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 1muh_1_A DATA FIRST_RESID 5 DATA SEQUENCE ALHRAADWAK SVFSSAALGD PRRTARLVNV AAQLAKYSGK SITISSEGSK DATA SEQUENCE AAQEGAYRFI RNPNVSAEAI RKAGAMQTVK LAQEFPELLA IEDTTSLSYR DATA SEQUENCE HQVAEELGKL GSIQDKSRGW WVHSVLLLEA TTFRTVGLLH QEWWMRPDDP DATA SEQUENCE ADADEKESGK WLAAAATSRL RMGSMMSNVI AVCDREADIH AYLQDKLAHN DATA SEQUENCE ERFVVRSKHP RKDVESGLYL YDHLKNQPEL GGYQISIPQK GVVDKRGKRK DATA SEQUENCE NRPARKASLS LRSGRITLKQ GNITLNAVLA EEINPPKGET PLKWLLLTSE DATA SEQUENCE PVESLAQALR VIDIYTHRWR IEEFHKAWKT GAGAERQRME EPDNLERMVS DATA SEQUENCE ILSFVAVRLL QLRESFTPXX XXXXXXXXXX XXXXXXQSAE TVLTPDECQL DATA SEQUENCE LGYLDKGKRK RKEKAGSLQW AYMAIARLGG FMDSKRTGIA SWGALWEGWE DATA SEQUENCE ALQSKLDGFL AAKDLMAQGI KIG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.646 177.584 0.103 0.000 1.274 5 A CA 0.000 52.095 52.037 0.097 0.000 0.836 5 A CB 0.000 19.046 19.000 0.076 0.000 0.831 6 L N 0.614 121.887 121.223 0.082 0.000 2.240 6 L HA 0.147 4.487 4.340 0.000 0.000 0.211 6 L C 1.898 178.813 176.870 0.075 0.000 1.106 6 L CA 1.649 56.532 54.840 0.071 0.000 0.793 6 L CB -0.198 41.896 42.059 0.058 0.000 0.927 6 L HN 0.905 nan 8.230 nan 0.000 0.446 7 H N -1.223 117.900 119.070 0.088 0.000 2.587 7 H HA 0.400 4.956 4.556 0.000 0.000 0.245 7 H C 1.597 177.003 175.328 0.130 0.000 1.238 7 H CA -0.481 55.626 56.048 0.098 0.000 0.963 7 H CB -0.126 29.685 29.762 0.081 0.000 1.904 7 H HN 0.105 nan 8.280 nan 0.000 0.584 8 R N 0.790 121.385 120.500 0.158 0.000 2.136 8 R HA -0.198 4.142 4.340 0.000 0.000 0.242 8 R C 2.907 179.350 176.300 0.238 0.000 1.131 8 R CA 2.163 58.376 56.100 0.188 0.000 0.937 8 R CB -0.563 29.861 30.300 0.207 0.000 0.863 8 R HN 0.593 nan 8.270 nan 0.000 0.435 9 A N 0.891 123.848 122.820 0.229 0.000 1.892 9 A HA -0.214 4.106 4.320 0.000 0.000 0.218 9 A C 2.414 180.215 177.584 0.361 0.000 1.188 9 A CA 2.126 54.327 52.037 0.272 0.000 0.631 9 A CB -1.109 18.011 19.000 0.200 0.000 0.822 9 A HN 0.459 nan 8.150 nan 0.000 0.447 10 A N -0.187 122.774 122.820 0.236 0.000 1.902 10 A HA -0.164 4.156 4.320 0.000 0.000 0.217 10 A C 1.781 179.457 177.584 0.152 0.000 1.181 10 A CA 1.884 54.030 52.037 0.181 0.000 0.623 10 A CB -0.588 18.485 19.000 0.122 0.000 0.818 10 A HN 0.496 nan 8.150 nan 0.000 0.443 11 D N -1.255 119.238 120.400 0.155 0.000 2.084 11 D HA -0.186 4.454 4.640 0.000 0.000 0.194 11 D C 1.543 177.896 176.300 0.088 0.000 0.990 11 D CA 1.396 55.458 54.000 0.104 0.000 0.826 11 D CB -0.665 40.196 40.800 0.102 0.000 0.971 11 D HN 0.711 nan 8.370 nan 0.000 0.453 12 W N 2.279 123.582 121.300 0.006 0.000 2.301 12 W HA -0.313 4.347 4.660 0.000 0.000 0.325 12 W C 2.484 178.981 176.519 -0.036 0.000 1.250 12 W CA 2.992 60.326 57.345 -0.018 0.000 1.261 12 W CB -0.723 28.745 29.460 0.013 0.000 1.157 12 W HN -0.003 nan 8.180 nan 0.000 0.473 13 A N 0.197 122.961 122.820 -0.093 0.000 1.917 13 A HA -0.277 4.043 4.320 0.000 0.000 0.219 13 A C 2.074 179.490 177.584 -0.280 0.000 1.182 13 A CA 2.318 54.174 52.037 -0.302 0.000 0.633 13 A CB -1.043 18.064 19.000 0.178 0.000 0.819 13 A HN 0.456 nan 8.150 nan 0.000 0.448 14 K N 0.103 120.415 120.400 -0.146 0.000 2.026 14 K HA -0.175 4.145 4.320 0.000 0.000 0.208 14 K C 2.482 178.943 176.600 -0.232 0.000 1.048 14 K CA 1.761 57.972 56.287 -0.128 0.000 0.929 14 K CB -0.236 32.226 32.500 -0.064 0.000 0.713 14 K HN 0.661 nan 8.250 nan 0.000 0.439 15 S N 0.135 115.662 115.700 -0.289 0.000 2.368 15 S HA -0.185 4.285 4.470 0.000 0.000 0.226 15 S C 2.011 176.335 174.600 -0.459 0.000 1.044 15 S CA 1.935 59.941 58.200 -0.323 0.000 1.062 15 S CB -0.905 62.119 63.200 -0.293 0.000 0.931 15 S HN 0.122 nan 8.310 nan 0.000 0.440 16 V N -0.036 119.416 119.914 -0.770 0.000 2.453 16 V HA 0.097 4.217 4.120 0.000 0.000 0.247 16 V C 1.830 177.273 176.094 -1.084 0.000 1.048 16 V CA 1.561 63.207 62.300 -1.090 0.000 1.049 16 V CB -0.884 29.879 31.823 -1.766 0.000 0.672 16 V HN 0.584 nan 8.190 nan 0.000 0.457 17 F N -1.348 118.325 119.950 -0.462 0.000 2.682 17 F HA 0.251 4.779 4.527 0.000 0.000 0.308 17 F C 2.200 177.862 175.800 -0.229 0.000 1.093 17 F CA 0.062 57.852 58.000 -0.351 0.000 1.244 17 F CB 0.136 38.933 39.000 -0.338 0.000 1.052 17 F HN -0.125 nan 8.300 nan 0.000 0.573 18 S N 0.170 115.822 115.700 -0.080 0.000 2.420 18 S HA -0.194 4.276 4.470 0.000 0.000 0.237 18 S C 2.140 176.712 174.600 -0.045 0.000 1.023 18 S CA 1.862 60.025 58.200 -0.061 0.000 0.991 18 S CB -0.302 62.844 63.200 -0.091 0.000 0.792 18 S HN 0.474 nan 8.310 nan 0.000 0.488 19 S N 0.657 116.323 115.700 -0.058 0.000 2.575 19 S HA 0.487 4.957 4.470 0.000 0.000 0.215 19 S C 0.645 175.237 174.600 -0.014 0.000 0.966 19 S CA 0.121 58.297 58.200 -0.040 0.000 0.911 19 S CB -0.111 63.055 63.200 -0.057 0.000 0.780 19 S HN 0.468 nan 8.310 nan 0.000 0.514 20 A N 1.648 124.474 122.820 0.009 0.000 2.583 20 A HA 0.457 4.777 4.320 0.000 0.000 0.249 20 A C 0.734 178.330 177.584 0.019 0.000 1.035 20 A CA 0.445 52.500 52.037 0.030 0.000 0.777 20 A CB -0.560 18.472 19.000 0.054 0.000 0.942 20 A HN 0.979 nan 8.150 nan 0.000 0.516 21 A N 3.709 126.538 122.820 0.015 0.000 2.923 21 A HA 0.514 4.834 4.320 0.000 0.000 0.306 21 A C 0.730 178.321 177.584 0.011 0.000 1.542 21 A CA -0.454 51.588 52.037 0.009 0.000 1.225 21 A CB -0.452 18.551 19.000 0.005 0.000 1.147 21 A HN 0.877 nan 8.150 nan 0.000 0.542 22 L N 1.339 122.573 121.223 0.018 0.000 2.567 22 L HA 0.246 4.586 4.340 0.000 0.000 0.225 22 L C 1.738 178.610 176.870 0.004 0.000 1.119 22 L CA 0.742 55.592 54.840 0.017 0.000 0.871 22 L CB 0.051 42.142 42.059 0.053 0.000 1.036 22 L HN 0.852 nan 8.230 nan 0.000 0.459 23 G N 0.262 109.065 108.800 0.005 0.000 2.157 23 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 23 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 23 G C -0.167 174.736 174.900 0.004 0.000 0.979 23 G CA 0.201 45.301 45.100 0.000 0.000 0.650 23 G HN 0.412 nan 8.290 nan 0.000 0.529 24 D N -1.357 119.051 120.400 0.013 0.000 2.530 24 D HA 0.270 4.910 4.640 0.000 0.000 0.193 24 D C -1.766 174.549 176.300 0.025 0.000 1.243 24 D CA -0.585 53.425 54.000 0.017 0.000 0.803 24 D CB 0.918 41.728 40.800 0.017 0.000 1.955 24 D HN -0.099 nan 8.370 nan 0.000 0.529 25 P HA -0.135 nan 4.420 nan 0.000 0.217 25 P C 1.317 178.631 177.300 0.022 0.000 1.148 25 P CA 1.058 64.167 63.100 0.016 0.000 0.834 25 P CB 0.308 32.013 31.700 0.009 0.000 0.783 26 R N -0.464 120.053 120.500 0.030 0.000 2.105 26 R HA -0.093 4.247 4.340 0.000 0.000 0.239 26 R C 2.617 178.955 176.300 0.064 0.000 1.135 26 R CA 1.356 57.478 56.100 0.037 0.000 0.967 26 R CB -0.359 29.964 30.300 0.038 0.000 0.861 26 R HN 0.237 nan 8.270 nan 0.000 0.442 27 R N -0.506 120.054 120.500 0.100 0.000 2.061 27 R HA -0.056 4.284 4.340 0.000 0.000 0.230 27 R C 2.325 178.726 176.300 0.167 0.000 1.140 27 R CA 1.890 58.120 56.100 0.216 0.000 0.940 27 R CB -0.619 29.785 30.300 0.174 0.000 0.839 27 R HN 0.191 nan 8.270 nan 0.000 0.429 28 T N 1.276 115.880 114.554 0.083 0.000 2.699 28 T HA -0.195 4.156 4.350 0.000 0.000 0.268 28 T C 1.982 176.654 174.700 -0.047 0.000 1.036 28 T CA 1.563 63.675 62.100 0.021 0.000 1.147 28 T CB -0.310 68.568 68.868 0.016 0.000 0.862 28 T HN 0.402 nan 8.240 nan 0.000 0.446 29 A N 1.619 124.422 122.820 -0.028 0.000 1.933 29 A HA -0.093 4.227 4.320 0.000 0.000 0.218 29 A C 2.301 179.817 177.584 -0.114 0.000 1.175 29 A CA 1.610 53.615 52.037 -0.053 0.000 0.628 29 A CB -0.490 18.497 19.000 -0.021 0.000 0.814 29 A HN 0.226 nan 8.150 nan 0.000 0.444 30 R N -0.235 120.181 120.500 -0.140 0.000 2.073 30 R HA -0.106 4.234 4.340 0.000 0.000 0.234 30 R C 1.918 177.883 176.300 -0.558 0.000 1.134 30 R CA 1.647 57.590 56.100 -0.261 0.000 0.952 30 R CB -1.281 28.942 30.300 -0.127 0.000 0.850 30 R HN 0.450 nan 8.270 nan 0.000 0.433 31 L N 0.155 120.912 121.223 -0.777 0.000 2.043 31 L HA -0.155 4.185 4.340 0.000 0.000 0.212 31 L C 2.054 178.605 176.870 -0.533 0.000 1.075 31 L CA 1.770 56.062 54.840 -0.915 0.000 0.752 31 L CB -0.837 40.883 42.059 -0.564 0.000 0.891 31 L HN 0.071 nan 8.230 nan 0.000 0.432 32 V N 0.257 119.999 119.914 -0.287 0.000 2.343 32 V HA -0.273 3.847 4.120 0.000 0.000 0.247 32 V C 2.456 178.502 176.094 -0.080 0.000 1.051 32 V CA 1.867 64.100 62.300 -0.111 0.000 1.036 32 V CB -0.920 30.871 31.823 -0.053 0.000 0.654 32 V HN 0.523 nan 8.190 nan 0.000 0.451 33 N N 0.279 118.903 118.700 -0.127 0.000 2.084 33 N HA -0.124 4.616 4.740 0.000 0.000 0.190 33 N C 1.841 177.313 175.510 -0.062 0.000 1.030 33 N CA 1.499 54.507 53.050 -0.070 0.000 0.849 33 N CB -0.567 37.874 38.487 -0.077 0.000 1.012 33 N HN 0.348 nan 8.380 nan 0.000 0.423 34 V N 1.952 121.757 119.914 -0.181 0.000 2.255 34 V HA -0.247 3.873 4.120 0.000 0.000 0.247 34 V C 2.517 178.585 176.094 -0.044 0.000 1.051 34 V CA 1.960 64.164 62.300 -0.159 0.000 1.018 34 V CB -1.155 30.468 31.823 -0.333 0.000 0.641 34 V HN 0.305 nan 8.190 nan 0.000 0.445 35 A N 0.036 122.812 122.820 -0.073 0.000 1.903 35 A HA -0.247 4.073 4.320 0.000 0.000 0.219 35 A C 2.433 180.211 177.584 0.323 0.000 1.191 35 A CA 2.689 54.819 52.037 0.155 0.000 0.638 35 A CB -0.958 18.150 19.000 0.180 0.000 0.823 35 A HN 0.638 nan 8.150 nan 0.000 0.451 36 A N 0.138 123.101 122.820 0.238 0.000 1.858 36 A HA -0.243 4.078 4.320 0.000 0.000 0.216 36 A C 2.261 179.980 177.584 0.224 0.000 1.190 36 A CA 2.037 54.239 52.037 0.275 0.000 0.617 36 A CB -0.792 18.320 19.000 0.187 0.000 0.827 36 A HN 0.822 nan 8.150 nan 0.000 0.443 37 Q N -0.368 119.537 119.800 0.174 0.000 2.079 37 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 37 Q C 2.007 178.159 176.000 0.254 0.000 0.974 37 Q CA 1.607 57.538 55.803 0.213 0.000 0.840 37 Q CB -0.532 28.302 28.738 0.160 0.000 0.898 37 Q HN 0.576 nan 8.270 nan 0.000 0.430 38 L N 0.843 122.173 121.223 0.178 0.000 2.017 38 L HA -0.177 4.163 4.340 0.000 0.000 0.208 38 L C 2.805 179.757 176.870 0.137 0.000 1.073 38 L CA 1.188 56.123 54.840 0.159 0.000 0.745 38 L CB -0.777 41.358 42.059 0.127 0.000 0.894 38 L HN 0.426 nan 8.230 nan 0.000 0.432 39 A N -0.021 122.872 122.820 0.122 0.000 1.908 39 A HA -0.277 4.043 4.320 0.000 0.000 0.218 39 A C 2.371 179.982 177.584 0.045 0.000 1.181 39 A CA 2.029 54.042 52.037 -0.040 0.000 0.627 39 A CB -0.515 18.385 19.000 -0.167 0.000 0.818 39 A HN 0.333 nan 8.150 nan 0.000 0.445 40 K N -1.802 118.674 120.400 0.126 0.000 2.113 40 K HA -0.167 4.153 4.320 0.000 0.000 0.208 40 K C -0.191 176.405 176.600 -0.005 0.000 1.047 40 K CA 1.456 57.776 56.287 0.055 0.000 0.928 40 K CB -0.205 32.268 32.500 -0.044 0.000 0.716 40 K HN 0.588 nan 8.250 nan 0.000 0.446 41 Y N 0.874 121.312 120.300 0.229 0.000 2.631 41 Y HA 0.250 4.800 4.550 0.000 0.000 0.361 41 Y C -0.372 175.604 175.900 0.127 0.000 0.941 41 Y CA -0.772 57.478 58.100 0.250 0.000 1.327 41 Y CB 0.908 39.463 38.460 0.157 0.000 1.299 41 Y HN -0.144 nan 8.280 nan 0.000 0.578 42 S N 0.963 116.680 115.700 0.029 0.000 2.626 42 S HA 0.189 4.659 4.470 0.000 0.000 0.303 42 S C 1.344 175.843 174.600 -0.169 0.000 1.256 42 S CA 1.389 59.382 58.200 -0.345 0.000 1.069 42 S CB 0.181 62.648 63.200 -1.221 0.000 0.807 42 S HN 1.045 nan 8.310 nan 0.000 0.500 43 G N 2.960 111.713 108.800 -0.079 0.000 2.241 43 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 43 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 43 G C 0.025 174.967 174.900 0.070 0.000 0.998 43 G CA 0.383 45.485 45.100 0.003 0.000 0.621 43 G HN 0.593 nan 8.290 nan 0.000 0.519 44 K N 1.255 121.723 120.400 0.113 0.000 2.109 44 K HA 0.651 4.971 4.320 0.000 0.000 0.243 44 K C 1.075 177.714 176.600 0.066 0.000 1.006 44 K CA 0.216 56.566 56.287 0.106 0.000 0.917 44 K CB 1.089 33.683 32.500 0.157 0.000 1.081 44 K HN 0.486 nan 8.250 nan 0.000 0.468 45 S N 0.335 116.059 115.700 0.039 0.000 2.576 45 S HA 0.035 4.505 4.470 0.000 0.000 0.272 45 S C 1.429 176.031 174.600 0.003 0.000 1.352 45 S CA -0.264 57.954 58.200 0.030 0.000 1.021 45 S CB 0.106 63.331 63.200 0.041 0.000 0.887 45 S HN 0.520 nan 8.310 nan 0.000 0.542 46 I N 1.457 122.017 120.570 -0.015 0.000 2.194 46 I HA -0.218 3.952 4.170 0.000 0.000 0.246 46 I C 2.750 178.848 176.117 -0.032 0.000 1.093 46 I CA 1.790 63.036 61.300 -0.090 0.000 1.355 46 I CB -0.993 36.799 38.000 -0.347 0.000 1.046 46 I HN 0.771 nan 8.210 nan 0.000 0.413 47 T N 1.069 115.650 114.554 0.045 0.000 2.684 47 T HA -0.148 4.202 4.350 0.000 0.000 0.267 47 T C 1.933 176.608 174.700 -0.042 0.000 1.036 47 T CA 1.274 63.407 62.100 0.055 0.000 1.148 47 T CB -0.106 68.817 68.868 0.091 0.000 0.863 47 T HN 0.153 nan 8.240 nan 0.000 0.436 48 I N 1.962 122.481 120.570 -0.084 0.000 2.439 48 I HA -0.083 4.087 4.170 0.000 0.000 0.251 48 I C 2.775 178.636 176.117 -0.428 0.000 1.139 48 I CA 1.248 62.423 61.300 -0.209 0.000 1.438 48 I CB -1.248 36.650 38.000 -0.170 0.000 1.085 48 I HN 0.351 nan 8.210 nan 0.000 0.427 49 S N -0.240 115.299 115.700 -0.269 0.000 2.442 49 S HA -0.098 4.372 4.470 0.000 0.000 0.236 49 S C 1.888 176.411 174.600 -0.127 0.000 1.007 49 S CA 1.140 59.200 58.200 -0.235 0.000 0.965 49 S CB -0.491 62.741 63.200 0.055 0.000 0.773 49 S HN 0.308 nan 8.310 nan 0.000 0.504 50 S N 1.300 116.944 115.700 -0.093 0.000 2.603 50 S HA 0.088 4.558 4.470 0.000 0.000 0.229 50 S C 0.178 174.765 174.600 -0.021 0.000 0.972 50 S CA 0.287 58.474 58.200 -0.021 0.000 0.935 50 S CB -0.634 62.571 63.200 0.007 0.000 0.769 50 S HN 0.708 nan 8.310 nan 0.000 0.536 51 E N 0.032 120.176 120.200 -0.093 0.000 2.202 51 E HA -0.277 4.073 4.350 0.000 0.000 0.214 51 E C 1.006 177.606 176.600 -0.000 0.000 1.303 51 E CA 0.120 56.500 56.400 -0.033 0.000 0.714 51 E CB -1.945 27.798 29.700 0.072 0.000 1.130 51 E HN 0.631 nan 8.360 nan 0.000 0.356 52 G N -0.104 108.689 108.800 -0.012 0.000 2.257 52 G HA2 -0.433 3.528 3.960 0.000 0.000 0.267 52 G HA3 -0.433 3.528 3.960 0.000 0.000 0.267 52 G C 0.381 175.293 174.900 0.020 0.000 0.984 52 G CA 0.520 45.625 45.100 0.007 0.000 0.626 52 G HN 0.708 nan 8.290 nan 0.000 0.540 53 S N 0.121 115.836 115.700 0.026 0.000 2.481 53 S HA 0.467 4.937 4.470 0.000 0.000 0.276 53 S C 1.482 176.105 174.600 0.039 0.000 1.247 53 S CA 0.467 58.687 58.200 0.033 0.000 1.053 53 S CB 1.050 64.272 63.200 0.037 0.000 0.925 53 S HN 0.386 nan 8.310 nan 0.000 0.491 54 K N 3.628 124.050 120.400 0.037 0.000 2.155 54 K HA -0.022 4.298 4.320 0.000 0.000 0.203 54 K C 2.217 178.849 176.600 0.053 0.000 1.052 54 K CA 1.103 57.416 56.287 0.045 0.000 0.948 54 K CB -0.301 32.219 32.500 0.033 0.000 0.728 54 K HN 0.785 nan 8.250 nan 0.000 0.448 55 A N 1.289 124.136 122.820 0.044 0.000 1.908 55 A HA -0.164 4.156 4.320 0.000 0.000 0.218 55 A C 2.280 179.894 177.584 0.050 0.000 1.181 55 A CA 1.986 54.049 52.037 0.044 0.000 0.627 55 A CB -0.600 18.421 19.000 0.035 0.000 0.818 55 A HN 0.374 nan 8.150 nan 0.000 0.445 56 A N -1.084 121.764 122.820 0.047 0.000 1.855 56 A HA -0.191 4.129 4.320 0.000 0.000 0.215 56 A C 2.217 179.833 177.584 0.054 0.000 1.191 56 A CA 1.712 53.773 52.037 0.041 0.000 0.613 56 A CB -0.670 18.352 19.000 0.037 0.000 0.829 56 A HN 0.621 nan 8.150 nan 0.000 0.442 57 Q N -0.740 119.108 119.800 0.079 0.000 2.061 57 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 57 Q C 1.877 178.014 176.000 0.228 0.000 0.984 57 Q CA 1.779 57.670 55.803 0.146 0.000 0.846 57 Q CB -0.120 28.716 28.738 0.163 0.000 0.902 57 Q HN 0.638 nan 8.270 nan 0.000 0.421 58 E N -0.776 119.522 120.200 0.162 0.000 2.152 58 E HA -0.107 4.243 4.350 0.000 0.000 0.192 58 E C 1.851 178.538 176.600 0.146 0.000 0.983 58 E CA 0.956 57.453 56.400 0.163 0.000 0.818 58 E CB -0.209 29.550 29.700 0.098 0.000 0.758 58 E HN 0.539 nan 8.360 nan 0.000 0.467 59 G N 1.562 110.423 108.800 0.102 0.000 2.433 59 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 59 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 59 G C 1.773 176.737 174.900 0.106 0.000 1.186 59 G CA 1.335 46.488 45.100 0.087 0.000 0.779 59 G HN 0.377 nan 8.290 nan 0.000 0.543 60 A N 0.135 122.985 122.820 0.050 0.000 1.883 60 A HA -0.058 