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 3f9e_1_A DATA FIRST_RESID 3 DATA SEQUENCE FRKMAFPSGK VEGCMVQVTC GTTTLNGLWL DDTVYCPRHV ICTAEDMLNP DATA SEQUENCE NYEDLLIRKS NHSFLVQAGN VQLRVIGHSM QNCLLRLKVD TSNPKTPKYK DATA SEQUENCE FVRIQPGQTF SVLACYNGSP SGVYQCAMRP NHTIKGAFLN GSCGSVGFNI DATA SEQUENCE DYDCVSFCYM HHMELPTGVH AGTDLEGKFY GPFVDRQTAQ AAGTDTTITL DATA SEQUENCE NVLAWLYAAV INGDRWFLNR FTTTLNDFNL VAMKYNYEPL TQDHVDILGP DATA SEQUENCE LSAQTGIAVL DMCAALKELL QNGMNGRTIL GSTILEDEFT PFDVVRQ 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.793 175.800 -0.011 0.000 0.967 3 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 3 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 4 R N 3.290 123.439 120.500 -0.586 0.000 2.817 4 R HA 0.522 4.887 4.340 0.042 0.000 0.268 4 R C -1.153 174.980 176.300 -0.278 0.000 1.027 4 R CA -1.436 54.581 56.100 -0.140 0.000 0.928 4 R CB 2.269 32.593 30.300 0.040 0.000 1.228 4 R HN 0.500 nan 8.270 nan 0.000 0.469 5 K N 1.760 122.313 120.400 0.255 0.000 2.219 5 K HA 0.159 4.504 4.320 0.042 0.000 0.258 5 K C 0.391 177.065 176.600 0.123 0.000 1.008 5 K CA -0.346 56.069 56.287 0.214 0.000 0.928 5 K CB 0.418 33.103 32.500 0.307 0.000 0.983 5 K HN 0.421 nan 8.250 nan 0.000 0.484 6 M N 0.710 120.332 119.600 0.036 0.000 2.228 6 M HA 0.138 4.644 4.480 0.042 0.000 0.351 6 M C -0.593 175.633 176.300 -0.123 0.000 1.233 6 M CA 0.330 55.615 55.300 -0.024 0.000 1.129 6 M CB 0.400 32.995 32.600 -0.008 0.000 1.604 6 M HN 0.549 nan 8.290 nan 0.000 0.457 7 A N 5.506 128.229 122.820 -0.161 0.000 2.798 7 A HA 0.447 4.792 4.320 0.042 0.000 0.316 7 A C -0.560 176.901 177.584 -0.205 0.000 1.506 7 A CA -0.544 51.282 52.037 -0.352 0.000 1.162 7 A CB -0.865 18.007 19.000 -0.212 0.000 1.138 7 A HN 0.775 nan 8.150 nan 0.000 0.532 8 F N 3.237 122.954 119.950 -0.389 0.000 2.506 8 F HA 0.364 4.919 4.527 0.047 0.000 0.351 8 F C -1.857 173.829 175.800 -0.189 0.000 1.136 8 F CA -1.517 56.340 58.000 -0.238 0.000 1.298 8 F CB 0.655 39.524 39.000 -0.219 0.000 1.145 8 F HN 0.348 nan 8.300 nan 0.000 0.593 9 P HA 0.013 nan 4.420 nan 0.000 0.267 9 P C 0.214 177.467 177.300 -0.078 0.000 1.200 9 P CA 0.358 63.301 63.100 -0.261 0.000 0.772 9 P CB 0.547 32.030 31.700 -0.361 0.000 0.855 10 S N 1.191 116.878 115.700 -0.021 0.000 2.440 10 S HA -0.002 4.494 4.470 0.042 0.000 0.238 10 S C 1.249 175.907 174.600 0.098 0.000 1.010 10 S CA 1.171 59.410 58.200 0.064 0.000 0.972 10 S CB -1.108 62.124 63.200 0.054 0.000 0.774 10 S HN 0.946 nan 8.310 nan 0.000 0.501 11 G N 1.360 110.188 108.800 0.046 0.000 2.601 11 G HA2 -0.308 3.677 3.960 0.042 0.000 0.252 11 G HA3 -0.308 3.677 3.960 0.042 0.000 0.252 11 G C 0.442 175.345 174.900 0.004 0.000 1.294 11 G CA 0.298 45.428 45.100 0.050 0.000 0.912 11 G HN 0.309 nan 8.290 nan 0.000 0.574 12 K N -0.435 119.947 120.400 -0.030 0.000 2.296 12 K HA 0.145 4.491 4.320 0.042 0.000 0.200 12 K C 2.505 179.056 176.600 -0.080 0.000 1.048 12 K CA 1.217 57.470 56.287 -0.057 0.000 0.966 12 K CB -0.035 32.426 32.500 -0.065 0.000 0.754 12 K HN 0.294 nan 8.250 nan 0.000 0.466 13 V N 1.379 121.203 119.914 -0.151 0.000 3.041 13 V HA -0.151 3.994 4.120 0.042 0.000 0.260 13 V C 2.146 178.244 176.094 0.006 0.000 1.105 13 V CA 1.198 63.416 62.300 -0.136 0.000 1.125 13 V CB -0.343 31.224 31.823 -0.427 0.000 0.730 13 V HN 0.366 nan 8.190 nan 0.000 0.479 14 E N 1.413 121.630 120.200 0.027 0.000 2.086 14 E HA -0.261 4.114 4.350 0.042 0.000 0.200 14 E C 2.158 178.798 176.600 0.067 0.000 1.012 14 E CA 1.778 58.215 56.400 0.062 0.000 0.812 14 E CB -0.427 29.302 29.700 0.049 0.000 0.743 14 E HN 0.589 nan 8.360 nan 0.000 0.453 15 G N -0.800 108.025 108.800 0.043 0.000 2.679 15 G HA2 -0.161 3.824 3.960 0.042 0.000 0.212 15 G HA3 -0.161 3.824 3.960 0.042 0.000 0.212 15 G C 1.281 176.221 174.900 0.066 0.000 1.137 15 G CA 0.520 45.650 45.100 0.049 0.000 0.787 15 G HN 0.352 nan 8.290 nan 0.000 0.534 16 C N 0.439 119.777 119.300 0.064 0.000 2.634 16 C HA 0.373 4.858 4.460 0.042 0.000 0.268 16 C C 0.919 176.007 174.990 0.163 0.000 1.322 16 C CA -0.604 58.462 59.018 0.081 0.000 1.737 16 C CB -0.594 27.165 27.740 0.033 0.000 1.976 16 C HN 0.259 nan 8.230 nan 0.000 0.547 17 M N 2.239 121.928 119.600 0.148 0.000 2.184 17 M HA 0.318 4.823 4.480 0.042 0.000 0.351 17 M C 0.020 176.406 176.300 0.142 0.000 1.395 17 M CA 0.485 55.869 55.300 0.141 0.000 1.117 17 M CB 0.222 32.901 32.600 0.131 0.000 1.708 17 M HN 0.231 nan 8.290 nan 0.000 0.468 18 V N 2.195 122.175 119.914 0.110 0.000 3.164 18 V HA 0.684 4.829 4.120 0.042 0.000 0.313 18 V C -0.708 175.393 176.094 0.012 0.000 1.188 18 V CA -1.009 61.319 62.300 0.046 0.000 1.058 18 V CB 2.196 34.002 31.823 -0.028 0.000 1.110 18 V HN 0.773 nan 8.190 nan 0.000 0.453 19 Q N 0.088 119.874 119.800 -0.022 0.000 2.353 19 Q HA 0.769 5.134 4.340 0.042 0.000 0.268 19 Q C -1.647 174.326 176.000 -0.044 0.000 1.045 19 Q CA -0.743 55.046 55.803 -0.024 0.000 0.811 19 Q CB 2.671 31.399 28.738 -0.015 0.000 1.305 19 Q HN 0.702 nan 8.270 nan 0.000 0.447 20 V N 1.755 121.648 119.914 -0.035 0.000 2.495 20 V HA 0.491 4.636 4.120 0.042 0.000 0.298 20 V C -0.496 175.604 176.094 0.009 0.000 1.031 20 V CA -0.505 61.783 62.300 -0.020 0.000 0.871 20 V CB 2.062 33.863 31.823 -0.037 0.000 0.988 20 V HN 0.776 nan 8.190 nan 0.000 0.432 21 T N 3.569 118.138 114.554 0.025 0.000 2.792 21 T HA 0.453 4.829 4.350 0.042 0.000 0.280 21 T C -0.819 173.886 174.700 0.009 0.000 0.990 21 T CA -0.292 61.812 62.100 0.007 0.000 0.960 21 T CB 1.221 70.073 68.868 -0.027 0.000 0.939 21 T HN 0.771 nan 8.240 nan 0.000 0.439 22 C N 3.233 122.527 119.300 -0.010 0.000 2.547 22 C HA 0.793 5.278 4.460 0.042 0.000 0.313 22 C C 1.492 176.422 174.990 -0.100 0.000 1.191 22 C CA 0.999 59.952 59.018 -0.108 0.000 1.474 22 C CB -0.110 27.582 27.740 -0.081 0.000 2.081 22 C HN 1.209 nan 8.230 nan 0.000 0.476 23 G N 4.811 113.523 108.800 -0.147 0.000 2.686 23 G HA2 -0.304 3.682 3.960 0.042 0.000 0.329 23 G HA3 -0.304 3.682 3.960 0.042 0.000 0.329 23 G C 0.661 175.515 174.900 -0.076 0.000 1.187 23 G CA 1.452 46.488 45.100 -0.106 0.000 0.965 23 G HN 1.665 nan 8.290 nan 0.000 0.549 24 T N -1.730 112.795 114.554 -0.049 0.000 3.145 24 T HA 0.527 4.902 4.350 0.042 0.000 0.281 24 T C 0.339 175.027 174.700 -0.020 0.000 1.003 24 T CA 0.998 63.077 62.100 -0.035 0.000 0.901 24 T CB 0.655 69.505 68.868 -0.030 0.000 1.112 24 T HN 0.745 nan 8.240 nan 0.000 0.535 25 T N 2.749 117.297 114.554 -0.011 0.000 2.829 25 T HA 0.575 4.951 4.350 0.042 0.000 0.282 25 T C -0.430 174.273 174.700 0.005 0.000 0.990 25 T CA -0.358 61.748 62.100 0.010 0.000 1.028 25 T CB 1.543 70.437 68.868 0.043 0.000 0.951 25 T HN 0.124 nan 8.240 nan 0.000 0.460 26 T N 4.367 118.923 114.554 0.003 0.000 2.840 26 T HA 0.637 5.012 4.350 0.042 0.000 0.287 26 T C -0.831 173.867 174.700 -0.002 0.000 0.991 26 T CA -0.764 61.334 62.100 -0.005 0.000 0.964 26 T CB 0.603 69.461 68.868 -0.017 0.000 0.954 26 T HN 0.485 nan 8.240 nan 0.000 0.438 27 L N 0.872 122.088 121.223 -0.011 0.000 2.359 27 L HA 0.726 5.091 4.340 0.042 0.000 0.256 27 L C -0.311 176.545 176.870 -0.024 0.000 1.026 27 L CA -1.216 53.613 54.840 -0.018 0.000 0.828 27 L CB 0.739 42.772 42.059 -0.043 0.000 1.406 27 L HN 0.253 nan 8.230 nan 0.000 0.413 28 N N 0.185 118.880 118.700 -0.008 0.000 2.416 28 N HA 0.506 5.272 4.740 0.042 0.000 0.246 28 N C -0.095 175.405 175.510 -0.017 0.000 1.260 28 N CA 0.624 53.680 53.050 0.010 0.000 0.897 28 N CB 1.194 39.714 38.487 0.055 0.000 1.110 28 N HN 1.013 nan 8.380 nan 0.000 0.439 29 G N -0.393 108.409 108.800 0.003 0.000 2.658 29 G HA2 0.553 4.538 3.960 0.042 0.000 0.292 29 G HA3 0.553 4.538 3.960 0.042 0.000 0.292 29 G C -1.508 173.420 174.900 0.048 0.000 1.320 29 G CA -0.454 44.646 45.100 -0.000 0.000 0.933 29 G HN 0.407 nan 8.290 nan 0.000 0.476 30 L N 0.375 121.639 121.223 0.067 0.000 2.316 30 L HA 0.667 5.033 4.340 0.042 0.000 0.280 30 L C -1.489 175.504 176.870 0.205 0.000 1.006 30 L CA -1.029 53.848 54.840 0.061 0.000 0.836 30 L CB 1.257 43.235 42.059 -0.135 0.000 1.221 30 L HN 0.548 nan 8.230 nan 0.000 0.418 31 W N 8.001 129.282 121.300 -0.032 0.000 2.316 31 W HA 0.562 5.247 4.660 0.042 0.000 0.339 31 W C -1.714 174.775 176.519 -0.049 0.000 1.002 31 W CA -1.246 56.085 57.345 -0.023 0.000 1.465 31 W CB 0.377 29.824 29.460 -0.022 0.000 1.300 31 W HN 0.406 nan 8.180 nan 0.000 0.378 32 L N 7.416 128.679 121.223 0.068 0.000 2.346 32 L HA 0.306 4.671 4.340 0.042 0.000 0.276 32 L C 0.684 177.519 176.870 -0.059 0.000 1.006 32 L CA -0.931 53.800 54.840 -0.182 0.000 0.817 32 L CB 1.650 43.456 42.059 -0.422 0.000 1.272 32 L HN 0.347 nan 8.230 nan 0.000 0.421 33 D N 1.744 122.065 120.400 -0.133 0.000 3.574 33 D HA -0.286 4.379 4.640 0.042 0.000 0.153 33 D C 0.331 176.656 176.300 0.042 0.000 0.965 33 D CA 2.118 56.094 54.000 -0.039 0.000 1.047 33 D CB -0.326 40.523 40.800 0.082 0.000 0.492 33 D HN 0.947 nan 8.370 nan 0.000 0.492 34 D N 0.228 120.720 120.400 0.152 0.000 2.615 34 D HA 0.173 4.838 4.640 0.042 0.000 0.236 34 D C -0.486 175.921 176.300 0.179 0.000 1.233 34 D CA -0.064 54.093 54.000 0.261 0.000 0.829 34 D CB -0.195 40.703 40.800 0.165 0.000 1.024 34 D HN 0.099 nan 8.370 nan 0.000 0.490 35 T N -0.044 114.608 114.554 0.162 0.000 2.807 35 T HA 0.440 4.815 4.350 0.042 0.000 0.279 35 T C -0.205 174.481 174.700 -0.022 0.000 0.993 35 T CA -0.599 61.468 62.100 -0.056 0.000 0.970 35 T CB 2.310 71.029 68.868 -0.248 0.000 0.950 35 T HN -0.108 nan 8.240 nan 0.000 0.441 36 V N 4.136 123.944 119.914 -0.177 0.000 2.427 36 V HA 0.442 4.588 4.120 0.042 0.000 0.286 36 V C -1.034 174.871 176.094 -0.314 0.000 1.034 36 V CA -0.808 61.411 62.300 -0.134 0.000 0.893 36 V CB 0.549 32.263 31.823 -0.182 0.000 0.982 36 V HN 0.809 nan 8.190 nan 0.000 0.452 37 Y N 3.520 123.769 120.300 -0.085 0.000 2.377 37 Y HA 0.701 5.277 4.550 0.044 0.000 0.339 37 Y C 0.363 176.166 175.900 -0.161 0.000 1.011 37 Y CA -0.716 57.305 58.100 -0.132 0.000 1.093 37 Y CB 1.879 40.246 38.460 -0.155 0.000 1.201 37 Y HN 0.867 nan 8.280 nan 0.000 0.455 38 C N 1.195 120.464 119.300 -0.053 0.000 3.285 38 C HA 0.624 5.109 4.460 0.042 0.000 0.325 38 C C -3.107 171.748 174.990 -0.224 0.000 1.304 38 C CA -2.782 56.146 59.018 -0.149 0.000 1.319 38 C CB 1.747 29.398 27.740 -0.148 0.000 1.640 38 C HN 0.510 nan 8.230 nan 0.000 0.477 39 P HA 0.169 nan 4.420 nan 0.000 0.262 39 P C 0.783 177.898 