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 3dyc_1_B DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQD DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVYG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.435 176.300 0.224 0.000 1.140 4 M CA 0.000 55.331 55.300 0.052 0.000 0.988 4 M CB 0.000 32.530 32.600 -0.117 0.000 1.302 5 P HA 0.412 nan 4.420 nan 0.000 0.292 5 P C -0.689 176.735 177.300 0.206 0.000 1.287 5 P CA -0.669 62.526 63.100 0.159 0.000 0.800 5 P CB 0.768 32.516 31.700 0.080 0.000 0.945 6 V N 1.248 121.184 119.914 0.037 0.000 2.834 6 V HA 0.261 4.381 4.120 -0.001 0.000 0.301 6 V C 0.137 176.242 176.094 0.020 0.000 1.066 6 V CA -0.909 61.346 62.300 -0.075 0.000 1.052 6 V CB 0.171 31.839 31.823 -0.259 0.000 1.021 6 V HN 0.181 nan 8.190 nan 0.000 0.480 7 L N 4.290 125.551 121.223 0.063 0.000 2.638 7 L HA 0.184 4.523 4.340 -0.001 0.000 0.273 7 L C 1.623 178.540 176.870 0.078 0.000 1.147 7 L CA 0.739 55.624 54.840 0.077 0.000 0.941 7 L CB -0.585 41.556 42.059 0.137 0.000 1.251 7 L HN 0.791 nan 8.230 nan 0.000 0.479 8 E N 2.201 122.396 120.200 -0.008 0.000 2.047 8 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 8 E C 0.397 176.926 176.600 -0.117 0.000 0.987 8 E CA 1.001 57.389 56.400 -0.019 0.000 0.799 8 E CB 0.030 29.709 29.700 -0.036 0.000 0.752 8 E HN 0.564 nan 8.360 nan 0.000 0.449 9 N N -0.520 117.984 118.700 -0.328 0.000 2.655 9 N HA 0.108 4.848 4.740 -0.001 0.000 0.277 9 N C -0.963 174.099 175.510 -0.747 0.000 1.177 9 N CA -0.137 52.521 53.050 -0.653 0.000 0.882 9 N CB 0.892 39.186 38.487 -0.321 0.000 1.481 9 N HN -0.184 nan 8.380 nan 0.000 0.547 10 R N 1.746 121.430 120.500 -1.361 0.000 2.700 10 R HA 0.434 4.774 4.340 -0.001 0.000 0.377 10 R C -0.136 175.928 176.300 -0.393 0.000 1.130 10 R CA -0.452 55.260 56.100 -0.647 0.000 1.055 10 R CB 0.761 30.872 30.300 -0.316 0.000 1.387 10 R HN 0.473 nan 8.270 nan 0.000 0.580 11 A N 1.033 123.618 122.820 -0.391 0.000 2.332 11 A HA 0.569 4.888 4.320 -0.001 0.000 0.258 11 A C 0.470 178.000 177.584 -0.090 0.000 1.087 11 A CA -0.335 51.639 52.037 -0.105 0.000 0.802 11 A CB 0.365 19.332 19.000 -0.055 0.000 1.042 11 A HN 0.408 nan 8.150 nan 0.000 0.489 12 A N 0.745 123.538 122.820 -0.044 0.000 2.584 12 A HA 0.220 4.540 4.320 -0.001 0.000 0.239 12 A C 0.846 178.400 177.584 -0.050 0.000 1.043 12 A CA 0.160 52.173 52.037 -0.040 0.000 0.756 12 A CB 0.045 19.030 19.000 -0.026 0.000 0.963 12 A HN 0.771 nan 8.150 nan 0.000 0.511 13 Q N 1.274 121.045 119.800 -0.049 0.000 2.360 13 Q HA 0.192 4.532 4.340 -0.001 0.000 0.202 13 Q C 0.915 176.892 176.000 -0.039 0.000 0.915 13 Q CA 0.929 56.701 55.803 -0.052 0.000 0.943 13 Q CB 0.678 29.384 28.738 -0.053 0.000 1.064 13 Q HN 0.975 nan 8.270 nan 0.000 0.511 14 G N 0.167 108.948 108.800 -0.032 0.000 2.726 14 G HA2 0.052 4.011 3.960 -0.001 0.000 0.198 14 G HA3 0.052 4.011 3.960 -0.001 0.000 0.198 14 G C -1.618 173.269 174.900 -0.023 0.000 1.195 14 G CA -0.518 44.566 45.100 -0.026 0.000 0.951 14 G HN 0.054 nan 8.290 nan 0.000 0.532 15 D N 1.306 121.694 120.400 -0.019 0.000 2.352 15 D HA 0.180 4.820 4.640 -0.001 0.000 0.245 15 D C 1.996 178.286 176.300 -0.016 0.000 1.224 15 D CA -0.544 53.445 54.000 -0.017 0.000 0.879 15 D CB 0.317 41.108 40.800 -0.015 0.000 1.057 15 D HN 0.495 nan 8.370 nan 0.000 0.491 16 I N 1.430 121.990 120.570 -0.016 0.000 2.800 16 I HA -0.172 3.998 4.170 -0.001 0.000 0.266 16 I C 1.387 177.497 176.117 -0.012 0.000 1.249 16 I CA 1.388 62.680 61.300 -0.014 0.000 1.458 16 I CB -0.620 37.372 38.000 -0.014 0.000 1.093 16 I HN 0.333 nan 8.210 nan 0.000 0.466 17 T N -1.488 113.059 114.554 -0.012 0.000 3.065 17 T HA 0.508 4.857 4.350 -0.001 0.000 0.252 17 T C 0.814 175.508 174.700 -0.009 0.000 1.099 17 T CA 0.157 62.252 62.100 -0.010 0.000 1.063 17 T CB -0.118 68.744 68.868 -0.010 0.000 0.948 17 T HN 0.430 nan 8.240 nan 0.000 0.506 18 A N 2.084 124.898 122.820 -0.010 0.000 2.294 18 A HA 0.738 5.057 4.320 -0.001 0.000 0.330 18 A C -2.712 174.866 177.584 -0.010 0.000 1.133 18 A CA -2.189 49.842 52.037 -0.010 0.000 0.836 18 A CB 0.312 19.305 19.000 -0.011 0.000 1.190 18 A HN 0.209 nan 8.150 nan 0.000 0.492 19 P HA 0.259 nan 4.420 nan 0.000 0.263 19 P C 0.942 178.236 177.300 -0.010 0.000 1.195 19 P CA 1.933 65.027 63.100 -0.009 0.000 0.762 19 P CB 0.533 32.228 31.700 -0.008 0.000 0.799 20 G N 2.987 111.781 108.800 -0.011 0.000 2.189 20 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.267 20 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.267 20 G C 1.236 176.127 174.900 -0.016 0.000 0.975 20 G CA 0.343 45.435 45.100 -0.013 0.000 0.644 20 G HN 0.735 nan 8.290 nan 0.000 0.537 21 G N 0.066 108.857 108.800 -0.015 0.000 2.448 21 G HA2 0.310 4.270 3.960 -0.001 0.000 0.218 21 G HA3 0.310 4.270 3.960 -0.001 0.000 0.218 21 G C 1.569 176.457 174.900 -0.020 0.000 1.135 21 G CA 1.845 46.934 45.100 -0.018 0.000 0.784 21 G HN 1.575 nan 8.290 nan 0.000 0.543 22 A N -0.019 122.791 122.820 -0.017 0.000 2.308 22 A HA 0.412 4.731 4.320 -0.001 0.000 0.217 22 A C 1.229 178.802 177.584 -0.018 0.000 1.216 22 A CA -0.477 51.550 52.037 -0.016 0.000 0.864 22 A CB 0.043 19.037 19.000 -0.010 0.000 0.902 22 A HN 0.311 nan 8.150 nan 0.000 0.499 23 R N 0.026 120.513 120.500 -0.021 0.000 2.623 23 R HA 0.205 4.545 4.340 -0.001 0.000 0.271 23 R C 0.566 176.845 176.300 -0.036 0.000 1.043 23 R CA 0.171 56.257 56.100 -0.023 0.000 1.083 23 R CB 0.390 30.675 30.300 -0.024 0.000 0.974 23 R HN 0.355 nan 8.270 nan 0.000 0.436 24 R N 1.628 122.106 120.500 -0.037 0.000 2.307 24 R HA 0.208 4.547 4.340 -0.001 0.000 0.200 24 R C 0.126 176.383 176.300 -0.073 0.000 0.893 24 R CA 0.116 56.179 56.100 -0.062 0.000 1.042 24 R CB 0.363 30.638 30.300 -0.043 0.000 1.059 24 R HN 0.376 nan 8.270 nan 0.000 0.530 25 L N 1.080 122.275 121.223 -0.047 0.000 2.325 25 L HA 0.255 4.595 4.340 -0.001 0.000 0.279 25 L C 1.229 178.073 176.870 -0.042 0.000 1.054 25 L CA -0.244 54.570 54.840 -0.044 0.000 0.804 25 L CB 1.844 43.887 42.059 -0.025 0.000 1.200 25 L HN 0.093 nan 8.230 nan 0.000 0.436 26 T N -2.309 112.219 114.554 -0.044 0.000 3.001 26 T HA 0.419 4.769 4.350 -0.001 0.000 0.251 26 T C 0.536 175.219 174.700 -0.028 0.000 1.040 26 T CA 0.192 62.268 62.100 -0.039 0.000 0.985 26 T CB 0.656 69.496 68.868 -0.046 0.000 1.011 26 T HN 0.777 nan 8.240 nan 0.000 0.509 27 G N 0.331 109.117 108.800 -0.024 0.000 2.441 27 G HA2 0.407 4.367 3.960 -0.001 0.000 0.294 27 G HA3 0.407 4.367 3.960 -0.001 0.000 0.294 27 G C -2.060 172.832 174.900 -0.014 0.000 1.393 27 G CA -0.858 44.232 45.100 -0.017 0.000 0.796 27 G HN 0.171 nan 8.290 nan 0.000 0.494 28 D N -0.640 119.754 120.400 -0.010 0.000 2.506 28 D HA 0.253 4.892 4.640 -0.001 0.000 0.234 28 D C 1.138 177.435 176.300 -0.005 0.000 1.143 28 D CA 0.410 54.407 54.000 -0.006 0.000 0.871 28 D CB 0.839 41.636 40.800 -0.005 0.000 1.190 28 D HN 0.211 nan 8.370 nan 0.000 0.459 29 Q N 1.621 121.420 119.800 -0.002 0.000 2.281 29 Q HA 0.025 4.365 4.340 -0.001 0.000 0.215 29 Q C 1.650 177.652 176.000 0.004 0.000 0.867 29 Q CA 0.197 56.001 55.803 0.001 0.000 0.940 29 Q CB 0.442 29.183 28.738 0.004 0.000 1.111 29 Q HN 0.571 nan 8.270 nan 0.000 0.513 30 T N 1.522 116.077 114.554 0.002 0.000 2.607 30 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 30 T C 1.889 176.590 174.700 0.002 0.000 1.049 30 T CA 1.899 64.001 62.100 0.003 0.000 1.162 30 T CB -0.198 68.671 68.868 0.001 0.000 0.863 30 T HN 0.404 nan 8.240 nan 0.000 0.424 31 A N 1.471 124.292 122.820 0.000 0.000 1.908 31 A HA 0.100 4.420 4.320 -0.001 0.000 0.218 31 A C 2.653 180.238 177.584 0.001 0.000 1.181 31 A CA 2.031 54.068 52.037 -0.001 0.000 0.627 31 A CB -1.157 17.841 19.000 -0.002 0.000 0.818 31 A HN 0.545 nan 8.150 nan 0.000 0.445 32 A N -1.124 121.698 122.820 0.004 0.000 1.969 32 A HA 0.063 4.383 4.320 -0.001 0.000 0.218 32 A C 2.079 179.671 177.584 0.014 0.000 1.169 32 A CA 1.581 53.624 52.037 0.010 0.000 0.635 32 A CB -0.465 18.542 19.000 0.011 0.000 0.810 32 A HN 0.456 nan 8.150 nan 0.000 0.445 33 L N -0.259 120.971 121.223 0.011 0.000 2.027 33 L HA -0.064 4.276 4.340 -0.001 0.000 0.206 33 L C 2.518 179.389 176.870 0.002 0.000 1.074 33 L CA 1.636 56.482 54.840 0.012 0.000 0.745 33 L CB -0.591 41.475 42.059 0.012 0.000 0.898 33 L HN 0.316 nan 8.230 nan 0.000 0.433 34 R N -0.404 120.095 120.500 -0.002 0.000 2.103 34 R HA -0.197 4.142 4.340 -0.001 0.000 0.242 34 R C 1.675 177.966 176.300 -0.015 0.000 1.142 34 R CA 1.698 57.793 56.100 -0.008 0.000 0.960 34 R CB -0.534 29.762 30.300 -0.007 0.000 0.858 34 R HN 0.432 nan 8.270 nan 0.000 0.439 35 D N -0.478 119.916 120.400 -0.010 0.000 2.310 35 D HA -0.046 4.593 4.640 -0.001 0.000 0.212 35 D C 1.187 177.473 176.300 -0.023 0.000 0.965 35 D CA 0.933 54.924 54.000 -0.014 0.000 0.879 35 D CB 0.072 40.870 40.800 -0.003 0.000 0.921 35 D HN 0.012 nan 8.370 nan 0.000 0.510 36 S N -0.467 115.221 115.700 -0.019 0.000 2.575 36 S HA 0.198 4.668 4.470 -0.001 0.000 0.215 36 S C 0.656 175.211 174.600 -0.076 0.000 0.966 36 S CA -0.194 57.984 58.200 -0.036 0.000 0.911 36 S CB 0.348 63.555 63.200 0.011 0.000 0.780 36 S HN 0.150 nan 8.310 nan 0.000 0.514 37 L N 1.953 123.137 121.223 -0.065 0.000 2.297 37 L HA 0.470 4.810 4.340 -0.001 0.000 0.277 37 L C -0.076 176.736 176.870 -0.098 0.000 1.040 37 L CA -0.318 54.478 54.840 -0.073 0.000 0.867 37 L CB 1.312 43.345 42.059 -0.043 0.000 1.244 37 L HN 0.028 nan 8.230 nan 0.000 0.433 38 S N 0.747 116.358 115.700 -0.147 0.000 2.536 38 S HA 0.420 4.890 4.470 -0.001 0.000 0.298 38 S C -0.070 174.364 174.600 -0.277 0.000 1.083 38 S CA -0.679 57.414 58.200 -0.179 0.000 0.995 38 S CB 1.577 64.664 63.200 -0.188 0.000 1.058 38 S HN 0.705 nan 8.310 nan 0.000 0.488 39 D N 1.605 121.842 120.400 -0.271 0.000 2.462 39 D HA 0.149 4.789 4.640 -0.001 0.000 0.221 39 D C 0.350 176.427 176.300 -0.372 0.000 1.173 39 D CA -0.410 53.344 54.000 -0.409 0.000 0.831 39 D CB -0.116 40.611 40.800 -0.121 0.000 1.001 39 D HN 0.622 nan 8.370 nan 0.000 0.499 40 K N 0.063 120.295 120.400 -0.279 0.000 2.286 40 K HA 0.275 4.595 4.320 -0.001 0.000 0.256 40 K C -2.435 174.093 176.600 -0.120 0.000 0.999 40 K CA -1.233 54.966 56.287 -0.147 0.000 0.908 40 K CB -0.155 32.277 32.500 -0.114 0.000 0.981 40 K HN -0.161 nan 8.250 nan 0.000 0.500 41 P HA 0.078 nan 4.420 nan 0.000 0.276 41 P C -1.182 176.151 177.300 0.054 0.000 1.230 41 P CA -0.301 62.865 63.100 0.110 0.000 0.776 41 P CB 1.294 33.032 31.700 0.064 0.000 0.888 42 A N 3.249 126.134 122.820 0.109 0.000 2.401 42 A HA 0.178 4.497 4.320 -0.001 0.000 0.259 42 A C 1.301 178.886 177.584 0.001 0.000 1.103 42 A CA -0.145 51.915 52.037 0.037 0.000 0.789 42 A CB 0.054 19.090 19.000 0.061 0.000 1.035 42 A HN 0.638 nan 8.150 nan 0.000 0.491 43 K N 1.536 121.917 120.400 -0.031 0.000 2.244 43 K HA 0.041 4.361 4.320 -0.001 0.000 0.200 43 K C -0.190 176.341 176.600 -0.115 0.000 1.052 43 K CA 0.601 56.865 56.287 -0.040 0.000 0.980 43 K CB 0.059 32.548 32.500 -0.019 0.000 0.838 43 K HN 0.787 nan 8.250 nan 0.000 0.481 44 N N 0.508 119.093 118.700 -0.192 0.000 2.265 44 N HA 0.355 5.095 4.740 -0.001 0.000 0.300 44 N C -1.140 174.207 175.510 -0.272 0.000 1.148 44 N CA -0.505 52.271 53.050 -0.456 0.000 0.772 44 N CB 2.182 40.148 38.487 -0.869 0.000 1.434 44 N HN 0.010 nan 8.380 nan 0.000 0.481 45 I N 1.359 121.765 120.570 -0.272 0.000 2.545 45 I HA 0.467 4.636 4.170 -0.001 0.000 0.292 45 I C -0.583 175.413 176.117 -0.202 0.000 1.040 45 I CA -0.694 60.535 61.300 -0.119 0.000 1.068 45 I CB 2.166 40.205 38.000 0.065 0.000 1.251 45 I HN 0.274 nan 8.210 nan 0.000 0.424 46 I N 6.595 127.097 120.570 -0.114 0.000 2.439 46 I HA 0.259 4.428 4.170 -0.001 0.000 0.283 46 I C -1.036 175.002 176.117 -0.131 0.000 1.023 46 I CA -0.660 60.568 61.300 -0.120 0.000 1.100 46 I CB 1.938 39.946 38.000 0.013 0.000 1.238 46 I HN 0.266 nan 8.210 nan 0.000 0.445 47 L N 8.314 129.407 121.223 -0.217 0.000 2.265 47 L HA 0.490 4.829 4.340 -0.001 0.000 0.289 47 L C -1.025 175.760 176.870 -0.143 0.000 1.033 47 L CA -0.192 54.553 54.840 -0.158 0.000 0.814 47 L CB 0.751 42.740 42.059 -0.117 0.000 1.203 47 L HN 0.360 nan 8.230 nan 0.000 0.423 48 L N 6.648 127.790 121.223 -0.136 0.000 2.272 48 L HA 0.454 4.794 4.340 -0.001 0.000 0.289 48 L C -0.351 176.431 176.870 -0.146 0.000 1.032 48 L CA -0.400 54.371 54.840 -0.115 0.000 0.810 48 L CB 1.443 43.436 42.059 -0.110 0.000 1.205 48 L HN 0.491 nan 8.230 nan 0.000 0.422 49 I N 2.753 123.276 120.570 -0.079 0.000 2.362 49 I HA 0.392 4.562 4.170 -0.001 0.000 0.289 49 I C 0.726 176.839 176.117 -0.007 0.000 0.994 49 I CA -0.318 60.944 61.300 -0.064 0.000 1.158 49 I CB 1.665 39.697 38.000 0.052 0.000 1.315 49 I HN 0.561 nan 8.210 nan 0.000 0.451 50 G N 4.763 113.512 108.800 -0.084 0.000 2.347 50 G HA2 0.209 4.169 3.960 -0.001 0.000 0.314 50 G HA3 0.209 4.169 3.960 -0.001 0.000 0.314 50 G C -0.427 174.421 174.900 -0.086 0.000 1.126 50 G CA -0.316 44.714 45.100 -0.118 0.000 0.929 50 G HN 0.571 nan 8.290 nan 0.000 0.441 51 D N 1.911 122.273 120.400 -0.063 0.000 2.371 51 D HA 0.361 5.001 4.640 -0.001 0.000 0.256 51 D C 1.422 177.649 176.300 -0.122 0.000 1.193 51 D CA 1.201 55.192 54.000 -0.015 0.000 0.881 51 D CB 0.918 41.809 40.800 0.152 0.000 1.143 51 D HN 0.822 nan 8.370 nan 0.000 0.473 52 G N 4.166 112.766 108.800 -0.334 0.000 2.148 52 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 52 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 52 G C 0.705 175.545 174.900 -0.101 0.000 0.981 52 G CA 0.337 45.305 45.100 -0.220 0.000 0.670 52 G HN 0.568 nan 8.290 nan 0.000 0.528 53 M N 2.317 121.834 119.600 -0.138 0.000 3.436 53 M HA 0.428 4.908 4.480 -0.001 0.000 0.240 53 M C 1.229 177.490 176.300 -0.064 0.000 1.469 53 M CA 0.507 55.746 55.300 -0.101 0.000 1.622 53 M CB -0.684 31.837 32.600 -0.132 0.000 1.098 53 M HN 0.301 nan 8.290 nan 0.000 0.568 54 G N 1.528 110.317 108.800 -0.017 0.000 2.653 54 G HA2 0.022 3.981 3.960 -0.001 0.000 0.265 54 G HA3 0.022 3.981 3.960 -0.001 0.000 0.265 54 G C 0.010 174.923 174.900 0.022 0.000 1.237 54 G CA -0.420 44.697 45.100 0.027 0.000 0.946 54 G HN 0.690 nan 8.290 nan 0.000 0.522 55 D N -0.996 119.430 120.400 0.043 0.000 2.149 55 D HA -0.149 4.491 4.640 -0.001 0.000 0.198 55 D C 2.590 178.913 176.300 0.038 0.000 0.990 55 D CA 1.756 55.779 54.000 0.039 0.000 0.839 55 D CB 0.150 40.980 40.800 0.050 0.000 0.948 55 D HN 0.311 nan 8.370 nan 0.000 0.460 56 S N -0.049 115.673 115.700 0.037 0.000 2.402 56 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 56 S C 1.752 176.363 174.600 0.018 0.000 1.021 56 S CA 1.009 59.224 58.200 0.026 0.000 0.974 56 S CB -0.076 63.134 63.200 0.016 0.000 0.800 56 S HN 0.059 nan 8.310 nan 0.000 0.484 57 E N 1.171 121.377 120.200 0.010 0.000 2.106 57 E HA 0.068 4.418 4.350 -0.001 0.000 0.192 57 E C 1.911 178.519 176.600 0.013 0.000 0.984 57 E CA 1.181 57.578 56.400 -0.006 0.000 0.806 57 E CB -0.285 29.395 29.700 -0.033 0.000 0.750 57 E HN 0.611 nan 8.360 nan 0.000 0.458 58 I N 0.449 121.031 120.570 0.020 0.000 2.202 58 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 58 I C 2.001 178.221 176.117 0.171 0.000 1.091 58 I CA 1.351 62.690 61.300 0.065 0.000 1.368 58 I CB -0.584 37.440 38.000 0.040 0.000 1.058 58 I HN 0.133 nan 8.210 nan 0.000 0.410 59 T N 1.117 115.737 114.554 0.110 0.000 2.652 59 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 59 T C 2.107 176.873 174.700 0.110 0.000 1.039 59 T CA 1.584 63.745 62.100 0.101 0.000 1.153 59 T CB -0.458 68.448 68.868 0.064 0.000 0.863 59 T HN 0.478 nan 8.240 nan 0.000 0.428 60 A N 1.454 124.330 122.820 0.092 0.000 1.940 60 A HA 0.078 4.397 4.320 -0.001 0.000 0.219 60 A C 2.623 180.308 177.584 0.169 0.000 1.176 60 A CA 2.020 54.117 52.037 0.101 0.000 0.631 60 A CB -1.091 17.942 19.000 0.055 0.000 0.814 60 A HN 0.540 nan 8.150 nan 0.000 0.446 61 A N -0.590 122.351 122.820 0.202 0.000 1.872 61 A HA -0.078 4.241 4.320 -0.001 0.000 0.214 61 A C 2.245 180.072 177.584 0.406 0.000 1.187 61 A CA 1.506 53.733 52.037 0.317 0.000 0.614 61 A CB -0.501 18.656 19.000 0.261 0.000 0.826 61 A HN 0.546 nan 8.150 nan 0.000 0.442 62 R N -0.145 120.544 120.500 0.315 0.000 2.080 62 R HA -0.209 4.130 4.340 -0.001 0.000 0.236 62 R C 1.903 178.149 176.300 -0.089 0.000 1.137 62 R CA 1.991 57.950 56.100 -0.236 0.000 0.943 62 R CB -0.433 29.757 30.300 -0.184 0.000 0.846 62 R HN 0.493 nan 8.270 nan 0.000 0.431 63 N N -0.098 118.623 118.700 0.035 0.000 2.037 63 N HA -0.249 4.490 4.740 -0.001 0.000 0.196 63 N C 1.495 177.049 175.510 0.073 0.000 1.034 63 N CA 1.775 54.853 53.050 0.047 0.000 0.861 63 N CB -0.662 37.873 38.487 0.080 0.000 1.039 63 N HN 0.367 nan 8.380 nan 0.000 0.427 64 Y N 0.350 120.685 120.300 0.057 0.000 2.184 64 Y HA 0.071 4.621 4.550 -0.001 0.000 0.290 64 Y C 2.122 178.080 175.900 0.098 0.000 1.129 64 Y CA 1.717 59.872 58.100 0.092 0.000 1.144 64 Y CB -0.232 38.323 38.460 0.159 0.000 0.995 64 Y HN 0.078 nan 8.280 nan 0.000 0.513 65 A N -0.846 122.117 122.820 0.239 0.000 1.997 65 A HA 0.101 4.421 4.320 -0.001 0.000 0.212 65 A C 1.672 179.252 177.584 -0.008 0.000 1.178 65 A CA 1.039 53.206 52.037 0.216 0.000 0.698 65 A CB -0.002 19.268 19.000 0.450 0.000 0.842 65 A HN 0.410 nan 8.150 nan 0.000 0.458 66 E N -0.928 119.196 120.200 -0.126 0.000 2.539 66 E HA 0.318 4.667 4.350 -0.001 0.000 0.215 66 E C 0.636 177.157 176.600 -0.131 0.000 0.965 66 E CA 0.612 56.906 56.400 -0.177 0.000 1.019 66 E CB 0.621 30.099 29.700 -0.370 0.000 1.059 66 E HN 0.679 nan 8.360 nan 0.000 0.496 67 G N 1.198 109.930 108.800 -0.113 0.000 2.716 67 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 67 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 67 G C 0.872 175.734 174.900 -0.065 0.000 1.337 67 G CA -0.107 44.944 45.100 -0.081 0.000 0.829 67 G HN 0.206 nan 8.290 nan 0.000 0.599 68 A N 0.448 123.246 122.820 -0.037 0.000 1.948 68 A HA 0.190 4.509 4.320 -0.001 0.000 0.220 