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 3pvy_1_A DATA FIRST_RESID -1 DATA SEQUENCE MRSTQEERFE QRIAQETAIE PQDWMPDAYR KTLIRQIGQH AHSEIVGMLP DATA SEQUENCE EGNWITRAPT LRRKAILLAK VQDEAGHGLY LYSAAETLGC AREDIYQKML DATA SEQUENCE DGRMKYSSIF NYPTLSWADI GVIGWLVDGA AIVNQVALCR TSYGPYARAM DATA SEQUENCE VKICKEESFH QRQGFEACMA LAQGSEAQKQ MLQDAINRFW WPALMMFGPN DATA SEQUENCE DDNSPNSARS LTWKIKRFTN DELRQRFVDN TVPQVEMLGM TVPDPDLHFD DATA SEQUENCE TESGHYRFGE IDWQEFNEVI NGRGICNQER LDAKRKAWEE GTWVREAALA DATA SEQUENCE HAQK 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.310 176.300 0.017 0.000 1.140 -1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 -1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 0 R N 0.963 121.478 120.500 0.025 0.000 2.698 0 R HA 0.234 4.574 4.340 0.001 0.000 0.266 0 R C 0.835 177.130 176.300 -0.007 0.000 1.026 0 R CA 0.296 56.413 56.100 0.028 0.000 1.102 0 R CB 0.458 30.786 30.300 0.048 0.000 0.978 0 R HN 0.769 nan 8.270 nan 0.000 0.436 1 S N 0.737 116.418 115.700 -0.033 0.000 2.596 1 S HA -0.001 4.469 4.470 0.001 0.000 0.260 1 S C 1.122 175.649 174.600 -0.121 0.000 1.336 1 S CA -0.489 57.659 58.200 -0.087 0.000 0.993 1 S CB 1.270 64.391 63.200 -0.132 0.000 0.923 1 S HN 0.567 nan 8.310 nan 0.000 0.567 2 T N 1.326 115.797 114.554 -0.139 0.000 2.788 2 T HA -0.105 4.245 4.350 0.001 0.000 0.268 2 T C 1.992 176.558 174.700 -0.223 0.000 1.044 2 T CA 1.350 63.367 62.100 -0.138 0.000 1.139 2 T CB -0.356 68.444 68.868 -0.113 0.000 0.867 2 T HN 0.548 nan 8.240 nan 0.000 0.454 3 Q N 1.028 120.586 119.800 -0.402 0.000 2.061 3 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 3 Q C 2.333 177.884 176.000 -0.748 0.000 0.984 3 Q CA 1.542 56.883 55.803 -0.770 0.000 0.846 3 Q CB -0.300 27.613 28.738 -1.376 0.000 0.902 3 Q HN 0.657 nan 8.270 nan 0.000 0.421 4 E N 0.346 120.230 120.200 -0.527 0.000 2.051 4 E HA -0.220 4.131 4.350 0.001 0.000 0.192 4 E C 1.961 178.623 176.600 0.103 0.000 0.991 4 E CA 1.186 57.541 56.400 -0.075 0.000 0.799 4 E CB 0.003 29.734 29.700 0.051 0.000 0.748 4 E HN 0.222 nan 8.360 nan 0.000 0.449 5 E N 1.196 121.406 120.200 0.017 0.000 2.051 5 E HA -0.205 4.145 4.350 0.001 0.000 0.192 5 E C 1.990 178.628 176.600 0.063 0.000 0.991 5 E CA 1.376 57.807 56.400 0.051 0.000 0.799 5 E CB -0.074 29.631 29.700 0.009 0.000 0.748 5 E HN 0.069 nan 8.360 nan 0.000 0.449 6 R N -0.994 119.519 120.500 0.022 0.000 2.091 6 R HA -0.178 4.162 4.340 0.001 0.000 0.238 6 R C 2.288 178.649 176.300 0.100 0.000 1.136 6 R CA 1.595 57.716 56.100 0.034 0.000 0.959 6 R CB -0.621 29.678 30.300 -0.002 0.000 0.856 6 R HN 0.313 nan 8.270 nan 0.000 0.437 7 F N 2.045 122.026 119.950 0.051 0.000 2.069 7 F HA -0.231 4.296 4.527 0.000 0.000 0.298 7 F C 2.210 178.046 175.800 0.059 0.000 1.113 7 F CA 1.832 59.889 58.000 0.094 0.000 1.214 7 F CB -0.133 39.016 39.000 0.248 0.000 0.978 7 F HN 0.049 nan 8.300 nan 0.000 0.474 8 E N 0.335 120.675 120.200 0.234 0.000 2.085 8 E HA -0.277 4.073 4.350 0.001 0.000 0.194 8 E C 2.162 178.769 176.600 0.012 0.000 0.994 8 E CA 1.735 58.229 56.400 0.157 0.000 0.801 8 E CB -0.719 29.110 29.700 0.215 0.000 0.743 8 E HN 0.640 nan 8.360 nan 0.000 0.453 9 Q N 0.192 119.996 119.800 0.008 0.000 2.084 9 Q HA -0.096 4.244 4.340 0.001 0.000 0.202 9 Q C 2.333 178.293 176.000 -0.066 0.000 0.978 9 Q CA 1.083 56.874 55.803 -0.019 0.000 0.844 9 Q CB -0.136 28.599 28.738 -0.005 0.000 0.898 9 Q HN 0.191 nan 8.270 nan 0.000 0.426 10 R N 0.110 120.536 120.500 -0.123 0.000 2.081 10 R HA -0.118 4.223 4.340 0.001 0.000 0.235 10 R C 2.247 178.424 176.300 -0.205 0.000 1.131 10 R CA 1.026 57.027 56.100 -0.166 0.000 0.960 10 R CB -0.209 29.962 30.300 -0.214 0.000 0.856 10 R HN 0.239 nan 8.270 nan 0.000 0.436 11 I N 0.792 121.179 120.570 -0.306 0.000 2.179 11 I HA -0.229 3.941 4.170 0.001 0.000 0.242 11 I C 2.526 178.597 176.117 -0.076 0.000 1.088 11 I CA 1.443 62.616 61.300 -0.212 0.000 1.357 11 I CB -1.401 36.487 38.000 -0.187 0.000 1.051 11 I HN 0.157 nan 8.210 nan 0.000 0.409 12 A N 0.949 123.739 122.820 -0.050 0.000 1.978 12 A HA -0.217 4.103 4.320 0.001 0.000 0.220 12 A C 2.102 179.671 177.584 -0.025 0.000 1.170 12 A CA 1.665 53.690 52.037 -0.020 0.000 0.636 12 A CB -0.740 18.256 19.000 -0.007 0.000 0.810 12 A HN 0.721 nan 8.150 nan 0.000 0.448 13 Q N -1.323 118.455 119.800 -0.037 0.000 2.365 13 Q HA 0.078 4.418 4.340 0.001 0.000 0.203 13 Q C -0.560 175.423 176.000 -0.028 0.000 0.929 13 Q CA 0.545 56.331 55.803 -0.029 0.000 0.948 13 Q CB 0.035 28.756 28.738 -0.028 0.000 1.043 13 Q HN 0.491 nan 8.270 nan 0.000 0.505 14 E N 0.059 120.240 120.200 -0.033 0.000 2.637 14 E HA -0.129 4.221 4.350 0.001 0.000 0.265 14 E C -0.947 175.638 176.600 -0.024 0.000 1.073 14 E CA 1.156 57.542 56.400 -0.023 0.000 0.778 14 E CB -2.521 27.172 29.700 -0.012 0.000 1.362 14 E HN 0.386 nan 8.360 nan 0.000 0.413 15 T N 0.842 115.371 114.554 -0.042 0.000 2.779 15 T HA 0.417 4.768 4.350 0.001 0.000 0.296 15 T C 0.552 175.233 174.700 -0.033 0.000 0.938 15 T CA 0.358 62.436 62.100 -0.037 0.000 1.119 15 T CB 0.982 69.823 68.868 -0.045 0.000 0.891 15 T HN 0.360 nan 8.240 nan 0.000 0.526 16 A N 5.184 127.999 122.820 -0.009 0.000 2.520 16 A HA 0.338 4.659 4.320 0.001 0.000 0.245 16 A C 0.563 178.164 177.584 0.029 0.000 1.072 16 A CA -0.457 51.588 52.037 0.013 0.000 0.761 16 A CB -0.148 18.850 19.000 -0.004 0.000 1.004 16 A HN 0.723 nan 8.150 nan 0.000 0.499 17 I N 2.612 123.244 120.570 0.103 0.000 2.496 17 I HA 0.231 4.401 4.170 0.001 0.000 0.285 17 I C 0.555 176.766 176.117 0.157 0.000 1.080 17 I CA 0.198 61.616 61.300 0.197 0.000 1.404 17 I CB 0.286 38.523 38.000 0.395 0.000 1.403 17 I HN 0.617 nan 8.210 nan 0.000 0.539 18 E N 7.490 127.772 120.200 0.136 0.000 2.299 18 E HA 0.396 4.746 4.350 0.001 0.000 0.260 18 E C -1.865 174.845 176.600 0.184 0.000 0.944 18 E CA -1.892 54.531 56.400 0.038 0.000 0.815 18 E CB 1.068 30.774 29.700 0.010 0.000 1.252 18 E HN 0.196 nan 8.360 nan 0.000 0.418 19 P HA -0.054 nan 4.420 nan 0.000 0.225 19 P C 0.677 178.066 177.300 0.149 0.000 1.148 19 P CA 1.269 64.503 63.100 0.224 0.000 0.779 19 P CB 0.364 32.152 31.700 0.148 0.000 0.780 20 Q N -1.239 118.629 119.800 0.113 0.000 2.408 20 Q HA 0.034 4.375 4.340 0.001 0.000 0.205 20 Q C 0.074 176.141 176.000 0.112 0.000 0.919 20 Q CA 0.069 55.928 55.803 0.093 0.000 0.932 20 Q CB 0.008 28.789 28.738 0.070 0.000 1.058 20 Q HN 0.303 nan 8.270 nan 0.000 0.517 21 D N 0.043 120.526 120.400 0.139 0.000 2.372 21 D HA -0.017 4.623 4.640 0.001 0.000 0.243 21 D C -0.703 175.709 176.300 0.185 0.000 1.121 21 D CA -0.249 53.856 54.000 0.176 0.000 0.898 21 D CB 0.488 41.403 40.800 0.191 0.000 1.202 21 D HN 0.082 nan 8.370 nan 0.000 0.428 22 W N 2.874 124.205 121.300 0.052 0.000 2.193 22 W HA 0.187 4.847 4.660 0.001 0.000 0.338 22 W C -0.144 176.340 176.519 -0.058 0.000 1.310 22 W CA -0.188 57.154 57.345 -0.006 0.000 1.243 22 W CB 0.229 29.681 29.460 -0.015 0.000 1.165 22 W HN 0.270 nan 8.180 nan 0.000 0.566 23 M N 5.682 124.540 119.600 -1.237 0.000 2.484 23 M HA 0.522 5.002 4.480 0.001 0.000 0.289 23 M C -2.786 172.127 176.300 -2.310 0.000 1.206 23 M CA -2.487 51.823 55.300 -1.651 0.000 0.892 23 M CB 1.805 33.937 32.600 -0.780 0.000 1.712 23 M HN 0.078 nan 8.290 nan 0.000 0.462 24 P HA 0.049 nan 4.420 nan 0.000 0.266 24 P C -0.352 176.486 177.300 -0.771 0.000 1.195 24 P CA 0.364 62.727 63.100 -1.228 0.000 0.768 24 P CB 0.490 31.595 31.700 -0.991 0.000 0.838 25 D N 3.045 123.179 120.400 -0.443 0.000 2.144 25 D HA -0.180 4.460 4.640 0.001 0.000 0.199 25 D C 1.786 177.974 176.300 -0.185 0.000 0.984 25 D CA 1.734 55.568 54.000 -0.277 0.000 0.834 25 D CB -0.203 40.512 40.800 -0.142 0.000 0.955 25 D HN 0.344 nan 8.370 nan 0.000 0.465 26 A N -1.010 121.753 122.820 -0.095 0.000 2.015 26 A HA -0.122 4.198 4.320 0.001 0.000 0.219 26 A C 2.058 179.662 177.584 0.033 0.000 1.163 26 A CA 1.082 53.148 52.037 0.049 0.000 0.646 26 A CB -0.994 18.156 19.000 0.249 0.000 0.806 26 A HN 0.521 nan 8.150 nan 0.000 0.448 27 Y N 0.241 120.274 120.300 -0.444 0.000 2.163 27 Y HA -0.160 4.390 4.550 0.001 0.000 0.288 27 Y C 2.524 178.196 175.900 -0.381 0.000 1.136 27 Y CA 2.070 59.827 58.100 -0.572 0.000 1.147 27 Y CB -0.299 37.431 38.460 -1.218 0.000 0.987 27 Y HN 0.284 nan 8.280 nan 0.000 0.509 28 R N 0.636 120.953 120.500 -0.305 0.000 2.083 28 R HA -0.201 4.140 4.340 0.001 0.000 0.237 28 R C 2.179 178.313 176.300 -0.276 0.000 1.137 28 R CA 2.210 58.114 56.100 -0.327 0.000 0.951 28 R CB -0.183 29.949 30.300 -0.279 0.000 0.851 28 R HN 0.319 nan 8.270 nan 0.000 0.434 29 K N -1.006 119.280 120.400 -0.190 0.000 2.103 29 K HA -0.084 4.236 4.320 0.001 0.000 0.204 29 K C 2.108 178.637 176.600 -0.119 0.000 1.052 29 K CA 1.620 57.831 56.287 -0.128 0.000 0.945 29 K CB -0.171 32.283 32.500 -0.075 0.000 0.722 29 K HN 0.143 nan 8.250 nan 0.000 0.443 30 T N 1.149 115.637 114.554 -0.109 0.000 2.867 30 T HA -0.007 4.344 4.350 0.001 0.000 0.268 30 T C 1.681 176.288 174.700 -0.155 0.000 1.057 30 T CA 0.748 62.800 62.100 -0.079 0.000 1.136 30 T CB -0.008 68.871 68.868 0.018 0.000 0.874 30 T HN 0.082 nan 8.240 nan 0.000 0.466 31 L N 0.025 121.075 121.223 -0.289 0.000 2.109 31 L HA 0.084 4.424 4.340 0.001 0.000 0.207 31 L C 2.396 179.088 176.870 -0.296 0.000 1.086 31 L CA 0.887 55.516 54.840 -0.352 0.000 0.760 31 L CB -0.354 41.365 42.059 -0.566 0.000 0.910 31 L HN 0.299 nan 8.230 nan 0.000 0.437 32 I N -0.373 120.054 120.570 -0.238 0.000 2.179 32 I HA -0.327 3.844 4.170 0.001 0.000 0.242 32 I C 2.864 178.902 176.117 -0.132 0.000 1.088 32 I CA 1.212 62.413 61.300 -0.165 0.000 1.357 32 I CB -0.334 37.595 38.000 -0.118 0.000 1.051 32 I HN 0.260 nan 8.210 nan 0.000 0.409 33 R N 0.842 121.277 120.500 -0.109 0.000 2.082 33 R HA -0.280 4.060 4.340 0.001 0.000 0.234 33 R C 2.340 178.587 176.300 -0.089 0.000 1.136 33 R CA 2.311 58.367 56.100 -0.072 0.000 0.935 33 R CB -0.372 29.900 30.300 -0.046 0.000 0.842 33 R HN 0.400 nan 8.270 nan 0.000 0.430 34 Q N 0.143 119.878 119.800 -0.107 0.000 2.049 34 Q HA -0.097 4.243 4.340 0.001 0.000 0.198 34 Q C 2.245 178.167 176.000 -0.130 0.000 0.971 34 Q CA 1.684 57.440 55.803 -0.078 0.000 0.833 34 Q CB -0.028 28.701 28.738 -0.016 0.000 0.896 34 Q HN 0.476 nan 8.270 nan 0.000 0.434 35 I N 0.242 120.619 120.570 -0.321 0.000 2.226 35 I HA -0.187 3.983 4.170 0.001 0.000 0.245 35 I C 2.339 178.300 176.117 -0.260 0.000 1.100 35 I CA 1.096 62.147 61.300 -0.415 0.000 1.374 35 I CB -0.670 36.984 38.000 -0.576 0.000 1.057 35 I HN 0.355 nan 8.210 nan 0.000 0.413 36 G N 0.219 108.866 108.800 -0.254 0.000 2.446 36 G HA2 -0.252 3.709 3.960 0.001 0.000 0.217 36 G HA3 -0.252 3.709 3.960 0.001 0.000 0.217 