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 2chg_1_C DATA FIRST_RESID 4 DATA SEQUENCE FEIWVEKYRP RTLDEVVGQD EVIQRLKGYV ERKNIPHLLF SGPPGTGKTA DATA SEQUENCE TAIALARDLF GENWRDNFIE MNASDERGID VVRHKIKEFA RTAPIGGAPF DATA SEQUENCE KIIFLDEADA LTADAQAALR RTMEMYSKSC RFILSCNYVS RIIEPIQSRC DATA SEQUENCE AVFRFKPVPK EAMKKRLLEI CEKEGVKITE DGLEALIYIS GGDFRKAINA DATA SEQUENCE LQGAAAIGEV VDADTIYQIT A 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 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.824 175.800 0.039 0.000 0.967 4 F CA 0.000 58.015 58.000 0.025 0.000 1.383 4 F CB 0.000 39.010 39.000 0.016 0.000 1.145 5 E N 7.226 126.938 120.200 -0.814 0.000 2.597 5 E HA 0.431 4.781 4.350 -0.000 0.000 0.310 5 E C -1.981 174.351 176.600 -0.448 0.000 0.970 5 E CA -0.596 55.495 56.400 -0.515 0.000 0.819 5 E CB 1.518 31.144 29.700 -0.123 0.000 1.267 5 E HN 0.773 nan 8.360 nan 0.000 0.411 6 I N 0.947 121.303 120.570 -0.357 0.000 2.406 6 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 6 I C 0.494 176.698 176.117 0.145 0.000 0.999 6 I CA -0.895 60.330 61.300 -0.126 0.000 1.124 6 I CB 0.842 38.767 38.000 -0.124 0.000 1.289 6 I HN 0.542 nan 8.210 nan 0.000 0.441 7 W N 3.482 124.779 121.300 -0.004 0.000 2.392 7 W HA -0.044 4.616 4.660 -0.000 0.000 0.279 7 W C 2.133 178.730 176.519 0.130 0.000 1.225 7 W CA 0.246 57.670 57.345 0.133 0.000 1.233 7 W CB -0.625 28.977 29.460 0.237 0.000 1.122 7 W HN 0.449 nan 8.180 nan 0.000 0.561 8 V N 0.477 120.558 119.914 0.279 0.000 2.720 8 V HA -0.220 3.900 4.120 -0.000 0.000 0.256 8 V C 2.110 178.253 176.094 0.082 0.000 1.082 8 V CA 1.836 64.235 62.300 0.165 0.000 1.101 8 V CB -0.169 31.729 31.823 0.124 0.000 0.693 8 V HN 0.032 nan 8.190 nan 0.000 0.479 9 E N -0.929 119.299 120.200 0.046 0.000 2.290 9 E HA -0.010 4.340 4.350 -0.000 0.000 0.197 9 E C 2.077 178.616 176.600 -0.101 0.000 0.948 9 E CA 0.196 56.586 56.400 -0.017 0.000 0.895 9 E CB 0.020 29.711 29.700 -0.015 0.000 0.865 9 E HN 0.477 nan 8.360 nan 0.000 0.486 10 K N 0.076 120.378 120.400 -0.162 0.000 2.147 10 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 10 K C 0.505 176.642 176.600 -0.772 0.000 1.049 10 K CA 1.124 57.126 56.287 -0.474 0.000 0.936 10 K CB 0.081 32.226 32.500 -0.592 0.000 0.722 10 K HN 0.088 nan 8.250 nan 0.000 0.446 11 Y N 0.262 120.516 120.300 -0.077 0.000 2.734 11 Y HA 0.214 4.764 4.550 0.000 0.000 0.278 11 Y C -0.168 175.659 175.900 -0.122 0.000 1.108 11 Y CA -0.793 57.239 58.100 -0.114 0.000 1.211 11 Y CB 0.488 38.873 38.460 -0.124 0.000 1.182 11 Y HN -0.092 nan 8.280 nan 0.000 0.547 12 R N 2.180 122.644 120.500 -0.060 0.000 2.389 12 R HA 0.249 4.589 4.340 -0.000 0.000 0.295 12 R C -2.645 173.575 176.300 -0.134 0.000 1.075 12 R CA -1.536 54.506 56.100 -0.097 0.000 1.005 12 R CB 0.324 30.568 30.300 -0.093 0.000 0.987 12 R HN -0.033 nan 8.270 nan 0.000 0.452 13 P HA -0.065 nan 4.420 nan 0.000 0.261 13 P C -0.487 176.684 177.300 -0.214 0.000 1.165 13 P CA 0.382 63.380 63.100 -0.170 0.000 0.759 13 P CB 0.548 32.143 31.700 -0.174 0.000 0.772 14 R N 0.293 120.672 120.500 -0.202 0.000 2.335 14 R HA 0.208 4.548 4.340 -0.000 0.000 0.210 14 R C 0.585 176.732 176.300 -0.254 0.000 0.892 14 R CA 0.456 56.410 56.100 -0.244 0.000 1.048 14 R CB 0.626 30.819 30.300 -0.177 0.000 1.067 14 R HN 0.482 nan 8.270 nan 0.000 0.524 15 T N -1.517 112.915 114.554 -0.202 0.000 2.853 15 T HA 0.147 4.497 4.350 -0.000 0.000 0.311 15 T C 0.175 174.787 174.700 -0.147 0.000 1.307 15 T CA -0.771 61.224 62.100 -0.174 0.000 1.019 15 T CB 1.054 69.845 68.868 -0.129 0.000 1.264 15 T HN -0.162 nan 8.240 nan 0.000 0.497 16 L N 1.967 123.113 121.223 -0.127 0.000 2.043 16 L HA -0.022 4.317 4.340 -0.000 0.000 0.212 16 L C 2.133 178.950 176.870 -0.088 0.000 1.075 16 L CA 1.951 56.729 54.840 -0.102 0.000 0.752 16 L CB -0.826 41.185 42.059 -0.079 0.000 0.891 16 L HN 0.727 nan 8.230 nan 0.000 0.432 17 D N -0.626 119.727 120.400 -0.079 0.000 2.309 17 D HA -0.154 4.486 4.640 -0.000 0.000 0.212 17 D C 1.861 178.118 176.300 -0.071 0.000 0.968 17 D CA 0.675 54.635 54.000 -0.066 0.000 0.882 17 D CB 0.167 40.933 40.800 -0.056 0.000 0.918 17 D HN 0.515 nan 8.370 nan 0.000 0.503 18 E N 0.103 120.250 120.200 -0.088 0.000 2.478 18 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 18 E C 0.750 177.284 176.600 -0.111 0.000 1.045 18 E CA -0.166 56.177 56.400 -0.096 0.000 0.868 18 E CB 0.876 30.512 29.700 -0.107 0.000 0.885 18 E HN 0.016 nan 8.360 nan 0.000 0.505 19 V N 0.966 120.820 119.914 -0.102 0.000 2.530 19 V HA 0.219 4.339 4.120 -0.000 0.000 0.282 19 V C -0.194 175.866 176.094 -0.057 0.000 1.048 19 V CA -0.351 61.893 62.300 -0.092 0.000 0.997 19 V CB 1.373 33.157 31.823 -0.066 0.000 0.987 19 V HN -0.203 nan 8.190 nan 0.000 0.477 20 V N 6.246 126.139 119.914 -0.036 0.000 2.667 20 V HA 0.810 4.930 4.120 -0.000 0.000 0.308 20 V C 1.150 177.300 176.094 0.094 0.000 1.048 20 V CA 0.669 62.986 62.300 0.029 0.000 0.928 20 V CB 1.300 33.153 31.823 0.051 0.000 1.004 20 V HN 1.544 nan 8.190 nan 0.000 0.444 21 G N 3.395 112.237 108.800 0.070 0.000 2.179 21 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.260 21 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.260 21 G C 0.240 175.150 174.900 0.017 0.000 0.977 21 G CA 0.284 45.425 45.100 0.069 0.000 0.641 21 G HN 0.602 nan 8.290 nan 0.000 0.533 22 Q N 0.180 119.960 119.800 -0.033 0.000 2.215 22 Q HA 0.233 4.573 4.340 -0.000 0.000 0.337 22 Q C 0.677 176.587 176.000 -0.149 0.000 0.887 22 Q CA -0.128 55.593 55.803 -0.136 0.000 1.134 22 Q CB 0.663 29.264 28.738 -0.228 0.000 1.303 22 Q HN 0.360 nan 8.270 nan 0.000 0.421 23 D N 1.459 121.806 120.400 -0.087 0.000 2.116 23 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 23 D C 1.666 177.920 176.300 -0.076 0.000 0.998 23 D CA 1.154 55.112 54.000 -0.070 0.000 0.836 23 D CB 0.355 41.129 40.800 -0.044 0.000 0.951 23 D HN 0.293 nan 8.370 nan 0.000 0.449 24 E N 0.662 120.814 120.200 -0.079 0.000 2.114 24 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 24 E C 2.122 178.692 176.600 -0.050 0.000 1.008 24 E CA 0.925 57.287 56.400 -0.064 0.000 0.810 24 E CB -0.087 29.571 29.700 -0.070 0.000 0.739 24 E HN 0.125 nan 8.360 nan 0.000 0.456 25 V N 1.425 121.265 119.914 -0.124 0.000 2.323 25 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 25 V C 2.566 178.619 176.094 -0.069 0.000 1.041 25 V CA 1.245 63.487 62.300 -0.097 0.000 1.025 25 V CB -0.389 31.103 31.823 -0.551 0.000 0.656 25 V HN 0.247 nan 8.190 nan 0.000 0.451 26 I N 0.001 120.496 120.570 -0.125 0.000 2.179 26 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 26 I C 2.662 178.760 176.117 -0.031 0.000 1.088 26 I CA 1.488 62.737 61.300 -0.084 0.000 1.357 26 I CB -1.474 36.474 38.000 -0.086 0.000 1.051 26 I HN 0.352 nan 8.210 nan 0.000 0.409 27 Q N 0.679 120.464 119.800 -0.024 0.000 2.077 27 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 27 Q C 2.378 178.383 176.000 0.008 0.000 0.989 27 Q CA 1.557 57.352 55.803 -0.014 0.000 0.853 27 Q CB -0.604 28.121 28.738 -0.021 0.000 0.907 27 Q HN 0.506 nan 8.270 nan 0.000 0.418 28 R N -0.409 120.128 120.500 0.062 0.000 2.148 28 R HA -0.065 4.275 4.340 -0.000 0.000 0.227 28 R C 2.063 178.463 176.300 0.167 0.000 1.103 28 R CA 0.515 56.685 56.100 0.117 0.000 0.983 28 R CB -0.100 30.360 30.300 0.266 0.000 0.874 28 R HN 0.112 nan 8.270 nan 0.000 0.451 29 L N 0.987 122.322 121.223 0.186 0.000 2.162 29 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 29 L C 1.697 178.656 176.870 0.149 0.000 1.086 29 L CA 1.651 56.622 54.840 0.218 0.000 0.778 29 L CB -0.276 41.791 42.059 0.014 0.000 0.928 29 L HN -0.052 nan 8.230 nan 0.000 0.446 30 K N -0.822 119.607 120.400 0.048 0.000 2.152 30 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 30 K C 1.928 178.533 176.600 0.008 0.000 1.048 30 K CA 1.213 57.510 56.287 0.017 0.000 0.933 30 K CB -0.588 31.905 32.500 -0.012 0.000 0.721 30 K HN 0.454 nan 8.250 nan 0.000 