68 A C 2.627 180.200 177.584 -0.018 0.000 1.177 68 A CA 2.722 54.748 52.037 -0.019 0.000 0.636 68 A CB -0.528 18.467 19.000 -0.007 0.000 0.815 68 A HN 2.422 nan 8.150 nan 0.000 0.449 69 G N -1.229 107.558 108.800 -0.022 0.000 3.189 69 G HA2 0.423 4.382 3.960 -0.001 0.000 0.225 69 G HA3 0.423 4.382 3.960 -0.001 0.000 0.225 69 G C 0.751 175.645 174.900 -0.009 0.000 1.159 69 G CA 0.631 45.723 45.100 -0.013 0.000 0.763 69 G HN 0.741 nan 8.290 nan 0.000 0.549 70 G N -0.190 108.591 108.800 -0.031 0.000 2.479 70 G HA2 0.417 4.376 3.960 -0.001 0.000 0.275 70 G HA3 0.417 4.376 3.960 -0.001 0.000 0.275 70 G C -0.899 174.028 174.900 0.044 0.000 1.421 70 G CA -0.450 44.632 45.100 -0.031 0.000 1.059 70 G HN 0.448 nan 8.290 nan 0.000 0.535 71 F N -1.377 118.442 119.950 -0.219 0.000 2.683 71 F HA 0.462 4.989 4.527 -0.001 0.000 0.333 71 F C -1.687 174.017 175.800 -0.161 0.000 1.160 71 F CA -1.553 56.355 58.000 -0.154 0.000 1.099 71 F CB 0.743 39.703 39.000 -0.067 0.000 1.344 71 F HN 0.283 nan 8.300 nan 0.000 0.534 72 F N 5.833 125.431 119.950 -0.588 0.000 2.472 72 F HA 0.300 4.826 4.527 -0.001 0.000 0.364 72 F C 1.430 176.682 175.800 -0.914 0.000 1.090 72 F CA -0.085 57.587 58.000 -0.548 0.000 1.188 72 F CB 1.309 40.103 39.000 -0.343 0.000 1.105 72 F HN 0.550 nan 8.300 nan 0.000 0.536 73 K N 2.030 122.246 120.400 -0.307 0.000 2.288 73 K HA 0.021 4.341 4.320 -0.001 0.000 0.201 73 K C 1.809 178.303 176.600 -0.178 0.000 1.048 73 K CA 1.058 57.204 56.287 -0.236 0.000 0.956 73 K CB -0.170 32.327 32.500 -0.006 0.000 0.746 73 K HN 0.825 nan 8.250 nan 0.000 0.461 74 G N -0.141 108.566 108.800 -0.155 0.000 2.765 74 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.218 74 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.218 74 G C 1.373 176.175 174.900 -0.163 0.000 1.271 74 G CA 0.054 45.070 45.100 -0.139 0.000 0.865 74 G HN 0.132 nan 8.290 nan 0.000 0.604 75 I N 1.557 122.010 120.570 -0.194 0.000 2.145 75 I HA -0.200 3.970 4.170 -0.001 0.000 0.244 75 I C 1.697 177.746 176.117 -0.113 0.000 1.075 75 I CA 1.530 62.717 61.300 -0.189 0.000 1.332 75 I CB -0.122 37.684 38.000 -0.324 0.000 1.033 75 I HN 0.114 nan 8.210 nan 0.000 0.410 76 D N 0.458 120.773 120.400 -0.141 0.000 2.340 76 D HA 0.083 4.723 4.640 -0.001 0.000 0.220 76 D C 1.695 178.018 176.300 0.039 0.000 1.039 76 D CA 0.605 54.559 54.000 -0.078 0.000 0.866 76 D CB 0.330 41.028 40.800 -0.170 0.000 0.913 76 D HN 0.321 nan 8.370 nan 0.000 0.523 77 A N 0.048 122.849 122.820 -0.033 0.000 2.275 77 A HA 0.168 4.488 4.320 -0.001 0.000 0.212 77 A C 0.606 178.240 177.584 0.083 0.000 1.201 77 A CA -0.110 52.011 52.037 0.140 0.000 0.843 77 A CB -0.061 18.990 19.000 0.085 0.000 0.873 77 A HN 0.060 nan 8.150 nan 0.000 0.492 78 L N 0.172 121.426 121.223 0.051 0.000 2.290 78 L HA 0.338 4.678 4.340 -0.001 0.000 0.284 78 L C -1.593 175.336 176.870 0.098 0.000 1.078 78 L CA -1.434 53.450 54.840 0.072 0.000 0.815 78 L CB 0.764 42.856 42.059 0.054 0.000 1.162 78 L HN 0.002 nan 8.230 nan 0.000 0.435 79 P HA -0.057 nan 4.420 nan 0.000 0.216 79 P C -0.041 177.303 177.300 0.073 0.000 1.153 79 P CA 0.832 63.996 63.100 0.106 0.000 0.844 79 P CB 0.291 32.071 31.700 0.132 0.000 0.787 80 L N 0.884 122.147 121.223 0.067 0.000 2.257 80 L HA 0.326 4.666 4.340 -0.001 0.000 0.290 80 L C 0.599 177.484 176.870 0.026 0.000 1.044 80 L CA 0.105 54.969 54.840 0.039 0.000 0.810 80 L CB 0.065 42.140 42.059 0.027 0.000 1.193 80 L HN 0.031 nan 8.230 nan 0.000 0.425 81 T N -0.047 114.519 114.554 0.021 0.000 2.907 81 T HA 0.965 5.315 4.350 -0.001 0.000 0.292 81 T C -0.022 174.682 174.700 0.007 0.000 1.043 81 T CA -0.637 61.468 62.100 0.007 0.000 1.003 81 T CB 2.704 71.583 68.868 0.018 0.000 1.084 81 T HN 0.732 nan 8.240 nan 0.000 0.483 82 G N 0.315 109.111 108.800 -0.008 0.000 2.619 82 G HA2 0.583 4.542 3.960 -0.001 0.000 0.305 82 G HA3 0.583 4.542 3.960 -0.001 0.000 0.305 82 G C -2.152 172.756 174.900 0.012 0.000 1.330 82 G CA -0.942 44.165 45.100 0.012 0.000 0.789 82 G HN 0.722 nan 8.290 nan 0.000 0.487 83 Q N -0.343 119.491 119.800 0.058 0.000 2.340 83 Q HA 0.617 4.956 4.340 -0.001 0.000 0.268 83 Q C -1.223 174.903 176.000 0.209 0.000 1.031 83 Q CA -0.782 55.085 55.803 0.106 0.000 0.804 83 Q CB 2.376 31.178 28.738 0.107 0.000 1.286 83 Q HN 0.693 nan 8.270 nan 0.000 0.448 84 Y N -1.256 119.100 120.300 0.092 0.000 2.570 84 Y HA 0.845 5.394 4.550 -0.001 0.000 0.345 84 Y C -0.708 175.262 175.900 0.116 0.000 1.014 84 Y CA -1.935 56.227 58.100 0.103 0.000 1.063 84 Y CB 0.602 39.124 38.460 0.103 0.000 1.272 84 Y HN 0.551 nan 8.280 nan 0.000 0.477 85 T N 0.133 114.727 114.554 0.067 0.000 2.829 85 T HA 0.467 4.817 4.350 -0.001 0.000 0.282 85 T C -0.598 173.910 174.700 -0.321 0.000 0.990 85 T CA -0.332 61.705 62.100 -0.106 0.000 1.028 85 T CB 0.717 69.639 68.868 0.091 0.000 0.951 85 T HN 0.946 nan 8.240 nan 0.000 0.460 86 H N -0.511 118.483 119.070 -0.127 0.000 2.750 86 H HA 0.289 4.844 4.556 -0.001 0.000 0.252 86 H C -0.189 175.075 175.328 -0.106 0.000 1.176 86 H CA -1.218 54.701 56.048 -0.214 0.000 0.987 86 H CB -1.241 28.458 29.762 -0.105 0.000 1.810 86 H HN 0.741 nan 8.280 nan 0.000 0.630 87 Y N 0.704 120.960 120.300 -0.073 0.000 2.805 87 Y HA 0.422 4.971 4.550 -0.001 0.000 0.337 87 Y C 0.430 176.319 175.900 -0.018 0.000 1.252 87 Y CA -0.611 57.479 58.100 -0.016 0.000 1.515 87 Y CB 0.357 38.793 38.460 -0.039 0.000 1.305 87 Y HN 0.331 nan 8.280 nan 0.000 0.600 88 A N 4.704 127.593 122.820 0.115 0.000 2.717 88 A HA 0.839 5.158 4.320 -0.001 0.000 0.262 88 A C -0.797 176.831 177.584 0.074 0.000 1.483 88 A CA -1.102 50.953 52.037 0.031 0.000 0.889 88 A CB 0.512 19.524 19.000 0.019 0.000 1.604 88 A HN 0.830 nan 8.150 nan 0.000 0.523 89 L N 0.294 121.536 121.223 0.032 0.000 2.370 89 L HA 0.373 4.712 4.340 -0.001 0.000 0.266 89 L C 0.001 176.884 176.870 0.022 0.000 1.002 89 L CA -0.798 54.055 54.840 0.022 0.000 0.818 89 L CB 1.689 43.761 42.059 0.022 0.000 1.325 89 L HN 0.784 nan 8.230 nan 0.000 0.418 90 N N 2.301 120.988 118.700 -0.022 0.000 2.475 90 N HA -0.017 4.723 4.740 -0.001 0.000 0.267 90 N C 0.628 176.120 175.510 -0.029 0.000 1.169 90 N CA 0.101 53.136 53.050 -0.024 0.000 0.947 90 N CB 1.238 39.698 38.487 -0.046 0.000 1.061 90 N HN 0.676 nan 8.380 nan 0.000 0.466 91 K N 3.731 124.093 120.400 -0.064 0.000 2.103 91 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 91 K C 1.091 177.611 176.600 -0.133 0.000 1.048 91 K CA 1.365 57.550 56.287 -0.170 0.000 0.930 91 K CB 0.233 32.431 32.500 -0.503 0.000 0.716 91 K HN 0.541 nan 8.250 nan 0.000 0.444 92 K N -0.731 119.609 120.400 -0.100 0.000 2.186 92 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 92 K C 1.992 178.572 176.600 -0.032 0.000 1.052 92 K CA 1.546 57.795 56.287 -0.064 0.000 0.965 92 K CB 0.203 32.667 32.500 -0.059 0.000 0.746 92 K HN 0.293 nan 8.250 nan 0.000 0.457 93 T N -3.527 111.007 114.554 -0.033 0.000 3.015 93 T HA 0.179 4.529 4.350 -0.001 0.000 0.250 93 T C 1.581 176.273 174.700 -0.014 0.000 1.057 93 T CA 0.515 62.604 62.100 -0.019 0.000 1.066 93 T CB 0.500 69.354 68.868 -0.022 0.000 0.959 93 T HN 0.279 nan 8.240 nan 0.000 0.488 94 G N 1.602 110.387 108.800 -0.025 0.000 2.189 94 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.267 94 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.267 94 G C 0.045 174.932 174.900 -0.021 0.000 0.975 94 G CA 0.539 45.625 45.100 -0.022 0.000 0.644 94 G HN 0.698 nan 8.290 nan 0.000 0.537 95 K N 0.787 121.164 120.400 -0.038 0.000 2.098 95 K HA 0.478 4.797 4.320 -0.001 0.000 0.257 95 K C -2.323 174.204 176.600 -0.123 0.000 0.999 95 K CA -2.008 54.239 56.287 -0.067 0.000 0.924 95 K CB 0.713 33.174 32.500 -0.066 0.000 1.028 95 K HN -0.037 nan 8.250 nan 0.000 0.466 96 P HA -0.083 nan 4.420 nan 0.000 0.265 96 P C -1.114 175.859 177.300 -0.545 0.000 1.193 96 P CA 0.308 63.178 63.100 -0.384 0.000 0.765 96 P CB 0.406 31.676 31.700 -0.717 0.000 0.823 97 D N 2.020 122.224 120.400 -0.327 0.000 2.414 97 D HA 0.139 4.778 4.640 -0.001 0.000 0.232 97 D C 0.206 176.393 176.300 -0.188 0.000 1.070 97 D CA -0.464 53.379 54.000 -0.261 0.000 0.839 97 D CB 0.376 41.135 40.800 -0.068 0.000 1.079 97 D HN 0.248 nan 8.370 nan 0.000 0.521 98 Y N 1.689 122.029 120.300 0.067 0.000 2.497 98 Y HA 0.042 4.592 4.550 -0.001 0.000 0.292 98 Y C 0.901 176.869 175.900 0.114 0.000 1.137 98 Y CA 0.329 58.474 58.100 0.075 0.000 1.285 98 Y CB 0.246 38.720 38.460 0.023 0.000 0.991 98 Y HN 0.150 nan 8.280 nan 0.000 0.556 99 V N 0.336 120.374 119.914 0.206 0.000 2.376 99 V HA 0.235 4.354 4.120 -0.001 0.000 0.287 99 V C 0.177 176.346 176.094 0.125 0.000 1.015 99 V CA -0.956 61.452 62.300 0.181 0.000 0.834 99 V CB 1.365 33.267 31.823 0.132 0.000 1.001 99 V HN 0.041 nan 8.190 nan 0.000 0.428 100 T N 3.250 117.903 114.554 0.166 0.000 2.874 100 T HA 0.379 4.729 4.350 -0.001 0.000 0.281 100 T C -0.298 174.446 174.700 0.073 0.000 0.994 100 T CA -0.514 61.653 62.100 0.111 0.000 1.015 100 T