36 G C 1.598 176.105 174.900 -0.656 0.000 1.168 36 G CA 0.513 45.400 45.100 -0.356 0.000 0.771 36 G HN 0.421 nan 8.290 nan 0.000 0.551 37 Q N -0.966 118.625 119.800 -0.347 0.000 2.172 37 Q HA -0.045 4.295 4.340 0.001 0.000 0.200 37 Q C 2.155 178.169 176.000 0.023 0.000 0.964 37 Q CA 0.906 56.626 55.803 -0.139 0.000 0.855 37 Q CB -0.212 28.537 28.738 0.018 0.000 0.918 37 Q HN 0.777 nan 8.270 nan 0.000 0.444 38 H N 0.010 119.024 119.070 -0.094 0.000 2.352 38 H HA -0.132 4.424 4.556 0.001 0.000 0.299 38 H C 2.034 177.327 175.328 -0.058 0.000 1.097 38 H CA 1.068 57.108 56.048 -0.013 0.000 1.311 38 H CB 0.218 29.995 29.762 0.025 0.000 1.377 38 H HN 0.311 nan 8.280 nan 0.000 0.504 39 A N 0.355 123.094 122.820 -0.135 0.000 1.898 39 A HA -0.201 4.120 4.320 0.001 0.000 0.216 39 A C 1.949 179.452 177.584 -0.136 0.000 1.181 39 A CA 1.552 53.330 52.037 -0.433 0.000 0.620 39 A CB -0.627 17.618 19.000 -1.259 0.000 0.819 39 A HN 0.518 nan 8.150 nan 0.000 0.442 40 H N 0.476 119.571 119.070 0.041 0.000 2.353 40 H HA -0.091 4.465 4.556 0.000 0.000 0.298 40 H C 2.523 177.974 175.328 0.206 0.000 1.103 40 H CA 1.523 57.707 56.048 0.226 0.000 1.293 40 H CB -0.813 29.105 29.762 0.261 0.000 1.372 40 H HN 0.453 nan 8.280 nan 0.000 0.501 41 S N 0.745 116.672 115.700 0.378 0.000 2.368 41 S HA -0.128 4.343 4.470 0.001 0.000 0.225 41 S C 1.993 176.764 174.600 0.284 0.000 1.030 41 S CA 1.074 59.538 58.200 0.439 0.000 0.999 41 S CB 0.055 63.522 63.200 0.445 0.000 0.844 41 S HN 0.457 nan 8.310 nan 0.000 0.459 42 E N 1.227 121.549 120.200 0.204 0.000 2.085 42 E HA -0.108 4.242 4.350 0.001 0.000 0.194 42 E C 2.057 178.643 176.600 -0.023 0.000 0.994 42 E CA 0.885 57.338 56.400 0.089 0.000 0.801 42 E CB -0.464 29.288 29.700 0.087 0.000 0.743 42 E HN 0.515 nan 8.360 nan 0.000 0.453 43 I N 0.568 121.167 120.570 0.049 0.000 2.163 43 I HA -0.221 3.950 4.170 0.001 0.000 0.240 43 I C 2.446 178.512 176.117 -0.084 0.000 1.081 43 I CA 0.818 62.144 61.300 0.043 0.000 1.353 43 I CB -0.279 37.855 38.000 0.225 0.000 1.054 43 I HN -0.060 nan 8.210 nan 0.000 0.407 44 V N 1.055 120.883 119.914 -0.144 0.000 2.427 44 V HA -0.182 3.938 4.120 0.001 0.000 0.248 44 V C 2.512 178.317 176.094 -0.483 0.000 1.051 44 V CA 1.989 64.101 62.300 -0.313 0.000 1.048 44 V CB -1.307 30.175 31.823 -0.568 0.000 0.666 44 V HN 0.584 nan 8.190 nan 0.000 0.456 45 G N -0.662 107.589 108.800 -0.915 0.000 2.535 45 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 45 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 45 G C 1.501 175.991 174.900 -0.682 0.000 1.122 45 G CA 0.560 44.627 45.100 -1.721 0.000 0.769 45 G HN 0.470 nan 8.290 nan 0.000 0.549 46 M N -0.234 119.141 119.600 -0.375 0.000 2.374 46 M HA 0.125 4.606 4.480 0.001 0.000 0.264 46 M C 2.238 178.466 176.300 -0.119 0.000 1.067 46 M CA 0.777 55.963 55.300 -0.189 0.000 1.103 46 M CB -0.182 32.345 32.600 -0.122 0.000 1.402 46 M HN 0.186 nan 8.290 nan 0.000 0.444 47 L N -0.002 121.141 121.223 -0.132 0.000 2.049 47 L HA -0.068 4.272 4.340 0.001 0.000 0.203 47 L C -0.327 176.562 176.870 0.032 0.000 1.074 47 L CA 0.958 55.772 54.840 -0.042 0.000 0.749 47 L CB -2.140 39.892 42.059 -0.045 0.000 0.907 47 L HN 0.139 nan 8.230 nan 0.000 0.439 48 P HA -0.169 nan 4.420 nan 0.000 0.217 48 P C 1.177 178.583 177.300 0.177 0.000 1.150 48 P CA 1.472 64.675 63.100 0.172 0.000 0.832 48 P CB 0.104 31.963 31.700 0.266 0.000 0.787 49 E N -0.383 119.874 120.200 0.095 0.000 2.076 49 E HA -0.037 4.313 4.350 0.001 0.000 0.190 49 E C 2.380 179.067 176.600 0.145 0.000 0.979 49 E CA 0.935 57.398 56.400 0.105 0.000 0.807 49 E CB -0.776 28.942 29.700 0.030 0.000 0.761 49 E HN 0.222 nan 8.360 nan 0.000 0.454 50 G N 1.468 110.317 108.800 0.082 0.000 2.450 50 G HA2 -0.346 3.615 3.960 0.001 0.000 0.220 50 G HA3 -0.346 3.615 3.960 0.001 0.000 0.220 50 G C 1.305 176.261 174.900 0.094 0.000 1.130 50 G CA 0.816 45.959 45.100 0.072 0.000 0.760 50 G HN 0.257 nan 8.290 nan 0.000 0.557 51 N N -0.843 117.928 118.700 0.120 0.000 2.192 51 N HA -0.156 4.584 4.740 0.001 0.000 0.188 51 N C 1.465 176.975 175.510 0.000 0.000 1.013 51 N CA 1.092 54.193 53.050 0.084 0.000 0.863 51 N CB -0.163 38.427 38.487 0.171 0.000 0.990 51 N HN 0.540 nan 8.380 nan 0.000 0.430 52 W N 0.348 121.716 121.300 0.113 0.000 3.127 52 W HA 0.410 5.070 4.660 0.000 0.000 0.344 52 W C 1.685 178.306 176.519 0.170 0.000 1.151 52 W CA -0.620 56.830 57.345 0.174 0.000 1.765 52 W CB 0.081 29.705 29.460 0.272 0.000 1.085 52 W HN -0.025 nan 8.180 nan 0.000 0.596 53 I N 0.491 121.208 120.570 0.245 0.000 2.194 53 I HA -0.349 3.822 4.170 0.001 0.000 0.246 53 I C 2.578 178.756 176.117 0.102 0.000 1.093 53 I CA 2.170 63.573 61.300 0.172 0.000 1.355 53 I CB -0.629 37.432 38.000 0.101 0.000 1.046 53 I HN -0.013 nan 8.210 nan 0.000 0.413 54 T N -2.222 112.354 114.554 0.036 0.000 3.085 54 T HA -0.017 4.333 4.350 0.001 0.000 0.263 54 T C 1.757 176.439 174.700 -0.029 0.000 1.127 54 T CA 0.524 62.617 62.100 -0.011 0.000 1.103 54 T CB -0.130 68.711 68.868 -0.045 0.000 0.921 54 T HN 0.321 nan 8.240 nan 0.000 0.510 55 R N 0.464 120.957 120.500 -0.012 0.000 2.437 55 R HA 0.530 4.870 4.340 0.001 0.000 0.257 55 R C 0.814 177.205 176.300 0.151 0.000 0.927 55 R CA 0.004 56.093 56.100 -0.019 0.000 1.078 55 R CB 0.409 30.493 30.300 -0.360 0.000 1.161 55 R HN 0.403 nan 8.270 nan 0.000 0.529 56 A N 2.726 125.629 122.820 0.138 0.000 2.565 56 A HA 0.061 4.382 4.320 0.001 0.000 0.237 56 A C -1.337 176.032 177.584 -0.359 0.000 1.053 56 A CA -0.775 51.142 52.037 -0.201 0.000 0.755 56 A CB 0.101 19.016 19.000 -0.141 0.000 0.980 56 A HN 0.051 nan 8.150 nan 0.000 0.506 57 P HA -0.013 nan 4.420 nan 0.000 0.222 57 P C 0.554 177.691 177.300 -0.271 0.000 1.153 57 P CA 1.645 64.497 63.100 -0.412 0.000 0.798 57 P CB -0.111 31.267 31.700 -0.538 0.000 0.796 58 T N -4.196 110.189 114.554 -0.281 0.000 2.901 58 T HA 0.433 4.784 4.350 0.001 0.000 0.293 58 T C 1.107 175.744 174.700 -0.104 0.000 1.084 58 T CA -0.861 61.150 62.100 -0.149 0.000 1.008 58 T CB 1.237 70.037 68.868 -0.113 0.000 1.170 58 T HN -0.222 nan 8.240 nan 0.000 0.509 59 L N 0.152 121.342 121.223 -0.055 0.000 2.093 59 L HA 0.005 4.346 4.340 0.001 0.000 0.208 59 L C 3.079 179.949 176.870 0.000 0.000 1.085 59 L CA 1.224 56.050 54.840 -0.023 0.000 0.755 59 L CB -0.540 41.512 42.059 -0.012 0.000 0.904 59 L HN 0.771 nan 8.230 nan 0.000 0.435 60 R N 0.179 120.681 120.500 0.003 0.000 2.073 60 R HA -0.143 4.198 4.340 0.001 0.000 0.234 60 R C 2.563 178.897 176.300 0.057 0.000 1.134 60 R CA 1.270 57.389 56.100 0.032 0.000 0.952 60 R CB 0.002 30.319 30.300 0.029 0.000 0.850 60 R HN 0.190 nan 8.270 nan 0.000 0.433 61 R N 0.725 121.246 120.500 0.035 0.000 2.092 61 R HA -0.100 4.240 4.340 0.001 0.000 0.231 61 R C 2.160 178.545 176.300 0.141 0.000 1.119 61 R CA 1.138 57.304 56.100 0.110 0.000 0.970 61 R CB -0.421 29.911 30.300 0.054 0.000 0.864 61 R HN 0.301 nan 8.270 nan 0.000 0.440 62 K N 0.560 120.986 120.400 0.044 0.000 2.026 62 K HA -0.094 4.226 4.320 0.001 0.000 0.208 62 K C 1.993 178.650 176.600 0.094 0.000 1.048 62 K CA 1.500 57.830 56.287 0.073 0.000 0.929 62 K CB -0.060 32.451 32.500 0.018 0.000 0.713 62 K HN 0.114 nan 8.250 nan 0.000 0.439 63 A N 1.168 124.035 122.820 0.079 0.000 1.902 63 A HA -0.135 4.186 4.320 0.001 0.000 0.217 63 A C 2.072 179.728 177.584 0.119 0.000 1.181 63 A CA 1.421 53.509 52.037 0.085 0.000 0.623 63 A CB -0.549 18.495 19.000 0.074 0.000 0.818 63 A HN 0.333 nan 8.150 nan 0.000 0.443 64 I N -0.846 119.811 120.570 0.146 0.000 2.226 64 I HA -0.235 3.935 4.170 0.001 0.000 0.245 64 I C 2.408 178.625 176.117 0.167 0.000 1.100 64 I CA 1.175 62.588 61.300 0.188 0.000 1.374 64 I CB -0.225 37.888 38.000 0.188 0.000 1.057 64 I HN 0.391 nan 8.210 nan 0.000 0.413 65 L N 0.478 121.800 121.223 0.166 0.000 2.056 65 L HA -0.152 4.189 4.340 0.001 0.000 0.207 65 L C 2.252 179.167 176.870 0.074 0.000 1.078 65 L CA 1.734 56.657 54.840 0.139 0.000 0.749 65 L CB -0.463 41.733 42.059 0.228 0.000 0.901 65 L HN 0.126 nan 8.230 nan 0.000 0.433 66 L N -0.690 120.581 121.223 0.079 0.000 2.046 66 L HA -0.211 4.130 4.340 0.001 0.000 0.208 66 L C 2.649 179.529 176.870 0.017 0.000 1.077 66 L CA 1.322 56.188 54.840 0.043 0.000 0.747 66 L CB -0.787 41.300 42.059 0.047 0.000 0.896 66 L HN 0.391 nan 8.230 nan 0.000 0.432 67 A N -0.245 122.605 122.820 0.051 0.000 1.902 67 A HA -0.267 4.053 4.320 0.001 0.000 0.217 67 A C 2.376 179.915 177.584 -0.074 0.000 1.181 67 A CA 1.999 54.074 52.037 0.063 0.000 0.623 67 A CB -0.469 18.646 19.000 0.192 0.000 0.818 67 A HN 0.335 nan 8.150 nan 0.000 0.443 68 K N -0.282 120.001 120.400 -0.196 0.000 2.009 68 K HA -0.122 4.198 4.320 0.001 0.000 0.210 68 K C 1.819 178.232 176.600 -0.312 0.000 1.049 68 K CA 1.854 57.814 56.287 -0.546 0.000 0.929 68 K CB -0.320 31.985 32.500 -0.324 0.000 0.714 68 K HN 0.232 nan 8.250 nan 0.000 0.440 69 V N 1.644 121.464 119.914 -0.155 0.000 2.490 69 V HA -0.254 3.866 4.120 0.001 0.000 0.250 69 V C 2.566 178.581 176.094 -0.132 0.000 1.061 69 V CA 2.129 64.357 62.300 -0.120 0.000 1.064 69 V CB -0.605 31.182 31.823 -0.060 0.000 0.670 69 V HN 0.519 nan 8.190 nan 0.000 0.461 70 Q N 0.097 119.829 119.800 -0.114 0.000 2.096 70 Q HA -0.275 4.065 4.340 0.001 0.000 0.204 70 Q C 1.836 177.734 176.000 -0.171 0.000 0.982 70 Q CA 2.254 57.993 55.803 -0.107 0.000 0.850 70 Q CB -0.203 28.500 28.738 -0.058 0.000 0.901 70 Q HN 0.564 nan 8.270 nan 0.000 0.422 71 D N 0.267 120.534 120.400 -0.222 0.000 2.178 71 D HA -0.125 4.516 4.640 0.001 0.000 0.202 71 D C 1.555 177.443 176.300 -0.687 0.000 0.974 71 D CA 1.151 54.931 54.000 -0.366 0.000 0.841 71 D CB -0.002 40.674 40.800 -0.206 0.000 0.953 71 D HN 0.459 nan 8.370 nan 0.000 0.478 72 E N 0.466 120.415 120.200 -0.418 0.000 2.106 72 E HA -0.103 4.247 4.350 0.001 0.000 0.192 72 E C 2.080 178.558 176.600 -0.203 0.000 0.984 72 E CA 0.931 57.165 56.400 -0.276 0.000 0.806 72 E CB -0.008 29.605 29.700 -0.145 0.000 0.750 72 E HN 0.182 nan 8.360 nan 0.000 0.458 73 A N 1.243 123.950 122.820 -0.188 0.000 1.877 73 A HA -0.118 4.202 4.320 0.001 0.000 0.216 73 A C 2.449 179.924 177.584 -0.181 0.000 1.186 73 A CA 1.745 53.701 52.037 -0.134 0.000 0.620 73 A CB -1.246 17.687 19.000 -0.112 0.000 0.822 73 A HN 0.366 nan 8.150 nan 0.000 0.443 74 G N -0.944 107.686 108.800 -0.282 0.000 2.440 74 G HA2 -0.263 3.697 3.960 0.001 0.000 0.218 74 G HA3 -0.263 3.697 3.960 0.001 0.000 0.218 74 G C 1.370 175.926 174.900 -0.572 0.000 1.154 74 G CA 1.221 46.059 45.100 -0.438 0.000 0.767 74 G HN 0.811 nan 8.290 nan 0.000 0.552 75 H N 0.001 118.892 119.070 -0.299 0.000 2.387 75 H HA 0.000 4.557 4.556 0.001 0.000 0.299 75 H C 2.935 178.197 