177.300 -0.308 0.000 1.182 39 P CA 0.239 63.043 63.100 -0.494 0.000 0.761 39 P CB 0.448 31.593 31.700 -0.926 0.000 0.795 40 R N 4.270 124.691 120.500 -0.132 0.000 2.193 40 R HA -0.172 4.194 4.340 0.042 0.000 0.229 40 R C 1.759 178.150 176.300 0.151 0.000 1.110 40 R CA 1.324 57.403 56.100 -0.035 0.000 0.988 40 R CB -1.084 29.143 30.300 -0.121 0.000 0.871 40 R HN 0.623 nan 8.270 nan 0.000 0.458 41 H N 0.198 119.403 119.070 0.225 0.000 2.568 41 H HA 0.011 4.592 4.556 0.042 0.000 0.281 41 H C 1.599 177.035 175.328 0.180 0.000 1.028 41 H CA 0.745 56.984 56.048 0.318 0.000 1.199 41 H CB 0.021 29.953 29.762 0.284 0.000 1.352 41 H HN 0.171 nan 8.280 nan 0.000 0.605 42 V N 2.527 122.476 119.914 0.058 0.000 2.490 42 V HA -0.217 3.928 4.120 0.042 0.000 0.250 42 V C 2.441 178.619 176.094 0.140 0.000 1.061 42 V CA 1.672 64.026 62.300 0.090 0.000 1.064 42 V CB -0.587 31.250 31.823 0.024 0.000 0.670 42 V HN 0.651 nan 8.190 nan 0.000 0.461 43 I N -1.791 118.890 120.570 0.184 0.000 3.444 43 I HA 0.093 4.288 4.170 0.042 0.000 0.287 43 I C 0.750 176.906 176.117 0.065 0.000 1.302 43 I CA -0.030 61.346 61.300 0.127 0.000 1.368 43 I CB -0.913 37.203 38.000 0.193 0.000 1.048 43 I HN 0.174 nan 8.210 nan 0.000 0.487 44 C N 2.296 121.655 119.300 0.098 0.000 2.365 44 C HA 0.535 5.020 4.460 0.042 0.000 0.351 44 C C 1.327 176.330 174.990 0.021 0.000 1.240 44 C CA -0.301 58.737 59.018 0.033 0.000 2.062 44 C CB 1.007 28.775 27.740 0.046 0.000 2.387 44 C HN 0.594 nan 8.230 nan 0.000 0.537 45 T N 0.192 114.737 114.554 -0.015 0.000 2.770 45 T HA 0.461 4.837 4.350 0.042 0.000 0.281 45 T C 1.214 175.904 174.700 -0.017 0.000 0.981 45 T CA 0.091 62.181 62.100 -0.017 0.000 0.955 45 T CB 0.777 69.627 68.868 -0.030 0.000 1.060 45 T HN 0.774 nan 8.240 nan 0.000 0.531 46 A N -0.194 122.616 122.820 -0.018 0.000 1.908 46 A HA -0.085 4.261 4.320 0.042 0.000 0.218 46 A C 2.304 179.872 177.584 -0.027 0.000 1.181 46 A CA 2.061 54.086 52.037 -0.021 0.000 0.627 46 A CB -1.267 17.722 19.000 -0.018 0.000 0.818 46 A HN 1.036 nan 8.150 nan 0.000 0.445 47 E N -0.134 120.049 120.200 -0.030 0.000 2.106 47 E HA -0.203 4.172 4.350 0.042 0.000 0.192 47 E C 1.301 177.874 176.600 -0.045 0.000 0.984 47 E CA 1.259 57.639 56.400 -0.033 0.000 0.806 47 E CB -0.120 29.562 29.700 -0.031 0.000 0.750 47 E HN 0.554 nan 8.360 nan 0.000 0.458 48 D N 0.352 120.719 120.400 -0.054 0.000 2.123 48 D HA -0.189 4.476 4.640 0.042 0.000 0.196 48 D C 1.824 178.068 176.300 -0.093 0.000 0.992 48 D CA 0.988 54.937 54.000 -0.084 0.000 0.833 48 D CB -0.153 40.589 40.800 -0.097 0.000 0.954 48 D HN 0.307 nan 8.370 nan 0.000 0.455 49 M N 0.347 119.911 119.600 -0.061 0.000 2.446 49 M HA -0.080 4.425 4.480 0.042 0.000 0.263 49 M C 2.186 178.465 176.300 -0.036 0.000 1.066 49 M CA 0.596 55.870 55.300 -0.042 0.000 1.087 49 M CB -0.487 32.094 32.600 -0.031 0.000 1.406 49 M HN 0.084 nan 8.290 nan 0.000 0.459 50 L N -0.768 120.432 121.223 -0.040 0.000 2.072 50 L HA -0.109 4.256 4.340 0.042 0.000 0.205 50 L C 0.763 177.615 176.870 -0.030 0.000 1.079 50 L CA 0.871 55.693 54.840 -0.030 0.000 0.752 50 L CB -0.344 41.698 42.059 -0.029 0.000 0.906 50 L HN 0.312 nan 8.230 nan 0.000 0.436 51 N N -0.332 118.342 118.700 -0.044 0.000 2.751 51 N HA 0.214 4.979 4.740 0.042 0.000 0.238 51 N C -2.791 172.674 175.510 -0.075 0.000 1.351 51 N CA -1.058 51.967 53.050 -0.042 0.000 0.751 51 N CB 1.007 39.476 38.487 -0.030 0.000 1.342 51 N HN -0.155 nan 8.380 nan 0.000 0.540 52 P HA 0.317 nan 4.420 nan 0.000 0.296 52 P C -1.036 176.151 177.300 -0.187 0.000 1.306 52 P CA -0.430 62.517 63.100 -0.256 0.000 0.818 52 P CB 0.967 32.328 31.700 -0.566 0.000 0.969 53 N N 2.611 121.225 118.700 -0.143 0.000 2.558 53 N HA 0.084 4.850 4.740 0.042 0.000 0.233 53 N C 0.302 175.791 175.510 -0.036 0.000 1.038 53 N CA -0.238 52.789 53.050 -0.039 0.000 0.934 53 N CB 0.175 38.657 38.487 -0.010 0.000 1.175 53 N HN 0.299 nan 8.380 nan 0.000 0.512 54 Y N 2.014 122.341 120.300 0.046 0.000 2.293 54 Y HA -0.115 4.460 4.550 0.043 0.000 0.291 54 Y C 1.745 177.680 175.900 0.057 0.000 1.137 54 Y CA 0.996 59.132 58.100 0.058 0.000 1.202 54 Y CB 0.467 38.969 38.460 0.070 0.000 0.990 54 Y HN 0.521 nan 8.280 nan 0.000 0.537 55 E N -0.058 120.258 120.200 0.193 0.000 2.106 55 E HA -0.161 4.214 4.350 0.042 0.000 0.192 55 E C 1.541 178.197 176.600 0.093 0.000 0.984 55 E CA 1.448 57.925 56.400 0.127 0.000 0.806 55 E CB -0.115 29.642 29.700 0.094 0.000 0.750 55 E HN 0.395 nan 8.360 nan 0.000 0.458 56 D N -0.306 120.133 120.400 0.066 0.000 2.162 56 D HA -0.030 4.636 4.640 0.042 0.000 0.203 56 D C 1.908 178.227 176.300 0.032 0.000 0.967 56 D CA 0.539 54.562 54.000 0.039 0.000 0.840 56 D CB -0.012 40.798 40.800 0.016 0.000 0.972 56 D HN 0.172 nan 8.370 nan 0.000 0.482 57 L N 0.236 121.474 121.223 0.024 0.000 2.093 57 L HA -0.105 4.260 4.340 0.042 0.000 0.208 57 L C 2.322 179.222 176.870 0.050 0.000 1.085 57 L CA 0.381 55.226 54.840 0.008 0.000 0.755 57 L CB -0.223 41.809 42.059 -0.043 0.000 0.904 57 L HN 0.046 nan 8.230 nan 0.000 0.435 58 L N -0.172 121.117 121.223 0.111 0.000 2.141 58 L HA -0.190 4.175 4.340 0.042 0.000 0.209 58 L C 2.375 179.327 176.870 0.135 0.000 1.094 58 L CA 1.511 56.442 54.840 0.153 0.000 0.763 58 L CB -0.369 41.818 42.059 0.213 0.000 0.908 58 L HN 0.083 nan 8.230 nan 0.000 0.437 59 I N -0.222 120.411 120.570 0.105 0.000 2.194 59 I HA -0.280 3.915 4.170 0.042 0.000 0.246 59 I C 2.032 178.185 176.117 0.060 0.000 1.093 59 I CA 1.282 62.634 61.300 0.087 0.000 1.355 59 I CB -1.045 36.991 38.000 0.060 0.000 1.046 59 I HN 0.273 nan 8.210 nan 0.000 0.413 60 R N 0.699 121.217 120.500 0.029 0.000 2.391 60 R HA 0.041 4.407 4.340 0.042 0.000 0.225 60 R C -0.107 176.171 176.300 -0.036 0.000 1.079 60 R CA 0.290 56.388 56.100 -0.003 0.000 1.147 60 R CB 0.010 30.299 30.300 -0.017 0.000 1.103 60 R HN 0.161 nan 8.270 nan 0.000 0.499 61 K N -0.668 119.714 120.400 -0.030 0.000 2.395 61 K HA 0.457 4.802 4.320 0.042 0.000 0.247 61 K C -0.255 176.273 176.600 -0.119 0.000 0.973 61 K CA -0.578 55.626 56.287 -0.139 0.000 0.828 61 K CB 2.072 34.442 32.500 -0.217 0.000 1.272 61 K HN 0.033 nan 8.250 nan 0.000 0.439 62 S N -0.464 115.107 115.700 -0.215 0.000 2.851 62 S HA 0.366 4.861 4.470 0.042 0.000 0.317 62 S C 0.541 175.071 174.600 -0.116 0.000 1.144 62 S CA -0.662 57.504 58.200 -0.057 0.000 0.862 62 S CB 0.850 64.074 63.200 0.041 0.000 1.259 62 S HN 0.411 nan 8.310 nan 0.000 0.564 63 N N 0.676 119.483 118.700 0.178 0.000 2.166 63 N HA -0.098 4.667 4.740 0.042 0.000 0.186 63 N C 1.321 176.960 175.510 0.216 0.000 1.019 63 N CA 1.409 54.622 53.050 0.273 0.000 0.856 63 N CB -0.802 37.835 38.487 0.249 0.000 0.993 63 N HN 0.771 nan 8.380 nan 0.000 0.426 64 H N 0.027 119.103 119.070 0.010 0.000 2.547 64 H HA 0.149 4.730 4.556 0.042 0.000 0.272 64 H C 0.928 176.176 175.328 -0.133 0.000 0.989 64 H CA 0.423 56.449 56.048 -0.036 0.000 1.214 64 H CB 0.475 30.215 29.762 -0.036 0.000 1.389 64 H HN 0.124 nan 8.280 nan 0.000 0.577 65 S N 0.194 115.696 115.700 -0.329 0.000 2.447 65 S HA -0.062 4.433 4.470 0.042 0.000 0.233 65 S C -0.041 174.112 174.600 -0.745 0.000 1.006 65 S CA 0.642 58.456 58.200 -0.644 0.000 0.957 65 S CB -0.118 62.527 63.200 -0.926 0.000 0.773 65 S HN 0.186 nan 8.310 nan 0.000 0.507 66 F N 0.714 120.567 119.950 -0.163 0.000 2.469 66 F HA 0.627 5.180 4.527 0.042 0.000 0.332 66 F C -0.359 175.364 175.800 -0.129 0.000 1.103 66 F CA -1.334 56.585 58.000 -0.135 0.000 0.979 66 F CB 1.176 40.108 39.000 -0.115 0.000 1.137 66 F HN -0.121 nan 8.300 nan 0.000 0.463 67 L N 4.150 125.405 121.223 0.054 0.000 2.319 67 L HA 0.708 5.074 4.340 0.042 0.000 0.281 67 L C -1.258 175.601 176.870 -0.017 0.000 1.005 67 L CA -0.550 54.286 54.840 -0.005 0.000 0.828 67 L CB 1.386 43.418 42.059 -0.046 0.000 1.227 67 L HN 0.389 nan 8.230 nan 0.000 0.415 68 V N 5.252 125.130 119.914 -0.060 0.000 2.370 68 V HA 0.473 4.619 4.120 0.042 0.000 0.279 68 V C -0.198 175.812 176.094 -0.139 0.000 1.029 68 V CA -0.478 61.747 62.300 -0.125 0.000 0.870 68 V CB 1.206 32.900 31.823 -0.215 0.000 0.984 68 V HN 0.753 nan 8.190 nan 0.000 0.451 69 Q N 3.241 122.973 119.800 -0.113 0.000 2.333 69 Q HA 0.699 5.065 4.340 0.042 0.000 0.268 69 Q C -0.418 175.534 176.000 -0.081 0.000 1.007 69 Q CA -0.555 55.196 55.803 -0.087 0.000 0.810 69 Q CB 2.370 31.079 28.738 -0.048 0.000 1.264 69 Q HN 0.849 nan 8.270 nan 0.000 0.452 70 A N 2.631 125.403 122.820 -0.081 0.000 2.654 70 A HA 0.670 5.015 4.320 0.042 0.000 0.345 70 A C 0.762 178.358 177.584 0.021 0.000 1.368 70 A CA 0.273 52.299 52.037 -0.017 0.000 0.895 70 A CB -0.241 18.746 19.000 -0.022 0.000 1.143 70 A HN 0.956 nan 8.150 nan 0.000 0.490 71 G N 2.769 111.585 108.800 0.027 0.000 2.565 71 G HA2 -0.384 3.601 3.960 0.042 0.000 0.295 71 G HA3 -0.384 3.601 3.960 0.042 0.000 0.295 71 G C 0.672 175.580 174.900 0.014 0.000 1.165 71 G CA 0.700 45.818 45.100 0.029 0.000 0.977 71 G HN 1.613 nan 8.290 nan 0.000 0.546 72 N N 0.629 119.339 118.700 0.017 0.000 2.276 72 N HA 0.330 5.095 4.740 0.042 0.000 0.212 72 N C 0.130 175.643 175.510 0.004 0.000 1.127 72 N CA 0.745 53.801 53.050 0.009 0.000 0.834 72 N CB 0.511 39.006 38.487 0.014 0.000 1.014 72 N HN 0.678 nan 8.380 nan 0.000 0.491 73 V N 0.827 120.741 119.914 -0.000 0.000 2.483 73 V HA 0.285 4.431 4.120 0.042 0.000 0.295 73 V C 0.014 176.080 176.094 -0.046 0.000 1.035 73 V CA -0.893 61.401 62.300 -0.010 0.000 0.896 73 V CB 1.767 33.595 31.823 0.009 0.000 0.986 73 V HN 0.285 nan 8.190 nan 0.000 0.447 74 Q N 3.810 123.581 119.800 -0.048 0.000 2.235 74 Q HA 0.597 4.962 4.340 0.042 0.000 0.250 74 Q C -1.482 174.451 176.000 -0.111 0.000 0.909 74 Q CA -0.619 55.141 55.803 -0.072 0.000 0.910 74 Q CB 1.361 30.076 28.738 -0.040 0.000 1.223 74 Q HN 0.697 nan 8.270 nan 0.000 0.432 75 L N 4.415 125.532 121.223 -0.176 0.000 2.295 75 L HA 0.482 4.847 4.340 0.042 0.000 0.281 75 L C -0.003 176.784 176.870 -0.138 0.000 1.018 75 L CA -0.679 54.026 54.840 -0.224 0.000 0.841 75 L CB 1.262 43.035 42.059 -0.477 0.000 1.218 75 L HN 0.622 nan 8.230 nan 0.000 0.424 76 R N 2.520 122.976 120.500 -0.072 0.000 2.538 76 R HA 0.197 4.563 4.340 0.042 0.000 0.282 76 R C -0.803 175.483 176.300 -0.023 0.000 1.009 76 R CA -0.280 55.806 56.100 -0.023 0.000 1.063 76 R CB 0.674 30.973 30.300 -0.001 0.000 0.945 76 R HN 0.399 nan 8.270 nan 0.000 0.414 77 V N 8.106 128.029 119.914 0.015 