CB 1.105 70.065 68.868 0.154 0.000 1.028 100 T HN 0.919 nan 8.240 nan 0.000 0.523 101 D N 1.133 121.571 120.400 0.064 0.000 2.487 101 D HA 0.342 4.981 4.640 -0.001 0.000 0.262 101 D C 1.124 177.530 176.300 0.177 0.000 1.130 101 D CA -0.596 53.479 54.000 0.124 0.000 1.038 101 D CB 0.592 41.421 40.800 0.048 0.000 1.142 101 D HN 0.406 nan 8.370 nan 0.000 0.575 102 S N -0.402 115.449 115.700 0.252 0.000 2.370 102 S HA -0.114 4.356 4.470 -0.001 0.000 0.226 102 S C 1.944 176.534 174.600 -0.016 0.000 1.033 102 S CA 1.423 59.735 58.200 0.186 0.000 1.011 102 S CB -0.626 62.694 63.200 0.200 0.000 0.852 102 S HN 0.668 nan 8.310 nan 0.000 0.457 103 A N 1.960 124.754 122.820 -0.043 0.000 1.841 103 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 103 A C 2.428 179.879 177.584 -0.222 0.000 1.199 103 A CA 2.015 53.965 52.037 -0.146 0.000 0.621 103 A CB -1.410 17.518 19.000 -0.121 0.000 0.835 103 A HN 0.546 nan 8.150 nan 0.000 0.445 104 A N -0.045 122.670 122.820 -0.175 0.000 1.908 104 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 104 A C 2.546 180.003 177.584 -0.210 0.000 1.181 104 A CA 2.727 54.644 52.037 -0.201 0.000 0.627 104 A CB -1.013 17.911 19.000 -0.126 0.000 0.818 104 A HN 1.053 nan 8.150 nan 0.000 0.445 105 S N -0.038 115.576 115.700 -0.143 0.000 2.371 105 S HA 0.132 4.602 4.470 -0.001 0.000 0.224 105 S C 2.154 176.477 174.600 -0.462 0.000 1.029 105 S CA 1.184 59.317 58.200 -0.112 0.000 0.978 105 S CB -0.733 62.540 63.200 0.122 0.000 0.833 105 S HN 0.892 nan 8.310 nan 0.000 0.466 106 A N 1.879 124.219 122.820 -0.799 0.000 1.902 106 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 106 A C 2.409 179.269 177.584 -1.206 0.000 1.181 106 A CA 2.130 53.129 52.037 -1.731 0.000 0.623 106 A CB -1.756 16.635 19.000 -1.015 0.000 0.818 106 A HN 0.556 nan 8.150 nan 0.000 0.443 107 T N 0.353 114.510 114.554 -0.661 0.000 2.720 107 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 107 T C 2.211 176.647 174.700 -0.441 0.000 1.037 107 T CA 1.695 63.507 62.100 -0.480 0.000 1.144 107 T CB -0.497 68.154 68.868 -0.360 0.000 0.864 107 T HN 0.630 nan 8.240 nan 0.000 0.444 108 A N 1.367 123.959 122.820 -0.380 0.000 1.883 108 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 108 A C 2.152 179.682 177.584 -0.091 0.000 1.186 108 A CA 2.053 53.952 52.037 -0.230 0.000 0.624 108 A CB -1.067 17.838 19.000 -0.158 0.000 0.822 108 A HN 0.879 nan 8.150 nan 0.000 0.444 109 W N 0.573 121.868 121.300 -0.009 0.000 2.576 109 W HA 0.101 4.761 4.660 -0.001 0.000 0.270 109 W C 1.817 178.430 176.519 0.157 0.000 1.255 109 W CA 1.140 58.547 57.345 0.102 0.000 1.314 109 W CB -0.907 28.638 29.460 0.142 0.000 1.101 109 W HN 0.336 nan 8.180 nan 0.000 0.595 110 S N -1.403 114.203 115.700 -0.156 0.000 2.558 110 S HA 0.125 4.595 4.470 -0.001 0.000 0.217 110 S C 1.268 175.838 174.600 -0.050 0.000 0.975 110 S CA 1.005 59.220 58.200 0.025 0.000 0.912 110 S CB -0.312 62.773 63.200 -0.193 0.000 0.776 110 S HN 0.203 nan 8.310 nan 0.000 0.526 111 T N -0.288 114.023 114.554 -0.405 0.000 3.010 111 T HA 0.483 4.832 4.350 -0.001 0.000 0.252 111 T C 1.207 174.981 174.700 -1.543 0.000 0.963 111 T CA 0.454 62.065 62.100 -0.816 0.000 0.952 111 T CB 0.371 68.970 68.868 -0.447 0.000 1.182 111 T HN 0.770 nan 8.240 nan 0.000 0.495 112 G N 1.408 109.634 108.800 -0.958 0.000 2.157 112 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.248 112 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.248 112 G C 0.030 174.798 174.900 -0.220 0.000 0.979 112 G CA 0.217 44.981 45.100 -0.560 0.000 0.650 112 G HN 0.685 nan 8.290 nan 0.000 0.529 113 V N 0.927 120.633 119.914 -0.348 0.000 2.588 113 V HA 0.658 4.777 4.120 -0.001 0.000 0.304 113 V C 0.209 176.156 176.094 -0.246 0.000 1.042 113 V CA -1.311 60.814 62.300 -0.292 0.000 0.877 113 V CB 1.587 33.114 31.823 -0.495 0.000 0.996 113 V HN 0.205 nan 8.190 nan 0.000 0.425 114 K N 2.954 123.246 120.400 -0.181 0.000 2.336 114 K HA 0.387 4.707 4.320 -0.001 0.000 0.262 114 K C 0.032 176.534 176.600 -0.163 0.000 0.992 114 K CA 0.219 56.403 56.287 -0.171 0.000 0.927 114 K CB 1.131 33.556 32.500 -0.126 0.000 0.956 114 K HN 0.880 nan 8.250 nan 0.000 0.495 115 T N -0.201 114.262 114.554 -0.152 0.000 2.648 115 T HA 0.431 4.780 4.350 -0.001 0.000 0.304 115 T C -1.667 172.979 174.700 -0.090 0.000 1.312 115 T CA -0.752 61.260 62.100 -0.147 0.000 1.023 115 T CB 0.306 69.010 68.868 -0.274 0.000 1.612 115 T HN 0.425 nan 8.240 nan 0.000 0.487 116 Y N 0.865 121.115 120.300 -0.083 0.000 2.352 116 Y HA 0.706 5.256 4.550 -0.001 0.000 0.326 116 Y C 0.360 176.227 175.900 -0.054 0.000 1.166 116 Y CA -1.415 56.647 58.100 -0.064 0.000 1.182 116 Y CB 0.151 38.575 38.460 -0.060 0.000 1.216 116 Y HN 0.359 nan 8.280 nan 0.000 0.474 117 N N 1.763 120.514 118.700 0.085 0.000 2.294 117 N HA 0.218 4.958 4.740 -0.001 0.000 0.263 117 N C 1.098 176.638 175.510 0.050 0.000 1.281 117 N CA 1.618 54.683 53.050 0.026 0.000 0.846 117 N CB 0.718 39.230 38.487 0.041 0.000 1.061 117 N HN 1.146 nan 8.380 nan 0.000 0.478 118 G N -0.035 108.734 108.800 -0.051 0.000 2.232 118 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.226 118 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.226 118 G C 0.189 174.998 174.900 -0.152 0.000 0.996 118 G CA 0.124 45.205 45.100 -0.030 0.000 0.626 118 G HN 0.912 nan 8.290 nan 0.000 0.509 119 A N 0.427 122.971 122.820 -0.460 0.000 2.363 119 A HA 0.748 5.068 4.320 -0.001 0.000 0.270 119 A C 0.056 177.428 177.584 -0.352 0.000 1.121 119 A CA 0.123 51.793 52.037 -0.611 0.000 0.800 119 A CB 0.491 18.693 19.000 -1.330 0.000 1.052 119 A HN 0.863 nan 8.150 nan 0.000 0.493 120 L N 2.541 123.621 121.223 -0.239 0.000 2.345 120 L HA 0.522 4.862 4.340 -0.001 0.000 0.274 120 L C 1.099 177.860 176.870 -0.182 0.000 0.999 120 L CA 0.224 54.936 54.840 -0.213 0.000 0.849 120 L CB 1.483 43.440 42.059 -0.170 0.000 1.220 120 L HN 1.211 nan 8.230 nan 0.000 0.422 121 G N 2.872 111.550 108.800 -0.203 0.000 2.153 121 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.252 121 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.252 121 G C -0.121 174.855 174.900 0.127 0.000 0.994 121 G CA 0.356 45.398 45.100 -0.096 0.000 0.698 121 G HN 0.656 nan 8.290 nan 0.000 0.521 122 V N -2.392 117.526 119.914 0.008 0.000 2.876 122 V HA 0.835 4.955 4.120 -0.001 0.000 0.312 122 V C 0.169 176.275 176.094 0.020 0.000 1.085 122 V CA -0.633 61.714 62.300 0.079 0.000 0.945 122 V CB 2.060 33.921 31.823 0.064 0.000 1.017 122 V HN 0.391 nan 8.190 nan 0.000 0.428 123 D N 2.989 123.469 120.400 0.133 0.000 2.440 123 D HA 0.180 4.819 4.640 -0.001 0.000 0.269 123 D C 1.335 177.667 176.300 0.053 0.000 1.249 123 D CA -0.079 53.936 54.000 0.025 0.000 1.055 123 D CB 0.497 41.340 40.800 0.072 0.000 1.104 123 D HN 0.816 nan 8.370 nan 0.000 0.561 124 I N -3.250 117.286 120.570 -0.057 0.000 3.083 124 I HA -0.083 4.086 4.170 -0.001 0.000 0.273 124 I C 0.744 176.786 176.117 -0.125 0.000 1.297 124 I CA 0.770 62.060 61.300 -0.016 0.000 1.452 124 I CB -0.514 37.397 38.000 -0.148 0.000 1.078 124 I HN 0.219 nan 8.210 nan 0.000 0.484 125 H N 1.781 120.925 119.070 0.122 0.000 2.529 125 H HA 0.250 4.805 4.556 -0.001 0.000 0.277 125 H C 0.235 175.612 175.328 0.082 0.000 1.004 125 H CA 0.232 56.325 56.048 0.075 0.000 1.167 125 H CB 0.018 29.813 29.762 0.056 0.000 1.445 125 H HN 0.538 nan 8.280 nan 0.000 0.554 126 E N 0.038 120.358 120.200 0.201 0.000 3.413 126 E HA -0.187 4.163 4.350 -0.001 0.000 0.300 126 E C 0.412 177.078 176.600 0.110 0.000 0.891 126 E CA 0.410 56.909 56.400 0.165 0.000 1.050 126 E CB -0.843 28.936 29.700 0.133 0.000 1.534 126 E HN 0.330 nan 8.360 nan 0.000 0.436 127 K N 1.911 122.383 120.400 0.119 0.000 2.249 127 K HA 0.103 4.423 4.320 -0.001 0.000 0.280 127 K C -0.324 176.254 176.600 -0.036 0.000 1.033 127 K CA -0.377 55.921 56.287 0.018 0.000 0.946 127 K CB 0.676 33.178 32.500 0.003 0.000 1.005 127 K HN -0.127 nan 8.250 nan 0.000 0.469 128 D N 2.895 123.208 120.400 -0.145 0.000 2.414 128 D HA 0.119 4.758 4.640 -0.001 0.000 0.242 128 D C -0.164 175.918 176.300 -0.364 0.000 1.129 128 D CA 0.483 54.369 54.000 -0.190 0.000 0.885 128 D CB 0.484 41.063 40.800 -0.368 0.000 1.198 128 D HN 0.413 nan 8.370 nan 0.000 0.437 129 H N 0.483 119.520 119.070 -0.054 0.000 2.768 129 H HA 0.337 4.893 4.556 -0.001 0.000 0.371 129 H C -2.285 173.053 175.328 0.016 0.000 1.151 129 H CA -1.710 54.300 56.048 -0.062 0.000 1.165 129 H CB 1.966 31.669 29.762 -0.098 0.000 1.722 129 H HN 0.074 nan 8.280 nan 0.000 0.543 130 P HA 0.004 nan 4.420 nan 0.000 0.271 130 P C 0.078 177.437 177.300 0.098 0.000 1.216 130 P CA -0.096 63.066 63.100 0.104 0.000 0.776 130 P CB 0.603 32.343 31.700 0.066 0.000 0.881 131 T N -0.416 114.200 114.554 0.104 0.000 2.934 131 T HA 0.265 4.614 4.350 -0.001 0.000 0.283 131 T C 1.092 175.828 174.700 0.060 0.000 1.005 131 T CA -0.582 61.544 62.100 0.042 0.000 1.041 131 T CB 0.518 69.364 68.868 -0.037 0.000 1.042 