0.447 31 G N -0.111 108.661 108.800 -0.046 0.000 2.470 31 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 31 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 31 G C 0.987 175.825 174.900 -0.103 0.000 1.121 31 G CA 0.636 45.666 45.100 -0.116 0.000 0.766 31 G HN 0.232 nan 8.290 nan 0.000 0.553 32 Y N -0.118 120.214 120.300 0.055 0.000 2.365 32 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 32 Y C 2.827 178.757 175.900 0.051 0.000 1.119 32 Y CA 0.529 58.668 58.100 0.066 0.000 1.203 32 Y CB -0.459 38.051 38.460 0.082 0.000 1.026 32 Y HN 0.108 nan 8.280 nan 0.000 0.549 33 V N -0.438 119.579 119.914 0.172 0.000 2.515 33 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 33 V C 1.707 177.839 176.094 0.063 0.000 1.058 33 V CA 2.025 64.377 62.300 0.086 0.000 1.064 33 V CB -0.252 31.586 31.823 0.026 0.000 0.675 33 V HN 0.377 nan 8.190 nan 0.000 0.461 34 E N 0.094 120.326 120.200 0.052 0.000 2.038 34 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 34 E C 2.313 178.946 176.600 0.056 0.000 1.000 34 E CA 1.534 57.956 56.400 0.036 0.000 0.803 34 E CB -0.225 29.484 29.700 0.014 0.000 0.750 34 E HN 0.413 nan 8.360 nan 0.000 0.448 35 R N 0.708 121.257 120.500 0.082 0.000 2.357 35 R HA -0.009 4.331 4.340 -0.000 0.000 0.202 35 R C 0.385 176.764 176.300 0.131 0.000 1.047 35 R CA 0.373 56.537 56.100 0.106 0.000 1.034 35 R CB -0.210 30.171 30.300 0.136 0.000 0.875 35 R HN 0.195 nan 8.270 nan 0.000 0.473 36 K N 0.453 120.929 120.400 0.127 0.000 3.020 36 K HA -0.218 4.102 4.320 -0.000 0.000 0.266 36 K C -0.300 176.432 176.600 0.220 0.000 1.067 36 K CA 0.875 57.237 56.287 0.124 0.000 0.780 36 K CB -0.954 31.593 32.500 0.077 0.000 1.220 36 K HN 0.176 nan 8.250 nan 0.000 0.483 37 N N 0.381 119.253 118.700 0.286 0.000 2.431 37 N HA 0.457 5.197 4.740 -0.000 0.000 0.275 37 N C -1.401 174.233 175.510 0.208 0.000 1.091 37 N CA -0.849 52.420 53.050 0.366 0.000 0.922 37 N CB 1.238 39.893 38.487 0.281 0.000 1.666 37 N HN 0.192 nan 8.380 nan 0.000 0.484 38 I N -0.393 120.171 120.570 -0.010 0.000 2.785 38 I HA 0.787 4.956 4.170 -0.000 0.000 0.302 38 I C -2.484 173.420 176.117 -0.355 0.000 1.069 38 I CA -2.154 58.962 61.300 -0.306 0.000 1.045 38 I CB 2.581 40.382 38.000 -0.332 0.000 1.236 38 I HN 0.268 nan 8.210 nan 0.000 0.429 39 P HA 0.193 nan 4.420 nan 0.000 0.279 39 P C -0.874 176.273 177.300 -0.254 0.000 1.282 39 P CA -0.119 62.804 63.100 -0.294 0.000 0.788 39 P CB 0.307 31.924 31.700 -0.138 0.000 1.139 40 H N -0.510 118.540 119.070 -0.034 0.000 2.871 40 H HA 0.205 4.761 4.556 -0.000 0.000 0.355 40 H C 0.001 175.356 175.328 0.046 0.000 1.092 40 H CA 0.327 56.386 56.048 0.018 0.000 1.420 40 H CB -0.164 29.646 29.762 0.079 0.000 1.400 40 H HN 0.174 nan 8.280 nan 0.000 0.604 41 L N 2.668 123.994 121.223 0.171 0.000 2.354 41 L HA 0.338 4.678 4.340 -0.000 0.000 0.269 41 L C -0.158 176.812 176.870 0.166 0.000 1.005 41 L CA -0.322 54.633 54.840 0.192 0.000 0.819 41 L CB 1.794 43.869 42.059 0.027 0.000 1.311 41 L HN 0.436 nan 8.230 nan 0.000 0.423 42 L N 3.451 124.890 121.223 0.359 0.000 2.342 42 L HA 0.483 4.823 4.340 -0.000 0.000 0.276 42 L C -1.282 175.958 176.870 0.618 0.000 0.997 42 L CA -0.214 54.817 54.840 0.320 0.000 0.838 42 L CB 0.940 43.144 42.059 0.243 0.000 1.224 42 L HN 0.463 nan 8.230 nan 0.000 0.416 43 F N 2.901 123.005 119.950 0.257 0.000 2.391 43 F HA 0.257 4.785 4.527 0.000 0.000 0.359 43 F C 0.617 176.523 175.800 0.177 0.000 1.122 43 F CA -0.505 57.677 58.000 0.304 0.000 1.120 43 F CB 1.971 41.062 39.000 0.151 0.000 1.142 43 F HN 0.403 nan 8.300 nan 0.000 0.483 44 S N 2.996 118.950 115.700 0.423 0.000 2.503 44 S HA 0.918 5.388 4.470 -0.000 0.000 0.301 44 S C -0.275 174.433 174.600 0.179 0.000 1.087 44 S CA -0.120 58.211 58.200 0.219 0.000 1.042 44 S CB 1.660 64.969 63.200 0.183 0.000 1.043 44 S HN 1.041 nan 8.310 nan 0.000 0.489 45 G N 3.689 112.496 108.800 0.012 0.000 2.368 45 G HA2 0.252 4.212 3.960 -0.000 0.000 0.302 45 G HA3 0.252 4.212 3.960 -0.000 0.000 0.302 45 G C -3.631 171.218 174.900 -0.085 0.000 1.329 45 G CA -0.892 44.196 45.100 -0.019 0.000 0.935 45 G HN 0.580 nan 8.290 nan 0.000 0.590 46 P HA 0.317 nan 4.420 nan 0.000 0.271 46 P C -2.446 174.844 177.300 -0.016 0.000 1.233 46 P CA -0.789 62.281 63.100 -0.050 0.000 0.789 46 P CB -0.035 31.661 31.700 -0.007 0.000 0.951 47 P HA 0.134 nan 4.420 nan 0.000 0.271 47 P C 0.775 178.094 177.300 0.032 0.000 1.216 47 P CA 0.842 63.952 63.100 0.016 0.000 0.776 47 P CB 0.130 31.846 31.700 0.027 0.000 0.881 48 G N 1.956 110.780 108.800 0.040 0.000 2.143 48 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.249 48 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.249 48 G C 0.778 175.741 174.900 0.105 0.000 0.981 48 G CA 0.580 45.722 45.100 0.070 0.000 0.665 48 G HN 0.635 nan 8.290 nan 0.000 0.528 49 T N -2.372 112.234 114.554 0.087 0.000 3.100 49 T HA 0.451 4.800 4.350 -0.000 0.000 0.253 49 T C 2.002 176.821 174.700 0.198 0.000 1.118 49 T CA 1.423 63.617 62.100 0.157 0.000 1.058 49 T CB 0.485 69.459 68.868 0.177 0.000 0.953 49 T HN 2.148 nan 8.240 nan 0.000 0.515 50 G N 1.318 110.168 108.800 0.083 0.000 2.145 50 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.145 50 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.145 50 G C 0.685 175.544 174.900 -0.069 0.000 1.017 50 G CA 0.071 45.206 45.100 0.058 0.000 0.682 50 G HN 0.459 nan 8.290 nan 0.000 0.504 51 K N -0.154 120.059 120.400 -0.312 0.000 2.026 51 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 51 K C 2.530 179.105 176.600 -0.042 0.000 1.048 51 K CA 1.877 57.916 56.287 -0.413 0.000 0.929 51 K CB -0.307 31.974 32.500 -0.365 0.000 0.713 51 K HN 0.326 nan 8.250 nan 0.000 0.439 52 T N 1.369 115.848 114.554 -0.125 0.000 2.708 52 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 52 T C 2.087 176.618 174.700 -0.282 0.000 1.037 52 T CA 1.389 63.244 62.100 -0.408 0.000 1.146 52 T CB -0.335 68.421 68.868 -0.188 0.000 0.865 52 T HN 0.335 nan 8.240 nan 0.000 0.435 53 A N 1.448 124.180 122.820 -0.147 0.000 1.892 53 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 53 A C 2.603 180.105 177.584 -0.136 0.000 1.188 53 A CA 2.561 54.514 52.037 -0.139 0.000 0.631 53 A CB -1.390 17.548 19.000 -0.103 0.000 0.822 53 A HN 0.575 nan 8.150 nan 0.000 0.447 54 T N -1.597 112.937 114.554 -0.033 0.000 2.951 54 T HA 0.128 4.478 4.350 -0.000 0.000 0.268 54 T C 1.867 176.593 174.700 0.043 0.000 1.073 54 T CA 1.728 63.842 62.100 0.024 0.000 1.134 54 T CB -0.431 68.499 68.868 0.102 0.000 0.884 54 T HN 0.567 nan 8.240 nan 0.000 0.479 55 A N 1.099 123.948 122.820 0.048 0.000 1.898 55 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 55 A C 2.351 179.746 177.584 -0.315 0.000 1.181 55 A CA 1.370 53.372 52.037 -0.058 0.000 0.620 55 A CB -0.700 18.093 19.000 -0.344 0.000 0.819 55 A HN 0.628 nan 8.150 nan 0.000 0.442 56 I N -0.450 119.838 120.570 -0.469 0.000 2.286 56 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 56 I C 2.975 178.672 176.117 -0.700 0.000 1.104 56 I CA 0.900 61.736 61.300 -0.773 0.000 1.397 56 I CB -0.312 37.333 38.000 -0.593 0.000 1.072 56 I HN 0.350 nan 8.210 nan 0.000 0.417 57 A N 0.919 123.471 122.820 -0.448 0.000 1.883 57 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 57 A C 2.386 179.775 177.584 -0.325 0.000 1.186 57 A CA 1.408 53.224 52.037 -0.367 0.000 0.624 57 A CB -0.898 17.962 19.000 -0.234 0.000 0.822 57 A HN 0.438 nan 8.150 nan 0.000 0.444 58 L N -0.618 120.459 121.223 -0.244 0.000 2.042 58 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 58 L C 2.732 179.434 176.870 -0.281 0.000 1.076 58 L CA 2.115 56.844 54.840 -0.185 0.000 0.749 58 L CB -0.823 41.194 42.059 -0.070 0.000 0.893 58 L HN 0.432 nan 8.230 nan 0.000 0.432 59 A N 0.005 122.601 122.820 -0.375 0.000 1.930 59 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 59 A C 2.245 179.616 177.584 -0.354 0.000 1.175 59 A CA 1.305 53.105 52.037 -0.396 