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 2we1_1_A DATA FIRST_RESID 4 DATA SEQUENCE cPHIRYAFQN DKLLLQQASV GRLTLVNKTT ILLRPMKTTT VDLGLYARPP DATA SEQUENCE EGHGLMLWGS TSRPVTSHVG IIDPGYTGEL RLILQNQRRY NSTLRPSELK DATA SEQUENCE IHLAAFRYAT PQMXXXXGPI NXXXXPGNVG LDVSLPKDLA LFPHQTVSVT DATA SEQUENCE LTVPPPSIPH HRPTIFGRSG LAMQGILVKP CRWRRGGVDV SLTNFSDQTV DATA SEQUENCE FLNKYRRFCQ LVYLHKHHLT SFYSPHSDAG VLGPRSLFRW AScTFEEVPS DATA SEQUENCE LAM 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.066 174.090 -0.040 0.000 1.270 4 c CA 0.000 56.316 56.329 -0.021 0.000 1.963 4 c CB 0.000 42.482 42.510 -0.047 0.000 2.134 5 P HA 0.353 nan 4.420 nan 0.000 0.276 5 P C -0.434 176.861 177.300 -0.009 0.000 1.261 5 P CA -0.064 62.998 63.100 -0.064 0.000 0.800 5 P CB 0.305 31.951 31.700 -0.089 0.000 1.066 6 H N -0.480 118.540 119.070 -0.084 0.000 3.038 6 H HA 0.068 4.528 4.556 -0.160 0.000 0.338 6 H C 0.131 175.368 175.328 -0.151 0.000 1.041 6 H CA -0.295 55.696 56.048 -0.095 0.000 1.394 6 H CB 0.040 29.786 29.762 -0.026 0.000 1.357 6 H HN 0.225 nan 8.280 nan 0.000 0.600 7 I N 3.828 124.309 120.570 -0.148 0.000 2.312 7 I HA 0.140 4.216 4.170 -0.158 0.000 0.291 7 I C 0.360 176.471 176.117 -0.009 0.000 1.031 7 I CA -0.075 61.084 61.300 -0.236 0.000 1.293 7 I CB 0.616 38.162 38.000 -0.756 0.000 1.403 7 I HN 0.398 nan 8.210 nan 0.000 0.484 8 R N 6.214 126.779 120.500 0.108 0.000 2.357 8 R HA 0.524 4.769 4.340 -0.158 0.000 0.296 8 R C -1.094 175.396 176.300 0.317 0.000 1.052 8 R CA -0.359 55.857 56.100 0.193 0.000 0.988 8 R CB 1.094 31.466 30.300 0.120 0.000 1.025 8 R HN 0.606 nan 8.270 nan 0.000 0.469 9 Y N -1.051 119.355 120.300 0.176 0.000 2.638 9 Y HA 0.765 5.220 4.550 -0.158 0.000 0.335 9 Y C -1.866 174.158 175.900 0.207 0.000 1.155 9 Y CA -1.315 56.924 58.100 0.232 0.000 1.046 9 Y CB 1.397 40.059 38.460 0.335 0.000 1.303 9 Y HN 0.622 nan 8.280 nan 0.000 0.460 10 A N 2.599 125.514 122.820 0.158 0.000 2.475 10 A HA 0.817 5.042 4.320 -0.158 0.000 0.301 10 A C -2.428 175.407 177.584 0.417 0.000 1.059 10 A CA -0.617 51.458 52.037 0.064 0.000 0.710 10 A CB 1.553 20.580 19.000 0.046 0.000 1.288 10 A HN 1.049 nan 8.150 nan 0.000 0.408 11 F N 1.317 121.352 119.950 0.141 0.000 2.588 11 F HA 0.686 5.118 4.527 -0.159 0.000 0.318 11 F C -0.882 174.984 175.800 0.111 0.000 1.155 11 F CA -0.292 57.824 58.000 0.193 0.000 0.967 11 F CB 2.316 41.465 39.000 0.248 0.000 1.236 11 F HN 0.579 nan 8.300 nan 0.000 0.455 12 Q N 5.354 124.775 119.800 -0.631 0.000 2.526 12 Q HA 0.396 4.641 4.340 -0.158 0.000 0.238 12 Q C -2.249 173.393 176.000 -0.597 0.000 0.866 12 Q CA -0.281 55.170 55.803 -0.587 0.000 0.801 12 Q CB 0.996 29.612 28.738 -0.203 0.000 1.380 12 Q HN 0.642 nan 8.270 nan 0.000 0.446 13 N N 2.871 121.113 118.700 -0.763 0.000 2.905 13 N HA 0.085 4.730 4.740 -0.158 0.000 0.255 13 N C -0.668 174.718 175.510 -0.207 0.000 1.199 13 N CA -0.181 52.662 53.050 -0.346 0.000 0.911 13 N CB 1.162 39.543 38.487 -0.176 0.000 1.550 13 N HN 0.634 nan 8.380 nan 0.000 0.599 14 D N 2.467 122.798 120.400 -0.116 0.000 2.350 14 D HA -0.082 4.463 4.640 -0.158 0.000 0.216 14 D C 0.465 176.760 176.300 -0.008 0.000 0.968 14 D CA 1.048 55.015 54.000 -0.055 0.000 0.894 14 D CB 0.277 41.050 40.800 -0.045 0.000 0.909 14 D HN 0.540 nan 8.370 nan 0.000 0.520 15 K N -0.317 120.084 120.400 0.002 0.000 2.426 15 K HA 0.218 4.444 4.320 -0.158 0.000 0.193 15 K C 0.399 177.029 176.600 0.049 0.000 1.028 15 K CA 0.143 56.442 56.287 0.020 0.000 1.047 15 K CB 0.758 33.264 32.500 0.011 0.000 0.821 15 K HN 0.205 nan 8.250 nan 0.000 0.513 16 L N 1.306 122.596 121.223 0.112 0.000 2.370 16 L HA 0.413 4.659 4.340 -0.158 0.000 0.266 16 L C -0.956 176.052 176.870 0.230 0.000 1.002 16 L CA -1.294 53.642 54.840 0.160 0.000 0.818 16 L CB 1.760 43.964 42.059 0.241 0.000 1.325 16 L HN -0.114 nan 8.230 nan 0.000 0.418 17 L N 2.974 124.254 121.223 0.096 0.000 2.295 17 L HA 0.435 4.680 4.340 -0.158 0.000 0.285 17 L C -0.569 176.267 176.870 -0.057 0.000 1.035 17 L CA -0.385 54.498 54.840 0.070 0.000 0.806 17 L CB 1.453 43.517 42.059 0.009 0.000 1.214 17 L HN 0.456 nan 8.230 nan 0.000 0.426 18 L N 4.615 125.805 121.223 -0.055 0.000 2.485 18 L HA 0.146 4.391 4.340 -0.158 0.000 0.279 18 L C 1.239 178.018 176.870 -0.152 0.000 1.124 18 L CA 0.855 55.545 54.840 -0.251 0.000 0.888 18 L CB 0.399 42.333 42.059 -0.208 0.000 1.217 18 L HN 0.968 nan 8.230 nan 0.000 0.464 19 Q N 4.032 123.718 119.800 -0.190 0.000 2.020 19 Q HA -0.045 4.200 4.340 -0.158 0.000 0.198 19 Q C -0.333 175.592 176.000 -0.125 0.000 0.974 19 Q CA 1.620 57.343 55.803 -0.133 0.000 0.829 19 Q CB 0.291 28.946 28.738 -0.138 0.000 0.894 19 Q HN 0.818 nan 8.270 nan 0.000 0.433 20 Q N -2.139 117.553 119.800 -0.179 0.000 2.647 20 Q HA 0.603 4.848 4.340 -0.158 0.000 0.283 20 Q C -2.002 173.845 176.000 -0.255 0.000 0.943 20 Q CA -0.561 55.146 55.803 -0.160 0.000 0.813 20 Q CB 1.182 29.859 28.738 -0.100 0.000 1.477 20 Q HN 0.121 nan 8.270 nan 0.000 0.393 21 A N 1.451 124.134 122.820 -0.228 0.000 2.431 21 A HA 0.717 4.943 4.320 -0.158 0.000 0.318 21 A C -1.064 176.459 177.584 -0.101 0.000 1.330 21 A CA -0.421 51.422 52.037 -0.324 0.000 0.804 21 A CB 0.964 19.705 19.000 -0.432 0.000 1.135 21 A HN 0.505 nan 8.150 nan 0.000 0.483 22 S N 0.562 116.228 115.700 -0.057 0.000 2.547 22 S HA 0.493 4.868 4.470 -0.158 0.000 0.281 22 S C 0.509 175.190 174.600 0.135 0.000 1.118 22 S CA 0.020 58.243 58.200 0.039 0.000 0.947 22 S CB 1.724 64.929 63.200 0.008 0.000 1.053 22 S HN 2.004 nan 8.310 nan 0.000 0.482 23 V N 0.093 120.118 119.914 0.186 0.000 4.766 23 V HA -0.188 3.837 4.120 -0.158 0.000 0.260 23 V C 0.877 177.260 176.094 0.482 0.000 0.542 23 V CA 1.621 64.100 62.300 0.299 0.000 0.766 23 V CB -2.465 29.503 31.823 0.241 0.000 0.697 23 V HN 2.303 nan 8.190 nan 0.000 1.171 24 G N -0.697 108.335 108.800 0.388 0.000 2.157 24 G HA2 -0.299 3.567 3.960 -0.158 0.000 0.248 24 G HA3 -0.299 3.567 3.960 -0.158 0.000 0.248 24 G C 0.171 175.266 174.900 0.325 0.000 0.979 24 G CA 0.752 46.106 45.100 0.424 0.000 0.650 24 G HN 1.656 nan 8.290 nan 0.000 0.529 25 R N -0.120 120.433 120.500 0.088 0.000 2.480 25 R HA 0.716 4.961 4.340 -0.158 0.000 0.306 25 R C -0.554 175.502 176.300 -0.406 0.000 0.958 25 R CA -0.945 54.969 56.100 -0.309 0.000 0.861 25 R CB 0.985 30.733 30.300 -0.919 0.000 1.171 25 R HN 0.277 nan 8.270 nan 0.000 0.445 26 L N 3.629 124.415 121.223 -0.729 0.000 2.307 26 L HA 0.523 4.768 4.340 -0.158 0.000 0.282 26 L C -1.137 175.372 176.870 -0.601 0.000 1.051 26 L CA -0.143 54.135 54.840 -0.935 0.000 0.804 26 L CB 1.913 43.025 42.059 -1.579 0.000 1.197 26 L HN 0.692 nan 8.230 nan 0.000 0.431 27 T N 5.992 120.252 114.554 -0.490 0.000 2.841 27 T HA 0.519 4.775 4.350 -0.158 0.000 0.285 27 T C -0.429 174.007 174.700 -0.441 0.000 0.991 27 T CA -0.406 61.444 62.100 -0.416 0.000 0.966 27 T CB 1.222 69.959 68.868 -0.219 0.000 0.962 27 T HN 0.393 nan 8.240 nan 0.000 0.438 28 L N 3.131 124.066 121.223 -0.480 0.000 2.334 28 L HA 0.923 5.168 4.340 -0.158 0.000 0.272 28 L C -0.062 176.622 176.870 -0.309 0.000 1.020 28 L CA -1.367 53.228 54.840 -0.408 0.000 0.812 28 L CB 1.658 43.455 42.059 -0.437 0.000 1.264 28 L HN 0.443 nan 8.230 nan 0.000 0.439 29 V N -1.474 118.320 119.914 -0.200 0.000 2.962 29 V HA 0.530 4.555 4.120 -0.158 0.000 0.313 29 V C -0.730 175.314 176.094 -0.083 0.000 1.099 29 V CA -0.980 61.231 62.300 -0.148 0.000 0.971 29 V CB 1.885 33.637 31.823 -0.118 0.000 1.028 29 V HN 0.875 nan 8.190 nan 0.000 0.430 30 N N 1.752 120.411 118.700 -0.070 0.000 2.488 30 N HA 0.259 4.904 4.740 -0.158 0.000 0.274 30 N C 0.020 175.518 175.510 -0.020 0.000 1.111 30 N CA -0.381 52.648 53.050 -0.035 0.000 0.974 30 N CB 1.932 40.397 38.487 -0.036 0.000 1.089 30 N HN 0.853 nan 8.380 nan 0.000 0.465 31 K N 0.064 120.462 120.400 -0.003 0.000 2.323 31 K HA 0.022 4.248 4.320 -0.158 0.000 0.197 31 K C 0.443 177.042 176.600 -0.001 0.000 1.043 31 K CA 0.590 56.878 56.287 0.001 0.000 0.997 31 K CB 0.265 32.772 32.500 0.012 0.000 0.807 31 K HN 0.838 nan 8.250 nan 0.000 0.497 32 T N -1.626 112.927 114.554 -0.002 0.000 2.932 32 T HA 0.272 4.528 4.350 -0.158 0.000 0.289 32 T C 0.051 174.748 174.700 -0.004 0.000 1.039 32 T CA -0.817 61.282 62.100 -0.002 0.000 1.024 32 T CB 1.936 70.804 68.868 0.000 0.000 1.090 32 T HN -0.231 nan 8.240 