1.024 150 V CB -0.900 30.874 31.823 -0.081 0.000 0.648 150 V HN 0.317 nan 8.190 nan 0.000 0.447 151 H N -0.692 118.359 119.070 -0.032 0.000 2.319 151 H HA -0.150 4.743 4.556 0.563 0.000 0.299 151 H C 2.141 177.405 175.328 -0.107 0.000 1.092 151 H CA 2.011 58.033 56.048 -0.044 0.000 1.302 151 H CB -0.587 29.159 29.762 -0.027 0.000 1.373 151 H HN 0.306 nan 8.280 nan 0.000 0.497 152 L N 0.557 121.775 121.223 -0.008 0.000 1.989 152 L HA -0.149 4.529 4.340 0.563 0.000 0.211 152 L C 2.428 179.186 176.870 -0.187 0.000 1.071 152 L CA 1.359 56.138 54.840 -0.102 0.000 0.749 152 L CB -0.843 41.188 42.059 -0.046 0.000 0.890 152 L HN 0.031 nan 8.230 nan 0.000 0.431 153 V N -1.044 118.626 119.914 -0.407 0.000 2.427 153 V HA -0.234 4.224 4.120 0.563 0.000 0.248 153 V C 2.436 178.361 176.094 -0.283 0.000 1.051 153 V CA 1.911 63.926 62.300 -0.475 0.000 1.048 153 V CB -1.051 30.278 31.823 -0.824 0.000 0.666 153 V HN 0.534 nan 8.190 nan 0.000 0.456 154 T N 0.714 115.153 114.554 -0.190 0.000 2.684 154 T HA -0.197 4.491 4.350 0.563 0.000 0.267 154 T C 2.113 176.764 174.700 -0.081 0.000 1.036 154 T CA 1.838 63.875 62.100 -0.106 0.000 1.148 154 T CB -0.441 68.412 68.868 -0.026 0.000 0.863 154 T HN 0.576 nan 8.240 nan 0.000 0.436 155 A N 1.257 124.041 122.820 -0.061 0.000 1.858 155 A HA -0.025 4.633 4.320 0.563 0.000 0.216 155 A C 2.264 179.817 177.584 -0.052 0.000 1.190 155 A CA 1.423 53.432 52.037 -0.047 0.000 0.617 155 A CB -0.958 18.018 19.000 -0.040 0.000 0.827 155 A HN 0.391 nan 8.150 nan 0.000 0.443 156 L N -0.298 120.892 121.223 -0.056 0.000 2.012 156 L HA -0.173 4.505 4.340 0.563 0.000 0.210 156 L C 2.439 179.265 176.870 -0.073 0.000 1.073 156 L CA 2.607 57.421 54.840 -0.043 0.000 0.748 156 L CB -0.620 41.440 42.059 0.002 0.000 0.891 156 L HN 0.413 nan 8.230 nan 0.000 0.431 157 R N 0.020 120.452 120.500 -0.113 0.000 2.096 157 R HA -0.042 4.636 4.340 0.563 0.000 0.235 157 R C 2.116 178.370 176.300 -0.076 0.000 1.127 157 R CA 1.636 57.668 56.100 -0.113 0.000 0.968 157 R CB -0.983 29.226 30.300 -0.152 0.000 0.861 157 R HN 0.485 nan 8.270 nan 0.000 0.440 158 A N 1.045 123.826 122.820 -0.065 0.000 1.883 158 A HA -0.238 4.420 4.320 0.563 0.000 0.217 158 A C 1.696 179.257 177.584 -0.039 0.000 1.186 158 A CA 1.958 53.968 52.037 -0.046 0.000 0.624 158 A CB -0.895 18.082 19.000 -0.038 0.000 0.822 158 A HN 0.697 nan 8.150 nan 0.000 0.444 159 N N -0.563 118.115 118.700 -0.038 0.000 2.463 159 N HA 0.042 5.120 4.740 0.563 0.000 0.181 159 N C 0.530 176.021 175.510 -0.032 0.000 1.078 159 N CA 1.020 54.051 53.050 -0.032 0.000 0.902 159 N CB -0.322 38.148 38.487 -0.029 0.000 0.970 159 N HN 0.613 nan 8.380 nan 0.000 0.451 160 M N -2.671 116.907 119.600 -0.037 0.000 2.353 160 M HA 0.530 5.348 4.480 0.563 0.000 0.218 160 M C -2.423 173.853 176.300 -0.041 0.000 1.044 160 M CA -1.604 53.675 55.300 -0.035 0.000 0.615 160 M CB 2.093 34.674 32.600 -0.032 0.000 1.531 160 M HN -0.275 nan 8.290 nan 0.000 0.378 161 P HA -0.165 nan 4.420 nan 0.000 0.219 161 P C 0.228 177.508 177.300 -0.034 0.000 1.150 161 P CA 1.498 64.575 63.100 -0.039 0.000 0.814 161 P CB -0.005 31.676 31.700 -0.031 0.000 0.787 162 D N -1.268 119.117 120.400 -0.025 0.000 2.358 162 D HA 0.055 5.033 4.640 0.563 0.000 0.224 162 D C 0.262 176.554 176.300 -0.014 0.000 1.123 162 D CA -0.034 53.955 54.000 -0.018 0.000 0.833 162 D CB 0.270 41.064 40.800 -0.010 0.000 0.946 162 D HN 0.029 nan 8.370 nan 0.000 0.505 163 K N 0.403 120.790 120.400 -0.022 0.000 2.280 163 K HA 0.493 5.151 4.320 0.563 0.000 0.234 163 K C 0.248 176.833 176.600 -0.024 0.000 1.028 163 K CA -0.964 55.314 56.287 -0.014 0.000 0.882 163 K CB 1.942 34.434 32.500 -0.013 0.000 1.194 163 K HN 0.015 nan 8.250 nan 0.000 0.458 164 I N 2.073 122.642 120.570 -0.002 0.000 2.395 164 I HA 0.284 4.792 4.170 0.563 0.000 0.289 164 I C 0.037 176.158 176.117 0.006 0.000 1.023 164 I CA -0.340 60.958 61.300 -0.002 0.000 1.350 164 I CB 0.489 38.536 38.000 0.079 0.000 1.409 164 I HN 0.202 nan 8.210 nan 0.000 0.507 165 I N 6.036 126.599 120.570 -0.012 0.000 2.439 165 I HA 0.287 4.795 4.170 0.563 0.000 0.285 165 I C -0.152 176.091 176.117 0.210 0.000 1.021 165 I CA -0.176 61.144 61.300 0.033 0.000 1.091 