0.000 0.627 59 A CB -0.426 18.375 19.000 -0.331 0.000 0.815 59 A HN 0.473 nan 8.150 nan 0.000 0.443 60 R N -0.324 119.878 120.500 -0.496 0.000 2.075 60 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 60 R C 1.495 177.656 176.300 -0.233 0.000 1.126 60 R CA 1.328 57.160 56.100 -0.448 0.000 0.963 60 R CB -0.409 29.448 30.300 -0.739 0.000 0.858 60 R HN 0.423 nan 8.270 nan 0.000 0.435 61 D N 0.948 121.203 120.400 -0.240 0.000 2.144 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 61 D C 1.954 178.175 176.300 -0.132 0.000 0.984 61 D CA 1.073 54.981 54.000 -0.154 0.000 0.834 61 D CB -0.084 40.637 40.800 -0.133 0.000 0.955 61 D HN 0.178 nan 8.370 nan 0.000 0.465 62 L N -1.081 120.000 121.223 -0.237 0.000 2.156 62 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 62 L C 1.862 178.659 176.870 -0.123 0.000 1.095 62 L CA 0.853 55.519 54.840 -0.290 0.000 0.770 62 L CB -0.134 41.564 42.059 -0.601 0.000 0.914 62 L HN 0.020 nan 8.230 nan 0.000 0.439 63 F N -1.504 118.457 119.950 0.019 0.000 2.727 63 F HA 0.313 4.840 4.527 0.001 0.000 0.302 63 F C 1.637 177.475 175.800 0.063 0.000 1.107 63 F CA 0.019 58.045 58.000 0.043 0.000 1.277 63 F CB 0.518 39.597 39.000 0.131 0.000 1.079 63 F HN 0.149 nan 8.300 nan 0.000 0.594 64 G N 1.375 110.303 108.800 0.214 0.000 2.539 64 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 64 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 64 G C 0.506 175.556 174.900 0.250 0.000 1.233 64 G CA 0.222 45.416 45.100 0.155 0.000 0.936 64 G HN 0.285 nan 8.290 nan 0.000 0.571 65 E N 0.815 121.131 120.200 0.193 0.000 2.268 65 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 65 E C 1.821 178.540 176.600 0.198 0.000 0.995 65 E CA 0.679 57.212 56.400 0.223 0.000 0.836 65 E CB -0.199 29.571 29.700 0.116 0.000 0.763 65 E HN 0.473 nan 8.360 nan 0.000 0.491 66 N N 1.073 119.863 118.700 0.149 0.000 2.421 66 N HA -0.047 4.693 4.740 -0.000 0.000 0.201 66 N C 1.387 176.928 175.510 0.052 0.000 1.198 66 N CA -0.062 53.014 53.050 0.042 0.000 0.838 66 N CB 0.042 38.526 38.487 -0.005 0.000 1.011 66 N HN 0.413 nan 8.380 nan 0.000 0.463 67 W N 1.436 122.794 121.300 0.096 0.000 2.388 67 W HA -0.032 4.628 4.660 0.000 0.000 0.294 67 W C 1.324 177.962 176.519 0.199 0.000 1.212 67 W CA 0.225 57.698 57.345 0.215 0.000 1.271 67 W CB -0.789 28.783 29.460 0.187 0.000 1.126 67 W HN 0.002 nan 8.180 nan 0.000 0.535 68 R N 0.858 120.799 120.500 -0.932 0.000 2.120 68 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 68 R C 1.757 177.907 176.300 -0.250 0.000 1.123 68 R CA 1.803 57.386 56.100 -0.862 0.000 0.975 68 R CB -0.403 29.316 30.300 -0.970 0.000 0.866 68 R HN 0.146 nan 8.270 nan 0.000 0.446 69 D N 0.077 120.370 120.400 -0.177 0.000 2.264 69 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 69 D C 0.676 176.976 176.300 0.000 0.000 0.966 69 D CA 0.912 54.866 54.000 -0.076 0.000 0.864 69 D CB 0.010 40.742 40.800 -0.114 0.000 0.933 69 D HN 0.214 nan 8.370 nan 0.000 0.499 70 N N -0.570 118.143 118.700 0.022 0.000 2.200 70 N HA 0.065 4.805 4.740 -0.000 0.000 0.224 70 N C -0.678 175.125 175.510 0.489 0.000 1.179 70 N CA -0.168 52.883 53.050 0.002 0.000 0.877 70 N CB 1.135 39.201 38.487 -0.702 0.000 1.072 70 N HN 0.091 nan 8.380 nan 0.000 0.519 71 F N 1.012 121.184 119.950 0.370 0.000 2.569 71 F HA 0.594 5.121 4.527 0.000 0.000 0.312 71 F C -1.331 174.446 175.800 -0.038 0.000 1.109 71 F CA -0.966 57.223 58.000 0.315 0.000 0.919 71 F CB 1.791 41.074 39.000 0.472 0.000 1.211 71 F HN -0.248 nan 8.300 nan 0.000 0.446 72 I N 4.508 124.495 120.570 -0.971 0.000 2.730 72 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 72 I C -1.525 174.054 176.117 -0.897 0.000 1.089 72 I CA -0.473 60.257 61.300 -0.950 0.000 1.041 72 I CB 2.264 39.431 38.000 -1.389 0.000 1.235 72 I HN 0.676 nan 8.210 nan 0.000 0.423 73 E N 7.458 127.400 120.200 -0.430 0.000 2.195 73 E HA 0.656 5.006 4.350 -0.000 0.000 0.271 73 E C -1.146 175.383 176.600 -0.117 0.000 0.923 73 E CA -0.745 55.574 56.400 -0.135 0.000 0.790 73 E CB 2.146 31.921 29.700 0.125 0.000 1.155 73 E HN 0.512 nan 8.360 nan 0.000 0.402 74 M N 0.380 119.926 119.600 -0.089 0.000 2.578 74 M HA 0.486 4.966 4.480 -0.000 0.000 0.276 74 M C -1.176 175.079 176.300 -0.076 0.000 1.245 74 M CA -1.107 54.144 55.300 -0.081 0.000 0.871 74 M CB 1.801 34.331 32.600 -0.116 0.000 1.722 74 M HN 0.146 nan 8.290 nan 0.000 0.473 75 N N 0.811 119.482 118.700 -0.050 0.000 2.422 75 N HA 0.418 5.158 4.740 -0.000 0.000 0.264 75 N C 0.426 175.896 175.510 -0.067 0.000 1.063 75 N CA 0.309 53.328 53.050 -0.053 0.000 0.959 75 N CB 1.990 40.466 38.487 -0.019 0.000 1.087 75 N HN 0.877 nan 8.380 nan 0.000 0.483 76 A N 2.536 125.302 122.820 -0.090 0.000 2.121 76 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 76 A C 1.366 178.919 177.584 -0.052 0.000 1.154 76 A CA 1.228 53.216 52.037 -0.081 0.000 0.679 76 A CB -0.196 18.741 19.000 -0.104 0.000 0.795 76 A HN 0.665 nan 8.150 nan 0.000 0.458 77 S N -0.188 115.488 115.700 -0.040 0.000 2.506 77 S HA 0.144 4.614 4.470 -0.000 0.000 0.245 77 S C -0.092 174.498 174.600 -0.017 0.000 1.088 77 S CA -0.428 57.757 58.200 -0.025 0.000 1.099 77 S CB -0.415 62.774 63.200 -0.018 0.000 0.805 77 S HN 0.415 nan 8.310 nan 0.000 0.461 78 D N 2.345 122.734 120.400 -0.018 0.000 2.583 78 D HA -0.071 4.569 4.640 -0.000 0.000 0.232 78 D C 0.766 177.061 176.300 -0.008 0.000 1.128 78 D CA 0.573 54.567 54.000 -0.011 0.000 0.859 78 D CB 0.800 41.593 40.800 -0.011 0.000 1.169 78 D HN 0.574 nan 8.370 nan 0.000 0.481 79 E N 2.750 122.946 120.200 -0.005 0.000 2.418 79 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 79 E C 1.542 178.139 176.600 -0.005 0.000 1.026 79 E CA 0.507 56.905 56.400 -0.004 0.000 0.862 79 E CB 0.119 29.818 29.700 -0.003 0.000 0.799 79 E HN 0.373 nan 8.360 nan 0.000 0.518 80 R N 0.602 121.099 120.500 -0.005 0.000 2.276 80 R HA 0.150 4.490 4.340 -0.000 0.000 0.203 80 R C 0.520 176.816 176.300 -0.007 0.000 1.017 80 R CA 0.622 56.718 56.100 -0.006 0.000 1.010 80 R CB 0.326 30.623 30.300 -0.006 0.000 0.900 80 R HN 0.174 nan 8.270 nan 0.000 0.469 81 G N -0.330 108.466 108.800 -0.007 0.000 2.525 81 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.685 81 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.685 81 G C -0.068 174.828 174.900 -0.007 0.000 1.285 81 G CA -0.632 44.463 45.100 -0.007 0.000 0.849 81 G HN 0.033 nan 8.290 nan 0.000 0.653 82 I N 0.393 120.957 120.570 -0.010 0.000 2.530 82 I HA -0.021 4.149 4.170 -0.000 0.000 0.257 82 I C 1.890 178.006 176.117 -0.001 0.000 1.179 82 I CA 2.061 63.354 61.300 -0.012 0.000 1.440 82 I CB -0.147 37.841 38.000 -0.020 0.000 1.087 82 I HN 0.537 nan 8.210 nan 0.000 0.440 83 D N -0.595 119.809 120.400 0.006 0.000 2.183 83 D HA -0.082 4.557 4.640 -0.000 0.000 0.203 83 D C 2.404 178.730 176.300 0.043 0.000 0.969 83 D CA 0.998 55.011 54.000 0.022 0.000 0.842 83 D CB -0.054 40.753 40.800 0.012 0.000 0.957 83 D HN 0.229 nan 8.370 nan 0.000 0.484 84 V N 0.277 120.208 119.914 0.027 0.000 2.343 84 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 84 V C 2.524 178.650 176.094 0.053 0.000 1.051 84 V CA 1.018 63.344 62.300 0.042 0.000 1.036 84 V CB -0.392 31.442 31.823 0.018 0.000 0.654 84 V HN 0.078 nan 8.190 nan 0.000 0.451 85 V N -0.286 119.640 119.914 0.020 0.000 2.295 85 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 85 V C 2.559 178.657 176.094 0.006 0.000 1.049 85 V CA 2.175 64.475 62.300 -0.001 0.000 1.024 85 V CB -0.784 31.025 31.823 -0.023 0.000 0.648 85 V HN 0.412 nan 8.190 nan 0.000 0.447 86 R N -0.853 119.659 120.500 0.019 0.000 2.096 86 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 86 R C 2.485 178.812 176.300 0.045 0.000 1.139 86 R CA 2.031 58.147 56.100 0.026 0.000 0.952 86 R CB -0.585 29.739 30.300 0.040 0.000 0.854 86 R HN 0.648 nan 8.270 nan 0.000 0.436 87 H N 0.790 119.858 119.070 -0.003 0.000 2.357 87 H HA -0.075 4.480 4.556 -0.001 0.000 