131 T HN 0.159 nan 8.240 nan 0.000 0.505 132 I N 1.406 122.008 120.570 0.055 0.000 2.264 132 I HA -0.034 4.135 4.170 -0.001 0.000 0.248 132 I C 2.062 177.945 176.117 -0.390 0.000 1.111 132 I CA 1.195 62.396 61.300 -0.165 0.000 1.382 132 I CB -0.556 37.270 38.000 -0.291 0.000 1.060 132 I HN 0.804 nan 8.210 nan 0.000 0.418 133 L N 0.047 121.053 121.223 -0.362 0.000 2.056 133 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 133 L C 2.370 179.194 176.870 -0.078 0.000 1.078 133 L CA 1.679 56.374 54.840 -0.243 0.000 0.749 133 L CB -0.472 41.567 42.059 -0.034 0.000 0.901 133 L HN 0.261 nan 8.230 nan 0.000 0.433 134 E N -0.454 119.727 120.200 -0.032 0.000 2.110 134 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 134 E C 2.168 178.769 176.600 0.002 0.000 0.988 134 E CA 1.748 58.157 56.400 0.015 0.000 0.804 134 E CB -0.169 29.563 29.700 0.054 0.000 0.745 134 E HN 0.564 nan 8.360 nan 0.000 0.458 135 M N 0.333 119.921 119.600 -0.020 0.000 2.175 135 M HA -0.098 4.381 4.480 -0.001 0.000 0.264 135 M C 2.454 178.733 176.300 -0.036 0.000 1.063 135 M CA 1.293 56.579 55.300 -0.023 0.000 1.119 135 M CB -0.145 32.436 32.600 -0.031 0.000 1.377 135 M HN 0.123 nan 8.290 nan 0.000 0.415 136 A N 0.914 123.693 122.820 -0.069 0.000 1.865 136 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 136 A C 2.135 179.734 177.584 0.023 0.000 1.191 136 A CA 2.249 54.270 52.037 -0.027 0.000 0.623 136 A CB -0.789 18.197 19.000 -0.024 0.000 0.826 136 A HN 0.476 nan 8.150 nan 0.000 0.444 137 K N -0.280 120.139 120.400 0.032 0.000 2.113 137 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 137 K C 1.971 178.590 176.600 0.032 0.000 1.047 137 K CA 1.514 57.828 56.287 0.045 0.000 0.928 137 K CB -0.353 32.175 32.500 0.047 0.000 0.716 137 K HN 0.363 nan 8.250 nan 0.000 0.446 138 A N 0.466 123.299 122.820 0.022 0.000 2.014 138 A HA 0.062 4.382 4.320 -0.001 0.000 0.218 138 A C 2.100 179.694 177.584 0.017 0.000 1.163 138 A CA 1.360 53.408 52.037 0.018 0.000 0.652 138 A CB -0.433 18.576 19.000 0.015 0.000 0.808 138 A HN 0.463 nan 8.150 nan 0.000 0.449 139 A N -1.942 120.887 122.820 0.015 0.000 2.251 139 A HA 0.427 4.746 4.320 -0.001 0.000 0.209 139 A C 1.711 179.310 177.584 0.025 0.000 1.187 139 A CA 1.175 53.221 52.037 0.015 0.000 0.823 139 A CB -0.693 18.311 19.000 0.006 0.000 0.846 139 A HN 1.752 nan 8.150 nan 0.000 0.486 140 G N -1.895 106.925 108.800 0.033 0.000 2.176 140 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.232 140 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.232 140 G C -0.087 174.847 174.900 0.058 0.000 0.986 140 G CA 0.071 45.195 45.100 0.040 0.000 0.643 140 G HN 0.308 nan 8.290 nan 0.000 0.522 141 L N 1.609 122.873 121.223 0.068 0.000 2.439 141 L HA 0.687 5.027 4.340 -0.001 0.000 0.269 141 L C 1.252 178.201 176.870 0.132 0.000 1.179 141 L CA 0.499 55.403 54.840 0.106 0.000 0.828 141 L CB 0.724 42.849 42.059 0.110 0.000 1.106 141 L HN 0.558 nan 8.230 nan 0.000 0.467 142 A N 1.701 124.627 122.820 0.177 0.000 2.386 142 A HA 0.611 4.930 4.320 -0.001 0.000 0.248 142 A C 0.069 177.793 177.584 0.233 0.000 1.082 142 A CA -0.024 52.115 52.037 0.170 0.000 0.789 142 A CB 0.007 19.098 19.000 0.152 0.000 1.025 142 A HN 0.773 nan 8.150 nan 0.000 0.490 143 T N -0.942 113.721 114.554 0.181 0.000 2.886 143 T HA 0.728 5.078 4.350 -0.001 0.000 0.292 143 T C -0.244 174.556 174.700 0.166 0.000 1.012 143 T CA -0.012 62.231 62.100 0.239 0.000 0.982 143 T CB 1.768 70.765 68.868 0.215 0.000 1.018 143 T HN 1.467 nan 8.240 nan 0.000 0.451 144 G N 1.049 109.959 108.800 0.182 0.000 2.620 144 G HA2 0.595 4.555 3.960 -0.001 0.000 0.301 144 G HA3 0.595 4.555 3.960 -0.001 0.000 0.301 144 G C -1.569 173.397 174.900 0.109 0.000 1.347 144 G CA -0.815 44.336 45.100 0.085 0.000 0.971 144 G HN 0.756 nan 8.290 nan 0.000 0.488 145 N N 0.909 119.664 118.700 0.091 0.000 2.581 145 N HA 0.421 5.161 4.740 -0.001 0.000 0.279 145 N C -1.308 174.256 175.510 0.090 0.000 1.124 145 N CA -0.237 52.878 53.050 0.109 0.000 0.833 145 N CB 1.906 40.466 38.487 0.120 0.000 1.338 145 N HN 0.261 nan 8.380 nan 0.000 0.533 146 V N 1.444 121.411 119.914 0.089 0.000 2.555 146 V HA 0.774 4.894 4.120 -0.001 0.000 0.302 146 V C -0.127 176.054 176.094 0.145 0.000 1.038 146 V CA -0.683 61.672 62.300 0.091 0.000 0.887 146 V CB 1.554 33.399 31.823 0.037 0.000 0.991 146 V HN 0.686 nan 8.190 nan 0.000 0.434 147 S N 1.804 117.595 115.700 0.152 0.000 2.543 147 S HA 0.373 4.842 4.470 -0.001 0.000 0.271 147 S C 0.528 175.191 174.600 0.106 0.000 1.148 147 S CA 0.186 58.514 58.200 0.213 0.000 0.914 147 S CB 2.128 65.525 63.200 0.328 0.000 1.096 147 S HN 1.013 nan 8.310 nan 0.000 0.471 148 T N 1.278 115.826 114.554 -0.010 0.000 3.081 148 T HA 0.471 4.820 4.350 -0.001 0.000 0.255 148 T C 0.929 175.631 174.700 0.004 0.000 1.113 148 T CA 0.490 62.567 62.100 -0.038 0.000 1.082 148 T CB -0.143 68.649 68.868 -0.126 0.000 0.939 148 T HN 0.988 nan 8.240 nan 0.000 0.506 149 A N 1.227 124.078 122.820 0.053 0.000 2.257 149 A HA 0.496 4.815 4.320 -0.001 0.000 0.289 149 A C 0.128 177.794 177.584 0.136 0.000 1.095 149 A CA -0.748 51.364 52.037 0.124 0.000 0.836 149 A CB 0.135 19.290 19.000 0.258 0.000 1.111 149 A HN 0.516 nan 8.150 nan 0.000 0.497 150 E N -0.671 119.605 120.200 0.127 0.000 2.653 150 E HA -0.090 4.259 4.350 -0.001 0.000 0.264 150 E C 0.455 177.089 176.600 0.057 0.000 0.949 150 E CA -0.198 56.261 56.400 0.098 0.000 0.953 150 E CB 0.183 29.958 29.700 0.125 0.000 0.925 150 E HN 0.495 nan 8.360 nan 0.000 0.475 151 L N 3.330 124.573 121.223 0.034 0.000 2.275 151 L HA -0.160 4.180 4.340 -0.001 0.000 0.215 151 L C 1.631 178.432 176.870 -0.114 0.000 1.119 151 L CA 1.735 56.581 54.840 0.011 0.000 0.790 151 L CB -0.424 41.668 42.059 0.055 0.000 0.919 151 L HN 0.518 nan 8.230 nan 0.000 0.443 152 Q N -1.067 118.561 119.800 -0.287 0.000 2.451 152 Q HA -0.008 4.331 4.340 -0.001 0.000 0.206 152 Q C 0.472 176.106 176.000 -0.610 0.000 0.947 152 Q CA 0.016 55.457 55.803 -0.603 0.000 0.937 152 Q CB -0.185 27.847 28.738 -1.177 0.000 1.025 152 Q HN 0.320 nan 8.270 nan 0.000 0.511 153 D N -0.551 119.672 120.400 -0.294 0.000 2.378 153 D HA 0.109 4.748 4.640 -0.001 0.000 0.238 153 D C 0.955 177.204 176.300 -0.084 0.000 1.180 153 D CA 0.526 54.489 54.000 -0.062 0.000 0.895 153 D CB 0.861 41.735 40.800 0.122 0.000 1.192 153 D HN 0.121 nan 8.370 nan 0.000 0.438 154 A N 2.142 124.944 122.820 -0.030 0.000 1.869 154 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 154 A C 2.151 179.611 177.584 -0.207 0.000 1.203 154 A CA 2.652 54.630 52.037 -0.099 0.000 0.638 154 A CB -1.124 17.846 19.000 -0.050 0.000 0.831 154 A HN 0.709 nan 8.150 nan 0.000 0.450 155 T N 0.434 114.804 114.554 -0.307 0.000 2.622 155 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 155 T C -0.108 174.394 174.700 -0.329 0.000 1.047 155 T CA 1.903 63.716 62.100 -0.477 0.000 1.159 155 T CB -1.304 66.864 68.868 -1.167 0.000 0.863 155 T HN 0.482 nan 8.240 nan 0.000 0.422 156 P HA 0.077 nan 4.420 nan 0.000 0.216 156 P C 1.489 178.728 177.300 -0.102 0.000 1.153 156 P CA 1.226 64.270 63.100 -0.094 0.000 0.848 156 P CB -0.295 31.398 31.700 -0.012 0.000 0.787 157 A N 0.501 123.233 122.820 -0.147 0.000 1.940 157 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 157 A C 2.365 179.833 177.584 -0.192 0.000 1.176 157 A CA 2.129 54.067 52.037 -0.164 0.000 0.631 157 A CB -1.658 17.230 19.000 -0.187 0.000 0.814 157 A HN 0.211 nan 8.150 nan 0.000 0.446 158 A N -0.508 122.179 122.820 -0.223 0.000 2.076 158 A HA -0.006 4.313 4.320 -0.001 0.000 0.220 158 A C 2.007 179.436 177.584 -0.257 0.000 1.160 158 A CA 1.390 53.258 52.037 -0.282 0.000 0.653 158 A CB -0.494 18.286 19.000 -0.366 0.000 0.801 158 A HN 0.505 nan 8.150 nan 0.000 0.455 159 L N -0.798 120.330 121.223 -0.157 0.000 2.341 159 L HA -0.034 4.305 4.340 -0.001 0.000 0.214 159 L C 1.923 178.730 176.870 -0.105 0.000 1.115 159 L CA 1.061 55.850 54.840 -0.086 0.000 0.820 159 L CB 0.090 42.175 42.059 0.043 0.000 0.944 159 L HN 0.447 nan 8.230 nan 0.000 0.452 160 V N -5.357 114.473 119.914 -0.141 0.000 3.497 160 V HA 0.523 4.642 4.120 -0.001 0.000 0.272 160 V C 0.586 176.588 176.094 -0.153 0.000 1.474 160 V CA 0.011 62.252 62.300 -0.098 0.000 1.025 160 V CB 0.198 31.999 31.823 -0.036 0.000 0.820 160 V HN 0.071 nan 8.190 nan 0.000 0.437 161 A N 0.277 122.936 122.820 -0.268 0.000 2.380 161 A HA 0.849 5.168 4.320 -0.001 0.000 0.315 161 A C -0.954 176.354 177.584 -0.460 0.000 1.101 161 A CA -0.521 51.371 52.037 -0.241 0.000 0.771 161 A CB 0.963 19.875 19.000 -0.148 0.000 1.287 161 A HN 0.534 nan 8.150 nan 0.000 0.436 162 H N 1.245 120.285 119.070 -0.050 0.000 2.860 162 H HA 0.530 5.086 4.556 -0.001 0.000 0.312 162 H C -0.781 174.526 175.328 -0.035 0.000 0.995 162 H CA -0.329 55.689 56.048 -0.049 0.000 1.311 162 H CB 1.258 30.996 29.762 -0.041 0.000 1.478 162 H HN 0.721 nan 8.280 nan 0.000 0.508 163 V N -0.081 119.856 119.914 0.038 0.000 3.188 