nan 0.000 0.496 33 T N 2.247 116.800 114.554 -0.003 0.000 2.870 33 T HA 0.373 4.628 4.350 -0.158 0.000 0.300 33 T C 0.065 174.763 174.700 -0.002 0.000 0.989 33 T CA -0.094 62.005 62.100 -0.003 0.000 1.139 33 T CB -0.278 68.590 68.868 -0.000 0.000 0.920 33 T HN 0.484 nan 8.240 nan 0.000 0.537 34 I N 3.933 124.501 120.570 -0.004 0.000 2.339 34 I HA 0.314 4.389 4.170 -0.158 0.000 0.290 34 I C -0.337 175.780 176.117 0.000 0.000 0.994 34 I CA -0.893 60.404 61.300 -0.004 0.000 1.191 34 I CB 1.415 39.408 38.000 -0.011 0.000 1.343 34 I HN 0.369 nan 8.210 nan 0.000 0.458 35 L N 8.423 129.648 121.223 0.004 0.000 2.276 35 L HA 0.472 4.718 4.340 -0.158 0.000 0.286 35 L C -1.087 175.789 176.870 0.011 0.000 1.061 35 L CA -0.012 54.835 54.840 0.011 0.000 0.807 35 L CB 0.886 42.953 42.059 0.013 0.000 1.177 35 L HN 0.401 nan 8.230 nan 0.000 0.429 36 L N 5.896 127.129 121.223 0.017 0.000 2.294 36 L HA 0.522 4.767 4.340 -0.158 0.000 0.283 36 L C 0.277 177.168 176.870 0.036 0.000 1.015 36 L CA -0.218 54.634 54.840 0.019 0.000 0.831 36 L CB 1.141 43.206 42.059 0.010 0.000 1.217 36 L HN 0.566 nan 8.230 nan 0.000 0.420 37 R N 4.094 124.614 120.500 0.034 0.000 2.679 37 R HA 0.218 4.463 4.340 -0.158 0.000 0.268 37 R C -2.137 174.196 176.300 0.056 0.000 1.044 37 R CA -1.254 54.872 56.100 0.044 0.000 1.105 37 R CB 0.018 30.339 30.300 0.035 0.000 0.989 37 R HN 0.352 nan 8.270 nan 0.000 0.447 38 P HA 0.009 nan 4.420 nan 0.000 0.277 38 P C -0.186 177.149 177.300 0.059 0.000 1.240 38 P CA -0.090 63.050 63.100 0.066 0.000 0.798 38 P CB 0.850 32.565 31.700 0.024 0.000 0.979 39 M N -2.639 117.027 119.600 0.111 0.000 2.908 39 M HA -0.192 4.193 4.480 -0.158 0.000 0.191 39 M C -0.417 175.939 176.300 0.094 0.000 0.619 39 M CA 1.437 56.797 55.300 0.101 0.000 0.709 39 M CB -2.726 29.873 32.600 -0.002 0.000 2.554 39 M HN 0.513 nan 8.290 nan 0.000 0.356 40 K N -0.419 120.034 120.400 0.087 0.000 2.477 40 K HA 0.617 4.843 4.320 -0.158 0.000 0.255 40 K C -0.084 176.541 176.600 0.042 0.000 0.952 40 K CA -0.639 55.681 56.287 0.056 0.000 0.826 40 K CB 1.950 34.472 32.500 0.037 0.000 1.331 40 K HN -0.031 nan 8.250 nan 0.000 0.437 41 T N 1.599 116.169 114.554 0.025 0.000 2.884 41 T HA 0.158 4.414 4.350 -0.158 0.000 0.298 41 T C -0.214 174.483 174.700 -0.004 0.000 0.998 41 T CA 0.039 62.140 62.100 0.001 0.000 1.124 41 T CB 0.635 69.502 68.868 -0.003 0.000 0.931 41 T HN 0.361 nan 8.240 nan 0.000 0.531 42 T N 3.368 117.911 114.554 -0.019 0.000 2.779 42 T HA 0.553 4.808 4.350 -0.158 0.000 0.280 42 T C 0.355 175.044 174.700 -0.018 0.000 0.987 42 T CA -0.838 61.253 62.100 -0.015 0.000 0.966 42 T CB 0.980 69.838 68.868 -0.016 0.000 0.933 42 T HN 0.753 nan 8.240 nan 0.000 0.442 43 T N -0.016 114.532 114.554 -0.010 0.000 2.855 43 T HA 0.695 4.950 4.350 -0.158 0.000 0.281 43 T C -0.435 174.261 174.700 -0.007 0.000 1.007 43 T CA -0.772 61.323 62.100 -0.009 0.000 1.009 43 T CB 1.181 70.046 68.868 -0.004 0.000 0.983 43 T HN 0.256 nan 8.240 nan 0.000 0.455 44 V N 3.196 123.105 119.914 -0.009 0.000 2.334 44 V HA 0.302 4.327 4.120 -0.158 0.000 0.281 44 V C -0.391 175.701 176.094 -0.003 0.000 1.016 44 V CA -0.931 61.364 62.300 -0.008 0.000 0.832 44 V CB 1.217 33.030 31.823 -0.017 0.000 0.999 44 V HN 0.924 nan 8.190 nan 0.000 0.439 45 D N 5.195 125.596 120.400 0.003 0.000 2.338 45 D HA 0.201 4.746 4.640 -0.158 0.000 0.255 45 D C 0.953 177.259 176.300 0.010 0.000 1.237 45 D CA 0.021 54.022 54.000 0.003 0.000 0.883 45 D CB 1.989 42.795 40.800 0.009 0.000 1.087 45 D HN 0.391 nan 8.370 nan 0.000 0.485 46 L N 1.315 122.539 121.223 0.003 0.000 2.341 46 L HA 0.070 4.315 4.340 -0.158 0.000 0.214 46 L C 1.741 178.682 176.870 0.118 0.000 1.115 46 L CA 0.321 55.192 54.840 0.053 0.000 0.820 46 L CB -0.148 41.926 42.059 0.025 0.000 0.944 46 L HN 0.622 nan 8.230 nan 0.000 0.452 47 G N 1.293 110.109 108.800 0.027 0.000 2.198 47 G HA2 -0.300 3.565 3.960 -0.158 0.000 0.260 47 G HA3 -0.300 3.565 3.960 -0.158 0.000 0.260 47 G C -0.293 174.706 174.900 0.165 0.000 1.025 47 G CA 0.407 45.546 45.100 0.065 0.000 0.769 47 G HN 0.200 nan 8.290 nan 0.000 0.507 48 L N 0.058 121.290 121.223 0.014 0.000 2.346 48 L HA 0.878 5.123 4.340 -0.158 0.000 0.276 48 L C -0.878 175.865 176.870 -0.212 0.000 1.006 48 L CA -1.803 53.127 54.840 0.149 0.000 0.817 48 L CB 1.218 43.370 42.059 0.155 0.000 1.272 48 L HN 0.114 nan 8.230 nan 0.000 0.421 49 Y N 3.699 124.142 120.300 0.238 0.000 2.442 49 Y HA 0.858 5.316 4.550 -0.152 0.000 0.344 49 Y C -0.040 176.008 175.900 0.248 0.000 0.976 49 Y CA -0.548 57.672 58.100 0.200 0.000 1.040 49 Y CB 2.197 40.732 38.460 0.125 0.000 1.228 49 Y HN 0.786 nan 8.280 nan 0.000 0.451 50 A N 2.968 125.998 122.820 0.350 0.000 2.594 50 A HA 0.899 5.124 4.320 -0.158 0.000 0.295 50 A C -1.443 176.276 177.584 0.226 0.000 1.071 50 A CA -1.123 51.101 52.037 0.311 0.000 0.685 50 A CB 1.774 20.960 19.000 0.310 0.000 1.285 50 A HN 0.738 nan 8.150 nan 0.000 0.405 51 R N 1.859 122.462 120.500 0.172 0.000 2.483 51 R HA 0.478 4.724 4.340 -0.158 0.000 0.303 51 R C -3.035 173.300 176.300 0.059 0.000 0.987 51 R CA -1.661 54.509 56.100 0.116 0.000 0.881 51 R CB 2.591 32.953 30.300 0.103 0.000 1.177 51 R HN 0.554 nan 8.270 nan 0.000 0.451 52 P HA 0.187 nan 4.420 nan 0.000 0.278 52 P C -2.389 174.904 177.300 -0.011 0.000 1.238 52 P CA -1.434 61.656 63.100 -0.016 0.000 0.794 52 P CB 0.342 32.048 31.700 0.010 0.000 0.955 53 P HA 0.074 nan 4.420 nan 0.000 0.271 53 P C 0.047 177.392 177.300 0.076 0.000 1.244 53 P CA 0.026 63.092 63.100 -0.058 0.000 0.793 53 P CB 0.269 31.848 31.700 -0.201 0.000 0.984 54 E N 0.230 120.481 120.200 0.085 0.000 2.608 54 E HA 0.165 4.420 4.350 -0.158 0.000 0.259 54 E C 1.333 178.055 176.600 0.203 0.000 0.951 54 E CA 1.835 58.301 56.400 0.111 0.000 0.945 54 E CB -0.907 28.828 29.700 0.059 0.000 0.916 54 E HN 0.770 nan 8.360 nan 0.000 0.477 55 G N 3.321 112.167 108.800 0.077 0.000 2.176 55 G HA2 -0.275 3.590 3.960 -0.158 0.000 0.253 55 G HA3 -0.275 3.590 3.960 -0.158 0.000 0.253 55 G C -0.227 174.527 174.900 -0.242 0.000 0.979 55 G CA 0.491 45.523 45.100 -0.115 0.000 0.641 55 G HN 0.692 nan 8.290 nan 0.000 0.530 56 H N -0.310 118.766 119.070 0.010 0.000 2.679 56 H HA 0.661 5.117 4.556 -0.166 0.000 0.367 56 H C 0.739 176.088 175.328 0.036 0.000 1.162 56 H CA 0.349 56.411 56.048 0.022 0.000 1.181 56 H CB 1.742 31.479 29.762 -0.043 0.000 1.693 56 H HN 0.465 nan 8.280 nan 0.000 0.538 57 G N 0.624 109.241 108.800 -0.305 0.000 2.667 57 G HA2 0.609 4.475 3.960 -0.158 0.000 0.310 57 G HA3 0.609 4.475 3.960 -0.158 0.000 0.310 57 G C -1.182 173.276 174.900 -0.737 0.000 1.259 57 G CA -0.827 43.895 45.100 -0.630 0.000 1.019 57 G HN 0.448 nan 8.290 nan 0.000 0.496 58 L N -0.183 120.835 121.223 -0.343 0.000 2.362 58 L HA 0.581 4.826 4.340 -0.158 0.000 0.271 58 L C -0.521 176.477 176.870 0.214 0.000 1.002 58 L CA -0.829 53.998 54.840 -0.021 0.000 0.818 58 L CB 2.377 44.469 42.059 0.054 0.000 1.298 58 L HN 0.429 nan 8.230 nan 0.000 0.420 59 M N 3.842 123.674 119.600 0.387 0.000 2.227 59 M HA 0.521 4.906 4.480 -0.158 0.000 0.335 59 M C -1.582 174.947 176.300 0.383 0.000 1.053 59 M CA -0.379 55.084 55.300 0.271 0.000 0.973 59 M CB 1.552 34.167 32.600 0.025 0.000 1.623 59 M HN 0.416 nan 8.290 nan 0.000 0.434 60 L N 7.395 128.771 121.223 0.255 0.000 2.333 60 L HA 0.926 5.171 4.340 -0.158 0.000 0.280 60 L C -1.926 175.149 176.870 0.341 0.000 1.004 60 L CA 0.077 55.058 54.840 0.235 0.000 0.820 60 L CB 1.062 43.160 42.059 0.064 0.000 1.247 60 L HN 0.895 nan 8.230 nan 0.000 0.416 61 W N 3.565 124.848 121.300 -0.029 0.000 3.118 61 W HA 0.882 5.435 4.660 -0.179 0.000 0.328 61 W C -0.844 175.671 176.519 -0.006 0.000 1.239 61 W CA -0.996 56.338 57.345 -0.017 0.000 1.176 61 W CB 0.985 30.451 29.460 0.010 0.000 1.433 61 W HN 0.814 nan 8.180 nan 0.000 0.562 62 G N 0.701 109.564 108.800 0.106 0.000 2.432 62 G HA2 0.534 4.400 3.960 -0.158 0.000 0.331 62 G HA3 0.534 4.400 3.960 -0.158 0.000 0.331 62 G C -1.608 173.338 174.900 0.076 0.000 1.170 62 G CA -0.873 44.193 45.100 -0.056 0.000 0.943 62 G HN 0.646 nan 8.290 nan 0.000 0.483 63 S N -0.473 115.222 115.700 -0.007 0.000 2.557 63 S HA 0.799 5.174 4.470 -0.158 0.000 0.291 63 S C -0.748 173.869 174.600 0.029 0.000 1.116 63 S CA -0.467 57.794 58.200 0.102 0.000 0.992 63 S CB 1.957 65.290 63.200 0.223 0.000 