0.301 87 H C 1.578 176.905 175.328 -0.003 0.000 1.082 87 H CA 1.599 57.650 56.048 0.005 0.000 1.342 87 H CB 0.269 30.036 29.762 0.008 0.000 1.389 87 H HN 0.131 nan 8.280 nan 0.000 0.511 88 K N 0.187 120.570 120.400 -0.028 0.000 2.103 88 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 88 K C 2.369 178.910 176.600 -0.098 0.000 1.048 88 K CA 1.375 57.620 56.287 -0.070 0.000 0.930 88 K CB 0.062 32.544 32.500 -0.031 0.000 0.716 88 K HN 0.309 nan 8.250 nan 0.000 0.444 89 I N 1.127 121.637 120.570 -0.101 0.000 2.202 89 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 89 I C 2.596 178.568 176.117 -0.242 0.000 1.091 89 I CA 1.177 62.403 61.300 -0.123 0.000 1.368 89 I CB -0.197 37.744 38.000 -0.098 0.000 1.058 89 I HN 0.142 nan 8.210 nan 0.000 0.410 90 K N 0.897 121.132 120.400 -0.275 0.000 2.009 90 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 90 K C 2.034 178.528 176.600 -0.177 0.000 1.049 90 K CA 1.596 57.749 56.287 -0.224 0.000 0.929 90 K CB -0.035 32.412 32.500 -0.088 0.000 0.714 90 K HN 0.214 nan 8.250 nan 0.000 0.440 91 E N -0.036 120.005 120.200 -0.265 0.000 2.118 91 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 91 E C 1.816 178.385 176.600 -0.051 0.000 0.992 91 E CA 1.011 57.306 56.400 -0.176 0.000 0.804 91 E CB -0.246 29.331 29.700 -0.204 0.000 0.741 91 E HN 0.370 nan 8.360 nan 0.000 0.458 92 F N 1.036 120.878 119.950 -0.180 0.000 2.234 92 F HA 0.066 4.593 4.527 0.001 0.000 0.296 92 F C 1.966 177.694 175.800 -0.121 0.000 1.089 92 F CA 1.217 59.130 58.000 -0.146 0.000 1.343 92 F CB -0.092 38.806 39.000 -0.169 0.000 1.040 92 F HN -0.093 nan 8.300 nan 0.000 0.498 93 A N 1.061 123.717 122.820 -0.273 0.000 2.307 93 A HA 0.111 4.430 4.320 -0.000 0.000 0.218 93 A C 2.111 179.646 177.584 -0.081 0.000 1.228 93 A CA 0.280 52.162 52.037 -0.258 0.000 0.857 93 A CB -0.990 17.930 19.000 -0.134 0.000 0.897 93 A HN 0.546 nan 8.150 nan 0.000 0.495 94 R N 0.419 120.866 120.500 -0.088 0.000 2.159 94 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 94 R C 0.467 176.729 176.300 -0.063 0.000 1.131 94 R CA 1.763 57.840 56.100 -0.038 0.000 0.982 94 R CB -0.930 29.345 30.300 -0.042 0.000 0.868 94 R HN 0.381 nan 8.270 nan 0.000 0.453 95 T N -1.574 112.900 114.554 -0.133 0.000 2.945 95 T HA 0.750 5.100 4.350 -0.000 0.000 0.286 95 T C 0.059 174.670 174.700 -0.148 0.000 1.025 95 T CA -0.657 61.365 62.100 -0.130 0.000 1.039 95 T CB 1.915 70.695 68.868 -0.146 0.000 1.068 95 T HN 0.316 nan 8.240 nan 0.000 0.497 96 A N 2.233 124.988 122.820 -0.109 0.000 2.386 96 A HA 0.598 4.918 4.320 -0.000 0.000 0.246 96 A C -2.260 175.234 177.584 -0.151 0.000 1.089 96 A CA -1.339 50.636 52.037 -0.102 0.000 0.790 96 A CB -1.011 17.947 19.000 -0.069 0.000 1.042 96 A HN 0.700 nan 8.150 nan 0.000 0.497 97 P HA 0.251 nan 4.420 nan 0.000 0.269 97 P C -0.748 176.444 177.300 -0.179 0.000 1.215 97 P CA 0.082 63.059 63.100 -0.206 0.000 0.780 97 P CB 0.250 31.819 31.700 -0.217 0.000 0.898 98 I N 0.890 121.340 120.570 -0.200 0.000 2.440 98 I HA 0.395 4.564 4.170 -0.000 0.000 0.294 98 I C 1.366 177.398 176.117 -0.141 0.000 0.995 98 I CA 0.460 61.671 61.300 -0.149 0.000 1.306 98 I CB 0.087 38.005 38.000 -0.137 0.000 1.407 98 I HN 0.653 nan 8.210 nan 0.000 0.501 99 G N 4.238 112.981 108.800 -0.095 0.000 2.273 99 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.280 99 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.280 99 G C 0.982 175.840 174.900 -0.070 0.000 1.047 99 G CA 0.572 45.630 45.100 -0.070 0.000 0.869 99 G HN 1.689 nan 8.290 nan 0.000 0.502 100 G N -1.754 107.000 108.800 -0.077 0.000 2.166 100 G HA2 0.123 4.083 3.960 -0.000 0.000 0.260 100 G HA3 0.123 4.083 3.960 -0.000 0.000 0.260 100 G C 0.962 175.811 174.900 -0.086 0.000 0.986 100 G CA 1.193 46.254 45.100 -0.066 0.000 0.683 100 G HN 2.385 nan 8.290 nan 0.000 0.527 101 A N 0.603 123.335 122.820 -0.146 0.000 2.531 101 A HA 0.562 4.881 4.320 -0.000 0.000 0.236 101 A C 0.198 177.649 177.584 -0.221 0.000 1.062 101 A CA 0.046 51.955 52.037 -0.213 0.000 0.760 101 A CB 0.488 19.181 19.000 -0.512 0.000 0.995 101 A HN 0.215 nan 8.150 nan 0.000 0.501 102 P HA 0.091 nan 4.420 nan 0.000 0.229 102 P C -0.271 176.976 177.300 -0.088 0.000 1.160 102 P CA 0.992 63.960 63.100 -0.219 0.000 0.777 102 P CB -0.229 31.314 31.700 -0.262 0.000 0.814 103 F N -3.073 116.953 119.950 0.127 0.000 2.900 103 F HA 0.550 5.077 4.527 -0.001 0.000 0.321 103 F C -1.108 174.746 175.800 0.089 0.000 1.160 103 F CA -1.868 56.196 58.000 0.106 0.000 0.890 103 F CB 0.537 39.633 39.000 0.160 0.000 1.334 103 F HN -0.485 nan 8.300 nan 0.000 0.459 104 K N 1.353 121.980 120.400 0.380 0.000 2.123 104 K HA 0.750 5.070 4.320 -0.000 0.000 0.259 104 K C -1.145 175.751 176.600 0.494 0.000 0.960 104 K CA -0.700 55.773 56.287 0.310 0.000 0.872 104 K CB 2.318 34.818 32.500 0.001 0.000 1.079 104 K HN 0.574 nan 8.250 nan 0.000 0.440 105 I N 3.380 124.309 120.570 0.599 0.000 2.354 105 I HA 0.299 4.468 4.170 -0.000 0.000 0.292 105 I C -0.465 175.666 176.117 0.023 0.000 0.989 105 I CA -0.729 60.802 61.300 0.384 0.000 1.188 105 I CB 1.077 39.459 38.000 0.637 0.000 1.342 105 I HN 0.362 nan 8.210 nan 0.000 0.457 106 I N 6.539 126.968 120.570 -0.235 0.000 2.355 106 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 106 I C -0.668 175.297 176.117 -0.254 0.000 0.999 106 I CA -0.449 60.610 61.300 -0.401 0.000 1.163 106 I CB 1.237 38.915 38.000 -0.536 0.000 1.316 106 I HN 0.378 nan 8.210 nan 0.000 0.454 107 F N 8.001 127.665 119.950 -0.477 0.000 2.371 107 F HA 0.507 5.034 4.527 -0.000 0.000 0.363 107 F C -0.750 174.939 175.800 -0.185 0.000 1.122 107 F CA -0.543 57.291 58.000 -0.278 0.000 1.129 107 F CB 0.559 39.431 39.000 -0.213 0.000 1.173 107 F HN 0.228 nan 8.300 nan 0.000 0.489 108 L N 6.188 126.990 121.223 -0.703 0.000 2.283 108 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 108 L C -0.445 175.990 176.870 -0.725 0.000 1.033 108 L CA -0.745 53.782 54.840 -0.523 0.000 0.848 108 L CB 0.723 42.633 42.059 -0.249 0.000 1.226 108 L HN 0.500 nan 8.230 nan 0.000 0.429 109 D N 3.307 123.362 120.400 -0.575 0.000 2.302 109 D HA 0.085 4.725 4.640 -0.000 0.000 0.248 109 D C 0.392 176.579 176.300 -0.187 0.000 1.094 109 D CA 0.328 54.105 54.000 -0.372 0.000 0.897 109 D CB 0.756 41.513 40.800 -0.072 0.000 1.200 109 D HN 0.520 nan 8.370 nan 0.000 0.429 110 E N 1.000 121.126 120.200 -0.123 0.000 2.416 110 E HA -0.272 4.078 4.350 -0.000 0.000 0.249 110 E C 0.604 177.165 176.600 -0.064 0.000 1.124 110 E CA 0.419 56.783 56.400 -0.059 0.000 0.732 110 E CB -1.314 28.369 29.700 -0.028 0.000 1.286 110 E HN 0.509 nan 8.360 nan 0.000 0.394 111 A N 1.218 123.984 122.820 -0.090 0.000 1.978 111 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 111 A C 1.776 179.339 177.584 -0.034 0.000 1.170 111 A CA 1.913 53.904 52.037 -0.076 0.000 0.636 111 A CB -0.204 18.740 19.000 -0.093 0.000 0.810 111 A HN 0.478 nan 8.150 nan 0.000 0.448 112 D N -0.149 120.246 120.400 -0.008 0.000 2.363 112 D HA 0.185 4.825 4.640 -0.000 0.000 0.226 112 D C 1.415 177.726 176.300 0.019 0.000 1.020 112 D CA 0.864 54.876 54.000 0.020 0.000 0.892 112 D CB -0.405 40.430 40.800 0.059 0.000 0.900 112 D HN 0.360 nan 8.370 nan 0.000 0.531 113 A N 0.288 123.111 122.820 0.006 0.000 2.119 113 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 113 A C 1.266 178.848 177.584 -0.003 0.000 1.153 113 A CA 0.061 52.101 52.037 0.005 0.000 0.692 113 A CB -0.465 18.535 19.000 -0.000 0.000 0.799 113 A HN 0.272 nan 8.150 nan 0.000 0.458 114 L N 1.229 122.445 121.223 -0.011 0.000 2.395 114 L HA 0.239 4.579 4.340 -0.000 0.000 0.269 114 L C 1.222 178.086 176.870 -0.010 0.000 1.133 114 L CA -0.451 54.379 54.840 -0.016 0.000 0.812 114 L CB 0.921 42.963 42.059 -0.028 0.000 1.125 114 L HN 0.364 nan 8.230 nan 0.000 0.452 115 T N -0.652 113.895 114.554 -0.011 0.000 2.748 115 T HA 0.186 4.536 4.350 -0.000 0.000 0.304 115 T C 1.206 175.899 174.700 -0.011 