0.000 2.432 77 V HA 0.091 4.236 4.120 0.042 0.000 0.271 77 V C 1.122 177.251 176.094 0.059 0.000 1.046 77 V CA -0.068 62.249 62.300 0.028 0.000 0.945 77 V CB 0.913 32.787 31.823 0.085 0.000 0.992 77 V HN 0.836 nan 8.190 nan 0.000 0.471 78 I N 1.886 122.477 120.570 0.035 0.000 4.082 78 I HA 0.739 4.935 4.170 0.042 0.000 0.337 78 I C 0.680 176.820 176.117 0.039 0.000 1.352 78 I CA -0.003 61.321 61.300 0.040 0.000 1.097 78 I CB 0.551 38.564 38.000 0.020 0.000 1.048 78 I HN 0.607 nan 8.210 nan 0.000 0.393 79 G N 1.676 110.507 108.800 0.051 0.000 2.473 79 G HA2 0.410 4.395 3.960 0.042 0.000 0.298 79 G HA3 0.410 4.395 3.960 0.042 0.000 0.298 79 G C -1.696 173.215 174.900 0.019 0.000 1.575 79 G CA -0.603 44.503 45.100 0.010 0.000 0.846 79 G HN 0.442 nan 8.290 nan 0.000 0.585 80 H N -1.023 118.020 119.070 -0.045 0.000 2.771 80 H HA 0.869 5.450 4.556 0.042 0.000 0.361 80 H C -0.532 174.761 175.328 -0.059 0.000 1.108 80 H CA -0.450 55.535 56.048 -0.105 0.000 1.201 80 H CB 1.792 31.511 29.762 -0.073 0.000 1.681 80 H HN 1.074 nan 8.280 nan 0.000 0.534 81 S N 2.961 118.634 115.700 -0.045 0.000 2.671 81 S HA 0.585 5.080 4.470 0.042 0.000 0.277 81 S C -0.762 173.832 174.600 -0.010 0.000 1.165 81 S CA -1.112 57.066 58.200 -0.035 0.000 0.822 81 S CB 2.691 65.851 63.200 -0.065 0.000 1.150 81 S HN 0.715 nan 8.310 nan 0.000 0.479 82 M N 1.630 121.234 119.600 0.007 0.000 2.321 82 M HA 0.466 4.971 4.480 0.042 0.000 0.315 82 M C -1.421 174.875 176.300 -0.007 0.000 1.052 82 M CA -0.247 55.055 55.300 0.004 0.000 0.936 82 M CB 1.880 34.502 32.600 0.037 0.000 1.639 82 M HN 0.886 nan 8.290 nan 0.000 0.433 83 Q N 5.155 124.945 119.800 -0.017 0.000 2.347 83 Q HA 0.307 4.672 4.340 0.042 0.000 0.265 83 Q C -0.418 175.561 176.000 -0.036 0.000 1.024 83 Q CA -0.384 55.413 55.803 -0.011 0.000 0.731 83 Q CB 0.835 29.584 28.738 0.017 0.000 1.245 83 Q HN 1.045 nan 8.270 nan 0.000 0.472 84 N N 1.496 120.171 118.700 -0.041 0.000 1.347 84 N HA -0.300 4.465 4.740 0.042 0.000 0.141 84 N C 0.176 175.625 175.510 -0.102 0.000 0.677 84 N CA 1.965 54.977 53.050 -0.064 0.000 1.016 84 N CB -1.161 37.282 38.487 -0.075 0.000 1.268 84 N HN 0.692 nan 8.380 nan 0.000 0.487 85 C N 1.657 120.881 119.300 -0.126 0.000 2.614 85 C HA 0.458 4.943 4.460 0.042 0.000 0.299 85 C C 0.877 175.837 174.990 -0.051 0.000 1.293 85 C CA -0.445 58.490 59.018 -0.138 0.000 1.713 85 C CB -1.568 26.057 27.740 -0.192 0.000 1.890 85 C HN 0.167 nan 8.230 nan 0.000 0.602 86 L N 1.236 122.422 121.223 -0.061 0.000 2.325 86 L HA 0.486 4.852 4.340 0.042 0.000 0.278 86 L C -0.211 176.627 176.870 -0.053 0.000 1.023 86 L CA -0.295 54.526 54.840 -0.032 0.000 0.811 86 L CB 1.299 43.359 42.059 0.002 0.000 1.249 86 L HN 0.089 nan 8.230 nan 0.000 0.431 87 L N 4.247 125.422 121.223 -0.080 0.000 2.275 87 L HA 0.465 4.830 4.340 0.042 0.000 0.288 87 L C -0.561 176.202 176.870 -0.177 0.000 1.046 87 L CA -0.339 54.430 54.840 -0.119 0.000 0.805 87 L CB 1.174 43.148 42.059 -0.141 0.000 1.193 87 L HN 0.709 nan 8.230 nan 0.000 0.426 88 R N 5.753 126.136 120.500 -0.194 0.000 2.338 88 R HA 0.626 4.991 4.340 0.042 0.000 0.317 88 R C -1.168 174.958 176.300 -0.290 0.000 0.968 88 R CA -0.613 55.320 56.100 -0.278 0.000 0.849 88 R CB 1.803 31.974 30.300 -0.214 0.000 1.128 88 R HN 0.583 nan 8.270 nan 0.000 0.448 89 L N 3.077 124.098 121.223 -0.336 0.000 2.349 89 L HA 0.416 4.781 4.340 0.042 0.000 0.278 89 L C -0.430 176.319 176.870 -0.202 0.000 0.996 89 L CA -0.952 53.718 54.840 -0.284 0.000 0.825 89 L CB 1.872 43.725 42.059 -0.343 0.000 1.243 89 L HN 0.289 nan 8.230 nan 0.000 0.412 90 K N 2.973 123.297 120.400 -0.127 0.000 2.276 90 K HA 0.456 4.801 4.320 0.042 0.000 0.285 90 K C -0.535 176.035 176.600 -0.050 0.000 1.062 90 K CA -0.341 55.903 56.287 -0.071 0.000 0.918 90 K CB 0.910 33.383 32.500 -0.046 0.000 1.055 90 K HN 0.379 nan 8.250 nan 0.000 0.477 91 V N 0.434 120.330 119.914 -0.031 0.000 2.975 91 V HA 0.449 4.594 4.120 0.042 0.000 0.318 91 V C 0.463 176.573 176.094 0.027 0.000 1.077 91 V CA -0.608 61.670 62.300 -0.036 0.000 1.000 91 V CB 1.799 33.539 31.823 -0.139 0.000 1.066 91 V HN 0.828 nan 8.190 nan 0.000 0.452 92 D N -0.524 119.889 120.400 0.021 0.000 2.340 92 D HA 0.127 4.792 4.640 0.042 0.000 0.220 92 D C 0.540 176.889 176.300 0.081 0.000 1.039 92 D CA 0.453 54.479 54.000 0.043 0.000 0.866 92 D CB 0.408 41.223 40.800 0.026 0.000 0.913 92 D HN 0.681 nan 8.370 nan 0.000 0.523 93 T N -0.709 113.930 114.554 0.143 0.000 2.900 93 T HA 0.480 4.855 4.350 0.042 0.000 0.303 93 T C -1.273 173.647 174.700 0.367 0.000 1.142 93 T CA -0.633 61.595 62.100 0.214 0.000 1.007 93 T CB 1.584 70.585 68.868 0.222 0.000 1.156 93 T HN 0.094 nan 8.240 nan 0.000 0.490 94 S N 3.158 118.997 115.700 0.232 0.000 2.541 94 S HA 0.452 4.948 4.470 0.042 0.000 0.283 94 S C 0.045 174.540 174.600 -0.174 0.000 1.196 94 S CA -0.843 57.422 58.200 0.109 0.000 1.062 94 S CB 0.904 64.114 63.200 0.016 0.000 1.009 94 S HN 0.723 nan 8.310 nan 0.000 0.502 95 N N 3.647 121.831 118.700 -0.860 0.000 2.429 95 N HA 0.130 4.895 4.740 0.042 0.000 0.271 95 N C -1.180 173.980 175.510 -0.583 0.000 1.272 95 N CA -1.930 50.258 53.050 -1.437 0.000 0.921 95 N CB 0.526 37.841 38.487 -1.953 0.000 1.128 95 N HN 0.428 nan 8.380 nan 0.000 0.481 96 P HA -0.119 nan 4.420 nan 0.000 0.225 96 P C 0.064 177.269 177.300 -0.157 0.000 1.148 96 P CA 1.274 64.268 63.100 -0.176 0.000 0.779 96 P CB 0.302 31.947 31.700 -0.092 0.000 0.780 97 K N -0.779 119.496 120.400 -0.208 0.000 2.410 97 K HA 0.128 4.474 4.320 0.042 0.000 0.200 97 K C 0.162 176.679 176.600 -0.138 0.000 1.023 97 K CA -0.039 56.166 56.287 -0.137 0.000 1.149 97 K CB -0.054 32.384 32.500 -0.103 0.000 0.859 97 K HN 0.007 nan 8.250 nan 0.000 0.514 98 T N 4.511 118.951 114.554 -0.189 0.000 2.792 98 T HA 0.027 4.402 4.350 0.042 0.000 0.286 98 T C -1.871 172.827 174.700 -0.003 0.000 0.970 98 T CA -0.767 61.257 62.100 -0.125 0.000 1.187 98 T CB 0.353 69.143 68.868 -0.130 0.000 0.915 98 T HN 0.177 nan 8.240 nan 0.000 0.529 99 P HA 0.316 nan 4.420 nan 0.000 0.293 99 P C -0.661 176.744 177.300 0.176 0.000 1.304 99 P CA -0.858 62.294 63.100 0.086 0.000 0.767 99 P CB 0.748 32.487 31.700 0.066 0.000 1.247 100 K N 0.740 121.202 120.400 0.104 0.000 2.349 100 K HA 0.230 4.575 4.320 0.042 0.000 0.289 100 K C -0.110 176.564 176.600 0.123 0.000 1.064 100 K CA 0.138 56.462 56.287 0.062 0.000 0.947 100 K CB -0.690 31.815 32.500 0.008 0.000 1.007 100 K HN 0.600 nan 8.250 nan 0.000 0.478 101 Y N -0.426 119.862 120.300 -0.019 0.000 2.553 101 Y HA 0.599 5.174 4.550 0.041 0.000 0.347 101 Y C -0.872 174.983 175.900 -0.075 0.000 1.019 101 Y CA -1.387 56.715 58.100 0.004 0.000 1.032 101 Y CB 1.708 40.256 38.460 0.147 0.000 1.284 101 Y HN 0.508 nan 8.280 nan 0.000 0.466 102 K N 2.331 122.765 120.400 0.057 0.000 2.435 102 K HA 0.633 4.978 4.320 0.042 0.000 0.251 102 K C -1.979 174.769 176.600 0.247 0.000 0.954 102 K CA -0.773 55.495 56.287 -0.033 0.000 0.820 102 K CB 2.515 35.003 32.500 -0.020 0.000 1.292 102 K HN 0.695 nan 8.250 nan 0.000 0.436 103 F N 1.347 121.414 119.950 0.196 0.000 2.420 103 F HA 0.589 5.140 4.527 0.041 0.000 0.342 103 F C -0.192 175.673 175.800 0.107 0.000 1.113 103 F CA -1.265 56.839 58.000 0.173 0.000 1.059 103 F CB 2.146 41.214 39.000 0.113 0.000 1.128 103 F HN 0.180 nan 8.300 nan 0.000 0.475 104 V N 4.183 124.280 119.914 0.306 0.000 3.087 104 V HA 0.459 4.605 4.120 0.042 0.000 0.306 104 V C -1.240 174.943 176.094 0.149 0.000 1.187 104 V CA -0.836 61.573 62.300 0.182 0.000 0.999 104 V CB 2.567 34.478 31.823 0.146 0.000 1.049 104 V HN 0.797 nan 8.190 nan 0.000 0.431 105 R N 4.177 124.752 120.500 0.124 0.000 2.265 105 R HA 0.664 5.029 4.340 0.042 0.000 0.319 105 R C -0.139 176.275 176.300 0.189 0.000 1.006 105 R CA -0.307 55.891 56.100 0.164 0.000 0.880 105 R CB 1.117 31.464 30.300 0.077 0.000 1.077 105 R HN 0.763 nan 8.270 nan 0.000 0.454 106 I N -0.215 120.503 120.570 0.247 0.000 3.830 106 I HA 0.491 4.686 4.170 0.042 0.000 0.272 106 I C -0.566 175.655 176.117 0.174 0.000 1.333 106 I CA -1.092 60.280 61.300 0.120 0.000 1.006 106 I CB 1.166 39.140 38.000 -0.043 0.000 1.472 106 I HN 0.497 nan 8.210 nan 0.000 0.604 107 Q N -0.320 119.520 119.800 0.067 0.000 2.528 107 Q HA 0.528 4.893 4.340 0.042 0.000 0.289 107 Q C -2.670 173.306 176.000 -0.040 0.000 1.091 107 Q CA -1.903 53.945 55.803 0.075 0.000 0.797 107 Q CB 1.804 30.591 28.738 0.082 0.000 1.466 107 Q HN 0.400 nan 8.270 nan 0.000 0.436 108 P HA 0.057 nan 4.420 nan 0.000 0.269 108 P C 0.407 177.672 177.300 -0.060 0.000 1.209 108 P CA 0.983 63.994 63.100 -0.149 0.000 0.776 108 P CB 0.528 32.069 31.700 -0.264 0.000 0.876 109 G N 1.297 110.073 108.800 -0.040 0.000 2.345 109 G HA2 -0.226 3.759 3.960 0.042 0.000 0.218 109 G HA3 -0.226 3.759 3.960 0.042 0.000 0.218 109 G C 0.005 174.889 174.900 -0.027 0.000 1.058 109 G CA -0.433 44.654 45.100 -0.021 0.000 0.632 109 G HN 0.586 nan 8.290 nan 0.000 0.508 110 Q N 2.101 121.899 119.800 -0.003 0.000 2.271 110 Q HA 0.413 4.778 4.340 0.042 0.000 0.273 110 Q C -0.243 175.799 176.000 0.071 0.000 1.051 110 Q CA 0.440 56.252 55.803 0.016 0.000 0.901 110 Q CB 0.572 29.327 28.738 0.029 0.000 1.174 110 Q HN 0.322 nan 8.270 nan 0.000 0.385 111 T N 4.819 119.359 114.554 -0.025 0.000 2.814 111 T HA 0.398 4.773 4.350 0.042 0.000 0.297 111 T C -0.315 174.389 174.700 0.005 0.000 0.956 111 T CA -0.137 61.908 62.100 -0.092 0.000 1.123 111 T CB -0.099 68.642 68.868 -0.212 0.000 0.902 111 T HN 0.410 nan 8.240 nan 0.000 0.528 112 F N -0.468 119.360 119.950 -0.203 0.000 2.629 112 F HA 0.800 5.350 4.527 0.039 0.000 0.316 112 F C -0.376 175.229 175.800 -0.325 0.000 1.081 112 F CA -1.332 56.528 58.000 -0.234 0.000 0.954 112 F CB 1.166 40.056 39.000 -0.184 0.000 1.337 112 F HN 0.285 nan 8.300 nan 0.000 0.474 113 S N 1.284 116.739 115.700 -0.409 0.000 2.480 113 S HA 0.657 5.152 4.470 0.042 0.000 0.286 113 S C -0.771 173.336 174.600 -0.820 0.000 1.180 113 S CA -0.693 57.102 58.200 -0.677 0.000 1.075 113 S CB 1.539 64.314 63.200 -0.708 0.000 0.996 113 S HN 0.538 nan 8.310 nan 0.000 0.487 114 V N 4.152 123.800 119.914 -0.444 0.000 2.409 114 V HA 0.328 4.473 4.120 0.042 0.000 0.291 114 V C -0.536 175.613 176.094 0.092 0.000 1.020 114 V CA -0.792 61.455 62.300 -0.089 0.000 0.848 114 V CB 1.510 33.398 31.823 0.108 0.000 0.990 114 V HN 0.734 nan 8.190 nan 0.000 0.430 115 L N 6.252 