165 I CB 1.787 39.705 38.000 -0.137 0.000 1.242 165 I HN 0.611 nan 8.210 nan 0.000 0.439 166 S N 6.559 122.443 115.700 0.308 0.000 2.634 166 S HA 0.841 5.649 4.470 0.563 0.000 0.296 166 S C -1.093 173.674 174.600 0.279 0.000 1.104 166 S CA -0.814 57.513 58.200 0.212 0.000 0.920 166 S CB 2.681 65.885 63.200 0.006 0.000 1.111 166 S HN 0.447 nan 8.310 nan 0.000 0.493 167 L N 1.369 122.473 121.223 -0.199 0.000 2.406 167 L HA 0.505 5.183 4.340 0.563 0.000 0.272 167 L C -1.691 175.045 176.870 -0.224 0.000 0.980 167 L CA -0.643 54.107 54.840 -0.150 0.000 0.831 167 L CB 1.509 43.153 42.059 -0.693 0.000 1.253 167 L HN 0.879 nan 8.230 nan 0.000 0.406 168 Y N 4.211 124.528 120.300 0.028 0.000 2.624 168 Y HA 0.143 5.016 4.550 0.538 0.000 0.354 168 Y C 0.875 176.747 175.900 -0.046 0.000 1.051 168 Y CA 0.015 58.185 58.100 0.118 0.000 1.377 168 Y CB 0.286 38.901 38.460 0.257 0.000 1.168 168 Y HN 0.747 nan 8.280 nan 0.000 0.525 169 N N 6.410 124.960 118.700 -0.250 0.000 2.736 169 N HA 0.081 5.159 4.740 0.563 0.000 0.307 169 N C -1.114 174.270 175.510 -0.212 0.000 1.212 169 N CA 0.529 53.439 53.050 -0.232 0.000 1.158 169 N CB -0.454 37.878 38.487 -0.258 0.000 1.460 169 N HN 0.679 nan 8.380 nan 0.000 0.514 170 I N -0.091 120.402 120.570 -0.128 0.000 3.021 170 I HA 0.535 5.043 4.170 0.563 0.000 0.305 170 I C -0.190 175.878 176.117 -0.081 0.000 1.434 170 I CA -0.175 61.055 61.300 -0.116 0.000 0.969 170 I CB 1.475 39.368 38.000 -0.177 0.000 1.328 170 I HN 0.497 nan 8.210 nan 0.000 0.486 171 G N 4.819 113.569 108.800 -0.083 0.000 2.787 171 G HA2 -0.149 4.149 3.960 0.563 0.000 0.685 171 G HA3 -0.149 4.149 3.960 0.563 0.000 0.685 171 G C -2.628 172.191 174.900 -0.135 0.000 1.437 171 G CA -0.312 44.733 45.100 -0.091 0.000 0.872 171 G HN 0.508 nan 8.290 nan 0.000 0.566 172 P HA -0.135 nan 4.420 nan 0.000 0.216 172 P C 2.343 179.488 177.300 -0.258 0.000 1.154 172 P CA 3.165 66.117 63.100 -0.246 0.000 0.865 172 P CB -0.045 31.396 31.700 -0.432 0.000 0.789 173 A N 0.099 122.704 122.820 -0.359 0.000 1.865 173 A HA -0.182 4.476 4.320 0.563 0.000 0.217 173 A C 2.363 179.698 177.584 -0.415 0.000 1.191 173 A CA 2.366 54.008 52.037 -0.659 0.000 0.623 173 A CB -1.722 16.368 19.000 -1.516 0.000 0.826 173 A HN 0.197 nan 8.150 nan 0.000 0.444 174 A N 0.074 122.710 122.820 -0.307 0.000 2.042 174 A HA -0.126 4.532 4.320 0.563 0.000 0.222 174 A C 2.140 179.690 177.584 -0.057 0.000 1.167 174 A CA 2.322 54.284 52.037 -0.126 0.000 0.649 174 A CB -0.805 18.116 19.000 -0.132 0.000 0.809 174 A HN 1.133 nan 8.150 nan 0.000 0.457 175 S N -1.829 113.829 115.700 -0.068 0.000 2.582 175 S HA 0.357 5.165 4.470 0.563 0.000 0.234 175 S C 0.489 175.084 174.600 -0.009 0.000 0.961 175 S CA -0.526 57.651 58.200 -0.039 0.000 0.953 175 S CB 0.080 63.245 63.200 -0.057 0.000 0.800 175 S HN 0.495 nan 8.310 nan 0.000 0.471 176 R N 0.923 121.444 120.500 0.034 0.000 2.748 176 R HA 0.436 5.114 4.340 0.563 0.000 0.283 176 R C -0.197 176.213 176.300 0.184 0.000 1.507 176 R CA -0.093 56.052 56.100 0.075 0.000 1.666 176 R CB 0.306 30.625 30.300 0.031 0.000 1.237 176 R HN 0.297 nan 8.270 nan 0.000 0.633 177 L N -0.378 120.929 121.223 0.140 0.000 2.585 177 L HA 0.239 4.917 4.340 0.563 0.000 0.226 177 L C 0.067 176.989 176.870 0.087 0.000 1.113 177 L CA 0.503 55.427 54.840 0.141 0.000 0.876 177 L CB 0.619 42.748 42.059 0.116 0.000 1.072 177 L HN 0.140 nan 8.230 nan 0.000 0.468 178 S N -0.801 114.949 115.700 0.083 0.000 2.521 178 S HA 0.657 5.465 4.470 0.563 0.000 0.295 178 S C -1.482 173.200 174.600 0.136 0.000 1.098 178 S CA -0.428 57.815 58.200 0.072 0.000 0.999 178 S CB 2.251 65.476 63.200 0.041 0.000 1.034 178 S HN 0.103 nan 8.310 nan 0.000 0.483 179 Y N 0.513 120.784 120.300 -0.048 0.000 2.573 179 Y HA 0.492 5.380 4.550 0.563 0.000 0.328 179 Y C 0.394 176.265 175.900 -0.047 0.000 1.170 179 Y CA 0.456 58.517 58.100 -0.064 0.000 1.078 179 Y CB 0.555 38.938 38.460 -0.130 0.000 1.341 179 Y HN 0.964 nan 8.280 nan 0.000 0.459 180 G N 2.757 110.924 108.800 -1.055 0.000 3.274 180 G HA2 -0.182 4.116 3.960 0.563 0.000 0.313 180 G HA3 -0.182 4.116 3.960 0.563 0.000 0.313 180 G C 0.768 175.491 174.900 -0.294 0.000 1.295 180 G CA 0.335 45.052 45.100 -0.637 0.000 1.004 180 G HN 1.986 nan 8.290 nan 0.000 0.614 181 G N -1.070 107.630 108.800 -0.166 0.000 4.385 181 G HA2 0.595 4.893 3.960 0.563 0.000 0.283 181 G HA3 0.595 4.893 3.960 0.563 0.000 0.283 181 G C -0.451 174.415 174.900 -0.057 0.000 1.020 181 G CA 1.050 46.093 45.100 -0.096 0.000 0.790 181 G HN 1.422 nan 8.290 nan 0.000 0.420 182 V N 0.651 120.535 119.914 -0.050 0.000 2.656 182 V HA 0.489 4.947 4.120 0.563 0.000 0.307 182 V C -1.378 174.715 176.094 -0.003 0.000 1.051 182 V CA -1.083 61.205 62.300 -0.020 0.000 0.893 182 V CB 2.303 34.120 31.823 -0.011 0.000 0.999 182 V HN 0.122 nan 8.190 nan 0.000 0.426 183 D N 2.708 123.109 120.400 0.001 0.000 2.349 183 D HA 0.288 5.266 4.640 0.563 0.000 0.232 183 D C 0.654 176.962 176.300 0.014 0.000 1.071 183 D CA -0.292 53.717 54.000 0.016 0.000 0.832 183 D CB 2.197 43.007 40.800 0.017 0.000 1.086 183 D HN 0.467 nan 8.370 nan 0.000 0.504 184 V N 1.661 121.586 119.914 0.019 0.000 3.620 184 V HA 0.050 4.508 4.120 0.563 0.000 0.286 184 V C 1.668 177.817 176.094 0.091 0.000 1.288 184 V CA 0.119 62.413 62.300 -0.010 0.000 1.178 184 V CB -0.238 31.522 31.823 -0.106 0.000 0.986 184 V HN 0.309 nan 8.190 nan 0.000 0.431 185 S N 2.859 118.632 115.700 0.121 0.000 2.365 185 S HA -0.220 4.588 4.470 0.563 0.000 0.225 185 S C 1.622 176.316 174.600 0.157 0.000 1.039 185 S CA 2.202 60.502 58.200 0.165 0.000 1.033 185 S CB -0.460 62.785 63.200 0.077 0.000 0.887 185 S HN 0.986 nan 8.310 nan 0.000 0.447 186 D N 0.850 121.292 120.400 0.071 0.000 2.363 186 D HA -0.027 4.951 4.640 0.563 0.000 0.226 186 D C 1.123 177.424 176.300 0.002 0.000 1.020 186 D CA 0.446 54.468 54.000 0.037 0.000 0.892 186 D CB -0.247 40.561 40.800 0.014 0.000 0.900 186 D HN 0.326 nan 8.370 nan 0.000 0.531 187 K N -0.716 119.668 120.400 -0.027 0.000 2.361 187 K HA 0.100 4.758 4.320 0.563 0.000 0.196 187 K C 0.123 176.594 176.600 -0.215 0.000 1.039 187 K CA 0.075 56.269 56.287 -0.156 0.000 1.001 187 K CB 0.212 32.551 32.500 -0.268 0.000 0.795 187 K HN 0.131 nan 8.250 nan 0.000 0.495 188 F N 1.091 120.991 119.950 -0.083 0.000 2.370 188 F HA 0.071 4.922 4.527 0.540 0.000 0.324 188 F C 1.446 177.158 175.800 -0.147 0.000 1.116 188 F CA -0.232 57.711 58.000 -0.096 0.000 1.123 188 F CB 0.954 39.905 39.000 -0.082 0.000 1.238 188 F HN -0.111 nan 8.300 nan 0.000 0.536 189 D N 0.171 120.559 120.400 -0.021 0.000 2.394 189 D HA 0.044 5.022 4.640 0.563 0.000 0.226 189 D C -0.498 175.512 176.300 -0.484 0.000 0.990 189 D CA 1.019 54.812 54.000 -0.345 0.000 0.902 189 D CB 0.509 40.966 40.800 -0.572 0.000 1.038 189 D HN 0.364 nan 8.370 nan 0.000 0.499 190 Y N -0.532 119.754 120.300 -0.024 0.000 2.615 190 Y HA 0.584 5.454 4.550 0.534 0.000 0.341 190 Y C -0.606 174.994 175.900 -0.501 0.000 1.089 190 Y CA -1.352 56.621 58.100 -0.212 0.000 1.049 190 Y CB 2.336 40.627 38.460 -0.283 0.000 1.296 190 Y HN -0.206 nan 8.280 nan 0.000 0.470 191 A N 1.124 123.714 122.820 -0.383 0.000 2.566 191 A HA 0.782 5.440 4.320 0.563 0.000 0.297 191 A C -2.432 174.925 177.584 -0.378 0.000 1.059 191 A CA -0.718 50.970 52.037 -0.581 0.000 0.691 191 A CB 0.834 19.606 19.000 -0.380 0.000 1.282 191 A HN 0.766 nan 8.150 nan 0.000 0.401 192 W N 0.470 121.675 121.300 -0.158 0.000 3.167 192 W HA 0.657 5.389 4.660 0.119 0.000 0.324 192 W C -0.651 175.567 176.519 -0.501 0.000 1.230 192 W CA -1.533 55.638 57.345 -0.290 0.000 1.184 192 W CB 0.422 29.753 29.460 -0.214 0.000 1.414 192 W HN 0.691 nan 8.180 nan 0.000 0.551 193 N N 3.233 121.797 118.700 -0.227 0.000 2.411 193 N HA 0.111 5.189 4.740 0.563 0.000 0.261 193 N C -1.146 173.971 175.510 -0.655 0.000 1.248 193 N CA -1.108 51.710 53.050 -0.387 0.000 0.885 193 N CB 1.146 39.426 38.487 -0.344 0.000 1.062 193 N HN 0.302 nan 8.380 nan 0.000 0.471 194 P HA -0.009 nan 4.420 nan 0.000 0.234 194 P C -0.568 175.979 177.300 -1.256 0.000 1.175 194 P CA 0.613 62.961 63.100 -1.252 0.000 0.801 194 P CB 0.112 31.129 31.700 -1.139 0.000 0.891 195 Y N 0.447 120.389 120.300 -0.598 0.000 2.504 195 Y HA 0.208 5.109 4.550 0.584 0.000 0.351 195 Y C 0.878 176.504 175.900 -0.456 0.000 0.988 195 Y CA -0.995 56.800 58.100 -0.508 0.000 1.239 195 Y CB -0.504 37.789 38.460 -0.278 0.000 1.128 195 