0.000 1.041 115 T CA -0.123 61.971 62.100 -0.009 0.000 1.033 115 T CB 1.054 69.917 68.868 -0.009 0.000 0.995 115 T HN 0.666 nan 8.240 nan 0.000 0.536 116 A N 0.783 123.597 122.820 -0.009 0.000 1.930 116 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 116 A C 2.087 179.662 177.584 -0.014 0.000 1.175 116 A CA 1.485 53.516 52.037 -0.011 0.000 0.627 116 A CB -0.850 18.146 19.000 -0.007 0.000 0.815 116 A HN 0.928 nan 8.150 nan 0.000 0.443 117 D N 0.361 120.753 120.400 -0.013 0.000 2.097 117 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 117 D C 2.255 178.543 176.300 -0.019 0.000 0.989 117 D CA 1.586 55.578 54.000 -0.014 0.000 0.827 117 D CB -0.450 40.343 40.800 -0.011 0.000 0.966 117 D HN 0.434 nan 8.370 nan 0.000 0.456 118 A N 1.072 123.880 122.820 -0.020 0.000 1.933 118 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 118 A C 2.168 179.730 177.584 -0.037 0.000 1.175 118 A CA 1.288 53.310 52.037 -0.025 0.000 0.628 118 A CB -0.594 18.392 19.000 -0.023 0.000 0.814 118 A HN 0.200 nan 8.150 nan 0.000 0.444 119 Q N -0.649 119.129 119.800 -0.036 0.000 2.096 119 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 119 Q C 2.477 178.444 176.000 -0.055 0.000 0.982 119 Q CA 1.494 57.268 55.803 -0.048 0.000 0.850 119 Q CB -0.400 28.316 28.738 -0.036 0.000 0.901 119 Q HN 0.699 nan 8.270 nan 0.000 0.422 120 A N 1.160 123.956 122.820 -0.040 0.000 1.877 120 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 120 A C 2.336 179.893 177.584 -0.045 0.000 1.186 120 A CA 1.703 53.716 52.037 -0.040 0.000 0.620 120 A CB -0.921 18.063 19.000 -0.026 0.000 0.822 120 A HN 0.422 nan 8.150 nan 0.000 0.443 121 A N -0.509 122.289 122.820 -0.038 0.000 1.917 121 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 121 A C 2.169 179.720 177.584 -0.054 0.000 1.182 121 A CA 1.920 53.936 52.037 -0.034 0.000 0.633 121 A CB -0.688 18.298 19.000 -0.024 0.000 0.819 121 A HN 0.749 nan 8.150 nan 0.000 0.448 122 L N -0.372 120.805 121.223 -0.076 0.000 2.017 122 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 122 L C 2.465 179.226 176.870 -0.182 0.000 1.073 122 L CA 2.297 57.061 54.840 -0.126 0.000 0.745 122 L CB -0.537 41.439 42.059 -0.137 0.000 0.894 122 L HN 0.425 nan 8.230 nan 0.000 0.432 123 R N -0.630 119.779 120.500 -0.151 0.000 2.120 123 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 123 R C 2.355 178.578 176.300 -0.129 0.000 1.123 123 R CA 1.279 57.282 56.100 -0.161 0.000 0.975 123 R CB -0.111 30.128 30.300 -0.102 0.000 0.866 123 R HN 0.418 nan 8.270 nan 0.000 0.446 124 R N -1.105 119.346 120.500 -0.083 0.000 2.115 124 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 124 R C 1.948 178.232 176.300 -0.027 0.000 1.111 124 R CA 1.605 57.678 56.100 -0.044 0.000 0.976 124 R CB -0.085 30.202 30.300 -0.023 0.000 0.870 124 R HN 0.194 nan 8.270 nan 0.000 0.445 125 T N 0.926 115.452 114.554 -0.048 0.000 2.937 125 T HA 0.005 4.354 4.350 -0.000 0.000 0.260 125 T C 1.790 176.474 174.700 -0.027 0.000 1.051 125 T CA 0.855 62.974 62.100 0.031 0.000 1.141 125 T CB 0.031 68.902 68.868 0.004 0.000 0.879 125 T HN 0.132 nan 8.240 nan 0.000 0.459 126 M N 0.743 120.122 119.600 -0.368 0.000 2.279 126 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 126 M C 2.265 178.449 176.300 -0.193 0.000 1.062 126 M CA 1.172 56.053 55.300 -0.698 0.000 1.099 126 M CB -0.154 31.907 32.600 -0.899 0.000 1.394 126 M HN 0.072 nan 8.290 nan 0.000 0.426 127 E N 0.100 120.252 120.200 -0.081 0.000 2.051 127 E HA -0.129 4.221 4.350 -0.000 0.000 0.189 127 E C 1.892 178.513 176.600 0.035 0.000 0.979 127 E CA 1.091 57.495 56.400 0.006 0.000 0.803 127 E CB -0.340 29.354 29.700 -0.011 0.000 0.761 127 E HN 0.437 nan 8.360 nan 0.000 0.451 128 M N -0.347 119.263 119.600 0.017 0.000 2.143 128 M HA -0.223 4.257 4.480 -0.000 0.000 0.258 128 M C 0.908 177.072 176.300 -0.227 0.000 1.071 128 M CA 1.655 56.891 55.300 -0.107 0.000 1.088 128 M CB -0.115 32.430 32.600 -0.091 0.000 1.360 128 M HN 0.057 nan 8.290 nan 0.000 0.404 129 Y N -1.446 118.934 120.300 0.133 0.000 2.584 129 Y HA 0.274 4.823 4.550 -0.000 0.000 0.254 129 Y C 2.011 178.074 175.900 0.272 0.000 1.177 129 Y CA 0.202 58.428 58.100 0.210 0.000 1.216 129 Y CB -0.299 38.344 38.460 0.305 0.000 1.172 129 Y HN 0.330 nan 8.280 nan 0.000 0.529 130 S N -0.912 114.991 115.700 0.339 0.000 2.547 130 S HA -0.089 4.380 4.470 -0.000 0.000 0.235 130 S C 1.536 176.290 174.600 0.257 0.000 0.980 130 S CA 0.681 59.129 58.200 0.414 0.000 0.941 130 S CB -0.032 63.433 63.200 0.442 0.000 0.763 130 S HN 0.408 nan 8.310 nan 0.000 0.532 131 K N 1.337 121.845 120.400 0.180 0.000 2.168 131 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 131 K C 2.455 179.151 176.600 0.159 0.000 1.049 131 K CA 1.089 57.453 56.287 0.129 0.000 0.974 131 K CB -0.133 32.419 32.500 0.086 0.000 0.792 131 K HN 0.546 nan 8.250 nan 0.000 0.463 132 S N -0.114 115.691 115.700 0.176 0.000 2.446 132 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 132 S C 1.031 175.764 174.600 0.221 0.000 1.016 132 S CA -0.226 58.084 58.200 0.184 0.000 0.943 132 S CB -0.161 63.134 63.200 0.158 0.000 0.786 132 S HN 0.133 nan 8.310 nan 0.000 0.508 133 C N 1.777 121.201 119.300 0.207 0.000 2.779 133 C HA 0.789 5.249 4.460 -0.000 0.000 0.314 133 C C -0.348 174.663 174.990 0.035 0.000 1.231 133 C CA -1.105 57.968 59.018 0.091 0.000 1.652 133 C CB 1.672 29.347 27.740 -0.108 0.000 2.198 133 C HN 0.363 nan 8.230 nan 0.000 0.483 134 R N 0.921 121.355 120.500 -0.110 0.000 2.494 134 R HA 0.567 4.907 4.340 -0.000 0.000 0.305 134 R C -1.560 174.659 176.300 -0.136 0.000 0.959 134 R CA -0.452 55.633 56.100 -0.025 0.000 0.864 134 R CB 0.925 31.032 30.300 -0.322 0.000 1.159 134 R HN 0.621 nan 8.270 nan 0.000 0.446 135 F N 2.804 122.815 119.950 0.102 0.000 2.408 135 F HA 0.478 5.004 4.527 -0.001 0.000 0.344 135 F C 0.856 176.624 175.800 -0.054 0.000 1.112 135 F CA -0.516 57.441 58.000 -0.072 0.000 1.096 135 F CB 1.054 39.898 39.000 -0.261 0.000 1.129 135 F HN 0.209 nan 8.300 nan 0.000 0.486 136 I N 5.395 125.984 120.570 0.032 0.000 2.382 136 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 136 I C -0.771 175.215 176.117 -0.219 0.000 1.007 136 I CA -0.408 60.830 61.300 -0.103 0.000 1.142 136 I CB 0.887 38.830 38.000 -0.094 0.000 1.289 136 I HN 0.330 nan 8.210 nan 0.000 0.453 137 L N 4.655 125.765 121.223 -0.188 0.000 2.325 137 L HA 0.503 4.843 4.340 -0.000 0.000 0.279 137 L C 0.253 177.006 176.870 -0.196 0.000 1.054 137 L CA -0.337 54.365 54.840 -0.230 0.000 0.804 137 L CB 1.765 43.761 42.059 -0.106 0.000 1.200 137 L HN 0.539 nan 8.230 nan 0.000 0.436 138 S N 2.015 117.553 115.700 -0.269 0.000 2.482 138 S HA 0.755 5.225 4.470 -0.000 0.000 0.303 138 S C -0.645 173.933 174.600 -0.037 0.000 1.091 138 S CA -0.531 57.620 58.200 -0.081 0.000 1.057 138 S CB 1.157 64.297 63.200 -0.099 0.000 1.031 138 S HN 0.824 nan 8.310 nan 0.000 0.485 139 C N 2.860 122.182 119.300 0.036 0.000 3.170 139 C HA 0.586 5.046 4.460 -0.000 0.000 0.319 139 C C 0.904 175.903 174.990 0.015 0.000 1.260 139 C CA -0.888 58.148 59.018 0.031 0.000 1.374 139 C CB 0.151 27.922 27.740 0.053 0.000 1.739 139 C HN 0.946 nan 8.230 nan 0.000 0.479 140 N N -0.617 118.084 118.700 0.002 0.000 2.300 140 N HA 0.116 4.856 4.740 -0.000 0.000 0.179 140 N C -0.809 174.507 175.510 -0.324 0.000 1.016 140 N CA 1.046 54.028 53.050 -0.114 0.000 0.876 140 N CB 0.049 38.518 38.487 -0.030 0.000 0.979 140 N HN 0.745 nan 8.380 nan 0.000 0.432 141 Y N -0.709 119.625 120.300 0.057 0.000 2.421 141 Y HA 0.200 4.750 4.550 -0.000 0.000 0.339 141 Y C 0.773 176.707 175.900 0.056 0.000 0.996 141 Y CA -1.005 57.129 58.100 0.056 0.000 1.046 141 Y CB 1.605 40.091 38.460 0.042 0.000 1.226 141 Y HN -0.278 nan 8.280 nan 0.000 0.445 142 V N -0.267 119.779 119.914 0.219 0.000 2.490 142 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 142 V C 1.833 178.005 176.094 0.130 0.000 1.061 142 V CA 2.094 64.484 62.300 