4.262 4.320 0.000 0.000 0.217 60 A C 2.246 179.832 177.584 0.002 0.000 1.186 60 A CA 1.721 53.745 52.037 -0.022 0.000 0.624 60 A CB -0.761 18.151 19.000 -0.147 0.000 0.822 60 A HN 0.453 nan 8.150 nan 0.000 0.444 61 Y N -0.680 119.673 120.300 0.088 0.000 2.145 61 Y HA -0.179 4.371 4.550 0.000 0.000 0.286 61 Y C 2.779 178.723 175.900 0.074 0.000 1.145 61 Y CA 1.834 59.977 58.100 0.072 0.000 1.148 61 Y CB -0.221 38.266 38.460 0.044 0.000 0.981 61 Y HN 0.190 nan 8.280 nan 0.000 0.507 62 R N -0.852 119.782 120.500 0.224 0.000 2.091 62 R HA -0.221 4.119 4.340 0.000 0.000 0.238 62 R C 2.156 178.525 176.300 0.115 0.000 1.136 62 R CA 1.927 58.113 56.100 0.144 0.000 0.959 62 R CB -0.692 29.684 30.300 0.127 0.000 0.856 62 R HN 0.318 nan 8.270 nan 0.000 0.437 63 F N 1.825 121.780 119.950 0.009 0.000 2.051 63 F HA -0.192 4.336 4.527 0.000 0.000 0.296 63 F C 2.141 177.926 175.800 -0.026 0.000 1.122 63 F CA 1.854 59.840 58.000 -0.023 0.000 1.201 63 F CB -0.314 38.656 39.000 -0.050 0.000 0.978 63 F HN -0.039 nan 8.300 nan 0.000 0.472 64 I N -0.101 120.544 120.570 0.125 0.000 2.916 64 I HA -0.139 4.031 4.170 0.000 0.000 0.267 64 I C 1.749 177.835 176.117 -0.052 0.000 1.263 64 I CA 1.371 62.672 61.300 0.001 0.000 1.471 64 I CB -0.700 37.347 38.000 0.077 0.000 1.089 64 I HN 0.274 nan 8.210 nan 0.000 0.468 65 R N 1.017 121.508 120.500 -0.015 0.000 2.468 65 R HA 0.209 4.549 4.340 0.000 0.000 0.280 65 R C 0.342 176.596 176.300 -0.076 0.000 0.963 65 R CA -0.408 55.678 56.100 -0.022 0.000 1.083 65 R CB -0.510 29.812 30.300 0.036 0.000 1.200 65 R HN 0.158 nan 8.270 nan 0.000 0.541 66 N N 3.283 121.887 118.700 -0.161 0.000 2.416 66 N HA 0.032 4.772 4.740 0.000 0.000 0.271 66 N C -1.622 173.781 175.510 -0.178 0.000 1.245 66 N CA -1.836 51.105 53.050 -0.183 0.000 0.940 66 N CB 1.382 39.689 38.487 -0.301 0.000 1.175 66 N HN 0.120 nan 8.380 nan 0.000 0.483 67 P HA -0.049 nan 4.420 nan 0.000 0.231 67 P C -0.089 177.154 177.300 -0.094 0.000 1.158 67 P CA 1.081 64.128 63.100 -0.089 0.000 0.763 67 P CB 0.243 31.910 31.700 -0.055 0.000 0.805 68 N N -1.131 117.502 118.700 -0.111 0.000 2.299 68 N HA 0.053 4.793 4.740 0.000 0.000 0.187 68 N C -0.204 175.229 175.510 -0.128 0.000 1.099 68 N CA -0.073 52.920 53.050 -0.095 0.000 0.867 68 N CB 0.241 38.687 38.487 -0.068 0.000 0.974 68 N HN -0.062 nan 8.380 nan 0.000 0.477 69 V N 1.016 120.804 119.914 -0.210 0.000 2.432 69 V HA 0.163 4.283 4.120 0.000 0.000 0.271 69 V C 0.225 176.201 176.094 -0.197 0.000 1.046 69 V CA -0.544 61.593 62.300 -0.271 0.000 0.945 69 V CB 1.217 32.681 31.823 -0.599 0.000 0.992 69 V HN 0.058 nan 8.190 nan 0.000 0.471 70 S N 4.221 119.843 115.700 -0.131 0.000 2.430 70 S HA 0.505 4.975 4.470 0.000 0.000 0.289 70 S C 1.251 175.784 174.600 -0.112 0.000 1.143 70 S CA -0.059 58.077 58.200 -0.106 0.000 1.067 70 S CB 1.309 64.469 63.200 -0.066 0.000 0.964 70 S HN 0.932 nan 8.310 nan 0.000 0.485 71 A N 4.876 127.600 122.820 -0.161 0.000 1.940 71 A HA -0.079 4.242 4.320 0.000 0.000 0.219 71 A C 2.117 179.611 177.584 -0.149 0.000 1.176 71 A CA 1.332 53.252 52.037 -0.196 0.000 0.631 71 A CB -0.633 18.144 19.000 -0.371 0.000 0.814 71 A HN 0.875 nan 8.150 nan 0.000 0.446 72 E N -0.171 119.944 120.200 -0.142 0.000 2.049 72 E HA -0.236 4.114 4.350 0.000 0.000 0.198 72 E C 2.376 178.973 176.600 -0.006 0.000 1.007 72 E CA 1.409 57.764 56.400 -0.075 0.000 0.809 72 E CB -0.402 29.268 29.700 -0.050 0.000 0.749 72 E HN 0.557 nan 8.360 nan 0.000 0.450 73 A N 1.097 123.910 122.820 -0.012 0.000 1.940 73 A HA -0.183 4.138 4.320 0.000 0.000 0.219 73 A C 2.246 179.856 177.584 0.042 0.000 1.176 73 A CA 1.291 53.336 52.037 0.013 0.000 0.631 73 A CB -0.608 18.390 19.000 -0.003 0.000 0.814 73 A HN 0.227 nan 8.150 nan 0.000 0.446 74 I N -1.223 119.373 120.570 0.042 0.000 2.202 74 I HA -0.241 3.929 4.170 0.000 0.000 0.242 74 I C 2.790 179.033 176.117 0.211 0.000 1.091 74 I CA 1.351 62.707 61.300 0.094 0.000 1.368 74 I CB -0.518 37.520 38.000 0.062 0.000 1.058 74 I HN 0.308 nan 8.210 nan 0.000 0.410 75 R N 0.987 121.625 120.500 0.229 0.000 2.073 75 R HA -0.201 4.139 4.340 0.000 0.000 0.234 75 R C 2.364 178.828 176.300 0.274 0.000 1.134 75 R CA 1.498 57.828 56.100 0.383 0.000 0.952 75 R CB -0.353 30.068 30.300 0.200 0.000 0.850 75 R HN 0.282 nan 8.270 nan 0.000 0.433 76 K N 0.782 121.268 120.400 0.142 0.000 2.032 76 K HA -0.177 4.143 4.320 0.000 0.000 0.209 76 K C 2.111 178.737 176.600 0.043 0.000 1.048 76 K CA 1.585 57.929 56.287 0.095 0.000 0.927 76 K CB -0.194 32.344 32.500 0.063 0.000 0.712 76 K HN 0.160 nan 8.250 nan 0.000 0.441 77 A N 0.772 123.609 122.820 0.028 0.000 1.869 77 A HA -0.178 4.143 4.320 0.000 0.000 0.218 77 A C 2.443 179.907 177.584 -0.201 0.000 1.203 77 A CA 2.321 54.334 52.037 -0.040 0.000 0.638 77 A CB -1.723 17.298 19.000 0.035 0.000 0.831 77 A HN 0.593 nan 8.150 nan 0.000 0.450 78 G N -0.929 107.630 108.800 -0.402 0.000 2.450 78 G HA2 -0.020 3.940 3.960 0.000 0.000 0.220 78 G HA3 -0.020 3.940 3.960 0.000 0.000 0.220 78 G C 1.704 176.424 174.900 -0.300 0.000 1.130 78 G CA 1.606 46.169 45.100 -0.896 0.000 0.760 78 G HN 0.916 nan 8.290 nan 0.000 0.557 79 A N 0.365 123.178 122.820 -0.013 0.000 1.902 79 A HA 0.015 4.335 4.320 0.000 0.000 0.217 79 A C 2.388 179.963 177.584 -0.014 0.000 1.181 79 A CA 2.001 54.074 52.037 0.061 0.000 0.623 79 A CB -0.353 18.717 19.000 0.118 0.000 0.818 79 A HN 0.278 nan 8.150 nan 0.000 0.443 80 M N -0.654 118.920 119.600 -0.044 0.000 2.106 80 M HA -0.205 4.275 4.480 0.000 0.000 0.259 80 M C 2.180 178.434 176.300 -0.076 0.000 1.068 80 M CA 2.108 57.378 55.300 -0.051 0.000 1.100 80 M CB -1.261 31.305 32.600 -0.058 0.000 1.351 80 M HN 0.627 nan 8.290 nan 0.000 0.404 81 Q N -0.354 119.365 119.800 -0.135 0.000 2.084 81 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 81 Q C 1.817 177.759 176.000 -0.096 0.000 0.978 81 Q CA 2.468 58.175 55.803 -0.160 0.000 0.844 81 Q CB -0.583 27.977 28.738 -0.295 0.000 0.898 81 Q HN 0.493 nan 8.270 nan 0.000 0.426 82 T N -0.144 114.369 114.554 -0.068 0.000 2.746 82 T HA -0.119 4.231 4.350 0.000 0.000 0.267 82 T C 1.763 176.462 174.700 -0.002 0.000 1.039 82 T CA 1.431 63.517 62.100 -0.023 0.000 1.142 82 T CB -0.388 68.476 68.868 -0.006 0.000 0.866 82 T HN 0.129 nan 8.240 nan 0.000 0.444 83 V N 1.653 121.562 119.914 -0.007 0.000 2.255 83 V HA -0.249 3.871 4.120 0.000 0.000 0.247 83 V C 2.470 178.566 176.094 0.003 0.000 1.051 83 V CA 2.095 64.398 62.300 0.004 0.000 1.018 83 V CB -0.615 31.205 31.823 -0.004 0.000 0.641 83 V HN 0.477 nan 8.190 nan 0.000 0.445 84 K N 0.083 120.471 120.400 -0.020 0.000 2.015 84 K HA -0.232 4.088 4.320 0.000 0.000 0.216 84 K C 2.088 178.678 176.600 -0.016 0.000 1.052 84 K CA 2.095 58.364 56.287 -0.029 0.000 0.937 84 K CB -0.395 32.074 32.500 -0.053 0.000 0.719 84 K HN 0.413 nan 8.250 nan 0.000 0.446 85 L N 0.393 121.618 121.223 0.004 0.000 2.079 85 L HA -0.162 4.178 4.340 0.000 0.000 0.210 85 L C 2.648 179.599 176.870 0.134 0.000 1.081 85 L CA 1.121 55.993 54.840 0.053 0.000 0.752 85 L CB -0.700 41.423 42.059 0.106 0.000 0.896 85 L HN 0.370 nan 8.230 nan 0.000 0.433 86 A N -0.435 122.475 122.820 0.150 0.000 2.024 86 A HA -0.263 4.057 4.320 0.000 0.000 0.220 86 A C 2.201 179.879 177.584 0.157 0.000 1.164 86 A CA 1.468 53.646 52.037 0.236 0.000 0.643 86 A CB -0.476 18.593 19.000 0.114 0.000 0.806 86 A HN 0.494 nan 8.150 nan 0.000 0.451 87 Q N -0.661 119.155 119.800 0.028 0.000 2.248 87 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 87 Q C 1.782 177.703 176.000 -0.132 0.000 0.984 87 Q CA 1.638 57.417 55.803 -0.040 0.000 0.875 87 Q CB -0.133 28.571 28.738 -0.057 0.000 0.910 87 Q HN 0.988 nan 8.270 nan 0.000 0.433 88 E N -0.763 119.256 120.200 -0.302 0.000 2.489 88 E HA -0.017 4.333 4.350 0.000 0.000 0.193 88 E C -0.544 175.586 176.600 -0.784 0.000 1.057 88 E CA -0.062 55.978 56.400 -0.599 0.000 0.866 88 E CB 0.295 29.579 29.700 -0.694 0.000 0.916 88 E HN 0.084 nan 8.360 nan 0.000 0.500 89 F N 0.079 120.002 119.950 -0.045 0.000 2.563 89 F HA 0.369 4.896 4.527 0.000 0.000 0.316 89 F C -1.717 174.055 175.800 -0.047 0.000 1.076 89 F CA -2.706 55.262 58.000 -0.053 0.000 0.921 89 F CB 1.913 40.875 39.000 -0.063 0.000 1.209 89 F HN -0.242 nan 8.300 nan 0.000 0.462 90 P HA -0.030 nan 4.420 nan 0.000 0.224 90 P C -0.377 176.952 177.300 0.048 0.000 1.157 90 P CA 0.964 64.100 63.100 0.061 0.000 0.799 90 P CB 0.855 32.572 31.700 0.030 0.000 0.809 91 E N -0.276 119.952 120.200 0.047 0.000 2.278 91 E HA 0.539 4.889 4.350 0.000 0.000 0.272 91 E C -1.422 175.159 176.600 -0.032 0.000 0.890 91 E CA -0.608 55.791 56.400 -0.000 0.000 0.770 91 E CB 1.349 31.030 29.700 -0.033 0.000 1.212 91 E HN -0.095 nan 8.360 nan 0.000 0.415 92 L N 3.897 125.107 121.223 -0.020 0.000 2.354 92 L HA 0.561 4.901 4.340 0.000 0.000 0.264 92 L C -0.833 176.024 176.870 -0.021 0.000 1.008 92 L CA -0.939 53.869 54.840 -0.052 0.000 0.819 92 L CB 1.716 43.759 42.059 -0.027 0.000 1.339 92 L HN 0.414 nan 8.230 nan 0.000 0.420 93 L N 2.071 123.276 121.223 -0.029 0.000 2.296 93 L HA 0.706 5.046 4.340 0.000 0.000 0.286 93 L C -0.060 176.816 176.870 0.010 0.000 1.023 93 L CA -0.626 54.227 54.840 0.022 0.000 0.812 93 L CB 1.743 43.839 42.059 0.062 0.000 1.223 93 L HN 0.690 nan 8.230 nan 0.000 0.421 94 A N 5.447 128.291 122.820 0.041 0.000 2.412 94 A HA 0.556 4.876 4.320 0.000 0.000 0.334 94 A C -0.081 177.527 177.584 0.039 0.000 1.419 94 A CA -0.600 51.455 52.037 0.030 0.000 0.930 94 A CB -0.014 19.018 19.000 0.052 0.000 1.149 94 A HN 0.501 nan 8.150 nan 0.000 0.515 95 I N 1.070 121.633 120.570 -0.013 0.000 2.634 95 I HA 0.345 4.515 4.170 0.000 0.000 0.284 95 I C 0.542 176.636 176.117 -0.038 0.000 1.124 95 I CA 0.236 61.520 61.300 -0.026 0.000 1.417 95 I CB 0.301 38.258 38.000 -0.071 0.000 1.396 95 I HN 0.776 nan 8.210 nan 0.000 0.571 96 E N 3.942 124.153 120.200 0.018 0.000 2.290 96 E HA 0.521 4.871 4.350 0.000 0.000 0.274 96 E C -1.859 174.758 176.600 0.028 0.000 0.889 96 E CA -0.388 56.002 56.400 -0.015 0.000 0.760 96 E CB 2.193 31.972 29.700 0.131 0.000 1.206 96 E HN 0.688 nan 8.360 nan 0.000 0.419 97 D N 1.265 121.539 120.400 -0.211 0.000 2.725 97 D HA 0.338 4.978 4.640 0.000 0.000 0.292 97 D C -1.583 174.667 176.300 -0.083 0.000 1.288 97 D CA -0.186 53.793 54.000 -0.035 0.000 0.784 97 D CB 2.204 43.090 40.800 0.143 0.000 1.308 97 D HN 0.298 nan 8.370 nan 0.000 0.429 98 T N 0.639 115.283 114.554 0.149 0.000 2.855 98 T HA 0.697 5.047 4.350 0.000 0.000 0.281 98 T C -0.413 174.316 174.700 0.048 0.000 1.007 98 T CA -0.371 61.846 62.100 0.195 0.000 1.009 98 T CB 1.740 70.766 68.868 0.264 0.000 0.983 98 T HN 0.312 nan 8.240 nan 0.000 0.455 99 T N 0.745 115.257 114.554 -0.069 0.000 2.716 99 T HA 0.748 5.098 4.350 0.000 0.000 0.286 99 T C -1.205 173.372 174.700 -0.205 0.000 1.052 99 T CA -0.602 61.318 62.100 -0.300 0.000 1.024 99 T CB 1.294 69.624 68.868 -0.895 0.000 1.349 99 T HN 0.725 nan 8.240 nan 0.000 0.525 100 S N 0.723 116.177 115.700 -0.410 0.000 2.568 100 S HA 0.788 5.259 4.470 0.000 0.000 0.293 100 S C -1.321 172.893 174.600 -0.643 0.000 1.089 100 S CA -0.893 56.887 58.200 -0.700 0.000 0.945 100 S CB 1.128 63.722 63.200 -1.009 0.000 1.077 100 S HN 0.615 nan 8.310 nan 0.000 0.485 101 L N 2.189 123.041 121.223 -0.619 0.000 2.318 101 L HA 0.591 4.931 4.340 0.000 0.000 0.277 101 L C -0.070 176.561 176.870 -0.399 0.000 1.008 101 L CA -0.442 54.103 54.840 -0.490 0.000 0.846 101 L CB 1.714 43.604 42.059 -0.282 0.000 1.220 101 L HN 0.800 nan 8.230 nan 0.000 0.423 102 S N 2.953 118.272 115.700 -0.635 0.000 2.437 102 S HA 0.708 5.179 4.470 0.000 0.000 0.305 102 S C -1.079 173.000 174.600 -0.870 0.000 1.109 102 S CA -0.253 57.602 58.200 -0.575 0.000 1.099 102 S CB 0.479 63.412 63.200 -0.445 0.000 1.004 102 S HN 0.342 nan 8.310 nan 0.000 0.475 103 Y N 2.587 122.796 120.300 -0.152 0.000 2.545 103 Y HA 0.566 5.116 4.550 0.000 0.000 0.348 103 Y C 0.949 176.796 175.900 -0.089 0.000 1.002 103 Y CA -0.993 57.072 58.100 -0.059 0.000 1.039 103 Y CB 1.940 40.384 38.460 -0.027 0.000 1.271 103 Y HN 0.617 nan 8.280 nan 0.000 0.467 104 R N 0.034 120.626 120.500 0.152 0.000 2.549 104 R HA 0.117 4.457 4.340 0.000 0.000 0.361 104 R C -0.073 176.276 176.300 0.083 0.000 0.969 104 R CA -0.314 55.818 56.100 0.054 0.000 1.158 104 R CB 0.307 30.623 30.300 0.027 0.000 1.456 104 R HN 0.672 nan 8.270 nan 0.000 0.540 105 H N -0.053 119.043 119.070 0.044 0.000 2.437 105 H HA 0.154 4.710 4.556 0.000 0.000 0.338 105 H C 0.784 176.109 175.328 -0.005 0.000 1.495 105 H CA -0.552 55.508 56.048 0.020 0.000 1.453 105 H CB 0.592 30.374 29.762 0.033 0.000 1.707 105 H HN -0.213 nan 8.280 nan 0.000 0.655 106 Q N 0.094 119.867 119.800 -0.045 0.000 2.096 106 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 106 Q C 2.154 178.027 176.000 -0.212 0.000 0.993 106 Q CA 2.243 57.984 55.803 -0.102 0.000 0.862 106 Q CB -0.568 28.153 28.738 -0.028 0.000 0.915 106 Q HN 0.563 nan 8.270 nan 0.000 0.416 107 V N 1.174 120.874 119.914 -0.356 0.000 2.546 107 V HA -0.276 3.844 4.120 0.000 0.000 0.254 107 V C 2.286 178.172 176.094 -0.348 0.000 1.076 107 V CA 2.026 64.121 62.300 -0.341 0.000 1.087 107 V CB -0.919 30.691 31.823 -0.355 0.000 0.674 107 V HN 0.480 nan 8.190 nan 0.000 0.470 108 A N -0.099 122.494 122.820 -0.379 0.000 1.986 108 A HA -0.299 4.021 4.320 0.000 0.000 0.220 108 A C 1.946 179.400 177.584 -0.217 0.000 1.171 108 A CA 2.112 53.988 52.037 -0.269 0.000 0.640 108 A CB -0.561 18.337 19.000 -0.171 0.000 0.811 108 A HN 0.767 nan 8.150 nan 0.000 0.451 109 E N -0.026 120.066 120.200 -0.179 0.000 2.118 109 E HA -0.222 4.128 4.350 0.000 0.000 0.195 109 E C 1.495 178.011 176.600 -0.140 0.000 0.992 109 E CA 1.418 57.738 56.400 -0.133 0.000 0.804 109 E CB -0.263 29.378 29.700 -0.099 0.000 0.741 109 E HN 0.781 nan 8.360 nan 0.000 0.458 110 E N 0.473 120.572 120.200 -0.167 0.000 2.502 110 E HA 0.063 4.413 4.350 0.000 0.000 0.194 110 E C 0.514 176.981 176.600 -0.221 0.000 1.062 110 E CA -0.083 56.224 56.400 -0.156 0.000 0.867 110 E CB 0.177 29.797 29.700 -0.133 0.000 0.888 110 E HN 0.208 nan 8.360 nan 0.000 0.510 111 L N -0.483 120.566 121.223 -0.291 0.000 2.635 111 L HA 0.440 4.780 4.340 0.000 0.000 0.250 111 L C 1.014 177.703 176.870 -0.302 0.000 1.117 111 L CA -0.979 53.606 54.840 -0.426 0.000 0.834 111 L CB 0.321 42.008 42.059 -0.620 0.000 1.544 111 L HN -0.049 nan 8.230 nan 0.000 0.511 112 G N -0.465 108.122 108.800 -0.356 0.000 2.502 112 G HA2 0.323 4.283 3.960 0.000 0.000 0.305 112 G HA3 0.323 4.283 3.960 0.000 0.000 0.305 112 G C -0.978 173.826 174.900 -0.160 0.000 1.190 112 G CA -0.500 44.480 45.100 -0.199 0.000 0.933 112 G HN 0.485 nan 8.290 nan 0.000 0.503 113 K N -0.174 120.210 120.400 -0.028 0.000 2.270 113 K HA 0.394 4.714 4.320 0.000 0.000 0.276 113 K C 0.365 177.016 176.600 0.085 0.000 1.023 113 K CA -0.297 56.003 56.287 0.022 0.000 0.955 113 K CB 0.604 33.154 32.500 0.084 0.000 0.975 113 K HN 0.372 nan 8.250 nan 0.000 0.471 114 L N 2.018 123.253 121.223 0.019 0.000 2.663 114 L HA 0.309 4.649 4.340 0.000 0.000 0.218 114 L C 1.232 178.214 176.870 0.187 0.000 1.043 114 L CA 0.121 54.993 54.840 0.054 0.000 0.876 114 L CB 0.331 42.194 42.059 -0.327 0.000 1.263 114 L HN 0.832 nan 8.230 nan 0.000 0.486 115 G N -0.860 107.984 108.800 0.073 0.000 3.306 115 G HA2 0.299 4.259 3.960 0.000 0.000 0.202 115 G HA3 0.299 4.259 3.960 0.000 0.000 0.202 115 G C -0.313 174.624 174.900 0.062 0.000 1.673 115 G CA -0.047 45.099 45.100 0.076 0.000 0.776 115 G HN -0.023 nan 8.290 nan 0.000 0.740 116 S N -0.469 115.251 115.700 0.033 0.000 2.632 116 S HA 0.193 4.663 4.470 0.000 0.000 0.267 116 S C 1.497 176.107 174.600 0.017 0.000 1.276 116 S CA -0.463 57.753 58.200 0.026 0.000 0.998 116 S CB 1.356 64.567 63.200 0.018 0.000 0.953 116 S HN 0.411 nan 8.310 nan 0.000 0.547 117 I N 1.261 121.841 120.570 0.017 0.000 2.700 117 I HA -0.171 3.999 4.170 0.000 0.000 0.261 117 I C 1.371 177.487 176.117 -0.002 0.000 1.219 117 I CA 1.475 62.781 61.300 