163 V HA 0.402 4.522 4.120 -0.001 0.000 0.305 163 V C 0.996 177.107 176.094 0.028 0.000 1.232 163 V CA -0.653 61.666 62.300 0.031 0.000 1.043 163 V CB 1.855 33.685 31.823 0.011 0.000 1.068 163 V HN 0.697 nan 8.190 nan 0.000 0.439 164 T N -2.241 112.350 114.554 0.061 0.000 3.051 164 T HA 0.248 4.598 4.350 -0.001 0.000 0.255 164 T C 0.833 175.613 174.700 0.133 0.000 1.085 164 T CA 0.887 63.060 62.100 0.122 0.000 1.109 164 T CB 0.068 69.021 68.868 0.141 0.000 0.921 164 T HN 1.255 nan 8.240 nan 0.000 0.488 165 S N 0.836 116.581 115.700 0.076 0.000 2.526 165 S HA 0.421 4.890 4.470 -0.001 0.000 0.293 165 S C 0.984 175.609 174.600 0.042 0.000 1.092 165 S CA -1.054 57.186 58.200 0.067 0.000 0.980 165 S CB 1.597 64.837 63.200 0.067 0.000 1.048 165 S HN 0.482 nan 8.310 nan 0.000 0.483 166 R N 2.914 123.435 120.500 0.036 0.000 2.285 166 R HA 0.113 4.452 4.340 -0.001 0.000 0.213 166 R C 0.798 177.197 176.300 0.165 0.000 1.068 166 R CA 0.568 56.705 56.100 0.062 0.000 1.004 166 R CB -0.263 30.064 30.300 0.046 0.000 0.873 166 R HN 0.429 nan 8.270 nan 0.000 0.467 167 K N 0.634 121.094 120.400 0.100 0.000 2.439 167 K HA 0.018 4.338 4.320 -0.001 0.000 0.197 167 K C 0.399 177.061 176.600 0.104 0.000 1.041 167 K CA 0.404 56.719 56.287 0.048 0.000 0.970 167 K CB 0.086 32.572 32.500 -0.024 0.000 0.773 167 K HN 0.180 nan 8.250 nan 0.000 0.479 168 c N 2.668 121.353 118.600 0.142 0.000 3.247 168 c HA 0.125 4.694 4.570 -0.001 0.000 0.573 168 c C 1.542 175.739 174.090 0.177 0.000 1.106 168 c CA -0.830 55.567 56.329 0.113 0.000 1.209 168 c CB -2.505 40.040 42.510 0.057 0.000 1.460 168 c HN 0.308 nan 8.230 nan 0.000 0.634 169 Y N 1.740 122.009 120.300 -0.052 0.000 2.097 169 Y HA 0.070 4.620 4.550 -0.001 0.000 0.282 169 Y C 1.885 177.720 175.900 -0.108 0.000 1.152 169 Y CA 1.686 59.742 58.100 -0.074 0.000 1.136 169 Y CB -0.687 37.736 38.460 -0.061 0.000 0.975 169 Y HN 0.519 nan 8.280 nan 0.000 0.498 170 G N -2.998 105.852 108.800 0.082 0.000 3.015 170 G HA2 0.387 4.347 3.960 -0.001 0.000 0.281 170 G HA3 0.387 4.347 3.960 -0.001 0.000 0.281 170 G C -2.178 172.717 174.900 -0.008 0.000 1.386 170 G CA -1.131 43.959 45.100 -0.017 0.000 0.959 170 G HN -0.226 nan 8.290 nan 0.000 0.522 171 P HA -0.185 nan 4.420 nan 0.000 0.216 171 P C 2.300 179.600 177.300 -0.001 0.000 1.157 171 P CA 2.344 65.439 63.100 -0.007 0.000 0.880 171 P CB 0.170 31.867 31.700 -0.005 0.000 0.791 172 S N -0.618 115.080 115.700 -0.003 0.000 2.359 172 S HA -0.239 4.231 4.470 -0.001 0.000 0.223 172 S C 2.026 176.623 174.600 -0.006 0.000 1.039 172 S CA 1.918 60.116 58.200 -0.005 0.000 1.042 172 S CB -1.216 61.979 63.200 -0.008 0.000 0.915 172 S HN 0.103 nan 8.310 nan 0.000 0.439 173 A N 0.347 123.164 122.820 -0.005 0.000 1.930 173 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 173 A C 2.412 179.998 177.584 0.003 0.000 1.175 173 A CA 2.074 54.106 52.037 -0.009 0.000 0.627 173 A CB -1.495 17.496 19.000 -0.016 0.000 0.815 173 A HN 0.627 nan 8.150 nan 0.000 0.443 174 T N 0.242 114.803 114.554 0.012 0.000 2.708 174 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 174 T C 2.216 176.922 174.700 0.010 0.000 1.037 174 T CA 1.724 63.833 62.100 0.015 0.000 1.146 174 T CB -0.355 68.522 68.868 0.015 0.000 0.865 174 T HN 0.493 nan 8.240 nan 0.000 0.435 175 S N 0.905 116.608 115.700 0.006 0.000 2.400 175 S HA -0.143 4.326 4.470 -0.001 0.000 0.232 175 S C 1.999 176.600 174.600 0.002 0.000 1.025 175 S CA 1.211 59.414 58.200 0.005 0.000 0.993 175 S CB -0.212 62.989 63.200 0.003 0.000 0.808 175 S HN 0.628 nan 8.310 nan 0.000 0.478 176 E N 0.289 120.489 120.200 -0.000 0.000 2.276 176 E HA 0.073 4.422 4.350 -0.001 0.000 0.193 176 E C 1.567 178.166 176.600 -0.002 0.000 0.983 176 E CA 0.508 56.906 56.400 -0.004 0.000 0.861 176 E CB 0.195 29.889 29.700 -0.009 0.000 0.817 176 E HN 0.313 nan 8.360 nan 0.000 0.485 177 K N -1.145 119.257 120.400 0.002 0.000 2.474 177 K HA 0.222 4.542 4.320 -0.001 0.000 0.204 177 K C -0.019 176.591 176.600 0.017 0.000 1.220 177 K CA 0.067 56.357 56.287 0.006 0.000 0.966 177 K CB 1.300 33.802 32.500 0.003 0.000 1.049 177 K HN 0.014 nan 8.250 nan 0.000 0.554 178 c N 2.300 120.911 118.600 0.019 0.000 3.163 178 c HA 0.282 4.851 4.570 -0.001 0.000 0.228 178 c C -1.885 172.216 174.090 0.020 0.000 1.593 178 c CA -1.380 54.965 56.329 0.026 0.000 1.489 178 c CB 0.041 42.571 42.510 0.033 0.000 2.294 178 c HN 0.194 nan 8.230 nan 0.000 0.508 179 P HA -0.161 nan 4.420 nan 0.000 0.217 179 P C 1.763 179.070 177.300 0.012 0.000 1.151 179 P CA 2.048 65.154 63.100 0.010 0.000 0.849 179 P CB 0.091 31.795 31.700 0.006 0.000 0.787 180 G N -1.320 107.489 108.800 0.015 0.000 2.471 180 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 180 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 180 G C 1.242 176.153 174.900 0.017 0.000 1.125 180 G CA 0.749 45.858 45.100 0.015 0.000 0.775 180 G HN 0.352 nan 8.290 nan 0.000 0.548 181 N N 0.164 118.877 118.700 0.022 0.000 2.356 181 N HA 0.306 5.046 4.740 -0.001 0.000 0.178 181 N C 1.074 176.596 175.510 0.020 0.000 1.075 181 N CA 0.167 53.232 53.050 0.024 0.000 0.889 181 N CB 0.295 38.800 38.487 0.030 0.000 0.999 181 N HN 0.276 nan 8.380 nan 0.000 0.464 182 A N 0.927 123.757 122.820 0.017 0.000 2.567 182 A HA -0.030 4.289 4.320 -0.001 0.000 0.240 182 A C 1.279 178.873 177.584 0.016 0.000 1.053 182 A CA -0.155 51.891 52.037 0.015 0.000 0.755 182 A CB 0.042 19.049 19.000 0.011 0.000 0.978 182 A HN 0.249 nan 8.150 nan 0.000 0.507 183 L N 2.010 123.245 121.223 0.020 0.000 2.013 183 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 183 L C 2.632 179.513 176.870 0.018 0.000 1.073 183 L CA 2.738 57.593 54.840 0.025 0.000 0.753 183 L CB -0.571 41.510 42.059 0.036 0.000 0.890 183 L HN 0.900 nan 8.230 nan 0.000 0.432 184 E N -0.753 119.456 120.200 0.015 0.000 2.516 184 E HA -0.216 4.133 4.350 -0.001 0.000 0.199 184 E C 1.125 177.729 176.600 0.006 0.000 1.069 184 E CA 0.807 57.212 56.400 0.010 0.000 0.876 184 E CB -0.128 29.577 29.700 0.008 0.000 0.843 184 E HN 0.374 nan 8.360 nan 0.000 0.530 185 K N -0.244 120.161 120.400 0.007 0.000 2.455 185 K HA 0.266 4.586 4.320 -0.001 0.000 0.206 185 K C 0.576 177.179 176.600 0.004 0.000 1.027 185 K CA 0.501 56.791 56.287 0.005 0.000 1.113 185 K CB 0.881 33.384 32.500 0.005 0.000 0.850 185 K HN 0.233 nan 8.250 nan 0.000 0.503 186 G N -0.009 108.794 108.800 0.005 0.000 2.137 186 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.237 186 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.237 186 G C 0.333 175.236 174.900 0.006 0.000 1.002 186 G CA -0.149 44.954 45.100 0.004 0.000 0.702 186 G HN 0.487 nan 8.290 nan 0.000 0.515 187 G N -1.182 107.624 108.800 0.011 0.000 2.491 187 G HA2 0.596 4.556 3.960 -0.001 0.000 0.327 187 G HA3 0.596 4.556 3.960 -0.001 0.000 0.327 187 G C 0.794 175.706 174.900 0.021 0.000 1.189 187 G CA -0.087 45.022 45.100 0.013 0.000 0.956 187 G HN 0.231 nan 8.290 nan 0.000 0.491 188 K N -0.426 119.988 120.400 0.023 0.000 2.280 188 K HA 0.191 4.511 4.320 -0.001 0.000 0.202 188 K C 1.275 177.899 176.600 0.040 0.000 1.047 188 K CA 1.011 57.319 56.287 0.034 0.000 0.942 188 K CB -0.120 32.404 32.500 0.040 0.000 0.739 188 K HN 0.962 nan 8.250 nan 0.000 0.457 189 G N 0.462 109.281 108.800 0.031 0.000 2.434 189 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.671 189 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.671 189 G C -0.410 174.496 174.900 0.010 0.000 1.280 189 G CA -0.478 44.636 45.100 0.023 0.000 0.975 189 G HN 0.208 nan 8.290 nan 0.000 0.510 190 S N -0.914 114.782 115.700 -0.006 0.000 2.587 190 S HA 0.415 4.884 4.470 -0.001 0.000 0.260 190 S C 1.867 176.439 174.600 -0.047 0.000 1.353 190 S CA 0.333 58.521 58.200 -0.021 0.000 0.995 190 S CB 0.579 63.758 63.200 -0.035 0.000 0.912 190 S HN 0.988 nan 8.310 nan 0.000 0.568 191 I N 1.036 121.568 120.570 -0.063 0.000 2.118 191 I HA -0.224 3.946 4.170 -0.001 0.000 0.241 191 I C 2.773 178.799 176.117 -0.152 0.000 1.070 191 I CA 1.913 63.146 61.300 -0.111 0.000 1.327 191 I CB -1.070 36.837 38.000 -0.155 0.000 1.034 191 I HN 0.762 nan 8.210 nan 0.000 0.405 192 T N -0.091 114.334 114.554 -0.215 0.000 2.708 192 T HA -0.200 4.149 4.350 -0.001 0.000 0.266 192 T C 1.751 176.310 174.700 -0.234 0.000 1.037 192 T CA 1.502 63.408 62.100 -0.325 0.000 1.146 192 T CB -0.347 68.174 68.868 -0.578 0.000 0.865 192 T HN 0.391 nan 8.240 nan 0.000 0.435 193 E N 0.981 121.081 120.200 -0.166 0.000 2.085 193 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 193 E C 2.497 179.072 176.600 -0.043 0.000 0.994 193 E CA 1.106 57.453 56.400 -0.088 0.000 0.801 193 E CB -0.140 29.540 29.700 -0.033 0.000 0.743 193 E HN 0.528 nan 8.360 nan 0.000 0.453 194 Q N 0.294 120.073 119.800 -0.036 0.000 2.167 194 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 194 Q C 2.353 178.349 176.000 -0.006 0.000 0.970 194 Q CA 0.691 56.493 55.803 -0.001 0.000 0.855 194 Q CB -0.048 28.693 28.738 