127.664 121.223 0.315 0.000 2.325 115 L HA 0.693 5.058 4.340 0.042 0.000 0.284 115 L C 0.648 177.714 176.870 0.327 0.000 1.089 115 L CA 0.290 55.341 54.840 0.351 0.000 0.836 115 L CB 0.469 42.801 42.059 0.455 0.000 1.184 115 L HN 0.752 nan 8.230 nan 0.000 0.444 116 A N 4.543 127.565 122.820 0.337 0.000 2.327 116 A HA 0.578 4.923 4.320 0.042 0.000 0.255 116 A C -0.443 177.307 177.584 0.277 0.000 1.099 116 A CA -0.244 52.011 52.037 0.363 0.000 0.801 116 A CB 0.257 19.556 19.000 0.498 0.000 1.062 116 A HN 0.827 nan 8.150 nan 0.000 0.496 117 C N -0.580 118.873 119.300 0.255 0.000 2.716 117 C HA 0.451 4.937 4.460 0.042 0.000 0.366 117 C C -1.113 174.022 174.990 0.241 0.000 1.073 117 C CA -0.543 58.605 59.018 0.217 0.000 1.260 117 C CB 0.447 28.287 27.740 0.167 0.000 1.755 117 C HN 0.767 nan 8.230 nan 0.000 0.475 118 Y N 3.984 124.352 120.300 0.112 0.000 2.335 118 Y HA 0.347 4.922 4.550 0.042 0.000 0.339 118 Y C 0.897 176.842 175.900 0.075 0.000 0.987 118 Y CA 0.146 58.301 58.100 0.092 0.000 1.140 118 Y CB 0.464 38.976 38.460 0.088 0.000 1.173 118 Y HN 0.809 nan 8.280 nan 0.000 0.486 119 N N 4.629 123.053 118.700 -0.460 0.000 2.707 119 N HA -0.214 4.551 4.740 0.042 0.000 0.253 119 N C 0.843 176.290 175.510 -0.104 0.000 0.998 119 N CA 1.564 54.416 53.050 -0.329 0.000 0.751 119 N CB -1.104 37.107 38.487 -0.459 0.000 0.920 119 N HN 1.274 nan 8.380 nan 0.000 0.539 120 G N -1.329 107.456 108.800 -0.025 0.000 2.160 120 G HA2 -0.290 3.695 3.960 0.042 0.000 0.251 120 G HA3 -0.290 3.695 3.960 0.042 0.000 0.251 120 G C -0.046 174.889 174.900 0.058 0.000 1.008 120 G CA 0.611 45.726 45.100 0.024 0.000 0.724 120 G HN 0.883 nan 8.290 nan 0.000 0.514 121 S N 0.820 116.573 115.700 0.088 0.000 2.667 121 S HA 0.630 5.126 4.470 0.042 0.000 0.304 121 S C -2.353 172.335 174.600 0.146 0.000 1.135 121 S CA -1.331 56.938 58.200 0.115 0.000 1.125 121 S CB 1.348 64.623 63.200 0.125 0.000 0.996 121 S HN 0.068 nan 8.310 nan 0.000 0.474 122 P HA -0.033 nan 4.420 nan 0.000 0.248 122 P C -0.628 176.755 177.300 0.137 0.000 1.127 122 P CA 0.590 63.776 63.100 0.143 0.000 0.801 122 P CB -0.004 31.768 31.700 0.120 0.000 0.732 123 S N 3.022 118.823 115.700 0.169 0.000 2.560 123 S HA 0.485 4.980 4.470 0.042 0.000 0.227 123 S C 0.649 175.316 174.600 0.112 0.000 1.280 123 S CA 0.076 58.369 58.200 0.155 0.000 1.260 123 S CB -0.268 63.060 63.200 0.213 0.000 1.002 123 S HN 0.816 nan 8.310 nan 0.000 0.509 124 G N 0.755 109.582 108.800 0.045 0.000 2.728 124 G HA2 -0.163 3.823 3.960 0.042 0.000 0.686 124 G HA3 -0.163 3.823 3.960 0.042 0.000 0.686 124 G C -0.557 174.265 174.900 -0.129 0.000 1.337 124 G CA -0.978 44.076 45.100 -0.078 0.000 0.861 124 G HN 0.411 nan 8.290 nan 0.000 0.597 125 V N 2.330 122.173 119.914 -0.118 0.000 2.649 125 V HA 0.582 4.727 4.120 0.042 0.000 0.292 125 V C 0.064 175.905 176.094 -0.422 0.000 1.055 125 V CA 0.009 62.262 62.300 -0.078 0.000 1.023 125 V CB 1.166 33.086 31.823 0.162 0.000 0.992 125 V HN 0.623 nan 8.190 nan 0.000 0.480 126 Y N 1.915 122.021 120.300 -0.324 0.000 2.446 126 Y HA 0.517 5.091 4.550 0.040 0.000 0.345 126 Y C 0.183 175.756 175.900 -0.545 0.000 0.984 126 Y CA -0.771 56.975 58.100 -0.590 0.000 1.058 126 Y CB 1.854 39.479 38.460 -1.392 0.000 1.220 126 Y HN 0.513 nan 8.280 nan 0.000 0.455 127 Q N 2.303 121.918 119.800 -0.309 0.000 2.293 127 Q HA 0.663 5.028 4.340 0.042 0.000 0.251 127 Q C -0.868 174.950 176.000 -0.303 0.000 0.930 127 Q CA -0.148 55.453 55.803 -0.338 0.000 0.893 127 Q CB 0.753 29.323 28.738 -0.281 0.000 1.215 127 Q HN 0.814 nan 8.270 nan 0.000 0.425 128 C N 0.161 119.199 119.300 -0.437 0.000 3.216 128 C HA 1.000 5.485 4.460 0.042 0.000 0.346 128 C C -1.463 173.159 174.990 -0.613 0.000 1.384 128 C CA -0.554 58.203 59.018 -0.434 0.000 1.208 128 C CB 0.702 28.220 27.740 -0.369 0.000 1.483 128 C HN 0.994 nan 8.230 nan 0.000 0.453 129 A N 0.964 123.550 122.820 -0.390 0.000 2.606 129 A HA 0.819 5.165 4.320 0.042 0.000 0.293 129 A C -0.944 176.588 177.584 -0.086 0.000 1.082 129 A CA -0.599 51.333 52.037 -0.175 0.000 0.685 129 A CB 1.299 20.244 19.000 -0.091 0.000 1.284 129 A HN 1.082 nan 8.150 nan 0.000 0.408 130 M N 2.373 121.985 119.600 0.020 0.000 2.233 130 M HA 0.279 4.784 4.480 0.042 0.000 0.350 130 M C 0.510 176.764 176.300 -0.078 0.000 1.176 130 M CA -0.486 54.782 55.300 -0.053 0.000 1.150 130 M CB 0.576 33.114 32.600 -0.103 0.000 1.530 130 M HN 0.658 nan 8.290 nan 0.000 0.459 131 R N 2.756 123.221 120.500 -0.058 0.000 2.774 131 R HA 0.109 4.475 4.340 0.042 0.000 0.269 131 R C -1.692 174.556 176.300 -0.087 0.000 1.068 131 R CA -1.556 54.515 56.100 -0.049 0.000 1.180 131 R CB -0.614 29.676 30.300 -0.017 0.000 1.077 131 R HN 0.398 nan 8.270 nan 0.000 0.513 132 P HA -0.143 nan 4.420 nan 0.000 0.218 132 P C 0.425 177.707 177.300 -0.030 0.000 1.146 132 P CA 1.411 64.472 63.100 -0.065 0.000 0.813 132 P CB 0.082 31.784 31.700 0.003 0.000 0.778 133 N N -2.284 116.456 118.700 0.066 0.000 2.383 133 N HA -0.070 4.695 4.740 0.042 0.000 0.192 133 N C -0.094 175.660 175.510 0.407 0.000 1.141 133 N CA 0.023 53.204 53.050 0.218 0.000 0.851 133 N CB -1.183 37.418 38.487 0.190 0.000 0.976 133 N HN 0.184 nan 8.380 nan 0.000 0.465 134 H N -2.745 116.448 119.070 0.205 0.000 3.642 134 H HA -0.176 4.407 4.556 0.045 0.000 0.185 134 H C -0.184 175.314 175.328 0.284 0.000 0.992 134 H CA 1.262 57.467 56.048 0.262 0.000 1.216 134 H CB -2.304 27.683 29.762 0.375 0.000 1.055 134 H HN 0.609 nan 8.280 nan 0.000 0.351 135 T N -1.082 113.643 114.554 0.284 0.000 2.874 135 T HA 0.626 5.001 4.350 0.042 0.000 0.281 135 T C 0.577 175.306 174.700 0.047 0.000 0.994 135 T CA -0.745 61.436 62.100 0.135 0.000 1.015 135 T CB 1.764 70.652 68.868 0.033 0.000 1.028 135 T HN 0.281 nan 8.240 nan 0.000 0.523 136 I N 1.086 121.665 120.570 0.016 0.000 2.433 136 I HA 0.371 4.566 4.170 0.042 0.000 0.292 136 I C -0.019 176.053 176.117 -0.075 0.000 1.001 136 I CA -1.103 60.157 61.300 -0.066 0.000 1.119 136 I CB 2.031 39.940 38.000 -0.153 0.000 1.289 136 I HN 0.576 nan 8.210 nan 0.000 0.438 137 K N 4.486 124.806 120.400 -0.133 0.000 2.253 137 K HA 0.657 5.002 4.320 0.042 0.000 0.277 137 K C -0.098 176.345 176.600 -0.261 0.000 1.053 137 K CA -0.289 55.891 56.287 -0.177 0.000 0.892 137 K CB 1.502 33.890 32.500 -0.187 0.000 1.102 137 K HN 0.884 nan 8.250 nan 0.000 0.469 138 G N 1.322 109.913 108.800 -0.348 0.000 2.020 138 G HA2 0.331 4.317 3.960 0.042 0.000 0.304 138 G HA3 0.331 4.317 3.960 0.042 0.000 0.304 138 G C 0.199 174.660 174.900 -0.731 0.000 1.500 138 G CA -0.406 44.270 45.100 -0.707 0.000 1.120 138 G HN 0.542 nan 8.290 nan 0.000 0.555 139 A N 2.265 124.837 122.820 -0.414 0.000 2.019 139 A HA 0.114 4.459 4.320 0.042 0.000 0.219 139 A C 2.000 179.429 177.584 -0.258 0.000 1.164 139 A CA 2.060 53.960 52.037 -0.229 0.000 0.644 139 A CB -0.712 18.225 19.000 -0.105 0.000 0.805 139 A HN 1.597 nan 8.150 nan 0.000 0.449 140 F N -1.294 118.470 119.950 -0.310 0.000 2.449 140 F HA 0.044 4.595 4.527 0.040 0.000 0.299 140 F C 1.202 176.853 175.800 -0.249 0.000 1.092 140 F CA 0.760 58.537 58.000 -0.371 0.000 1.446 140 F CB -0.578 37.868 39.000 -0.922 0.000 1.084 140 F HN 0.075 nan 8.300 nan 0.000 0.567 141 L N 0.405 121.158 121.223 -0.784 0.000 2.607 141 L HA 0.174 4.539 4.340 0.042 0.000 0.228 141 L C -0.058 176.581 176.870 -0.384 0.000 1.123 141 L CA -0.072 54.331 54.840 -0.728 0.000 0.890 141 L CB -0.688 40.503 42.059 -1.448 0.000 1.103 141 L HN 0.074 nan 8.230 nan 0.000 0.468 142 N N 0.590 119.216 118.700 -0.123 0.000 2.416 142 N HA 0.243 5.009 4.740 0.042 0.000 0.265 142 N C 1.121 176.704 175.510 0.121 0.000 1.195 142 N CA 0.648 53.758 53.050 0.100 0.000 0.943 142 N CB 0.667 39.202 38.487 0.080 0.000 1.115 142 N HN 0.254 nan 8.380 nan 0.000 0.481 143 G N 1.335 110.231 108.800 0.159 0.000 2.225 143 G HA2 -0.334 3.651 3.960 0.042 0.000 0.254 143 G HA3 -0.334 3.651 3.960 0.042 0.000 0.254 143 G C 0.691 175.672 174.900 0.136 0.000 0.988 143 G CA 0.281 45.460 45.100 0.131 0.000 0.625 143 G HN 0.545 nan 8.290 nan 0.000 0.527 144 S N 0.287 116.086 115.700 0.166 0.000 2.815 144 S HA 0.360 4.855 4.470 0.042 0.000 0.254 144 S C 1.038 175.825 174.600 0.311 0.000 1.197 144 S CA 0.453 58.764 58.200 0.185 0.000 1.216 144 S CB -1.285 62.004 63.200 0.147 0.000 0.871 144 S HN 1.035 nan 8.310 nan 0.000 0.473 145 C N 1.236 120.670 119.300 0.225 0.000 2.634 145 C HA 0.489 4.975 4.460 0.042 0.000 0.418 145 C C 1.853 176.863 174.990 0.032 0.000 1.373 145 C CA 1.284 60.334 59.018 0.053 0.000 1.756 145 C CB -1.214 26.504 27.740 -0.036 0.000 2.589 145 C HN 1.065 nan 8.230 nan 0.000 0.602 146 G N 4.518 113.304 108.800 -0.022 0.000 2.176 146 G HA2 -0.191 3.794 3.960 0.042 0.000 0.232 146 G HA3 -0.191 3.794 3.960 0.042 0.000 0.232 146 G C 0.291 175.233 174.900 0.070 0.000 0.986 146 G CA 0.286 45.352 45.100 -0.055 0.000 0.643 146 G HN 0.964 nan 8.290 nan 0.000 0.522 147 S N 0.208 116.026 115.700 0.198 0.000 2.562 147 S HA 0.496 4.991 4.470 0.042 0.000 0.281 147 S C 0.713 175.496 174.600 0.305 0.000 1.333 147 S CA 0.220 58.571 58.200 0.252 0.000 1.052 147 S CB 1.590 64.955 63.200 0.275 0.000 0.884 147 S HN 1.532 nan 8.310 nan 0.000 0.506 148 V N 1.187 121.313 119.914 0.355 0.000 2.630 148 V HA 0.962 5.107 4.120 0.042 0.000 0.305 148 V C 0.497 176.961 176.094 0.616 0.000 1.046 148 V CA -0.806 61.759 62.300 0.442 0.000 0.934 148 V CB 1.204 33.259 31.823 0.387 0.000 1.003 148 V HN 0.798 nan 8.190 nan 0.000 0.451 149 G N 3.016 112.203 108.800 0.645 0.000 2.389 149 G HA2 0.815 4.800 3.960 0.042 0.000 0.328 149 G HA3 0.815 4.800 3.960 0.042 0.000 0.328 149 G C -1.135 174.068 174.900 0.504 0.000 1.133 149 G CA -0.597 44.850 45.100 0.578 0.000 0.891 149 G HN 1.377 nan 8.290 nan 0.000 0.485 150 F N -1.123 119.024 119.950 0.327 0.000 2.741 150 F HA 0.618 5.172 4.527 0.044 0.000 0.313 150 F C -1.081 174.757 175.800 0.063 0.000 1.153 150 F CA -1.660 56.373 58.000 0.055 0.000 0.931 150 F CB 1.487 40.329 39.000 -0.262 0.000 1.335 150 F HN 0.291 nan 8.300 nan 0.000 0.460 151 N N 1.311 120.141 118.700 0.216 0.000 2.352 151 N HA 0.487 5.252 4.740 0.042 0.000 0.291 151 N C -1.554 174.039 175.510 0.140 0.000 1.040 151 N CA -0.371 52.765 53.050 0.143 0.000 0.864 151 N CB 2.893 41.428 38.487 0.079 0.000 1.440 151 N HN 0.631 nan 8.380 nan 0.000 0.483 152 I N 1.740 122.395 120.570 0.143 0.000 2.287 152 I HA 0.163 4.358 4.170 0.042 