0.010 0.000 1.463 117 I CB 0.065 38.072 38.000 0.013 0.000 1.092 117 I HN 0.629 nan 8.210 nan 0.000 0.452 118 Q N -0.062 119.736 119.800 -0.003 0.000 2.219 118 Q HA 0.136 4.476 4.340 0.000 0.000 0.209 118 Q C -0.367 175.624 176.000 -0.015 0.000 0.854 118 Q CA -0.175 55.622 55.803 -0.009 0.000 0.960 118 Q CB 0.550 29.285 28.738 -0.006 0.000 1.116 118 Q HN 0.375 nan 8.270 nan 0.000 0.500 119 D N 0.382 120.772 120.400 -0.016 0.000 2.383 119 D HA 0.103 4.743 4.640 0.000 0.000 0.252 119 D C 1.132 177.410 176.300 -0.038 0.000 1.166 119 D CA 0.289 54.274 54.000 -0.024 0.000 0.879 119 D CB 1.071 41.857 40.800 -0.023 0.000 1.164 119 D HN 0.178 nan 8.370 nan 0.000 0.462 120 K N 1.250 121.627 120.400 -0.038 0.000 2.217 120 K HA -0.010 4.310 4.320 0.000 0.000 0.202 120 K C 1.092 177.656 176.600 -0.060 0.000 1.051 120 K CA 0.701 56.962 56.287 -0.044 0.000 0.952 120 K CB -0.102 32.379 32.500 -0.032 0.000 0.736 120 K HN 0.396 nan 8.250 nan 0.000 0.453 121 S N 0.611 116.268 115.700 -0.071 0.000 2.499 121 S HA 0.565 5.035 4.470 0.000 0.000 0.275 121 S C -0.187 174.335 174.600 -0.130 0.000 1.257 121 S CA -0.548 57.591 58.200 -0.101 0.000 1.050 121 S CB 0.625 63.757 63.200 -0.114 0.000 0.937 121 S HN 0.555 nan 8.310 nan 0.000 0.490 122 R N 0.742 121.148 120.500 -0.157 0.000 2.795 122 R HA 0.811 5.152 4.340 0.000 0.000 0.268 122 R C 0.163 176.310 176.300 -0.254 0.000 1.041 122 R CA -0.787 55.186 56.100 -0.212 0.000 0.927 122 R CB 1.839 32.025 30.300 -0.190 0.000 1.235 122 R HN 0.794 nan 8.270 nan 0.000 0.463 123 G N -0.208 108.363 108.800 -0.383 0.000 2.534 123 G HA2 0.100 4.060 3.960 0.000 0.000 0.142 123 G HA3 0.100 4.060 3.960 0.000 0.000 0.142 123 G C -1.752 172.762 174.900 -0.643 0.000 1.178 123 G CA -0.772 44.045 45.100 -0.472 0.000 1.037 123 G HN 0.305 nan 8.290 nan 0.000 0.474 124 W N -0.500 120.552 121.300 -0.413 0.000 2.655 124 W HA 0.689 5.349 4.660 0.000 0.000 0.358 124 W C -1.072 174.865 176.519 -0.970 0.000 1.100 124 W CA -0.774 56.253 57.345 -0.531 0.000 1.195 124 W CB 1.725 30.985 29.460 -0.334 0.000 1.403 124 W HN 0.480 nan 8.180 nan 0.000 0.589 125 W N 0.655 121.596 121.300 -0.600 0.000 2.606 125 W HA 0.512 5.173 4.660 0.000 0.000 0.332 125 W C -0.805 175.134 176.519 -0.968 0.000 1.052 125 W CA -0.644 56.082 57.345 -1.032 0.000 1.223 125 W CB 1.641 29.906 29.460 -1.991 0.000 1.383 125 W HN -0.279 nan 8.180 nan 0.000 0.524 126 V N 2.668 122.357 119.914 -0.376 0.000 2.569 126 V HA 0.149 4.269 4.120 0.000 0.000 0.301 126 V C -1.134 175.019 176.094 0.098 0.000 1.044 126 V CA -0.907 61.264 62.300 -0.215 0.000 0.874 126 V CB 1.347 32.906 31.823 -0.440 0.000 1.002 126 V HN 0.474 nan 8.190 nan 0.000 0.424 127 H N 2.629 121.812 119.070 0.187 0.000 2.488 127 H HA 0.750 5.306 4.556 0.000 0.000 0.322 127 H C -0.221 175.138 175.328 0.052 0.000 1.078 127 H CA 0.152 56.278 56.048 0.130 0.000 1.260 127 H CB 1.439 31.300 29.762 0.165 0.000 1.425 127 H HN 0.688 nan 8.280 nan 0.000 0.471 128 S N 3.285 118.831 115.700 -0.257 0.000 2.566 128 S HA 0.533 5.004 4.470 0.000 0.000 0.298 128 S C -1.026 173.435 174.600 -0.230 0.000 1.083 128 S CA -0.872 57.207 58.200 -0.202 0.000 0.978 128 S CB 1.949 65.058 63.200 -0.153 0.000 1.073 128 S HN 0.414 nan 8.310 nan 0.000 0.491 129 V N 2.745 122.580 119.914 -0.132 0.000 2.378 129 V HA 0.481 4.601 4.120 0.000 0.000 0.288 129 V C -0.997 174.986 176.094 -0.186 0.000 1.016 129 V CA -0.596 61.648 62.300 -0.094 0.000 0.840 129 V CB 1.241 33.090 31.823 0.044 0.000 0.994 129 V HN 0.683 nan 8.190 nan 0.000 0.431 130 L N 6.277 127.361 121.223 -0.232 0.000 2.305 130 L HA 0.575 4.915 4.340 0.000 0.000 0.284 130 L C -0.640 176.123 176.870 -0.178 0.000 1.013 130 L CA 0.002 54.661 54.840 -0.301 0.000 0.819 130 L CB 1.314 43.120 42.059 -0.422 0.000 1.227 130 L HN 0.507 nan 8.230 nan 0.000 0.417 131 L N 6.068 127.198 121.223 -0.154 0.000 2.312 131 L HA 0.534 4.874 4.340 0.000 0.000 0.281 131 L C -0.753 176.037 176.870 -0.134 0.000 1.070 131 L CA -0.575 54.199 54.840 -0.110 0.000 0.805 131 L CB 1.385 43.393 42.059 -0.084 0.000 1.174 131 L HN 0.621 nan 8.230 nan 0.000 0.434 132 L N 2.029 123.174 121.223 -0.129 0.000 2.371 132 L HA 0.467 4.807 4.340 0.000 0.000 0.262 132 L C -0.667 176.038 176.870 -0.275 0.000 1.006 132 L CA -1.117 53.620 54.840 -0.172 0.000 0.818 132 L CB 2.086 44.101 42.059 -0.073 0.000 1.354 132 L HN 0.510 nan 8.230 nan 0.000 0.415 133 E N 0.559 120.478 120.200 -0.469 0.000 2.259 133 E HA 0.435 4.785 4.350 0.000 0.000 0.281 133 E C 0.270 176.600 176.600 -0.450 0.000 1.027 133 E CA -0.417 55.583 56.400 -0.666 0.000 0.838 133 E CB 1.700 30.510 29.700 -1.484 0.000 1.066 133 E HN 0.624 nan 8.360 nan 0.000 0.401 134 A N 3.180 125.781 122.820 -0.364 0.000 2.238 134 A HA 0.012 4.332 4.320 0.000 0.000 0.208 134 A C 1.382 178.515 177.584 -0.751 0.000 1.177 134 A CA 0.706 52.484 52.037 -0.432 0.000 0.804 134 A CB -0.446 18.447 19.000 -0.179 0.000 0.823 134 A HN 0.669 nan 8.150 nan 0.000 0.482 135 T N -0.375 113.811 114.554 -0.613 0.000 2.904 135 T HA -0.022 4.328 4.350 0.000 0.000 0.243 135 T C 1.754 176.063 174.700 -0.651 0.000 1.024 135 T CA 1.774 63.570 62.100 -0.507 0.000 1.158 135 T CB -0.137 68.601 68.868 -0.216 0.000 0.867 135 T HN 0.608 nan 8.240 nan 0.000 0.429 136 T N -0.411 113.839 114.554 -0.507 0.000 3.085 136 T HA 0.338 4.688 4.350 0.000 0.000 0.264 136 T C 0.461 175.038 174.700 -0.206 0.000 1.019 136 T CA -0.465 61.445 62.100 -0.316 0.000 0.910 136 T CB -0.698 68.105 68.868 -0.109 0.000 1.059 136 T HN 0.324 nan 8.240 nan 0.000 0.542 137 F N 0.905 120.725 119.950 -0.216 0.000 3.093 137 F HA -0.220 4.307 4.527 0.000 0.000 0.287 137 F C 0.727 176.423 175.800 -0.174 0.000 0.882 137 F CA -0.248 57.592 58.000 -0.266 0.000 1.063 137 F CB -1.994 36.752 39.000 -0.423 0.000 1.097 137 F HN 0.182 nan 8.300 nan 0.000 0.604 138 R N -0.275 120.176 120.500 -0.082 0.000 2.560 138 R HA 0.465 4.806 4.340 0.000 0.000 0.270 138 R C 0.493 176.722 176.300 -0.117 0.000 1.074 138 R CA -0.272 55.786 56.100 -0.071 0.000 1.140 138 R CB 0.616 30.857 30.300 -0.098 0.000 1.073 138 R HN -0.027 nan 8.270 nan 0.000 0.527 139 T N 1.456 115.958 114.554 -0.087 0.000 2.779 139 T HA 0.069 4.419 4.350 0.000 0.000 0.296 139 T C 1.204 175.832 174.700 -0.120 0.000 0.938 139 T CA -0.403 61.633 62.100 -0.107 0.000 1.119 139 T CB 1.032 69.844 68.868 -0.092 0.000 0.891 139 T HN 0.277 nan 8.240 nan 0.000 0.526 140 V N 2.625 122.452 119.914 -0.145 0.000 2.426 140 V HA 0.434 4.554 4.120 0.000 0.000 0.242 140 V C 1.380 177.439 176.094 -0.058 0.000 1.036 140 V CA 1.312 63.550 62.300 -0.103 0.000 1.044 140 V CB -0.650 31.098 31.823 -0.126 0.000 0.688 140 V HN 1.125 nan 8.190 nan 0.000 0.462 141 G N -1.050 107.694 108.800 -0.093 0.000 2.337 141 G HA2 0.280 4.241 3.960 0.000 0.000 0.298 141 G HA3 0.280 4.241 3.960 0.000 0.000 0.298 141 G C -1.634 173.178 174.900 -0.146 0.000 1.335 141 G CA -0.982 44.067 45.100 -0.084 0.000 0.875 141 G HN 0.099 nan 8.290 nan 0.000 0.579 142 L N 0.397 121.535 121.223 -0.142 0.000 2.380 142 L HA 0.432 4.772 4.340 0.000 0.000 0.273 142 L C 1.343 178.186 176.870 -0.046 0.000 1.138 142 L CA -0.491 54.222 54.840 -0.211 0.000 0.832 142 L CB 1.335 43.177 42.059 -0.361 0.000 1.124 142 L HN 0.540 nan 8.230 nan 0.000 0.454 143 L N 2.362 123.556 121.223 -0.048 0.000 2.577 143 L HA 0.300 4.640 4.340 0.000 0.000 0.225 143 L C -0.075 176.877 176.870 0.137 0.000 1.053 143 L CA 0.612 55.475 54.840 0.039 0.000 0.866 143 L CB 0.214 42.286 42.059 0.022 0.000 1.132 143 L HN 0.755 nan 8.230 nan 0.000 0.486 144 H N -0.707 118.345 119.070 -0.030 0.000 3.068 144 H HA 0.596 5.152 4.556 0.000 0.000 0.342 144 H C -1.702 173.638 175.328 0.021 0.000 1.284 144 H CA -0.621 55.441 56.048 0.024 0.000 1.181 144 H CB 0.981 30.770 29.762 0.046 0.000 1.898 144 H HN 0.117 nan 8.280 nan 0.000 0.540 145 Q N 2.109 121.530 119.800 -0.632 0.000 2.284 145 Q HA 0.228 4.568 4.340 0.000 0.000 0.269 145 Q C -1.481 174.279 176.000 -0.400 0.000 1.026 145 Q CA -0.820 54.726 55.803 -0.430 0.000 0.831 145 Q CB 2.926 31.706 28.738 0.070 0.000 1.322 145 Q HN 0.640 nan 8.270 nan 0.000 0.419 146 E N 2.771 122.913 120.200 -0.098 0.000 2.155 146 E HA 0.275 4.625 4.350 0.000 0.000 0.264 146 E C -1.413 175.537 176.600 0.584 0.000 0.886 146 E CA -0.516 56.060 56.400 0.293 0.000 0.752 146 E CB 0.927 30.860 29.700 0.388 0.000 1.133 146 E HN 0.390 nan 8.360 nan 0.000 0.414 147 W N 4.715 126.165 121.300 0.250 0.000 2.449 147 W HA 0.491 5.152 4.660 0.000 0.000 0.331 147 W C -0.451 176.379 176.519 0.517 0.000 1.119 147 W CA -0.371 57.124 57.345 0.249 0.000 1.240 147 W CB 0.647 30.096 29.460 -0.018 0.000 1.251 147 W HN 0.435 nan 8.180 nan 0.000 0.576 148 W N 2.154 123.795 121.300 0.569 0.000 3.153 148 W HA 0.694 5.354 4.660 0.000 0.000 0.316 148 W C -2.027 174.781 176.519 0.483 0.000 1.255 148 W CA -1.621 56.017 57.345 0.489 0.000 1.192 148 W CB 0.604 30.250 29.460 0.310 0.000 1.400 148 W HN 0.165 nan 8.180 nan 0.000 0.568 149 M N 3.933 123.821 119.600 0.479 0.000 2.227 149 M HA 0.411 4.892 4.480 0.000 0.000 0.335 149 M C 0.022 176.541 176.300 0.364 0.000 1.053 149 M CA -0.900 54.517 55.300 0.195 0.000 0.973 149 M CB 1.895 34.491 32.600 -0.007 0.000 1.623 149 M HN 0.573 nan 8.290 nan 0.000 0.434 150 R N 4.774 125.484 120.500 0.351 0.000 2.267 150 R HA 0.368 4.708 4.340 0.000 0.000 0.319 150 R C -2.442 173.982 176.300 0.207 0.000 1.067 150 R CA -1.326 55.011 56.100 0.394 0.000 0.936 150 R CB 0.579 31.188 30.300 0.514 0.000 1.006 150 R HN 0.299 nan 8.270 nan 0.000 0.452 151 P HA -0.020 nan 4.420 nan 0.000 0.269 151 P C -0.396 176.953 177.300 0.082 0.000 1.209 151 P CA -0.041 63.118 63.100 0.099 0.000 0.776 151 P CB 0.730 32.480 31.700 0.084 0.000 0.876 152 D N 0.102 120.533 120.400 0.051 0.000 2.144 152 D HA -0.145 4.495 4.640 0.000 0.000 0.199 152 D C 0.244 176.570 176.300 0.042 0.000 0.984 152 D CA 1.624 55.649 54.000 0.041 0.000 0.834 152 D CB 0.061 40.874 40.800 0.021 0.000 0.955 152 D HN 0.450 nan 8.370 nan 0.000 0.465 153 D N -0.022 120.401 120.400 0.039 0.000 2.392 153 D HA 0.108 4.749 4.640 0.000 0.000 0.228 153 D C -1.741 174.583 176.300 0.039 0.000 1.074 153 D CA -2.467 51.553 54.000 0.034 0.000 0.838 153 D CB 1.949 42.764 40.800 0.025 0.000 1.067 153 D HN -0.199 nan 8.370 nan 0.000 0.511 154 P HA -0.153 nan 4.420 nan 0.000 0.217 154 P C 0.935 178.251 177.300 0.027 0.000 1.148 154 P CA 1.022 64.143 63.100 0.036 0.000 0.828 154 P CB 0.112 31.829 31.700 0.029 0.000 0.783 155 A N -0.453 122.380 122.820 0.022 0.000 2.216 155 A HA -0.132 4.188 4.320 0.000 0.000 0.214 155 A C 1.452 179.047 177.584 0.020 0.000 1.160 155 A CA 1.374 53.422 52.037 0.017 0.000 0.725 155 A CB -1.079 17.929 19.000 0.014 0.000 0.784 155 A HN 0.071 nan 8.150 nan 0.000 0.472 156 D N -0.035 120.382 120.400 0.027 0.000 2.340 156 D HA 0.290 4.930 4.640 0.000 0.000 0.220 156 D C 0.598 176.921 176.300 0.037 0.000 1.039 156 D CA 0.723 54.742 54.000 0.032 0.000 0.866 156 D CB 0.094 40.915 40.800 0.035 0.000 0.913 156 D HN 0.408 nan 8.370 nan 0.000 0.523 157 A N 0.131 122.971 122.820 0.033 0.000 2.301 157 A HA 0.496 4.816 4.320 0.000 0.000 0.298 157 A C 1.277 178.867 177.584 0.009 0.000 1.185 157 A CA 0.148 52.202 52.037 0.028 0.000 0.830 157 A CB 0.483 19.495 19.000 0.021 0.000 1.112 157 A HN 0.174 nan 8.150 nan 0.000 0.508 158 D N 1.549 121.953 120.400 0.006 0.000 2.123 158 D HA 0.136 4.776 4.640 0.000 0.000 0.200 158 D C 0.548 176.835 176.300 -0.020 0.000 0.976 158 D CA 1.494 55.493 54.000 -0.002 0.000 0.831 158 D CB 0.011 40.814 40.800 0.006 0.000 0.974 158 D HN 0.562 nan 8.370 nan 0.000 0.469 159 E N -0.180 119.992 120.200 -0.047 0.000 2.266 159 E HA 0.390 4.740 4.350 0.000 0.000 0.268 159 E C -0.725 175.812 176.600 -0.105 0.000 0.879 159 E CA -0.823 55.533 56.400 -0.073 0.000 0.762 159 E CB 1.783 31.425 29.700 -0.098 0.000 1.199 159 E HN 0.036 nan 8.360 nan 0.000 0.422 160 K N 1.841 122.188 120.400 -0.089 0.000 2.440 160 K HA -0.017 4.303 4.320 0.000 0.000 0.270 160 K C 0.955 177.441 176.600 -0.191 0.000 0.980 160 K CA 0.294 56.521 56.287 -0.100 0.000 0.953 160 K CB 0.351 32.816 32.500 -0.059 0.000 0.925 160 K HN 0.578 nan 8.250 nan 0.000 0.497 161 E N 0.641 120.715 120.200 -0.210 0.000 2.106 161 E HA -0.163 4.187 4.350 0.000 0.000 0.192 161 E C 1.599 177.992 176.600 -0.344 0.000 0.984 161 E CA 1.376 57.557 56.400 -0.366 0.000 0.806 161 E CB 0.062 29.616 29.700 -0.243 0.000 0.750 161 E HN 0.680 nan 8.360 nan 0.000 0.458 162 S N 0.223 115.831 115.700 -0.152 0.000 2.462 162 S HA -0.115 4.355 4.470 0.000 0.000 0.243 162 S C 1.890 176.491 174.600 0.002 0.000 1.003 162 S CA 1.074 59.267 58.200 -0.013 0.000 0.970 162 S CB -0.393 62.845 63.200 0.063 0.000 0.762 162 S HN 0.274 nan 8.310 nan 0.000 0.510 163 G N 1.963 110.695 108.800 -0.112 0.000 2.956 163 G HA2 0.030 3.990 3.960 0.000 0.000 0.207 163 G HA3 0.030 3.990 3.960 0.000 0.000 0.207 163 G C 1.341 176.148 174.900 -0.155 0.000 1.162 163 G CA 0.329 45.386 45.100 -0.073 0.000 0.796 163 G HN 0.787 nan 8.290 nan 0.000 0.527 164 K N -0.298 119.872 120.400 -0.382 0.000 2.025 164 K HA -0.138 4.182 4.320 0.000 0.000 0.207 164 K C 1.943 178.320 176.600 -0.372 0.000 1.049 164 K CA 0.922 56.877 56.287 -0.553 0.000 0.933 164 K CB -0.519 31.291 32.500 -1.150 0.000 0.714 164 K HN 0.416 nan 8.250 nan 0.000 0.438 165 W N 1.888 122.993 121.300 -0.324 0.000 2.325 165 W HA -0.115 4.545 4.660 0.000 0.000 0.299 165 W C 2.112 178.656 176.519 0.041 0.000 1.215 165 W CA 0.517 57.746 57.345 -0.194 0.000 1.244 165 W CB -0.519 28.604 29.460 -0.561 0.000 1.140 165 W HN -0.027 nan 8.180 nan 0.000 0.523 166 L N 0.062 121.456 121.223 0.285 0.000 2.156 166 L HA -0.041 4.299 4.340 0.000 0.000 0.208 166 L C 2.644 179.567 176.870 0.089 0.000 1.095 166 L CA 1.366 56.340 54.840 0.223 0.000 0.770 166 L CB -1.391 40.764 42.059 0.160 0.000 0.914 166 L HN -0.007 nan 8.230 nan 0.000 0.439 167 A N 0.265 123.107 122.820 0.037 0.000 1.902 167 A HA -0.160 4.160 4.320 0.000 0.000 0.217 167 A C 2.582 180.128 177.584 -0.063 0.000 1.181 167 A CA 1.766 53.801 52.037 -0.003 0.000 0.623 167 A CB -0.845 18.154 19.000 -0.002 0.000 0.818 167 A HN 0.367 nan 8.150 nan 0.000 0.443 168 A N 0.006 122.830 122.820 0.007 0.000 1.865 168 A HA 0.084 4.404 4.320 0.000 0.000 0.217 168 A C 2.554 180.063 177.584 -0.125 0.000 1.191 168 A CA 2.459 54.434 52.037 -0.103 0.000 0.623 168 A CB -1.192 17.964 19.000 0.261 0.000 0.826 168 A HN 1.136 nan 8.150 nan 0.000 0.444 169 A N -0.276 122.566 122.820 0.036 0.000 1.908 169 A HA 0.121 4.441 4.320 0.000 0.000 0.218 169 A C 2.526 180.052 177.584 -0.098 0.000 1.181 169 A CA 2.332 54.371 52.037 0.005 0.000 0.627 169 A CB -1.093 17.932 19.000 0.041 0.000 0.818 169 A HN 1.160 nan 8.150 nan 0.000 0.445 170 A N -1.270 121.485 122.820 -0.108 0.000 1.933 170 A HA -0.088 4.232 4.320 0.000 0.000 0.218 170 A C 2.282 179.798 177.584 -0.113 0.000 1.175 170 A CA 2.280 54.245 52.037 -0.120 0.000 0.628 170 A CB -1.157 17.794 19.000 -0.082 0.000 0.814 170 A HN 0.429 nan 8.150 nan 0.000 0.444 171 T N -0.274 114.173 114.554 -0.178 0.000 2.904 171 T HA -0.057 4.293 4.350 0.000 0.000 0.267 171 T C 2.256 176.885 174.700 -0.119 0.000 1.059 171 T CA 1.388 63.381 62.100 -0.179 0.000 1.137 171 T CB -0.207 68.444 68.868 -0.362 0.000 0.879 171 T HN 0.488 nan 8.240 nan 0.000 0.467 172 S N 1.240 116.866 115.700 -0.123 0.000 2.353 172 S HA -0.095 4.375 4.470 0.000 0.000 0.222 172 S C 2.172 176.757 174.600 -0.025 0.000 1.035 172 S CA 1.056 59.228 58.200 -0.046 0.000 1.025 172 S CB -0.209 62.980 63.200 -0.018 0.000 0.902 172 S HN 0.433 nan 8.310 nan 0.000 0.440 173 R N 0.362 120.838 120.500 -0.041 0.000 2.094 173 R HA -0.136 4.204 4.340 0.000 0.000 0.239 173 R C 2.358 178.651 176.300 -0.012 0.000 1.137 173 R CA 1.566 57.650 56.100 -0.027 0.000 0.943 173 R CB -0.768 29.497 30.300 -0.059 0.000 0.850 173 R HN 0.261 nan 8.270 nan 0.000 0.433 174 L N 1.323 122.534 121.223 -0.021 0.000 2.013 174 L HA -0.241 4.099 4.340 0.000 0.000 0.212 