0.006 0.000 0.911 194 Q HN 0.335 nan 8.270 nan 0.000 0.438 195 L N 0.199 121.397 121.223 -0.043 0.000 2.017 195 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 195 L C 1.878 178.759 176.870 0.019 0.000 1.073 195 L CA 0.970 55.797 54.840 -0.022 0.000 0.745 195 L CB -0.145 41.886 42.059 -0.047 0.000 0.894 195 L HN 0.229 nan 8.230 nan 0.000 0.432 196 L N 0.512 121.726 121.223 -0.015 0.000 2.083 196 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 196 L C 2.365 179.299 176.870 0.108 0.000 1.083 196 L CA 1.501 56.352 54.840 0.019 0.000 0.752 196 L CB -1.618 40.392 42.059 -0.082 0.000 0.899 196 L HN 0.397 nan 8.230 nan 0.000 0.433 197 N N -0.199 118.536 118.700 0.059 0.000 2.188 197 N HA -0.097 4.643 4.740 -0.001 0.000 0.184 197 N C 1.878 177.439 175.510 0.086 0.000 1.018 197 N CA 1.386 54.482 53.050 0.077 0.000 0.858 197 N CB -0.318 38.215 38.487 0.076 0.000 0.989 197 N HN 0.327 nan 8.380 nan 0.000 0.426 198 A N 0.666 123.536 122.820 0.083 0.000 1.933 198 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 198 A C 1.091 178.731 177.584 0.093 0.000 1.175 198 A CA 0.986 53.071 52.037 0.080 0.000 0.628 198 A CB -0.472 18.567 19.000 0.064 0.000 0.814 198 A HN 0.384 nan 8.150 nan 0.000 0.444 199 R N -1.828 118.759 120.500 0.145 0.000 3.267 199 R HA -0.169 4.170 4.340 -0.001 0.000 0.254 199 R C 0.193 176.550 176.300 0.095 0.000 0.993 199 R CA 0.107 56.293 56.100 0.142 0.000 0.670 199 R CB -2.066 28.253 30.300 0.032 0.000 1.125 199 R HN 0.892 nan 8.270 nan 0.000 0.434 200 A N 0.563 123.460 122.820 0.129 0.000 2.466 200 A HA 0.036 4.355 4.320 -0.001 0.000 0.238 200 A C 1.110 178.749 177.584 0.091 0.000 1.074 200 A CA 0.253 52.356 52.037 0.110 0.000 0.774 200 A CB 0.268 19.342 19.000 0.124 0.000 1.015 200 A HN 0.515 nan 8.150 nan 0.000 0.498 201 D N -0.153 120.287 120.400 0.066 0.000 2.097 201 D HA -0.041 4.598 4.640 -0.001 0.000 0.195 201 D C 0.303 176.625 176.300 0.037 0.000 0.989 201 D CA 1.617 55.635 54.000 0.030 0.000 0.827 201 D CB -0.051 40.761 40.800 0.019 0.000 0.966 201 D HN 0.226 nan 8.370 nan 0.000 0.456 202 V N 0.326 120.266 119.914 0.043 0.000 2.540 202 V HA 0.379 4.498 4.120 -0.001 0.000 0.302 202 V C -0.294 175.837 176.094 0.062 0.000 1.035 202 V CA -0.389 61.933 62.300 0.036 0.000 0.873 202 V CB 2.259 34.074 31.823 -0.014 0.000 0.992 202 V HN -0.080 nan 8.190 nan 0.000 0.428 203 T N 6.391 120.982 114.554 0.062 0.000 3.170 203 T HA 0.625 4.975 4.350 -0.001 0.000 0.315 203 T C -0.923 173.800 174.700 0.040 0.000 0.967 203 T CA -0.300 61.834 62.100 0.056 0.000 1.024 203 T CB 0.680 69.579 68.868 0.052 0.000 1.018 203 T HN 0.397 nan 8.240 nan 0.000 0.449 204 L N 2.601 123.875 121.223 0.085 0.000 2.438 204 L HA 0.920 5.259 4.340 -0.001 0.000 0.270 204 L C 0.453 177.440 176.870 0.195 0.000 0.972 204 L CA -0.677 54.266 54.840 0.172 0.000 0.831 204 L CB 2.057 44.288 42.059 0.287 0.000 1.273 204 L HN 0.864 nan 8.230 nan 0.000 0.405 205 G N 1.187 110.109 108.800 0.202 0.000 2.435 205 G HA2 0.549 4.508 3.960 -0.001 0.000 0.296 205 G HA3 0.549 4.508 3.960 -0.001 0.000 0.296 205 G C -0.912 174.088 174.900 0.168 0.000 1.240 205 G CA 0.067 45.287 45.100 0.200 0.000 0.872 205 G HN 0.745 nan 8.290 nan 0.000 0.480 206 G N -2.015 106.861 108.800 0.126 0.000 2.606 206 G HA2 0.604 4.564 3.960 -0.001 0.000 0.262 206 G HA3 0.604 4.564 3.960 -0.001 0.000 0.262 206 G C 0.959 175.902 174.900 0.071 0.000 1.394 206 G CA 0.331 45.486 45.100 0.092 0.000 1.044 206 G HN 2.291 nan 8.290 nan 0.000 0.553 207 G N -2.140 106.713 108.800 0.088 0.000 2.255 207 G HA2 0.192 4.151 3.960 -0.001 0.000 0.239 207 G HA3 0.192 4.151 3.960 -0.001 0.000 0.239 207 G C 0.910 175.921 174.900 0.185 0.000 1.083 207 G CA 0.848 46.023 45.100 0.126 0.000 0.826 207 G HN 1.531 nan 8.290 nan 0.000 0.493 208 A N -0.000 122.885 122.820 0.108 0.000 1.968 208 A HA 0.177 4.497 4.320 -0.001 0.000 0.217 208 A C 2.164 179.853 177.584 0.175 0.000 1.169 208 A CA 2.187 54.283 52.037 0.098 0.000 0.638 208 A CB -0.260 18.730 19.000 -0.017 0.000 0.812 208 A HN 0.805 nan 8.150 nan 0.000 0.446 209 K N -0.336 120.141 120.400 0.128 0.000 2.089 209 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 209 K C 1.650 178.314 176.600 0.107 0.000 1.048 209 K CA 2.107 58.456 56.287 0.103 0.000 0.926 209 K CB -0.412 32.141 32.500 0.088 0.000 0.714 209 K HN 0.396 nan 8.250 nan 0.000 0.448 210 T N 0.297 114.921 114.554 0.116 0.000 2.995 210 T HA -0.023 4.327 4.350 -0.001 0.000 0.269 210 T C 1.118 175.768 174.700 -0.083 0.000 1.091 210 T CA 0.780 62.888 62.100 0.013 0.000 1.128 210 T CB -0.176 68.672 68.868 -0.033 0.000 0.891 210 T HN 0.182 nan 8.240 nan 0.000 0.492 211 F N 1.320 121.250 119.950 -0.033 0.000 2.771 211 F HA 0.245 4.772 4.527 -0.001 0.000 0.299 211 F C 2.192 177.969 175.800 -0.038 0.000 1.177 211 F CA -0.060 57.906 58.000 -0.057 0.000 1.450 211 F CB -0.254 38.690 39.000 -0.092 0.000 1.114 211 F HN 0.136 nan 8.300 nan 0.000 0.587 212 A N -0.861 122.027 122.820 0.113 0.000 2.251 212 A HA 0.062 4.382 4.320 -0.001 0.000 0.209 212 A C 0.928 178.534 177.584 0.035 0.000 1.187 212 A CA -0.039 52.038 52.037 0.067 0.000 0.823 212 A CB -0.413 18.620 19.000 0.055 0.000 0.846 212 A HN 0.238 nan 8.150 nan 0.000 0.486 213 E N 0.845 121.052 120.200 0.012 0.000 2.374 213 E HA 0.331 4.680 4.350 -0.001 0.000 0.260 213 E C -0.242 176.361 176.600 0.005 0.000 1.101 213 E CA 0.053 56.452 56.400 -0.001 0.000 0.907 213 E CB 0.694 30.380 29.700 -0.024 0.000 1.014 213 E HN 0.399 nan 8.360 nan 0.000 0.427 214 T N -1.382 113.180 114.554 0.013 0.000 2.859 214 T HA 0.589 4.939 4.350 -0.001 0.000 0.281 214 T C -0.021 174.694 174.700 0.026 0.000 1.005 214 T CA -1.112 61.004 62.100 0.027 0.000 1.025 214 T CB 1.617 70.504 68.868 0.032 0.000 0.977 214 T HN 0.489 nan 8.240 nan 0.000 0.458 215 A N 2.050 124.898 122.820 0.047 0.000 2.407 215 A HA 0.496 4.816 4.320 -0.001 0.000 0.248 215 A C 1.446 179.058 177.584 0.047 0.000 1.082 215 A CA -0.153 51.916 52.037 0.053 0.000 0.785 215 A CB -0.054 19.007 19.000 0.102 0.000 1.020 215 A HN 1.132 nan 8.150 nan 0.000 0.489 216 T N -1.569 113.006 114.554 0.036 0.000 3.086 216 T HA 0.559 4.909 4.350 -0.001 0.000 0.250 216 T C 0.322 175.037 174.700 0.024 0.000 1.074 216 T CA 0.665 62.780 62.100 0.025 0.000 0.988 216 T CB -0.472 68.406 68.868 0.017 0.000 0.988 216 T HN 2.070 nan 8.240 nan 0.000 0.530 217 A N -0.842 121.999 122.820 0.035 0.000 2.489 217 A HA 0.718 5.037 4.320 -0.001 0.000 0.293 217 A C 0.188 177.794 177.584 0.037 0.000 1.004 217 A CA -0.203 51.848 52.037 0.024 0.000 0.626 217 A CB 0.284 19.294 19.000 0.016 0.000 1.345 217 A HN 1.629 nan 8.150 nan 0.000 0.447 218 G N -0.438 108.364 108.800 0.002 0.000 2.685 218 G HA2 0.139 4.098 3.960 -0.001 0.000 0.387 218 G HA3 0.139 4.098 3.960 -0.001 0.000 0.387 218 G C 0.491 175.317 174.900 -0.123 0.000 1.324 218 G CA 0.957 46.045 45.100 -0.019 0.000 0.878 218 G HN 1.831 nan 8.290 nan 0.000 0.527 219 E N -0.966 119.037 120.200 -0.329 0.000 2.267 219 E HA -0.089 4.261 4.350 -0.001 0.000 0.197 219 E C 0.848 176.977 176.600 -0.785 0.000 0.998 219 E CA 1.745 57.685 56.400 -0.766 0.000 0.830 219 E CB -0.048 28.745 29.700 -1.512 0.000 0.751 219 E HN 0.501 nan 8.360 nan 0.000 0.491 220 W N 1.829 123.139 121.300 0.016 0.000 2.570 220 W HA 0.162 4.822 4.660 -0.001 0.000 0.410 220 W C -0.515 176.011 176.519 0.012 0.000 0.889 220 W CA -0.641 56.715 57.345 0.018 0.000 2.386 220 W CB -0.203 29.273 29.460 0.026 0.000 1.228 220 W HN 0.053 nan 8.180 nan 0.000 0.692 221 Q N -0.264 119.597 119.800 0.101 0.000 2.361 221 Q HA 0.420 4.760 4.340 -0.001 0.000 0.276 221 Q C 1.291 177.331 176.000 0.068 0.000 1.022 221 Q CA 1.354 57.199 55.803 0.071 0.000 0.898 221 Q CB 0.557 29.308 28.738 0.022 0.000 1.246 221 Q HN 0.268 nan 8.270 nan 0.000 0.410 222 G N 1.184 110.021 108.800 0.061 0.000 2.320 222 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.242 222 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.242 222 G C -0.164 174.777 174.900 0.067 0.000 1.033 222 G CA 0.248 45.379 45.100 0.053 0.000 0.620 222 G HN 0.570 nan 8.290 nan 0.000 0.517 223 K N 2.063 122.524 120.400 0.102 0.000 2.143 223 K HA 0.497 4.817 4.320 -0.001 0.000 0.272 223 K C 0.873 177.527 176.600 0.091 0.000 1.001 223 K CA 0.180 56.532 56.287 0.109 0.000 0.915 223 K CB 1.258 33.858 32.500 0.165 0.000 1.047 223 K HN 0.416 nan 8.250 nan 0.000 0.458 224 T N -0.292 114.302 114.554 0.067 0.000 2.932 224 T HA 0.045 4.394 4.350 -0.001 0.000 0.312 224 T C 1.623 176.355 174.700 0.053 0.000 1.071 224 T CA -0.381 61.751 62.100 0.054 0.000 1.128 224 T CB 0.339 69.238 68.868 0.052 0.000 0.984 224 T HN 0.496 nan 8.240 nan 0.000 0.549 225 L N 0.860 122.103 121.223 0.033 0.000 2.129 225 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 225 L C 3.101 180.062 176.870 0.150 0.000 1.087 225 L CA 1.777 56.628 54.840 0.017 0.000 0.757 225 L CB -0.662 41.301 42.059 -0.160 0.000 0.896 225 L HN 0.797 nan 8.230 nan 