1.028 63 S HN 0.967 nan 8.310 nan 0.000 0.484 64 T N 1.293 115.877 114.554 0.051 0.000 2.957 64 T HA 0.390 4.645 4.350 -0.158 0.000 0.336 64 T C 0.554 175.279 174.700 0.041 0.000 1.462 64 T CA 0.042 62.158 62.100 0.026 0.000 1.073 64 T CB 1.134 70.003 68.868 0.002 0.000 1.319 64 T HN 0.761 nan 8.240 nan 0.000 0.485 65 S N 2.453 118.174 115.700 0.034 0.000 2.593 65 S HA 0.254 4.629 4.470 -0.158 0.000 0.217 65 S C 0.818 175.437 174.600 0.031 0.000 0.966 65 S CA -0.438 57.784 58.200 0.037 0.000 0.914 65 S CB -0.062 63.158 63.200 0.034 0.000 0.776 65 S HN 0.539 nan 8.310 nan 0.000 0.523 66 R N 2.502 123.017 120.500 0.025 0.000 2.577 66 R HA 0.328 4.574 4.340 -0.158 0.000 0.269 66 R C -2.567 173.751 176.300 0.029 0.000 1.084 66 R CA -2.387 53.728 56.100 0.025 0.000 1.163 66 R CB -0.988 29.322 30.300 0.017 0.000 1.100 66 R HN 0.109 nan 8.270 nan 0.000 0.547 67 P HA 0.119 nan 4.420 nan 0.000 0.226 67 P C -0.721 176.596 177.300 0.028 0.000 1.783 67 P CA 0.122 63.249 63.100 0.045 0.000 0.980 67 P CB 0.179 31.917 31.700 0.063 0.000 1.967 68 V N 0.965 120.881 119.914 0.002 0.000 2.735 68 V HA 0.425 4.451 4.120 -0.158 0.000 0.310 68 V C 0.164 176.215 176.094 -0.072 0.000 1.061 68 V CA -0.249 62.022 62.300 -0.048 0.000 0.913 68 V CB 2.580 34.380 31.823 -0.039 0.000 1.005 68 V HN 0.116 nan 8.190 nan 0.000 0.428 69 T N 2.941 117.384 114.554 -0.184 0.000 2.807 69 T HA 0.551 4.807 4.350 -0.158 0.000 0.279 69 T C -0.220 174.377 174.700 -0.172 0.000 0.993 69 T CA -0.521 61.481 62.100 -0.163 0.000 0.970 69 T CB 1.478 70.218 68.868 -0.214 0.000 0.950 69 T HN 0.826 nan 8.240 nan 0.000 0.441 70 S N 2.023 117.691 115.700 -0.053 0.000 2.501 70 S HA 0.427 4.802 4.470 -0.158 0.000 0.301 70 S C -0.279 174.349 174.600 0.047 0.000 1.096 70 S CA -0.992 57.200 58.200 -0.014 0.000 1.063 70 S CB 0.789 64.000 63.200 0.018 0.000 1.042 70 S HN 0.801 nan 8.310 nan 0.000 0.494 71 H N 1.519 120.574 119.070 -0.025 0.000 3.001 71 H HA 0.138 4.593 4.556 -0.169 0.000 0.334 71 H C -0.825 174.540 175.328 0.061 0.000 1.034 71 H CA 0.207 56.264 56.048 0.015 0.000 1.420 71 H CB 0.469 30.232 29.762 0.001 0.000 1.405 71 H HN 0.452 nan 8.280 nan 0.000 0.593 72 V N 5.401 125.034 119.914 -0.469 0.000 2.385 72 V HA 0.200 4.225 4.120 -0.158 0.000 0.269 72 V C 0.974 176.718 176.094 -0.584 0.000 1.043 72 V CA -0.070 62.053 62.300 -0.295 0.000 0.906 72 V CB 1.052 32.835 31.823 -0.066 0.000 0.995 72 V HN 0.883 nan 8.190 nan 0.000 0.467 73 G N 5.902 114.523 108.800 -0.298 0.000 2.325 73 G HA2 0.554 4.419 3.960 -0.158 0.000 0.298 73 G HA3 0.554 4.419 3.960 -0.158 0.000 0.298 73 G C -0.408 174.386 174.900 -0.178 0.000 1.134 73 G CA -0.519 44.470 45.100 -0.185 0.000 0.876 73 G HN 0.512 nan 8.290 nan 0.000 0.452 74 I N 3.885 124.338 120.570 -0.195 0.000 2.325 74 I HA 0.191 4.266 4.170 -0.158 0.000 0.291 74 I C -0.337 175.701 176.117 -0.132 0.000 1.019 74 I CA -0.619 60.559 61.300 -0.202 0.000 1.302 74 I CB 1.399 39.229 38.000 -0.283 0.000 1.401 74 I HN 0.173 nan 8.210 nan 0.000 0.485 75 I N 5.715 126.227 120.570 -0.097 0.000 2.312 75 I HA 0.252 4.327 4.170 -0.158 0.000 0.290 75 I C 0.371 176.425 176.117 -0.105 0.000 1.008 75 I CA -0.726 60.494 61.300 -0.133 0.000 1.226 75 I CB 0.605 38.561 38.000 -0.073 0.000 1.371 75 I HN 0.386 nan 8.210 nan 0.000 0.468 76 D N 9.058 129.405 120.400 -0.088 0.000 2.372 76 D HA 0.140 4.685 4.640 -0.158 0.000 0.243 76 D C -1.320 175.014 176.300 0.057 0.000 1.121 76 D CA -1.096 52.885 54.000 -0.032 0.000 0.898 76 D CB 1.375 42.179 40.800 0.008 0.000 1.202 76 D HN 0.305 nan 8.370 nan 0.000 0.428 77 P HA -0.095 nan 4.420 nan 0.000 0.218 77 P C 1.178 178.548 177.300 0.118 0.000 1.149 77 P CA 0.907 64.065 63.100 0.097 0.000 0.817 77 P CB 0.215 31.995 31.700 0.133 0.000 0.785 78 G N -2.120 106.754 108.800 0.123 0.000 2.985 78 G HA2 -0.113 3.752 3.960 -0.158 0.000 0.209 78 G HA3 -0.113 3.752 3.960 -0.158 0.000 0.209 78 G C -0.068 174.915 174.900 0.137 0.000 1.165 78 G CA -0.216 44.951 45.100 0.111 0.000 0.776 78 G HN 0.235 nan 8.290 nan 0.000 0.541 79 Y N 2.605 122.933 120.300 0.047 0.000 2.531 79 Y HA 0.311 4.803 4.550 -0.096 0.000 0.347 79 Y C 1.450 177.399 175.900 0.081 0.000 1.024 79 Y CA 0.279 58.412 58.100 0.055 0.000 1.306 79 Y CB 1.029 39.514 38.460 0.043 0.000 1.149 79 Y HN 0.048 nan 8.280 nan 0.000 0.527 80 T N 1.373 115.767 114.554 -0.267 0.000 3.085 80 T HA 0.376 4.631 4.350 -0.158 0.000 0.264 80 T C 0.854 175.445 174.700 -0.181 0.000 1.019 80 T CA 0.067 62.091 62.100 -0.127 0.000 0.910 80 T CB -0.174 68.664 68.868 -0.050 0.000 1.059 80 T HN 0.690 nan 8.240 nan 0.000 0.542 81 G N 0.602 108.973 108.800 -0.714 0.000 2.535 81 G HA2 0.440 4.306 3.960 -0.158 0.000 0.282 81 G HA3 0.440 4.306 3.960 -0.158 0.000 0.282 81 G C -0.650 174.198 174.900 -0.087 0.000 1.350 81 G CA -0.752 44.104 45.100 -0.407 0.000 1.039 81 G HN 0.493 nan 8.290 nan 0.000 0.509 82 E N -1.210 118.961 120.200 -0.048 0.000 2.366 82 E HA 0.270 4.526 4.350 -0.158 0.000 0.266 82 E C -0.663 175.927 176.600 -0.017 0.000 1.051 82 E CA -0.666 55.496 56.400 -0.396 0.000 0.884 82 E CB 0.618 30.163 29.700 -0.258 0.000 1.006 82 E HN 0.041 nan 8.360 nan 0.000 0.417 83 L N 4.055 125.206 121.223 -0.120 0.000 2.334 83 L HA 0.392 4.638 4.340 -0.158 0.000 0.277 83 L C 0.166 177.017 176.870 -0.030 0.000 1.075 83 L CA 0.285 55.120 54.840 -0.007 0.000 0.804 83 L CB 1.160 43.213 42.059 -0.011 0.000 1.174 83 L HN 0.523 nan 8.230 nan 0.000 0.438 84 R N 2.446 122.939 120.500 -0.012 0.000 2.750 84 R HA 0.663 4.908 4.340 -0.158 0.000 0.281 84 R C -1.503 174.796 176.300 -0.001 0.000 0.972 84 R CA -1.121 54.976 56.100 -0.006 0.000 0.912 84 R CB 2.272 32.576 30.300 0.007 0.000 1.187 84 R HN 0.289 nan 8.270 nan 0.000 0.464 85 L N 3.317 124.537 121.223 -0.005 0.000 2.307 85 L HA 0.512 4.757 4.340 -0.158 0.000 0.284 85 L C -1.002 175.874 176.870 0.010 0.000 1.023 85 L CA -0.267 54.575 54.840 0.003 0.000 0.810 85 L CB 1.351 43.393 42.059 -0.029 0.000 1.231 85 L HN 0.527 nan 8.230 nan 0.000 0.423 86 I N 6.242 126.835 120.570 0.039 0.000 2.339 86 I HA 0.377 4.452 4.170 -0.158 0.000 0.290 86 I C -0.698 175.418 176.117 -0.001 0.000 0.994 86 I CA -0.332 60.977 61.300 0.016 0.000 1.191 86 I CB 1.071 39.075 38.000 0.006 0.000 1.343 86 I HN 0.435 nan 8.210 nan 0.000 0.458 87 L N 6.194 127.390 121.223 -0.044 0.000 2.342 87 L HA 0.604 4.849 4.340 -0.158 0.000 0.271 87 L C -0.522 176.256 176.870 -0.152 0.000 1.008 87 L CA -0.883 53.902 54.840 -0.090 0.000 0.818 87 L CB 1.611 43.627 42.059 -0.071 0.000 1.296 87 L HN 0.453 nan 8.230 nan 0.000 0.427 88 Q N 1.595 121.223 119.800 -0.287 0.000 2.375 88 Q HA 0.342 4.588 4.340 -0.158 0.000 0.271 88 Q C -1.201 174.587 176.000 -0.353 0.000 1.074 88 Q CA -0.793 54.756 55.803 -0.422 0.000 0.808 88 Q CB 2.609 30.747 28.738 -1.001 0.000 1.327 88 Q HN 0.419 nan 8.270 nan 0.000 0.441 89 N N 1.404 120.017 118.700 -0.146 0.000 2.430 89 N HA 0.038 4.683 4.740 -0.158 0.000 0.265 89 N C 0.415 175.988 175.510 0.105 0.000 1.100 89 N CA 0.420 53.467 53.050 -0.004 0.000 0.961 89 N CB 0.871 39.402 38.487 0.074 0.000 1.075 89 N HN 0.452 nan 8.380 nan 0.000 0.478 90 Q N 1.526 121.389 119.800 0.105 0.000 2.369 90 Q HA 0.061 4.307 4.340 -0.158 0.000 0.206 90 Q C 0.092 176.195 176.000 0.171 0.000 0.963 90 Q CA 0.718 56.635 55.803 0.189 0.000 0.894 90 Q CB 0.371 29.199 28.738 0.149 0.000 0.965 90 Q HN 0.383 nan 8.270 nan 0.000 0.475 91 R N 0.091 120.697 120.500 0.176 0.000 2.607 91 R HA 0.309 4.555 4.340 -0.158 0.000 0.261 91 R C 0.644 177.017 176.300 0.121 0.000 1.051 91 R CA -0.346 55.838 56.100 0.141 0.000 1.110 91 R CB 0.424 30.805 30.300 0.135 0.000 1.158 91 R HN 0.061 nan 8.270 nan 0.000 0.543 92 R N 0.336 120.741 120.500 -0.157 0.000 2.388 92 R HA 0.169 4.415 4.340 -0.158 0.000 0.247 92 R C -0.357 175.664 176.300 -0.466 0.000 0.931 92 R CA 0.267 56.153 56.100 -0.356 0.000 1.082 92 R CB 0.281 30.280 30.300 -0.501 0.000 1.135 92 R HN 0.357 nan 8.270 nan 0.000 0.525 93 Y N -0.486 119.843 120.300 0.049 0.000 2.602 93 Y HA 0.257 4.712 4.550 -0.158 0.000 0.342 93 Y C 0.294 176.217 175.900 0.039 0.000 1.029 93 Y CA -2.141 55.979 58.100 0.033 0.000 1.080 93 Y CB 0.443 38.920 38.460 0.029 0.000 1.284 93 Y HN -0.183 nan 8.280 nan 0.000 0.485 94 N N 0.664 119.492 118.700 0.213 0.000 2.292 94 N HA 0.042 4.687 4.740 -0.158 0.000 0.258 