0.151 0.000 1.064 142 V CB -0.837 31.064 31.823 0.131 0.000 0.670 142 V HN 0.864 nan 8.190 nan 0.000 0.461 143 S N 0.730 116.518 115.700 0.148 0.000 2.474 143 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 143 S C 1.825 176.464 174.600 0.066 0.000 0.997 143 S CA 0.883 59.135 58.200 0.086 0.000 0.949 143 S CB -0.420 62.814 63.200 0.057 0.000 0.766 143 S HN 0.531 nan 8.310 nan 0.000 0.517 144 R N 0.549 121.104 120.500 0.093 0.000 2.356 144 R HA 0.401 4.741 4.340 -0.000 0.000 0.234 144 R C -0.466 175.863 176.300 0.050 0.000 0.929 144 R CA 0.111 56.251 56.100 0.066 0.000 1.084 144 R CB 0.093 30.447 30.300 0.089 0.000 1.105 144 R HN 0.392 nan 8.270 nan 0.000 0.515 145 I N 2.005 122.605 120.570 0.050 0.000 2.433 145 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 145 I C 0.449 176.580 176.117 0.023 0.000 1.001 145 I CA -1.672 59.647 61.300 0.033 0.000 1.119 145 I CB 1.391 39.416 38.000 0.042 0.000 1.289 145 I HN 0.034 nan 8.210 nan 0.000 0.438 146 I N 2.337 122.912 120.570 0.008 0.000 2.752 146 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 146 I C 1.394 177.516 176.117 0.008 0.000 1.188 146 I CA -0.011 61.292 61.300 0.004 0.000 1.427 146 I CB 0.813 38.809 38.000 -0.006 0.000 1.365 146 I HN 0.639 nan 8.210 nan 0.000 0.585 147 E N 5.911 126.117 120.200 0.011 0.000 2.085 147 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 147 E C -0.609 175.998 176.600 0.012 0.000 0.994 147 E CA 1.873 58.282 56.400 0.015 0.000 0.801 147 E CB -1.313 28.395 29.700 0.014 0.000 0.743 147 E HN 0.681 nan 8.360 nan 0.000 0.453 148 P HA -0.119 nan 4.420 nan 0.000 0.220 148 P C 1.366 178.664 177.300 -0.003 0.000 1.144 148 P CA 1.189 64.289 63.100 -0.000 0.000 0.800 148 P CB -0.056 31.639 31.700 -0.009 0.000 0.772 149 I N -1.569 118.997 120.570 -0.007 0.000 2.385 149 I HA -0.130 4.040 4.170 -0.000 0.000 0.244 149 I C 2.495 178.624 176.117 0.020 0.000 1.089 149 I CA 0.758 62.051 61.300 -0.012 0.000 1.410 149 I CB -0.618 37.361 38.000 -0.036 0.000 1.117 149 I HN -0.128 nan 8.210 nan 0.000 0.429 150 Q N 0.900 120.717 119.800 0.029 0.000 2.133 150 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 150 Q C 2.319 178.350 176.000 0.051 0.000 0.991 150 Q CA 2.521 58.352 55.803 0.048 0.000 0.867 150 Q CB -0.175 28.589 28.738 0.043 0.000 0.911 150 Q HN 0.591 nan 8.270 nan 0.000 0.417 151 S N -0.263 115.461 115.700 0.040 0.000 2.481 151 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 151 S C 1.535 176.166 174.600 0.051 0.000 0.996 151 S CA 0.391 58.615 58.200 0.040 0.000 0.942 151 S CB 0.095 63.312 63.200 0.029 0.000 0.768 151 S HN 0.173 nan 8.310 nan 0.000 0.520 152 R N 0.233 120.770 120.500 0.062 0.000 2.310 152 R HA 0.377 4.717 4.340 -0.000 0.000 0.202 152 R C -0.090 176.287 176.300 0.129 0.000 0.933 152 R CA -0.478 55.678 56.100 0.094 0.000 1.054 152 R CB -1.273 29.093 30.300 0.110 0.000 0.985 152 R HN 0.410 nan 8.270 nan 0.000 0.489 153 C N 0.481 119.850 119.300 0.116 0.000 2.435 153 C HA 0.754 5.214 4.460 -0.000 0.000 0.333 153 C C 0.473 175.543 174.990 0.134 0.000 1.202 153 C CA -1.480 57.627 59.018 0.148 0.000 1.830 153 C CB 1.579 29.413 27.740 0.156 0.000 2.326 153 C HN 0.416 nan 8.230 nan 0.000 0.507 154 A N 2.523 125.449 122.820 0.178 0.000 2.409 154 A HA 0.546 4.866 4.320 -0.000 0.000 0.267 154 A C -0.214 177.499 177.584 0.215 0.000 1.127 154 A CA -0.022 52.116 52.037 0.169 0.000 0.795 154 A CB 0.105 19.287 19.000 0.303 0.000 1.061 154 A HN 0.748 nan 8.150 nan 0.000 0.502 155 V N 3.014 122.930 119.914 0.003 0.000 2.539 155 V HA 0.505 4.625 4.120 -0.000 0.000 0.292 155 V C -0.717 175.267 176.094 -0.184 0.000 1.045 155 V CA 0.043 62.391 62.300 0.081 0.000 0.945 155 V CB 0.852 32.707 31.823 0.053 0.000 0.993 155 V HN 0.686 nan 8.190 nan 0.000 0.464 156 F N 3.422 123.512 119.950 0.233 0.000 2.539 156 F HA 0.589 5.115 4.527 -0.000 0.000 0.318 156 F C 0.268 176.153 175.800 0.141 0.000 1.135 156 F CA -0.712 57.363 58.000 0.125 0.000 0.915 156 F CB 1.802 40.845 39.000 0.073 0.000 1.176 156 F HN 0.234 nan 8.300 nan 0.000 0.440 157 R N 2.884 123.467 120.500 0.139 0.000 2.215 157 R HA 0.489 4.829 4.340 -0.000 0.000 0.336 157 R C -1.203 175.123 176.300 0.043 0.000 0.996 157 R CA -0.591 55.592 56.100 0.138 0.000 0.847 157 R CB 0.780 31.117 30.300 0.061 0.000 1.127 157 R HN 0.391 nan 8.270 nan 0.000 0.465 158 F N 2.175 122.125 119.950 0.000 0.000 2.382 158 F HA 0.343 4.870 4.527 -0.000 0.000 0.331 158 F C 0.837 176.629 175.800 -0.014 0.000 1.121 158 F CA 0.079 58.066 58.000 -0.022 0.000 1.183 158 F CB 0.812 39.793 39.000 -0.032 0.000 1.207 158 F HN 0.079 nan 8.300 nan 0.000 0.555 159 K N 1.945 122.417 120.400 0.120 0.000 2.395 159 K HA 0.457 4.777 4.320 -0.000 0.000 0.247 159 K C -2.761 173.890 176.600 0.085 0.000 0.973 159 K CA -2.119 54.211 56.287 0.071 0.000 0.828 159 K CB 1.632 34.145 32.500 0.021 0.000 1.272 159 K HN 0.161 nan 8.250 nan 0.000 0.439 160 P HA -0.057 nan 4.420 nan 0.000 0.266 160 P C -0.323 177.005 177.300 0.048 0.000 1.195 160 P CA -0.309 62.821 63.100 0.050 0.000 0.768 160 P CB 0.425 32.143 31.700 0.031 0.000 0.838 161 V N 4.331 124.274 119.914 0.049 0.000 2.488 161 V HA 0.369 4.489 4.120 -0.000 0.000 0.277 161 V C -2.277 173.812 176.094 -0.008 0.000 1.046 161 V CA -1.846 60.480 62.300 0.044 0.000 0.986 161 V CB 0.151 32.040 31.823 0.109 0.000 0.989 161 V HN 0.429 nan 8.190 nan 0.000 0.475 162 P HA 0.255 nan 4.420 nan 0.000 0.275 162 P C 0.635 177.915 177.300 -0.034 0.000 1.228 162 P CA -0.448 62.646 63.100 -0.010 0.000 0.786 162 P CB 0.663 32.364 31.700 0.002 0.000 0.927 163 K N 1.328 121.707 120.400 -0.035 0.000 2.127 163 K HA -0.296 4.024 4.320 -0.000 0.000 0.212 163 K C 1.320 177.898 176.600 -0.037 0.000 1.050 163 K CA 2.058 58.319 56.287 -0.043 0.000 0.929 163 K CB -0.031 32.457 32.500 -0.020 0.000 0.715 163 K HN 0.420 nan 8.250 nan 0.000 0.457 164 E N -0.228 119.963 120.200 -0.015 0.000 2.072 164 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 164 E C 1.789 178.395 176.600 0.010 0.000 0.985 164 E CA 1.279 57.677 56.400 -0.003 0.000 0.801 164 E CB -0.209 29.492 29.700 0.002 0.000 0.750 164 E HN 0.427 nan 8.360 nan 0.000 0.452 165 A N 0.648 123.480 122.820 0.021 0.000 1.902 165 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 165 A C 2.185 179.837 177.584 0.114 0.000 1.181 165 A CA 1.635 53.715 52.037 0.072 0.000 0.623 165 A CB -0.497 18.561 19.000 0.096 0.000 0.818 165 A HN 0.287 nan 8.150 nan 0.000 0.443 166 M N -0.647 118.943 119.600 -0.016 0.000 2.099 166 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 166 M C 2.240 178.528 176.300 -0.021 0.000 1.067 166 M CA 2.249 57.447 55.300 -0.171 0.000 1.124 166 M CB -0.214 32.084 32.600 -0.504 0.000 1.353 166 M HN 0.465 nan 8.290 nan 0.000 0.410 167 K N 0.537 120.920 120.400 -0.029 0.000 2.044 167 K HA -0.283 4.037 4.320 -0.000 0.000 0.210 167 K C 2.069 178.682 176.600 0.022 0.000 1.049 167 K CA 2.152 58.436 56.287 -0.005 0.000 0.927 167 K CB -0.274 32.220 32.500 -0.011 0.000 0.713 167 K HN 0.315 nan 8.250 nan 0.000 0.443 168 K N 0.344 120.763 120.400 0.033 0.000 2.032 168 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 168 K C 2.323 178.950 176.600 0.044 0.000 1.048 168 K CA 1.646 57.952 56.287 0.032 0.000 0.927 168 K CB -0.142 32.377 32.500 0.032 0.000 0.712 168 K HN -0.012 nan 8.250 nan 0.000 0.441 169 R N 1.001 121.568 120.500 0.112 0.000 2.075 169 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 169 R C 2.141 178.483 176.300 0.070 0.000 1.126 169 R CA 1.318 57.485 56.100 0.111 0.000 0.963 169 R CB -0.577 29.854 30.300 0.217 0.000 0.858 169 R HN 0.286 nan 8.270 nan 0.000 0.435 170 L N 0.011 121.304 121.223 0.117 0.000 2.083 170 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 170 L C 2.276 179.135 176.870 -0.017 0.000 1.083 170 L CA 1.224 56.100 54.840 0.059 0.000 0.752 170 L CB -0.448 41.649 42.059 0.064 0.000 0.899 170 L HN 0.222 nan 8.230 nan 0.000 0.433 171 L N -0.591 120.623 121.223 -0.014 0.000 2.093 171 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 171 L C 2.485 179.311 176.870 -0.075 0.000 1.085 171 L CA 1.208 56.026 54.840 -0.037 0.000 0.755 171 L CB -0.480 41.566 42.059 -0.021 0.000 0.904 171 L HN 0.287 nan 8.230 nan 0.000 0.435 172 E N 0.390 120.540 120.200 -0.082 0.000 2.085 172 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 172 E C 2.228 178.689 176.600 -0.231 0.000 0.994 172 E CA 1.307 57.634 56.400 -0.121 0.000 0.801 172 E CB -0.123 29.519 29.700 -0.097 0.000 0.743 172 E HN 0.469 nan 8.360 nan 0.000 0.453 173 I N 0.484 120.858 120.570 -0.328 0.000 2.252 173 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 173 I C 2.366 178.197 176.117 -0.476 0.000 1.102 173 I CA 0.558 61.472 61.300 -0.644 0.000 1.385 173 I CB -0.217 37.369 38.000 -0.690 0.000 1.064 173 I HN 0.258 nan 8.210 nan 0.000 0.414 174 C N 0.563 119.720 119.300 -0.238 0.000 2.398 174 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 174 C C 2.742 177.656 174.990 -0.126 0.000 1.222 174 C CA 0.917 59.858 59.018 -0.128 0.000 1.746 174 C CB -0.980 26.728 27.740 -0.053 0.000 2.039 174 C HN 0.483 nan 8.230 nan 0.000 0.470 175 E N 0.656 120.780 120.200 -0.126 0.000 2.038 175 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 175 E C 2.144 178.679 176.600 -0.109 0.000 1.000 175 E CA 1.334 57.676 56.400 -0.096 0.000 0.803 175 E CB -0.254 29.398 29.700 -0.080 0.000 0.750 175 E HN 0.619 nan 8.360 nan 0.000 0.448 176 K N 0.400 120.703 120.400 -0.161 0.000 2.147 176 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 176 K C 1.772 178.289 176.600 -0.138 0.000 1.049 176 K CA 0.960 57.166 56.287 -0.135 0.000 0.936 176 K CB 0.140 32.561 32.500 -0.133 0.000 0.722 176 K HN -0.003 nan 8.250 nan 0.000 0.446 177 E N -0.826 119.243 120.200 -0.217 0.000 2.474 177 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 177 E C 0.624 177.208 176.600 -0.027 0.000 1.039 177 E CA 0.443 56.741 56.400 -0.170 0.000 0.881 177 E CB 0.999 30.445 29.700 -0.424 0.000 0.970 177 E HN 0.405 nan 8.360 nan 0.000 0.486 178 G N 1.576 110.354 108.800 -0.036 0.000 2.198 178 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 178 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 178 G C 0.284 175.200 174.900 0.026 0.000 1.042 178 G CA 0.408 45.508 45.100 0.000 0.000 0.791 178 G HN 0.140 nan 8.290 nan 0.000 0.502 179 V N 0.221 120.150 119.914 0.026 0.000 2.461 179 V HA 0.372 4.492 4.120 -0.000 0.000 0.275 179 V C 0.713 176.822 176.094 0.025 0.000 1.047 179 V CA -0.234 62.098 62.300 0.055 0.000 0.955 179 V CB 1.470 33.352 31.823 0.098 0.000 0.988 179 V HN 0.349 nan 8.190 nan 0.000 0.471 180 K N 5.456 125.871 120.400 0.025 0.000 2.234 180 K HA 0.631 4.951 4.320 -0.000 0.000 0.277 180 K C -0.690 175.917 176.600 0.012 0.000 1.038 180 K CA -0.210 56.085 56.287 0.013 0.000 0.888 180 K CB 1.731 34.238 32.500 0.010 0.000 1.091 180 K HN 0.604 nan 8.250 nan 0.000 0.467 181 I N 2.104 122.677 120.570 0.005 0.000 2.582 181 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 181 I C -0.131 175.983 176.117 -0.005 0.000 1.066 181 I CA -0.447 60.853 61.300 0.000 0.000 1.053 181 I CB 1.968 39.969 38.000 0.002 0.000 1.241 181 I HN 0.708 nan 8.210 nan 0.000 0.421 182 T N 1.424 115.972 114.554 -0.010 0.000 2.899 182 T HA 0.233 4.583 4.350 -0.000 0.000 0.284 182 T C 0.849 175.541 174.700 -0.013 0.000 1.004 182 T CA -0.326 61.768 62.100 -0.010 0.000 1.043 182 T CB 1.600 70.461 68.868 -0.011 0.000 1.013 182 T HN 0.737 nan 8.240 nan 0.000 0.518 183 E N 0.496 120.690 120.200 -0.011 0.000 2.153 183 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 183 E C 1.534 178.125 176.600 -0.015 0.000 0.988 183 E CA 1.577 57.970 56.400 -0.011 0.000 0.811 183 E CB -0.541 29.154 29.700 -0.008 0.000 0.746 183 E HN 0.832 nan 8.360 nan 0.000 0.466 184 D N -0.830 119.561 120.400 -0.016 0.000 2.154 184 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 184 D C 1.837 178.110 176.300 -0.044 0.000 1.003 184 D CA 2.098 56.085 54.000 -0.021 0.000 0.849 184 D CB -0.754 40.036 40.800 -0.016 0.000 0.942 184 D HN 0.330 nan 8.370 nan 0.000 0.446 185 G N -0.066 108.705 108.800 -0.048 0.000 2.408 185 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 185 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 185 G C 1.717 176.582 174.900 -0.057 0.000 1.156 185 G CA 0.232 45.287 45.100 -0.074 0.000 0.793 185 G HN 0.324 nan 8.290 nan 0.000 0.535 186 L N 0.266 121.471 121.223 -0.031 0.000 2.017 186 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 186 L C 2.864 179.727 176.870 -0.012 0.000 1.073 186 L CA 1.464 56.293 54.840 -0.018 0.000 0.745 186 L CB -0.237 41.815 42.059 -0.012 0.000 0.894 186 L HN 0.211 nan 8.230 nan 0.000 0.432 187 E N -0.056 120.139 120.200 -0.009 0.000 2.110 187 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 187 E C 2.100 178.727 176.600 0.045 0.000 0.988 187 E CA 1.304 57.710 56.400 0.011 0.000 0.804 187 E CB -0.136 29.564 29.700 0.001 0.000 0.745 187 E HN 0.548 nan 8.360 nan 0.000 0.458 188 A N 1.165 123.984 122.820 -0.002 0.000 1.898 188 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 188 A C 2.236 179.843 177.584 0.038 0.000 1.181 188 A CA 1.059 53.097 52.037 0.002 0.000 0.620 188 A CB -0.553 18.245 19.000 -0.336 0.000 0.819 188 A HN 0.224 nan 8.150 nan 0.000 0.442 189 L N -0.133 121.075 121.223 -0.025 0.000 2.046 189 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 189 L C 2.208 179.078 176.870 0.001 0.000 1.077 189 L CA 1.757 56.585 54.840 -0.020 0.000 0.747 189 L CB -0.492 41.554 42.059 -0.022 0.000 0.896 189 L HN 0.415 nan 8.230 nan 0.000 0.432 190 I N -1.810 118.772 120.570 0.019 0.000 2.315 190 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 190 I C 2.344 178.497 176.117 0.060 0.000 1.117 190 I CA 1.593 62.898 61.300 0.010 0.000 1.404 190 I CB -0.396 37.608 38.000 0.006 0.000 1.071 190 I HN 0.382 nan 8.210 nan 0.000 0.419 191 Y N 0.928 121.224 120.300 -0.007 0.000 2.145 191 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 191 Y C 2.378 178.299 175.900 0.035 0.000 1.145 191 Y CA 1.565 59.680 58.100 0.025 0.000 1.148 191 Y CB -0.033 38.466 38.460 0.066 0.000 0.981 191 Y HN 0.003 nan 8.280 nan 0.000 0.507 192 I N 0.715 121.171 120.570 -0.191 0.000 2.394 192 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 192 I C 2.769 178.793 176.117 -0.156 0.000 1.136 192 I CA 1.661 62.809 61.300 -0.254 0.000 1.425 192 I CB -0.606 37.339 38.000 -0.092 0.000 1.079 192 I HN 0.473 nan 8.210 nan 0.000 0.425 193 S N 0.474 116.116 115.700 -0.096 0.000 2.399 193 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 193 S C 1.989 176.543 174.600 -0.076 0.000 1.022 193 S CA 0.777 58.930 58.200 -0.078 0.000 0.983 193 S CB -0.993 62.149 63.200 -0.095 0.000 0.803 193 S HN 0.621 nan 8.310 nan 0.000 0.480 194 G N 0.888 109.640 108.800 -0.080 0.000 2.203 194 G HA2 0.053 4.013 3.960 -0.000 0.000 0.263 194 G HA3 0.053 4.013 3.960 -0.000 0.000 0.263 194 G C 1.184 176.058 174.900 -0.043 0.000 1.012 194 G CA 0.653 45.720 45.100 -0.054 0.000 0.749 194 G HN 1.917 nan 8.290 nan 0.000 0.512 195 G N -1.178 107.581 108.800 -0.070 0.000 2.143 195 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.249 195 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.249 195 G C -0.029 174.814 174.900 -0.094 0.000 0.981 195 G CA 0.935 45.982 45.100 -0.089 0.000 0.665 195 G HN 1.449 nan 8.290 nan 0.000 0.528 196 D N -1.124 119.230 120.400 -0.076 0.000 2.427 196 D HA 0.627 5.267 4.640 -0.000 0.000 0.226 196 D C 1.206 177.509 176.300 0.006 0.000 1.076 196 D CA -0.803 53.192 54.000 -0.008 0.000 0.849 196 D CB 0.199 41.009 40.800 0.016 0.000 1.052 196 D HN 0.007 nan 8.370 nan 0.000 0.515 197 F N 2.350 122.318 119.950 0.030 0.000 2.126 197 F HA -0.128 4.399 4.527 0.000 0.000 0.299 197 F C 2.506 178.332 175.800 0.042 0.000 1.096 197 F CA 0.974 58.995 58.000 0.035 0.000 1.255 197 F CB 0.042 39.064 