Y HN -0.109 nan 8.280 nan 0.000 0.525 196 Y N 0.912 121.191 120.300 -0.035 0.000 2.497 196 Y HA 0.280 5.151 4.550 0.535 0.000 0.334 196 Y C 1.498 177.406 175.900 0.013 0.000 1.199 196 Y CA 0.437 58.508 58.100 -0.048 0.000 1.425 196 Y CB 0.668 39.100 38.460 -0.047 0.000 1.291 196 Y HN 0.919 nan 8.280 nan 0.000 0.562 197 G N 1.075 109.976 108.800 0.169 0.000 2.162 197 G HA2 -0.277 4.021 3.960 0.563 0.000 0.260 197 G HA3 -0.277 4.021 3.960 0.563 0.000 0.260 197 G C 0.044 175.007 174.900 0.106 0.000 0.976 197 G CA 0.373 45.549 45.100 0.127 0.000 0.655 197 G HN 1.010 nan 8.290 nan 0.000 0.533 198 T N -3.438 111.172 114.554 0.094 0.000 2.907 198 T HA 0.631 5.319 4.350 0.563 0.000 0.290 198 T C -0.617 174.173 174.700 0.150 0.000 1.066 198 T CA -0.601 61.562 62.100 0.106 0.000 1.012 198 T CB 2.669 71.573 68.868 0.061 0.000 1.184 198 T HN 0.871 nan 8.240 nan 0.000 0.522 199 W N 1.723 123.006 121.300 -0.029 0.000 2.529 199 W HA 0.577 5.583 4.660 0.576 0.000 0.321 199 W C -1.326 175.158 176.519 -0.058 0.000 1.047 199 W CA -0.688 56.629 57.345 -0.047 0.000 1.216 199 W CB 1.433 30.877 29.460 -0.028 0.000 1.357 199 W HN 0.800 nan 8.180 nan 0.000 0.489 200 Q N 5.208 124.754 119.800 -0.423 0.000 2.605 200 Q HA 0.077 4.755 4.340 0.563 0.000 0.228 200 Q C -1.333 174.374 176.000 -0.487 0.000 0.805 200 Q CA -0.253 55.369 55.803 -0.303 0.000 0.894 200 Q CB 2.059 30.722 28.738 -0.125 0.000 1.469 200 Q HN 0.319 nan 8.270 nan 0.000 0.445 201 V N 4.935 124.563 119.914 -0.477 0.000 2.450 201 V HA 0.099 4.557 4.120 0.563 0.000 0.281 201 V C -1.985 173.954 176.094 -0.259 0.000 1.019 201 V CA -0.623 61.407 62.300 -0.450 0.000 1.062 201 V CB 0.115 31.795 31.823 -0.238 0.000 0.979 201 V HN 0.550 nan 8.190 nan 0.000 0.477 202 P HA 0.093 nan 4.420 nan 0.000 0.264 202 P C 1.060 178.290 177.300 -0.116 0.000 1.193 202 P CA 0.283 63.273 63.100 -0.185 0.000 0.763 202 P CB 0.783 32.365 31.700 -0.197 0.000 0.810 203 G N 3.604 112.348 108.800 -0.093 0.000 2.598 203 G HA2 -0.108 4.190 3.960 0.563 0.000 0.215 203 G HA3 -0.108 4.190 3.960 0.563 0.000 0.215 203 G C 0.674 175.548 174.900 -0.044 0.000 1.131 203 G CA -0.136 44.932 45.100 -0.054 0.000 0.785 203 G HN 0.536 nan 8.290 nan 0.000 0.539 204 I N 1.316 121.844 120.570 -0.070 0.000 2.775 204 I HA 0.241 4.749 4.170 0.563 0.000 0.290 204 I C 1.039 177.144 176.117 -0.019 0.000 1.203 204 I CA -0.469 60.795 61.300 -0.059 0.000 1.433 204 I CB 0.860 38.786 38.000 -0.122 0.000 1.354 204 I HN 0.084 nan 8.210 nan 0.000 0.579 205 A N 8.691 131.511 122.820 0.000 0.000 3.051 205 A HA 0.373 5.031 4.320 0.563 0.000 0.257 205 A C -0.226 177.375 177.584 0.028 0.000 1.785 205 A CA -0.075 51.974 52.037 0.018 0.000 1.420 205 A CB -0.879 18.133 19.000 0.019 0.000 1.063 205 A HN 0.667 nan 8.150 nan 0.000 0.630 206 L N 1.692 122.935 121.223 0.033 0.000 2.333 206 L HA 0.499 5.177 4.340 0.563 0.000 0.269 206 L C -1.985 174.927 176.870 0.070 0.000 1.010 206 L CA -2.381 52.487 54.840 0.047 0.000 0.818 206 L CB 2.576 44.661 42.059 0.043 0.000 1.306 206 L HN 0.303 nan 8.230 nan 0.000 0.430 207 P HA 0.107 nan 4.420 nan 0.000 0.272 207 P C -0.233 177.137 177.300 0.118 0.000 1.230 207 P CA -0.408 62.737 63.100 0.076 0.000 0.788 207 P CB 0.852 32.589 31.700 0.060 0.000 0.949 208 K N 1.238 121.692 120.400 0.089 0.000 2.173 208 K HA -0.191 4.467 4.320 0.563 0.000 0.207 208 K C 1.935 178.653 176.600 0.196 0.000 1.046 208 K CA 1.900 58.254 56.287 0.112 0.000 0.929 208 K CB -0.664 31.673 32.500 -0.272 0.000 0.720 208 K HN 0.508 nan 8.250 nan 0.000 0.453 209 A N 1.117 124.022 122.820 0.142 0.000 2.076 209 A HA -0.191 4.467 4.320 0.563 0.000 0.220 209 A C 1.516 179.262 177.584 0.268 0.000 1.160 209 A CA 1.317 53.462 52.037 0.181 0.000 0.653 209 A CB -0.136 18.951 19.000 0.145 0.000 0.801 209 A HN 0.369 nan 8.150 nan 0.000 0.455 210 Q N -1.021 118.944 119.800 0.275 0.000 2.175 210 Q HA 0.475 5.153 4.340 0.563 0.000 0.225 210 Q C -1.036 175.155 176.000 0.319 0.000 0.837 210 Q CA -0.133 55.898 55.803 0.379 0.000 1.032 210 Q CB 0.659 29.541 28.738 0.241 0.000 1.137 210 Q HN 0.526 nan 8.270 nan 0.000 0.483 211 L N -0.281 121.106 121.223 0.273 0.000 2.381 211 L HA 0.531 5.209 4.340 0.563 0.000 0.268 