94 N C -0.947 174.635 175.510 0.119 0.000 1.261 94 N CA 0.439 53.563 53.050 0.123 0.000 0.845 94 N CB 0.280 38.816 38.487 0.083 0.000 1.064 94 N HN 0.490 nan 8.380 nan 0.000 0.471 95 S N 0.037 115.788 115.700 0.085 0.000 2.500 95 S HA 0.588 4.963 4.470 -0.158 0.000 0.301 95 S C -0.156 174.469 174.600 0.040 0.000 1.092 95 S CA -0.951 57.289 58.200 0.067 0.000 1.030 95 S CB 1.372 64.611 63.200 0.065 0.000 1.031 95 S HN 0.592 nan 8.310 nan 0.000 0.483 96 T N 0.600 115.172 114.554 0.031 0.000 2.888 96 T HA 0.703 4.959 4.350 -0.158 0.000 0.284 96 T C -0.619 174.087 174.700 0.010 0.000 1.017 96 T CA -0.855 61.255 62.100 0.017 0.000 1.022 96 T CB 0.485 69.361 68.868 0.014 0.000 1.013 96 T HN 0.396 nan 8.240 nan 0.000 0.465 97 L N 3.046 124.270 121.223 0.002 0.000 2.277 97 L HA 0.466 4.712 4.340 -0.158 0.000 0.284 97 L C 0.895 177.762 176.870 -0.006 0.000 1.028 97 L CA -0.940 53.897 54.840 -0.004 0.000 0.835 97 L CB 0.857 42.907 42.059 -0.014 0.000 1.215 97 L HN 0.556 nan 8.230 nan 0.000 0.425 98 R N 2.936 123.434 120.500 -0.004 0.000 2.707 98 R HA 0.253 4.498 4.340 -0.158 0.000 0.270 98 R C -2.271 174.023 176.300 -0.010 0.000 1.083 98 R CA -1.687 54.410 56.100 -0.004 0.000 1.182 98 R CB -0.072 30.227 30.300 -0.002 0.000 1.084 98 R HN 0.260 nan 8.270 nan 0.000 0.528 99 P HA -0.065 nan 4.420 nan 0.000 0.264 99 P C -0.252 177.038 177.300 -0.017 0.000 1.183 99 P CA 0.825 63.918 63.100 -0.013 0.000 0.763 99 P CB 0.666 32.361 31.700 -0.009 0.000 0.807 100 S N 0.200 115.884 115.700 -0.026 0.000 2.857 100 S HA -0.206 4.170 4.470 -0.158 0.000 0.268 100 S C 1.156 175.736 174.600 -0.034 0.000 1.297 100 S CA 1.415 59.596 58.200 -0.032 0.000 1.280 100 S CB -1.794 61.392 63.200 -0.023 0.000 1.562 100 S HN 0.684 nan 8.310 nan 0.000 0.661 101 E N -0.370 119.813 120.200 -0.028 0.000 2.358 101 E HA 0.103 4.359 4.350 -0.158 0.000 0.195 101 E C 0.386 176.964 176.600 -0.036 0.000 1.010 101 E CA 0.486 56.873 56.400 -0.023 0.000 0.856 101 E CB 0.147 29.840 29.700 -0.012 0.000 0.795 101 E HN 0.417 nan 8.360 nan 0.000 0.504 102 L N 1.495 122.684 121.223 -0.057 0.000 2.305 102 L HA 0.318 4.563 4.340 -0.158 0.000 0.284 102 L C -1.086 175.696 176.870 -0.146 0.000 1.013 102 L CA -0.650 54.137 54.840 -0.087 0.000 0.819 102 L CB 1.080 43.091 42.059 -0.081 0.000 1.227 102 L HN -0.360 nan 8.230 nan 0.000 0.417 103 K N 5.143 125.420 120.400 -0.205 0.000 2.138 103 K HA 0.714 4.939 4.320 -0.158 0.000 0.263 103 K C -1.173 175.081 176.600 -0.576 0.000 0.965 103 K CA -0.072 55.980 56.287 -0.393 0.000 0.868 103 K CB 1.579 33.837 32.500 -0.403 0.000 1.083 103 K HN 0.517 nan 8.250 nan 0.000 0.443 104 I N 3.142 123.288 120.570 -0.707 0.000 2.466 104 I HA 0.294 4.370 4.170 -0.158 0.000 0.289 104 I C -0.576 175.010 176.117 -0.884 0.000 1.026 104 I CA -0.689 60.221 61.300 -0.649 0.000 1.078 104 I CB 1.399 39.173 38.000 -0.376 0.000 1.249 104 I HN 0.453 nan 8.210 nan 0.000 0.429 105 H N 5.968 124.567 119.070 -0.785 0.000 2.524 105 H HA 0.675 5.133 4.556 -0.163 0.000 0.353 105 H C -1.246 173.598 175.328 -0.808 0.000 1.136 105 H CA -0.910 54.492 56.048 -1.077 0.000 1.193 105 H CB 2.927 31.485 29.762 -2.007 0.000 1.558 105 H HN 0.334 nan 8.280 nan 0.000 0.515 106 L N 1.883 122.855 121.223 -0.418 0.000 2.438 106 L HA 0.707 4.953 4.340 -0.158 0.000 0.270 106 L C -1.242 175.697 176.870 0.115 0.000 0.972 106 L CA -0.289 54.515 54.840 -0.061 0.000 0.831 106 L CB 1.494 43.523 42.059 -0.050 0.000 1.273 106 L HN 0.848 nan 8.230 nan 0.000 0.405 107 A N 3.319 126.354 122.820 0.359 0.000 2.610 107 A HA 0.972 5.198 4.320 -0.158 0.000 0.291 107 A C -1.427 176.431 177.584 0.457 0.000 1.086 107 A CA -0.150 52.102 52.037 0.359 0.000 0.677 107 A CB 1.188 20.302 19.000 0.190 0.000 1.278 107 A HN 1.163 nan 8.150 nan 0.000 0.414 108 A N -0.043 123.003 122.820 0.375 0.000 2.269 108 A HA 0.999 5.225 4.320 -0.158 0.000 0.327 108 A C -0.617 177.255 177.584 0.480 0.000 1.112 108 A CA -0.266 51.944 52.037 0.288 0.000 0.865 108 A CB 0.389 19.442 19.000 0.087 0.000 1.227 108 A HN 1.959 nan 8.150 nan 0.000 0.498 109 F N -1.711 118.415 119.950 0.294 0.000 2.641 109 F HA 0.686 5.024 4.527 -0.315 0.000 0.308 109 F C -0.434 175.453 175.800 0.145 0.000 1.105 109 F CA -1.079 56.902 58.000 -0.032 0.000 0.964 109 F CB 1.251 40.182 39.000 -0.116 0.000 1.294 109 F HN 0.550 nan 8.300 nan 0.000 0.442 110 R N 2.015 122.727 120.500 0.353 0.000 2.490 110 R HA 0.441 4.686 4.340 -0.158 0.000 0.280 110 R C -1.371 175.296 176.300 0.612 0.000 1.077 110 R CA -0.491 55.710 56.100 0.167 0.000 1.065 110 R CB 0.910 31.264 30.300 0.089 0.000 1.003 110 R HN 0.891 nan 8.270 nan 0.000 0.470 111 Y N -1.210 119.304 120.300 0.357 0.000 2.609 111 Y HA 0.800 5.311 4.550 -0.064 0.000 0.342 111 Y C -1.343 174.703 175.900 0.243 0.000 1.058 111 Y CA -1.338 57.032 58.100 0.450 0.000 1.055 111 Y CB 1.378 40.115 38.460 0.461 0.000 1.292 111 Y HN 0.606 nan 8.280 nan 0.000 0.476 112 A N 0.708 123.635 122.820 0.179 0.000 2.430 112 A HA 0.895 5.120 4.320 -0.158 0.000 0.300 112 A C -1.203 176.401 177.584 0.032 0.000 1.124 112 A CA -0.894 51.028 52.037 -0.192 0.000 0.766 112 A CB 1.569 20.102 19.000 -0.778 0.000 1.328 112 A HN 0.793 nan 8.150 nan 0.000 0.424 113 T N 2.997 117.499 114.554 -0.087 0.000 2.937 113 T HA 0.632 4.887 4.350 -0.158 0.000 0.297 113 T C -2.751 171.861 174.700 -0.146 0.000 0.991 113 T CA -0.644 61.450 62.100 -0.009 0.000 0.990 113 T CB 1.449 70.376 68.868 0.098 0.000 0.991 113 T HN 0.635 nan 8.240 nan 0.000 0.440 114 P HA 0.293 nan 4.420 nan 0.000 0.277 114 P C -0.944 176.319 177.300 -0.061 0.000 1.240 114 P CA -0.674 62.326 63.100 -0.168 0.000 0.798 114 P CB 0.997 32.588 31.700 -0.181 0.000 0.979 115 Q N 2.063 121.829 119.800 -0.057 0.000 2.322 115 Q HA 0.282 4.527 4.340 -0.158 0.000 0.256 115 Q C -0.120 175.869 176.000 -0.019 0.000 0.960 115 Q CA -0.620 55.168 55.803 -0.025 0.000 0.934 115 Q CB 0.525 29.247 28.738 -0.026 0.000 1.200 115 Q HN 0.331 nan 8.270 nan 0.000 0.435 122 P HA 0.054 nan 4.420 nan 0.000 0.218 122 P C 0.647 178.071 177.300 0.206 0.000 1.148 122 P CA 0.760 63.987 63.100 0.211 0.000 0.822 122 P CB 0.183 32.021 31.700 0.230 0.000 0.784 123 I N 0.882 121.561 120.570 0.181 0.000 2.325 123 I HA 0.092 4.167 4.170 -0.158 0.000 0.291 123 I C 0.488 176.678 176.117 0.121 0.000 1.019 123 I CA -0.691 60.706 61.300 0.162 0.000 1.302 123 I CB 0.546 38.637 38.000 0.152 0.000 1.401 123 I HN -0.162 nan 8.210 nan 0.000 0.485 130 G N 0.907 109.754 108.800 0.079 0.000 2.176 130 G HA2 -0.227 3.639 3.960 -0.158 0.000 0.232 130 G HA3 -0.227 3.639 3.960 -0.158 0.000 0.232 130 G C 0.031 174.990 174.900 0.098 0.000 0.986 130 G CA -0.121 45.040 45.100 0.102 0.000 0.643 130 G HN 0.478 nan 8.290 nan 0.000 0.522 131 N N 0.187 118.926 118.700 0.066 0.000 2.508 131 N HA 0.401 5.047 4.740 -0.158 0.000 0.264 131 N C 1.678 177.165 175.510 -0.039 0.000 1.216 131 N CA 0.244 53.303 53.050 0.015 0.000 0.943 131 N CB 1.559 40.059 38.487 0.022 0.000 1.113 131 N HN 0.014 nan 8.380 nan 0.000 0.447 132 V N 0.505 120.296 119.914 -0.205 0.000 2.343 132 V HA -0.045 3.980 4.120 -0.158 0.000 0.247 132 V C 1.376 177.401 176.094 -0.116 0.000 1.051 132 V CA 1.797 63.831 62.300 -0.443 0.000 1.036 132 V CB -0.866 30.621 31.823 -0.560 0.000 0.654 132 V HN 0.737 nan 8.190 nan 0.000 0.451 133 G N -0.536 108.238 108.800 -0.044 0.000 2.410 133 G HA2 0.579 4.444 3.960 -0.158 0.000 0.330 133 G HA3 0.579 4.444 3.960 -0.158 0.000 0.330 133 G C -1.363 173.578 174.900 0.068 0.000 1.142 133 G CA -0.468 44.653 45.100 0.035 0.000 0.902 133 G HN 0.107 nan 8.290 nan 0.000 0.491 134 L N 1.484 122.769 121.223 0.103 0.000 2.309 134 L HA 0.319 4.564 4.340 -0.158 0.000 0.282 134 L C 0.039 176.960 176.870 0.085 0.000 1.036 134 L CA -0.656 54.247 54.840 0.103 0.000 0.806 134 L CB 1.585 43.727 42.059 0.138 0.000 1.220 134 L HN 0.384 nan 8.230 nan 0.000 0.429 135 D N 1.805 122.249 120.400 0.073 0.000 2.389 135 D HA 0.206 4.751 4.640 -0.158 0.000 0.247 135 D C -0.490 175.859 176.300 0.081 0.000 1.128 135 D CA 0.096 54.132 54.000 0.060 0.000 0.884 135 D CB 1.736 42.574 40.800 0.064 0.000 1.194 135 D HN 0.095 nan 8.370 nan 0.000 0.441 136 V N 2.221 122.161 119.914 0.043 0.000 2.417 136 V HA 0.191 4.216 4.120 -0.158 0.000 0.291 136 V C 0.375 176.583 176.094 0.190 0.000 1.024 136 V CA -0.632 61.723 62.300 0.092 