175.328 -0.110 0.000 1.090 75 H CA 0.206 56.187 56.048 -0.112 0.000 1.332 75 H CB -0.050 29.743 29.762 0.052 0.000 1.386 75 H HN 0.408 nan 8.280 nan 0.000 0.516 76 G N 1.157 109.956 108.800 -0.002 0.000 2.476 76 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 76 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 76 G C 1.650 176.539 174.900 -0.019 0.000 1.164 76 G CA 0.874 45.945 45.100 -0.047 0.000 0.768 76 G HN 0.227 nan 8.290 nan 0.000 0.560 77 L N -0.860 120.355 121.223 -0.012 0.000 2.046 77 L HA -0.086 4.254 4.340 0.001 0.000 0.208 77 L C 2.760 179.681 176.870 0.086 0.000 1.077 77 L CA 0.891 55.755 54.840 0.040 0.000 0.747 77 L CB -0.547 41.455 42.059 -0.094 0.000 0.896 77 L HN 0.157 nan 8.230 nan 0.000 0.432 78 Y N 0.155 120.500 120.300 0.076 0.000 2.128 78 Y HA -0.239 4.312 4.550 0.000 0.000 0.284 78 Y C 2.444 178.348 175.900 0.007 0.000 1.154 78 Y CA 0.979 59.107 58.100 0.047 0.000 1.149 78 Y CB -0.983 37.503 38.460 0.043 0.000 0.976 78 Y HN 0.062 nan 8.280 nan 0.000 0.505 79 L N -1.945 119.331 121.223 0.089 0.000 2.093 79 L HA -0.239 4.102 4.340 0.001 0.000 0.208 79 L C 2.186 178.996 176.870 -0.100 0.000 1.085 79 L CA 1.200 55.993 54.840 -0.077 0.000 0.755 79 L CB -0.763 41.156 42.059 -0.233 0.000 0.904 79 L HN 0.159 nan 8.230 nan 0.000 0.435 80 Y N -0.206 120.115 120.300 0.036 0.000 2.181 80 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 80 Y C 2.978 178.898 175.900 0.033 0.000 1.146 80 Y CA 1.257 59.370 58.100 0.022 0.000 1.164 80 Y CB -0.846 37.626 38.460 0.021 0.000 0.982 80 Y HN 0.069 nan 8.280 nan 0.000 0.515 81 S N -0.195 115.629 115.700 0.207 0.000 2.359 81 S HA -0.310 4.161 4.470 0.001 0.000 0.223 81 S C 2.363 177.033 174.600 0.117 0.000 1.039 81 S CA 1.404 59.693 58.200 0.148 0.000 1.042 81 S CB -0.772 62.521 63.200 0.155 0.000 0.915 81 S HN 0.537 nan 8.310 nan 0.000 0.439 82 A N 1.296 124.178 122.820 0.104 0.000 1.877 82 A HA 0.071 4.392 4.320 0.001 0.000 0.216 82 A C 2.364 180.006 177.584 0.098 0.000 1.186 82 A CA 1.871 53.965 52.037 0.095 0.000 0.620 82 A CB -1.167 17.883 19.000 0.084 0.000 0.822 82 A HN 0.553 nan 8.150 nan 0.000 0.443 83 A N -0.226 122.620 122.820 0.042 0.000 1.940 83 A HA -0.195 4.126 4.320 0.001 0.000 0.219 83 A C 1.885 179.498 177.584 0.049 0.000 1.176 83 A CA 1.662 53.705 52.037 0.009 0.000 0.631 83 A CB -0.556 18.444 19.000 0.001 0.000 0.814 83 A HN 0.646 nan 8.150 nan 0.000 0.446 84 E N -0.502 119.749 120.200 0.085 0.000 2.268 84 E HA -0.124 4.226 4.350 0.001 0.000 0.195 84 E C 2.003 178.645 176.600 0.071 0.000 0.995 84 E CA 1.297 57.740 56.400 0.072 0.000 0.836 84 E CB -0.317 29.428 29.700 0.077 0.000 0.763 84 E HN 0.879 nan 8.360 nan 0.000 0.491 85 T N -0.904 113.712 114.554 0.103 0.000 3.007 85 T HA -0.071 4.280 4.350 0.001 0.000 0.270 85 T C 1.678 176.459 174.700 0.134 0.000 1.107 85 T CA 0.562 62.739 62.100 0.129 0.000 1.118 85 T CB -0.129 68.843 68.868 0.172 0.000 0.889 85 T HN 0.084 nan 8.240 nan 0.000 0.506 86 L N 0.440 121.709 121.223 0.076 0.000 2.592 86 L HA 0.415 4.755 4.340 0.001 0.000 0.227 86 L C 1.992 178.842 176.870 -0.032 0.000 1.127 86 L CA 0.425 55.251 54.840 -0.024 0.000 0.884 86 L CB -0.199 41.771 42.059 -0.149 0.000 1.065 86 L HN 0.574 nan 8.230 nan 0.000 0.457 87 G N -0.364 108.437 108.800 0.002 0.000 2.159 87 G HA2 -0.280 3.680 3.960 0.001 0.000 0.227 87 G HA3 -0.280 3.680 3.960 0.001 0.000 0.227 87 G C 0.376 175.274 174.900 -0.004 0.000 0.986 87 G CA -0.033 45.066 45.100 -0.002 0.000 0.651 87 G HN 0.424 nan 8.290 nan 0.000 0.523 88 C N -0.106 119.193 119.300 -0.001 0.000 2.403 88 C HA 0.957 5.417 4.460 0.001 0.000 0.361 88 C C 0.920 175.923 174.990 0.023 0.000 1.274 88 C CA -0.151 58.871 59.018 0.007 0.000 2.433 88 C CB 1.256 29.000 27.740 0.006 0.000 2.323 88 C HN 1.902 nan 8.230 nan 0.000 0.614 89 A N 1.244 124.078 122.820 0.023 0.000 2.303 89 A HA 0.591 4.911 4.320 0.001 0.000 0.320 89 A C 1.213 178.806 177.584 0.014 0.000 1.192 89 A CA -0.684 51.364 52.037 0.018 0.000 0.821 89 A CB 0.488 19.494 19.000 0.011 0.000 1.188 89 A HN 1.093 nan 8.150 nan 0.000 0.492 90 R N 1.630 122.124 120.500 -0.011 0.000 2.133 90 R HA -0.227 4.113 4.340 0.001 0.000 0.245 90 R C 1.729 177.938 176.300 -0.151 0.000 1.137 90 R CA 2.508 58.533 56.100 -0.125 0.000 0.947 90 R CB -0.125 30.033 30.300 -0.235 0.000 0.865 90 R HN 0.877 nan 8.270 nan 0.000 0.437 91 E N 0.444 120.583 120.200 -0.101 0.000 2.110 91 E HA -0.237 4.114 4.350 0.001 0.000 0.193 91 E C 1.494 178.054 176.600 -0.066 0.000 0.988 91 E CA 1.819 58.169 56.400 -0.083 0.000 0.804 91 E CB -0.604 29.098 29.700 0.004 0.000 0.745 91 E HN 0.553 nan 8.360 nan 0.000 0.458 92 D N 1.591 121.976 120.400 -0.025 0.000 2.103 92 D HA -0.113 4.528 4.640 0.001 0.000 0.199 92 D C 2.359 178.659 176.300 -0.001 0.000 0.978 92 D CA 1.903 55.893 54.000 -0.017 0.000 0.829 92 D CB -0.181 40.620 40.800 0.001 0.000 0.981 92 D HN 0.380 nan 8.370 nan 0.000 0.464 93 I N -1.819 118.789 120.570 0.063 0.000 2.394 93 I HA -0.141 4.030 4.170 0.001 0.000 0.251 93 I C 2.116 178.345 176.117 0.187 0.000 1.136 93 I CA 0.868 62.270 61.300 0.170 0.000 1.425 93 I CB -0.710 37.443 38.000 0.255 0.000 1.079 93 I HN 0.001 nan 8.210 nan 0.000 0.425 94 Y N 1.971 122.243 120.300 -0.048 0.000 2.128 94 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 94 Y C 2.798 178.474 175.900 -0.374 0.000 1.154 94 Y CA 2.310 60.257 58.100 -0.255 0.000 1.149 94 Y CB -0.477 37.736 38.460 -0.411 0.000 0.976 94 Y HN 0.252 nan 8.280 nan 0.000 0.505 95 Q N 0.700 120.297 119.800 -0.339 0.000 2.096 95 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 95 Q C 2.059 177.888 176.000 -0.285 0.000 0.982 95 Q CA 2.190 57.769 55.803 -0.373 0.000 0.850 95 Q CB -0.174 28.424 28.738 -0.233 0.000 0.901 95 Q HN 0.437 nan 8.270 nan 0.000 0.422 96 K N -0.607 119.683 120.400 -0.184 0.000 2.147 96 K HA -0.128 4.192 4.320 0.001 0.000 0.205 96 K C 2.035 178.528 176.600 -0.179 0.000 1.049 96 K CA 1.224 57.438 56.287 -0.122 0.000 0.936 96 K CB -0.231 32.253 32.500 -0.026 0.000 0.722 96 K HN 0.341 nan 8.250 nan 0.000 0.446 97 M N 1.201 120.596 119.600 -0.342 0.000 2.077 97 M HA -0.153 4.327 4.480 0.001 0.000 0.261 97 M C 1.970 178.061 176.300 -0.349 0.000 1.070 97 M CA 1.617 56.653 55.300 -0.440 0.000 1.125 97 M CB -0.278 31.736 32.600 -0.978 0.000 1.339 97 M HN 0.138 nan 8.290 nan 0.000 0.409 98 L N 0.098 121.026 121.223 -0.492 0.000 2.081 98 L HA -0.261 4.079 4.340 0.001 0.000 0.212 98 L C 1.628 178.379 176.870 -0.199 0.000 1.080 98 L CA 1.293 55.911 54.840 -0.370 0.000 0.754 98 L CB -0.972 40.811 42.059 -0.459 0.000 0.893 98 L HN 0.284 nan 8.230 nan 0.000 0.433 99 D N -0.277 120.017 120.400 -0.176 0.000 2.355 99 D HA 0.051 4.691 4.640 0.001 0.000 0.218 99 D C 1.605 177.859 176.300 -0.077 0.000 1.004 99 D CA 1.005 54.943 54.000 -0.104 0.000 0.880 99 D CB 0.331 41.077 40.800 -0.091 0.000 0.911 99 D HN 0.401 nan 8.370 nan 0.000 0.528 100 G N 1.266 110.017 108.800 -0.081 0.000 2.143 100 G HA2 -0.377 3.583 3.960 0.001 0.000 0.248 100 G HA3 -0.377 3.583 3.960 0.001 0.000 0.248 100 G C 1.161 176.029 174.900 -0.053 0.000 0.991 100 G CA 0.180 45.246 45.100 -0.056 0.000 0.689 100 G HN 0.344 nan 8.290 nan 0.000 0.522 101 R N -1.130 119.338 120.500 -0.053 0.000 2.246 101 R HA 0.389 4.729 4.340 0.001 0.000 0.199 101 R C 1.259 177.552 176.300 -0.011 0.000 0.984 101 R CA 0.637 56.716 56.100 -0.034 0.000 1.015 101 R CB 0.167 30.448 30.300 -0.033 0.000 0.930 101 R HN 0.482 nan 8.270 nan 0.000 0.475 102 M N -0.061 119.542 119.600 0.004 0.000 2.662 102 M HA 0.321 4.801 4.480 0.001 0.000 0.310 102 M C -0.620 175.720 176.300 0.067 0.000 1.204 102 M CA -0.681 54.663 55.300 0.074 0.000 0.891 102 M CB 2.744 35.474 32.600 0.217 0.000 1.732 102 M HN -0.237 nan 8.290 nan 0.000 0.467 103 K N 0.493 120.938 120.400 0.075 0.000 2.132 103 K HA 0.624 4.944 4.320 0.001 0.000 0.241 103 K C -1.467 175.215 176.600 0.136 0.000 1.000 103 K CA -0.534 55.731 56.287 -0.036 0.000 0.911 103 K CB 1.253 33.692 32.500 -0.101 0.000 1.093 103 K HN 0.553 nan 8.250 nan 0.000 0.460 104 Y N -2.975 117.394 120.300 0.116 0.000 2.638 104 Y HA 0.395 4.946 4.550 0.001 0.000 0.339 104 Y C -0.206 175.762 175.900 0.113 0.000 1.084 104 Y CA -1.499 56.703 58.100 0.169 0.000 1.068 104 Y CB 0.810 39.405 38.460 0.225 0.000 1.294 104 Y HN 0.436 nan 8.280 nan 0.000 0.480 105 S N 1.179 117.068 115.700 0.315 0.000 2.575 105 S HA 0.005 4.475 4.470 0.001 0.000 0.295 105 S C 1.375 175.995 174.600 0.033 0.000 1.267 105 S CA 0.348 58.585 58.200 0.063 0.000 1.074 105 S CB -0.065 63.068 63.200 -0.113 0.000 0.829 105 S HN 1.024 nan 8.310 nan 0.000 0.497 106 S N 5.349 121.017 115.700 -0.054 0.000 2.400 106 S HA -0.238 4.232 4.470 0.001 0.000 0.234 106 S C 1.692 176.362 174.600 0.118 0.000 1.049 106 S CA 1.613 59.810 58.200 -0.005 0.000 1.039 106 S CB -0.650 62.576 63.200 0.043 0.000 0.856 106 S HN 0.786 nan 8.310 nan 0.000 0.465 107 I N 0.811 121.343 120.570 -0.062 0.000 2.454 107 I HA 0.025 4.196 4.170 0.001 0.000 0.254 107 I C 1.160 177.352 176.117 0.125 0.000 1.156 107 I CA 0.699 61.959 61.300 -0.067 0.000 1.433 107 I CB -0.590 37.167 38.000 -0.404 0.000 1.082 107 I HN 0.233 nan 8.210 nan 0.000 0.432 108 F N 0.265 120.408 119.950 0.321 0.000 2.811 108 F HA 0.121 4.648 4.527 0.001 0.000 0.301 108 F C 1.743 177.699 175.800 0.260 0.000 1.151 108 F CA 0.159 58.327 58.000 0.280 0.000 1.412 108 F CB -1.106 38.013 39.000 0.199 0.000 1.113 108 F HN 0.153 nan 8.300 nan 0.000 0.579 109 N N -0.661 118.255 118.700 0.361 0.000 2.383 109 N HA -0.037 4.703 4.740 0.001 0.000 0.192 109 N C -0.604 174.827 175.510 -0.131 0.000 1.141 109 N CA 0.292 53.403 53.050 0.101 0.000 0.851 109 N CB 0.012 38.470 38.487 -0.049 0.000 0.976 109 N HN 0.228 nan 8.380 nan 0.000 0.465 110 Y N 1.308 121.684 120.300 0.126 0.000 2.360 110 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 110 Y C -1.896 174.097 175.900 0.155 0.000 1.039 110 Y CA -2.191 55.925 58.100 0.026 0.000 1.109 110 Y CB 1.434 39.762 38.460 -0.220 0.000 1.201 110 Y HN -0.040 nan 8.280 nan 0.000 0.458 111 P HA 0.131 nan 4.420 nan 0.000 0.282 111 P C -0.761 176.775 177.300 0.393 0.000 1.249 111 P CA -0.620 62.641 63.100 0.268 0.000 0.806 111 P CB 1.157 32.963 31.700 0.177 0.000 0.984 112 T N 0.203 114.999 114.554 0.404 0.000 2.747 112 T HA 0.348 4.698 4.350 0.001 0.000 0.301 112 T C 0.968 175.964 174.700 0.493 0.000 0.952 112 T CA -0.589 61.763 62.100 0.420 0.000 0.983 112 T CB -0.363 68.733 68.868 0.380 0.000 0.930 112 T HN 0.247 nan 8.240 nan 0.000 0.494 113 L N 2.191 123.632 121.223 0.364 0.000 2.640 113 L HA 0.307 4.648 4.340 0.001 0.000 0.230 113 L C 1.069 178.147 176.870 0.346 0.000 1.123 113 L