0.000 0.290 152 I C -0.372 175.764 176.117 0.031 0.000 1.069 152 I CA -0.271 61.076 61.300 0.078 0.000 1.237 152 I CB 0.467 38.523 38.000 0.094 0.000 1.418 152 I HN 0.128 nan 8.210 nan 0.000 0.481 153 D N 7.068 127.496 120.400 0.048 0.000 2.441 153 D HA 0.270 4.935 4.640 0.042 0.000 0.231 153 D C 0.110 176.519 176.300 0.183 0.000 1.073 153 D CA -0.105 53.925 54.000 0.051 0.000 0.850 153 D CB 1.147 42.021 40.800 0.122 0.000 1.062 153 D HN 0.418 nan 8.370 nan 0.000 0.524 154 Y N 1.100 121.407 120.300 0.013 0.000 2.836 154 Y HA -0.434 4.141 4.550 0.042 0.000 0.470 154 Y C 1.641 177.545 175.900 0.007 0.000 1.158 154 Y CA 1.406 59.511 58.100 0.009 0.000 2.671 154 Y CB -1.117 37.345 38.460 0.004 0.000 1.183 154 Y HN 0.414 nan 8.280 nan 0.000 0.621 155 D N -0.215 120.313 120.400 0.213 0.000 2.346 155 D HA 0.090 4.755 4.640 0.042 0.000 0.206 155 D C 0.127 176.469 176.300 0.070 0.000 1.001 155 D CA 0.742 54.802 54.000 0.101 0.000 0.871 155 D CB 0.156 40.997 40.800 0.068 0.000 0.943 155 D HN 0.340 nan 8.370 nan 0.000 0.518 156 C N 0.636 119.988 119.300 0.088 0.000 2.401 156 C HA 0.587 5.072 4.460 0.042 0.000 0.365 156 C C -0.101 174.910 174.990 0.035 0.000 1.250 156 C CA -0.627 58.426 59.018 0.058 0.000 2.131 156 C CB 0.417 28.194 27.740 0.060 0.000 2.445 156 C HN 0.014 nan 8.230 nan 0.000 0.550 157 V N 6.146 126.064 119.914 0.007 0.000 2.328 157 V HA 0.322 4.467 4.120 0.042 0.000 0.278 157 V C 0.155 176.181 176.094 -0.112 0.000 1.021 157 V CA -0.022 62.202 62.300 -0.127 0.000 0.838 157 V CB 1.370 33.015 31.823 -0.297 0.000 0.999 157 V HN 0.951 nan 8.190 nan 0.000 0.447 158 S N 5.756 121.418 115.700 -0.063 0.000 2.434 158 S HA 0.551 5.046 4.470 0.042 0.000 0.318 158 S C -0.372 174.279 174.600 0.086 0.000 1.062 158 S CA -0.326 57.918 58.200 0.074 0.000 1.116 158 S CB -0.111 63.150 63.200 0.102 0.000 0.977 158 S HN 0.463 nan 8.310 nan 0.000 0.480 159 F N 1.875 122.039 119.950 0.357 0.000 2.467 159 F HA 0.208 4.761 4.527 0.044 0.000 0.362 159 F C 1.562 177.481 175.800 0.199 0.000 1.090 159 F CA -0.768 57.426 58.000 0.323 0.000 1.202 159 F CB 0.405 39.597 39.000 0.319 0.000 1.113 159 F HN 0.696 nan 8.300 nan 0.000 0.541 160 C N 1.422 120.884 119.300 0.270 0.000 3.757 160 C HA 0.417 4.903 4.460 0.042 0.000 0.358 160 C C -0.398 174.683 174.990 0.152 0.000 1.484 160 C CA -0.742 58.347 59.018 0.119 0.000 1.862 160 C CB -1.082 26.616 27.740 -0.070 0.000 2.654 160 C HN 0.718 nan 8.230 nan 0.000 0.699 161 Y N 0.870 121.178 120.300 0.014 0.000 2.544 161 Y HA 0.715 5.292 4.550 0.045 0.000 0.342 161 Y C -1.097 174.893 175.900 0.150 0.000 1.062 161 Y CA -1.016 57.123 58.100 0.065 0.000 1.023 161 Y CB 1.543 39.941 38.460 -0.103 0.000 1.308 161 Y HN 0.242 nan 8.280 nan 0.000 0.457 162 M N 4.953 124.296 119.600 -0.427 0.000 2.378 162 M HA 0.282 4.787 4.480 0.042 0.000 0.289 162 M C -1.924 174.166 176.300 -0.351 0.000 1.136 162 M CA -0.822 54.339 55.300 -0.232 0.000 0.917 162 M CB 1.373 33.875 32.600 -0.163 0.000 1.669 162 M HN 0.948 nan 8.290 nan 0.000 0.461 163 H N 3.371 122.368 119.070 -0.122 0.000 2.848 163 H HA 0.279 4.861 4.556 0.043 0.000 0.317 163 H C -0.275 175.026 175.328 -0.045 0.000 1.046 163 H CA 1.129 57.200 56.048 0.039 0.000 1.470 163 H CB 0.498 30.348 29.762 0.147 0.000 1.483 163 H HN 0.660 nan 8.280 nan 0.000 0.548 164 H N 3.299 122.304 119.070 -0.108 0.000 2.258 164 H HA 0.173 4.754 4.556 0.042 0.000 0.250 164 H C 0.019 175.345 175.328 -0.004 0.000 0.908 164 H CA 0.070 56.111 56.048 -0.012 0.000 1.096 164 H CB 0.752 30.588 29.762 0.123 0.000 1.422 164 H HN 0.419 nan 8.280 nan 0.000 0.469 165 M N 1.378 121.103 119.600 0.209 0.000 2.393 165 M HA 0.275 4.781 4.480 0.042 0.000 0.316 165 M C -0.466 175.977 176.300 0.240 0.000 1.087 165 M CA -0.386 55.003 55.300 0.147 0.000 0.937 165 M CB 2.617 35.306 32.600 0.149 0.000 1.668 165 M HN 0.147 nan 8.290 nan 0.000 0.438 166 E N 2.427 122.721 120.200 0.156 0.000 2.156 166 E HA 0.521 4.897 4.350 0.042 0.000 0.279 166 E C -1.457 175.105 176.600 -0.065 0.000 0.965 166 E CA -0.685 55.775 56.400 0.099 0.000 0.789 166 E CB 1.275 31.070 29.700 0.159 0.000 1.098 166 E HN 0.443 nan 8.360 nan 0.000 0.397 167 L N 6.540 127.660 121.223 -0.171 0.000 2.357 167 L HA 0.276 4.642 4.340 0.042 0.000 0.273 167 L C -1.410 175.378 176.870 -0.138 0.000 1.080 167 L CA -1.788 52.964 54.840 -0.148 0.000 0.803 167 L CB 0.785 42.737 42.059 -0.178 0.000 1.174 167 L HN 0.567 nan 8.230 nan 0.000 0.443 168 P HA -0.103 nan 4.420 nan 0.000 0.228 168 P C 0.765 178.015 177.300 -0.083 0.000 1.151 168 P CA 0.913 63.970 63.100 -0.072 0.000 0.770 168 P CB -0.113 31.559 31.700 -0.047 0.000 0.786 169 T N -4.893 109.600 114.554 -0.101 0.000 3.169 169 T HA 0.342 4.718 4.350 0.042 0.000 0.250 169 T C 1.351 175.963 174.700 -0.148 0.000 1.111 169 T CA 0.292 62.330 62.100 -0.104 0.000 1.010 169 T CB -1.017 67.798 68.868 -0.088 0.000 0.984 169 T HN 0.218 nan 8.240 nan 0.000 0.537 170 G N 0.318 109.003 108.800 -0.192 0.000 2.246 170 G HA2 -0.149 3.837 3.960 0.042 0.000 0.273 170 G HA3 -0.149 3.837 3.960 0.042 0.000 0.273 170 G C -0.109 174.574 174.900 -0.362 0.000 1.055 170 G CA 0.156 45.103 45.100 -0.254 0.000 0.851 170 G HN 0.806 nan 8.290 nan 0.000 0.500 171 V N -0.300 119.357 119.914 -0.428 0.000 2.962 171 V HA 0.798 4.943 4.120 0.042 0.000 0.313 171 V C -0.521 175.268 176.094 -0.509 0.000 1.099 171 V CA -1.131 60.933 62.300 -0.394 0.000 0.971 171 V CB 2.113 33.811 31.823 -0.209 0.000 1.028 171 V HN 0.436 nan 8.190 nan 0.000 0.430 172 H N 2.992 121.997 119.070 -0.107 0.000 2.505 172 H HA 0.791 5.371 4.556 0.041 0.000 0.338 172 H C 0.045 175.416 175.328 0.072 0.000 1.057 172 H CA 0.167 56.214 56.048 -0.001 0.000 1.202 172 H CB 1.771 31.479 29.762 -0.090 0.000 1.466 172 H HN 0.903 nan 8.280 nan 0.000 0.499 173 A N 2.648 125.592 122.820 0.206 0.000 2.312 173 A HA 0.832 5.177 4.320 0.042 0.000 0.328 173 A C 0.316 178.222 177.584 0.536 0.000 1.158 173 A CA 0.110 52.280 52.037 0.221 0.000 0.821 173 A CB 0.889 19.777 19.000 -0.187 0.000 1.170 173 A HN 0.829 nan 8.150 nan 0.000 0.490 174 G N -0.756 108.354 108.800 0.517 0.000 2.682 174 G HA2 0.699 4.685 3.960 0.042 0.000 0.303 174 G HA3 0.699 4.685 3.960 0.042 0.000 0.303 174 G C -0.499 174.220 174.900 -0.301 0.000 1.341 174 G CA 0.265 45.368 45.100 0.006 0.000 0.784 174 G HN 1.413 nan 8.290 nan 0.000 0.497 175 T N -1.934 112.250 114.554 -0.616 0.000 2.910 175 T HA 0.663 5.038 4.350 0.042 0.000 0.287 175 T C -0.431 174.113 174.700 -0.261 0.000 1.050 175 T CA -0.204 61.542 62.100 -0.589 0.000 1.011 175 T CB 1.931 70.266 68.868 -0.888 0.000 1.195 175 T HN 0.751 nan 8.240 nan 0.000 0.540 176 D N 0.191 120.382 120.400 -0.347 0.000 2.447 176 D HA 0.125 4.791 4.640 0.042 0.000 0.265 176 D C 0.946 177.088 176.300 -0.262 0.000 1.250 176 D CA -1.066 52.837 54.000 -0.161 0.000 1.046 176 D CB 0.153 40.825 40.800 -0.214 0.000 1.095 176 D HN 0.324 nan 8.370 nan 0.000 0.555 177 L N -0.282 120.740 121.223 -0.335 0.000 2.660 177 L HA 0.074 4.439 4.340 0.042 0.000 0.238 177 L C 1.085 177.618 176.870 -0.562 0.000 1.161 177 L CA 0.838 55.272 54.840 -0.677 0.000 0.937 177 L CB -0.962 40.251 42.059 -1.411 0.000 1.122 177 L HN 0.511 nan 8.230 nan 0.000 0.435 178 E N -0.683 119.342 120.200 -0.292 0.000 2.498 178 E HA 0.129 4.504 4.350 0.042 0.000 0.203 178 E C 1.156 177.665 176.600 -0.151 0.000 1.013 178 E CA 0.412 56.719 56.400 -0.155 0.000 0.927 178 E CB 0.535 30.180 29.700 -0.092 0.000 1.012 178 E HN 0.469 nan 8.360 nan 0.000 0.482 179 G N 2.487 111.155 108.800 -0.220 0.000 2.137 179 G HA2 -0.279 3.707 3.960 0.042 0.000 0.237 179 G HA3 -0.279 3.707 3.960 0.042 0.000 0.237 179 G C -0.079 174.642 174.900 -0.298 0.000 1.002 179 G CA 0.054 45.009 45.100 -0.242 0.000 0.702 179 G HN 0.081 nan 8.290 nan 0.000 0.515 180 K N -0.050 120.164 120.400 -0.310 0.000 2.263 180 K HA 0.496 4.841 4.320 0.042 0.000 0.272 180 K C -0.062 176.321 176.600 -0.362 0.000 1.033 180 K CA -0.789 55.340 56.287 -0.263 0.000 0.884 180 K CB 0.959 33.331 32.500 -0.213 0.000 1.107 180 K HN 0.099 nan 8.250 nan 0.000 0.460 181 F N 2.192 121.983 119.950 -0.265 0.000 2.572 181 F HA -0.011 4.540 4.527 0.041 0.000 0.370 181 F C 0.501 176.188 175.800 -0.190 0.000 1.103 181 F CA 0.195 58.080 58.000 -0.191 0.000 1.286 181 F CB 0.281 39.234 39.000 -0.078 0.000 1.105 181 F HN 0.395 nan 8.300 nan 0.000 0.583 182 Y N 2.568 123.011 120.300 0.238 0.000 2.377 182 Y HA 0.416 4.992 4.550 0.044 0.000 0.330 182 Y C 0.895 176.920 175.900 0.209 0.000 1.108 182 Y CA 0.417 58.631 58.100 0.191 0.000 1.308 182 Y CB 0.352 39.039 38.460 0.379 0.000 1.216 182 Y HN 0.866 nan 8.280 nan 0.000 0.518 183 G N 4.211 112.943 108.800 -0.114 0.000 2.693 183 G HA2 -0.209 3.776 3.960 0.042 0.000 0.226 183 G HA3 -0.209 3.776 3.960 0.042 0.000 0.226 183 G C -2.095 172.631 174.900 -0.289 0.000 1.354 183 G CA -0.514 44.459 45.100 -0.212 0.000 0.873 183 G HN 0.554 nan 8.290 nan 0.000 0.562 184 P HA 0.285 nan 4.420 nan 0.000 0.255 184 P C 0.169 177.146 177.300 -0.538 0.000 1.301 184 P CA 0.039 62.834 63.100 -0.507 0.000 0.817 184 P CB -0.156 31.250 31.700 -0.491 0.000 1.259 185 F N 1.204 121.039 119.950 -0.191 0.000 2.406 185 F HA 0.278 4.829 4.527 0.040 0.000 0.327 185 F C 1.289 176.541 175.800 -0.913 0.000 1.153 185 F CA -0.723 57.019 58.000 -0.431 0.000 1.218 185 F CB 0.396 39.205 39.000 -0.317 0.000 1.215 185 F HN -0.231 nan 8.300 nan 0.000 0.570 186 V N -1.641 117.899 119.914 -0.624 0.000 3.040 186 V HA 0.524 4.669 4.120 0.042 0.000 0.312 186 V C -1.073 174.783 176.094 -0.397 0.000 1.115 186 V CA -1.197 60.754 62.300 -0.582 0.000 0.998 186 V CB 1.992 33.695 31.823 -0.200 0.000 1.042 186 V HN 0.678 nan 8.190 nan 0.000 0.433 187 D N 1.700 122.061 120.400 -0.065 0.000 2.896 187 D HA 0.301 4.967 4.640 0.042 0.000 0.240 187 D C 0.233 176.683 176.300 0.250 0.000 1.193 187 D CA -0.317 53.819 54.000 0.227 0.000 0.983 187 D CB -0.300 40.784 40.800 0.473 0.000 1.074 187 D HN 0.842 nan 8.370 nan 0.000 0.496 188 R N -0.049 120.515 120.500 0.105 0.000 2.659 188 R HA 0.263 4.629 4.340 0.042 0.000 0.290 188 R C -1.203 175.105 176.300 0.014 0.000 1.253 188 R CA -0.952 55.194 56.100 0.077 0.000 1.010 188 R CB 0.024 30.374 30.300 0.084 0.000 1.236 188 R HN -0.041 nan 8.270 nan 0.000 0.413 189 Q N 1.828 121.623 119.800 -0.008 0.000 2.242 189 Q HA 0.241 4.606 4.340 0.042 0.000 0.284 189 Q C -0.703 175.288 176.000 -0.014 0.000 1.130 189 Q CA 0.417 56.207 55.803 -0.022 0.000 0.940 189 Q CB 0.772 29.487 28.738 -0.038 0.000 1.146 189 Q HN 0.643 nan 8.270 nan 0.000 0.388 190 T N 0.413 114.962 114.554 -0.009 0.000 2.626 190 T HA 0.759 5.135 4.350 0.042 0.000 0.279 190 T C -0.659 174.041 174.700 0.000 0.000 0.983 190 T CA -0.695 61.401 62.100 -0.006 0.000 1.059 190 T CB 0.985 69.850 68.868 -0.006 0.000 1.396 190 T HN 0.615 nan 8.240 nan 0.000 0.519 191 A N 1.801 124.622 122.820 0.002 0.000 2.666 191 A HA 0.430 4.775 4.320 0.042 0.000 0.312 191 A C 0.634 178.233 177.584 0.025 0.000 1.471 191 A CA -0.457 51.586 52.037 0.009 0.000 1.134 191 A CB -0.834 18.168 19.000 0.003 0.000 1.129 191 A HN 0.750 nan 8.150 nan 0.000 0.539 192 Q N 1.462 121.295 119.800 0.054 0.000 2.141 192 Q HA 0.510 4.875 4.340 0.042 0.000 0.248 192 Q C 0.429 176.546 176.000 0.194 0.000 0.834 192 Q CA 0.328 56.200 55.803 0.115 0.000 1.096 192 Q CB 0.648 29.484 28.738 0.164 0.000 1.189 192 Q HN 0.567 nan 8.270 nan 0.000 0.471 193 A N 0.537 123.420 122.820 0.105 0.000 2.423 193 A HA 0.622 4.968 4.320 0.042 0.000 0.246 193 A C 0.944 178.575 177.584 0.078 0.000 1.278 193 A CA 0.049 52.141 52.037 0.091 0.000 0.903 193 A CB 0.063 19.074 19.000 0.019 0.000 0.997 193 A HN 0.505 nan 8.150 nan 0.000 0.510 194 A N -0.351 122.512 122.820 0.071 0.000 2.548 194 A HA 0.434 4.779 4.320 0.042 0.000 0.247 194 A C 1.608 179.225 177.584 0.055 0.000 1.067 194 A CA 0.627 52.690 52.037 0.044 0.000 0.757 194 A CB -0.733 18.282 19.000 0.025 0.000 0.996 194 A HN 1.942 nan 8.150 nan 0.000 0.504 195 G N 1.863 110.685 108.800 0.037 0.000 2.168 195 G HA2 -0.266 3.719 3.960 0.042 0.000 0.257 195 G HA3 -0.266 3.719 3.960 0.042 0.000 0.257 195 G C 0.802 175.733 174.900 0.052 0.000 0.997 195 G CA 1.113 46.235 45.100 0.037 0.000 0.708 195 G HN 1.332 nan 8.290 nan 0.000 0.520 196 T N -0.225 114.363 114.554 0.056 0.000 3.040 196 T HA 0.188 4.563 4.350 0.042 0.000 0.250 196 T C 1.605 176.300 174.700 -0.008 0.000 1.058 196 T CA 1.242 63.376 62.100 0.055 0.000 0.988 196 T CB -0.039 68.884 68.868 0.091 0.000 0.993 196 T HN 0.565 nan 8.240 nan 0.000 0.519 197 D N 0.339 120.728 120.400 -0.019 0.000 2.440 197 D HA 0.076 4.741 4.640 0.042 0.000 0.216 197 D C 0.732 176.995 176.300 -0.062 0.000 1.150 197 D CA -0.122 53.848 54.000 -0.050 0.000 0.832 197 D CB -0.446 40.329 40.800 -0.042 0.000 0.992 197 D HN 0.226 nan 8.370 nan 0.000 0.502 198 T N 0.435 114.959 114.554 -0.050 0.000 2.779 198 T HA 0.195 4.571 4.350 0.042 0.000 0.296 198 T C 0.086 174.702 174.700 -0.139 0.000 0.938 198 T CA -0.111 61.951 62.100 -0.064 0.000 1.119 198 T CB 0.298 69.153 68.868 -0.022 0.000 0.891 198 T HN -0.032 nan 8.240 nan 0.000 0.526 199 T N 6.371 120.768 114.554 -0.262 0.000 2.870 199 T HA 0.226 4.601 4.350 0.042 0.000 0.300 199 T C 0.449 174.900 174.700 -0.416 0.000 0.989 199 T CA -0.372 61.446 62.100 -0.470 0.000 1.139 199 T CB 0.114 68.400 68.868 -0.971 0.000 0.920 199 T HN 0.702 nan 8.240 nan 0.000 0.537 200 I N 3.789 124.186 120.570 -0.289 0.000 2.436 200 I HA 0.131 4.327 4.170 0.042 0.000 0.289 200 I C 1.340 177.373 176.117 -0.141 0.000 1.083 200 I CA 0.468 61.661 61.300 -0.178 0.000 1.372 200 I CB 0.432 38.354 38.000 -0.130 0.000 1.408 200 I HN 0.634 nan 8.210 nan 0.000 0.516 201 T N 6.565 121.106 114.554 -0.021 0.000 2.777 201 T HA -0.148 4.227 4.350 0.042 0.000 0.266 201 T C 1.652 176.419 174.700 0.113 0.000 1.040 201 T CA 1.658 63.870 62.100 0.187 0.000 1.141 201 T CB -0.306 68.772 68.868 0.351 0.000 0.868 201 T HN 0.647 nan 8.240 nan 0.000 0.444 202 L N 2.153 123.358 121.223 -0.030 0.000 2.043 202 L HA -0.140 4.225 4.340 0.042 0.000 0.212 202 L C 1.858 178.746 176.870 0.029 0.000 1.075 202 L CA 1.803 56.614 54.840 -0.048 0.000 0.752 202 L CB -0.808 41.123 42.059 -0.214 0.000 0.891 202 L HN 0.088 nan 8.230 nan 0.000 0.432 203 N N -0.713 118.001 118.700 0.023 0.000 2.142 203 N HA -0.128 4.638 4.740 0.042 0.000 0.186 203 N C 1.885 177.491 175.510 0.160 0.000 1.023 203 N CA 1.658 54.756 53.050 0.080 0.000 0.852 203 N CB -0.628 37.874 38.487 0.025 0.000 0.998 203 N HN 0.282 nan 8.380 nan 0.000 0.424 204 V N 1.569 121.570 119.914 0.145 0.000 2.287 204 V HA -0.199 3.946 4.120 0.042 0.000 0.248 204 V C 2.349 178.612 176.094 0.282 0.000 1.053 204 V CA 1.318 63.763 62.300 0.241 0.000 1.027 204 V CB -0.648 31.341 31.823 0.277 0.000 0.646 204 V HN 0.223 nan 8.190 nan 0.000 0.447 205 L N 0.107 121.461 121.223 0.219 0.000 2.012 205 L HA -0.189 4.176 4.340 0.042 0.000 0.210 205 L C 2.760 179.817 176.870 0.312 0.000 1.073 205 L CA 1.742 56.708 54.840 0.211 0.000 0.748 205 L CB -0.866 41.309 42.059 0.193 0.000 0.891 205 L HN 0.357 nan 8.230 nan 0.000 0.431 206 A N -0.725 122.243 122.820 0.247 0.000 1.908 206 A HA -0.291 4.055 4.320 0.042 0.000 0.218 206 A C 2.027 179.735 177.584 0.207 0.000 1.181 206 A CA 1.844 54.001 52.037 0.201 0.000 0.627 206 A CB -1.139 17.927 19.000 0.111 0.000 0.818 206 A HN 0.665 nan 8.150 nan 0.000 0.445 207 W N 0.414 121.716 121.300 0.004 0.000 2.402 207 W HA -0.042 4.641 4.660 0.038 0.000 0.286 207 W C 1.638 178.071 176.519 -0.144 0.000 1.221 207 W CA 1.453 58.715 57.345 -0.139 0.000 1.257 207 W CB -0.215 29.193 29.460 -0.087 0.000 1.120 207 W HN 0.240 nan 8.180 nan 0.000 0.551 208 L N -0.614 120.535 121.223 -0.124 0.000 2.093 208 L HA -0.234 4.131 4.340 0.042 0.000 0.208 208 L C 2.208 178.951 176.870 -0.211 0.000 1.085 208 L CA 1.192 55.826 54.840 -0.345 0.000 0.755 208 L CB -0.947 40.956 42.059 -0.259 0.000 0.904 208 L HN -0.024 nan 8.230 nan 0.000 0.435 209 Y N -0.245 119.986 120.300 -0.114 0.000 2.293 209 Y HA -0.205 4.376 4.550 0.052 0.000 0.291 209 Y C 2.595 178.414 175.900 -0.135 0.000 1.137 209 Y CA 1.148 59.196 58.100 -0.087 0.000 1.202 209 Y CB -0.430 37.995 38.460 -0.060 0.000 0.990 209 Y HN 0.134 nan 8.280 nan 0.000 0.537 210 A N -0.289 122.481 122.820 -0.082 0.000 2.015 210 A HA -0.090 4.256 4.320 0.042 0.000 0.219 210 A C 2.363 179.794 177.584 -0.255 0.000 1.163 210 A CA 1.564 53.482 52.037 -0.199 0.000 0.646 210 A CB -0.982 17.752 19.000 -0.444 0.000 0.806 210 A HN 0.397 nan 8.150 nan 0.000 0.448 211 A N -0.610 122.003 122.820 -0.345 0.000 1.898 211 A HA 0.112 4.457 4.320 0.042 0.000 0.214 211 A C 2.183 179.711 177.584 -0.092 0.000 1.183 211 A CA 1.418 53.312 52.037 -0.238 0.000 0.622 211 A CB -0.809 18.040 19.000 -0.251 0.000 0.824 211 A HN 0.315 nan 8.150 nan 0.000 0.444 212 V N 1.200 121.064 119.914 -0.083 0.000 2.255 212 V HA -0.255 3.891 4.120 0.042 0.000 0.247 212 V C 1.984 178.033 176.094 -0.074 0.000 1.051 212 V CA 2.039 64.268 62.300 -0.118 0.000 1.018 212 V CB -0.936 30.801 31.823 -0.144 0.000 0.641 212 V HN 0.723 nan 8.190 nan 0.000 0.445 213 I N -1.645 118.904 120.570 -0.034 0.000 3.702 213 I HA 0.263 4.458 4.170 0.042 0.000 0.305 213 I C 0.749 176.859 176.117 -0.011 0.000 1.346 213 I CA 0.697 61.989 61.300 -0.013 0.000 1.258 213 I CB -0.548 37.460 38.000 0.013 0.000 1.121 213 I HN 0.175 nan 8.210 nan 0.000 0.437 214 N N 1.077 119.762 118.700 -0.025 0.000 2.330 214 N HA 0.158 4.924 4.740 0.042 0.000 0.249 214 N C 0.771 176.276 175.510 -0.009 0.000 1.413 214 N CA 0.814 53.859 53.050 -0.009 0.000 0.817 214 N CB 1.376 39.860 38.487 -0.004 0.000 1.362 214 N HN 0.603 nan 8.380 nan 0.000 0.499 215 G N 0.480 109.267 108.800 -0.021 0.000 2.850 215 G HA2 -0.226 3.759 3.960 0.042 0.000 0.207 215 G HA3 -0.226 3.759 3.960 0.042 0.000 0.207 215 G C -0.375 174.513 174.900 -0.021 0.000 1.302 215 G CA -0.159 44.933 45.100 -0.015 0.000 0.832 215 G HN 0.339 nan 8.290 nan 0.000 0.543 216 D N 1.898 122.300 120.400 0.003 0.000 2.434 216 D HA 0.432 5.097 4.640 0.042 0.000 0.252 216 D C 1.540 177.739 176.300 -0.169 0.000 1.185 216 D CA 0.984 55.016 54.000 0.053 0.000 0.886 216 D CB 0.762 41.680 40.800 0.196 0.000 1.148 216 D HN 0.859 nan 8.370 nan 0.000 0.483 217 R N 2.316 122.656 120.500 -0.267 0.000 2.504 217 R HA 0.041 4.406 4.340 0.042 0.000 0.341 217 R C 1.631 177.551 176.300 -0.633 0.000 0.905 217 R CA -0.534 55.221 56.100 -0.574 0.000 1.133 217 R CB -0.544 29.582 30.300 -0.290 0.000 1.704 217 R HN 0.498 nan 8.270 nan 0.000 0.503 218 W N 2.149 123.176 121.300 -0.455 0.000 2.421 218 W HA -0.080 4.607 4.660 0.044 0.000 0.270 218 W C 0.412 176.837 176.519 -0.158 0.000 1.233 218 W CA 0.517 57.735 57.345 -0.212 0.000 1.226 218 W CB -0.639 28.794 29.460 -0.045 0.000 1.121 218 W HN 0.139 nan 8.180 nan 0.000 0.579 219 F N 0.029 119.448 119.950 -0.886 0.000 2.797 219 F HA 0.382 4.933 4.527 0.041 0.000 0.302 219 F C 0.512 176.056 175.800 -0.426 0.000 1.130 219 F CA -0.958 56.489 58.000 -0.922 0.000 1.387 219 F CB -1.441 36.873 39.000 -1.143 0.000 1.107 219 F HN -0.384 nan 8.300 nan 0.000 0.577 220 L N 2.368 123.301 121.223 -0.482 0.000 2.410 220 L HA 0.187 4.552 4.340 0.042 0.000 0.273 220 L C -0.378 176.423 176.870 -0.115 0.000 1.144 220 L CA 0.583 55.262 54.840 -0.268 0.000 0.863 220 L CB -0.111 41.753 42.059 -0.326 0.000 1.140 220 L HN 0.226 nan 8.230 nan 0.000 0.463 221 N N 1.424 120.106 118.700 -0.030 0.000 2.381 221 N HA 0.540 5.305 4.740 0.042 0.000 0.294 221 N C -0.490 175.034 175.510 0.025 0.000 1.216 221 N CA -0.978 52.113 53.050 0.069 0.000 0.803 221 N CB 1.256 39.897 38.487 0.257 0.000 1.372 221 N HN 0.280 nan 8.380 nan 0.000 0.500 222 R N 1.299 121.760 120.500 -0.064 0.000 3.760 222 R HA 0.383 4.749 4.340 0.042 0.000 0.310 222 R C -1.743 174.316 176.300 -0.400 0.000 1.414 222 R CA -0.116 55.861 56.100 -0.205 0.000 1.410 222 R CB -0.721 29.430 30.300 -0.248 0.000 1.459 222 R HN 0.382 nan 8.270 nan 0.000 0.663 223 F N -1.084 118.852 119.950 -0.023 0.000 2.593 223 F HA 0.489 5.040 4.527 0.041 0.000 0.320 223 F C 0.507 176.300 175.800 -0.011 0.000 1.060 223 F CA -0.703 57.290 58.000 -0.012 0.000 0.940 223 F CB 2.222 41.218 39.000 -0.005 0.000 1.268 223 F HN 0.048 nan 8.300 nan 0.000 0.475 224 T N -1.591 113.092 114.554 0.215 0.000 2.856 224 T HA 0.701 5.077 4.350 0.042 0.000 0.283 224 T C -0.669 174.103 174.700 0.121 0.000 1.008 224 T CA -0.697 61.473 62.100 0.118 0.000 0.997 224 T CB 1.780 70.689 68.868 0.068 0.000 0.992 224 T HN 0.720 nan 8.240 nan 0.000 0.454 225 T N 1.290 115.895 114.554 0.084 0.000 2.923 225 T HA 0.605 4.980 4.350 0.042 0.000 0.311 225 T C -0.362 174.378 174.700 0.067 0.000 1.183 225 T CA -0.489 61.665 62.100 0.090 0.000 1.020 225 T CB 1.643 70.589 68.868 0.130 0.000 1.165 225 T HN 