0.000 0.861 136 V CB 1.829 33.655 31.823 0.005 0.000 0.985 136 V HN 0.438 nan 8.190 nan 0.000 0.436 137 S N 4.696 120.568 115.700 0.287 0.000 2.586 137 S HA 0.552 4.927 4.470 -0.158 0.000 0.274 137 S C -0.111 174.712 174.600 0.372 0.000 1.281 137 S CA -0.534 57.871 58.200 0.341 0.000 1.035 137 S CB 0.993 64.367 63.200 0.291 0.000 0.962 137 S HN 0.538 nan 8.310 nan 0.000 0.512 138 L N 4.363 125.700 121.223 0.191 0.000 2.462 138 L HA 0.147 4.392 4.340 -0.158 0.000 0.272 138 L C -1.205 175.559 176.870 -0.177 0.000 1.166 138 L CA -1.385 53.323 54.840 -0.220 0.000 0.880 138 L CB 0.739 42.594 42.059 -0.340 0.000 1.142 138 L HN 0.521 nan 8.230 nan 0.000 0.473 139 P HA -0.059 nan 4.420 nan 0.000 0.229 139 P C -0.526 176.625 177.300 -0.247 0.000 1.160 139 P CA 0.945 63.947 63.100 -0.165 0.000 0.777 139 P CB 0.192 31.837 31.700 -0.091 0.000 0.814 140 K N -1.999 118.243 120.400 -0.265 0.000 2.578 140 K HA 0.357 4.583 4.320 -0.158 0.000 0.287 140 K C -1.533 174.943 176.600 -0.208 0.000 1.010 140 K CA -0.891 55.260 56.287 -0.227 0.000 0.889 140 K CB 0.528 32.932 32.500 -0.160 0.000 1.514 140 K HN -0.406 nan 8.250 nan 0.000 0.424 141 D N 1.187 121.498 120.400 -0.149 0.000 2.424 141 D HA 0.278 4.824 4.640 -0.158 0.000 0.244 141 D C -0.462 175.785 176.300 -0.088 0.000 1.134 141 D CA 0.271 54.214 54.000 -0.095 0.000 0.881 141 D CB 0.482 41.255 40.800 -0.044 0.000 1.191 141 D HN 0.349 nan 8.370 nan 0.000 0.445 142 L N 0.856 122.030 121.223 -0.083 0.000 2.401 142 L HA 0.668 4.913 4.340 -0.158 0.000 0.266 142 L C -0.383 176.429 176.870 -0.097 0.000 0.991 142 L CA -1.185 53.598 54.840 -0.094 0.000 0.818 142 L CB 2.035 44.002 42.059 -0.155 0.000 1.321 142 L HN 0.326 nan 8.230 nan 0.000 0.413 143 A N 3.375 126.107 122.820 -0.146 0.000 2.273 143 A HA 0.755 4.981 4.320 -0.158 0.000 0.315 143 A C -1.014 176.258 177.584 -0.521 0.000 1.256 143 A CA -0.417 51.340 52.037 -0.467 0.000 0.851 143 A CB 0.504 19.235 19.000 -0.449 0.000 1.172 143 A HN 0.469 nan 8.150 nan 0.000 0.508 144 L N 3.863 124.733 121.223 -0.588 0.000 2.272 144 L HA 0.434 4.680 4.340 -0.158 0.000 0.284 144 L C -0.379 176.195 176.870 -0.493 0.000 1.045 144 L CA 0.093 54.707 54.840 -0.376 0.000 0.842 144 L CB -0.516 41.400 42.059 -0.239 0.000 1.224 144 L HN 0.596 nan 8.230 nan 0.000 0.430 145 F N 3.681 123.513 119.950 -0.196 0.000 2.444 145 F HA 0.338 4.771 4.527 -0.157 0.000 0.331 145 F C -1.520 174.214 175.800 -0.110 0.000 1.167 145 F CA -1.761 56.145 58.000 -0.158 0.000 1.262 145 F CB -0.208 38.722 39.000 -0.117 0.000 1.196 145 F HN 0.347 nan 8.300 nan 0.000 0.583 146 P HA -0.009 nan 4.420 nan 0.000 0.268 146 P C -0.601 176.781 177.300 0.137 0.000 1.205 146 P CA 0.428 63.574 63.100 0.076 0.000 0.771 146 P CB 0.112 31.837 31.700 0.042 0.000 0.858 147 H N -0.198 118.812 119.070 -0.099 0.000 2.713 147 H HA -0.200 4.262 4.556 -0.157 0.000 0.311 147 H C -0.245 174.995 175.328 -0.147 0.000 1.175 147 H CA 0.579 56.541 56.048 -0.144 0.000 1.143 147 H CB -0.955 28.755 29.762 -0.087 0.000 1.434 147 H HN 0.573 nan 8.280 nan 0.000 0.418 148 Q N -0.276 119.454 119.800 -0.117 0.000 2.456 148 Q HA 0.411 4.657 4.340 -0.158 0.000 0.284 148 Q C -0.510 175.391 176.000 -0.165 0.000 1.061 148 Q CA -0.749 54.990 55.803 -0.107 0.000 0.799 148 Q CB 2.581 31.313 28.738 -0.011 0.000 1.445 148 Q HN 0.090 nan 8.270 nan 0.000 0.411 149 T N 0.868 115.342 114.554 -0.134 0.000 2.859 149 T HA 0.568 4.823 4.350 -0.158 0.000 0.281 149 T C -0.737 173.919 174.700 -0.075 0.000 1.005 149 T CA -0.464 61.563 62.100 -0.122 0.000 1.025 149 T CB 1.173 69.971 68.868 -0.115 0.000 0.977 149 T HN 0.240 nan 8.240 nan 0.000 0.458 150 V N 2.548 122.420 119.914 -0.070 0.000 2.588 150 V HA 0.567 4.593 4.120 -0.158 0.000 0.304 150 V C -0.252 175.806 176.094 -0.060 0.000 1.042 150 V CA -0.769 61.495 62.300 -0.060 0.000 0.877 150 V CB 2.198 33.980 31.823 -0.068 0.000 0.996 150 V HN 0.955 nan 8.190 nan 0.000 0.425 151 S N 2.624 118.288 115.700 -0.061 0.000 2.537 151 S HA 0.821 5.197 4.470 -0.158 0.000 0.301 151 S C -0.779 173.774 174.600 -0.078 0.000 1.092 151 S CA -0.618 57.546 58.200 -0.060 0.000 1.048 151 S CB 2.138 65.305 63.200 -0.056 0.000 1.053 151 S HN 0.688 nan 8.310 nan 0.000 0.501 152 V N 2.528 122.393 119.914 -0.080 0.000 2.888 152 V HA 0.763 4.788 4.120 -0.158 0.000 0.309 152 V C -0.753 175.287 176.094 -0.089 0.000 1.114 152 V CA -0.530 61.705 62.300 -0.108 0.000 0.940 152 V CB 2.246 33.944 31.823 -0.207 0.000 1.021 152 V HN 1.046 nan 8.190 nan 0.000 0.426 153 T N 4.896 119.396 114.554 -0.089 0.000 2.829 153 T HA 0.726 4.981 4.350 -0.158 0.000 0.282 153 T C -0.644 174.002 174.700 -0.090 0.000 0.990 153 T CA -0.587 61.457 62.100 -0.094 0.000 1.028 153 T CB 1.195 70.024 68.868 -0.065 0.000 0.951 153 T HN 0.576 nan 8.240 nan 0.000 0.460 154 L N 3.871 124.997 121.223 -0.160 0.000 2.280 154 L HA 0.413 4.658 4.340 -0.158 0.000 0.287 154 L C 1.392 178.272 176.870 0.017 0.000 1.023 154 L CA -0.698 54.066 54.840 -0.127 0.000 0.819 154 L CB 1.706 43.469 42.059 -0.493 0.000 1.212 154 L HN 1.069 nan 8.230 nan 0.000 0.420 155 T N -1.552 113.082 114.554 0.134 0.000 2.999 155 T HA 0.108 4.363 4.350 -0.158 0.000 0.247 155 T C 0.660 175.503 174.700 0.238 0.000 1.012 155 T CA -0.100 62.103 62.100 0.171 0.000 1.048 155 T CB 0.231 69.155 68.868 0.093 0.000 1.020 155 T HN 0.144 nan 8.240 nan 0.000 0.478 156 V N 5.042 125.098 119.914 0.237 0.000 2.425 156 V HA 0.237 4.262 4.120 -0.158 0.000 0.276 156 V C -2.178 174.047 176.094 0.219 0.000 1.017 156 V CA -1.503 60.913 62.300 0.194 0.000 1.062 156 V CB 0.097 32.009 31.823 0.148 0.000 0.997 156 V HN 0.357 nan 8.190 nan 0.000 0.476 157 P HA 0.242 nan 4.420 nan 0.000 0.271 157 P C -2.335 174.803 177.300 -0.270 0.000 1.216 157 P CA -0.963 62.071 63.100 -0.110 0.000 0.776 157 P CB -0.006 31.652 31.700 -0.069 0.000 0.881 158 P HA 0.335 nan 4.420 nan 0.000 0.278 158 P C -2.544 174.654 177.300 -0.171 0.000 1.266 158 P CA -1.877 60.956 63.100 -0.445 0.000 0.807 158 P CB -0.814 30.420 31.700 -0.778 0.000 1.094 159 P HA 0.024 nan 4.420 nan 0.000 0.264 159 P C 0.125 177.431 177.300 0.010 0.000 1.183 159 P CA 0.462 63.548 63.100 -0.023 0.000 0.763 159 P CB 0.107 31.782 31.700 -0.042 0.000 0.807 160 S N 2.581 118.260 115.700 -0.034 0.000 2.523 160 S HA 0.387 4.762 4.470 -0.158 0.000 0.275 160 S C -0.178 174.371 174.600 -0.083 0.000 1.281 160 S CA -0.491 57.697 58.200 -0.019 0.000 1.050 160 S CB -0.415 62.764 63.200 -0.036 0.000 0.937 160 S HN 0.217 nan 8.310 nan 0.000 0.492 161 I N 6.585 127.112 120.570 -0.072 0.000 2.410 161 I HA 0.328 4.403 4.170 -0.158 0.000 0.286 161 I C -2.269 173.823 176.117 -0.041 0.000 1.009 161 I CA -2.533 58.672 61.300 -0.159 0.000 1.111 161 I CB 2.012 39.774 38.000 -0.396 0.000 1.262 161 I HN 0.437 nan 8.210 nan 0.000 0.443 162 P HA -0.005 nan 4.420 nan 0.000 0.264 162 P C -0.232 176.982 177.300 -0.144 0.000 1.183 162 P CA 0.631 63.578 63.100 -0.255 0.000 0.763 162 P CB 0.116 31.569 31.700 -0.412 0.000 0.807 163 H N -1.220 117.848 119.070 -0.002 0.000 3.395 163 H HA -0.184 4.276 4.556 -0.160 0.000 0.222 163 H C -0.073 174.943 175.328 -0.520 0.000 1.099 163 H CA 1.100 57.008 56.048 -0.233 0.000 1.182 163 H CB -2.391 27.231 29.762 -0.232 0.000 1.188 163 H HN 0.672 nan 8.280 nan 0.000 0.317 164 H N -0.343 118.699 119.070 -0.047 0.000 2.797 164 H HA 0.737 5.195 4.556 -0.163 0.000 0.372 164 H C 0.443 175.839 175.328 0.113 0.000 1.168 164 H CA -0.780 55.298 56.048 0.050 0.000 1.163 164 H CB 1.409 31.267 29.762 0.160 0.000 1.778 164 H HN -0.036 nan 8.280 nan 0.000 0.551 165 R N 2.108 122.761 120.500 0.254 0.000 2.476 165 R HA 0.314 4.560 4.340 -0.158 0.000 0.305 165 R C -2.975 173.372 176.300 0.078 0.000 0.965 165 R CA -2.325 53.861 56.100 0.143 0.000 0.867 165 R CB 1.537 31.884 30.300 0.078 0.000 1.176 165 R HN 0.496 nan 8.270 nan 0.000 0.447 166 P HA 0.133 nan 4.420 nan 0.000 0.275 166 P C -0.368 176.891 177.300 -0.069 0.000 1.227 166 P CA -0.007 62.881 63.100 -0.354 0.000 0.781 166 P CB 0.977 32.337 31.700 -0.566 0.000 0.906 167 T N 0.170 114.699 114.554 -0.042 0.000 2.900 167 T HA 0.609 4.864 4.350 -0.158 0.000 0.303 167 T C -0.620 174.066 174.700 -0.023 0.000 1.142 167 T CA -0.797 61.288 62.100 -0.025 0.000 1.007 167 T CB 1.092 69.954 68.868 -0.009 0.000 1.156 167 T HN 0.134 nan 8.240 nan 0.000 0.490 168 I