174 L C 2.191 179.062 176.870 0.002 0.000 1.073 174 L CA 1.849 56.686 54.840 -0.005 0.000 0.753 174 L CB -0.288 41.767 42.059 -0.007 0.000 0.890 174 L HN 0.090 nan 8.230 nan 0.000 0.432 175 R N -1.810 118.691 120.500 0.001 0.000 2.062 175 R HA -0.048 4.292 4.340 0.000 0.000 0.229 175 R C 2.120 178.426 176.300 0.010 0.000 1.128 175 R CA 1.417 57.523 56.100 0.010 0.000 0.960 175 R CB -0.389 29.924 30.300 0.022 0.000 0.855 175 R HN 0.327 nan 8.270 nan 0.000 0.432 176 M N 0.137 119.742 119.600 0.009 0.000 2.254 176 M HA 0.044 4.524 4.480 0.000 0.000 0.265 176 M C 1.459 177.766 176.300 0.012 0.000 1.066 176 M CA 1.361 56.669 55.300 0.013 0.000 1.123 176 M CB -0.973 31.637 32.600 0.017 0.000 1.388 176 M HN 0.423 nan 8.290 nan 0.000 0.425 177 G N 0.936 109.743 108.800 0.011 0.000 2.527 177 G HA2 -0.367 3.593 3.960 0.000 0.000 0.268 177 G HA3 -0.367 3.593 3.960 0.000 0.000 0.268 177 G C 0.777 175.687 174.900 0.016 0.000 1.175 177 G CA 1.316 46.423 45.100 0.012 0.000 0.962 177 G HN 0.475 nan 8.290 nan 0.000 0.560 178 S N 0.052 115.760 115.700 0.013 0.000 2.440 178 S HA -0.040 4.431 4.470 0.000 0.000 0.238 178 S C 2.455 177.064 174.600 0.015 0.000 1.010 178 S CA 2.307 60.515 58.200 0.014 0.000 0.972 178 S CB -0.295 62.910 63.200 0.008 0.000 0.774 178 S HN 0.570 nan 8.310 nan 0.000 0.501 179 M N 0.082 119.691 119.600 0.015 0.000 2.476 179 M HA 0.054 4.534 4.480 0.000 0.000 0.262 179 M C 1.882 178.197 176.300 0.025 0.000 1.079 179 M CA 0.635 55.947 55.300 0.020 0.000 1.104 179 M CB -0.246 32.367 32.600 0.023 0.000 1.409 179 M HN 0.342 nan 8.290 nan 0.000 0.467 180 M N 0.178 119.794 119.600 0.025 0.000 2.146 180 M HA -0.229 4.251 4.480 0.000 0.000 0.256 180 M C 2.481 178.801 176.300 0.034 0.000 1.075 180 M CA 2.261 57.579 55.300 0.030 0.000 1.082 180 M CB -1.418 31.201 32.600 0.031 0.000 1.355 180 M HN 0.427 nan 8.290 nan 0.000 0.402 181 S N -0.039 115.678 115.700 0.029 0.000 2.420 181 S HA -0.184 4.286 4.470 0.000 0.000 0.237 181 S C 1.248 175.860 174.600 0.021 0.000 1.023 181 S CA 1.778 59.993 58.200 0.025 0.000 0.991 181 S CB -0.904 62.306 63.200 0.018 0.000 0.792 181 S HN 0.708 nan 8.310 nan 0.000 0.488 182 N N 0.221 118.935 118.700 0.023 0.000 2.235 182 N HA 0.276 5.017 4.740 0.000 0.000 0.209 182 N C -1.071 174.454 175.510 0.024 0.000 1.122 182 N CA -0.180 52.884 53.050 0.022 0.000 0.845 182 N CB 0.990 39.494 38.487 0.028 0.000 1.004 182 N HN 0.192 nan 8.380 nan 0.000 0.499 183 V N 1.972 121.904 119.914 0.031 0.000 2.435 183 V HA 0.392 4.512 4.120 0.000 0.000 0.290 183 V C -0.128 175.998 176.094 0.053 0.000 1.030 183 V CA -0.669 61.654 62.300 0.038 0.000 0.881 183 V CB 1.784 33.633 31.823 0.043 0.000 0.983 183 V HN 0.114 nan 8.190 nan 0.000 0.445 184 I N 4.000 124.605 120.570 0.059 0.000 2.362 184 I HA 0.648 4.818 4.170 0.000 0.000 0.289 184 I C 0.413 176.605 176.117 0.125 0.000 0.994 184 I CA -0.542 60.809 61.300 0.084 0.000 1.158 184 I CB 1.740 39.779 38.000 0.065 0.000 1.315 184 I HN 0.659 nan 8.210 nan 0.000 0.451 185 A N 6.793 129.729 122.820 0.193 0.000 2.301 185 A HA 0.709 5.029 4.320 0.000 0.000 0.298 185 A C -0.414 177.322 177.584 0.253 0.000 1.185 185 A CA -0.390 51.784 52.037 0.229 0.000 0.830 185 A CB 0.724 19.901 19.000 0.296 0.000 1.112 185 A HN 0.490 nan 8.150 nan 0.000 0.508 186 V N 1.898 121.931 119.914 0.199 0.000 2.444 186 V HA 0.514 4.634 4.120 0.000 0.000 0.294 186 V C -0.387 175.816 176.094 0.181 0.000 1.022 186 V CA -0.527 61.890 62.300 0.195 0.000 0.850 186 V CB 0.720 32.611 31.823 0.114 0.000 0.992 186 V HN 1.064 nan 8.190 nan 0.000 0.426 187 C N 2.515 121.950 119.300 0.224 0.000 2.888 187 C HA 0.638 5.098 4.460 0.000 0.000 0.308 187 C C -0.054 175.055 174.990 0.199 0.000 1.213 187 C CA -1.249 57.872 59.018 0.171 0.000 1.461 187 C CB 1.286 29.028 27.740 0.003 0.000 1.934 187 C HN 1.035 nan 8.230 nan 0.000 0.474 188 D N 0.697 121.203 120.400 0.176 0.000 2.363 188 D HA 0.184 4.824 4.640 0.000 0.000 0.240 188 D C 1.091 177.399 176.300 0.012 0.000 1.236 188 D CA -0.488 53.624 54.000 0.188 0.000 0.927 188 D CB 0.675 41.597 40.800 0.205 0.000 1.150 188 D HN 0.567 nan 8.370 nan 0.000 0.458 189 R N 0.082 120.585 120.500 0.005 0.000 2.226 189 R HA -0.173 4.168 4.340 0.000 0.000 0.246 189 R C 1.372 177.591 176.300 -0.135 0.000 1.161 189 R CA 1.214 57.262 56.100 -0.088 0.000 0.997 189 R CB -0.495 29.757 30.300 -0.080 0.000 0.870 189 R HN 0.564 nan 8.270 nan 0.000 0.465 190 E N 0.650 120.809 120.200 -0.069 0.000 2.347 190 E HA -0.064 4.286 4.350 0.000 0.000 0.196 190 E C 1.523 177.936 176.600 -0.311 0.000 1.008 190 E CA 0.946 57.332 56.400 -0.024 0.000 0.852 190 E CB 0.118 29.963 29.700 0.242 0.000 0.783 190 E HN 0.408 nan 8.360 nan 0.000 0.505 191 A N 1.401 123.766 122.820 -0.758 0.000 2.251 191 A HA -0.050 4.270 4.320 0.000 0.000 0.209 191 A C 0.946 178.152 177.584 -0.630 0.000 1.187 191 A CA -0.152 51.037 52.037 -1.412 0.000 0.823 191 A CB -0.062 17.570 19.000 -2.281 0.000 0.846 191 A HN -0.083 nan 8.150 nan 0.000 0.486 192 D N 1.051 121.264 120.400 -0.312 0.000 2.606 192 D HA 0.135 4.775 4.640 0.000 0.000 0.234 192 D C -0.681 175.621 176.300 0.004 0.000 1.140 192 D CA 0.566 54.499 54.000 -0.111 0.000 1.182 192 D CB -0.742 40.009 40.800 -0.083 0.000 1.130 192 D HN 0.355 nan 8.370 nan 0.000 0.485 193 I N 2.453 123.002 120.570 -0.035 0.000 2.447 193 I HA 0.074 4.244 4.170 0.000 0.000 0.287 193 I C 1.424 177.592 176.117 0.085 0.000 1.023 193 I CA -0.824 60.502 61.300 0.043 0.000 1.083 193 I CB 1.952 39.949 38.000 -0.005 0.000 1.245 193 I HN 0.221 nan 8.210 nan 0.000 0.434 194 H N 5.674 124.753 119.070 0.014 0.000 2.289 194 H HA -0.233 4.323 4.556 0.000 0.000 0.296 194 H C 1.895 177.220 175.328 -0.005 0.000 1.091 194 H CA 2.431 58.478 56.048 -0.001 0.000 1.274 194 H CB 0.526 30.288 29.762 -0.001 0.000 1.364 194 H HN 0.790 nan 8.280 nan 0.000 0.490 195 A N 0.417 123.253 122.820 0.027 0.000 1.978 195 A HA -0.243 4.077 4.320 0.000 0.000 0.220 195 A C 2.325 179.867 177.584 -0.071 0.000 1.170 195 A CA 1.619 53.631 52.037 -0.042 0.000 0.636 195 A CB -1.201 17.835 19.000 0.059 0.000 0.810 195 A HN 0.669 nan 8.150 nan 0.000 0.448 196 Y N 0.575 120.787 120.300 -0.147 0.000 2.089 196 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 196 Y C 2.016 177.751 175.900 -0.276 0.000 1.139 196 Y CA 1.827 59.817 58.100 -0.183 0.000 1.123 196 Y CB -0.545 37.777 38.460 -0.231 0.000 0.980 196 Y HN 0.234 nan 8.280 nan 0.000 0.493 197 L N 0.062 121.039 121.223 -0.410 0.000 1.963 197 L HA -0.386 3.954 4.340 0.000 0.000 0.220 197 L C 2.643 179.236 176.870 -0.462 0.000 1.076 197 L CA 2.133 56.630 54.840 -0.572 0.000 0.772 197 L CB -1.119 40.751 42.059 -0.316 0.000 0.892 197 L HN 0.294 nan 8.230 nan 0.000 0.435 198 Q N -0.042 119.520 119.800 -0.397 0.000 2.103 198 Q HA -0.353 3.987 4.340 0.000 0.000 0.213 198 Q C 1.872 177.755 176.000 -0.196 0.000 1.008 198 Q CA 2.622 58.240 55.803 -0.308 0.000 0.879 198 Q CB -0.184 28.306 28.738 -0.414 0.000 0.946 198 Q HN 0.447 nan 8.270 nan 0.000 0.413 199 D N -0.797 119.484 120.400 -0.198 0.000 2.149 199 D HA -0.172 4.468 4.640 0.000 0.000 0.198 199 D C 1.648 177.930 176.300 -0.030 0.000 0.990 199 D CA 1.126 55.082 54.000 -0.074 0.000 0.839 199 D CB 0.146 40.891 40.800 -0.092 0.000 0.948 199 D HN 0.056 nan 8.370 nan 0.000 0.460 200 K N -0.073 120.165 120.400 -0.271 0.000 2.025 200 K HA -0.054 4.266 4.320 0.000 0.000 0.207 200 K C 2.339 178.968 176.600 0.048 0.000 1.049 200 K CA 0.628 56.810 56.287 -0.175 0.000 0.933 200 K CB -0.745 31.512 32.500 -0.405 0.000 0.714 200 K HN 0.288 nan 8.250 nan 0.000 0.438 201 L N 0.671 121.909 121.223 0.026 0.000 1.994 201 L HA -0.180 4.160 4.340 0.000 0.000 0.208 201 L C 2.546 179.435 176.870 0.031 0.000 1.071 201 L CA 1.602 56.489 54.840 0.079 0.000 0.745 201 L CB -0.856 41.241 42.059 0.064 0.000 0.892 201 L HN 0.091 nan 8.230 nan 0.000 0.431 202 A N -0.254 122.562 122.820 -0.008 0.000 1.954 202 A HA -0.328 3.992 4.320 0.000 0.000 0.222 202 A C 1.993 179.490 177.584 -0.145 0.000 1.199 202 A CA 2.535 54.528 52.037 -0.074 0.000 0.657 202 A CB -1.106 17.842 19.000 -0.087 0.000 0.823 202 A HN 0.578 nan 8.150 nan 0.000 0.463 203 H N -2.352 116.704 119.070 -0.024 0.000 2.548 203 H HA 0.138 4.694 4.556 0.000 0.000 0.265 203 H C 0.576 175.906 175.328 0.003 0.000 0.969 203 H CA 0.599 56.640 56.048 -0.011 0.000 1.155 203 H CB 0.073 29.826 29.762 -0.014 0.000 1.394 203 H HN 0.602 nan 8.280 nan 0.000 0.570 204 N N 1.079 119.837 118.700 0.097 0.000 2.780 204 N HA -0.189 4.551 4.740 0.000 0.000 0.247 204 N C -1.276 174.288 175.510 0.089 0.000 1.076 204 N CA 0.482 53.574 53.050 0.069 0.000 0.688 204 N CB -0.874 37.635 38.487 0.037 0.000 0.957 204 N HN 0.541 nan 8.380 nan 0.000 0.551 205 E N 0.020 120.297 120.200 0.130 0.000 2.212 205 E HA 0.467 4.817 4.350 0.000 0.000 0.270 205 E C 0.023 176.721 176.600 0.162 0.000 0.956 205 E CA -0.861 55.616 56.400 0.128 0.000 0.825 205 E CB 1.178 30.948 29.700 0.117 0.000 1.167 205 E HN 0.256 nan 8.360 nan 0.000 0.400 206 R N 1.656 122.218 120.500 0.103 0.000 2.573 206 R HA 0.703 5.044 4.340 0.000 0.000 0.272 206 R C -0.530 175.850 176.300 0.133 0.000 1.009 206 R CA -0.702 55.392 56.100 -0.011 0.000 1.059 206 R CB 0.709 30.969 30.300 -0.067 0.000 1.112 206 R HN 0.457 nan 8.270 nan 0.000 0.517 207 F N -2.864 117.104 119.950 0.030 0.000 2.807 207 F HA 0.586 5.113 4.527 0.000 0.000 0.316 207 F C -1.768 174.070 175.800 0.063 0.000 1.162 207 F CA -1.355 56.681 58.000 0.059 0.000 0.910 207 F CB 1.055 40.087 39.000 0.053 0.000 1.314 207 F HN 0.149 nan 8.300 nan 0.000 0.454 208 V N 2.036 122.186 119.914 0.393 0.000 2.567 208 V HA 0.688 4.808 4.120 0.000 0.000 0.298 208 V C -1.206 175.075 176.094 0.312 0.000 1.047 208 V CA -0.659 61.812 62.300 0.285 0.000 0.880 208 V CB 1.498 33.446 31.823 0.208 0.000 1.009 208 V HN 0.811 nan 8.190 nan 0.000 0.429 209 V N 4.567 124.617 119.914 0.226 0.000 2.588 209 V HA 0.535 4.656 4.120 0.000 0.000 0.304 209 V C 0.102 176.118 176.094 -0.130 0.000 1.042 209 V CA -0.829 61.517 62.300 0.076 0.000 0.877 209 V CB 2.132 33.991 31.823 0.060 0.000 0.996 209 V HN 0.887 nan 8.190 nan 0.000 0.425 210 R N 2.288 122.637 120.500 -0.252 0.000 2.490 210 R HA 0.431 4.771 4.340 0.000 0.000 0.280 210 R C 0.291 176.491 176.300 -0.167 0.000 1.077 210 R CA -0.003 55.878 56.100 -0.365 0.000 1.065 210 R CB 1.024 31.025 30.300 -0.498 0.000 1.003 210 R HN 0.804 nan 8.270 nan 0.000 0.470 211 S N 2.329 117.959 115.700 -0.116 0.000 2.513 211 S HA 0.131 4.601 4.470 0.000 0.000 0.276 211 S C 0.590 175.147 174.600 -0.072 0.000 1.254 211 S CA -0.523 57.647 58.200 -0.050 0.000 1.053 211 S CB 1.354 64.567 63.200 0.022 0.000 0.958 211 S HN 0.826 nan 8.310 nan 0.000 0.491 212 K N 3.402 123.716 120.400 -0.143 0.000 2.273 212 K HA 0.163 4.484 4.320 0.000 0.000 0.206 212 K C -0.067 176.375 176.600 -0.263 0.000 1.072 212 K CA -0.009 56.121 56.287 -0.261 0.000 0.953 212 K CB -0.086 32.152 32.500 -0.436 0.000 1.043 212 K HN 0.727 nan 8.250 nan 0.000 0.477 213 H N 2.103 121.191 119.070 0.030 0.000 2.527 213 H HA 0.291 4.847 4.556 0.000 0.000 0.321 213 H C -2.334 173.043 175.328 0.083 0.000 1.087 213 H CA -2.676 53.399 56.048 0.044 0.000 1.337 213 H CB 1.033 30.822 29.762 0.044 0.000 1.440 213 H HN 0.188 nan 8.280 nan 0.000 0.490 214 P HA 0.223 nan 4.420 nan 0.000 0.271 214 P C -0.061 177.479 177.300 0.400 0.000 1.216 214 P CA 0.094 63.361 63.100 0.278 0.000 0.771 214 P CB 1.068 32.807 31.700 0.065 0.000 0.864 215 R N 1.529 122.274 120.500 0.408 0.000 2.799 215 R HA 0.484 4.824 4.340 0.000 0.000 0.270 215 R C -0.455 175.830 176.300 -0.025 0.000 1.010 215 R CA -1.056 55.148 56.100 0.174 0.000 0.916 215 R CB 2.008 32.385 30.300 0.128 0.000 1.228 215 R HN 0.288 nan 8.270 nan 0.000 0.469 216 K N 1.150 121.431 120.400 -0.198 0.000 2.138 216 K HA 0.169 4.489 4.320 0.000 0.000 0.263 216 K C -0.971 175.554 176.600 -0.125 0.000 0.965 216 K CA -0.700 55.408 56.287 -0.299 0.000 0.868 216 K CB 1.621 33.885 32.500 -0.394 0.000 1.083 216 K HN 0.523 nan 8.250 nan 0.000 0.443 217 D N 2.081 122.413 120.400 -0.115 0.000 2.347 217 D HA 0.080 4.720 4.640 0.000 0.000 0.235 217 D C 0.936 177.159 176.300 -0.128 0.000 1.149 217 D CA -0.316 53.626 54.000 -0.096 0.000 0.850 217 D CB 0.953 41.672 40.800 -0.136 0.000 1.061 217 D HN 0.118 nan 8.370 nan 0.000 0.487 218 V N 4.148 124.004 119.914 -0.096 0.000 2.255 218 V HA -0.256 3.864 4.120 0.000 0.000 0.247 218 V C 2.250 178.285 176.094 -0.099 0.000 1.051 218 V CA 1.900 64.146 62.300 -0.089 0.000 1.018 218 V CB -0.620 31.167 31.823 -0.061 0.000 0.641 218 V HN 0.684 nan 8.190 nan 0.000 0.445 219 E N 0.390 120.525 120.200 -0.108 0.000 2.086 219 E HA -0.258 4.092 4.350 0.000 0.000 0.200 219 E C 2.242 178.759 176.600 -0.138 0.000 1.012 219 E CA 2.036 58.367 56.400 -0.115 0.000 0.812 219 E CB -0.176 29.449 29.700 -0.126 0.000 0.743 219 E HN 0.773 nan 8.360 nan 0.000 0.453 220 S N -1.723 113.852 115.700 -0.209 0.000 2.517 220 S HA 0.174 4.644 4.470 0.000 0.000 0.214 220 S C 1.613 176.148 174.600 -0.108 0.000 0.991 220 S CA 0.451 58.540 58.200 -0.185 0.000 0.906 220 S CB 0.846 63.848 63.200 -0.331 0.000 0.789 220 S HN 0.407 nan 8.310 nan 0.000 0.513 221 G N 1.112 109.842 108.800 -0.116 0.000 2.166 221 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 221 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 221 G C -0.040 174.801 174.900 -0.100 0.000 0.986 221 G CA 0.848 45.889 45.100 -0.098 0.000 0.683 221 G HN 0.563 nan 8.290 nan 0.000 0.527 222 L N -1.370 119.801 121.223 -0.086 0.000 2.365 222 L HA 0.644 4.984 4.340 0.000 0.000 0.267 222 L C 0.727 177.568 176.870 -0.048 0.000 1.033 222 L CA -1.641 53.191 54.840 -0.014 0.000 0.802 222 L CB 0.764 42.878 42.059 0.092 0.000 1.267 222 L HN 0.036 nan 8.230 nan 0.000 0.457 223 Y N 0.559 120.912 120.300 0.089 0.000 2.411 223 Y HA 0.046 4.596 4.550 0.000 0.000 0.333 223 Y C 1.329 177.325 175.900 0.161 0.000 1.186 223 Y CA -0.073 58.095 58.100 0.114 0.000 1.381 223 Y CB 0.642 39.177 38.460 0.125 0.000 1.273 223 Y HN 0.426 nan 8.280 nan 0.000 0.546 224 L N 2.029 123.436 121.223 0.306 0.000 2.034 224 L HA -0.362 3.978 4.340 0.000 0.000 0.217 224 L C 2.036 179.073 176.870 0.278 0.000 1.077 224 L CA 1.888 56.888 54.840 0.267 0.000 0.769 224 L CB -0.841 41.353 42.059 0.225 0.000 0.890 224 L HN 0.742 nan 8.230 nan 0.000 0.435 225 Y N 1.319 121.724 120.300 0.175 0.000 2.081 225 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 225 Y C 2.497 178.462 175.900 0.109 0.000 1.163 225 Y CA 2.002 60.173 58.100 0.118 0.000 1.135 225 Y CB -0.368 38.146 38.460 0.090 0.000 0.970 225 Y HN 0.234 nan 8.280 nan 0.000 0.498 226 D N -1.423 119.119 120.400 0.236 0.000 2.149 226 D HA -0.227 4.414 4.640 0.000 0.000 0.198 226 D C 1.922 178.260 176.300 0.063 0.000 0.990 226 D CA 1.892 55.970 54.000 0.129 0.000 0.839 226 D CB -0.462 40.479 40.800 0.235 0.000 0.948 226 D HN 0.538 nan 8.370 nan 0.000 0.460 227 H N 0.935 120.019 119.070 0.023 0.000 2.363 227 H HA 0.031 4.588 4.556 0.000 0.000 0.301 227 H C 2.197 177.502 175.328 -0.039 0.000 1.074 227 H CA 1.085 57.134 56.048 0.003 0.000 1.354 227 H CB -0.482 29.294 29.762 0.024 0.000 1.397 227 H HN 0.034 nan 8.280 nan 0.000 0.516 228 L N 0.118 121.198 121.223 -0.239 0.000 2.141 228 L HA -0.105 4.235 4.340 0.000 0.000 0.209 228 L C 2.493 179.182 176.870 -0.302 0.000 1.094 228 L CA 0.971 55.611 54.840 -0.333 0.000 0.763 228 L CB -0.308 41.643 42.059 -0.180 0.000 0.908 228 L HN 0.197 nan 8.230 nan 0.000 0.437 229 K N 0.195 120.390 120.400 -0.342 0.000 2.211 229 K HA -0.137 4.183 4.320 0.000 0.000 0.204 229 K C 1.471 177.960 176.600 -0.185 0.000 1.047 229 K CA 0.999 57.091 56.287 -0.325 0.000 0.935 229 K CB -0.213 32.047 32.500 -0.400 0.000 0.728 229 K HN 0.362 nan 8.250 nan 0.000 0.452 230 N N 0.587 119.193 118.700 -0.157 0.000 2.463 230 N HA -0.047 4.693 4.740 0.000 0.000 0.181 230 N C 0.430 175.877 175.510 -0.105 0.000 1.078 230 N CA 0.449 53.443 53.050 -0.094 0.000 0.902 230 N CB 0.186 