CA -0.329 54.722 54.840 0.351 0.000 0.900 113 L CB -0.123 42.082 42.059 0.243 0.000 1.146 113 L HN 0.885 nan 8.230 nan 0.000 0.484 114 S N -2.924 112.855 115.700 0.132 0.000 2.611 114 S HA 0.072 4.543 4.470 0.001 0.000 0.268 114 S C -0.087 173.943 174.600 -0.950 0.000 1.156 114 S CA -0.917 57.198 58.200 -0.142 0.000 0.817 114 S CB 0.479 63.669 63.200 -0.016 0.000 1.122 114 S HN 0.263 nan 8.310 nan 0.000 0.466 115 W N 1.488 122.053 121.300 -1.224 0.000 2.363 115 W HA -0.089 4.572 4.660 0.001 0.000 0.296 115 W C 1.861 178.050 176.519 -0.549 0.000 1.212 115 W CA 1.873 58.566 57.345 -1.087 0.000 1.260 115 W CB -0.803 28.335 29.460 -0.537 0.000 1.131 115 W HN 0.945 nan 8.180 nan 0.000 0.530 116 A N 1.223 123.731 122.820 -0.520 0.000 1.986 116 A HA -0.289 4.031 4.320 0.001 0.000 0.220 116 A C 1.490 178.774 177.584 -0.500 0.000 1.171 116 A CA 2.365 54.127 52.037 -0.459 0.000 0.640 116 A CB -1.082 17.815 19.000 -0.171 0.000 0.811 116 A HN 0.328 nan 8.150 nan 0.000 0.451 117 D N 0.038 120.153 120.400 -0.475 0.000 2.149 117 D HA -0.140 4.500 4.640 0.001 0.000 0.198 117 D C 1.725 177.643 176.300 -0.636 0.000 0.990 117 D CA 1.007 54.721 54.000 -0.477 0.000 0.839 117 D CB -0.217 40.444 40.800 -0.233 0.000 0.948 117 D HN 0.406 nan 8.370 nan 0.000 0.460 118 I N 0.534 120.651 120.570 -0.755 0.000 2.252 118 I HA -0.073 4.098 4.170 0.001 0.000 0.245 118 I C 2.505 178.242 176.117 -0.634 0.000 1.102 118 I CA 1.181 62.055 61.300 -0.710 0.000 1.385 118 I CB -1.573 35.853 38.000 -0.957 0.000 1.064 118 I HN 0.017 nan 8.210 nan 0.000 0.414 119 G N 0.583 108.930 108.800 -0.755 0.000 2.408 119 G HA2 -0.108 3.852 3.960 0.001 0.000 0.217 119 G HA3 -0.108 3.852 3.960 0.001 0.000 0.217 119 G C 1.837 176.646 174.900 -0.152 0.000 1.150 119 G CA 0.689 45.543 45.100 -0.411 0.000 0.776 119 G HN 0.269 nan 8.290 nan 0.000 0.542 120 V N 0.937 120.729 119.914 -0.203 0.000 2.427 120 V HA -0.082 4.039 4.120 0.001 0.000 0.248 120 V C 2.736 178.698 176.094 -0.221 0.000 1.051 120 V CA 1.182 63.442 62.300 -0.067 0.000 1.048 120 V CB -0.283 31.463 31.823 -0.128 0.000 0.666 120 V HN 0.371 nan 8.190 nan 0.000 0.456 121 I N 0.800 121.131 120.570 -0.399 0.000 2.179 121 I HA -0.177 3.994 4.170 0.001 0.000 0.242 121 I C 2.634 178.696 176.117 -0.091 0.000 1.088 121 I CA 1.804 62.931 61.300 -0.287 0.000 1.357 121 I CB -0.924 36.924 38.000 -0.253 0.000 1.051 121 I HN 0.394 nan 8.210 nan 0.000 0.409 122 G N 0.072 108.839 108.800 -0.056 0.000 2.440 122 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 122 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 122 G C 1.322 176.318 174.900 0.160 0.000 1.154 122 G CA 0.955 46.086 45.100 0.052 0.000 0.767 122 G HN 0.540 nan 8.290 nan 0.000 0.552 123 W N 0.551 121.848 121.300 -0.004 0.000 2.587 123 W HA 0.301 4.962 4.660 0.000 0.000 0.307 123 W C 2.214 178.798 176.519 0.107 0.000 1.138 123 W CA 0.685 58.080 57.345 0.083 0.000 1.450 123 W CB -0.637 28.908 29.460 0.142 0.000 1.149 123 W HN 0.062 nan 8.180 nan 0.000 0.512 124 L N 0.223 121.174 121.223 -0.453 0.000 2.049 124 L HA -0.152 4.188 4.340 0.001 0.000 0.203 124 L C 2.326 179.046 176.870 -0.250 0.000 1.074 124 L CA 1.294 55.803 54.840 -0.551 0.000 0.749 124 L CB -1.128 40.605 42.059 -0.543 0.000 0.907 124 L HN -0.130 nan 8.230 nan 0.000 0.439 125 V N -0.076 119.708 119.914 -0.217 0.000 2.270 125 V HA -0.280 3.840 4.120 0.001 0.000 0.245 125 V C 2.049 178.049 176.094 -0.156 0.000 1.043 125 V CA 1.927 64.099 62.300 -0.212 0.000 1.014 125 V CB -0.515 31.224 31.823 -0.140 0.000 0.645 125 V HN 0.437 nan 8.190 nan 0.000 0.447 126 D N 0.608 120.985 120.400 -0.039 0.000 2.178 126 D HA -0.087 4.554 4.640 0.001 0.000 0.202 126 D C 2.188 178.500 176.300 0.019 0.000 0.974 126 D CA 1.438 55.456 54.000 0.029 0.000 0.841 126 D CB -0.646 40.219 40.800 0.108 0.000 0.953 126 D HN 0.459 nan 8.370 nan 0.000 0.478 127 G N 0.994 109.811 108.800 0.029 0.000 2.446 127 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 127 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 127 G C 1.721 176.681 174.900 0.101 0.000 1.168 127 G CA 1.359 46.535 45.100 0.126 0.000 0.771 127 G HN 0.411 nan 8.290 nan 0.000 0.551 128 A N 1.059 123.739 122.820 -0.232 0.000 1.898 128 A HA 0.341 4.661 4.320 0.001 0.000 0.216 128 A C 2.833 180.127 177.584 -0.485 0.000 1.181 128 A CA 2.119 53.758 52.037 -0.663 0.000 0.620 128 A CB -0.799 17.458 19.000 -1.239 0.000 0.819 128 A HN 0.822 nan 8.150 nan 0.000 0.442 129 A N 0.014 122.635 122.820 -0.333 0.000 1.908 129 A HA -0.138 4.182 4.320 0.001 0.000 0.218 129 A C 2.117 179.666 177.584 -0.059 0.000 1.181 129 A CA 1.667 53.587 52.037 -0.195 0.000 0.627 129 A CB -0.623 18.342 19.000 -0.058 0.000 0.818 129 A HN 0.500 nan 8.150 nan 0.000 0.445 130 I N -0.698 119.875 120.570 0.005 0.000 2.252 130 I HA -0.200 3.970 4.170 0.001 0.000 0.245 130 I C 2.362 178.521 176.117 0.070 0.000 1.102 130 I CA 0.969 62.303 61.300 0.057 0.000 1.385 130 I CB -0.239 37.810 38.000 0.081 0.000 1.064 130 I HN 0.161 nan 8.210 nan 0.000 0.414 131 V N 1.205 121.188 119.914 0.115 0.000 2.287 131 V HA -0.348 3.772 4.120 0.001 0.000 0.248 131 V C 2.308 178.489 176.094 0.145 0.000 1.053 131 V CA 2.396 64.791 62.300 0.159 0.000 1.027 131 V CB -0.921 31.084 31.823 0.304 0.000 0.646 131 V HN 0.581 nan 8.190 nan 0.000 0.447 132 N N -0.282 118.514 118.700 0.160 0.000 2.120 132 N HA -0.220 4.520 4.740 0.001 0.000 0.188 132 N C 1.948 177.497 175.510 0.064 0.000 1.024 132 N CA 1.763 54.879 53.050 0.110 0.000 0.852 132 N CB 0.028 38.483 38.487 -0.053 0.000 1.003 132 N HN 0.616 nan 8.380 nan 0.000 0.424 133 Q N 0.032 119.861 119.800 0.050 0.000 2.083 133 Q HA -0.013 4.327 4.340 0.001 0.000 0.198 133 Q C 2.272 178.288 176.000 0.028 0.000 0.969 133 Q CA 0.964 56.802 55.803 0.058 0.000 0.838 133 Q CB 0.205 28.995 28.738 0.087 0.000 0.900 133 Q HN 0.193 nan 8.270 nan 0.000 0.436 134 V N 1.059 120.994 119.914 0.034 0.000 2.407 134 V HA -0.249 3.872 4.120 0.001 0.000 0.248 134 V C 2.177 178.299 176.094 0.047 0.000 1.055 134 V CA 1.743 64.059 62.300 0.027 0.000 1.049 134 V CB -0.863 30.974 31.823 0.022 0.000 0.662 134 V HN 0.370 nan 8.190 nan 0.000 0.455 135 A N -0.769 122.089 122.820 0.064 0.000 2.172 135 A HA -0.017 4.304 4.320 0.001 0.000 0.216 135 A C 1.996 179.681 177.584 0.169 0.000 1.154 135 A CA 1.208 53.342 52.037 0.162 0.000 0.701 135 A CB -0.380 18.715 19.000 0.158 0.000 0.789 135 A HN 0.550 nan 8.150 nan 0.000 0.465 136 L N -1.453 119.800 121.223 0.050 0.000 2.640 136 L HA 0.035 4.376 4.340 0.001 0.000 0.230 136 L C 1.446 178.253 176.870 -0.105 0.000 1.123 136 L CA -0.275 54.531 54.840 -0.058 0.000 0.900 136 L CB 0.059 42.003 42.059 -0.191 0.000 1.146 136 L HN 0.379 nan 8.230 nan 0.000 0.484 137 C N -0.052 119.228 119.300 -0.033 0.000 2.437 137 C HA -0.021 4.439 4.460 0.001 0.000 0.283 137 C C 2.226 177.208 174.990 -0.012 0.000 1.424 137 C CA 0.464 59.461 59.018 -0.035 0.000 1.782 137 C CB -0.879 26.856 27.740 -0.009 0.000 1.833 137 C HN 0.401 nan 8.230 nan 0.000 0.532 138 R N 0.081 120.592 120.500 0.018 0.000 2.546 138 R HA 0.101 4.441 4.340 0.001 0.000 0.320 138 R C 0.637 176.958 176.300 0.035 0.000 1.021 138 R CA 0.009 56.126 56.100 0.028 0.000 1.088 138 R CB -0.071 30.256 30.300 0.045 0.000 1.278 138 R HN 0.374 nan 8.270 nan 0.000 0.557 139 T N 0.725 115.290 114.554 0.018 0.000 2.937 139 T HA -0.046 4.304 4.350 0.001 0.000 0.316 139 T C 1.596 176.378 174.700 0.137 0.000 1.079 139 T CA 0.411 62.552 62.100 0.068 0.000 1.131 139 T CB 0.819 69.688 68.868 0.001 0.000 1.000 139 T HN 0.401 nan 8.240 nan 0.000 0.549 140 S N 3.461 119.292 115.700 0.219 0.000 2.447 140 S HA -0.083 4.388 4.470 0.001 0.000 0.233 140 S C 0.598 175.396 174.600 0.331 0.000 1.006 140 S CA 0.330 58.678 58.200 0.245 0.000 0.957 140 S CB -0.361 63.011 63.200 0.288 0.000 0.773 140 S HN 0.733 nan 8.310 nan 0.000 0.507 141 Y N 3.035 123.483 120.300 0.246 0.000 2.383 141 Y HA 0.594 5.145 4.550 0.001 0.000 0.344 141 Y C 1.377 177.378 175.900 0.168 0.000 0.986 141 Y CA -1.113 57.128 58.100 0.235 0.000 1.175 141 Y CB 0.590 39.183 38.460 0.222 0.000 1.152 141 Y HN 0.071 nan 8.280 nan 0.000 0.511 142 G N 6.369 115.031 108.800 -0.231 0.000 2.491 142 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 142 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 142 G C -0.793 173.964 174.900 -0.238 0.000 1.180 142 G CA 0.802 45.775 45.100 -0.211 0.000 0.774 142 G HN 0.593 nan 8.290 nan 0.000 0.562 143 P HA -0.147 nan 4.420 nan 0.000 0.216 143 P C 1.426 178.737 177.300 0.018 0.000 1.150 143 P CA 0.887 63.856 63.100 -0.218 0.000 0.837 143 P CB -0.072 31.462 31.700 -0.276 0.000 0.786 144 Y N 0.675 120.945 120.300 -0.049 0.000 2.184 144 Y HA -0.049 4.502 4.550 0.000 0.000 0.290 144 Y C 2.390 178.296 175.900 0.009 0.000 1.129 144 Y CA 0.817 58.950 58.100 0.055 0.000 1.144 144 Y CB -1.277 37.293 38.460 0.182 0.000 0.995 144 Y HN -0.140 nan 8.280 nan 0.000 0.513 145 A N 0.666 123.515 122.820 0.048 0.000 1.892 145 A HA -0.241 4.079 4.320 0.001 0.000 0.218 145 A C 2.422 179.970 177.584 -0.059 0.000 1.188 145 A CA 2.113 54.116 52.037 -0.057 0.000 0.631 145 A CB -0.687 18.299 19.000 -0.022 0.000 0.822 145 A HN 0.500 nan 8.150 nan 0.000 0.447 146 R N -0.792 119.678 120.500 -0.049 0.000 2.092 146 R HA -0.037 4.303 4.340 0.001 0.000 0.231 146 R C 2.453 178.699 176.300 -0.090 0.000 1.119 146 R CA 1.101 57.159 56.100 -0.070 0.000 0.970 146 R CB -0.431 29.823 30.300 -0.076 0.000 0.864 146 R HN 0.528 nan 8.270 nan 0.000 0.440 147 A N 0.878 123.663 122.820 -0.058 0.000 1.930 147 A HA -0.124 4.197 4.320 0.001 0.000 0.217 147 A C 2.090 179.621 177.584 -0.088 0.000 1.175 147 A CA 1.066 53.059 52.037 -0.073 0.000 0.627 147 A CB -0.223 18.795 19.000 0.030 0.000 0.815 147 A HN 0.095 nan 8.150 nan 0.000 0.443 148 M N -0.429 119.119 119.600 -0.086 0.000 2.117 148 M HA -0.095 4.385 4.480 0.001 0.000 0.262 148 M C 2.219 178.465 176.300 -0.091 0.000 1.065 148 M CA 1.209 56.443 55.300 -0.110 0.000 1.114 148 M CB -1.307 31.196 32.600 -0.162 0.000 1.361 148 M HN 0.248 nan 8.290 nan 0.000 0.408 149 V N 0.286 120.149 119.914 -0.085 0.000 2.255 149 V HA -0.303 3.818 4.120 0.001 0.000 0.247 149 V C 2.485 178.530 176.094 -0.083 0.000 1.051 149 V CA 1.970 64.229 62.300 -0.069 0.000 1.018 149 V CB -0.764 31.023 31.823 -0.061 0.000 0.641 149 V HN 0.462 nan 8.190 nan 0.000 0.445 150 K N -0.217 120.107 120.400 -0.126 0.000 2.032 150 K HA -0.184 4.136 4.320 0.001 0.000 0.209 150 K C 2.085 178.606 176.600 -0.131 0.000 1.048 150 K CA 1.933 58.125 56.287 -0.158 0.000 0.927 150 K CB -0.286 32.025 32.500 -0.316 0.000 0.712 150 K HN 0.406 nan 8.250 nan 0.000 0.441 151 I N 0.568 121.026 