211 L C -0.322 176.612 176.870 0.107 0.000 0.997 211 L CA -0.819 54.118 54.840 0.162 0.000 0.818 211 L CB 2.283 44.429 42.059 0.146 0.000 1.310 211 L HN -0.170 nan 8.230 nan 0.000 0.416 212 S N 2.363 118.062 115.700 -0.001 0.000 2.406 212 S HA 0.407 5.215 4.470 0.563 0.000 0.224 212 S C -2.062 172.313 174.600 -0.375 0.000 1.426 212 S CA -1.317 56.827 58.200 -0.093 0.000 1.179 212 S CB 0.805 64.060 63.200 0.092 0.000 1.042 212 S HN 0.335 nan 8.310 nan 0.000 0.479 213 P HA 0.088 nan 4.420 nan 0.000 0.225 213 P C 0.028 176.790 177.300 -0.897 0.000 1.148 213 P CA 0.548 62.945 63.100 -1.173 0.000 0.779 213 P CB 0.164 30.469 31.700 -2.324 0.000 0.780 214 A N -0.206 122.275 122.820 -0.565 0.000 2.303 214 A HA 0.718 5.376 4.320 0.563 0.000 0.317 214 A C -0.282 177.116 177.584 -0.309 0.000 1.149 214 A CA -0.267 51.645 52.037 -0.208 0.000 0.822 214 A CB 0.737 19.811 19.000 0.122 0.000 1.131 214 A HN 0.100 nan 8.150 nan 0.000 0.493 215 A N 1.180 123.866 122.820 -0.223 0.000 2.437 215 A HA 0.659 5.317 4.320 0.563 0.000 0.293 215 A C -0.600 176.982 177.584 -0.004 0.000 1.038 215 A CA 0.019 51.935 52.037 -0.201 0.000 0.708 215 A CB 1.056 19.890 19.000 -0.276 0.000 1.251 215 A HN 2.274 nan 8.150 nan 0.000 0.409 216 V N -0.536 119.376 119.914 -0.004 0.000 2.962 216 V HA 0.820 5.278 4.120 0.563 0.000 0.313 216 V C -0.481 175.591 176.094 -0.038 0.000 1.099 216 V CA -0.714 61.620 62.300 0.056 0.000 0.971 216 V CB 1.902 33.732 31.823 0.012 0.000 1.028 216 V HN 0.939 nan 8.190 nan 0.000 0.430 217 E N 3.312 123.463 120.200 -0.082 0.000 2.114 217 E HA 0.401 5.089 4.350 0.563 0.000 0.266 217 E C -0.694 175.846 176.600 -0.101 0.000 0.896 217 E CA -0.875 55.384 56.400 -0.234 0.000 0.750 217 E CB 1.272 30.812 29.700 -0.267 0.000 1.121 217 E HN 0.727 nan 8.360 nan 0.000 0.413 218 I N 3.905 124.410 120.570 -0.110 0.000 2.668 218 I HA 0.013 4.521 4.170 0.563 0.000 0.285 218 I C 1.491 177.571 176.117 -0.060 0.000 1.168 218 I CA 1.392 62.669 61.300 -0.038 0.000 1.424 218 I CB 0.065 38.050 38.000 -0.024 0.000 1.377 218 I HN 1.016 nan 8.210 nan 0.000 0.560 219 G N 5.832 114.623 108.800 -0.015 0.000 2.195 219 G HA2 -0.241 4.057 3.960 0.563 0.000 0.246 219 G HA3 -0.241 4.057 3.960 0.563 0.000 0.246 219 G C 1.248 176.144 174.900 -0.007 0.000 0.984 219 G CA 0.036 45.127 45.100 -0.015 0.000 0.633 219 G HN 0.522 nan 8.290 nan 0.000 0.525 220 R N -0.277 120.221 120.500 -0.003 0.000 2.444 220 R HA 0.213 4.891 4.340 0.563 0.000 0.201 220 R C 0.674 176.997 176.300 0.039 0.000 0.861 220 R CA 1.190 57.300 56.100 0.017 0.000 1.034 220 R CB -0.343 29.967 30.300 0.017 0.000 1.347 220 R HN 0.339 nan 8.270 nan 0.000 0.659 221 T N 2.049 116.631 114.554 0.047 0.000 2.884 221 T HA 0.129 4.817 4.350 0.563 0.000 0.298 221 T C 0.308 175.048 174.700 0.067 0.000 0.998 221 T CA -0.039 62.104 62.100 0.071 0.000 1.124 221 T CB 1.243 70.166 68.868 0.091 0.000 0.931 221 T HN 0.253 nan 8.240 nan 0.000 0.531 222 S N 3.549 119.287 115.700 0.064 0.000 2.572 222 S HA 0.135 4.943 4.470 0.563 0.000 0.279 222 S C 1.343 175.984 174.600 0.068 0.000 1.341 222 S CA -0.754 57.479 58.200 0.055 0.000 1.043 222 S CB 0.694 63.921 63.200 0.046 0.000 0.887 222 S HN 0.686 nan 8.310 nan 0.000 0.516 223 R N 1.321 121.856 120.500 0.057 0.000 2.193 223 R HA -0.076 4.602 4.340 0.563 0.000 0.229 223 R C 2.470 178.805 176.300 0.058 0.000 1.110 223 R CA 1.174 57.311 56.100 0.062 0.000 0.988 223 R CB -0.795 29.528 30.300 0.038 0.000 0.871 223 R HN 0.768 nan 8.270 nan 0.000 0.458 224 S N 0.271 115.999 115.700 0.047 0.000 2.355 224 S HA -0.125 4.683 4.470 0.563 0.000 0.222 224 S C 1.802 176.434 174.600 0.053 0.000 1.031 224 S CA 1.743 59.966 58.200 0.039 0.000 0.993 224 S CB -0.088 63.129 63.200 0.029 0.000 0.859 224 S HN 0.291 nan 8.310 nan 0.000 0.453 225 T N 1.553 116.148 114.554 0.069 0.000 2.857 225 T HA 0.026 4.714 4.350 0.563 0.000 0.266 225 T C 1.842 176.622 174.700 0.132 0.000 1.048 225 T CA 1.166 63.319 62.100 0.088 0.000 1.139 225 T CB -0.367 68.553 68.868 0.088 0.000 0.874 225 T HN 0.244 nan 8.240 nan 0.000 0.455 226 V N 1.947 121.952 119.914 0.151 0.000 2.233 226 V HA -0.211 4.247 4.120 0.563 0.000 0.247 226 V C 2.935 179.157 176.094 0.214 0.000 