38.652 38.487 -0.034 0.000 0.970 230 N HN 0.142 nan 8.380 nan 0.000 0.451 231 Q N 1.272 120.969 119.800 -0.170 0.000 2.417 231 Q HA 0.231 4.571 4.340 0.000 0.000 0.241 231 Q C -2.033 173.915 176.000 -0.087 0.000 1.008 231 Q CA -1.456 54.263 55.803 -0.141 0.000 0.901 231 Q CB -0.173 28.451 28.738 -0.189 0.000 1.259 231 Q HN 0.190 nan 8.270 nan 0.000 0.489 232 P HA 0.018 nan 4.420 nan 0.000 0.272 232 P C -0.580 176.700 177.300 -0.035 0.000 1.223 232 P CA -0.125 62.953 63.100 -0.037 0.000 0.784 232 P CB 0.533 32.220 31.700 -0.022 0.000 0.923 233 E N 1.546 121.730 120.200 -0.026 0.000 2.220 233 E HA 0.046 4.396 4.350 0.000 0.000 0.272 233 E C 0.798 177.396 176.600 -0.003 0.000 1.099 233 E CA -0.155 56.235 56.400 -0.017 0.000 0.907 233 E CB -0.218 29.472 29.700 -0.016 0.000 1.022 233 E HN 0.359 nan 8.360 nan 0.000 0.428 234 L N 3.849 125.076 121.223 0.007 0.000 2.291 234 L HA 0.147 4.487 4.340 0.000 0.000 0.214 234 L C 1.268 178.154 176.870 0.027 0.000 1.120 234 L CA 0.830 55.681 54.840 0.018 0.000 0.799 234 L CB -0.291 41.785 42.059 0.029 0.000 0.925 234 L HN 0.820 nan 8.230 nan 0.000 0.446 235 G N -1.633 107.185 108.800 0.031 0.000 2.439 235 G HA2 0.367 4.327 3.960 0.000 0.000 0.186 235 G HA3 0.367 4.327 3.960 0.000 0.000 0.186 235 G C -0.752 174.175 174.900 0.045 0.000 1.260 235 G CA -0.336 44.786 45.100 0.037 0.000 1.020 235 G HN 0.271 nan 8.290 nan 0.000 0.470 236 G N -1.907 106.936 108.800 0.072 0.000 2.664 236 G HA2 0.940 4.900 3.960 0.000 0.000 0.303 236 G HA3 0.940 4.900 3.960 0.000 0.000 0.303 236 G C -1.223 173.785 174.900 0.179 0.000 1.243 236 G CA 0.675 45.810 45.100 0.058 0.000 0.826 236 G HN 2.250 nan 8.290 nan 0.000 0.498 237 Y N -2.330 117.959 120.300 -0.018 0.000 2.814 237 Y HA 0.733 5.284 4.550 0.000 0.000 0.348 237 Y C -1.376 174.503 175.900 -0.036 0.000 1.245 237 Y CA -1.354 56.735 58.100 -0.019 0.000 1.086 237 Y CB 0.671 39.124 38.460 -0.011 0.000 1.373 237 Y HN 0.654 nan 8.280 nan 0.000 0.451 238 Q N 2.684 122.528 119.800 0.073 0.000 2.397 238 Q HA 0.788 5.128 4.340 0.000 0.000 0.275 238 Q C -1.156 174.883 176.000 0.066 0.000 1.090 238 Q CA -1.173 54.607 55.803 -0.040 0.000 0.809 238 Q CB 3.498 32.215 28.738 -0.035 0.000 1.362 238 Q HN 0.759 nan 8.270 nan 0.000 0.431 239 I N -2.461 118.099 120.570 -0.017 0.000 2.608 239 I HA 0.626 4.796 4.170 0.000 0.000 0.295 239 I C -0.745 175.353 176.117 -0.031 0.000 1.049 239 I CA -0.811 60.492 61.300 0.004 0.000 1.063 239 I CB 2.375 40.378 38.000 0.004 0.000 1.248 239 I HN 0.357 nan 8.210 nan 0.000 0.424 240 S N 5.596 121.283 115.700 -0.021 0.000 2.430 240 S HA 0.541 5.011 4.470 0.000 0.000 0.289 240 S C -0.254 174.320 174.600 -0.043 0.000 1.143 240 S CA -0.413 57.770 58.200 -0.028 0.000 1.067 240 S CB 0.024 63.215 63.200 -0.015 0.000 0.964 240 S HN 0.437 nan 8.310 nan 0.000 0.485 241 I N 7.912 128.451 120.570 -0.052 0.000 2.325 241 I HA 0.311 4.481 4.170 0.000 0.000 0.291 241 I C -1.923 174.166 176.117 -0.046 0.000 1.019 241 I CA -2.022 59.242 61.300 -0.060 0.000 1.302 241 I CB 1.310 39.269 38.000 -0.067 0.000 1.401 241 I HN 0.399 nan 8.210 nan 0.000 0.485 242 P HA 0.087 nan 4.420 nan 0.000 0.279 242 P C -0.964 176.318 177.300 -0.029 0.000 1.252 242 P CA -0.639 62.442 63.100 -0.032 0.000 0.811 242 P CB 0.710 32.392 31.700 -0.030 0.000 1.035 243 Q N 2.209 121.997 119.800 -0.020 0.000 2.432 243 Q HA 0.123 4.463 4.340 0.000 0.000 0.264 243 Q C -0.303 175.688 176.000 -0.016 0.000 1.035 243 Q CA 0.704 56.497 55.803 -0.017 0.000 0.908 243 Q CB 0.410 29.141 28.738 -0.012 0.000 1.280 243 Q HN 0.669 nan 8.270 nan 0.000 0.455 244 K N 0.022 120.414 120.400 -0.014 0.000 2.660 244 K HA 0.493 4.813 4.320 0.000 0.000 0.285 244 K C -1.072 175.524 176.600 -0.007 0.000 0.997 244 K CA -0.576 55.705 56.287 -0.010 0.000 0.861 244 K CB 0.198 32.690 32.500 -0.013 0.000 1.469 244 K HN 0.604 nan 8.250 nan 0.000 0.395 245 G N 0.980 109.778 108.800 -0.003 0.000 2.420 245 G HA2 0.553 4.513 3.960 0.000 0.000 0.284 245 G HA3 0.553 4.513 3.960 0.000 0.000 0.284 245 G C -0.312 174.590 174.900 0.003 0.000 1.177 245 G CA -0.445 44.655 45.100 -0.000 0.000 0.841 245 G HN 0.735 nan 8.290 nan 0.000 0.527 246 V N -0.621 119.295 119.914 0.004 0.000 3.040 246 V HA 0.871 4.991 4.120 0.000 0.000 0.312 246 V C -0.471 175.630 176.094 0.011 0.000 1.115 246 V CA -1.035 61.270 62.300 0.009 0.000 0.998 246 V CB 1.615 33.443 31.823 0.008 0.000 1.042 246 V HN 0.617 nan 8.190 nan 0.000 0.433 247 V N 1.700 121.624 119.914 0.017 0.000 3.007 247 V HA 0.657 4.777 4.120 0.000 0.000 0.311 247 V C -1.168 174.939 176.094 0.021 0.000 1.120 247 V CA -0.408 61.902 62.300 0.016 0.000 0.980 247 V CB 2.160 33.992 31.823 0.016 0.000 1.033 247 V HN 1.252 nan 8.190 nan 0.000 0.429 248 D N 1.697 122.108 120.400 0.018 0.000 2.392 248 D HA 0.549 5.189 4.640 0.000 0.000 0.246 248 D C 0.932 177.244 176.300 0.020 0.000 1.013 248 D CA -0.128 53.884 54.000 0.021 0.000 0.993 248 D CB 1.419 42.229 40.800 0.017 0.000 1.219 248 D HN 0.495 nan 8.370 nan 0.000 0.538 249 K N 0.132 120.545 120.400 0.022 0.000 2.228 249 K HA -0.176 4.144 4.320 0.000 0.000 0.205 249 K C 1.785 178.394 176.600 0.015 0.000 1.045 249 K CA 1.441 57.740 56.287 0.021 0.000 0.931 249 K CB -0.868 31.646 32.500 0.024 0.000 0.727 249 K HN 0.399 nan 8.250 nan 0.000 0.458 250 R N -1.760 118.748 120.500 0.013 0.000 2.246 250 R HA 0.106 4.446 4.340 0.000 0.000 0.199 250 R C 1.522 177.827 176.300 0.008 0.000 0.984 250 R CA 0.818 56.925 56.100 0.010 0.000 1.015 250 R CB 0.093 30.399 30.300 0.009 0.000 0.930 250 R HN 0.763 nan 8.270 nan 0.000 0.475 251 G N 1.994 110.800 108.800 0.010 0.000 2.132 251 G HA2 -0.255 3.706 3.960 0.000 0.000 0.234 251 G HA3 -0.255 3.706 3.960 0.000 0.000 0.234 251 G C -0.309 174.596 174.900 0.007 0.000 0.989 251 G CA -0.128 44.976 45.100 0.008 0.000 0.676 251 G HN 0.266 nan 8.290 nan 0.000 0.522 252 K N 1.067 121.471 120.400 0.007 0.000 2.312 252 K HA 0.439 4.760 4.320 0.000 0.000 0.287 252 K C 0.510 177.114 176.600 0.006 0.000 1.062 252 K CA -0.331 55.960 56.287 0.006 0.000 0.934 252 K CB 1.164 33.667 32.500 0.005 0.000 1.027 252 K HN 0.349 nan 8.250 nan 0.000 0.478 253 R N 2.709 123.212 120.500 0.004 0.000 2.404 253 R HA 0.256 4.596 4.340 0.000 0.000 0.291 253 R C -0.091 176.211 176.300 0.002 0.000 1.025 253 R CA -0.616 55.486 56.100 0.004 0.000 0.991 253 R CB 0.995 31.296 30.300 0.003 0.000 1.053 253 R HN 0.706 nan 8.270 nan 0.000 0.479 254 K N 0.507 120.908 120.400 0.002 0.000 2.536 254 K HA 0.270 4.590 4.320 0.000 0.000 0.269 254 K C -1.399 175.200 176.600 -0.002 0.000 0.965 254 K CA -1.007 55.280 56.287 -0.000 0.000 0.860 254 K CB 1.537 34.037 32.500 -0.000 0.000 1.423 254 K HN 0.305 nan 8.250 nan 0.000 0.438 255 N N 1.241 119.939 118.700 -0.004 0.000 2.444 255 N HA 0.139 4.879 4.740 0.000 0.000 0.271 255 N C -1.179 174.326 175.510 -0.008 0.000 1.069 255 N CA -0.538 52.508 53.050 -0.006 0.000 0.965 255 N CB 1.051 39.534 38.487 -0.007 0.000 1.092 255 N HN 0.556 nan 8.380 nan 0.000 0.476 256 R N 5.202 125.696 120.500 -0.010 0.000 2.287 256 R HA 0.387 4.727 4.340 0.000 0.000 0.316 256 R C -2.561 173.729 176.300 -0.017 0.000 1.050 256 R CA -1.823 54.269 56.100 -0.014 0.000 0.983 256 R CB 0.643 30.933 30.300 -0.017 0.000 1.140 256 R HN 0.483 nan 8.270 nan 0.000 0.528 257 P HA 0.091 nan 4.420 nan 0.000 0.272 257 P C -0.589 176.699 177.300 -0.021 0.000 1.230 257 P CA -0.240 62.850 63.100 -0.017 0.000 0.788 257 P CB 0.822 32.513 31.700 -0.015 0.000 0.949 258 A N 2.563 125.372 122.820 -0.020 0.000 2.386 258 A HA 0.548 4.868 4.320 0.000 0.000 0.246 258 A C 0.543 178.112 177.584 -0.026 0.000 1.089 258 A CA 0.122 52.145 52.037 -0.023 0.000 0.790 258 A CB -0.070 18.919 19.000 -0.019 0.000 1.042 258 A HN 0.814 nan 8.150 nan 0.000 0.497 259 R N -0.265 120.217 120.500 -0.031 0.000 2.825 259 R HA 0.345 4.685 4.340 0.000 0.000 0.274 259 R C -1.927 174.349 176.300 -0.040 0.000 1.026 259 R CA -0.862 55.217 56.100 -0.034 0.000 0.867 259 R CB 0.748 31.025 30.300 -0.038 0.000 1.268 259 R HN 0.553 nan 8.270 nan 0.000 0.491 260 K N 1.308 121.684 120.400 -0.040 0.000 2.240 260 K HA 0.564 4.884 4.320 0.000 0.000 0.271 260 K C -0.764 175.798 176.600 -0.063 0.000 1.018 260 K CA -0.569 55.691 56.287 -0.045 0.000 0.874 260 K CB 2.061 34.541 32.500 -0.034 0.000 1.098 260 K HN 0.625 nan 8.250 nan 0.000 0.458 261 A N 2.180 124.951 122.820 -0.083 0.000 2.304 261 A HA 0.426 4.746 4.320 0.000 0.000 0.323 261 A C -0.432 177.060 177.584 -0.154 0.000 1.195 261 A CA -0.583 51.384 52.037 -0.116 0.000 0.826 261 A CB 1.011 19.927 19.000 -0.140 0.000 1.184 261 A HN 0.560 nan 8.150 nan 0.000 0.496 262 S N 1.271 116.875 115.700 -0.160 0.000 2.442 262 S HA 0.618 5.088 4.470 0.000 0.000 0.297 262 S C -0.731 173.706 174.600 -0.272 0.000 1.131 262 S CA -0.243 57.841 58.200 -0.194 0.000 1.092 262 S CB 0.354 63.478 63.200 -0.126 0.000 0.998 262 S HN 0.510 nan 8.310 nan 0.000 0.478 263 L N 2.687 123.647 121.223 -0.438 0.000 2.365 263 L HA 0.561 4.901 4.340 0.000 0.000 0.273 263 L C 0.374 177.043 176.870 -0.334 0.000 1.000 263 L CA -0.367 54.191 54.840 -0.470 0.000 0.819 263 L CB 1.963 43.525 42.059 -0.829 0.000 1.284 263 L HN 0.624 nan 8.230 nan 0.000 0.418 264 S N 2.856 118.446 115.700 -0.183 0.000 2.586 264 S HA 0.741 5.211 4.470 0.000 0.000 0.274 264 S C -0.753 173.823 174.600 -0.039 0.000 1.281 264 S CA -0.419 57.726 58.200 -0.091 0.000 1.035 264 S CB 0.983 64.146 63.200 -0.062 0.000 0.962 264 S HN 0.493 nan 8.310 nan 0.000 0.512 265 L N 3.326 124.558 121.223 0.015 0.000 2.408 265 L HA 0.707 5.047 4.340 0.000 0.000 0.268 265 L C -0.840 176.049 176.870 0.032 0.000 0.986 265 L CA -0.276 54.608 54.840 0.073 0.000 0.820 265 L CB 1.879 44.036 42.059 0.164 0.000 1.303 265 L HN 0.977 nan 8.230 nan 0.000 0.411 266 R N 2.415 122.926 120.500 0.019 0.000 2.668 266 R HA 0.870 5.210 4.340 0.000 0.000 0.272 266 R C -1.196 175.096 176.300 -0.014 0.000 1.019 266 R CA -0.754 55.335 56.100 -0.019 0.000 0.894 266 R CB 2.100 32.359 30.300 -0.068 0.000 1.228 266 R HN 0.716 nan 8.270 nan 0.000 0.460 267 S N -0.253 115.431 115.700 -0.027 0.000 2.685 267 S HA 0.970 5.440 4.470 0.000 0.000 0.282 267 S C -0.455 174.123 174.600 -0.035 0.000 1.159 267 S CA -0.507 57.684 58.200 -0.015 0.000 0.833 267 S CB 2.590 65.797 63.200 0.011 0.000 1.151 267 S HN 0.955 nan 8.310 nan 0.000 0.485 268 G N -0.077 108.722 108.800 -0.001 0.000 2.368 268 G HA2 0.511 4.471 3.960 0.000 0.000 0.293 268 G HA3 0.511 4.471 3.960 0.000 0.000 0.293 268 G C -1.849 173.100 174.900 0.082 0.000 1.467 268 G CA -1.055 44.064 45.100 0.032 0.000 0.804 268 G HN 0.783 nan 8.290 nan 0.000 0.535 269 R N -0.456 120.109 120.500 0.108 0.000 2.500 269 R HA 0.802 5.143 4.340 0.000 0.000 0.275 269 R C 0.321 176.699 176.300 0.130 0.000 1.051 269 R CA -0.489 55.666 56.100 0.092 0.000 1.088 269 R CB 0.779 31.117 30.300 0.064 0.000 1.063 269 R HN 0.736 nan 8.270 nan 0.000 0.511 270 I N -2.021 118.601 120.570 0.086 0.000 3.093 270 I HA 0.493 4.663 4.170 0.000 0.000 0.308 270 I C -1.466 174.673 176.117 0.037 0.000 1.303 270 I CA -0.831 60.504 61.300 0.058 0.000 0.975 270 I CB 2.698 40.755 38.000 0.095 0.000 1.286 270 I HN 0.464 nan 8.210 nan 0.000 0.459 271 T N 4.097 118.656 114.554 0.009 0.000 2.949 271 T HA 0.511 4.861 4.350 0.000 0.000 0.300 271 T C -0.301 174.406 174.700 0.011 0.000 0.988 271 T CA -0.488 61.621 62.100 0.015 0.000 0.993 271 T CB 1.489 70.355 68.868 -0.004 0.000 0.984 271 T HN 0.421 nan 8.240 nan 0.000 0.442 272 L N 3.462 124.711 121.223 0.044 0.000 2.426 272 L HA 0.283 4.623 4.340 0.000 0.000 0.271 272 L C 2.139 179.023 176.870 0.022 0.000 1.169 272 L CA -0.581 54.286 54.840 0.046 0.000 0.836 272 L CB 0.755 42.883 42.059 0.115 0.000 1.112 272 L HN 0.779 nan 8.230 nan 0.000 0.465 273 K N 2.908 123.292 120.400 -0.025 0.000 1.988 273 K HA -0.258 4.062 4.320 0.000 0.000 0.221 273 K C 1.529 178.102 176.600 -0.044 0.000 1.053 273 K CA 2.123 58.378 56.287 -0.054 0.000 0.959 273 K CB -0.243 32.202 32.500 -0.091 0.000 0.728 273 K HN 0.747 nan 8.250 nan 0.000 0.447 274 Q N 0.142 119.871 119.800 -0.117 0.000 1.800 274 Q HA -0.192 4.148 4.340 0.000 0.000 0.292 274 Q C 2.238 178.294 176.000 0.094 0.000 1.027 274 Q CA 1.998 57.696 55.803 -0.174 0.000 0.890 274 Q CB -1.309 26.896 28.738 -0.888 0.000 0.968 274 Q HN 0.578 nan 8.270 nan 0.000 0.415 275 G N 0.581 109.619 108.800 0.396 0.000 2.956 275 G HA2 -0.088 3.872 3.960 0.000 0.000 0.207 275 G HA3 -0.088 3.872 3.960 0.000 0.000 0.207 275 G C 0.111 175.071 174.900 0.100 0.000 1.162 275 G CA 0.232 45.451 45.100 0.199 0.000 0.796 275 G HN 0.675 nan 8.290 nan 0.000 0.527 276 N N -0.330 118.423 118.700 0.087 0.000 2.696 276 N HA -0.175 4.565 4.740 0.000 0.000 0.256 276 N C -0.010 175.529 175.510 0.049 0.000 1.031 276 N CA 0.732 53.808 53.050 0.043 0.000 0.730 276 N CB -1.230 37.269 38.487 0.020 0.000 0.894 276 N HN 0.606 nan 8.380 nan 0.000 0.544 277 I N -1.673 118.940 120.570 0.072 0.000 2.354 277 I HA 0.512 4.682 4.170 0.000 0.000 0.292 277 I C -0.049 176.103 176.117 0.057 0.000 0.989 277 I CA -0.542 60.792 61.300 0.057 0.000 1.188 277 I CB 1.865 39.892 38.000 0.045 0.000 1.342 277 I HN -0.045 nan 8.210 nan 0.000 0.457 278 T N 8.331 122.913 114.554 0.046 0.000 2.875 278 T HA 0.729 5.079 4.350 0.000 0.000 0.284 278 T C -0.014 174.722 174.700 0.060 0.000 0.995 278 T CA -0.471 61.657 62.100 0.045 0.000 1.060 278 T CB 1.375 70.260 68.868 0.028 0.000 0.967 278 T HN 0.677 nan 8.240 nan 0.000 0.476 279 L N 0.483 121.746 121.223 0.066 0.000 2.892 279 L HA 0.713 5.053 4.340 0.000 0.000 0.269 279 L C -1.395 175.508 176.870 0.055 0.000 1.058 279 L CA -1.392 53.489 54.840 0.069 0.000 0.923 279 L CB 1.751 43.896 42.059 0.142 0.000 1.518 279 L HN 0.278 nan 8.230 nan 0.000 0.402 280 N N 0.159 118.874 118.700 0.025 0.000 2.447 280 N HA 0.881 5.621 4.740 0.000 0.000 0.271 280 N C -0.686 174.854 175.510 0.049 0.000 1.226 280 N CA 0.147 53.213 53.050 0.027 0.000 0.980 280 N CB 1.778 40.261 38.487 -0.006 0.000 1.206 280 N HN 0.912 nan 8.380 nan 0.000 0.558 281 A N -0.473 122.377 122.820 0.050 0.000 2.612 281 A HA 0.654 4.974 4.320 0.000 0.000 0.293 281 A C -1.487 176.125 177.584 0.046 0.000 1.075 281 A CA -0.525 51.548 52.037 0.060 0.000 0.680 281 A CB 1.239 20.291 19.000 0.087 0.000 1.279 281 A HN 0.349 nan 8.150 nan 0.000 0.411 282 V N 0.916 120.862 119.914 0.053 0.000 2.925 282 V HA 0.786 4.906 4.120 0.000 0.000 0.311 282 V C -1.696 174.450 176.094 0.087 0.000 1.104 282 V CA -0.571 61.766 62.300 0.062 0.000 0.954 282 V CB 1.928 33.796 31.823 0.076 0.000 1.022 282 V HN 1.225 nan 8.190 nan 0.000 0.427 283 L N 5.281 126.553 121.223 0.082 0.000 2.441 283 L HA 0.931 5.271 4.340 0.000 0.000 0.270 283 L C -0.392 176.542 176.870 0.108 0.000 0.973 283 L CA -0.130 54.769 54.840 0.100 0.000 0.842 283 L CB 1.488 43.566 42.059 0.031 0.000 1.239 283 L HN 0.751 nan 8.230 nan 0.000 0.406 284 A N 4.390 127.307 122.820 0.161 0.000 2.287 284 A HA 0.770 5.090 4.320 0.000 0.000 0.317 284 A C -0.666 176.947 177.584 0.047 0.000 1.220 284 A CA -0.421 51.691 52.037 0.126 0.000 0.835 284 A CB 0.727 19.866 19.000 0.232 0.000 1.180 284 A HN 0.740 nan 8.150 nan 0.000 0.500 285 E N 1.869 122.058 120.200 -0.018 0.000 2.275 285 E HA 0.283 4.633 4.350 0.000 0.000 0.270 285 E C -0.709 175.838 176.600 -0.088 0.000 0.882 285 E CA -0.495 55.894 56.400 -0.019 0.000 0.758 285 E CB 1.436 31.169 29.700 0.055 0.000 1.195 285 E HN 0.804 nan 8.360 nan 0.000 0.419 286 E N 4.740 124.879 120.200 -0.101 0.000 2.360 286 E HA 0.128 4.478 4.350 0.000 0.000 0.269 286 E C -0.696 175.858 176.600 -0.077 0.000 1.022 286 E CA -0.215 56.111 56.400 -0.123 0.000 0.887 286 E CB 0.686 30.309 29.700 -0.129 0.000 0.990 286 E HN 0.422 nan 8.360 nan 0.000 0.426 287 I N 3.812 124.330 120.570 -0.088 0.000 2.428 287 I HA 0.064 4.234 4.170 0.000 0.000 0.296 287 I C -0.037 176.048 176.117 -0.054 0.000 0.985 287 I CA -0.803 60.460 61.300 -0.062 0.000 1.260 287 I CB 0.993 38.950 38.000 -0.071 0.000 1.389 287 I HN 