120.570 -0.186 0.000 2.226 151 I HA -0.365 3.805 4.170 0.001 0.000 0.245 151 I C 2.436 178.450 176.117 -0.171 0.000 1.100 151 I CA 0.978 62.072 61.300 -0.343 0.000 1.374 151 I CB -0.240 37.545 38.000 -0.359 0.000 1.057 151 I HN 0.360 nan 8.210 nan 0.000 0.413 152 C N 0.681 119.937 119.300 -0.073 0.000 2.425 152 C HA -0.152 4.308 4.460 0.001 0.000 0.277 152 C C 2.729 177.737 174.990 0.031 0.000 1.280 152 C CA 0.713 59.730 59.018 -0.002 0.000 1.744 152 C CB -0.955 26.785 27.740 0.001 0.000 1.989 152 C HN 0.414 nan 8.230 nan 0.000 0.491 153 K N 0.591 120.999 120.400 0.014 0.000 2.074 153 K HA -0.202 4.119 4.320 0.001 0.000 0.209 153 K C 1.890 178.533 176.600 0.071 0.000 1.048 153 K CA 1.708 58.014 56.287 0.032 0.000 0.926 153 K CB -0.201 32.304 32.500 0.008 0.000 0.713 153 K HN 0.641 nan 8.250 nan 0.000 0.444 154 E N 0.227 120.494 120.200 0.110 0.000 2.060 154 E HA -0.109 4.241 4.350 0.001 0.000 0.189 154 E C 1.917 178.687 176.600 0.284 0.000 0.974 154 E CA 0.630 57.151 56.400 0.202 0.000 0.808 154 E CB 0.138 30.070 29.700 0.387 0.000 0.768 154 E HN 0.277 nan 8.360 nan 0.000 0.453 155 E N 0.622 121.011 120.200 0.316 0.000 2.204 155 E HA -0.142 4.208 4.350 0.001 0.000 0.194 155 E C 2.180 178.934 176.600 0.256 0.000 0.989 155 E CA 1.101 57.724 56.400 0.372 0.000 0.824 155 E CB 0.055 29.931 29.700 0.293 0.000 0.756 155 E HN 0.149 nan 8.360 nan 0.000 0.477 156 S N 0.471 116.277 115.700 0.176 0.000 2.382 156 S HA -0.203 4.267 4.470 0.001 0.000 0.228 156 S C 1.896 176.574 174.600 0.130 0.000 1.027 156 S CA 0.696 58.978 58.200 0.135 0.000 0.991 156 S CB -0.506 62.755 63.200 0.101 0.000 0.823 156 S HN 0.360 nan 8.310 nan 0.000 0.469 157 F N 3.316 123.249 119.950 -0.029 0.000 2.095 157 F HA -0.169 4.358 4.527 0.001 0.000 0.298 157 F C 2.600 178.356 175.800 -0.074 0.000 1.104 157 F CA 2.210 60.150 58.000 -0.100 0.000 1.232 157 F CB -0.582 38.282 39.000 -0.226 0.000 0.987 157 F HN 0.261 nan 8.300 nan 0.000 0.475 158 H N -0.342 118.834 119.070 0.177 0.000 2.387 158 H HA -0.146 4.410 4.556 0.000 0.000 0.299 158 H C 2.294 177.633 175.328 0.020 0.000 1.090 158 H CA 1.508 57.600 56.048 0.074 0.000 1.332 158 H CB -0.674 29.204 29.762 0.193 0.000 1.386 158 H HN 0.417 nan 8.280 nan 0.000 0.516 159 Q N 1.277 121.179 119.800 0.170 0.000 2.124 159 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 159 Q C 2.380 178.462 176.000 0.137 0.000 0.977 159 Q CA 1.114 57.014 55.803 0.161 0.000 0.850 159 Q CB 0.045 28.879 28.738 0.160 0.000 0.901 159 Q HN 0.191 nan 8.270 nan 0.000 0.429 160 R N 0.547 121.064 120.500 0.028 0.000 2.081 160 R HA -0.118 4.222 4.340 0.001 0.000 0.235 160 R C 2.165 178.455 176.300 -0.017 0.000 1.131 160 R CA 1.720 57.819 56.100 -0.001 0.000 0.960 160 R CB -0.330 29.912 30.300 -0.097 0.000 0.856 160 R HN 0.274 nan 8.270 nan 0.000 0.436 161 Q N -0.618 119.093 119.800 -0.148 0.000 2.084 161 Q HA -0.037 4.303 4.340 0.001 0.000 0.202 161 Q C 2.056 178.062 176.000 0.009 0.000 0.978 161 Q CA 1.671 57.409 55.803 -0.108 0.000 0.844 161 Q CB -0.637 28.013 28.738 -0.148 0.000 0.898 161 Q HN 0.565 nan 8.270 nan 0.000 0.426 162 G N 0.531 109.371 108.800 0.066 0.000 2.446 162 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 162 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 162 G C 1.294 176.248 174.900 0.090 0.000 1.168 162 G CA 0.679 45.830 45.100 0.085 0.000 0.771 162 G HN 0.338 nan 8.290 nan 0.000 0.551 163 F N 1.728 121.668 119.950 -0.017 0.000 2.126 163 F HA -0.037 4.490 4.527 0.000 0.000 0.299 163 F C 2.691 178.353 175.800 -0.229 0.000 1.096 163 F CA 1.984 59.848 58.000 -0.227 0.000 1.255 163 F CB -0.147 38.715 39.000 -0.231 0.000 0.997 163 F HN 0.267 nan 8.300 nan 0.000 0.479 164 E N 0.079 120.200 120.200 -0.131 0.000 2.110 164 E HA -0.196 4.154 4.350 0.001 0.000 0.193 164 E C 2.389 178.875 176.600 -0.190 0.000 0.988 164 E CA 0.962 57.250 56.400 -0.186 0.000 0.804 164 E CB -0.449 29.216 29.700 -0.058 0.000 0.745 164 E HN 0.497 nan 8.360 nan 0.000 0.458 165 A N 0.966 123.721 122.820 -0.108 0.000 1.902 165 A HA -0.193 4.127 4.320 0.001 0.000 0.217 165 A C 2.447 179.952 177.584 -0.133 0.000 1.181 165 A CA 1.219 53.235 52.037 -0.035 0.000 0.623 165 A CB -0.821 18.203 19.000 0.039 0.000 0.818 165 A HN 0.349 nan 8.150 nan 0.000 0.443 166 C N -1.715 117.419 119.300 -0.277 0.000 2.446 166 C HA -0.091 4.369 4.460 0.001 0.000 0.277 166 C C 2.672 177.391 174.990 -0.451 0.000 1.275 166 C CA 1.469 60.263 59.018 -0.373 0.000 1.727 166 C CB -1.056 26.375 27.740 -0.515 0.000 2.010 166 C HN 0.703 nan 8.230 nan 0.000 0.486 167 M N 2.113 121.347 119.600 -0.611 0.000 2.108 167 M HA -0.046 4.434 4.480 0.001 0.000 0.261 167 M C 2.200 178.337 176.300 -0.272 0.000 1.066 167 M CA 2.001 56.989 55.300 -0.521 0.000 1.107 167 M CB -0.879 31.378 32.600 -0.573 0.000 1.356 167 M HN 0.304 nan 8.290 nan 0.000 0.406 168 A N 0.142 122.847 122.820 -0.192 0.000 1.865 168 A HA -0.168 4.153 4.320 0.001 0.000 0.217 168 A C 2.188 179.726 177.584 -0.077 0.000 1.191 168 A CA 2.081 54.059 52.037 -0.098 0.000 0.623 168 A CB -1.223 17.753 19.000 -0.039 0.000 0.826 168 A HN 0.593 nan 8.150 nan 0.000 0.444 169 L N -0.780 120.399 121.223 -0.073 0.000 2.012 169 L HA -0.230 4.110 4.340 0.001 0.000 0.210 169 L C 3.068 179.887 176.870 -0.085 0.000 1.073 169 L CA 1.248 56.056 54.840 -0.053 0.000 0.748 169 L CB -0.717 41.316 42.059 -0.045 0.000 0.891 169 L HN 0.436 nan 8.230 nan 0.000 0.431 170 A N -0.666 122.067 122.820 -0.144 0.000 2.024 170 A HA -0.218 4.103 4.320 0.001 0.000 0.220 170 A C 2.117 179.637 177.584 -0.108 0.000 1.164 170 A CA 1.553 53.504 52.037 -0.144 0.000 0.643 170 A CB -0.333 18.535 19.000 -0.220 0.000 0.806 170 A HN 0.573 nan 8.150 nan 0.000 0.451 171 Q N -0.938 118.800 119.800 -0.103 0.000 2.282 171 Q HA 0.191 4.531 4.340 0.001 0.000 0.206 171 Q C 1.276 177.244 176.000 -0.053 0.000 0.878 171 Q CA 0.101 55.858 55.803 -0.077 0.000 0.944 171 Q CB 0.527 29.216 28.738 -0.082 0.000 1.100 171 Q HN 0.617 nan 8.270 nan 0.000 0.509 172 G N 1.096 109.868 108.800 -0.047 0.000 2.783 172 G HA2 0.169 4.129 3.960 0.001 0.000 0.182 172 G HA3 0.169 4.129 3.960 0.001 0.000 0.182 172 G C 0.093 174.979 174.900 -0.022 0.000 1.516 172 G CA -0.153 44.929 45.100 -0.030 0.000 1.079 172 G HN 0.279 nan 8.290 nan 0.000 0.573 173 S N -1.032 114.660 115.700 -0.012 0.000 2.624 173 S HA 0.167 4.638 4.470 0.001 0.000 0.263 173 S C 1.165 175.762 174.600 -0.006 0.000 1.287 173 S CA 0.477 58.673 58.200 -0.007 0.000 0.990 173 S CB 1.636 64.836 63.200 -0.000 0.000 0.950 173 S HN 0.602 nan 8.310 nan 0.000 0.561 174 E N 1.515 121.714 120.200 -0.003 0.000 2.097 174 E HA -0.168 4.182 4.350 0.001 0.000 0.196 174 E C 2.078 178.682 176.600 0.006 0.000 1.000 174 E CA 2.007 58.407 56.400 -0.001 0.000 0.804 174 E CB -0.979 28.722 29.700 0.002 0.000 0.740 174 E HN 0.803 nan 8.360 nan 0.000 0.454 175 A N 0.236 123.063 122.820 0.012 0.000 1.908 175 A HA -0.272 4.048 4.320 0.001 0.000 0.218 175 A C 2.182 179.781 177.584 0.024 0.000 1.181 175 A CA 1.904 53.954 52.037 0.021 0.000 0.627 175 A CB -0.613 18.402 19.000 0.026 0.000 0.818 175 A HN 0.406 nan 8.150 nan 0.000 0.445 176 Q N -0.542 119.269 119.800 0.018 0.000 2.079 176 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 176 Q C 2.094 178.096 176.000 0.004 0.000 0.974 176 Q CA 1.546 57.361 55.803 0.020 0.000 0.840 176 Q CB -0.164 28.583 28.738 0.015 0.000 0.898 176 Q HN 0.655 nan 8.270 nan 0.000 0.430 177 K N 0.623 121.018 120.400 -0.008 0.000 2.063 177 K HA -0.201 4.120 4.320 0.001 0.000 0.208 177 K C 2.122 178.719 176.600 -0.006 0.000 1.048 177 K CA 1.402 57.678 56.287 -0.019 0.000 0.928 177 K CB -0.046 32.441 32.500 -0.022 0.000 0.713 177 K HN 0.237 nan 8.250 nan 0.000 0.442 178 Q N 0.266 120.070 119.800 0.007 0.000 2.119 178 Q HA -0.096 4.244 4.340 0.001 0.000 0.201 178 Q C 2.153 178.169 176.000 0.026 0.000 0.972 178 Q CA 1.183 56.996 55.803 0.017 0.000 0.847 178 Q CB -0.051 28.701 28.738 0.022 0.000 0.903 178 Q HN 0.337 nan 8.270 nan 0.000 0.433 179 M N 0.404 120.020 119.600 0.027 0.000 2.080 179 M HA -0.195 4.285 4.480 0.001 0.000 0.260 179 M C 2.065 178.374 176.300 0.015 0.000 1.068 179 M CA 1.267 56.585 55.300 0.030 0.000 1.109 179 M CB -0.058 32.564 32.600 0.037 0.000 1.342 179 M HN 0.308 nan 8.290 nan 0.000 0.405 180 L N 0.684 121.907 121.223 0.000 0.000 2.017 180 L HA -0.231 4.110 4.340 0.001 0.000 0.208 180 L C 2.370 179.260 176.870 0.034 0.000 1.073 180 L CA 2.043 56.879 54.840 -0.007 0.000 0.745 180 L CB -0.978 41.055 42.059 -0.043 0.000 0.894 180 L HN 0.359 nan 8.230 nan 0.000 0.432 181 Q N -0.256 119.561 119.800 0.028 0.000 2.096 181 Q HA -0.268 4.072 4.340 0.001 0.000 0.204 181 Q C 1.957 177.996 176.000 0.065 0.000 0.982 181 Q CA 2.263 58.090 55.803 0.040 0.000 0.850 181 Q CB -0.497 28.253 28.738 0.020 0.000 0.901 181 Q HN 0.697 nan 8.270 nan 0.000 0.422 182 D N -1.082 119.358 120.400 0.066 0.000 2.144 182 D HA -0.079 4.561 4.640 0.001 0.000 0.200 182 D C 1.633 178.009 176.300 0.126 0.000 0.978 182 D CA 1.397 55.448 54.000 0.085 0.000 0.833 182 D CB -0.240 40.606 40.800 0.076 0.000 0.961 182 D HN 0.349 nan 8.370 nan 0.000 0.470 183 A N 0.217 123.112 122.820 0.126 0.000 1.877 183 A HA -0.126 4.194 4.320 0.001 0.000 0.216 183 A C 2.370 180.117 177.584 0.271 0.000 1.186 183 A CA 1.274 53.428 52.037 0.195 0.000 0.620 183 A CB -0.872 18.163 19.000 0.059 0.000 0.822 183 A HN 0.372 nan 8.150 nan 0.000 0.443 184 I N 0.179 120.869 120.570 0.200 0.000 2.163 184 I HA -0.296 3.874 4.170 0.001 0.000 0.243 184 I C 2.058 178.302 176.117 0.211 0.000 1.085 184 I CA 1.358 62.791 61.300 0.221 0.000 1.347 184 I CB -0.499 37.612 38.000 0.185 0.000 1.044 184 I HN 0.292 nan 8.210 nan 0.000 0.408 185 N N 0.851 119.644 118.700 0.156 0.000 2.205 185 N HA -0.162 4.578 4.740 0.001 0.000 0.186 185 N C 1.842 177.463 175.510 0.185 0.000 1.015 185 N CA 1.279 54.420 53.050 0.152 0.000 0.862 185 N CB -0.260 38.294 38.487 0.112 0.000 0.986 185 N HN 0.396 nan 8.380 nan 0.000 0.429 186 R N -1.448 119.151 120.500 0.164 0.000 2.223 186 R HA 0.174 4.514 4.340 0.001 0.000 0.198 186 R C 0.882 177.096 176.300 -0.144 0.000 0.984 186 R CA 0.362 56.487 56.100 0.042 0.000 1.018 186 R CB 0.127 30.441 30.300 0.024 0.000 0.945 186 R HN 0.174 nan 8.270 nan 0.000 0.479 187 F N -1.245 118.719 119.950 0.023 0.000 2.720 187 F HA 0.069 4.596 4.527 0.001 0.000 0.301 187 F C 1.861 177.605 175.800 -0.095 0.000 1.103 187 F CA -0.486 57.459 58.000 -0.092 0.000 1.291 187 F CB 0.125 39.074 39.000 -0.086 0.000 1.086 187 F HN 0.122 nan 8.300 nan 0.000 0.592 188 W N 0.375 121.655 121.300 -0.034 0.000 2.329 188 W HA -0.262 4.398 4.660 0.000 0.000 0.324 188 W C 1.491 177.856 176.519 -0.256 0.000 1.222 188 W CA 2.084 59.313 57.345 -0.194 0.000 1.270 188 W CB -0.973 28.303 29.460 -0.306 0.000 1.167 188 W HN 0.143 nan 8.180 nan 0.000 0.467 189 W N 0.600 121.832 121.300 -0.113 0.000 2.358 189 W HA -0.124 4.537 4.660 0.001 0.000 0.303 189 W C -0.383 175.926 176.519 -0.350 0.000 1.208 189 W CA 1.198 58.390 57.345 -0.254 0.000 1.274 189 W CB -2.095 27.318 29.460 -0.079 0.000 1.138 189 W HN -0.063 nan 8.180 nan 0.000 0.515 190 P HA -0.226 nan 4.420 nan 0.000 0.216 190 P C 1.517 178.617 177.300 -0.334 0.000 1.150 190 P CA 2.905 65.769 63.100 -0.394 0.000 0.843 190 P CB -0.333 30.783 31.700 -0.974 0.000 0.787 191 A N -0.540 122.057 122.820 -0.371 0.000 1.898 191 A HA -0.155 4.165 4.320 0.001 0.000 0.216 191 A C 2.182 179.437 177.584 -0.548 0.000 1.181 191 A CA 1.319 53.072 52.037 -0.473 0.000 0.620 191 A CB -1.606 17.103 19.000 -0.485 0.000 0.819 191 A HN 0.099 nan 8.150 nan 0.000 0.442 192 L N -1.150 119.747 121.223 -0.543 0.000 2.127 192 L HA -0.197 4.143 4.340 0.001 0.000 0.211 192 L C 2.644 179.436 176.870 -0.131 0.000 1.089 192 L CA 1.391 56.011 54.840 -0.368 0.000 0.757 192 L CB -0.575 41.186 42.059 -0.497 0.000 0.899 192 L HN 0.459 nan 8.230 nan 0.000 0.434 193 M N -1.275 118.224 119.600 -0.168 0.000 2.476 193 M HA -0.135 4.345 4.480 0.001 0.000 0.262 193 M C 2.179 178.457 176.300 -0.036 0.000 1.079 193 M CA 1.185 56.434 55.300 -0.085 0.000 1.104 193 M CB -0.147 32.483 32.600 0.050 0.000 1.409 193 M HN 0.260 nan 8.290 nan 0.000 0.467 194 M N -0.765 118.700 119.600 -0.224 0.000 2.267 194 M HA -0.176 4.304 4.480 0.001 0.000 0.263 194 M C 1.293 177.357 176.300 -0.393 0.000 1.063 194 M CA 1.576 56.657 55.300 -0.365 0.000 1.090 194 M CB -0.334 31.876 32.600 -0.650 0.000 1.392 194 M HN 0.164 nan 8.290 nan 0.000 0.422 195 F N 0.273 120.131 119.950 -0.153 0.000 2.661 195 F HA 0.200 4.727 4.527 0.001 0.000 0.298 195 F C 1.629 177.407 175.800 -0.037 0.000 1.137 195 F CA 0.793 58.730 58.000 -0.106 0.000 1.454 195 F CB -0.531 38.396 39.000 -0.121 0.000 1.103 195 F HN 0.258 nan 8.300 nan 0.000 0.577 196 G N -0.339 108.523 108.800 0.103 0.000 2.434 196 G HA2 -0.057 3.903 3.960 0.001 0.000 0.671 196 G HA3 -0.057 3.903 3.960 0.001 0.000 0.671 196 G C -2.938 171.912 174.900 -0.083 0.000 1.280 196 G CA -1.182 43.958 45.100 0.066 0.000 0.975 196 G HN -0.094 nan 8.290 nan 0.000 0.510 197 P HA 0.198 nan 4.420 nan 0.000 0.272 197 P C 0.056 177.120 177.300 -0.393 0.000 1.240 197 P CA -0.467 62.297 63.100 -0.561 0.000 0.791 197 P CB 0.360 31.830 31.700 -0.384 0.000 0.978 198 N N 1.119 119.443 118.700 -0.627 0.000 2.305 198 N HA -0.069 4.671 4.740 0.001 0.000 0.232 198 N C 0.949 176.345 175.510 -0.189 0.000 1.274 198 N CA 0.338 53.218 53.050 -0.284 0.000 0.870 198 N CB -0.195 38.095 38.487 -0.329 0.000 1.105 198 N HN 0.366 nan 8.380 nan 0.000 0.436 199 D N 0.306 120.646 120.400 -0.099 0.000 2.263 199 D HA -0.107 4.534 4.640 0.001 0.000 0.208 199 D C 0.520 176.768 176.300 -0.088 0.000 0.971 199 D CA 1.065 55.023 54.000 -0.071 0.000 0.867 199 D CB 0.034 40.810 40.800 -0.040 0.000 0.929 199 D HN 0.458 nan 8.370 nan 0.000 0.492 200 D N -0.181 120.151 120.400 -0.113 0.000 2.347 200 D HA -0.003 4.637 4.640 0.001 0.000 0.213 200 D C 0.215 176.437 176.300 -0.130 0.000 0.985 200 D CA 0.465 54.400 54.000 -0.109 0.000 0.879 200 D CB -0.115 40.621 40.800 -0.105 0.000 0.919 200 D HN 0.248 nan 8.370 nan 0.000 0.526 201 N N -0.748 117.846 118.700 -0.177 0.000 2.497 201 N HA 0.054 4.794 4.740 0.001 0.000 0.284 201 N C -0.851 174.569 175.510 -0.150 0.000 1.459 201 N CA -0.070 52.867 53.050 -0.188 0.000 0.899 201 N CB 1.170 39.474 38.487 -0.305 0.000 1.316 201 N HN -0.210 nan 8.380 nan 0.000 0.500 202 S N 1.117 116.755 115.700 -0.104 0.000 2.532 202 S HA 0.306 4.776 4.470 0.001 0.000 0.256 202 S C -1.637 172.939 174.600 -0.041 0.000 1.298 202 S CA -1.630 56.532 58.200 -0.064 0.000 1.166 202 S CB 0.594 63.761 63.200 -0.055 0.000 1.022 202 S HN 0.056 nan 8.310 nan 0.000 0.480 203 P HA -0.072 nan 4.420 nan 0.000 0.216 203 P C 0.829 178.117 177.300 -0.021 0.000 1.150 203 P CA 1.065 64.150 63.100 -0.026 0.000 0.837 203 P CB 0.093 31.783 31.700 -0.017 0.000 0.786 204 N N -0.601 118.095 118.700 -0.006 0.000 2.409 204 N HA -0.026 4.714 4.740 0.001 0.000 0.179 204 N C 1.833 177.340 175.510 -0.004 0.000 1.032 204 N CA 0.571 53.623 53.050 0.003 0.000 0.898 204 N CB -0.417 38.084 38.487 0.025 0.000 0.971 204 N HN 0.101 nan 8.380 nan 0.000 0.441 205 S N 1.332 117.026 115.700 -0.010 0.000 2.359 205 S HA -0.131 4.340 4.470 0.001 0.000 0.224 205 S C 2.150 176.727 174.600 -0.038 0.000 1.035 205 S CA 1.197 59.391 58.200 -0.010 0.000 1.018 205 S CB -0.261 62.932 63.200 -0.012 0.000 0.876 205 S HN 0.489 nan 8.310 nan 0.000 0.448 206 A N 1.877 124.658 122.820 -0.064 0.000 1.852 206 A HA -0.239 4.081 4.320 0.001 0.000 0.217 206 A C 2.151 179.634 177.584 -0.169 0.000 1.215 206 A CA 2.004 53.980 52.037 -0.102 0.000 0.641 206 A CB -0.757 18.180 19.000 -0.105 0.000 0.838 206 A HN 0.444 nan 8.150 nan 0.000 0.450 207 R N -0.858 119.508 120.500 -0.223 0.000 2.081 207 R HA -0.083 4.257 4.340 0.001 0.000 0.235 207 R C 2.703 178.874 176.300 -0.215 0.000 1.131 207 R CA 1.538 57.376 56.100 -0.437 0.000 0.960 207 R CB -0.383 29.641 30.300 -0.460 0.000 0.856 207 R HN 0.555 nan 8.270 nan 0.000 0.436 208 S N 0.921 116.618 115.700 -0.005 0.000 2.359 208 S HA -0.120 4.350 4.470 0.001 0.000 0.224 208 S C 1.904 176.575 174.600 0.119 0.000 1.035 208 S CA 1.128 59.406 58.200 0.130 0.000 1.018 208 S CB -0.179 63.084 63.200 0.106 0.000 0.876 208 S HN 0.192 nan 8.310 nan 0.000 0.448 209 L N 0.730 121.973 121.223 0.033 0.000 1.994 209 L HA -0.141 4.199 4.340 0.001 0.000 0.208 209 L C 2.747 179.627 176.870 0.016 0.000 1.071 209 L CA 1.342 56.192 54.840 0.016 0.000 0.745 209 L CB -1.195 40.852 42.059 -0.020 0.000 0.892 209 L HN 0.276 nan 8.230 nan 0.000 0.431 210 T N -1.488 113.030 114.554 -0.059 0.000 2.699 210 T HA -0.212 4.138 4.350 0.001 0.000 0.268 210 T C 1.199 175.954 174.700 0.092 0.000 1.036 210 T CA 1.303 63.352 62.100 -0.085 0.000 1.147 210 T CB -0.254 68.440 68.868 -0.290 0.000 0.862 210 T HN 0.350 nan 8.240 nan 0.000 0.446 211 W N 1.361 122.758 121.300 0.163 0.000 3.345 211 W HA 0.365 5.025 4.660 0.001 0.000 0.282 211 W C 0.777 177.431 176.519 0.226 0.000 1.302 211 W CA -0.694 56.803 57.345 0.253 0.000 1.724 211 W CB -0.757 28.990 29.460 0.478 0.000 1.104 211 W HN 0.327 nan 8.180 nan 0.000 0.694 212 K N -0.651 119.936 120.400 0.311 0.000 3.069 212 K HA -0.262 4.058 4.320 0.001 0.000 0.267 212 K C 0.870 177.612 176.600 0.237 0.000 1.082 212 K CA 0.562 56.967 56.287 0.196 0.000 0.782 212 K CB -1.733 30.844 32.500 0.128 0.000 1.230 212 K HN 0.209 nan 8.250 nan 0.000 0.488 213 I N 0.277 121.024 120.570 0.295 0.000 2.193 213 I HA -0.148 4.023 4.170 0.001 0.000 0.240 213 I C 1.257 177.481 176.117 0.179 0.000 1.084 213 I CA 0.964 62.417 61.300 0.255 0.000 1.365 213 I CB 0.022 38.165 38.000 0.239 0.000 1.064 213 I HN 0.150 nan 8.210 nan 0.000 0.410 214 K N 1.039 121.529 120.400 0.150 0.000 2.183 214 K HA 0.243 4.563 4.320 0.001 0.000 0.274 214 K C 0.418 177.054 176.600 0.059 0.000 1.009 214 K CA -0.485 55.870 56.287 0.114 0.000 0.888 214 K CB 1.022 33.585 32.500 0.105 0.000 1.078 214 K HN -0.067 nan 8.250 nan 0.000 0.459 215 R N 2.731 123.252 120.500 0.035 0.000 2.307 215 R HA 0.196 4.536 4.340 0.001 0.000 0.200 215 R C -0.350 175.658 176.300 -0.487 0.000 0.893 215 R CA 0.378 56.368 56.100 -0.184 0.000 1.042 215 R CB 0.194 30.390 30.300 -0.174 0.000 1.059 215 R HN 0.442 nan 8.270 nan 0.000 0.530 216 F N 0.056 120.031 119.950 0.042 0.000 2.588 216 F HA 0.262 4.789 4.527 0.001 0.000 0.310 216 F C 0.705 176.524 175.800 0.032 0.000 1.082 216 F CA -1.200 56.819 58.000 0.031 0.000 0.929 216 F CB 1.521 40.539 39.000 0.029 0.000 1.254 216 F HN -0.224 nan 8.300 nan 0.000 0.455 217 T N -1.388 113.279 114.554 0.188 0.000 2.860 217 T HA 0.116 4.466 4.350 0.001 0.000 0.299 217 T C 0.995 175.762 174.700 0.112 0.000 1.045 217 T CA -0.563 61.602 62.100 0.109 0.000 1.071 217 T CB 0.638 69.540 68.868 0.057 0.000 0.985 217 T HN 0.518 nan 8.240 nan 0.000 0.537 218 N N 1.530 120.284 118.700 0.091 0.000 2.091 218 N HA -0.134 4.606 4.740 0.001 0.000 0.193 218 N C 1.359 176.905 175.510 0.060 0.000 1.021 218 N CA 1.668 54.783 53.050 0.108 0.000 0.862 218 N CB -0.557 37.983 38.487 0.087 0.000 1.018 218 N HN 0.672 nan 8.380 nan 0.000 0.429 219 D N 0.622 121.048 120.400 0.042 0.000 2.149 219 D HA -0.064 4.576 4.640 0.001 0.000 0.201 219 D C 1.741 178.034 176.300 -0.013 0.000 0.972 219 D CA 0.629 54.649 54.000 0.034 0.000 0.835 219 D CB -0.145 40.671 40.800 0.028 0.000 0.966 219 D HN 0.439 nan 8.370 nan 0.000 0.476 220 E N 0.243 120.444 120.200 0.001 0.000 2.051 220 E HA -0.110 4.240 4.350 0.001 0.000 0.192 220 E C 2.333 178.875 176.600 -0.097 0.000 0.991 220 E CA 0.552 56.950 56.400 -0.002 0.000 0.799 220 E CB -0.033 29.738 29.700 0.119 0.000 0.748 220 E HN 0.245 nan 8.360 nan 0.000 0.449 221 L N 0.349 121.494 121.223 -0.130 0.000 2.056 221 L HA -0.157 4.183 4.340 0.001 0.000 0.207 221 L C 2.739 179.119 176.870 -0.817 0.000 1.078 221 L CA 1.046 55.692 54.840 -0.324 0.000 0.749 221 L CB -0.382 41.624 42.059 -0.089 0.000 0.901 221 L HN 0.067 nan 8.230 nan 0.000 0.433 222 R N 0.189 120.135 120.500 -0.922 0.000 2.091 222 R HA -0.266 4.074 4.340 0.001 0.000 0.238 222 R C 2.356 178.392 176.300 -0.441 0.000 1.136 222 R CA 1.888 57.400 56.100 -0.980 0.000 0.959 222 R CB -0.129 29.957 30.300 -0.355 0.000 0.856 222 R HN 0.230 nan 8.270 nan 0.000 0.437 223 Q N 0.571 120.266 119.800 -0.175 0.000 2.079 223 Q HA -0.183 4.157 4.340 0.001 0.000 0.200 223 Q C 2.065 178.053 176.000 -0.020 0.000 0.974 223 Q CA 2.060 57.866 55.803 0.005 0.000 0.840 223 Q CB -0.185 28.546 28.738 -0.012 0.000 0.898 223 Q HN 0.350 nan 8.270 nan 0.000 0.430 224 R N -0.974 119.472 120.500 -0.090 0.000 2.081 224 R HA -0.165 4.175 4.340 0.001 0.000 0.235 224 R C 2.052 178.310 176.300 -0.070 0.000 1.131 224 R CA 1.565 57.631 56.100 -0.058 0.000 0.960 224 R CB -0.644 29.584 30.300 -0.120 0.000 0.856 224 R HN 0.391 nan 8.270 nan 0.000 0.436 225 F N 0.585 120.348 119.950 -0.312 0.000 2.102 225 F HA -0.172 4.355 4.527 0.000 0.000 0.298 225 F C 1.854 177.527 175.800 -0.210 0.000 1.105 225 F CA 1.601 59.444 58.000 -0.261 0.000 1.239 225 F CB -0.464 38.321 39.000 -0.358 0.000 0.991 225 F HN -0.147 nan 8.300 nan 0.000 0.474 226 V N 0.732 120.455 119.914 -0.319 0.000 2.261 226 V HA -0.315 3.805 4.120 0.001 0.000 0.246 226 V C 2.175 178.186 176.094 -0.138 0.000 1.047 226 V CA 2.299 64.408 62.300 -0.318 0.000 1.015 226 V CB -0.761 30.861 31.823 -0.334 