1.050 226 V CA 1.955 64.397 62.300 0.237 0.000 1.010 226 V CB -1.282 30.688 31.823 0.244 0.000 0.637 226 V HN 0.526 nan 8.190 nan 0.000 0.444 227 A N -0.037 122.856 122.820 0.120 0.000 1.883 227 A HA -0.337 4.321 4.320 0.563 0.000 0.217 227 A C 2.040 179.649 177.584 0.041 0.000 1.186 227 A CA 2.382 54.452 52.037 0.054 0.000 0.624 227 A CB -0.877 18.135 19.000 0.019 0.000 0.822 227 A HN 0.637 nan 8.150 nan 0.000 0.444 228 D N -0.197 120.234 120.400 0.051 0.000 2.116 228 D HA -0.153 4.825 4.640 0.563 0.000 0.193 228 D C 1.781 178.107 176.300 0.042 0.000 0.998 228 D CA 1.568 55.584 54.000 0.027 0.000 0.836 228 D CB -0.221 40.593 40.800 0.024 0.000 0.951 228 D HN 0.444 nan 8.370 nan 0.000 0.449 229 L N -0.283 121.028 121.223 0.146 0.000 2.156 229 L HA 0.027 4.705 4.340 0.563 0.000 0.208 229 L C 2.555 179.620 176.870 0.326 0.000 1.095 229 L CA 0.876 55.887 54.840 0.286 0.000 0.770 229 L CB -0.422 41.885 42.059 0.413 0.000 0.914 229 L HN 0.059 nan 8.230 nan 0.000 0.439 230 A N -0.074 122.834 122.820 0.146 0.000 1.969 230 A HA -0.158 4.500 4.320 0.563 0.000 0.218 230 A C 2.425 179.961 177.584 -0.081 0.000 1.169 230 A CA 1.157 53.074 52.037 -0.200 0.000 0.635 230 A CB -0.350 18.433 19.000 -0.363 0.000 0.810 230 A HN 0.270 nan 8.150 nan 0.000 0.445 231 R N -1.035 119.445 120.500 -0.034 0.000 2.057 231 R HA -0.064 4.614 4.340 0.563 0.000 0.229 231 R C 2.527 178.807 176.300 -0.032 0.000 1.136 231 R CA 1.454 57.529 56.100 -0.042 0.000 0.952 231 R CB -0.279 29.993 30.300 -0.047 0.000 0.848 231 R HN 0.547 nan 8.270 nan 0.000 0.430 232 R N 0.179 120.633 120.500 -0.077 0.000 2.105 232 R HA -0.121 4.557 4.340 0.563 0.000 0.239 232 R C 1.883 178.197 176.300 0.023 0.000 1.135 232 R CA 1.981 57.944 56.100 -0.228 0.000 0.967 232 R CB -0.214 29.690 30.300 -0.661 0.000 0.861 232 R HN 0.153 nan 8.270 nan 0.000 0.442 233 T N 0.097 114.843 114.554 0.320 0.000 2.684 233 T HA -0.130 4.558 4.350 0.563 0.000 0.267 233 T C 1.786 176.694 174.700 0.347 0.000 1.036 233 T CA 1.652 64.095 62.100 0.572 0.000 1.148 233 T CB -0.181 68.962 68.868 0.458 0.000 0.863 233 T HN 0.053 nan 8.240 nan 0.000 0.436 234 V N 1.689 121.696 119.914 0.155 0.000 2.358 234 V HA -0.142 4.316 4.120 0.563 0.000 0.246 234 V C 2.378 178.516 176.094 0.073 0.000 1.047 234 V CA 1.684 64.034 62.300 0.085 0.000 1.035 234 V CB -0.606 31.223 31.823 0.010 0.000 0.658 234 V HN 0.367 nan 8.190 nan 0.000 0.452 235 D N 0.238 120.669 120.400 0.052 0.000 2.092 235 D HA -0.139 4.839 4.640 0.563 0.000 0.193 235 D C 2.169 178.494 176.300 0.042 0.000 0.994 235 D CA 1.257 55.271 54.000 0.023 0.000 0.828 235 D CB -0.215 40.574 40.800 -0.019 0.000 0.963 235 D HN 0.478 nan 8.370 nan 0.000 0.450 236 E N -0.324 119.940 120.200 0.106 0.000 2.511 236 E HA 0.117 4.805 4.350 0.563 0.000 0.196 236 E C 1.032 177.619 176.600 -0.023 0.000 1.066 236 E CA 0.633 57.114 56.400 0.134 0.000 0.871 236 E CB 0.254 30.191 29.700 0.395 0.000 0.863 236 E HN 0.317 nan 8.360 nan 0.000 0.520 237 G N 1.468 110.272 108.800 0.006 0.000 2.204 237 G HA2 -0.278 4.020 3.960 0.563 0.000 0.244 237 G HA3 -0.278 4.020 3.960 0.563 0.000 0.244 237 G C -0.463 174.327 174.900 -0.183 0.000 1.062 237 G CA -0.149 44.899 45.100 -0.087 0.000 0.798 237 G HN 0.191 nan 8.290 nan 0.000 0.496 238 Y N -0.551 119.850 120.300 0.168 0.000 2.310 238 Y HA 0.505 5.394 4.550 0.566 0.000 0.326 238 Y C 1.624 177.609 175.900 0.141 0.000 1.151 238 Y CA 0.476 58.669 58.100 0.154 0.000 1.195 238 Y CB 1.889 40.450 38.460 0.169 0.000 1.210 238 Y HN 0.095 nan 8.280 nan 0.000 0.483 239 G N 1.320 110.293 108.800 0.289 0.000 3.088 239 G HA2 0.318 4.616 3.960 0.563 0.000 0.217 239 G HA3 0.318 4.616 3.960 0.563 0.000 0.217 239 G C -0.540 174.490 174.900 0.217 0.000 1.159 239 G CA 0.110 45.344 45.100 0.224 0.000 0.760 239 G HN 0.345 nan 8.290 nan 0.000 0.550 240 V N -0.485 119.565 119.914 0.228 0.000 2.876 240 V HA 0.550 5.008 4.120 0.563 0.000 0.312 240 V C -1.583 174.625 176.094 0.190 0.000 1.085 240 V CA -1.177 61.221 62.300 0.163 0.000 0.945 240 V CB 2.147 34.059 31.823 0.148 0.000 1.017 240 V HN 0.146 nan 8.190 nan 0.000 0.428 241 Y N 3.812 124.089 120.300 -0.039 0.000 2.333 241 Y HA 0.539 5.434 4.550 0.575 0.000 