0.683 nan 8.210 nan 0.000 0.484 288 N N 4.048 122.726 118.700 -0.037 0.000 2.678 288 N HA -0.139 4.601 4.740 0.000 0.000 0.268 288 N C -2.309 173.179 175.510 -0.036 0.000 1.010 288 N CA 0.252 53.283 53.050 -0.031 0.000 0.784 288 N CB -1.343 37.127 38.487 -0.029 0.000 0.905 288 N HN 0.399 nan 8.380 nan 0.000 0.552 289 P HA 0.267 nan 4.420 nan 0.000 0.272 289 P C -2.356 174.926 177.300 -0.030 0.000 1.223 289 P CA -0.954 62.123 63.100 -0.039 0.000 0.784 289 P CB 0.158 31.836 31.700 -0.037 0.000 0.923 290 P HA 0.105 nan 4.420 nan 0.000 0.276 290 P C 0.959 178.246 177.300 -0.022 0.000 1.243 290 P CA -0.286 62.798 63.100 -0.026 0.000 0.768 290 P CB 0.439 32.123 31.700 -0.027 0.000 0.856 291 K N 2.215 122.604 120.400 -0.018 0.000 2.127 291 K HA -0.265 4.055 4.320 0.000 0.000 0.212 291 K C 1.727 178.319 176.600 -0.014 0.000 1.050 291 K CA 2.220 58.499 56.287 -0.014 0.000 0.929 291 K CB -1.336 31.157 32.500 -0.012 0.000 0.715 291 K HN 0.409 nan 8.250 nan 0.000 0.457 292 G N 1.780 110.571 108.800 -0.014 0.000 2.770 292 G HA2 -0.160 3.800 3.960 0.000 0.000 0.212 292 G HA3 -0.160 3.800 3.960 0.000 0.000 0.212 292 G C 0.023 174.915 174.900 -0.013 0.000 1.357 292 G CA 0.433 45.526 45.100 -0.013 0.000 0.837 292 G HN 0.457 nan 8.290 nan 0.000 0.610 293 E N 1.101 121.291 120.200 -0.017 0.000 2.461 293 E HA 0.088 4.438 4.350 0.000 0.000 0.263 293 E C 0.294 176.882 176.600 -0.019 0.000 1.143 293 E CA 0.439 56.828 56.400 -0.018 0.000 0.994 293 E CB -0.410 29.276 29.700 -0.024 0.000 0.973 293 E HN 0.398 nan 8.360 nan 0.000 0.457 294 T N -1.118 113.426 114.554 -0.017 0.000 2.909 294 T HA 0.366 4.716 4.350 0.000 0.000 0.289 294 T C -2.309 172.376 174.700 -0.025 0.000 1.005 294 T CA -1.890 60.201 62.100 -0.015 0.000 1.084 294 T CB 0.630 69.495 68.868 -0.004 0.000 0.975 294 T HN 0.164 nan 8.240 nan 0.000 0.509 295 P HA 0.189 nan 4.420 nan 0.000 0.267 295 P C -0.166 177.110 177.300 -0.041 0.000 1.209 295 P CA -0.378 62.701 63.100 -0.035 0.000 0.763 295 P CB 0.289 31.975 31.700 -0.022 0.000 0.816 296 L N 3.807 124.983 121.223 -0.079 0.000 2.455 296 L HA 0.205 4.546 4.340 0.000 0.000 0.272 296 L C 0.991 177.801 176.870 -0.100 0.000 1.174 296 L CA 0.491 55.255 54.840 -0.126 0.000 0.869 296 L CB -0.077 41.853 42.059 -0.214 0.000 1.130 296 L HN 0.511 nan 8.230 nan 0.000 0.474 297 K N 3.589 123.954 120.400 -0.057 0.000 2.571 297 K HA 0.345 4.665 4.320 0.000 0.000 0.252 297 K C -2.289 174.438 176.600 0.212 0.000 0.956 297 K CA -0.714 55.601 56.287 0.047 0.000 0.822 297 K CB 1.670 34.223 32.500 0.088 0.000 1.286 297 K HN 0.302 nan 8.250 nan 0.000 0.439 298 W N 4.609 125.946 121.300 0.061 0.000 2.739 298 W HA 0.534 5.194 4.660 0.000 0.000 0.331 298 W C -1.251 175.280 176.519 0.021 0.000 1.049 298 W CA -1.009 56.351 57.345 0.025 0.000 1.234 298 W CB 1.676 31.142 29.460 0.011 0.000 1.404 298 W HN 0.506 nan 8.180 nan 0.000 0.477 299 L N 4.964 126.304 121.223 0.194 0.000 2.343 299 L HA 0.624 4.964 4.340 0.000 0.000 0.278 299 L C -1.146 175.728 176.870 0.007 0.000 0.996 299 L CA -0.371 54.545 54.840 0.126 0.000 0.831 299 L CB 0.873 43.022 42.059 0.150 0.000 1.232 299 L HN 0.274 nan 8.230 nan 0.000 0.413 300 L N 5.177 126.398 121.223 -0.004 0.000 2.341 300 L HA 0.625 4.965 4.340 0.000 0.000 0.267 300 L C -0.996 175.879 176.870 0.008 0.000 1.009 300 L CA -0.862 53.924 54.840 -0.090 0.000 0.819 300 L CB 2.011 43.969 42.059 -0.167 0.000 1.323 300 L HN 0.464 nan 8.230 nan 0.000 0.425 301 L N 0.875 122.124 121.223 0.043 0.000 2.341 301 L HA 0.829 5.169 4.340 0.000 0.000 0.278 301 L C -0.223 176.790 176.870 0.237 0.000 1.005 301 L CA -0.304 54.627 54.840 0.151 0.000 0.818 301 L CB 1.783 43.959 42.059 0.195 0.000 1.259 301 L HN 0.634 nan 8.230 nan 0.000 0.418 302 T N -0.911 113.695 114.554 0.087 0.000 2.762 302 T HA 0.296 4.646 4.350 0.000 0.000 0.301 302 T C 0.655 175.028 174.700 -0.544 0.000 1.299 302 T CA 0.215 62.146 62.100 -0.281 0.000 1.005 302 T CB 1.768 70.534 68.868 -0.170 0.000 1.377 302 T HN 0.687 nan 8.240 nan 0.000 0.504 303 S N 0.411 115.506 115.700 -1.009 0.000 2.458 303 S HA 0.208 4.678 4.470 0.000 0.000 0.223 303 S C 0.578 174.991 174.600 -0.311 0.000 1.019 303 S CA -0.094 57.717 58.200 -0.649 0.000 0.937 303 S CB -0.181 62.590 63.200 -0.715 0.000 0.788 303 S HN 0.699 nan 8.310 nan 0.000 0.511 304 E N 2.996 123.033 120.200 -0.271 0.000 2.408 304 E HA 0.295 4.645 4.350 0.000 0.000 0.259 304 E C -2.584 173.965 176.600 -0.085 0.000 1.110 304 E CA -2.355 53.964 56.400 -0.136 0.000 0.929 304 E CB -0.389 29.256 29.700 -0.092 0.000 0.971 304 E HN 0.208 nan 8.360 nan 0.000 0.438 305 P HA -0.022 nan 4.420 nan 0.000 0.268 305 P C 0.518 177.810 177.300 -0.012 0.000 1.205 305 P CA 0.285 63.369 63.100 -0.027 0.000 0.771 305 P CB 0.504 32.194 31.700 -0.017 0.000 0.858 306 V N -0.627 119.285 119.914 -0.003 0.000 3.392 306 V HA 0.154 4.274 4.120 0.000 0.000 0.294 306 V C 1.648 177.749 176.094 0.012 0.000 1.561 306 V CA 0.169 62.474 62.300 0.009 0.000 1.056 306 V CB -0.422 31.408 31.823 0.011 0.000 0.882 306 V HN 0.375 nan 8.190 nan 0.000 0.440 307 E N 2.972 123.177 120.200 0.008 0.000 2.021 307 E HA -0.146 4.205 4.350 0.000 0.000 0.200 307 E C 1.525 178.131 176.600 0.011 0.000 1.015 307 E CA 2.059 58.465 56.400 0.009 0.000 0.824 307 E CB -0.074 29.631 29.700 0.007 0.000 0.762 307 E HN 0.891 nan 8.360 nan 0.000 0.454 308 S N -0.610 115.097 115.700 0.012 0.000 2.681 308 S HA 0.060 4.530 4.470 0.000 0.000 0.270 308 S C 1.136 175.748 174.600 0.021 0.000 1.209 308 S CA -0.478 57.731 58.200 0.015 0.000 0.988 308 S CB 1.342 64.551 63.200 0.014 0.000 1.006 308 S HN 0.342 nan 8.310 nan 0.000 0.558 309 L N 1.095 122.333 121.223 0.025 0.000 2.093 309 L HA 0.129 4.469 4.340 0.000 0.000 0.208 309 L C 2.558 179.448 176.870 0.033 0.000 1.085 309 L CA 2.202 57.062 54.840 0.034 0.000 0.755 309 L CB -1.343 40.739 42.059 0.037 0.000 0.904 309 L HN 0.912 nan 8.230 nan 0.000 0.435 310 A N -0.722 122.114 122.820 0.027 0.000 1.902 310 A HA -0.266 4.055 4.320 0.000 0.000 0.217 310 A C 2.158 179.758 177.584 0.026 0.000 1.181 310 A CA 1.907 53.960 52.037 0.026 0.000 0.623 310 A CB -0.622 18.392 19.000 0.022 0.000 0.818 310 A HN 0.685 nan 8.150 nan 0.000 0.443 311 Q N -0.528 119.286 119.800 0.023 0.000 2.084 311 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 311 Q C 2.356 178.373 176.000 0.028 0.000 0.978 311 Q CA 1.444 57.260 55.803 0.022 0.000 0.844 311 Q CB -0.423 28.323 28.738 0.014 0.000 0.898 311 Q HN 0.670 nan 8.270 nan 0.000 0.426 312 A N 0.913 123.752 122.820 0.031 0.000 1.969 312 A HA -0.085 4.235 4.320 0.000 0.000 0.218 312 A C 2.071 179.679 177.584 0.041 0.000 1.169 312 A CA 0.852 52.914 52.037 0.042 0.000 0.635 312 A CB -0.475 18.554 19.000 0.048 0.000 0.810 312 A HN 0.261 nan 8.150 nan 0.000 0.445 313 L N -1.067 120.170 121.223 0.022 0.000 2.156 313 L HA -0.123 4.217 4.340 0.000 0.000 0.208 313 L C 2.663 179.537 176.870 0.008 0.000 1.095 313 L CA 1.241 56.066 54.840 -0.025 0.000 0.770 313 L CB -0.350 41.688 42.059 -0.035 0.000 0.914 313 L HN 0.353 nan 8.230 nan 0.000 0.439 314 R N 0.454 120.979 120.500 0.042 0.000 2.083 314 R HA -0.143 4.197 4.340 0.000 0.000 0.237 314 R C 2.042 178.403 176.300 0.101 0.000 1.137 314 R CA 1.886 58.034 56.100 0.079 0.000 0.951 314 R CB -1.070 29.268 30.300 0.064 0.000 0.851 314 R HN 0.101 nan 8.270 nan 0.000 0.434 315 V N 0.979 120.941 119.914 0.080 0.000 2.282 315 V HA -0.274 3.847 4.120 0.000 0.000 0.249 315 V C 2.362 178.543 176.094 0.144 0.000 1.057 315 V CA 1.920 64.277 62.300 0.094 0.000 1.032 315 V CB -0.507 31.353 31.823 0.062 0.000 0.645 315 V HN 0.297 nan 8.190 nan 0.000 0.447 316 I N 0.194 120.846 120.570 0.137 0.000 2.264 316 I HA -0.222 3.948 4.170 0.000 0.000 0.248 316 I C 2.312 178.571 176.117 0.236 0.000 1.111 316 I CA 1.939 63.374 61.300 0.226 0.000 1.382 316 I CB -1.151 36.864 38.000 0.023 0.000 1.060 316 I HN 0.419 nan 8.210 nan 0.000 0.418 317 D N 0.913 121.390 120.400 0.129 0.000 2.103 317 D HA -0.104 4.536 4.640 0.000 0.000 0.199 317 D C 2.335 178.761 176.300 0.210 0.000 0.978 317 D CA 0.909 54.985 54.000 0.126 0.000 0.829 317 D CB 0.039 40.922 40.800 0.139 0.000 0.981 317 D HN 0.231 nan 8.370 nan 0.000 0.464 318 I N -0.204 120.503 120.570 0.227 0.000 2.118 318 I HA -0.327 3.843 4.170 0.000 0.000 0.241 318 I C 2.135 178.379 176.117 0.212 0.000 1.070 318 I CA 1.235 62.681 61.300 0.243 0.000 1.327 318 I CB -0.467 37.657 38.000 0.206 0.000 1.034 318 I HN 0.132 nan 8.210 nan 0.000 0.405 319 Y N 1.702 122.030 120.300 0.047 0.000 2.274 319 Y HA -0.246 4.304 4.550 0.000 0.000 0.290 319 Y C 2.689 178.548 175.900 -0.069 0.000 1.145 319 Y CA 1.861 59.910 58.100 -0.085 0.000 1.203 319 Y CB -0.514 37.758 38.460 -0.313 0.000 0.984 319 Y HN 0.082 nan 8.280 nan 0.000 0.533 320 T N -0.963 113.656 114.554 0.109 0.000 2.897 320 T HA -0.204 4.146 4.350 0.000 0.000 0.271 320 T C 0.894 175.409 174.700 -0.308 0.000 1.084 320 T CA 1.806 63.936 62.100 0.050 0.000 1.123 320 T CB -0.418 68.443 68.868 -0.011 0.000 0.865 320 T HN 0.503 nan 8.240 nan 0.000 0.496 321 H N -0.074 118.904 119.070 -0.153 0.000 2.539 321 H HA 0.272 4.828 4.556 0.000 0.000 0.267 321 H C 2.202 177.460 175.328 -0.118 0.000 0.982 321 H CA 0.109 56.060 56.048 -0.162 0.000 1.146 321 H CB 0.097 29.700 29.762 -0.266 0.000 1.382 321 H HN 0.096 nan 8.280 nan 0.000 0.577 322 R N 0.181 120.576 120.500 -0.174 0.000 2.120 322 R HA -0.185 4.155 4.340 0.000 0.000 0.234 322 R C 1.559 177.806 176.300 -0.089 0.000 1.123 322 R CA 1.041 57.013 56.100 -0.213 0.000 0.975 322 R CB -0.343 29.616 30.300 -0.567 0.000 0.866 322 R HN 0.570 nan 8.270 nan 0.000 0.446 323 W N 1.866 123.065 121.300 -0.169 0.000 2.424 323 W HA -0.219 4.441 4.660 0.000 0.000 0.264 323 W C 1.704 178.197 176.519 -0.043 0.000 1.229 323 W CA 1.303 58.602 57.345 -0.077 0.000 1.208 323 W CB -0.095 29.341 29.460 -0.041 0.000 1.127 323 W HN 0.118 nan 8.180 nan 0.000 0.588 324 R N 1.020 121.550 120.500 0.050 0.000 2.139 324 R HA -0.211 4.129 4.340 0.000 0.000 0.243 324 R C 2.101 178.324 176.300 -0.127 0.000 1.145 324 R CA 1.784 57.892 56.100 0.013 0.000 0.976 324 R CB -1.179 29.138 30.300 0.027 0.000 0.866 324 R HN 0.318 nan 8.270 nan 0.000 0.449 325 I N 0.416 120.840 120.570 -0.243 0.000 2.493 325 I HA -0.192 3.979 4.170 0.000 0.000 0.254 325 I C 1.267 177.008 176.117 -0.626 0.000 1.160 325 I CA 1.291 62.369 61.300 -0.370 0.000 1.445 325 I CB -0.007 37.784 38.000 -0.349 0.000 1.086 325 I HN 0.244 nan 8.210 nan 0.000 0.433 326 E N 0.597 120.390 120.200 -0.679 0.000 2.152 326 E HA -0.207 4.143 4.350 0.000 0.000 0.192 326 E C 1.880 178.316 176.600 -0.274 0.000 0.983 326 E CA 1.049 57.050 56.400 -0.665 0.000 0.818 326 E CB -0.211 28.619 29.700 -1.450 0.000 0.758 326 E HN 0.661 nan 8.360 nan 0.000 0.467 327 E N 0.427 120.538 120.200 -0.149 0.000 2.106 327 E HA -0.144 4.206 4.350 0.000 0.000 0.192 327 E C 1.958 178.561 176.600 0.006 0.000 0.984 327 E CA 0.662 57.124 56.400 0.104 0.000 0.806 327 E CB -0.323 29.498 29.700 0.202 0.000 0.750 327 E HN 0.183 nan 8.360 nan 0.000 0.458 328 F N 1.913 121.721 119.950 -0.237 0.000 2.134 328 F HA -0.193 4.334 4.527 0.000 0.000 0.299 328 F C 1.957 177.706 175.800 -0.085 0.000 1.097 328 F CA 1.823 59.663 58.000 -0.267 0.000 1.264 328 F CB -0.475 38.314 39.000 -0.353 0.000 1.001 328 F HN 0.021 nan 8.300 nan 0.000 0.479 329 H N -0.276 118.613 119.070 -0.301 0.000 2.319 329 H HA -0.184 4.372 4.556 0.000 0.000 0.299 329 H C 2.303 177.505 175.328 -0.210 0.000 1.092 329 H CA 1.634 57.491 56.048 -0.318 0.000 1.302 329 H CB -0.170 29.515 29.762 -0.128 0.000 1.373 329 H HN 0.254 nan 8.280 nan 0.000 0.497 330 K N 0.770 121.208 120.400 0.064 0.000 2.097 330 K HA -0.059 4.261 4.320 0.000 0.000 0.205 330 K C 2.376 179.073 176.600 0.162 0.000 1.050 330 K CA 0.811 57.181 56.287 0.138 0.000 0.938 330 K CB -0.038 32.622 32.500 0.267 0.000 0.718 330 K HN 0.230 nan 8.250 nan 0.000 0.442 331 A N 0.346 123.150 122.820 -0.027 0.000 2.024 331 A HA -0.181 4.139 4.320 0.000 0.000 0.220 331 A C 1.729 179.196 177.584 -0.195 0.000 1.164 331 A CA 1.205 52.995 52.037 -0.410 0.000 0.643 331 A CB -0.754 17.718 19.000 -0.881 0.000 0.806 331 A HN 0.694 nan 8.150 nan 0.000 0.451 332 W N 0.434 121.464 121.300 -0.451 0.000 2.658 332 W HA 0.140 4.800 4.660 0.000 0.000 0.263 332 W C 1.673 178.055 176.519 -0.228 0.000 1.274 332 W CA 0.927 58.032 57.345 -0.399 0.000 1.343 332 W CB 0.005 29.055 29.460 -0.682 0.000 1.106 332 W HN 0.295 nan 8.180 nan 0.000 0.615 333 K N -1.237 119.115 120.400 -0.080 0.000 2.183 333 K HA 0.053 4.373 4.320 0.000 0.000 0.218 333 K C 2.032 178.604 176.600 -0.047 0.000 1.025 333 K CA 1.410 57.594 56.287 -0.171 0.000 0.944 333 K CB -0.811 31.557 32.500 -0.220 0.000 0.936 333 K HN -0.347 nan 8.250 nan 0.000 0.460 334 T N 0.983 115.546 114.554 0.015 0.000 2.607 334 T HA -0.189 4.161 4.350 0.000 0.000 0.267 334 T C 1.798 176.578 174.700 0.133 0.000 1.049 334 T CA 1.869 64.013 62.100 0.073 0.000 1.162 334 T CB -0.874 68.063 68.868 0.115 0.000 0.863 334 T HN 0.519 nan 8.240 nan 0.000 0.424 335 G N 1.025 109.972 108.800 0.244 0.000 2.701 335 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 335 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 335 G C 1.770 176.691 174.900 0.036 0.000 1.297 335 G CA 1.089 46.326 45.100 0.229 0.000 0.807 335 G HN 0.606 nan 8.290 nan 0.000 0.608 336 A N -0.714 122.103 122.820 -0.005 0.000 2.119 336 A HA 0.409 4.729 4.320 0.000 0.000 0.217 336 A C 2.066 179.671 177.584 0.035 0.000 1.153 336 A CA 1.576 53.615 52.037 0.004 0.000 0.692 336 A CB -0.561 18.487 19.000 0.080 0.000 0.799 336 A HN 2.010 nan 8.150 nan 0.000 0.458 337 G N -2.119 106.693 108.800 0.020 0.000 2.142 337 G HA2 0.014 3.974 3.960 0.000 0.000 0.225 337 G HA3 0.014 3.974 3.960 0.000 0.000 0.225 337 G C 1.039 175.932 174.900 -0.011 0.000 1.015 337 G CA 0.949 46.053 45.100 0.007 0.000 0.716 337 G HN 1.331 nan 8.290 nan 0.000 0.508 338 A N 0.061 122.828 122.820 -0.088 0.000 1.892 338 A HA -0.025 4.295 4.320 0.000 0.000 0.218 338 A C 1.915 179.452 177.584 -0.079 0.000 1.188 338 A CA 2.167 54.102 52.037 -0.171 0.000 0.631 338 A CB -0.280 18.295 19.000 -0.709 0.000 0.822 338 A HN 0.623 nan 8.150 nan 0.000 0.447 339 E N -1.208 118.869 120.200 -0.204 0.000 2.489 339 E HA 0.029 4.379 4.350 0.000 0.000 0.193 339 E C 1.729 178.283 176.600 -0.077 0.000 1.057 339 E CA -0.098 56.136 56.400 -0.277 0.000 0.866 339 E CB 0.070 29.505 29.700 -0.442 0.000 0.916 339 E HN 0.507 nan 8.360 nan 0.000 0.500 340 R N 0.604 121.098 120.500 -0.011 0.000 2.297 340 R HA 0.046 4.386 4.340 0.000 0.000 0.197 340 R C 0.356 176.689 176.300 0.055 0.000 0.943 340 R CA 0.143 56.249 56.100 0.010 0.000 1.038 340 R CB 0.338 30.640 30.300 0.002 0.000 0.957 340 R HN 0.093 nan 8.270 nan 0.000 0.484 341 Q N 0.778 120.660 119.800 0.137 0.000 2.394 341 Q HA 0.085 4.425 4.340 0.000 0.000 0.248 341 Q C 0.340 176.363 176.000 0.038 0.000 0.992 341 Q CA 0.399 56.271 55.803 0.115 0.000 0.888 341 Q CB 0.808 29.633 28.738 0.144 0.000 1.257 341 Q HN -0.095 nan 8.270 nan 0.000 0.462 342 R N 1.495 121.962 120.500 -0.055 0.000 2.734 342 R HA 0.268 4.608 4.340 0.000 0.000 0.395 342 R C -0.512 175.772 176.300 -0.026 0.000 1.096 342 R CA -0.545 55.377 56.100 -0.297 0.000 1.071 342 R CB -0.054 30.066 30.300 -0.301 0.000 1.348 342 R HN 0.557 nan 8.270 nan 0.000 0.600 343 M N 0.483 120.149 119.600 0.109 0.000 2.252 343 M HA 0.025 4.505 4.480 0.000 0.000 0.333 343 M C 1.213 177.624 176.300 0.186 0.000 1.111 343 M CA 0.826 56.210 55.300 0.140 0.000 1.140 343 M CB 0.493 33.162 32.600 0.115 0.000 1.538 343 M HN 0.068 nan 8.290 nan 0.000 0.448 344 E N 0.705 120.977 120.200 0.121 0.000 2.465 344 E HA 0.056 4.406 4.350 0.000 0.000 0.191 344 E C -0.556 176.062 176.600 0.031 0.000 1.053 344 E CA 0.260 56.716 56.400 0.093 0.000 0.869 344 E CB 0.300 30.042 29.700 0.071 0.000 0.977 344 E HN 0.436 nan 8.360 nan 0.000 0.483 345 E N -0.316 119.903 120.200 0.033 0.000 2.308 345 E HA 0.136 4.486 4.350 0.000 