0.872 nan 8.240 nan 0.000 0.482 226 T N 4.064 118.666 114.554 0.080 0.000 2.847 226 T HA 0.399 4.774 4.350 0.042 0.000 0.279 226 T C 1.918 176.680 174.700 0.103 0.000 0.984 226 T CA -0.818 61.324 62.100 0.069 0.000 0.988 226 T CB 0.685 69.590 68.868 0.062 0.000 1.040 226 T HN 0.559 nan 8.240 nan 0.000 0.528 227 L N 0.686 121.960 121.223 0.085 0.000 2.042 227 L HA -0.184 4.181 4.340 0.042 0.000 0.210 227 L C 2.662 179.629 176.870 0.160 0.000 1.076 227 L CA 1.502 56.418 54.840 0.126 0.000 0.749 227 L CB -0.623 41.488 42.059 0.086 0.000 0.893 227 L HN 0.675 nan 8.230 nan 0.000 0.432 228 N N -0.309 118.456 118.700 0.108 0.000 2.025 228 N HA -0.205 4.560 4.740 0.042 0.000 0.194 228 N C 1.300 176.866 175.510 0.093 0.000 1.044 228 N CA 1.561 54.663 53.050 0.087 0.000 0.851 228 N CB -0.070 38.453 38.487 0.060 0.000 1.036 228 N HN 0.332 nan 8.380 nan 0.000 0.422 229 D N 0.121 120.581 120.400 0.100 0.000 2.219 229 D HA -0.107 4.558 4.640 0.042 0.000 0.205 229 D C 1.514 177.880 176.300 0.110 0.000 0.970 229 D CA 0.510 54.562 54.000 0.086 0.000 0.851 229 D CB -0.181 40.667 40.800 0.080 0.000 0.943 229 D HN 0.223 nan 8.370 nan 0.000 0.488 230 F N 1.675 121.634 119.950 0.015 0.000 2.234 230 F HA -0.009 4.544 4.527 0.043 0.000 0.296 230 F C 1.749 177.563 175.800 0.023 0.000 1.089 230 F CA 1.051 59.057 58.000 0.010 0.000 1.343 230 F CB -0.238 38.771 39.000 0.015 0.000 1.040 230 F HN -0.139 nan 8.300 nan 0.000 0.498 231 N N 0.226 118.974 118.700 0.079 0.000 2.381 231 N HA -0.122 4.643 4.740 0.042 0.000 0.182 231 N C 1.810 177.285 175.510 -0.059 0.000 1.025 231 N CA 0.916 53.969 53.050 0.005 0.000 0.888 231 N CB -0.096 38.452 38.487 0.101 0.000 0.965 231 N HN 0.313 nan 8.380 nan 0.000 0.438 232 L N 0.151 121.345 121.223 -0.049 0.000 2.093 232 L HA -0.104 4.262 4.340 0.042 0.000 0.208 232 L C 2.113 178.925 176.870 -0.096 0.000 1.085 232 L CA 0.718 55.526 54.840 -0.054 0.000 0.755 232 L CB -0.273 41.770 42.059 -0.027 0.000 0.904 232 L HN 0.051 nan 8.230 nan 0.000 0.435 233 V N -0.074 119.747 119.914 -0.154 0.000 2.358 233 V HA -0.241 3.904 4.120 0.042 0.000 0.246 233 V C 2.728 178.701 176.094 -0.201 0.000 1.047 233 V CA 1.677 63.880 62.300 -0.163 0.000 1.035 233 V CB -0.783 30.892 31.823 -0.246 0.000 0.658 233 V HN 0.460 nan 8.190 nan 0.000 0.452 234 A N -0.596 121.991 122.820 -0.388 0.000 1.902 234 A HA -0.238 4.108 4.320 0.042 0.000 0.217 234 A C 2.235 179.800 177.584 -0.031 0.000 1.181 234 A CA 2.195 54.077 52.037 -0.259 0.000 0.623 234 A CB -0.475 18.376 19.000 -0.248 0.000 0.818 234 A HN 0.491 nan 8.150 nan 0.000 0.443 235 M N -1.152 118.420 119.600 -0.048 0.000 2.254 235 M HA -0.098 4.407 4.480 0.042 0.000 0.265 235 M C 2.216 178.485 176.300 -0.052 0.000 1.066 235 M CA 1.669 56.957 55.300 -0.021 0.000 1.123 235 M CB -0.174 32.412 32.600 -0.024 0.000 1.388 235 M HN 0.493 nan 8.290 nan 0.000 0.425 236 K N 0.120 120.456 120.400 -0.106 0.000 2.057 236 K HA -0.150 4.196 4.320 0.042 0.000 0.206 236 K C 0.695 177.099 176.600 -0.327 0.000 1.050 236 K CA 1.432 57.571 56.287 -0.246 0.000 0.935 236 K CB 0.075 32.367 32.500 -0.346 0.000 0.715 236 K HN 0.293 nan 8.250 nan 0.000 0.439 237 Y N 0.741 121.008 120.300 -0.054 0.000 2.583 237 Y HA 0.154 4.729 4.550 0.041 0.000 0.294 237 Y C 0.023 176.010 175.900 0.144 0.000 1.170 237 Y CA -0.381 57.721 58.100 0.003 0.000 1.265 237 Y CB 0.153 38.555 38.460 -0.097 0.000 1.119 237 Y HN 0.203 nan 8.280 nan 0.000 0.522 238 N N 0.329 119.137 118.700 0.180 0.000 2.725 238 N HA -0.277 4.489 4.740 0.042 0.000 0.251 238 N C -1.532 174.103 175.510 0.209 0.000 1.031 238 N CA 0.480 53.618 53.050 0.148 0.000 0.720 238 N CB -1.566 36.971 38.487 0.083 0.000 0.930 238 N HN 0.295 nan 8.380 nan 0.000 0.543 239 Y N 0.505 120.811 120.300 0.011 0.000 2.361 239 Y HA 0.358 4.932 4.550 0.041 0.000 0.332 239 Y C 1.028 176.937 175.900 0.015 0.000 1.101 239 Y CA -0.908 57.197 58.100 0.009 0.000 1.137 239 Y CB 0.945 39.401 38.460 -0.008 0.000 1.207 239 Y HN 0.070 nan 8.280 nan 0.000 0.463 240 E N 4.935 125.196 120.200 0.103 0.000 2.415 240 E HA 0.050 4.426 4.350 0.042 0.000 0.263 240 E C -2.319 174.377 176.600 0.160 0.000 0.995 240 E CA -1.577 54.879 56.400 0.094 0.000 0.915 240 E CB 0.186 29.909 29.700 0.038 0.000 0.951 240 E HN 0.281 nan 8.360 nan 0.000 0.449 241 P HA -0.094 nan 4.420 nan 0.000 0.262 241 P C -0.702 176.747 177.300 0.250 0.000 1.182 241 P CA 0.123 63.327 63.100 0.173 0.000 0.761 241 P CB 0.316 32.092 31.700 0.127 0.000 0.795 242 L N 4.836 126.245 121.223 0.310 0.000 2.290 242 L HA 0.337 4.702 4.340 0.042 0.000 0.284 242 L C 0.765 177.783 176.870 0.246 0.000 1.078 242 L CA 0.457 55.516 54.840 0.365 0.000 0.815 242 L CB 0.403 42.673 42.059 0.351 0.000 1.162 242 L HN 0.453 nan 8.230 nan 0.000 0.435 243 T N 0.756 115.422 114.554 0.187 0.000 2.892 243 T HA 0.265 4.640 4.350 0.042 0.000 0.280 243 T C 0.667 175.324 174.700 -0.072 0.000 1.004 243 T CA -0.501 61.576 62.100 -0.038 0.000 0.950 243 T CB 0.773 69.516 68.868 -0.210 0.000 1.309 243 T HN 0.510 nan 8.240 nan 0.000 0.592 244 Q N 0.040 119.785 119.800 -0.093 0.000 2.269 244 Q HA -0.008 4.358 4.340 0.042 0.000 0.201 244 Q C 1.698 177.641 176.000 -0.094 0.000 0.946 244 Q CA 1.290 57.055 55.803 -0.064 0.000 0.877 244 Q CB -0.575 28.139 28.738 -0.040 0.000 0.963 244 Q HN 0.737 nan 8.270 nan 0.000 0.472 245 D N -0.433 119.854 120.400 -0.188 0.000 2.149 245 D HA -0.169 4.497 4.640 0.042 0.000 0.198 245 D C 1.635 177.883 176.300 -0.087 0.000 0.990 245 D CA 1.167 55.069 54.000 -0.164 0.000 0.839 245 D CB -0.048 40.621 40.800 -0.218 0.000 0.948 245 D HN 0.338 nan 8.370 nan 0.000 0.460 246 H N -0.282 118.798 119.070 0.016 0.000 2.389 246 H HA 0.020 4.600 4.556 0.040 0.000 0.299 246 H C 2.297 177.612 175.328 -0.021 0.000 1.081 246 H CA 0.568 56.620 56.048 0.007 0.000 1.345 246 H CB -0.612 29.169 29.762 0.032 0.000 1.393 246 H HN 0.105 nan 8.280 nan 0.000 0.520 247 V N 1.399 121.359 119.914 0.075 0.000 2.427 247 V HA -0.179 3.967 4.120 0.042 0.000 0.248 247 V C 1.802 177.886 176.094 -0.017 0.000 1.051 247 V CA 1.810 64.120 62.300 0.016 0.000 1.048 247 V CB -0.308 31.517 31.823 0.003 0.000 0.666 247 V HN 0.282 nan 8.190 nan 0.000 0.456 248 D N 0.129 120.520 120.400 -0.016 0.000 2.178 248 D HA -0.091 4.574 4.640 0.042 0.000 0.202 248 D C 2.106 178.383 176.300 -0.038 0.000 0.974 248 D CA 0.920 54.904 54.000 -0.025 0.000 0.841 248 D CB -0.140 40.649 40.800 -0.019 0.000 0.953 248 D HN 0.265 nan 8.370 nan 0.000 0.478 249 I N 0.496 121.049 120.570 -0.029 0.000 2.179 249 I HA -0.180 4.015 4.170 0.042 0.000 0.242 249 I C 1.994 178.017 176.117 -0.156 0.000 1.088 249 I CA 0.843 62.096 61.300 -0.079 0.000 1.357 249 I CB -0.816 37.155 38.000 -0.048 0.000 1.051 249 I HN 0.064 nan 8.210 nan 0.000 0.409 250 L N 0.694 121.830 121.223 -0.146 0.000 2.675 250 L HA 0.042 4.407 4.340 0.042 0.000 0.239 250 L C 2.307 179.029 176.870 -0.246 0.000 1.151 250 L CA 0.064 54.755 54.840 -0.247 0.000 0.905 250 L CB -0.881 41.030 42.059 -0.247 0.000 1.057 250 L HN 0.211 nan 8.230 nan 0.000 0.435 251 G N 1.990 110.696 108.800 -0.157 0.000 2.587 251 G HA2 -0.225 3.760 3.960 0.042 0.000 0.217 251 G HA3 -0.225 3.760 3.960 0.042 0.000 0.217 251 G C -0.400 174.423 174.900 -0.129 0.000 1.240 251 G CA 0.849 45.879 45.100 -0.116 0.000 0.794 251 G HN 0.313 nan 8.290 nan 0.000 0.580 252 P HA -0.020 nan 4.420 nan 0.000 0.220 252 P C 2.052 179.268 177.300 -0.140 0.000 1.148 252 P CA 0.742 63.779 63.100 -0.106 0.000 0.803 252 P CB -0.076 31.572 31.700 -0.087 0.000 0.782 253 L N 0.358 121.437 121.223 -0.240 0.000 2.093 253 L HA -0.128 4.237 4.340 0.042 0.000 0.208 253 L C 2.806 179.462 176.870 -0.357 0.000 1.085 253 L CA 1.979 56.610 54.840 -0.348 0.000 0.755 253 L CB -0.836 40.871 42.059 -0.587 0.000 0.904 253 L HN 0.096 nan 8.230 nan 0.000 0.435 254 S N -0.589 114.906 115.700 -0.341 0.000 2.428 254 S HA -0.063 4.433 4.470 0.042 0.000 0.230 254 S C 2.068 176.673 174.600 0.007 0.000 1.014 254 S CA 0.629 58.789 58.200 -0.066 0.000 0.957 254 S CB -0.265 62.913 63.200 -0.038 0.000 0.784 254 S HN 0.326 nan 8.310 nan 0.000 0.499 255 A N 1.500 124.295 122.820 -0.040 0.000 1.897 255 A HA -0.041 4.304 4.320 0.042 0.000 0.215 255 A C 2.331 179.911 177.584 -0.006 0.000 1.181 255 A CA 1.377 53.402 52.037 -0.019 0.000 0.620 255 A CB -0.865 18.116 19.000 -0.032 0.000 0.821 255 A HN 0.617 nan 8.150 nan 0.000 0.443 256 Q N -0.276 119.518 119.800 -0.011 0.000 2.119 256 Q HA -0.161 4.204 4.340 0.042 0.000 0.201 256 Q C 2.112 178.127 176.000 0.025 0.000 0.972 256 Q CA 2.232 58.037 55.803 0.003 0.000 0.847 256 Q CB -0.192 28.544 28.738 -0.004 0.000 0.903 256 Q HN 0.791 nan 8.270 nan 0.000 0.433 257 T N -4.212 110.379 114.554 0.063 0.000 2.978 257 T HA 0.177 4.552 4.350 0.042 0.000 0.262 257 T C 1.499 176.225 174.700 0.044 0.000 1.063 257 T CA 0.922 63.070 62.100 0.079 0.000 1.140 257 T CB 0.109 69.090 68.868 0.189 0.000 0.886 257 T HN 0.521 nan 8.240 nan 0.000 0.470 258 G N 1.245 110.074 108.800 0.049 0.000 2.225 258 G HA2 -0.205 3.780 3.960 0.042 0.000 0.254 258 G HA3 -0.205 3.780 3.960 0.042 0.000 0.254 258 G C -0.029 174.887 174.900 0.027 0.000 0.988 258 G CA 0.002 45.116 45.100 0.024 0.000 0.625 258 G HN 0.614 nan 8.290 nan 0.000 0.527 259 I N 2.341 122.942 120.570 0.050 0.000 2.441 259 I HA 0.587 4.782 4.170 0.042 0.000 0.287 259 I C 1.108 177.275 176.117 0.083 0.000 1.049 259 I CA 0.230 61.545 61.300 0.025 0.000 1.381 259 I CB 1.415 39.380 38.000 -0.058 0.000 1.409 259 I HN 0.414 nan 8.210 nan 0.000 0.523 260 A N 5.648 128.491 122.820 0.038 0.000 2.445 260 A HA 0.269 4.614 4.320 0.042 0.000 0.242 260 A C 1.334 178.961 177.584 0.071 0.000 1.075 260 A CA -0.405 51.660 52.037 0.046 0.000 0.777 260 A CB 0.287 19.294 19.000 0.013 0.000 1.013 260 A HN 0.660 nan 8.150 nan 0.000 0.493 261 V N 2.218 122.181 119.914 0.082 0.000 2.295 261 V HA -0.220 3.926 4.120 0.042 0.000 0.246 261 V C 2.255 178.343 176.094 -0.011 0.000 1.049 261 V CA 2.067 64.424 62.300 0.094 0.000 1.024 261 V CB -1.046 30.805 31.823 0.048 0.000 0.648 261 V HN 0.793 nan 8.190 nan 0.000 0.447 262 L N 0.019 121.221 121.223 -0.036 0.000 2.201 262 L HA -0.109 4.256 4.340 0.042 0.000 0.212 262 L C 2.020 178.852 176.870 -0.064 0.000 1.105 262 L CA 1.659 56.453 54.840 -0.077 0.000 0.775 262 L CB -0.782 41.254 42.059 -0.040 0.000 0.913 262 L HN 0.317 nan 8.230 nan 0.000 0.440 263 D N -1.264 