39.000 0.037 0.000 0.997 197 F HN 0.408 nan 8.300 nan 0.000 0.479 198 R N 0.948 121.593 120.500 0.243 0.000 2.080 198 R HA -0.241 4.099 4.340 -0.000 0.000 0.236 198 R C 2.309 178.679 176.300 0.117 0.000 1.137 198 R CA 2.092 58.288 56.100 0.160 0.000 0.943 198 R CB -0.416 29.955 30.300 0.117 0.000 0.846 198 R HN 0.170 nan 8.270 nan 0.000 0.431 199 K N -0.262 120.187 120.400 0.081 0.000 2.063 199 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 199 K C 1.954 178.581 176.600 0.045 0.000 1.048 199 K CA 1.610 57.925 56.287 0.046 0.000 0.928 199 K CB -0.209 32.301 32.500 0.017 0.000 0.713 199 K HN 0.332 nan 8.250 nan 0.000 0.442 200 A N 1.054 123.905 122.820 0.052 0.000 1.898 200 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 200 A C 2.055 179.696 177.584 0.096 0.000 1.181 200 A CA 1.417 53.481 52.037 0.046 0.000 0.620 200 A CB -0.479 18.524 19.000 0.006 0.000 0.819 200 A HN 0.340 nan 8.150 nan 0.000 0.442 201 I N -0.138 120.527 120.570 0.159 0.000 2.286 201 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 201 I C 2.075 178.278 176.117 0.142 0.000 1.104 201 I CA 0.911 62.335 61.300 0.207 0.000 1.397 201 I CB -0.513 37.647 38.000 0.266 0.000 1.072 201 I HN 0.277 nan 8.210 nan 0.000 0.417 202 N N 1.475 120.227 118.700 0.087 0.000 2.069 202 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 202 N C 1.959 177.454 175.510 -0.026 0.000 1.031 202 N CA 1.762 54.822 53.050 0.016 0.000 0.852 202 N CB -0.412 38.091 38.487 0.026 0.000 1.018 202 N HN 0.357 nan 8.380 nan 0.000 0.423 203 A N 1.281 124.101 122.820 0.001 0.000 1.865 203 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 203 A C 2.271 179.838 177.584 -0.028 0.000 1.191 203 A CA 1.144 53.171 52.037 -0.016 0.000 0.623 203 A CB -0.893 18.104 19.000 -0.006 0.000 0.826 203 A HN 0.240 nan 8.150 nan 0.000 0.444 204 L N -0.112 121.120 121.223 0.016 0.000 2.012 204 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 204 L C 2.567 179.401 176.870 -0.059 0.000 1.073 204 L CA 2.765 57.636 54.840 0.052 0.000 0.748 204 L CB -0.842 41.319 42.059 0.171 0.000 0.891 204 L HN 0.633 nan 8.230 nan 0.000 0.431 205 Q N -1.004 118.649 119.800 -0.245 0.000 2.061 205 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 205 Q C 2.071 177.756 176.000 -0.525 0.000 0.984 205 Q CA 1.869 57.139 55.803 -0.888 0.000 0.846 205 Q CB -0.548 27.597 28.738 -0.989 0.000 0.902 205 Q HN 0.640 nan 8.270 nan 0.000 0.421 206 G N 0.371 109.004 108.800 -0.277 0.000 2.459 206 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 206 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 206 G C 1.479 176.306 174.900 -0.123 0.000 1.183 206 G CA 1.146 46.146 45.100 -0.166 0.000 0.776 206 G HN 0.529 nan 8.290 nan 0.000 0.552 207 A N 1.135 123.900 122.820 -0.092 0.000 1.908 207 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 207 A C 2.806 180.368 177.584 -0.037 0.000 1.181 207 A CA 2.503 54.511 52.037 -0.049 0.000 0.627 207 A CB -0.811 18.172 19.000 -0.028 0.000 0.818 207 A HN 0.927 nan 8.150 nan 0.000 0.445 208 A N -0.466 122.323 122.820 -0.051 0.000 2.015 208 A HA 0.250 4.570 4.320 -0.000 0.000 0.219 208 A C 2.388 179.973 177.584 0.001 0.000 1.163 208 A CA 1.701 53.751 52.037 0.022 0.000 0.646 208 A CB -0.787 18.295 19.000 0.137 0.000 0.806 208 A HN 1.054 nan 8.150 nan 0.000 0.448 209 A N 0.276 123.053 122.820 -0.071 0.000 2.015 209 A HA -0.032 4.287 4.320 -0.000 0.000 0.219 209 A C 1.866 179.442 177.584 -0.014 0.000 1.163 209 A CA 1.359 53.367 52.037 -0.048 0.000 0.646 209 A CB -0.481 18.467 19.000 -0.087 0.000 0.806 209 A HN 0.445 nan 8.150 nan 0.000 0.448 210 I N -0.825 119.737 120.570 -0.014 0.000 2.335 210 I HA -0.133 4.037 4.170 -0.000 0.000 0.251 210 I C 2.002 178.125 176.117 0.010 0.000 1.129 210 I CA 1.546 62.845 61.300 -0.002 0.000 1.402 210 I CB -2.007 35.992 38.000 -0.002 0.000 1.069 210 I HN 0.551 nan 8.210 nan 0.000 0.424 211 G N 1.578 110.389 108.800 0.018 0.000 2.141 211 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 211 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 211 G C 0.178 175.093 174.900 0.024 0.000 0.982 211 G CA 0.497 45.613 45.100 0.027 0.000 0.662 211 G HN 0.613 nan 8.290 nan 0.000 0.527 212 E N -0.670 119.542 120.200 0.019 0.000 2.285 212 E HA 0.718 5.068 4.350 -0.000 0.000 0.254 212 E C -0.049 176.561 176.600 0.016 0.000 1.011 212 E CA -1.115 55.295 56.400 0.016 0.000 0.873 212 E CB 1.736 31.443 29.700 0.011 0.000 1.229 212 E HN 0.183 nan 8.360 nan 0.000 0.422 213 V N 1.685 121.607 119.914 0.012 0.000 2.529 213 V HA 0.004 4.124 4.120 -0.000 0.000 0.292 213 V C -0.052 176.045 176.094 0.005 0.000 1.028 213 V CA -0.267 62.038 62.300 0.010 0.000 1.074 213 V CB 0.946 32.773 31.823 0.006 0.000 0.958 213 V HN 0.435 nan 8.190 nan 0.000 0.481 214 V N 6.563 126.480 119.914 0.004 0.000 2.405 214 V HA 0.223 4.343 4.120 -0.000 0.000 0.264 214 V C 0.213 176.295 176.094 -0.020 0.000 1.048 214 V CA -0.413 61.883 62.300 -0.007 0.000 0.966 214 V CB 0.616 32.438 31.823 -0.001 0.000 1.015 214 V HN 1.091 nan 8.190 nan 0.000 0.477 215 D N 4.593 124.975 120.400 -0.029 0.000 2.650 215 D HA 0.586 5.226 4.640 -0.000 0.000 0.255 215 D C 1.136 177.383 176.300 -0.088 0.000 1.135 215 D CA -0.131 53.844 54.000 -0.041 0.000 1.099 215 D CB 1.307 42.095 40.800 -0.020 0.000 1.273 215 D HN 0.308 nan 8.370 nan 0.000 0.628 216 A N -0.212 122.547 122.820 -0.102 0.000 1.902 216 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 216 A C 1.585 179.019 177.584 -0.249 0.000 1.181 216 A CA 1.905 53.803 52.037 -0.233 0.000 0.623 216 A CB -0.919 18.017 19.000 -0.107 0.000 0.818 216 A HN 0.590 nan 8.150 nan 0.000 0.443 217 D N -0.765 119.618 120.400 -0.028 0.000 2.117 217 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 217 D C 2.148 178.460 176.300 0.020 0.000 0.987 217 D CA 2.009 56.049 54.000 0.067 0.000 0.829 217 D CB -0.745 40.098 40.800 0.071 0.000 0.961 217 D HN 0.554 nan 8.370 nan 0.000 0.460 218 T N 0.113 114.652 114.554 -0.026 0.000 2.867 218 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 218 T C 1.997 176.667 174.700 -0.050 0.000 1.057 218 T CA 0.521 62.607 62.100 -0.023 0.000 1.136 218 T CB -0.072 68.784 68.868 -0.019 0.000 0.874 218 T HN -0.067 nan 8.240 nan 0.000 0.466 219 I N 0.414 120.903 120.570 -0.134 0.000 2.163 219 I HA -0.044 4.126 4.170 -0.000 0.000 0.240 219 I C 2.301 178.355 176.117 -0.106 0.000 1.081 219 I CA 1.392 62.589 61.300 -0.172 0.000 1.353 219 I CB -1.536 36.289 38.000 -0.292 0.000 1.054 219 I HN 0.298 nan 8.210 nan 0.000 0.407 220 Y N 1.105 121.428 120.300 0.038 0.000 2.274 220 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 220 Y C 2.765 178.677 175.900 0.021 0.000 1.145 220 Y CA 1.039 59.161 58.100 0.037 0.000 1.203 220 Y CB -1.056 37.433 38.460 0.050 0.000 0.984 220 Y HN 0.314 nan 8.280 nan 0.000 0.533 221 Q N 0.179 120.062 119.800 0.138 0.000 2.020 221 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 221 Q C 2.003 178.034 176.000 0.051 0.000 0.982 221 Q CA 1.700 57.551 55.803 0.080 0.000 0.838 221 Q CB -0.180 28.589 28.738 0.051 0.000 0.899 221 Q HN 0.358 nan 8.270 nan 0.000 0.423 222 I N 0.529 121.117 120.570 0.029 0.000 2.454 222 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 222 I C 2.096 178.225 176.117 0.019 0.000 1.156 222 I CA 1.329 62.635 61.300 0.010 0.000 1.433 222 I CB -1.020 36.973 38.000 -0.013 0.000 1.082 222 I HN 0.250 nan 8.210 nan 0.000 0.432 223 T N 0.538 115.118 114.554 0.044 0.000 3.067 223 T HA 0.268 4.618 4.350 -0.000 0.000 0.257 223 T C 0.990 175.719 174.700 0.048 0.000 1.105 223 T CA 0.372 62.501 62.100 0.048 0.000 1.104 223 T CB 0.062 68.978 68.868 0.079 0.000 0.925 223 T HN 0.334 nan 8.240 nan 0.000 0.498 224 A N 0.000 122.853 122.820 0.055 0.000 2.254 224 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 224 A CA 0.000 52.061 52.037 0.040 0.000 0.836 224 A CB 0.000 19.028 19.000 0.047 0.000 0.831 224 A HN 0.000 nan 8.150 nan 0.000 0.486