0.000 0.275 345 E C -2.211 174.413 176.600 0.040 0.000 0.890 345 E CA -2.159 54.248 56.400 0.012 0.000 0.754 345 E CB 1.657 31.365 29.700 0.013 0.000 1.207 345 E HN -0.212 nan 8.360 nan 0.000 0.426 346 P HA -0.209 nan 4.420 nan 0.000 0.218 346 P C 0.589 178.052 177.300 0.271 0.000 1.154 346 P CA 1.475 64.668 63.100 0.155 0.000 0.872 346 P CB 0.404 32.148 31.700 0.073 0.000 0.790 347 D N -1.716 118.760 120.400 0.127 0.000 2.149 347 D HA -0.092 4.548 4.640 0.000 0.000 0.201 347 D C 1.688 177.990 176.300 0.004 0.000 0.972 347 D CA 0.791 54.823 54.000 0.054 0.000 0.835 347 D CB -0.827 39.977 40.800 0.006 0.000 0.966 347 D HN 0.121 nan 8.370 nan 0.000 0.476 348 N N 0.625 119.341 118.700 0.027 0.000 2.084 348 N HA -0.112 4.628 4.740 0.000 0.000 0.190 348 N C 1.795 177.328 175.510 0.039 0.000 1.030 348 N CA 0.321 53.385 53.050 0.023 0.000 0.849 348 N CB -0.491 38.027 38.487 0.052 0.000 1.012 348 N HN 0.136 nan 8.380 nan 0.000 0.423 349 L N 1.859 123.129 121.223 0.077 0.000 2.017 349 L HA -0.104 4.237 4.340 0.000 0.000 0.208 349 L C 2.182 179.072 176.870 0.033 0.000 1.073 349 L CA 1.767 56.660 54.840 0.089 0.000 0.745 349 L CB -0.920 41.228 42.059 0.148 0.000 0.894 349 L HN 0.274 nan 8.230 nan 0.000 0.432 350 E N -0.848 119.320 120.200 -0.053 0.000 2.153 350 E HA -0.255 4.095 4.350 0.000 0.000 0.194 350 E C 2.332 178.746 176.600 -0.309 0.000 0.988 350 E CA 0.962 57.118 56.400 -0.406 0.000 0.811 350 E CB -0.078 29.256 29.700 -0.609 0.000 0.746 350 E HN 0.459 nan 8.360 nan 0.000 0.466 351 R N -0.442 119.959 120.500 -0.166 0.000 2.115 351 R HA -0.107 4.233 4.340 0.000 0.000 0.230 351 R C 2.335 178.646 176.300 0.018 0.000 1.111 351 R CA 1.430 57.467 56.100 -0.104 0.000 0.976 351 R CB -0.136 30.099 30.300 -0.107 0.000 0.870 351 R HN 0.250 nan 8.270 nan 0.000 0.445 352 M N 0.118 119.746 119.600 0.045 0.000 2.098 352 M HA -0.079 4.401 4.480 0.000 0.000 0.262 352 M C 1.836 178.238 176.300 0.171 0.000 1.072 352 M CA 1.639 56.999 55.300 0.100 0.000 1.133 352 M CB -0.128 32.521 32.600 0.081 0.000 1.344 352 M HN -0.120 nan 8.290 nan 0.000 0.414 353 V N 0.067 120.102 119.914 0.203 0.000 2.594 353 V HA -0.223 3.897 4.120 0.000 0.000 0.253 353 V C 2.277 178.708 176.094 0.561 0.000 1.069 353 V CA 1.904 64.427 62.300 0.370 0.000 1.082 353 V CB -1.260 30.763 31.823 0.333 0.000 0.680 353 V HN 0.549 nan 8.190 nan 0.000 0.469 354 S N 0.004 115.928 115.700 0.373 0.000 2.383 354 S HA -0.052 4.418 4.470 0.000 0.000 0.227 354 S C 1.851 176.682 174.600 0.385 0.000 1.026 354 S CA 1.386 59.798 58.200 0.353 0.000 0.981 354 S CB -0.269 62.963 63.200 0.053 0.000 0.818 354 S HN 0.546 nan 8.310 nan 0.000 0.472 355 I N 1.305 122.063 120.570 0.315 0.000 2.439 355 I HA -0.088 4.082 4.170 0.000 0.000 0.251 355 I C 1.756 178.133 176.117 0.432 0.000 1.139 355 I CA 0.819 62.336 61.300 0.361 0.000 1.438 355 I CB -0.281 37.804 38.000 0.141 0.000 1.085 355 I HN 0.210 nan 8.210 nan 0.000 0.427 356 L N 0.381 121.830 121.223 0.378 0.000 2.265 356 L HA -0.171 4.169 4.340 0.000 0.000 0.215 356 L C 2.706 179.716 176.870 0.234 0.000 1.117 356 L CA 1.262 56.321 54.840 0.365 0.000 0.782 356 L CB -0.684 41.617 42.059 0.403 0.000 0.914 356 L HN 0.377 nan 8.230 nan 0.000 0.441 357 S N -0.187 115.521 115.700 0.013 0.000 2.399 357 S HA -0.160 4.310 4.470 0.000 0.000 0.231 357 S C 1.798 176.151 174.600 -0.411 0.000 1.022 357 S CA 0.929 58.680 58.200 -0.749 0.000 0.983 357 S CB -0.722 61.788 63.200 -1.150 0.000 0.803 357 S HN 0.373 nan 8.310 nan 0.000 0.480 358 F N 1.643 121.674 119.950 0.135 0.000 2.259 358 F HA 0.065 4.592 4.527 0.000 0.000 0.298 358 F C 2.514 178.480 175.800 0.276 0.000 1.088 358 F CA 0.622 58.778 58.000 0.259 0.000 1.358 358 F CB -0.462 38.771 39.000 0.389 0.000 1.040 358 F HN 0.076 nan 8.300 nan 0.000 0.505 359 V N 0.042 120.143 119.914 0.312 0.000 2.427 359 V HA -0.281 3.840 4.120 0.000 0.000 0.248 359 V C 2.592 178.594 176.094 -0.153 0.000 1.051 359 V CA 1.619 63.901 62.300 -0.031 0.000 1.048 359 V CB -1.373 30.439 31.823 -0.018 0.000 0.666 359 V HN 0.352 nan 8.190 nan 0.000 0.456 360 A N 0.068 122.828 122.820 -0.101 0.000 1.883 360 A HA -0.183 4.137 4.320 0.000 0.000 0.217 360 A C 2.433 179.912 177.584 -0.177 0.000 1.186 360 A CA 2.278 54.200 52.037 -0.192 0.000 0.624 360 A CB -0.781 18.078 19.000 -0.236 0.000 0.822 360 A HN 0.327 nan 8.150 nan 0.000 0.444 361 V N -0.047 119.840 119.914 -0.045 0.000 2.261 361 V HA -0.289 3.831 4.120 0.000 0.000 0.246 361 V C 2.651 178.671 176.094 -0.123 0.000 1.047 361 V CA 2.411 64.675 62.300 -0.060 0.000 1.015 361 V CB -0.819 30.991 31.823 -0.023 0.000 0.642 361 V HN 0.702 nan 8.190 nan 0.000 0.446 362 R N -0.237 120.183 120.500 -0.132 0.000 2.113 362 R HA -0.207 4.133 4.340 0.000 0.000 0.244 362 R C 2.304 178.437 176.300 -0.277 0.000 1.142 362 R CA 1.944 57.883 56.100 -0.269 0.000 0.953 362 R CB -0.439 29.494 30.300 -0.613 0.000 0.860 362 R HN 0.455 nan 8.270 nan 0.000 0.438 363 L N 0.493 121.518 121.223 -0.330 0.000 2.081 363 L HA -0.245 4.095 4.340 0.000 0.000 0.212 363 L C 2.424 179.131 176.870 -0.272 0.000 1.080 363 L CA 1.298 55.951 54.840 -0.312 0.000 0.754 363 L CB -0.349 41.397 42.059 -0.521 0.000 0.893 363 L HN 0.343 nan 8.230 nan 0.000 0.433 364 L N -1.124 119.891 121.223 -0.347 0.000 2.027 364 L HA -0.223 4.117 4.340 0.000 0.000 0.206 364 L C 2.637 179.434 176.870 -0.122 0.000 1.074 364 L CA 1.234 55.912 54.840 -0.270 0.000 0.745 364 L CB -0.516 41.402 42.059 -0.235 0.000 0.898 364 L HN 0.306 nan 8.230 nan 0.000 0.433 365 Q N -0.261 119.459 119.800 -0.132 0.000 2.181 365 Q HA -0.263 4.077 4.340 0.000 0.000 0.205 365 Q C 2.212 178.125 176.000 -0.145 0.000 0.980 365 Q CA 1.363 57.097 55.803 -0.115 0.000 0.862 365 Q CB -0.292 28.380 28.738 -0.110 0.000 0.905 365 Q HN 0.316 nan 8.270 nan 0.000 0.429 366 L N 1.467 122.595 121.223 -0.158 0.000 1.997 366 L HA -0.292 4.048 4.340 0.000 0.000 0.216 366 L C 2.498 179.280 176.870 -0.146 0.000 1.074 366 L CA 2.089 56.802 54.840 -0.210 0.000 0.763 366 L CB -0.452 41.573 42.059 -0.056 0.000 0.890 366 L HN 0.171 nan 8.230 nan 0.000 0.434 367 R N -0.442 120.087 120.500 0.047 0.000 2.092 367 R HA -0.167 4.173 4.340 0.000 0.000 0.231 367 R C 1.991 178.363 176.300 0.121 0.000 1.119 367 R CA 1.707 57.920 56.100 0.187 0.000 0.970 367 R CB -0.608 29.852 30.300 0.266 0.000 0.864 367 R HN 0.530 nan 8.270 nan 0.000 0.440 368 E N 1.056 121.272 120.200 0.026 0.000 2.130 368 E HA -0.176 4.174 4.350 0.000 0.000 0.196 368 E C 1.851 178.412 176.600 -0.065 0.000 0.998 368 E CA 1.851 58.250 56.400 -0.002 0.000 0.806 368 E CB -0.070 29.614 29.700 -0.028 0.000 0.738 368 E HN 0.547 nan 8.360 nan 0.000 0.459 369 S N -0.529 115.045 115.700 -0.210 0.000 2.595 369 S HA -0.056 4.414 4.470 0.000 0.000 0.235 369 S C 1.199 175.562 174.600 -0.395 0.000 0.974 369 S CA 0.536 58.518 58.200 -0.363 0.000 0.942 369 S CB -0.220 62.638 63.200 -0.570 0.000 0.766 369 S HN 0.245 nan 8.310 nan 0.000 0.536 370 F N 0.486 120.442 119.950 0.010 0.000 2.706 370 F HA 0.314 4.841 4.527 0.000 0.000 0.313 370 F C 0.947 176.746 175.800 -0.002 0.000 1.096 370 F CA -0.646 57.390 58.000 0.059 0.000 1.219 370 F CB 0.812 39.927 39.000 0.192 0.000 1.051 370 F HN 0.107 nan 8.300 nan 0.000 0.568 371 T N 2.124 116.743 114.554 0.107 0.000 2.909 371 T HA 0.283 4.633 4.350 0.000 0.000 0.286 371 T C -1.859 172.824 174.700 -0.028 0.000 1.002 371 T CA -1.129 60.940 62.100 -0.052 0.000 1.074 371 T CB 1.287 70.135 68.868 -0.032 0.000 0.984 371 T HN -0.189 nan 8.240 nan 0.000 0.495 392 S N -0.589 115.166 115.700 0.091 0.000 2.651 392 S HA 0.705 5.175 4.470 0.000 0.000 0.291 392 S C 0.761 175.452 174.600 0.150 0.000 1.141 392 S CA 0.188 58.454 58.200 0.111 0.000 1.027 392 S CB 1.612 64.861 63.200 0.082 0.000 1.043 392 S HN 0.795 nan 8.310 nan 0.000 0.530 393 A N 2.051 124.993 122.820 0.203 0.000 1.917 393 A HA 0.014 4.335 4.320 0.000 0.000 0.219 393 A C 2.173 179.878 177.584 0.201 0.000 1.182 393 A CA 2.218 54.406 52.037 0.251 0.000 0.633 393 A CB -1.966 17.265 19.000 0.385 0.000 0.819 393 A HN 1.366 nan 8.150 nan 0.000 0.448 394 E N -0.265 120.033 120.200 0.163 0.000 2.520 394 E HA 0.071 4.421 4.350 0.000 0.000 0.201 394 E C 1.533 178.202 176.600 0.114 0.000 1.122 394 E CA 1.304 57.785 56.400 0.135 0.000 0.896 394 E CB -1.506 28.257 29.700 0.105 0.000 0.891 394 E HN 0.765 nan 8.360 nan 0.000 0.533 395 T N -0.585 114.040 114.554 0.117 0.000 2.701 395 T HA -0.100 4.250 4.350 0.000 0.000 0.263 395 T C 2.086 176.843 174.700 0.094 0.000 1.040 395 T CA 1.385 63.540 62.100 0.092 0.000 1.147 395 T CB -0.070 68.850 68.868 0.088 0.000 0.865 395 T HN 0.325 nan 8.240 nan 0.000 0.426 396 V N 0.612 120.604 119.914 0.131 0.000 2.426 396 V HA 0.232 4.352 4.120 0.000 0.000 0.242 396 V C 1.269 177.474 176.094 0.185 0.000 1.036 396 V CA 0.739 63.124 62.300 0.143 0.000 1.044 396 V CB -0.303 31.652 31.823 0.220 0.000 0.688 396 V HN 0.321 nan 8.190 nan 0.000 0.462 397 L N 0.257 121.614 121.223 0.224 0.000 2.469 397 L HA 0.391 4.731 4.340 0.000 0.000 0.253 397 L C 0.602 177.572 176.870 0.167 0.000 1.143 397 L CA -0.099 54.880 54.840 0.230 0.000 0.804 397 L CB 1.076 43.273 42.059 0.231 0.000 1.214 397 L HN 0.305 nan 8.230 nan 0.000 0.476 398 T N -3.166 111.479 114.554 0.152 0.000 2.929 398 T HA 0.325 4.675 4.350 0.000 0.000 0.284 398 T C -1.884 172.873 174.700 0.094 0.000 1.014 398 T CA -1.985 60.182 62.100 0.112 0.000 1.051 398 T CB 1.715 70.643 68.868 0.099 0.000 1.028 398 T HN 0.329 nan 8.240 nan 0.000 0.485 399 P HA -0.129 nan 4.420 nan 0.000 0.216 399 P C 0.908 178.254 177.300 0.077 0.000 1.154 399 P CA 1.318 64.469 63.100 0.085 0.000 0.865 399 P CB 0.098 31.850 31.700 0.086 0.000 0.789 400 D N -0.038 120.410 120.400 0.081 0.000 2.103 400 D HA -0.126 4.515 4.640 0.000 0.000 0.199 400 D C 2.086 178.259 176.300 -0.212 0.000 0.978 400 D CA 1.088 55.124 54.000 0.059 0.000 0.829 400 D CB -0.351 40.577 40.800 0.214 0.000 0.981 400 D HN 0.450 nan 8.370 nan 0.000 0.464 401 E N 0.884 121.021 120.200 -0.104 0.000 2.031 401 E HA -0.162 4.188 4.350 0.000 0.000 0.193 401 E C 2.377 178.933 176.600 -0.073 0.000 0.994 401 E CA 0.791 57.101 56.400 -0.150 0.000 0.800 401 E CB -0.839 28.818 29.700 -0.071 0.000 0.752 401 E HN 0.145 nan 8.360 nan 0.000 0.447 402 C N 1.501 120.826 119.300 0.042 0.000 2.396 402 C HA -0.228 4.232 4.460 0.000 0.000 0.277 402 C C 2.998 178.061 174.990 0.121 0.000 1.231 402 C CA 1.890 60.993 59.018 0.143 0.000 1.775 402 C CB -1.010 26.819 27.740 0.148 0.000 2.036 402 C HN 0.605 nan 8.230 nan 0.000 0.484 403 Q N -0.838 118.967 119.800 0.008 0.000 2.079 403 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 403 Q C 2.136 178.105 176.000 -0.052 0.000 0.974 403 Q CA 1.644 57.449 55.803 0.004 0.000 0.840 403 Q CB -0.285 28.484 28.738 0.051 0.000 0.898 403 Q HN 0.610 nan 8.270 nan 0.000 0.430 404 L N 0.523 121.548 121.223 -0.331 0.000 2.027 404 L HA -0.107 4.233 4.340 0.000 0.000 0.206 404 L C 2.134 178.986 176.870 -0.030 0.000 1.074 404 L CA 1.398 56.031 54.840 -0.346 0.000 0.745 404 L CB -1.003 40.615 42.059 -0.735 0.000 0.898 404 L HN 0.411 nan 8.230 nan 0.000 0.433 405 L N 0.103 121.313 121.223 -0.022 0.000 2.021 405 L HA -0.140 4.200 4.340 0.000 0.000 0.215 405 L C 2.346 179.369 176.870 0.256 0.000 1.074 405 L CA 2.301 57.178 54.840 0.060 0.000 0.760 405 L CB -1.501 40.581 42.059 0.039 0.000 0.889 405 L HN 0.354 nan 8.230 nan 0.000 0.433 406 G N -2.155 106.872 108.800 0.378 0.000 2.418 406 G HA2 -0.377 3.583 3.960 0.000 0.000 0.217 406 G HA3 -0.377 3.583 3.960 0.000 0.000 0.217 406 G C 1.579 176.631 174.900 0.253 0.000 1.158 406 G CA 0.964 46.285 45.100 0.369 0.000 0.771 406 G HN 0.530 nan 8.290 nan 0.000 0.545 407 Y N 1.161 121.510 120.300 0.082 0.000 2.200 407 Y HA 0.003 4.554 4.550 0.000 0.000 0.290 407 Y C 2.606 178.543 175.900 0.061 0.000 1.137 407 Y CA 1.254 59.393 58.100 0.064 0.000 1.163 407 Y CB -0.210 38.291 38.460 0.067 0.000 0.988 407 Y HN 0.113 nan 8.280 nan 0.000 0.518 408 L N -0.337 120.963 121.223 0.128 0.000 2.083 408 L HA -0.203 4.138 4.340 0.000 0.000 0.209 408 L C 1.812 178.672 176.870 -0.017 0.000 1.083 408 L CA 1.774 56.622 54.840 0.014 0.000 0.752 408 L CB -0.492 41.582 42.059 0.026 0.000 0.899 408 L HN 0.119 nan 8.230 nan 0.000 0.433 409 D N 0.124 120.566 120.400 0.070 0.000 2.349 409 D HA -0.064 4.576 4.640 0.000 0.000 0.224 409 D C 0.817 177.165 176.300 0.080 0.000 1.029 409 D CA 0.133 54.198 54.000 0.109 0.000 0.879 409 D CB 0.070 41.049 40.800 0.299 0.000 0.906 409 D HN -0.049 nan 8.370 nan 0.000 0.528 410 K N -0.169 120.229 120.400 -0.003 0.000 2.404 410 K HA 0.042 4.362 4.320 0.000 0.000 0.271 410 K C 0.918 177.497 176.600 -0.036 0.000 1.130 410 K CA 0.983 57.241 56.287 -0.048 0.000 1.181 410 K CB -0.228 32.173 32.500 -0.165 0.000 0.840 410 K HN 0.303 nan 8.250 nan 0.000 0.483 411 G N 3.477 112.275 108.800 -0.003 0.000 2.159 411 G HA2 -0.299 3.661 3.960 0.000 0.000 0.256 411 G HA3 -0.299 3.661 3.960 0.000 0.000 0.256 411 G C 0.501 175.412 174.900 0.018 0.000 0.977 411 G CA 0.628 45.728 45.100 -0.000 0.000 0.652 411 G HN 0.716 nan 8.290 nan 0.000 0.531 412 K N -0.327 120.100 120.400 0.046 0.000 2.354 412 K HA 0.167 4.487 4.320 0.000 0.000 0.194 412 K C 1.372 178.023 176.600 0.085 0.000 1.045 412 K CA -0.120 56.196 56.287 0.048 0.000 1.026 412 K CB 0.567 33.085 32.500 0.031 0.000 0.866 412 K HN 0.481 nan 8.250 nan 0.000 0.530 413 R N 2.795 123.378 120.500 0.139 0.000 2.623 413 R HA 0.005 4.345 4.340 0.000 0.000 0.271 413 R C -0.601 175.767 176.300 0.113 0.000 1.043 413 R CA 0.160 56.373 56.100 0.188 0.000 1.083 413 R CB 0.538 30.998 30.300 0.266 0.000 0.974 413 R HN -0.188 nan 8.270 nan 0.000 0.436 414 K N 4.071 124.544 120.400 0.121 0.000 2.123 414 K HA 0.137 4.457 4.320 0.000 0.000 0.259 414 K C 0.522 177.169 176.600 0.079 0.000 0.960 414 K CA -0.776 55.560 56.287 0.082 0.000 0.872 414 K CB 1.426 33.972 32.500 0.076 0.000 1.079 414 K HN 0.655 nan 8.250 nan 0.000 0.440 415 R N 1.815 122.346 120.500 0.052 0.000 2.119 415 R HA -0.251 4.089 4.340 0.000 0.000 0.246 415 R C 1.840 178.172 176.300 0.053 0.000 1.146 415 R CA 2.168 58.294 56.100 0.042 0.000 0.962 415 R CB -0.049 30.267 30.300 0.028 0.000 0.863 415 R HN 0.671 nan 8.270 nan 0.000 0.442 416 K N 1.107 121.543 120.400 0.060 0.000 2.107 416 K HA -0.187 4.133 4.320 0.000 0.000 0.211 416 K C 0.019 176.669 176.600 0.084 0.000 1.049 416 K CA 1.975 58.301 56.287 0.066 0.000 0.927 416 K CB -0.113 32.430 32.500 0.071 0.000 0.714 416 K HN 0.401 nan 8.250 nan 0.000 0.452 417 E N 1.713 121.982 120.200 0.114 0.000 2.130 417 E HA 0.105 4.455 4.350 0.000 0.000 0.284 417 E C -1.175 175.506 176.600 0.135 0.000 1.018 417 E CA -0.580 55.915 56.400 0.158 0.000 0.817 417 E CB 0.963 30.810 29.700 0.244 0.000 1.078 417 E HN 0.047 nan 8.360 nan 0.000 0.396 418 K N 1.905 122.372 120.400 0.112 0.000 2.530 418 K HA 0.035 4.355 4.320 0.000 0.000 0.280 418 K C 0.213 176.819 176.600 0.010 0.000 1.004 418 K CA 0.138 56.460 56.287 0.059 0.000 1.071 418 K CB 0.302 32.836 32.500 0.056 0.000 0.876 418 K HN 0.658 nan 8.250 nan 0.000 0.487 419 A N 2.990 125.764 122.820 -0.077 0.000 2.512 419 A HA 0.257 4.577 4.320 0.000 0.000 0.278 419 A C 1.333 178.733 177.584 -0.306 0.000 1.128 419 A CA 0.744 52.636 52.037 -0.242 0.000 0.818 419 A CB -1.111 17.774 19.000 -0.191 0.000 1.044 419 A HN 0.994 nan 8.150 nan 0.000 0.526 420 G N 1.972 110.455 108.800 -0.528 0.000 2.159 420 G HA2 -0.163 3.797 3.960 0.000 0.000 0.227 420 G HA3 -0.163 3.797 3.960 0.000 0.000 0.227 420 G C 0.487 175.462 174.900 0.124 0.000 0.986 420 G CA 0.499 45.393 45.100 -0.344 0.000 0.651 420 G HN 1.818 nan 8.290 nan 0.000 0.523 421 S N -0.611 115.235 115.700 0.243 0.000 2.686 421 S HA 0.673 5.143 4.470 0.000 0.000 0.270 421 S C 1.438 176.241 174.600 0.339 0.000 1.194 421 S CA 0.005 58.353 58.200 0.247 0.000 0.990 421 S CB 1.389 64.702 63.200 0.188 0.000 1.029 421 S HN 0.908 nan 8.310 nan 0.000 0.560 422 L N 0.723 122.080 121.223 0.223 0.000 2.083 422 L