119.116 120.400 -0.033 0.000 2.323 263 D HA -0.065 4.601 4.640 0.042 0.000 0.209 263 D C 2.142 178.411 176.300 -0.051 0.000 0.973 263 D CA 0.522 54.508 54.000 -0.023 0.000 0.874 263 D CB 0.223 41.013 40.800 -0.018 0.000 0.930 263 D HN 0.220 nan 8.370 nan 0.000 0.521 264 M N 0.076 119.626 119.600 -0.083 0.000 2.334 264 M HA -0.053 4.452 4.480 0.042 0.000 0.266 264 M C 1.926 178.148 176.300 -0.130 0.000 1.082 264 M CA 0.466 55.685 55.300 -0.135 0.000 1.141 264 M CB -0.466 32.014 32.600 -0.200 0.000 1.380 264 M HN 0.055 nan 8.290 nan 0.000 0.440 265 C N -0.067 119.116 119.300 -0.196 0.000 2.457 265 C HA -0.004 4.481 4.460 0.042 0.000 0.278 265 C C 2.845 177.789 174.990 -0.078 0.000 1.309 265 C CA 0.948 59.748 59.018 -0.363 0.000 1.735 265 C CB -1.262 25.957 27.740 -0.869 0.000 1.992 265 C HN 0.635 nan 8.230 nan 0.000 0.493 266 A N 0.551 123.355 122.820 -0.028 0.000 1.972 266 A HA 0.079 4.424 4.320 0.042 0.000 0.219 266 A C 2.322 179.918 177.584 0.021 0.000 1.169 266 A CA 1.910 53.975 52.037 0.047 0.000 0.635 266 A CB -0.663 18.400 19.000 0.105 0.000 0.810 266 A HN 0.561 nan 8.150 nan 0.000 0.446 267 A N -0.509 122.311 122.820 0.001 0.000 1.898 267 A HA 0.009 4.354 4.320 0.042 0.000 0.216 267 A C 2.170 179.721 177.584 -0.055 0.000 1.181 267 A CA 1.362 53.392 52.037 -0.012 0.000 0.620 267 A CB -0.481 18.529 19.000 0.017 0.000 0.819 267 A HN 0.484 nan 8.150 nan 0.000 0.442 268 L N -0.640 120.564 121.223 -0.032 0.000 2.109 268 L HA -0.152 4.213 4.340 0.042 0.000 0.207 268 L C 2.615 179.452 176.870 -0.055 0.000 1.086 268 L CA 1.919 56.741 54.840 -0.029 0.000 0.760 268 L CB -0.347 41.769 42.059 0.096 0.000 0.910 268 L HN 0.537 nan 8.230 nan 0.000 0.437 269 K N -0.181 120.245 120.400 0.043 0.000 2.020 269 K HA -0.248 4.097 4.320 0.042 0.000 0.212 269 K C 1.871 178.365 176.600 -0.177 0.000 1.050 269 K CA 1.641 57.891 56.287 -0.061 0.000 0.929 269 K CB 0.001 32.515 32.500 0.024 0.000 0.714 269 K HN 0.222 nan 8.250 nan 0.000 0.443 270 E N 0.734 120.835 120.200 -0.165 0.000 2.208 270 E HA -0.109 4.266 4.350 0.042 0.000 0.193 270 E C 2.066 178.570 176.600 -0.160 0.000 0.988 270 E CA 0.583 56.875 56.400 -0.180 0.000 0.828 270 E CB -0.015 29.576 29.700 -0.181 0.000 0.763 270 E HN 0.395 nan 8.360 nan 0.000 0.478 271 L N 0.147 121.264 121.223 -0.176 0.000 2.201 271 L HA -0.128 4.237 4.340 0.042 0.000 0.212 271 L C 2.301 179.036 176.870 -0.225 0.000 1.105 271 L CA 0.655 55.388 54.840 -0.178 0.000 0.775 271 L CB -0.118 41.814 42.059 -0.211 0.000 0.913 271 L HN 0.120 nan 8.230 nan 0.000 0.440 272 L N -1.620 119.386 121.223 -0.362 0.000 2.168 272 L HA -0.087 4.278 4.340 0.042 0.000 0.203 272 L C 2.485 178.908 176.870 -0.745 0.000 1.078 272 L CA 0.686 55.129 54.840 -0.661 0.000 0.780 272 L CB -0.258 41.235 42.059 -0.943 0.000 0.939 272 L HN 0.232 nan 8.230 nan 0.000 0.451 273 Q N -0.204 119.333 119.800 -0.437 0.000 2.123 273 Q HA -0.020 4.345 4.340 0.042 0.000 0.199 273 Q C 0.570 176.524 176.000 -0.077 0.000 0.966 273 Q CA 0.649 56.349 55.803 -0.172 0.000 0.845 273 Q CB 0.136 28.823 28.738 -0.085 0.000 0.907 273 Q HN 0.538 nan 8.270 nan 0.000 0.439 274 N N -0.345 118.302 118.700 -0.088 0.000 2.413 274 N HA 0.202 4.967 4.740 0.042 0.000 0.266 274 N C 0.109 175.610 175.510 -0.015 0.000 1.238 274 N CA -0.169 52.867 53.050 -0.023 0.000 0.972 274 N CB 0.853 39.345 38.487 0.008 0.000 1.210 274 N HN 0.061 nan 8.380 nan 0.000 0.547 275 G N -0.205 108.615 108.800 0.033 0.000 2.514 275 G HA2 0.184 4.170 3.960 0.042 0.000 0.245 275 G HA3 0.184 4.170 3.960 0.042 0.000 0.245 275 G C 0.317 175.275 174.900 0.097 0.000 1.488 275 G CA -0.034 45.096 45.100 0.049 0.000 1.063 275 G HN 0.486 nan 8.290 nan 0.000 0.557 276 M N -0.097 119.576 119.600 0.122 0.000 2.327 276 M HA 0.174 4.679 4.480 0.042 0.000 0.365 276 M C 0.447 176.828 176.300 0.135 0.000 0.992 276 M CA -0.082 55.347 55.300 0.214 0.000 0.985 276 M CB 0.327 33.055 32.600 0.214 0.000 1.673 276 M HN 0.568 nan 8.290 nan 0.000 0.586 277 N N 0.628 119.373 118.700 0.074 0.000 2.732 277 N HA -0.206 4.559 4.740 0.042 0.000 0.250 277 N C 0.820 176.317 175.510 -0.022 0.000 1.097 277 N CA 1.355 54.413 53.050 0.014 0.000 0.812 277 N CB -1.949 36.530 38.487 -0.014 0.000 1.148 277 N HN 0.734 nan 8.380 nan 0.000 0.572 278 G N -0.694 108.106 108.800 0.001 0.000 2.155 278 G HA2 -0.388 3.598 3.960 0.042 0.000 0.257 278 G HA3 -0.388 3.598 3.960 0.042 0.000 0.257 278 G C 0.387 175.256 174.900 -0.051 0.000 0.983 278 G CA 0.741 45.835 45.100 -0.010 0.000 0.676 278 G HN 0.471 nan 8.290 nan 0.000 0.528 279 R N 0.194 120.628 120.500 -0.109 0.000 2.747 279 R HA 0.548 4.913 4.340 0.042 0.000 0.278 279 R C 0.619 176.886 176.300 -0.055 0.000 1.153 279 R CA 0.805 56.754 56.100 -0.251 0.000 1.206 279 R CB -0.128 29.726 30.300 -0.742 0.000 1.161 279 R HN 0.585 nan 8.270 nan 0.000 0.589 280 T N -1.814 112.709 114.554 -0.051 0.000 2.848 280 T HA 0.641 5.016 4.350 0.042 0.000 0.285 280 T C 0.172 175.051 174.700 0.300 0.000 0.995 280 T CA -0.759 61.417 62.100 0.127 0.000 0.970 280 T CB 1.093 70.005 68.868 0.075 0.000 0.976 280 T HN 0.367 nan 8.240 nan 0.000 0.441 281 I N 3.543 124.307 120.570 0.324 0.000 2.411 281 I HA 0.329 4.524 4.170 0.042 0.000 0.284 281 I C 0.193 176.381 176.117 0.118 0.000 1.012 281 I CA -1.013 60.418 61.300 0.218 0.000 1.119 281 I CB 1.293 39.284 38.000 -0.016 0.000 1.261 281 I HN 0.736 nan 8.210 nan 0.000 0.448 282 L N 6.714 127.966 121.223 0.048 0.000 3.660 282 L HA -0.258 4.107 4.340 0.042 0.000 0.440 282 L C 1.144 178.143 176.870 0.214 0.000 1.262 282 L CA 0.746 55.637 54.840 0.085 0.000 0.837 282 L CB -1.467 40.569 42.059 -0.038 0.000 1.689 282 L HN 1.145 nan 8.230 nan 0.000 0.890 283 G N -0.303 108.602 108.800 0.175 0.000 2.305 283 G HA2 -0.278 3.707 3.960 0.042 0.000 0.287 283 G HA3 -0.278 3.707 3.960 0.042 0.000 0.287 283 G C 0.125 175.142 174.900 0.195 0.000 1.036 283 G CA 0.765 45.962 45.100 0.162 0.000 0.887 283 G HN 0.683 nan 8.290 nan 0.000 0.505 284 S N -1.994 113.855 115.700 0.248 0.000 2.540 284 S HA 0.709 5.205 4.470 0.042 0.000 0.275 284 S C 1.071 175.813 174.600 0.237 0.000 1.123 284 S CA 0.457 58.809 58.200 0.252 0.000 0.907 284 S CB 1.472 64.883 63.200 0.352 0.000 1.081 284 S HN 0.481 nan 8.310 nan 0.000 0.476 285 T N 2.914 117.563 114.554 0.159 0.000 3.037 285 T HA 0.334 4.709 4.350 0.042 0.000 0.251 285 T C 0.428 175.205 174.700 0.127 0.000 1.079 285 T CA 0.200 62.383 62.100 0.139 0.000 1.067 285 T CB 0.028 68.949 68.868 0.088 0.000 0.948 285 T HN 0.427 nan 8.240 nan 0.000 0.496 286 I N 2.089 122.713 120.570 0.090 0.000 2.412 286 I HA 0.378 4.573 4.170 0.042 0.000 0.296 286 I C -0.144 175.945 176.117 -0.046 0.000 0.987 286 I CA -1.494 59.821 61.300 0.026 0.000 1.180 286 I CB 1.692 39.679 38.000 -0.022 0.000 1.340 286 I HN 0.115 nan 8.210 nan 0.000 0.455 287 L N 6.102 127.305 121.223 -0.034 0.000 2.462 287 L HA 0.070 4.435 4.340 0.042 0.000 0.272 287 L C 0.656 177.255 176.870 -0.452 0.000 1.166 287 L CA 0.031 54.794 54.840 -0.128 0.000 0.880 287 L CB -0.011 42.109 42.059 0.101 0.000 1.142 287 L HN 0.428 nan 8.230 nan 0.000 0.473 288 E N 3.342 122.864 120.200 -1.130 0.000 2.231 288 E HA 0.138 4.513 4.350 0.042 0.000 0.277 288 E C -0.349 175.952 176.600 -0.497 0.000 0.999 288 E CA -0.270 55.590 56.400 -0.899 0.000 0.827 288 E CB 1.745 30.692 29.700 -1.255 0.000 1.101 288 E HN 0.570 nan 8.360 nan 0.000 0.393 289 D N 0.796 120.998 120.400 -0.330 0.000 2.563 289 D HA -0.029 4.636 4.640 0.042 0.000 0.237 289 D C 0.757 176.921 176.300 -0.226 0.000 1.282 289 D CA -0.151 53.728 54.000 -0.203 0.000 0.816 289 D CB 0.055 40.726 40.800 -0.215 0.000 1.066 289 D HN 0.497 nan 8.370 nan 0.000 0.501 290 E N -0.192 119.777 120.200 -0.385 0.000 2.216 290 E HA 0.001 4.377 4.350 0.042 0.000 0.192 290 E C -0.403 175.878 176.600 -0.532 0.000 0.988 290 E CA 0.413 56.467 56.400 -0.577 0.000 0.834 290 E CB 0.217 29.360 29.700 -0.929 0.000 0.772 290 E HN 0.147 nan 8.360 nan 0.000 0.479 291 F N 1.128 121.105 119.950 0.044 0.000 2.427 291 F HA 0.201 4.751 4.527 0.039 0.000 0.346 291 F C 0.684 176.557 175.800 0.122 0.000 1.120 291 F CA -1.078 57.012 58.000 0.150 0.000 1.033 291 F CB 1.432 40.632 39.000 0.333 0.000 1.126 291 F HN -0.219 nan 8.300 nan 0.000 0.462 292 T N 0.205 114.924 114.554 0.276 0.000 2.828 292 T HA 0.188 4.564 4.350 0.042 0.000 0.290 292 T C -1.620 173.190 174.700 0.183 0.000 1.019 292 T CA -1.737 60.489 62.100 0.210 0.000 1.031 292 T CB 1.294 70.322 68.868 0.266 0.000 1.001 292 T HN 0.361 nan 8.240 nan 0.000 0.531 293 P HA -0.110 nan 4.420 nan 0.000 0.218 293 P C 1.135 178.320 177.300 -0.191 0.000 1.146 293 P CA 1.241 64.252 63.100 -0.149 0.000 0.813 293 P CB -0.214 31.266 31.700 -0.366 0.000 0.778 294 F N 0.716 120.699 119.950 0.055 0.000 2.407 294 F HA -0.057 4.469 4.527 -0.001 0.000 0.299 294 F C 1.859 177.694 175.800 0.059 0.000 1.097 294 F CA 1.056 59.078 58.000 0.036 0.000 1.422 294 F CB -0.999 38.006 39.000 0.008 0.000 1.067 294 F HN -0.096 nan 8.300 nan 0.000 0.539 295 D N -0.325 120.238 120.400 0.271 0.000 2.317 295 D HA -0.045 4.620 4.640 0.042 0.000 0.211 295 D C 2.231 178.677 176.300 0.244 0.000 0.966 295 D CA 0.773 54.925 54.000 0.254 0.000 0.876 295 D CB -0.234 40.788 40.800 0.370 0.000 0.927 295 D HN 0.168 nan 8.370 nan 0.000 0.519 296 V N 0.425 120.467 119.914 0.213 0.000 3.235 296 V HA -0.050 4.095 4.120 0.042 0.000 0.259 296 V C 2.048 178.202 176.094 0.101 0.000 1.133 296 V CA 0.412 62.823 62.300 0.186 0.000 1.128 296 V CB 0.020 31.915 31.823 0.121 0.000 0.757 296 V HN 0.012 nan 8.190 nan 0.000 0.469 297 V N 1.234 121.193 119.914 0.074 0.000 3.546 297 V HA -0.020 4.125 4.120 0.042 0.000 0.272 297 V C 1.521 177.653 176.094 0.064 0.000 1.228 297 V CA 1.089 63.421 62.300 0.053 0.000 1.184 297 V CB -1.336 30.526 31.823 0.064 0.000 0.886 297 V HN 0.568 nan 8.190 nan 0.000 0.508 298 R N 0.213 120.759 120.500 0.077 0.000 2.700 298 R HA 0.308 4.673 4.340 0.042 0.000 0.377 298 R C -0.157 176.177 176.300 0.056 0.000 1.130 298 R CA -0.344 55.788 56.100 0.054 0.000 1.055 298 R CB 0.445 30.766 30.300 0.036 0.000 1.387 298 R HN 0.418 nan 8.270 nan 0.000 0.580 299 Q N 0.000 119.841 119.800 0.068 0.000 2.315 299 Q HA 0.000 4.365 4.340 0.042 0.000 0.214 299 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 299 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 299 Q HN 0.000 nan 8.270 nan 0.000 0.481