N 2.098 122.535 120.570 -0.223 0.000 2.433 168 I HA 0.582 4.657 4.170 -0.158 0.000 0.292 168 I C -1.079 174.746 176.117 -0.488 0.000 1.001 168 I CA -0.799 60.369 61.300 -0.220 0.000 1.119 168 I CB 1.389 39.233 38.000 -0.260 0.000 1.289 168 I HN 0.703 nan 8.210 nan 0.000 0.438 169 F N 2.398 122.258 119.950 -0.149 0.000 2.611 169 F HA 0.688 5.230 4.527 0.026 0.000 0.324 169 F C 0.957 176.696 175.800 -0.101 0.000 1.061 169 F CA -0.554 57.360 58.000 -0.144 0.000 0.954 169 F CB 1.754 40.655 39.000 -0.165 0.000 1.301 169 F HN 0.441 nan 8.300 nan 0.000 0.482 170 G N 0.508 109.415 108.800 0.178 0.000 2.580 170 G HA2 0.586 4.451 3.960 -0.158 0.000 0.278 170 G HA3 0.586 4.451 3.960 -0.158 0.000 0.278 170 G C -0.729 174.344 174.900 0.288 0.000 1.212 170 G CA -0.696 44.526 45.100 0.204 0.000 0.939 170 G HN 0.504 nan 8.290 nan 0.000 0.513 171 R N -1.065 119.526 120.500 0.152 0.000 2.787 171 R HA 0.332 4.578 4.340 -0.158 0.000 0.271 171 R C 1.587 177.794 176.300 -0.154 0.000 0.993 171 R CA -0.064 56.077 56.100 0.069 0.000 0.993 171 R CB 1.767 32.081 30.300 0.022 0.000 1.155 171 R HN 0.646 nan 8.270 nan 0.000 0.486 172 S N 0.247 115.846 115.700 -0.169 0.000 2.402 172 S HA -0.103 4.272 4.470 -0.158 0.000 0.229 172 S C 1.887 176.372 174.600 -0.192 0.000 1.021 172 S CA 1.122 59.139 58.200 -0.305 0.000 0.974 172 S CB -0.367 62.753 63.200 -0.134 0.000 0.800 172 S HN 0.809 nan 8.310 nan 0.000 0.484 173 G N 2.181 110.924 108.800 -0.095 0.000 2.459 173 G HA2 -0.111 3.755 3.960 -0.158 0.000 0.217 173 G HA3 -0.111 3.755 3.960 -0.158 0.000 0.217 173 G C 1.466 176.338 174.900 -0.048 0.000 1.183 173 G CA 1.059 46.130 45.100 -0.048 0.000 0.776 173 G HN 0.506 nan 8.290 nan 0.000 0.552 174 L N 0.688 121.884 121.223 -0.045 0.000 2.141 174 L HA -0.024 4.221 4.340 -0.158 0.000 0.209 174 L C 3.417 180.259 176.870 -0.046 0.000 1.094 174 L CA 0.821 55.648 54.840 -0.022 0.000 0.763 174 L CB -0.327 41.740 42.059 0.013 0.000 0.908 174 L HN 0.328 nan 8.230 nan 0.000 0.437 175 A N -0.177 122.558 122.820 -0.140 0.000 1.908 175 A HA -0.261 3.964 4.320 -0.158 0.000 0.218 175 A C 2.257 179.787 177.584 -0.089 0.000 1.181 175 A CA 1.853 53.790 52.037 -0.166 0.000 0.627 175 A CB -0.496 18.211 19.000 -0.489 0.000 0.818 175 A HN 0.358 nan 8.150 nan 0.000 0.445 176 M N -0.802 118.743 119.600 -0.091 0.000 2.358 176 M HA -0.179 4.206 4.480 -0.158 0.000 0.264 176 M C 1.854 178.147 176.300 -0.012 0.000 1.064 176 M CA 1.251 56.524 55.300 -0.044 0.000 1.093 176 M CB -0.181 32.396 32.600 -0.038 0.000 1.401 176 M HN 0.482 nan 8.290 nan 0.000 0.440 177 Q N -0.591 119.206 119.800 -0.005 0.000 2.403 177 Q HA 0.155 4.400 4.340 -0.158 0.000 0.203 177 Q C 1.085 177.107 176.000 0.036 0.000 0.932 177 Q CA 0.500 56.311 55.803 0.014 0.000 0.945 177 Q CB 0.495 29.239 28.738 0.010 0.000 1.045 177 Q HN 0.687 nan 8.270 nan 0.000 0.511 178 G N 0.760 109.592 108.800 0.053 0.000 2.159 178 G HA2 -0.174 3.691 3.960 -0.158 0.000 0.227 178 G HA3 -0.174 3.691 3.960 -0.158 0.000 0.227 178 G C -0.120 174.895 174.900 0.191 0.000 0.986 178 G CA -0.506 44.670 45.100 0.126 0.000 0.651 178 G HN 0.212 nan 8.290 nan 0.000 0.523 179 I N 1.843 122.482 120.570 0.114 0.000 2.328 179 I HA 0.489 4.564 4.170 -0.158 0.000 0.287 179 I C 0.561 176.758 176.117 0.133 0.000 1.012 179 I CA -1.055 60.311 61.300 0.110 0.000 1.195 179 I CB 0.826 38.855 38.000 0.048 0.000 1.350 179 I HN 0.035 nan 8.210 nan 0.000 0.464 180 L N 6.279 127.636 121.223 0.222 0.000 2.325 180 L HA 0.618 4.863 4.340 -0.158 0.000 0.278 180 L C -0.147 176.820 176.870 0.161 0.000 1.023 180 L CA -1.032 53.943 54.840 0.224 0.000 0.811 180 L CB 2.164 44.411 42.059 0.314 0.000 1.249 180 L HN 0.143 nan 8.230 nan 0.000 0.431 181 V N 2.342 122.337 119.914 0.135 0.000 2.472 181 V HA 0.218 4.243 4.120 -0.158 0.000 0.290 181 V C 0.222 176.330 176.094 0.022 0.000 1.037 181 V CA -0.746 61.590 62.300 0.059 0.000 0.908 181 V CB 1.670 33.501 31.823 0.013 0.000 0.985 181 V HN 0.637 nan 8.190 nan 0.000 0.454 182 K N 6.323 126.710 120.400 -0.022 0.000 2.310 182 K HA 0.326 4.552 4.320 -0.158 0.000 0.290 182 K C -2.482 174.012 176.600 -0.175 0.000 1.077 182 K CA -1.479 54.769 56.287 -0.066 0.000 0.922 182 K CB 0.866 33.336 32.500 -0.050 0.000 1.057 182 K HN 0.381 nan 8.250 nan 0.000 0.479 183 P HA 0.032 nan 4.420 nan 0.000 0.268 183 P C -0.909 176.125 177.300 -0.444 0.000 1.205 183 P CA -0.565 62.207 63.100 -0.547 0.000 0.771 183 P CB 0.462 31.663 31.700 -0.833 0.000 0.858 184 C N 0.699 119.719 119.300 -0.466 0.000 3.288 184 C HA 0.573 4.938 4.460 -0.158 0.000 0.318 184 C C -0.394 174.446 174.990 -0.251 0.000 1.356 184 C CA -1.291 57.549 59.018 -0.297 0.000 1.359 184 C CB 1.566 29.177 27.740 -0.216 0.000 1.688 184 C HN 0.470 nan 8.230 nan 0.000 0.467 185 R N 0.542 120.955 120.500 -0.145 0.000 2.490 185 R HA 0.230 4.475 4.340 -0.158 0.000 0.280 185 R C -0.881 175.438 176.300 0.033 0.000 1.077 185 R CA -0.103 55.965 56.100 -0.053 0.000 1.065 185 R CB 0.634 30.917 30.300 -0.029 0.000 1.003 185 R HN 0.796 nan 8.270 nan 0.000 0.470 186 W N 5.604 126.830 121.300 -0.124 0.000 2.289 186 W HA 0.237 4.795 4.660 -0.170 0.000 0.342 186 W C -0.496 175.983 176.519 -0.067 0.000 0.958 186 W CA -1.061 56.226 57.345 -0.098 0.000 1.492 186 W CB 0.032 29.422 29.460 -0.118 0.000 1.336 186 W HN 0.545 nan 8.180 nan 0.000 0.371 187 R N 2.326 123.002 120.500 0.293 0.000 2.546 187 R HA 0.364 4.609 4.340 -0.158 0.000 0.266 187 R C 0.507 176.914 176.300 0.180 0.000 1.086 187 R CA -0.989 55.207 56.100 0.161 0.000 1.160 187 R CB 1.001 31.351 30.300 0.083 0.000 1.138 187 R HN 0.264 nan 8.270 nan 0.000 0.567 188 R N 0.352 120.903 120.500 0.084 0.000 2.522 188 R HA 0.017 4.263 4.340 -0.158 0.000 0.284 188 R C 0.341 176.693 176.300 0.087 0.000 1.032 188 R CA 1.471 57.612 56.100 0.067 0.000 1.049 188 R CB 0.041 30.360 30.300 0.031 0.000 0.956 188 R HN 0.912 nan 8.270 nan 0.000 0.422 189 G N 1.790 110.652 108.800 0.105 0.000 2.278 189 G HA2 -0.084 3.781 3.960 -0.158 0.000 0.210 189 G HA3 -0.084 3.781 3.960 -0.158 0.000 0.210 189 G C 0.308 175.274 174.900 0.110 0.000 1.000 189 G CA -0.350 44.801 45.100 0.086 0.000 0.635 189 G HN 1.415 nan 8.290 nan 0.000 0.495 190 G N -2.168 106.742 108.800 0.183 0.000 2.381 190 G HA2 0.468 4.333 3.960 -0.158 0.000 0.672 190 G HA3 0.468 4.333 3.960 -0.158 0.000 0.672 190 G C -0.937 173.980 174.900 0.028 0.000 1.324 190 G CA 0.418 45.620 45.100 0.170 0.000 0.975 190 G HN 1.789 nan 8.290 nan 0.000 0.593 191 V N 0.341 120.122 119.914 -0.220 0.000 2.709 191 V HA 0.672 4.698 4.120 -0.158 0.000 0.308 191 V C -1.271 174.668 176.094 -0.259 0.000 1.062 191 V CA -0.924 61.196 62.300 -0.301 0.000 0.901 191 V CB 2.011 33.502 31.823 -0.553 0.000 1.003 191 V HN 0.774 nan 8.190 nan 0.000 0.425 192 D N 5.359 125.659 120.400 -0.167 0.000 2.313 192 D HA 0.358 4.904 4.640 -0.158 0.000 0.239 192 D C -0.253 175.968 176.300 -0.131 0.000 1.142 192 D CA 0.160 54.082 54.000 -0.129 0.000 0.847 192 D CB 1.760 42.507 40.800 -0.088 0.000 1.082 192 D HN 0.337 nan 8.370 nan 0.000 0.480 193 V N 2.231 122.082 119.914 -0.106 0.000 2.383 193 V HA 0.246 4.271 4.120 -0.158 0.000 0.275 193 V C 0.466 176.554 176.094 -0.012 0.000 1.036 193 V CA -0.428 61.836 62.300 -0.060 0.000 0.889 193 V CB 1.412 33.252 31.823 0.028 0.000 0.985 193 V HN 0.402 nan 8.190 nan 0.000 0.459 194 S N 6.327 122.010 115.700 -0.029 0.000 2.437 194 S HA 0.675 5.051 4.470 -0.158 0.000 0.305 194 S C -0.440 174.161 174.600 0.002 0.000 1.109 194 S CA -0.503 57.682 58.200 -0.024 0.000 1.099 194 S CB 0.764 63.938 63.200 -0.043 0.000 1.004 194 S HN 0.511 nan 8.310 nan 0.000 0.475 195 L N 3.160 124.385 121.223 0.004 0.000 2.313 195 L HA 0.544 4.789 4.340 -0.158 0.000 0.283 195 L C -0.091 176.749 176.870 -0.050 0.000 1.013 195 L CA -0.564 54.286 54.840 0.017 0.000 0.816 195 L CB 1.659 43.742 42.059 0.040 0.000 1.236 195 L HN 0.463 nan 8.230 nan 0.000 0.419 196 T N 1.461 115.975 114.554 -0.066 0.000 2.797 196 T HA 0.240 4.495 4.350 -0.158 0.000 0.279 196 T C -0.258 174.274 174.700 -0.279 0.000 0.991 196 T CA -0.531 61.413 62.100 -0.259 0.000 0.979 196 T CB 1.419 70.019 68.868 -0.446 0.000 0.943 196 T HN 0.389 nan 8.240 nan 0.000 0.444 197 N N 2.172 120.684 118.700 -0.313 0.000 2.462 197 N HA 0.253 4.898 4.740 -0.158 0.000 0.242 197 N C -0.358 175.014 175.510 -0.230 0.000 