HA -0.084 4.256 4.340 0.000 0.000 0.209 422 L C 2.810 179.778 176.870 0.164 0.000 1.083 422 L CA 1.885 56.843 54.840 0.196 0.000 0.752 422 L CB -0.913 41.242 42.059 0.160 0.000 0.899 422 L HN 0.931 nan 8.230 nan 0.000 0.433 423 Q N -1.370 118.523 119.800 0.154 0.000 2.030 423 Q HA -0.304 4.036 4.340 0.000 0.000 0.204 423 Q C 2.165 178.272 176.000 0.178 0.000 0.986 423 Q CA 2.446 58.325 55.803 0.126 0.000 0.843 423 Q CB -0.628 28.181 28.738 0.119 0.000 0.904 423 Q HN 0.670 nan 8.270 nan 0.000 0.420 424 W N 1.009 122.348 121.300 0.066 0.000 2.318 424 W HA -0.274 4.386 4.660 0.000 0.000 0.313 424 W C 2.069 178.612 176.519 0.040 0.000 1.221 424 W CA 2.567 59.946 57.345 0.056 0.000 1.266 424 W CB -0.739 28.743 29.460 0.036 0.000 1.150 424 W HN 0.267 nan 8.180 nan 0.000 0.496 425 A N -0.263 122.386 122.820 -0.284 0.000 1.917 425 A HA -0.313 4.007 4.320 0.000 0.000 0.219 425 A C 1.991 179.191 177.584 -0.640 0.000 1.182 425 A CA 1.958 53.591 52.037 -0.674 0.000 0.633 425 A CB -1.766 17.082 19.000 -0.253 0.000 0.819 425 A HN 0.700 nan 8.150 nan 0.000 0.448 426 Y N -0.327 119.670 120.300 -0.506 0.000 2.242 426 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 426 Y C 2.225 177.921 175.900 -0.340 0.000 1.137 426 Y CA 2.049 59.878 58.100 -0.452 0.000 1.181 426 Y CB -0.113 38.238 38.460 -0.182 0.000 0.989 426 Y HN 0.223 nan 8.280 nan 0.000 0.527 427 M N -0.354 119.159 119.600 -0.145 0.000 2.334 427 M HA 0.016 4.496 4.480 0.000 0.000 0.266 427 M C 2.432 178.569 176.300 -0.271 0.000 1.082 427 M CA 1.173 56.380 55.300 -0.155 0.000 1.141 427 M CB -1.105 31.540 32.600 0.075 0.000 1.380 427 M HN 0.469 nan 8.290 nan 0.000 0.440 428 A N 0.932 123.464 122.820 -0.480 0.000 1.902 428 A HA -0.104 4.216 4.320 0.000 0.000 0.217 428 A C 2.156 179.508 177.584 -0.386 0.000 1.181 428 A CA 1.251 52.990 52.037 -0.496 0.000 0.623 428 A CB -0.693 17.716 19.000 -0.985 0.000 0.818 428 A HN 0.416 nan 8.150 nan 0.000 0.443 429 I N -0.557 119.729 120.570 -0.473 0.000 2.286 429 I HA -0.208 3.962 4.170 0.000 0.000 0.245 429 I C 2.998 178.932 176.117 -0.304 0.000 1.104 429 I CA 0.929 62.008 61.300 -0.368 0.000 1.397 429 I CB -0.510 37.206 38.000 -0.473 0.000 1.072 429 I HN 0.370 nan 8.210 nan 0.000 0.417 430 A N 1.298 123.869 122.820 -0.415 0.000 1.883 430 A HA -0.228 4.092 4.320 0.000 0.000 0.217 430 A C 2.363 179.892 177.584 -0.090 0.000 1.186 430 A CA 1.624 53.451 52.037 -0.349 0.000 0.624 430 A CB -0.646 18.022 19.000 -0.554 0.000 0.822 430 A HN 0.339 nan 8.150 nan 0.000 0.444 431 R N -0.737 119.729 120.500 -0.056 0.000 2.148 431 R HA 0.050 4.390 4.340 0.000 0.000 0.227 431 R C 1.904 178.182 176.300 -0.038 0.000 1.103 431 R CA 0.957 57.062 56.100 0.008 0.000 0.983 431 R CB -0.422 29.868 30.300 -0.016 0.000 0.874 431 R HN 0.495 nan 8.270 nan 0.000 0.451 432 L N -0.207 120.962 121.223 -0.090 0.000 2.201 432 L HA -0.053 4.287 4.340 0.000 0.000 0.212 432 L C 2.233 179.065 176.870 -0.063 0.000 1.105 432 L CA 0.953 55.742 54.840 -0.084 0.000 0.775 432 L CB -0.402 41.585 42.059 -0.120 0.000 0.913 432 L HN 0.342 nan 8.230 nan 0.000 0.440 433 G N -1.321 107.444 108.800 -0.059 0.000 2.598 433 G HA2 0.079 4.039 3.960 0.000 0.000 0.215 433 G HA3 0.079 4.039 3.960 0.000 0.000 0.215 433 G C 1.225 176.130 174.900 0.008 0.000 1.131 433 G CA 0.688 45.768 45.100 -0.034 0.000 0.785 433 G HN 0.542 nan 8.290 nan 0.000 0.539 434 G N -1.254 107.561 108.800 0.024 0.000 2.231 434 G HA2 -0.227 3.733 3.960 0.000 0.000 0.206 434 G HA3 -0.227 3.733 3.960 0.000 0.000 0.206 434 G C 0.275 175.222 174.900 0.079 0.000 0.996 434 G CA -0.038 45.082 45.100 0.033 0.000 0.645 434 G HN 0.511 nan 8.290 nan 0.000 0.498 435 F N 2.550 122.455 119.950 -0.075 0.000 2.623 435 F HA 0.492 5.020 4.527 0.000 0.000 0.383 435 F C 1.309 177.076 175.800 -0.056 0.000 1.077 435 F CA 0.316 58.272 58.000 -0.073 0.000 1.268 435 F CB 0.406 39.343 39.000 -0.104 0.000 1.053 435 F HN 0.090 nan 8.300 nan 0.000 0.571 436 M N 3.642 122.891 119.600 -0.584 0.000 2.410 436 M HA 0.081 4.561 4.480 0.000 0.000 0.376 436 M C 0.050 175.889 176.300 -0.768 0.000 1.051 436 M CA 0.047 54.988 55.300 -0.599 0.000 0.949 436 M CB -0.391 32.052 32.600 -0.261 0.000 1.577 436 M HN 0.636 nan 8.290 nan 0.000 0.560 437 D N 2.261 121.799 120.400 -1.436 0.000 2.697 437 D HA -0.154 4.486 4.640 0.000 0.000 0.235 437 D C 1.083 177.228 176.300 -0.258 0.000 1.167 437 D CA 0.877 54.421 54.000 -0.760 0.000 0.656 437 D CB -0.286 40.155 40.800 -0.599 0.000 1.025 437 D HN 0.553 nan 8.370 nan 0.000 0.419 438 S N -0.429 115.174 115.700 -0.163 0.000 2.440 438 S HA -0.203 4.267 4.470 0.000 0.000 0.238 438 S C 1.516 176.096 174.600 -0.034 0.000 1.010 438 S CA 0.829 58.982 58.200 -0.078 0.000 0.972 438 S CB 0.175 63.346 63.200 -0.048 0.000 0.774 438 S HN 0.337 nan 8.310 nan 0.000 0.501 439 K N 0.429 120.829 120.400 -0.000 0.000 2.374 439 K HA 0.298 4.618 4.320 0.000 0.000 0.202 439 K C -0.024 176.590 176.600 0.024 0.000 1.040 439 K CA -0.211 56.086 56.287 0.016 0.000 1.085 439 K CB 0.185 32.705 32.500 0.032 0.000 0.873 439 K HN 0.355 nan 8.250 nan 0.000 0.539 440 R N 0.915 121.424 120.500 0.015 0.000 3.264 440 R HA -0.152 4.188 4.340 0.000 0.000 0.251 440 R C 0.626 176.966 176.300 0.066 0.000 0.971 440 R CA 1.001 57.117 56.100 0.025 0.000 0.658 440 R CB -2.376 27.927 30.300 0.005 0.000 1.095 440 R HN 0.425 nan 8.270 nan 0.000 0.443 441 T N -4.878 109.744 114.554 0.113 0.000 3.001 441 T HA 0.291 4.641 4.350 0.000 0.000 0.251 441 T C 1.486 176.280 174.700 0.157 0.000 1.040 441 T CA 0.616 62.784 62.100 0.113 0.000 0.985 441 T CB 1.090 70.022 68.868 0.106 0.000 1.011 441 T HN 0.700 nan 8.240 nan 0.000 0.509 442 G N 1.683 110.631 108.800 0.247 0.000 2.184 442 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 442 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 442 G C 0.020 175.121 174.900 0.335 0.000 0.975 442 G CA 0.249 45.539 45.100 0.316 0.000 0.642 442 G HN 0.671 nan 8.290 nan 0.000 0.536 443 I N 1.532 122.255 120.570 0.255 0.000 2.331 443 I HA 0.601 4.771 4.170 0.000 0.000 0.292 443 I C 0.649 176.687 176.117 -0.132 0.000 0.998 443 I CA -0.339 61.025 61.300 0.107 0.000 1.267 443 I CB 1.719 39.775 38.000 0.094 0.000 1.386 443 I HN 0.254 nan 8.210 nan 0.000 0.476 444 A N 4.978 127.545 122.820 -0.422 0.000 2.304 444 A HA 0.600 4.920 4.320 0.000 0.000 0.323 444 A C 0.290 177.705 177.584 -0.281 0.000 1.195 444 A CA -0.559 51.010 52.037 -0.780 0.000 0.826 444 A CB 0.862 19.108 19.000 -1.258 0.000 1.184 444 A HN 0.790 nan 8.150 nan 0.000 0.496 445 S N 2.859 118.428 115.700 -0.218 0.000 2.569 445 S HA 0.020 4.491 4.470 0.000 0.000 0.274 445 S C 1.146 175.677 174.600 -0.115 0.000 1.353 445 S CA 0.197 58.284 58.200 -0.189 0.000 1.023 445 S CB 0.104 63.122 63.200 -0.304 0.000 0.876 445 S HN 1.122 nan 8.310 nan 0.000 0.540 446 W N 1.103 122.425 121.300 0.036 0.000 2.392 446 W HA 0.054 4.714 4.660 0.000 0.000 0.279 446 W C 1.478 178.062 176.519 0.108 0.000 1.225 446 W CA 0.536 57.920 57.345 0.066 0.000 1.233 446 W CB -1.527 27.974 29.460 0.067 0.000 1.122 446 W HN 0.797 nan 8.180 nan 0.000 0.561 447 G N 1.144 109.806 108.800 -0.231 0.000 2.421 447 G HA2 -0.030 3.930 3.960 0.000 0.000 0.217 447 G HA3 -0.030 3.930 3.960 0.000 0.000 0.217 447 G C 1.814 176.765 174.900 0.087 0.000 1.143 447 G CA 1.438 46.500 45.100 -0.062 0.000 0.784 447 G HN 0.354 nan 8.290 nan 0.000 0.541 448 A N 0.756 123.558 122.820 -0.030 0.000 1.873 448 A HA 0.150 4.470 4.320 0.000 0.000 0.215 448 A C 2.383 179.966 177.584 -0.002 0.000 1.186 448 A CA 0.996 53.021 52.037 -0.020 0.000 0.616 448 A CB -0.433 18.514 19.000 -0.087 0.000 0.823 448 A HN 0.320 nan 8.150 nan 0.000 0.442 449 L N -1.338 119.883 121.223 -0.002 0.000 2.079 449 L HA -0.217 4.123 4.340 0.000 0.000 0.210 449 L C 2.633 179.600 176.870 0.161 0.000 1.081 449 L CA 1.512 56.364 54.840 0.020 0.000 0.752 449 L CB -0.474 41.618 42.059 0.053 0.000 0.896 449 L HN 0.828 nan 8.230 nan 0.000 0.433 450 W N 1.253 122.646 121.300 0.155 0.000 2.388 450 W HA -0.164 4.496 4.660 0.000 0.000 0.294 450 W C 2.114 178.749 176.519 0.193 0.000 1.212 450 W CA 1.141 58.613 57.345 0.213 0.000 1.271 450 W CB 0.031 29.633 29.460 0.236 0.000 1.126 450 W HN 0.186 nan 8.180 nan 0.000 0.535 451 E N 0.234 120.454 120.200 0.034 0.000 2.077 451 E HA -0.135 4.215 4.350 0.000 0.000 0.193 451 E C 2.392 178.884 176.600 -0.180 0.000 0.989 451 E CA 1.675 58.031 56.400 -0.074 0.000 0.800 451 E CB -1.061 28.675 29.700 0.060 0.000 0.746 451 E HN 0.396 nan 8.360 nan 0.000 0.452 452 G N 0.672 109.402 108.800 -0.116 0.000 2.418 452 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 452 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 452 G C 1.449 176.264 174.900 -0.142 0.000 1.158 452 G CA 0.612 45.637 45.100 -0.124 0.000 0.771 452 G HN 0.356 nan 8.290 nan 0.000 0.545 453 W N 1.372 122.457 121.300 -0.358 0.000 2.355 453 W HA -0.092 4.568 4.660 0.000 0.000 0.309 453 W C 2.288 178.512 176.519 -0.492 0.000 1.206 453 W CA 1.414 58.533 57.345 -0.376 0.000 1.284 453 W CB 0.002 29.223 29.460 -0.397 0.000 1.145 453 W HN 0.415 nan 8.180 nan 0.000 0.502 454 E N 0.620 120.372 120.200 -0.745 0.000 2.058 454 E HA -0.228 4.122 4.350 0.000 0.000 0.194 454 E C 2.258 178.577 176.600 -0.468 0.000 0.997 454 E CA 1.756 57.705 56.400 -0.752 0.000 0.801 454 E CB -0.419 28.846 29.700 -0.726 0.000 0.746 454 E HN 0.176 nan 8.360 nan 0.000 0.450 455 A N 1.180 123.794 122.820 -0.343 0.000 1.865 455 A HA -0.187 4.133 4.320 0.000 0.000 0.217 455 A C 2.178 179.602 177.584 -0.266 0.000 1.191 455 A CA 1.486 53.386 52.037 -0.229 0.000 0.623 455 A CB -0.876 18.025 19.000 -0.165 0.000 0.826 455 A HN 0.388 nan 8.150 nan 0.000 0.444 456 L N -0.242 120.776 121.223 -0.342 0.000 1.971 456 L HA -0.228 4.112 4.340 0.000 0.000 0.215 456 L C 2.462 179.056 176.870 -0.461 0.000 1.072 456 L CA 2.364 56.977 54.840 -0.377 0.000 0.758 456 L CB -0.692 41.112 42.059 -0.425 0.000 0.889 456 L HN 0.429 nan 8.230 nan 0.000 0.433 457 Q N -1.246 118.141 119.800 -0.688 0.000 2.364 457 Q HA -0.151 4.189 4.340 0.000 0.000 0.209 457 Q C 2.374 178.178 176.000 -0.328 0.000 0.977 457 Q CA 1.341 56.799 55.803 -0.575 0.000 0.885 457 Q CB -0.366 27.920 28.738 -0.754 0.000 0.941 457 Q HN 0.619 nan 8.270 nan 0.000 0.464 458 S N 0.336 115.873 115.700 -0.272 0.000 2.406 458 S HA -0.031 4.439 4.470 0.000 0.000 0.224 458 S C 1.713 176.261 174.600 -0.086 0.000 1.030 458 S CA 0.596 58.709 58.200 -0.144 0.000 0.958 458 S CB 0.249 63.387 63.200 -0.103 0.000 0.811 458 S HN 0.236 nan 8.310 nan 0.000 0.489 459 K N 0.634 120.973 120.400 -0.101 0.000 2.103 459 K HA 0.043 4.363 4.320 0.000 0.000 0.204 459 K C 1.959 178.551 176.600 -0.013 0.000 1.052 459 K CA 1.035 57.297 56.287 -0.043 0.000 0.945 459 K CB -0.361 32.106 32.500 -0.054 0.000 0.722 459 K HN 0.242 nan 8.250 nan 0.000 0.443 460 L N 2.117 123.289 121.223 -0.086 0.000 2.051 460 L HA -0.287 4.053 4.340 0.000 0.000 0.214 460 L C 1.282 178.199 176.870 0.078 0.000 1.076 460 L CA 1.979 56.794 54.840 -0.041 0.000 0.758 460 L CB -0.530 41.446 42.059 -0.139 0.000 0.890 460 L HN 0.176 nan 8.230 nan 0.000 0.433 461 D N -0.398 120.010 120.400 0.013 0.000 2.157 461 D HA -0.217 4.423 4.640 0.000 0.000 0.191 461 D C 2.069 178.405 176.300 0.059 0.000 1.004 461 D CA 1.717 55.734 54.000 0.029 0.000 0.854 461 D CB -0.700 40.105 40.800 0.009 0.000 0.936 461 D HN 0.555 nan 8.370 nan 0.000 0.446 462 G N -0.825 108.016 108.800 0.068 0.000 2.421 462 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 462 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 462 G C 1.479 176.432 174.900 0.088 0.000 1.143 462 G CA 0.137 45.275 45.100 0.063 0.000 0.784 462 G HN 0.221 nan 8.290 nan 0.000 0.541 463 F N 1.503 121.431 119.950 -0.037 0.000 2.051 463 F HA 0.011 4.538 4.527 0.000 0.000 0.296 463 F C 2.459 178.237 175.800 -0.037 0.000 1.122 463 F CA 1.335 59.308 58.000 -0.045 0.000 1.201 463 F CB -0.221 38.752 39.000 -0.045 0.000 0.978 463 F HN -0.008 nan 8.300 nan 0.000 0.472 464 L N -0.201 121.129 121.223 0.179 0.000 2.265 464 L HA -0.152 4.188 4.340 0.000 0.000 0.215 464 L C 2.602 179.462 176.870 -0.018 0.000 1.117 464 L CA 0.800 55.671 54.840 0.051 0.000 0.782 464 L CB -1.452 40.664 42.059 0.095 0.000 0.914 464 L HN 0.284 nan 8.230 nan 0.000 0.441 465 A N 0.686 123.501 122.820 -0.010 0.000 1.855 465 A HA -0.115 4.205 4.320 0.000 0.000 0.215 465 A C 2.641 180.195 177.584 -0.050 0.000 1.191 465 A CA 1.629 53.655 52.037 -0.018 0.000 0.613 465 A CB -0.665 18.332 19.000 -0.004 0.000 0.829 465 A HN 0.355 nan 8.150 nan 0.000 0.442 466 A N -0.224 122.548 122.820 -0.080 0.000 1.873 466 A HA -0.229 4.091 4.320 0.000 0.000 0.218 466 A C 2.095 179.598 177.584 -0.136 0.000 1.193 466 A CA 2.127 54.098 52.037 -0.111 0.000 0.629 466 A CB -0.656 18.250 19.000 -0.156 0.000 0.826 466 A HN 0.539 nan 8.150 nan 0.000 0.447 467 K N -0.899 119.384 120.400 -0.195 0.000 1.981 467 K HA -0.301 4.019 4.320 0.000 0.000 0.228 467 K C 1.880 178.422 176.600 -0.096 0.000 1.050 467 K CA 2.080 58.263 56.287 -0.175 0.000 1.001 467 K CB -0.555 31.831 32.500 -0.190 0.000 0.738 467 K HN 0.514 nan 8.250 nan 0.000 0.447 468 D N 0.369 120.730 120.400 -0.065 0.000 2.248 468 D HA -0.230 4.410 4.640 0.000 0.000 0.191 468 D C 1.758 178.036 176.300 -0.037 0.000 1.013 468 D CA 1.517 55.494 54.000 -0.038 0.000 0.883 468 D CB -0.056 40.731 40.800 -0.021 0.000 0.915 468 D HN 0.156 nan 8.370 nan 0.000 0.448 469 L N -0.110 121.086 121.223 -0.045 0.000 1.973 469 L HA -0.141 4.200 4.340 0.000 0.000 0.208 469 L C 2.638 179.484 176.870 -0.040 0.000 1.073 469 L CA 1.552 56.369 54.840 -0.038 0.000 0.746 469 L CB -0.845 41.189 42.059 -0.042 0.000 0.891 469 L HN 0.333 nan 8.230 nan 0.000 0.433 470 M N -0.878 118.689 119.600 -0.055 0.000 2.700 470 M HA -0.002 4.478 4.480 0.000 0.000 0.249 470 M C 1.579 177.851 176.300 -0.047 0.000 1.082 470 M CA 1.538 56.806 55.300 -0.054 0.000 1.077 470 M CB -0.336 32.220 32.600 -0.073 0.000 1.477 470 M HN 0.152 nan 8.290 nan 0.000 0.529 471 A N 1.160 123.954 122.820 -0.043 0.000 2.115 471 A HA 0.022 4.342 4.320 0.000 0.000 0.211 471 A C 1.906 179.476 177.584 -0.023 0.000 1.169 471 A CA 0.338 52.355 52.037 -0.034 0.000 0.787 471 A CB -0.151 18.828 19.000 -0.034 0.000 0.858 471 A HN 0.792 nan 8.150 nan 0.000 0.474 472 Q N -0.838 118.949 119.800 -0.023 0.000 2.220 472 Q HA 0.401 4.741 4.340 0.000 0.000 0.205 472 Q C 0.565 176.555 176.000 -0.017 0.000 0.865 472 Q CA 0.105 55.898 55.803 -0.016 0.000 0.960 472 Q CB -0.139 28.591 28.738 -0.013 0.000 1.097 472 Q HN 0.771 nan 8.270 nan 0.000 0.493 473 G N 1.851 110.639 108.800 -0.021 0.000 2.487 473 G HA2 -0.194 3.766 3.960 0.000 0.000 0.243 473 G HA3 -0.194 3.766 3.960 0.000 0.000 0.243 473 G C -0.587 174.302 174.900 -0.019 0.000 0.918 473 G CA 0.061 45.150 45.100 -0.020 0.000 1.260 473 G HN 0.422 nan 8.290 nan 0.000 0.408 474 I N 0.785 121.341 120.570 -0.023 0.000 2.722 474 I HA 0.382 4.552 4.170 0.000 0.000 0.292 474 I C 0.060 176.163 176.117 -0.024 0.000 1.267 474 I CA -1.030 60.257 61.300 -0.021 0.000 1.036 474 I CB 2.251 40.239 38.000 -0.020 0.000 1.281 474 I HN 0.265 nan 8.210 nan 0.000 0.423 475 K N 6.111 126.499 120.400 -0.020 0.000 2.316 475 K HA 0.322 4.642 4.320 0.000 0.000 0.289 475 K C 1.052 177.640 176.600 -0.021 0.000 1.070 475 K CA -0.257 56.018 56.287 -0.020 0.000 0.928 475 K CB 0.896 33.387 32.500 -0.015 0.000 1.039 475 K HN 0.768 nan 8.250 nan 0.000 0.480 476 I N 0.954 121.508 120.570 -0.026 0.000 2.233 476 I HA 0.106 4.276 4.170 0.000 0.000 0.243 476 I C 0.831 176.937 176.117 -0.018 0.000 1.093 476 I CA 0.867 62.152 61.300 -0.026 0.000 1.380 476 I CB -0.391 37.586 38.000 -0.037 0.000 1.067 476 I HN 0.724 nan 8.210 nan 0.000 0.413 477 G N 0.000 108.790 108.800 -0.016 0.000 5.446 477 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 477 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 477 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 477 G HN 0.000 nan 8.290 nan 0.000 0.925