0.000 0.642 226 V HN 0.294 nan 8.190 nan 0.000 0.446 227 D N 0.272 120.704 120.400 0.054 0.000 2.149 227 D HA -0.152 4.489 4.640 0.001 0.000 0.198 227 D C 1.973 178.310 176.300 0.061 0.000 0.990 227 D CA 1.300 55.431 54.000 0.218 0.000 0.839 227 D CB -0.390 40.555 40.800 0.242 0.000 0.948 227 D HN 0.397 nan 8.370 nan 0.000 0.460 228 N N -0.567 118.088 118.700 -0.076 0.000 2.354 228 N HA -0.037 4.703 4.740 0.001 0.000 0.179 228 N C 1.545 176.953 175.510 -0.169 0.000 1.021 228 N CA 0.804 53.790 53.050 -0.107 0.000 0.887 228 N CB -0.091 38.333 38.487 -0.106 0.000 0.974 228 N HN 0.150 nan 8.380 nan 0.000 0.437 229 T N -0.362 113.997 114.554 -0.324 0.000 3.039 229 T HA 0.119 4.470 4.350 0.001 0.000 0.250 229 T C 2.107 176.737 174.700 -0.116 0.000 1.052 229 T CA 0.021 61.933 62.100 -0.313 0.000 1.125 229 T CB 0.061 68.422 68.868 -0.844 0.000 0.908 229 T HN -0.118 nan 8.240 nan 0.000 0.473 230 V N 2.737 122.531 119.914 -0.200 0.000 2.282 230 V HA -0.138 3.982 4.120 0.001 0.000 0.249 230 V C -0.568 175.439 176.094 -0.144 0.000 1.057 230 V CA 1.931 64.061 62.300 -0.284 0.000 1.032 230 V CB -1.459 29.922 31.823 -0.737 0.000 0.645 230 V HN 0.345 nan 8.190 nan 0.000 0.447 231 P HA -0.164 nan 4.420 nan 0.000 0.218 231 P C 1.704 179.006 177.300 0.002 0.000 1.148 231 P CA 1.325 64.411 63.100 -0.023 0.000 0.822 231 P CB -0.055 31.636 31.700 -0.014 0.000 0.784 232 Q N -0.847 118.978 119.800 0.041 0.000 2.079 232 Q HA -0.085 4.255 4.340 0.001 0.000 0.200 232 Q C 2.088 178.224 176.000 0.227 0.000 0.974 232 Q CA 1.187 57.066 55.803 0.127 0.000 0.840 232 Q CB -0.743 28.142 28.738 0.246 0.000 0.898 232 Q HN 0.103 nan 8.270 nan 0.000 0.430 233 V N 1.413 121.490 119.914 0.272 0.000 2.332 233 V HA -0.278 3.842 4.120 0.001 0.000 0.248 233 V C 1.962 178.074 176.094 0.030 0.000 1.055 233 V CA 1.985 64.403 62.300 0.197 0.000 1.038 233 V CB -0.530 31.328 31.823 0.059 0.000 0.651 233 V HN 0.358 nan 8.190 nan 0.000 0.450 234 E N -0.497 119.700 120.200 -0.004 0.000 2.077 234 E HA -0.242 4.109 4.350 0.001 0.000 0.193 234 E C 2.265 178.856 176.600 -0.016 0.000 0.989 234 E CA 1.515 57.900 56.400 -0.025 0.000 0.800 234 E CB -0.228 29.454 29.700 -0.029 0.000 0.746 234 E HN 0.521 nan 8.360 nan 0.000 0.452 235 M N 0.251 119.857 119.600 0.011 0.000 2.149 235 M HA -0.189 4.292 4.480 0.001 0.000 0.261 235 M C 1.964 178.245 176.300 -0.031 0.000 1.064 235 M CA 1.269 56.582 55.300 0.021 0.000 1.102 235 M CB -0.110 32.557 32.600 0.113 0.000 1.369 235 M HN 0.133 nan 8.290 nan 0.000 0.408 236 L N -0.792 120.385 121.223 -0.077 0.000 2.554 236 L HA 0.105 4.445 4.340 0.001 0.000 0.226 236 L C 1.296 178.096 176.870 -0.117 0.000 1.137 236 L CA 0.224 54.957 54.840 -0.178 0.000 0.863 236 L CB -0.564 41.315 42.059 -0.300 0.000 0.985 236 L HN 0.584 nan 8.230 nan 0.000 0.451 237 G N -0.101 108.655 108.800 -0.073 0.000 2.176 237 G HA2 -0.253 3.707 3.960 0.001 0.000 0.252 237 G HA3 -0.253 3.707 3.960 0.001 0.000 0.252 237 G C 0.225 175.093 174.900 -0.054 0.000 1.024 237 G CA 0.185 45.251 45.100 -0.057 0.000 0.755 237 G HN 0.128 nan 8.290 nan 0.000 0.507 238 M N 0.096 119.664 119.600 -0.054 0.000 2.753 238 M HA 0.634 5.114 4.480 0.001 0.000 0.299 238 M C 0.910 177.171 176.300 -0.064 0.000 1.219 238 M CA -0.060 55.213 55.300 -0.045 0.000 0.900 238 M CB 1.272 33.860 32.600 -0.020 0.000 1.628 238 M HN 0.517 nan 8.290 nan 0.000 0.502 239 T N -1.374 113.133 114.554 -0.078 0.000 2.942 239 T HA 0.767 5.117 4.350 0.001 0.000 0.289 239 T C -0.504 174.057 174.700 -0.232 0.000 1.044 239 T CA -0.805 61.216 62.100 -0.132 0.000 1.023 239 T CB 1.490 70.303 68.868 -0.091 0.000 1.123 239 T HN 0.363 nan 8.240 nan 0.000 0.512 240 V N 3.037 122.730 119.914 -0.369 0.000 2.427 240 V HA 0.420 4.540 4.120 0.001 0.000 0.286 240 V C -1.814 174.037 176.094 -0.405 0.000 1.034 240 V CA -1.989 59.904 62.300 -0.679 0.000 0.893 240 V CB 1.282 32.489 31.823 -1.027 0.000 0.982 240 V HN 0.858 nan 8.190 nan 0.000 0.452 241 P HA 0.183 nan 4.420 nan 0.000 0.232 241 P C -0.756 176.682 177.300 0.229 0.000 1.738 241 P CA 0.311 63.426 63.100 0.025 0.000 0.948 241 P CB 0.042 31.849 31.700 0.179 0.000 1.943 242 D N 1.413 121.870 120.400 0.096 0.000 2.336 242 D HA 0.222 4.862 4.640 0.001 0.000 0.248 242 D C -1.918 174.493 176.300 0.184 0.000 1.326 242 D CA -2.022 52.150 54.000 0.287 0.000 0.973 242 D CB 1.340 42.270 40.800 0.217 0.000 1.255 242 D HN -0.116 nan 8.370 nan 0.000 0.558 243 P HA -0.022 nan 4.420 nan 0.000 0.221 243 P C 0.383 177.783 177.300 0.165 0.000 1.145 243 P CA 0.778 63.959 63.100 0.135 0.000 0.795 243 P CB 0.432 32.198 31.700 0.111 0.000 0.775 244 D N -1.558 118.980 120.400 0.230 0.000 2.360 244 D HA 0.048 4.688 4.640 0.001 0.000 0.210 244 D C 0.620 177.139 176.300 0.364 0.000 1.047 244 D CA -0.066 54.097 54.000 0.272 0.000 0.854 244 D CB -0.138 40.815 40.800 0.255 0.000 0.936 244 D HN 0.135 nan 8.370 nan 0.000 0.514 245 L N 3.223 124.620 121.223 0.289 0.000 2.462 245 L HA 0.125 4.465 4.340 0.001 0.000 0.272 245 L C -0.208 176.864 176.870 0.336 0.000 1.166 245 L CA 0.452 55.445 54.840 0.255 0.000 0.880 245 L CB -0.016 42.107 42.059 0.107 0.000 1.142 245 L HN 0.125 nan 8.230 nan 0.000 0.473 246 H N 3.023 122.266 119.070 0.288 0.000 3.068 246 H HA 0.228 4.785 4.556 0.001 0.000 0.342 246 H C -1.619 173.927 175.328 0.364 0.000 1.284 246 H CA -1.034 55.194 56.048 0.300 0.000 1.181 246 H CB 0.283 30.146 29.762 0.168 0.000 1.898 246 H HN 0.538 nan 8.280 nan 0.000 0.540 247 F N 1.866 121.931 119.950 0.192 0.000 2.456 247 F HA 0.176 4.703 4.527 0.001 0.000 0.358 247 F C 0.024 175.812 175.800 -0.021 0.000 1.095 247 F CA 0.036 57.929 58.000 -0.178 0.000 1.216 247 F CB 0.776 39.548 39.000 -0.380 0.000 1.125 247 F HN 0.647 nan 8.300 nan 0.000 0.549 248 D N 4.282 124.196 120.400 -0.809 0.000 2.472 248 D HA 0.185 4.826 4.640 0.001 0.000 0.234 248 D C 0.709 176.566 176.300 -0.739 0.000 1.088 248 D CA -0.219 53.486 54.000 -0.492 0.000 0.882 248 D CB 1.216 41.826 40.800 -0.316 0.000 1.037 248 D HN 0.580 nan 8.370 nan 0.000 0.520 249 T N 2.101 116.433 114.554 -0.369 0.000 2.803 249 T HA -0.175 4.175 4.350 0.001 0.000 0.269 249 T C 1.515 176.135 174.700 -0.134 0.000 1.052 249 T CA 0.921 62.933 62.100 -0.146 0.000 1.136 249 T CB -0.023 68.891 68.868 0.076 0.000 0.864 249 T HN 0.514 nan 8.240 nan 0.000 0.467 250 E N 0.752 120.881 120.200 -0.118 0.000 2.265 250 E HA -0.118 4.233 4.350 0.001 0.000 0.196 250 E C 2.047 178.598 176.600 -0.081 0.000 0.996 250 E CA 1.293 57.649 56.400 -0.073 0.000 0.832 250 E CB 0.106 29.777 29.700 -0.047 0.000 0.756 250 E HN 0.645 nan 8.360 nan 0.000 0.491 251 S N -2.421 113.197 115.700 -0.137 0.000 2.549 251 S HA 0.245 4.715 4.470 0.001 0.000 0.225 251 S C 1.411 175.927 174.600 -0.141 0.000 1.039 251 S CA 0.393 58.549 58.200 -0.073 0.000 0.942 251 S CB 1.040 64.238 63.200 -0.003 0.000 0.881 251 S HN 0.302 nan 8.310 nan 0.000 0.503 252 G N 1.536 110.143 108.800 -0.321 0.000 2.143 252 G HA2 -0.186 3.775 3.960 0.001 0.000 0.248 252 G HA3 -0.186 3.775 3.960 0.001 0.000 0.248 252 G C -0.129 174.458 174.900 -0.522 0.000 0.991 252 G CA 0.328 45.226 45.100 -0.338 0.000 0.689 252 G HN 0.672 nan 8.290 nan 0.000 0.522 253 H N -1.444 117.352 119.070 -0.457 0.000 2.731 253 H HA 0.458 5.014 4.556 0.001 0.000 0.368 253 H C -0.489 174.586 175.328 -0.421 0.000 1.168 253 H CA -0.920 54.982 56.048 -0.242 0.000 1.181 253 H CB 1.126 30.833 29.762 -0.091 0.000 1.743 253 H HN 0.086 nan 8.280 nan 0.000 0.547 254 Y N 1.701 122.114 120.300 0.188 0.000 2.496 254 Y HA 0.051 4.601 4.550 0.001 0.000 0.334 254 Y C 0.974 176.922 175.900 0.081 0.000 1.080 254 Y CA 0.046 58.238 58.100 0.153 0.000 1.355 254 Y CB 0.303 38.906 38.460 0.238 0.000 1.193 254 Y HN 0.174 nan 8.280 nan 0.000 0.523 255 R N 5.095 125.577 120.500 -0.030 0.000 2.297 255 R HA 0.342 4.682 4.340 0.001 0.000 0.308 255 R C -0.915 175.388 176.300 0.006 0.000 1.029 255 R CA -0.574 55.425 56.100 -0.169 0.000 0.929 255 R CB 0.169 30.192 30.300 -0.461 0.000 1.046 255 R HN 0.658 nan 8.270 nan 0.000 0.461 256 F N -1.697 118.271 119.950 0.030 0.000 2.611 256 F HA 0.752 5.279 4.527 0.001 0.000 0.324 256 F C 0.625 176.551 175.800 0.209 0.000 1.061 256 F CA -1.520 56.553 58.000 0.122 0.000 0.954 256 F CB 0.731 39.803 39.000 0.119 0.000 1.301 256 F HN 0.487 nan 8.300 nan 0.000 0.482 257 G N 0.344 109.464 108.800 0.533 0.000 2.667 257 G HA2 0.315 4.275 3.960 0.001 0.000 0.250 257 G HA3 0.315 4.275 3.960 0.001 0.000 0.250 257 G C -0.986 174.197 174.900 0.472 0.000 1.212 257 G CA -0.450 44.936 45.100 0.476 0.000 0.874 257 G HN 0.857 nan 8.290 nan 0.000 0.561 258 E N -0.712 119.613 120.200 0.208 0.000 2.360 258 E HA 0.178 4.528 4.350 0.001 0.000 0.269 258 E C 0.465 177.017 176.600 -0.080 0.000 1.022 258 E CA -0.126 56.334 56.400 0.100 0.000 0.887 258 E CB 0.428 30.152 29.700 0.040 0.000 0.990 258 E HN 0.263 nan 8.360 nan 0.000 0.426 259 I N 3.056 123.548 120.570 -0.130 0.000 2.696 259 I HA -0.017 4.153 4.170 0.001 0.000 0.284 259 I C 0.527 176.183 176.117 -0.768 0.000 1.129 259 I CA 0.049 61.021 61.300 -0.547 0.000 1.410 259 I CB 0.606 38.013 38.000 -0.989 0.000 1.399 259 I HN 0.504 nan 8.210 nan 0.000 0.579 260 D N 5.644 125.670 120.400 -0.624 0.000 2.416 260 D HA -0.011 4.629 4.640 0.001 0.000 0.240 260 D C 0.502 176.627 176.300 -0.292 0.000 1.250 260 D CA 0.044 53.817 54.000 -0.378 0.000 0.967 260 D CB 0.217 40.855 40.800 -0.270 0.000 1.059 260 D HN 0.360 nan 8.370 nan 0.000 0.512 261 W N 2.025 123.353 121.300 0.046 0.000 2.519 261 W HA -0.067 4.594 4.660 0.001 0.000 0.266 261 W C 2.307 178.914 176.519 0.146 0.000 1.253 261 W CA -0.363 57.050 57.345 0.115 0.000 1.274 261 W CB 0.136 29.634 29.460 0.063 0.000 1.114 261 W HN 0.406 nan 8.180 nan 0.000 0.596 262 Q N 1.278 121.223 119.800 0.242 0.000 2.046 262 Q HA -0.239 4.102 4.340 0.001 0.000 0.200 262 Q C 2.024 178.095 176.000 0.118 0.000 0.975 262 Q CA 1.863 57.757 55.803 0.152 0.000 0.836 262 Q CB -0.409 28.378 28.738 0.082 0.000 0.896 262 Q HN 0.448 nan 8.270 nan 0.000 0.428 263 E N -0.635 119.618 120.200 0.088 0.000 2.058 263 E HA -0.202 4.149 4.350 0.001 0.000 0.194 263 E C 1.942 178.619 176.600 0.129 0.000 0.997 263 E CA 1.161 57.605 56.400 0.073 0.000 0.801 263 E CB -0.337 29.392 29.700 0.049 0.000 0.746 263 E HN 0.313 nan 8.360 nan 0.000 0.450 264 F N 2.171 122.160 119.950 0.064 0.000 2.095 264 F HA -0.242 4.286 4.527 0.000 0.000 0.298 264 F C 2.096 177.967 175.800 0.118 0.000 1.104 264 F CA 1.920 59.994 58.000 0.124 0.000 1.232 264 F CB -0.468 38.696 39.000 0.273 0.000 0.987 264 F HN 0.048 nan 8.300 nan 0.000 0.475 265 N N 0.134 118.905 118.700 0.117 0.000 2.142 265 N HA -0.175 4.566 4.740 0.001 0.000 0.186 