1.010 197 N CA -0.892 52.057 53.050 -0.168 0.000 0.939 197 N CB 0.030 38.450 38.487 -0.112 0.000 1.127 197 N HN 0.462 nan 8.380 nan 0.000 0.509 198 F N 0.599 120.541 119.950 -0.013 0.000 2.765 198 F HA 0.145 4.577 4.527 -0.159 0.000 0.302 198 F C 1.616 177.523 175.800 0.179 0.000 1.111 198 F CA -0.312 57.686 58.000 -0.003 0.000 1.359 198 F CB -0.034 38.942 39.000 -0.040 0.000 1.097 198 F HN 0.345 nan 8.300 nan 0.000 0.577 199 S N -0.475 115.373 115.700 0.247 0.000 2.713 199 S HA 0.152 4.527 4.470 -0.158 0.000 0.277 199 S C 0.797 175.459 174.600 0.103 0.000 1.168 199 S CA -0.335 57.959 58.200 0.156 0.000 0.994 199 S CB 1.056 64.306 63.200 0.083 0.000 1.054 199 S HN 0.239 nan 8.310 nan 0.000 0.555 200 D N -0.876 119.545 120.400 0.035 0.000 2.339 200 D HA 0.102 4.648 4.640 -0.158 0.000 0.217 200 D C -0.055 176.243 176.300 -0.003 0.000 1.050 200 D CA 0.150 54.144 54.000 -0.010 0.000 0.856 200 D CB -0.133 40.652 40.800 -0.026 0.000 0.922 200 D HN 0.348 nan 8.370 nan 0.000 0.518 201 Q N 0.376 120.173 119.800 -0.005 0.000 2.312 201 Q HA 0.310 4.556 4.340 -0.158 0.000 0.263 201 Q C -0.467 175.475 176.000 -0.096 0.000 0.995 201 Q CA -0.328 55.458 55.803 -0.027 0.000 0.853 201 Q CB 2.027 30.757 28.738 -0.014 0.000 1.300 201 Q HN -0.021 nan 8.270 nan 0.000 0.448 202 T N 1.751 116.208 114.554 -0.163 0.000 2.817 202 T HA 0.207 4.462 4.350 -0.158 0.000 0.295 202 T C 0.168 174.567 174.700 -0.501 0.000 0.958 202 T CA -0.098 61.731 62.100 -0.451 0.000 1.157 202 T CB 0.248 68.739 68.868 -0.628 0.000 0.898 202 T HN 0.197 nan 8.240 nan 0.000 0.536 203 V N 5.175 124.769 119.914 -0.533 0.000 2.398 203 V HA 0.415 4.440 4.120 -0.158 0.000 0.286 203 V C -0.410 175.369 176.094 -0.526 0.000 1.026 203 V CA -0.782 61.296 62.300 -0.369 0.000 0.868 203 V CB 0.772 32.488 31.823 -0.179 0.000 0.982 203 V HN 0.764 nan 8.190 nan 0.000 0.443 204 F N 5.434 125.303 119.950 -0.134 0.000 2.361 204 F HA 0.529 4.962 4.527 -0.158 0.000 0.364 204 F C 0.129 175.876 175.800 -0.087 0.000 1.120 204 F CA -0.404 57.519 58.000 -0.128 0.000 1.102 204 F CB 0.991 39.925 39.000 -0.109 0.000 1.183 204 F HN 0.186 nan 8.300 nan 0.000 0.476 205 L N 4.176 125.418 121.223 0.032 0.000 2.287 205 L HA 0.418 4.664 4.340 -0.158 0.000 0.287 205 L C -0.373 176.493 176.870 -0.006 0.000 1.022 205 L CA -0.725 54.119 54.840 0.007 0.000 0.814 205 L CB 1.102 43.136 42.059 -0.041 0.000 1.217 205 L HN 0.510 nan 8.230 nan 0.000 0.420 206 N N 2.345 121.049 118.700 0.007 0.000 2.495 206 N HA 0.204 4.850 4.740 -0.158 0.000 0.280 206 N C -0.301 175.168 175.510 -0.069 0.000 1.168 206 N CA -0.577 52.461 53.050 -0.020 0.000 0.978 206 N CB 1.161 39.653 38.487 0.009 0.000 1.191 206 N HN 0.381 nan 8.380 nan 0.000 0.497 207 K N 1.033 121.342 120.400 -0.151 0.000 2.586 207 K HA -0.189 4.037 4.320 -0.158 0.000 0.280 207 K C -0.247 176.204 176.600 -0.248 0.000 0.972 207 K CA 0.879 56.962 56.287 -0.339 0.000 1.040 207 K CB 0.003 32.184 32.500 -0.533 0.000 0.870 207 K HN 0.683 nan 8.250 nan 0.000 0.497 208 Y N -1.828 118.480 120.300 0.015 0.000 4.894 208 Y HA -0.343 4.111 4.550 -0.160 0.000 0.270 208 Y C 0.465 176.405 175.900 0.067 0.000 0.930 208 Y CA 0.899 59.026 58.100 0.045 0.000 1.814 208 Y CB -1.391 37.092 38.460 0.038 0.000 1.235 208 Y HN 0.664 nan 8.280 nan 0.000 0.480 209 R N 3.072 123.666 120.500 0.156 0.000 2.570 209 R HA 0.277 4.522 4.340 -0.158 0.000 0.277 209 R C -0.125 176.297 176.300 0.204 0.000 1.039 209 R CA -0.088 56.099 56.100 0.145 0.000 1.065 209 R CB 0.444 30.799 30.300 0.092 0.000 0.964 209 R HN 0.135 nan 8.270 nan 0.000 0.428 210 R N 4.167 124.777 120.500 0.183 0.000 2.489 210 R HA 0.086 4.332 4.340 -0.158 0.000 0.287 210 R C 0.191 176.638 176.300 0.246 0.000 1.053 210 R CA 0.632 56.849 56.100 0.195 0.000 1.036 210 R CB 0.195 30.563 30.300 0.114 0.000 0.966 210 R HN 0.839 nan 8.270 nan 0.000 0.432 211 F N -0.007 119.961 119.950 0.030 0.000 2.831 211 F HA 0.340 4.783 4.527 -0.140 0.000 0.334 211 F C 0.043 175.854 175.800 0.018 0.000 1.071 211 F CA -0.769 57.238 58.000 0.012 0.000 1.172 211 F CB 0.464 39.459 39.000 -0.010 0.000 1.054 211 F HN 0.507 nan 8.300 nan 0.000 0.572 212 C N 0.598 119.572 119.300 -0.542 0.000 3.253 212 C HA 0.717 5.082 4.460 -0.158 0.000 0.362 212 C C -1.733 173.109 174.990 -0.246 0.000 1.487 212 C CA -0.735 58.019 59.018 -0.441 0.000 1.179 212 C CB 1.202 28.503 27.740 -0.731 0.000 1.660 212 C HN 0.699 nan 8.230 nan 0.000 0.438 213 Q N 1.072 120.801 119.800 -0.118 0.000 2.359 213 Q HA 0.746 4.991 4.340 -0.158 0.000 0.274 213 Q C -1.561 174.468 176.000 0.049 0.000 1.074 213 Q CA -0.702 55.096 55.803 -0.009 0.000 0.810 213 Q CB 2.098 30.856 28.738 0.033 0.000 1.342 213 Q HN 1.015 nan 8.270 nan 0.000 0.427 214 L N 2.458 123.733 121.223 0.087 0.000 2.276 214 L HA 0.623 4.869 4.340 -0.158 0.000 0.286 214 L C -1.526 175.397 176.870 0.087 0.000 1.061 214 L CA -0.279 54.624 54.840 0.106 0.000 0.807 214 L CB 1.660 43.801 42.059 0.136 0.000 1.177 214 L HN 0.626 nan 8.230 nan 0.000 0.429 215 V N 5.860 125.821 119.914 0.077 0.000 2.588 215 V HA 0.360 4.385 4.120 -0.158 0.000 0.304 215 V C -1.080 175.066 176.094 0.086 0.000 1.042 215 V CA -0.428 61.949 62.300 0.128 0.000 0.877 215 V CB 1.622 33.509 31.823 0.107 0.000 0.996 215 V HN 0.585 nan 8.190 nan 0.000 0.425 216 Y N 5.053 125.487 120.300 0.223 0.000 2.504 216 Y HA 0.505 4.957 4.550 -0.164 0.000 0.339 216 Y C 0.294 176.432 175.900 0.397 0.000 0.974 216 Y CA -0.369 57.879 58.100 0.247 0.000 1.232 216 Y CB 0.908 39.467 38.460 0.165 0.000 1.108 216 Y HN 0.427 nan 8.280 nan 0.000 0.509 217 L N 3.719 125.204 121.223 0.436 0.000 2.371 217 L HA 0.177 4.422 4.340 -0.158 0.000 0.272 217 L C 0.869 178.036 176.870 0.495 0.000 1.124 217 L CA -0.578 54.554 54.840 0.486 0.000 0.816 217 L CB 0.443 42.688 42.059 0.311 0.000 1.129 217 L HN 0.576 nan 8.230 nan 0.000 0.448 218 H N 4.027 123.351 119.070 0.425 0.000 3.001 218 H HA -0.067 4.392 4.556 -0.162 0.000 0.334 218 H C 0.790 176.111 175.328 -0.012 0.000 1.034 218 H CA 0.551 56.537 56.048 -0.103 0.000 1.420 218 H CB 1.018 30.712 29.762 -0.113 0.000 1.405 218 H HN 0.661 nan 8.280 nan 0.000 0.593 219 K N 4.461 124.608 120.400 -0.422 0.000 2.218 219 K HA -0.235 3.990 4.320 -0.158 0.000 0.205 219 K C 1.747 178.342 176.600 -0.008 0.000 1.046 219 K CA 1.652 57.849 56.287 -0.149 0.000 0.933 219 K CB -0.363 32.022 32.500 -0.192 0.000 0.728 219 K HN 0.684 nan 8.250 nan 0.000 0.454 220 H N 0.691 119.793 119.070 0.054 0.000 2.489 220 H HA -0.123 4.336 4.556 -0.160 0.000 0.295 220 H C 0.879 176.087 175.328 -0.200 0.000 1.082 220 H CA 1.274 57.270 56.048 -0.086 0.000 1.295 220 H CB 0.113 29.758 29.762 -0.195 0.000 1.380 220 H HN 0.436 nan 8.280 nan 0.000 0.548 221 H N -0.285 118.815 119.070 0.050 0.000 2.539 221 H HA 0.178 4.649 4.556 -0.142 0.000 0.267 221 H C 0.308 175.606 175.328 -0.049 0.000 0.982 221 H CA 0.183 56.214 56.048 -0.029 0.000 1.146 221 H CB 0.442 30.343 29.762 0.231 0.000 1.382 221 H HN 0.250 nan 8.280 nan 0.000 0.577 222 L N 0.405 121.633 121.223 0.009 0.000 2.341 222 L HA 0.436 4.682 4.340 -0.158 0.000 0.278 222 L C 0.268 177.077 176.870 -0.102 0.000 1.005 222 L CA -0.404 54.424 54.840 -0.019 0.000 0.818 222 L CB 2.510 44.576 42.059 0.011 0.000 1.259 222 L HN -0.112 nan 8.230 nan 0.000 0.418 223 T N -0.877 113.598 114.554 -0.132 0.000 2.843 223 T HA 0.302 4.557 4.350 -0.158 0.000 0.302 223 T C 0.512 175.083 174.700 -0.214 0.000 1.232 223 T CA -0.010 62.004 62.100 -0.144 0.000 1.009 223 T CB 1.770 70.569 68.868 -0.116 0.000 1.254 223 T HN 0.645 nan 8.240 nan 0.000 0.504 224 S N 1.127 116.633 115.700 -0.323 0.000 2.535 224 S HA 0.333 4.709 4.470 -0.158 0.000 0.214 224 S C 0.178 174.494 174.600 -0.472 0.000 0.980 224 S CA -0.355 57.592 58.200 -0.422 0.000 0.907 224 S CB -0.414 62.508 63.200 -0.463 0.000 0.790 224 S HN 0.520 nan 8.310 nan 0.000 0.510 225 F N 2.376 122.244 119.950 -0.136 0.000 2.424 225 F HA 0.417 4.848 4.527 -0.159 0.000 0.356 225 F C 0.058 175.783 175.800 -0.124 0.000 1.110 225 F CA -1.187 56.770 58.000 -0.071 0.000 1.161 225 F CB 0.273 39.240 39.000 -0.055 0.000 1.115 225 F HN 0.059 nan 8.300 nan 0.000 0.507 226 Y N 2.344 122.739 120.300 0.158 0.000 2.377 226 Y HA 0.389 4.846 4.550 -0.155 0.000 0.330 226 Y C 0.606 176.568 175.900 0.102 0.000 1.108 226 Y CA 0.106 58.267 58.100 0.101 0.000 1.308 