0.324 241 Y C -0.872 174.903 175.900 -0.207 0.000 1.033 241 Y CA -0.762 57.268 58.100 -0.116 0.000 1.224 241 Y CB 1.349 39.713 38.460 -0.160 0.000 1.120 241 Y HN 0.588 nan 8.280 nan 0.000 0.457 242 L N 6.336 127.233 121.223 -0.542 0.000 2.319 242 L HA 0.445 5.123 4.340 0.563 0.000 0.280 242 L C -0.537 175.999 176.870 -0.556 0.000 1.099 242 L CA 0.760 55.264 54.840 -0.560 0.000 0.828 242 L CB 0.877 42.602 42.059 -0.556 0.000 1.150 242 L HN 0.766 nan 8.230 nan 0.000 0.442 243 T N 5.164 119.518 114.554 -0.332 0.000 2.887 243 T HA 0.492 5.180 4.350 0.563 0.000 0.288 243 T C -1.516 173.143 174.700 -0.068 0.000 1.021 243 T CA -0.260 61.719 62.100 -0.202 0.000 1.000 243 T CB 1.537 70.349 68.868 -0.093 0.000 1.034 243 T HN 0.501 nan 8.240 nan 0.000 0.467 244 Y N 2.514 122.625 120.300 -0.315 0.000 2.524 244 Y HA 0.461 5.332 4.550 0.535 0.000 0.347 244 Y C 0.509 176.165 175.900 -0.406 0.000 1.005 244 Y CA -0.773 57.077 58.100 -0.418 0.000 1.025 244 Y CB 1.359 39.350 38.460 -0.782 0.000 1.275 244 Y HN 0.912 nan 8.280 nan 0.000 0.460 245 N N 3.025 120.979 118.700 -1.243 0.000 2.815 245 N HA -0.236 4.842 4.740 0.563 0.000 0.249 245 N C -1.179 174.038 175.510 -0.489 0.000 1.114 245 N CA 0.324 52.726 53.050 -1.080 0.000 0.717 245 N CB -0.549 37.250 38.487 -1.146 0.000 1.074 245 N HN 0.597 nan 8.380 nan 0.000 0.555 246 L N 1.544 122.547 121.223 -0.367 0.000 2.525 246 L HA 0.111 4.789 4.340 0.563 0.000 0.278 246 L C 0.609 177.376 176.870 -0.172 0.000 1.218 246 L CA 0.627 55.330 54.840 -0.228 0.000 0.878 246 L CB 0.578 42.471 42.059 -0.276 0.000 1.127 246 L HN 0.222 nan 8.230 nan 0.000 0.492 247 D N 2.537 122.882 120.400 -0.091 0.000 2.668 247 D HA 0.397 5.375 4.640 0.563 0.000 0.249 247 D C 0.695 177.000 176.300 0.009 0.000 1.150 247 D CA 0.038 54.005 54.000 -0.056 0.000 1.090 247 D CB 0.493 41.259 40.800 -0.057 0.000 1.244 247 D HN 0.468 nan 8.370 nan 0.000 0.636 248 G N -1.557 107.249 108.800 0.009 0.000 2.939 248 G HA2 0.331 4.629 3.960 0.563 0.000 0.210 248 G HA3 0.331 4.629 3.960 0.563 0.000 0.210 248 G C 0.819 175.746 174.900 0.044 0.000 1.160 248 G CA 0.205 45.322 45.100 0.028 0.000 0.770 248 G HN 0.616 nan 8.290 nan 0.000 0.543 249 G N -0.041 108.785 108.800 0.043 0.000 2.653 249 G HA2 0.323 4.621 3.960 0.563 0.000 0.265 249 G HA3 0.323 4.621 3.960 0.563 0.000 0.265 249 G C -0.716 174.240 174.900 0.093 0.000 1.237 249 G CA -0.315 44.815 45.100 0.048 0.000 0.946 249 G HN 0.068 nan 8.290 nan 0.000 0.522 250 D N -0.887 119.562 120.400 0.083 0.000 2.342 250 D HA 0.200 5.178 4.640 0.563 0.000 0.260 250 D C 0.747 177.129 176.300 0.136 0.000 1.278 250 D CA -0.245 53.827 54.000 0.120 0.000 0.910 250 D CB 0.708 41.553 40.800 0.074 0.000 1.079 250 D HN 0.102 nan 8.370 nan 0.000 0.496 251 R N 2.095 122.732 120.500 0.228 0.000 2.613 251 R HA 0.202 4.880 4.340 0.563 0.000 0.361 251 R C 1.494 177.821 176.300 0.044 0.000 1.072 251 R CA -0.116 56.041 56.100 0.094 0.000 1.089 251 R CB -0.120 30.181 30.300 0.002 0.000 1.343 251 R HN 0.342 nan 8.270 nan 0.000 0.571 252 T N -0.441 114.251 114.554 0.230 0.000 2.759 252 T HA -0.168 4.520 4.350 0.563 0.000 0.269 252 T C 1.804 176.516 174.700 0.019 0.000 1.042 252 T CA 1.720 63.943 62.100 0.204 0.000 1.140 252 T CB -0.010 68.990 68.868 0.219 0.000 0.864 252 T HN 0.351 nan 8.240 nan 0.000 0.455 253 A N 1.647 124.475 122.820 0.012 0.000 1.968 253 A HA -0.088 4.570 4.320 0.563 0.000 0.217 253 A C 2.107 179.665 177.584 -0.042 0.000 1.169 253 A CA 1.263 53.288 52.037 -0.019 0.000 0.638 253 A CB -0.374 18.626 19.000 0.001 0.000 0.812 253 A HN 0.403 nan 8.150 nan 0.000 0.446 254 D N -0.171 120.212 120.400 -0.029 0.000 2.144 254 D HA -0.085 4.893 4.640 0.563 0.000 0.200 254 D C 2.008 178.287 176.300 -0.034 0.000 0.978 254 D CA 1.413 55.415 54.000 0.003 0.000 0.833 254 D CB -0.070 40.747 40.800 0.028 0.000 0.961 254 D HN 0.262 nan 8.370 nan 0.000 0.470 255 V N 1.170 120.973 119.914 -0.184 0.000 2.323 255 V HA -0.164 4.294 4.120 0.563 0.000 0.244 255 V C 2.499 178.124 176.094 -0.782 0.000 1.041 255 V CA 1.323 63.309 62.300 -0.522 0.000 1.025 255 V CB -0.391 31.106 31.823 -0.544 0.000 0.656 255 V HN 0.104 nan 8.190 nan 0.000 0.451 256 S N 0.596 116.062 115.700 -0.390 0.000 2.419 256 S HA -0.176 4.632 4.470 0.563 0.000 0.235 256 S C 2.187 176.616 174.600 -0.285 0.000 1.019 256 S CA 1.289 59.305 58.200 -0.306 0.000 0.982 256 S CB -0.477 62.636 63.200 -0.146 0.000 0.789 256 S HN 0.645 nan 8.310 nan 0.000 0.490 257 A N 1.435 124.126 122.820 -0.215 0.000 1.972 257 A HA -0.068 4.590 4.320 0.563 0.000 0.219 257 A C 1.900 179.439 177.584 -0.076 0.000 1.169 257 A CA 1.660 53.640 52.037 -0.095 0.000 0.635 257 A CB -0.701 18.299 19.000 -0.000 0.000 0.810 257 A HN 0.697 nan 8.150 nan 0.000 0.446 258 F N -0.247 119.634 119.950 -0.114 0.000 2.505 258 F HA 0.092 4.965 4.527 0.577 0.000 0.289 258 F C 2.135 177.729 175.800 -0.343 0.000 1.101 258 F CA 1.274 59.112 58.000 -0.270 0.000 1.446 258 F CB -1.239 37.562 39.000 -0.332 0.000 1.123 258 F HN 0.109 nan 8.300 nan 0.000 0.564 259 T N -1.397 112.783 114.554 -0.624 0.000 2.867 259 T HA -0.088 4.600 4.350 0.563 0.000 0.268 259 T C 1.937 176.528 174.700 -0.182 0.000 1.057 259 T CA 1.189 63.089 62.100 -0.335 0.000 1.136 259 T CB -0.580 68.140 68.868 -0.247 0.000 0.874 259 T HN 0.354 nan 8.240 nan 0.000 0.466 260 R N 0.917 121.312 120.500 -0.175 0.000 2.081 260 R HA -0.061 4.617 4.340 0.563 0.000 0.235 260 R C 2.720 178.956 176.300 -0.107 0.000 1.131 260 R CA 1.625 57.663 56.100 -0.104 0.000 0.960 260 R CB -0.130 30.116 30.300 -0.090 0.000 0.856 260 R HN 0.500 nan 8.270 nan 0.000 0.436 261 E N 0.632 120.746 120.200 -0.144 0.000 2.051 261 E HA -0.110 4.578 4.350 0.563 0.000 0.189 261 E C 2.191 178.668 176.600 -0.205 0.000 0.979 261 E CA 0.927 57.242 56.400 -0.143 0.000 0.803 261 E CB -0.237 29.384 29.700 -0.131 0.000 0.761 261 E HN 0.338 nan 8.360 nan 0.000 0.451 262 L N -0.542 120.455 121.223 -0.377 0.000 2.072 262 L HA -0.107 4.571 4.340 0.563 0.000 0.205 262 L C 1.532 178.098 176.870 -0.505 0.000 1.079 262 L CA 1.107 55.595 54.840 -0.586 0.000 0.752 262 L CB -0.227 41.188 42.059 -1.072 0.000 0.906 262 L HN 0.123 nan 8.230 nan 0.000 0.436 263 Y N -1.214 119.074 120.300 -0.020 0.000 2.527 263 Y HA 0.420 5.305 4.550 0.558 0.000 0.247 263 Y C 1.530 177.414 175.900 -0.027 0.000 1.138 263 Y CA -0.453 57.637 58.100 -0.016 0.000 1.228 263 Y CB -0.100 38.348 38.460 -0.019 0.000 1.252 263 Y HN 0.117 nan 8.280 nan 0.000 0.531 264 G N 1.041 109.869 108.800 0.047 0.000 2.249 264 G HA2 -0.234 4.064 3.960 0.563 0.000 0.273 264 G HA3 -0.234 4.064 3.960 0.563 0.000 0.273 264 G C 0.102 175.017 174.900 0.026 0.000 1.036 264 G CA 0.785 45.898 45.100 0.022 0.000 0.824 264 G HN 0.455 nan 8.290 nan 0.000 0.504 265 S N -1.121 114.598 115.700 0.032 0.000 2.564 265 S HA 0.606 5.414 4.470 0.563 0.000 0.274 265 S C -0.164 174.421 174.600 -0.024 0.000 1.124 265 S CA -0.699 57.509 58.200 0.014 0.000 0.869 265 S CB 1.432 64.653 63.200 0.035 0.000 1.105 265 S HN 0.257 nan 8.310 nan 0.000 0.472 266 E N 1.280 121.459 120.200 -0.034 0.000 2.371 266 E HA 0.541 5.229 4.350 0.563 0.000 0.257 266 E C 0.045 176.611 176.600 -0.057 0.000 1.134 266 E CA -0.266 56.100 56.400 -0.056 0.000 0.919 266 E CB 1.162 30.841 29.700 -0.036 0.000 1.025 266 E HN 0.689 nan 8.360 nan 0.000 0.438 267 A N 0.907 123.683 122.820 -0.073 0.000 2.320 267 A HA 0.581 5.239 4.320 0.563 0.000 0.334 267 A C -0.757 176.846 177.584 0.032 0.000 1.147 267 A CA -0.615 51.401 52.037 -0.035 0.000 0.820 267 A CB 1.460 20.406 19.000 -0.091 0.000 1.218 267 A HN 0.289 nan 8.150 nan 0.000 0.482 268 V N 1.687 121.638 119.914 0.061 0.000 2.789 268 V HA 0.643 5.101 4.120 0.563 0.000 0.311 268 V C -0.426 175.673 176.094 0.008 0.000 1.073 268 V CA -0.771 61.552 62.300 0.038 0.000 0.921 268 V CB 1.990 33.815 31.823 0.003 0.000 1.009 268 V HN 1.004 nan 8.190 nan 0.000 0.426 269 R N 2.484 122.948 120.500 -0.060 0.000 2.562 269 R HA 0.722 5.400 4.340 0.563 0.000 0.298 269 R C -0.315 175.880 176.300 -0.175 0.000 0.961 269 R CA -0.162 55.786 56.100 -0.254 0.000 0.881 269 R CB 1.892 32.003 30.300 -0.315 0.000 1.159 269 R HN 0.932 nan 8.270 nan 0.000 0.450 270 T N 0.000 114.434 114.554 -0.200 0.000 3.816 270 T HA 0.000 4.688 4.350 0.563 0.000 0.228 270 T CA 0.000 62.027 62.100 -0.121 0.000 1.349 270 T CB 0.000 68.816 68.868 -0.087 0.000 0.612 270 T HN 0.000 nan 8.240 nan 0.000 0.658