265 N C 1.756 177.202 175.510 -0.106 0.000 1.023 265 N CA 1.295 54.322 53.050 -0.038 0.000 0.852 265 N CB -0.111 38.435 38.487 0.099 0.000 0.998 265 N HN 0.355 nan 8.380 nan 0.000 0.424 266 E N 0.673 120.843 120.200 -0.051 0.000 2.085 266 E HA -0.124 4.227 4.350 0.001 0.000 0.194 266 E C 2.146 178.671 176.600 -0.126 0.000 0.994 266 E CA 0.683 57.041 56.400 -0.070 0.000 0.801 266 E CB -0.380 29.296 29.700 -0.041 0.000 0.743 266 E HN 0.201 nan 8.360 nan 0.000 0.453 267 V N 2.222 122.041 119.914 -0.158 0.000 2.307 267 V HA -0.213 3.907 4.120 0.001 0.000 0.245 267 V C 2.523 178.462 176.094 -0.259 0.000 1.045 267 V CA 1.731 63.915 62.300 -0.193 0.000 1.024 267 V CB -0.668 31.066 31.823 -0.149 0.000 0.651 267 V HN 0.341 nan 8.190 nan 0.000 0.449 268 I N -1.457 118.888 120.570 -0.375 0.000 2.830 268 I HA -0.051 4.120 4.170 0.001 0.000 0.263 268 I C 1.457 177.411 176.117 -0.271 0.000 1.230 268 I CA 1.525 62.594 61.300 -0.386 0.000 1.480 268 I CB -0.437 37.247 38.000 -0.526 0.000 1.095 268 I HN 0.228 nan 8.210 nan 0.000 0.455 269 N N 1.670 120.243 118.700 -0.212 0.000 2.276 269 N HA 0.163 4.904 4.740 0.001 0.000 0.212 269 N C 1.190 176.629 175.510 -0.118 0.000 1.127 269 N CA 0.884 53.847 53.050 -0.144 0.000 0.834 269 N CB 1.037 39.459 38.487 -0.108 0.000 1.014 269 N HN 0.671 nan 8.380 nan 0.000 0.491 270 G N 1.247 109.966 108.800 -0.135 0.000 2.157 270 G HA2 -0.272 3.688 3.960 0.001 0.000 0.239 270 G HA3 -0.272 3.688 3.960 0.001 0.000 0.239 270 G C 0.588 175.442 174.900 -0.076 0.000 0.982 270 G CA -0.338 44.704 45.100 -0.095 0.000 0.650 270 G HN 0.373 nan 8.290 nan 0.000 0.527 271 R N 0.299 120.744 120.500 -0.090 0.000 2.700 271 R HA 0.413 4.753 4.340 0.001 0.000 0.377 271 R C 1.367 177.610 176.300 -0.095 0.000 1.130 271 R CA 0.185 56.239 56.100 -0.076 0.000 1.055 271 R CB 0.730 30.994 30.300 -0.060 0.000 1.387 271 R HN 0.337 nan 8.270 nan 0.000 0.580 272 G N 0.190 108.913 108.800 -0.129 0.000 2.510 272 G HA2 0.185 4.145 3.960 0.001 0.000 0.280 272 G HA3 0.185 4.145 3.960 0.001 0.000 0.280 272 G C 0.953 175.745 174.900 -0.180 0.000 1.386 272 G CA -0.576 44.405 45.100 -0.198 0.000 1.047 272 G HN 0.036 nan 8.290 nan 0.000 0.527 273 I N -1.042 119.367 120.570 -0.268 0.000 2.286 273 I HA -0.091 4.079 4.170 0.001 0.000 0.245 273 I C 1.668 177.727 176.117 -0.095 0.000 1.104 273 I CA 0.955 62.151 61.300 -0.173 0.000 1.397 273 I CB 0.027 37.905 38.000 -0.203 0.000 1.072 273 I HN 0.258 nan 8.210 nan 0.000 0.417 274 C N 0.358 119.603 119.300 -0.092 0.000 3.243 274 C HA 0.211 4.672 4.460 0.001 0.000 0.286 274 C C 1.975 176.983 174.990 0.031 0.000 1.373 274 C CA -0.691 58.324 59.018 -0.005 0.000 1.749 274 C CB -1.562 26.204 27.740 0.043 0.000 2.313 274 C HN 0.438 nan 8.230 nan 0.000 0.644 275 N N 2.065 120.776 118.700 0.018 0.000 2.036 275 N HA -0.228 4.513 4.740 0.001 0.000 0.195 275 N C 1.742 177.295 175.510 0.072 0.000 1.037 275 N CA 1.515 54.615 53.050 0.083 0.000 0.855 275 N CB -0.282 38.217 38.487 0.021 0.000 1.033 275 N HN 0.475 nan 8.380 nan 0.000 0.423 276 Q N 0.816 120.632 119.800 0.027 0.000 2.061 276 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 276 Q C 1.526 177.539 176.000 0.021 0.000 0.984 276 Q CA 1.620 57.434 55.803 0.019 0.000 0.846 276 Q CB -0.187 28.554 28.738 0.005 0.000 0.902 276 Q HN 0.364 nan 8.270 nan 0.000 0.421 277 E N -0.648 119.565 120.200 0.023 0.000 2.077 277 E HA -0.144 4.207 4.350 0.001 0.000 0.193 277 E C 1.998 178.609 176.600 0.018 0.000 0.989 277 E CA 1.062 57.475 56.400 0.022 0.000 0.800 277 E CB -0.044 29.672 29.700 0.027 0.000 0.746 277 E HN 0.178 nan 8.360 nan 0.000 0.452 278 R N 0.249 120.762 120.500 0.023 0.000 2.073 278 R HA -0.070 4.270 4.340 0.001 0.000 0.234 278 R C 2.447 178.719 176.300 -0.046 0.000 1.134 278 R CA 1.046 57.133 56.100 -0.021 0.000 0.952 278 R CB -0.971 29.306 30.300 -0.039 0.000 0.850 278 R HN 0.280 nan 8.270 nan 0.000 0.433 279 L N 0.740 121.960 121.223 -0.005 0.000 2.093 279 L HA -0.164 4.177 4.340 0.001 0.000 0.208 279 L C 1.858 178.718 176.870 -0.017 0.000 1.085 279 L CA 1.156 55.985 54.840 -0.019 0.000 0.755 279 L CB -0.464 41.605 42.059 0.017 0.000 0.904 279 L HN 0.083 nan 8.230 nan 0.000 0.435 280 D N 0.325 120.727 120.400 0.002 0.000 2.117 280 D HA -0.169 4.472 4.640 0.001 0.000 0.197 280 D C 2.219 178.530 176.300 0.018 0.000 0.987 280 D CA 1.528 55.535 54.000 0.011 0.000 0.829 280 D CB -0.058 40.751 40.800 0.014 0.000 0.961 280 D HN 0.296 nan 8.370 nan 0.000 0.460 281 A N 1.208 124.035 122.820 0.012 0.000 1.877 281 A HA -0.190 4.131 4.320 0.001 0.000 0.216 281 A C 2.051 179.656 177.584 0.035 0.000 1.186 281 A CA 1.476 53.524 52.037 0.019 0.000 0.620 281 A CB -0.243 18.762 19.000 0.008 0.000 0.822 281 A HN 0.004 nan 8.150 nan 0.000 0.443 282 K N -0.109 120.301 120.400 0.016 0.000 2.097 282 K HA -0.041 4.279 4.320 0.001 0.000 0.205 282 K C 2.069 178.728 176.600 0.098 0.000 1.050 282 K CA 1.198 57.517 56.287 0.054 0.000 0.938 282 K CB -0.453 32.036 32.500 -0.019 0.000 0.718 282 K HN 0.504 nan 8.250 nan 0.000 0.442 283 R N 0.908 121.436 120.500 0.046 0.000 2.081 283 R HA -0.096 4.244 4.340 0.001 0.000 0.235 283 R C 2.403 178.790 176.300 0.144 0.000 1.131 283 R CA 1.418 57.572 56.100 0.089 0.000 0.960 283 R CB -0.173 30.149 30.300 0.036 0.000 0.856 283 R HN 0.182 nan 8.270 nan 0.000 0.436 284 K N 0.566 121.025 120.400 0.097 0.000 2.026 284 K HA -0.119 4.202 4.320 0.001 0.000 0.208 284 K C 2.058 178.720 176.600 0.104 0.000 1.048 284 K CA 1.411 57.751 56.287 0.088 0.000 0.929 284 K CB -0.096 32.439 32.500 0.058 0.000 0.713 284 K HN 0.143 nan 8.250 nan 0.000 0.439 285 A N 1.388 124.278 122.820 0.117 0.000 1.902 285 A HA -0.207 4.113 4.320 0.001 0.000 0.217 285 A C 2.027 179.698 177.584 0.146 0.000 1.181 285 A CA 1.340 53.445 52.037 0.113 0.000 0.623 285 A CB -1.096 17.975 19.000 0.118 0.000 0.818 285 A HN 0.750 nan 8.150 nan 0.000 0.443 286 W N 0.873 122.203 121.300 0.050 0.000 2.378 286 W HA -0.154 4.506 4.660 0.001 0.000 0.313 286 W C 1.857 178.397 176.519 0.036 0.000 1.197 286 W CA 1.914 59.294 57.345 0.059 0.000 1.304 286 W CB -0.250 29.275 29.460 0.109 0.000 1.148 286 W HN 0.554 nan 8.180 nan 0.000 0.494 287 E N 0.218 120.499 120.200 0.135 0.000 2.051 287 E HA -0.229 4.121 4.350 0.001 0.000 0.192 287 E C 1.904 178.500 176.600 -0.008 0.000 0.991 287 E CA 1.558 57.983 56.400 0.040 0.000 0.799 287 E CB -0.461 29.307 29.700 0.113 0.000 0.748 287 E HN 0.394 nan 8.360 nan 0.000 0.449 288 E N 0.075 120.295 120.200 0.034 0.000 2.268 288 E HA -0.086 4.264 4.350 0.001 0.000 0.195 288 E C 1.997 178.629 176.600 0.053 0.000 0.995 288 E CA 0.750 57.202 56.400 0.086 0.000 0.836 288 E CB -0.030 29.726 29.700 0.094 0.000 0.763 288 E HN 0.282 nan 8.360 nan 0.000 0.491 289 G N 0.713 109.432 108.800 -0.136 0.000 2.813 289 G HA2 -0.120 3.841 3.960 0.001 0.000 0.209 289 G HA3 -0.120 3.841 3.960 0.001 0.000 0.209 289 G C 1.418 176.020 174.900 -0.497 0.000 1.150 289 G CA 0.343 45.234 45.100 -0.348 0.000 0.785 289 G HN 0.107 nan 8.290 nan 0.000 0.535 290 T N 1.199 115.532 114.554 -0.368 0.000 2.635 290 T HA -0.195 4.155 4.350 0.001 0.000 0.267 290 T C 2.078 176.647 174.700 -0.218 0.000 1.040 290 T CA 1.551 63.444 62.100 -0.346 0.000 1.156 290 T CB -0.357 68.393 68.868 -0.197 0.000 0.863 290 T HN 0.764 nan 8.240 nan 0.000 0.430 291 W N 1.632 122.842 121.300 -0.151 0.000 2.392 291 W HA -0.048 4.612 4.660 0.000 0.000 0.279 291 W C 1.482 177.939 176.519 -0.104 0.000 1.225 291 W CA 0.391 57.673 57.345 -0.105 0.000 1.233 291 W CB -1.447 27.966 29.460 -0.078 0.000 1.122 291 W HN 0.101 nan 8.180 nan 0.000 0.561 292 V N 2.469 121.734 119.914 -1.081 0.000 2.323 292 V HA -0.253 3.868 4.120 0.001 0.000 0.244 292 V C 2.904 178.712 176.094 -0.477 0.000 1.041 292 V CA 2.255 63.962 62.300 -0.988 0.000 1.025 292 V CB -0.868 30.311 31.823 -1.072 0.000 0.656 292 V HN 0.070 nan 8.190 nan 0.000 0.451 293 R N 0.007 120.254 120.500 -0.421 0.000 2.081 293 R HA -0.172 4.168 4.340 0.001 0.000 0.235 293 R C 2.268 178.461 176.300 -0.179 0.000 1.131 293 R CA 1.696 57.623 56.100 -0.289 0.000 0.960 293 R CB -0.320 29.768 30.300 -0.353 0.000 0.856 293 R HN 0.616 nan 8.270 nan 0.000 0.436 294 E N 0.481 120.591 120.200 -0.150 0.000 2.150 294 E HA -0.130 4.221 4.350 0.001 0.000 0.193 294 E C 2.045 178.632 176.600 -0.021 0.000 0.985 294 E CA 0.916 57.282 56.400 -0.057 0.000 0.814 294 E CB -0.041 29.650 29.700 -0.014 0.000 0.752 294 E HN 0.352 nan 8.360 nan 0.000 0.466 295 A N 1.689 124.489 122.820 -0.032 0.000 1.877 295 A HA -0.141 4.180 4.320 0.001 0.000 0.216 295 A C 2.431 180.014 177.584 -0.003 0.000 1.186 295 A CA 1.724 53.764 52.037 0.005 0.000 0.620 295 A CB -0.725 18.272 19.000 -0.004 0.000 0.822 295 A HN 0.295 nan 8.150 nan 0.000 0.443 296 A N -0.512 122.271 122.820 -0.061 0.000 1.883 296 A HA -0.097 4.224 4.320 0.001 0.000 0.217 296 A C 2.178 179.776 177.584 0.024 0.000 1.186 296 A CA 1.885 53.903 52.037 -0.031 0.000 0.624 296 A CB -0.682 18.269 19.000 -0.083 0.000 0.822 296 A HN 0.772 nan 8.150 nan 0.000 0.444 297 L N -0.425 120.796 121.223 -0.003 0.000 2.056 297 L HA -0.008 4.332 4.340 0.001 0.000 0.207 297 L C 2.641 179.525 176.870 0.024 0.000 1.078 297 L CA 2.196 57.040 54.840 0.006 0.000 0.749 297 L CB -0.705 41.350 42.059 -0.007 0.000 0.901 297 L HN 0.326 nan 8.230 nan 0.000 0.433 298 A N -1.427 121.414 122.820 0.035 0.000 1.930 298 A HA -0.285 4.035 4.320 0.001 0.000 0.217 298 A C 2.264 179.883 177.584 0.058 0.000 1.175 298 A CA 1.756 53.818 52.037 0.042 0.000 0.627 298 A CB -1.010 18.020 19.000 0.049 0.000 0.815 298 A HN 0.741 nan 8.150 nan 0.000 0.443 299 H N -0.319 118.746 119.070 -0.009 0.000 2.395 299 H HA 0.181 4.737 4.556 0.000 0.000 0.299 299 H C 2.072 177.394 175.328 -0.009 0.000 1.070 299 H CA 1.516 57.559 56.048 -0.007 0.000 1.356 299 H CB -0.179 29.576 29.762 -0.011 0.000 1.401 299 H HN 0.366 nan 8.280 nan 0.000 0.524 300 A N 0.281 123.101 122.820 0.000 0.000 2.019 300 A HA -0.196 4.124 4.320 0.001 0.000 0.219 300 A C 2.193 179.727 177.584 -0.084 0.000 1.164 300 A CA 1.697 53.707 52.037 -0.045 0.000 0.644 300 A CB -0.403 18.605 19.000 0.013 0.000 0.805 300 A HN 0.661 nan 8.150 nan 0.000 0.449 301 Q N -0.019 119.741 119.800 -0.067 0.000 2.187 301 Q HA -0.025 4.315 4.340 0.001 0.000 0.199 301 Q C 0.493 176.447 176.000 -0.077 0.000 0.957 301 Q CA 0.742 56.512 55.803 -0.054 0.000 0.857 301 Q CB -0.013 28.708 28.738 -0.028 0.000 0.929 301 Q HN 0.625 nan 8.270 nan 0.000 0.453 302 K N 0.000 120.328 120.400 -0.120 0.000 2.780 302 K HA 0.000 4.320 4.320 0.001 0.000 0.191 302 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 302 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543