226 Y CB 0.969 39.477 38.460 0.080 0.000 1.216 226 Y HN 0.654 nan 8.280 nan 0.000 0.518 227 S N 1.937 117.760 115.700 0.205 0.000 2.636 227 S HA 0.393 4.768 4.470 -0.158 0.000 0.266 227 S C -2.754 171.913 174.600 0.111 0.000 1.147 227 S CA -1.312 56.983 58.200 0.158 0.000 0.815 227 S CB 1.454 64.749 63.200 0.158 0.000 1.119 227 S HN 0.200 nan 8.310 nan 0.000 0.470 228 P HA 0.119 nan 4.420 nan 0.000 0.239 228 P C 0.510 177.718 177.300 -0.152 0.000 1.184 228 P CA 0.806 63.887 63.100 -0.031 0.000 0.760 228 P CB -0.349 31.274 31.700 -0.128 0.000 0.884 229 H N -1.707 117.307 119.070 -0.092 0.000 2.622 229 H HA 0.244 4.704 4.556 -0.159 0.000 0.269 229 H C 0.809 175.386 175.328 -1.251 0.000 0.977 229 H CA 0.374 56.111 56.048 -0.519 0.000 1.179 229 H CB 0.547 30.089 29.762 -0.366 0.000 1.458 229 H HN 0.213 nan 8.280 nan 0.000 0.531 230 S N 0.263 115.619 115.700 -0.574 0.000 2.667 230 S HA 0.466 4.842 4.470 -0.158 0.000 0.292 230 S C -1.239 173.415 174.600 0.090 0.000 1.126 230 S CA -0.927 56.998 58.200 -0.459 0.000 0.881 230 S CB 3.677 66.695 63.200 -0.303 0.000 1.132 230 S HN 0.111 nan 8.310 nan 0.000 0.492 231 D N -0.583 119.939 120.400 0.204 0.000 2.966 231 D HA 0.512 5.057 4.640 -0.158 0.000 0.222 231 D C 0.366 176.752 176.300 0.143 0.000 1.292 231 D CA -0.393 53.798 54.000 0.319 0.000 0.907 231 D CB 2.057 43.238 40.800 0.636 0.000 1.621 231 D HN 0.658 nan 8.370 nan 0.000 0.557 232 A N 2.287 125.182 122.820 0.125 0.000 2.209 232 A HA 0.184 4.410 4.320 -0.158 0.000 0.212 232 A C 1.776 179.412 177.584 0.086 0.000 1.158 232 A CA 1.251 53.334 52.037 0.078 0.000 0.742 232 A CB -0.258 18.846 19.000 0.173 0.000 0.790 232 A HN 0.562 nan 8.150 nan 0.000 0.472 233 G N -1.011 107.879 108.800 0.149 0.000 2.679 233 G HA2 0.116 3.981 3.960 -0.158 0.000 0.212 233 G HA3 0.116 3.981 3.960 -0.158 0.000 0.212 233 G C 1.117 175.981 174.900 -0.060 0.000 1.137 233 G CA 1.135 46.327 45.100 0.152 0.000 0.787 233 G HN 0.306 nan 8.290 nan 0.000 0.534 234 V N -0.217 119.552 119.914 -0.242 0.000 2.484 234 V HA 0.207 4.233 4.120 -0.158 0.000 0.236 234 V C 1.988 177.941 176.094 -0.234 0.000 1.062 234 V CA 0.900 62.971 62.300 -0.383 0.000 1.081 234 V CB -0.103 31.320 31.823 -0.665 0.000 0.751 234 V HN 0.229 nan 8.190 nan 0.000 0.484 235 L N -0.105 120.999 121.223 -0.199 0.000 2.906 235 L HA 0.677 4.922 4.340 -0.158 0.000 0.255 235 L C 0.709 177.496 176.870 -0.137 0.000 1.166 235 L CA 0.736 55.445 54.840 -0.218 0.000 0.977 235 L CB 0.540 42.466 42.059 -0.222 0.000 1.313 235 L HN 0.518 nan 8.230 nan 0.000 0.549 236 G N 0.523 109.272 108.800 -0.086 0.000 2.592 236 G HA2 -0.140 3.725 3.960 -0.158 0.000 0.684 236 G HA3 -0.140 3.725 3.960 -0.158 0.000 0.684 236 G C -2.511 172.372 174.900 -0.029 0.000 1.291 236 G CA -0.308 44.767 45.100 -0.043 0.000 0.891 236 G HN -0.105 nan 8.290 nan 0.000 0.544 237 P HA 0.059 nan 4.420 nan 0.000 0.235 237 P C 1.458 178.750 177.300 -0.012 0.000 1.177 237 P CA 0.723 63.849 63.100 0.043 0.000 0.785 237 P CB 0.212 31.980 31.700 0.114 0.000 0.885 238 R N 0.393 120.871 120.500 -0.035 0.000 2.075 238 R HA 0.111 4.357 4.340 -0.158 0.000 0.226 238 R C 0.222 176.464 176.300 -0.096 0.000 1.114 238 R CA 0.928 56.994 56.100 -0.057 0.000 0.972 238 R CB 0.055 30.326 30.300 -0.047 0.000 0.869 238 R HN -0.019 nan 8.270 nan 0.000 0.437 239 S N 1.467 117.111 115.700 -0.093 0.000 2.426 239 S HA 0.294 4.669 4.470 -0.158 0.000 0.236 239 S C -1.059 173.486 174.600 -0.093 0.000 1.368 239 S CA -0.650 57.496 58.200 -0.091 0.000 1.154 239 S CB 1.011 64.167 63.200 -0.073 0.000 1.037 239 S HN 0.064 nan 8.310 nan 0.000 0.481 240 L N 2.781 123.916 121.223 -0.146 0.000 2.426 240 L HA 0.384 4.629 4.340 -0.158 0.000 0.271 240 L C -0.033 176.812 176.870 -0.042 0.000 1.169 240 L CA -0.041 54.708 54.840 -0.152 0.000 0.836 240 L CB -0.039 41.827 42.059 -0.321 0.000 1.112 240 L HN 0.531 nan 8.230 nan 0.000 0.465 241 F N 4.131 123.995 119.950 -0.143 0.000 2.424 241 F HA 0.385 4.841 4.527 -0.119 0.000 0.356 241 F C 0.387 176.145 175.800 -0.071 0.000 1.110 241 F CA -0.526 57.418 58.000 -0.093 0.000 1.161 241 F CB 0.294 39.194 39.000 -0.165 0.000 1.115 241 F HN 0.420 nan 8.300 nan 0.000 0.507 242 R N 8.033 128.148 120.500 -0.643 0.000 2.272 242 R HA 0.283 4.528 4.340 -0.158 0.000 0.323 242 R C -1.141 174.684 176.300 -0.792 0.000 1.002 242 R CA -0.762 54.850 56.100 -0.813 0.000 0.900 242 R CB 0.364 30.320 30.300 -0.574 0.000 1.151 242 R HN 0.787 nan 8.270 nan 0.000 0.507 243 W N 3.274 124.168 121.300 -0.677 0.000 2.093 243 W HA 0.514 5.076 4.660 -0.164 0.000 0.352 243 W C -0.134 176.471 176.519 0.144 0.000 1.294 243 W CA -0.829 56.283 57.345 -0.388 0.000 1.290 243 W CB 0.253 29.660 29.460 -0.088 0.000 1.149 243 W HN 0.511 nan 8.180 nan 0.000 0.606 244 A N 1.554 124.686 122.820 0.521 0.000 2.483 244 A HA 0.291 4.517 4.320 -0.158 0.000 0.238 244 A C 0.191 178.017 177.584 0.402 0.000 1.070 244 A CA -0.310 52.036 52.037 0.516 0.000 0.770 244 A CB -0.164 19.166 19.000 0.551 0.000 1.008 244 A HN 0.601 nan 8.150 nan 0.000 0.497 245 S N 1.413 117.276 115.700 0.273 0.000 3.483 245 S HA 0.310 4.685 4.470 -0.158 0.000 0.274 245 S C -0.178 174.520 174.600 0.162 0.000 1.289 245 S CA -0.479 57.863 58.200 0.237 0.000 0.938 245 S CB -0.786 62.507 63.200 0.155 0.000 1.453 245 S HN 0.651 nan 8.310 nan 0.000 0.494 246 c N 1.616 120.304 118.600 0.146 0.000 2.401 246 c HA 0.689 5.164 4.570 -0.158 0.000 0.356 246 c C 0.976 175.080 174.090 0.024 0.000 1.192 246 c CA -0.846 55.496 56.329 0.021 0.000 2.028 246 c CB 1.215 43.646 42.510 -0.131 0.000 2.344 246 c HN 0.506 nan 8.230 nan 0.000 0.525 247 T N 1.328 115.872 114.554 -0.015 0.000 2.795 247 T HA 0.451 4.706 4.350 -0.158 0.000 0.282 247 T C -0.592 174.008 174.700 -0.167 0.000 0.980 247 T CA 0.044 62.117 62.100 -0.044 0.000 1.012 247 T CB 0.269 69.073 68.868 -0.107 0.000 0.936 247 T HN 0.343 nan 8.240 nan 0.000 0.457 248 F N 2.562 122.466 119.950 -0.075 0.000 2.456 248 F HA 0.265 4.693 4.527 -0.166 0.000 0.358 248 F C 1.091 176.915 175.800 0.040 0.000 1.095 248 F CA -0.268 57.718 58.000 -0.022 0.000 1.216 248 F CB 0.626 39.524 39.000 -0.171 0.000 1.125 248 F HN 0.466 nan 8.300 nan 0.000 0.549 249 E N 4.032 124.403 120.200 0.284 0.000 2.182 249 E HA 0.124 4.379 4.350 -0.158 0.000 0.258 249 E C -0.950 175.756 176.600 0.177 0.000 0.879 249 E CA -0.623 55.877 56.400 0.166 0.000 0.754 249 E CB 0.947 30.683 29.700 0.060 0.000 1.162 249 E HN 0.680 nan 8.360 nan 0.000 0.419 250 E N 3.489 123.691 120.200 0.003 0.000 2.324 250 E HA 0.158 4.413 4.350 -0.158 0.000 0.271 250 E C -1.070 175.412 176.600 -0.197 0.000 1.028 250 E CA -0.237 55.913 56.400 -0.416 0.000 0.890 250 E CB 0.900 30.357 29.700 -0.404 0.000 1.004 250 E HN 0.230 nan 8.360 nan 0.000 0.431 251 V N 7.862 127.649 119.914 -0.211 0.000 2.320 251 V HA 0.156 4.181 4.120 -0.158 0.000 0.268 251 V C -1.934 174.092 176.094 -0.114 0.000 1.021 251 V CA -1.217 61.023 62.300 -0.099 0.000 0.813 251 V CB 1.109 32.913 31.823 -0.032 0.000 1.054 251 V HN 0.706 nan 8.190 nan 0.000 0.444 252 P HA -0.177 nan 4.420 nan 0.000 0.217 252 P C 1.931 179.166 177.300 -0.108 0.000 1.148 252 P CA 1.745 64.781 63.100 -0.107 0.000 0.828 252 P CB 0.227 31.877 31.700 -0.084 0.000 0.783 253 S N -0.673 114.972 115.700 -0.092 0.000 2.440 253 S HA -0.152 4.223 4.470 -0.158 0.000 0.238 253 S C 1.821 176.340 174.600 -0.134 0.000 1.010 253 S CA 1.027 59.168 58.200 -0.098 0.000 0.972 253 S CB -1.611 61.548 63.200 -0.068 0.000 0.774 253 S HN 0.119 nan 8.310 nan 0.000 0.501 254 L N 1.071 122.219 121.223 -0.126 0.000 2.265 254 L HA 0.113 4.358 4.340 -0.158 0.000 0.215 254 L C 1.677 178.287 176.870 -0.433 0.000 1.117 254 L CA 0.467 55.216 54.840 -0.152 0.000 0.782 254 L CB -1.077 40.975 42.059 -0.011 0.000 0.914 254 L HN 0.413 nan 8.230 nan 0.000 0.441 255 A N 0.524 123.063 122.820 -0.469 0.000 2.425 255 A HA 0.487 4.712 4.320 -0.158 0.000 0.249 255 A C 0.219 177.373 177.584 -0.717 0.000 1.084 255 A CA 0.107 51.632 52.037 -0.854 0.000 0.781 255 A CB 0.476 19.286 19.000 -0.316 0.000 1.019 255 A HN 0.083 nan 8.150 nan 0.000 0.490 256 M N 0.000 119.073 119.600 -0.879 0.000 2.572 256 M HA 0.000 4.385 4.480 -0.158 0.000 0.227 256 M CA 0.000 55.082 55.300 -0.364 0.000 0.988 256 M CB 0.000 32.444 32.600 -0.260 0.000 1.302 256 M HN 0.000 nan 8.290 nan 0.000 0.411