0.000 0.434 226 R N 0.751 121.363 120.500 0.187 0.000 2.062 226 R HA -0.177 4.163 4.340 -0.001 0.000 0.231 226 R C 2.143 178.452 176.300 0.015 0.000 1.136 226 R CA 1.657 57.822 56.100 0.108 0.000 0.948 226 R CB -0.086 30.244 30.300 0.050 0.000 0.845 226 R HN 0.366 nan 8.270 nan 0.000 0.430 227 E N 0.132 120.347 120.200 0.026 0.000 2.153 227 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 227 E C 2.029 178.622 176.600 -0.011 0.000 0.988 227 E CA 1.329 57.741 56.400 0.020 0.000 0.811 227 E CB -0.070 29.659 29.700 0.049 0.000 0.746 227 E HN 0.483 nan 8.360 nan 0.000 0.466 228 Q N 0.901 120.667 119.800 -0.057 0.000 2.020 228 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 228 Q C 2.238 178.070 176.000 -0.279 0.000 0.982 228 Q CA 1.613 57.251 55.803 -0.275 0.000 0.838 228 Q CB -0.199 28.349 28.738 -0.317 0.000 0.899 228 Q HN 0.256 nan 8.270 nan 0.000 0.423 229 A N 0.648 123.382 122.820 -0.144 0.000 1.892 229 A HA -0.316 4.003 4.320 -0.001 0.000 0.218 229 A C 2.007 179.622 177.584 0.052 0.000 1.188 229 A CA 1.994 53.986 52.037 -0.074 0.000 0.631 229 A CB -0.860 18.000 19.000 -0.234 0.000 0.822 229 A HN 0.611 nan 8.150 nan 0.000 0.447 230 Q N -1.138 118.659 119.800 -0.005 0.000 2.050 230 Q HA -0.089 4.250 4.340 -0.001 0.000 0.202 230 Q C 2.302 178.319 176.000 0.028 0.000 0.980 230 Q CA 1.459 57.274 55.803 0.019 0.000 0.840 230 Q CB -0.355 28.386 28.738 0.005 0.000 0.898 230 Q HN 0.693 nan 8.270 nan 0.000 0.424 231 A N 0.460 123.289 122.820 0.014 0.000 2.125 231 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 231 A C 1.556 179.176 177.584 0.060 0.000 1.156 231 A CA 0.938 53.016 52.037 0.068 0.000 0.671 231 A CB -0.121 18.972 19.000 0.155 0.000 0.794 231 A HN 0.175 nan 8.150 nan 0.000 0.459 232 R N -1.530 118.963 120.500 -0.011 0.000 2.393 232 R HA 0.209 4.549 4.340 -0.001 0.000 0.244 232 R C 1.037 177.309 176.300 -0.046 0.000 0.920 232 R CA 0.634 56.720 56.100 -0.022 0.000 1.076 232 R CB 0.130 30.370 30.300 -0.099 0.000 1.119 232 R HN 0.691 nan 8.270 nan 0.000 0.524 233 G N 0.970 109.761 108.800 -0.015 0.000 2.141 233 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.242 233 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.242 233 G C -0.223 174.617 174.900 -0.101 0.000 0.982 233 G CA -0.269 44.796 45.100 -0.058 0.000 0.662 233 G HN 0.319 nan 8.290 nan 0.000 0.527 234 Y N 1.380 121.642 120.300 -0.064 0.000 2.425 234 Y HA 0.378 4.927 4.550 -0.001 0.000 0.331 234 Y C 1.402 177.258 175.900 -0.074 0.000 1.157 234 Y CA 0.155 58.211 58.100 -0.073 0.000 1.372 234 Y CB 0.615 39.016 38.460 -0.098 0.000 1.253 234 Y HN 0.338 nan 8.280 nan 0.000 0.536 235 Q N 3.734 123.586 119.800 0.087 0.000 2.288 235 Q HA 0.371 4.711 4.340 -0.001 0.000 0.258 235 Q C -1.379 174.626 176.000 0.008 0.000 0.957 235 Q CA -0.546 55.275 55.803 0.030 0.000 0.919 235 Q CB 0.832 29.575 28.738 0.008 0.000 1.185 235 Q HN 0.436 nan 8.270 nan 0.000 0.408 236 L N 3.075 124.268 121.223 -0.049 0.000 2.307 236 L HA 0.507 4.846 4.340 -0.001 0.000 0.284 236 L C -0.443 176.349 176.870 -0.131 0.000 1.023 236 L CA -0.636 54.123 54.840 -0.136 0.000 0.810 236 L CB 1.794 43.742 42.059 -0.185 0.000 1.231 236 L HN 0.479 nan 8.230 nan 0.000 0.423 237 V N -0.474 119.330 119.914 -0.183 0.000 2.864 237 V HA 0.816 4.935 4.120 -0.001 0.000 0.314 237 V C 0.264 176.190 176.094 -0.280 0.000 1.073 237 V CA -0.018 62.200 62.300 -0.137 0.000 0.956 237 V CB 1.792 33.606 31.823 -0.014 0.000 1.023 237 V HN 0.768 nan 8.190 nan 0.000 0.435 238 S N -0.308 115.316 115.700 -0.127 0.000 2.632 238 S HA 0.343 4.813 4.470 -0.001 0.000 0.237 238 S C 0.059 174.772 174.600 0.188 0.000 1.037 238 S CA 0.399 58.519 58.200 -0.133 0.000 1.009 238 S CB -0.260 62.889 63.200 -0.086 0.000 0.974 238 S HN 1.139 nan 8.310 nan 0.000 0.544 239 D N -0.126 120.470 120.400 0.326 0.000 2.825 239 D HA 0.698 5.338 4.640 -0.001 0.000 0.327 239 D C 0.969 177.395 176.300 0.211 0.000 1.277 239 D CA -0.241 53.951 54.000 0.320 0.000 0.950 239 D CB 0.653 41.533 40.800 0.133 0.000 1.438 239 D HN -0.001 nan 8.370 nan 0.000 0.526 240 A N -0.094 122.741 122.820 0.025 0.000 1.898 240 A HA 0.250 4.569 4.320 -0.001 0.000 0.216 240 A C 2.135 179.718 177.584 -0.001 0.000 1.181 240 A CA 2.470 54.476 52.037 -0.053 0.000 0.620 240 A CB -1.382 17.566 19.000 -0.088 0.000 0.819 240 A HN 0.712 nan 8.150 nan 0.000 0.442 241 A N 0.565 123.394 122.820 0.015 0.000 1.858 241 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 241 A C 2.552 180.152 177.584 0.027 0.000 1.190 241 A CA 2.629 54.675 52.037 0.015 0.000 0.617 241 A CB -1.153 17.855 19.000 0.014 0.000 0.827 241 A HN 1.024 nan 8.150 nan 0.000 0.443 242 S N -0.294 115.435 115.700 0.048 0.000 2.382 242 S HA -0.163 4.306 4.470 -0.001 0.000 0.228 242 S C 1.848 176.485 174.600 0.061 0.000 1.027 242 S CA 1.453 59.682 58.200 0.048 0.000 0.991 242 S CB -0.691 62.538 63.200 0.048 0.000 0.823 242 S HN 0.451 nan 8.310 nan 0.000 0.469 243 L N 2.706 123.989 121.223 0.101 0.000 2.012 243 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 243 L C 2.119 179.010 176.870 0.036 0.000 1.073 243 L CA 1.954 56.854 54.840 0.101 0.000 0.748 243 L CB -1.381 40.743 42.059 0.108 0.000 0.891 243 L HN 0.200 nan 8.230 nan 0.000 0.431 244 N N -0.541 118.167 118.700 0.014 0.000 2.149 244 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 244 N C 1.826 177.337 175.510 0.000 0.000 1.019 244 N CA 1.456 54.505 53.050 -0.002 0.000 0.857 244 N CB -0.278 38.204 38.487 -0.009 0.000 0.997 244 N HN 0.402 nan 8.380 nan 0.000 0.426 245 S N -0.223 115.481 115.700 0.007 0.000 2.469 245 S HA -0.030 4.439 4.470 -0.001 0.000 0.238 245 S C 0.832 175.433 174.600 0.001 0.000 0.998 245 S CA 0.145 58.347 58.200 0.004 0.000 0.957 245 S CB 0.069 63.273 63.200 0.006 0.000 0.764 245 S HN 0.039 nan 8.310 nan 0.000 0.514 246 V N 2.076 121.991 119.914 0.003 0.000 2.572 246 V HA 0.070 4.190 4.120 -0.001 0.000 0.291 246 V C 1.288 177.376 176.094 -0.010 0.000 1.039 246 V CA 0.552 62.851 62.300 -0.002 0.000 1.055 246 V CB 1.297 33.121 31.823 0.002 0.000 0.969 246 V HN 0.286 nan 8.190 nan 0.000 0.482 247 T N 2.719 117.266 114.554 -0.011 0.000 3.056 247 T HA 0.150 4.499 4.350 -0.001 0.000 0.241 247 T C 0.557 175.246 174.700 -0.018 0.000 1.006 247 T CA 0.434 62.526 62.100 -0.013 0.000 1.115 247 T CB 0.233 69.095 68.868 -0.009 0.000 0.939 247 T HN 0.637 nan 8.240 nan 0.000 0.462 248 E N -0.272 119.916 120.200 -0.019 0.000 2.456 248 E HA 0.752 5.101 4.350 -0.001 0.000 0.276 248 E C -1.864 174.719 176.600 -0.028 0.000 0.981 248 E CA -0.968 55.417 56.400 -0.024 0.000 0.814 248 E CB 2.296 31.985 29.700 -0.019 0.000 1.382 248 E HN 0.129 nan 8.360 nan 0.000 0.459 249 A N 2.179 124.980 122.820 -0.032 0.000 2.513 249 A HA 0.611 4.930 4.320 -0.001 0.000 0.285 249 A C -1.159 176.406 177.584 -0.033 0.000 1.047 249 A CA -0.666 51.351 52.037 -0.033 0.000 0.864 249 A CB 0.240 19.220 19.000 -0.033 0.000 1.373 249 A HN 0.635 nan 8.150 nan 0.000 0.403 250 N N 0.857 119.532 118.700 -0.041 0.000 3.449 250 N HA 0.262 5.001 4.740 -0.001 0.000 0.312 250 N C 0.316 175.788 175.510 -0.063 0.000 1.582 250 N CA -0.629 52.399 53.050 -0.036 0.000 0.850 250 N CB 0.163 38.637 38.487 -0.022 0.000 1.822 250 N HN 0.126 nan 8.380 nan 0.000 0.577 251 Q N -0.481 119.288 119.800 -0.051 0.000 2.226 251 Q HA -0.061 4.278 4.340 -0.001 0.000 0.204 251 Q C 1.010 176.950 176.000 -0.099 0.000 0.975 251 Q CA 1.744 57.504 55.803 -0.073 0.000 0.866 251 Q CB -0.325 28.390 28.738 -0.038 0.000 0.915 251 Q HN 0.606 nan 8.270 nan 0.000 0.440 252 Q N 0.143 119.898 119.800 -0.076 0.000 2.212 252 Q HA 0.047 4.387 4.340 -0.001 0.000 0.199 252 Q C 0.243 176.183 176.000 -0.099 0.000 0.950 252 Q CA 0.931 56.690 55.803 -0.073 0.000 0.863 252 Q CB 0.437 29.150 28.738 -0.043 0.000 0.944 252 Q HN 0.049 nan 8.270 nan 0.000 0.465 253 K N 0.757 121.096 120.400 -0.103 0.000 2.920 253 K HA 0.254 4.573 4.320 -0.001 0.000 0.175 253 K C -2.692 173.835 176.600 -0.121 0.000 1.099 253 K CA -1.571 54.652 56.287 -0.106 0.000 0.939 253 K CB 1.683 34.148 32.500 -0.057 0.000 1.148 253 K HN 0.010 nan 8.250 nan 0.000 0.613 254 P HA -0.033 nan 4.420 nan 0.000 0.269 254 P C -0.742 176.561 177.300 0.004 0.000 1.209 254 P CA -0.539 62.452 63.100 -0.182 0.000 0.776 254 P CB 0.869 32.253 31.700 -0.528 0.000 0.876 255 L N 4.216 125.485 121.223 0.077 0.000 2.309 255 L HA 0.551 4.890 4.340 -0.001 0.000 0.282 255 L C -0.999 175.938 176.870 0.113 0.000 1.036 255 L CA -0.676 54.216 54.840 0.086 0.000 0.806 255 L CB 0.939 43.017 42.059 0.032 0.000 1.220 255 L HN 0.183 nan 8.230 nan 0.000 0.429 256 L N 5.090 126.331 121.223 0.029 0.000 2.415 256 L HA 0.776 5.116 4.340 -0.001 0.000 0.268 256 L C -0.380 176.333 176.870 -0.261 0.000 0.984 256 L CA -0.086 54.679 54.840 -0.126 0.000 0.853 256 L CB 1.403 43.291 42.059 -0.285 0.000 1.215 256 L HN 0.674 nan 8.230 nan 0.000 0.419 257 G N 5.919 114.543 108.800 -0.292 0.000 2.347 257 G HA2 0.577 4.536 3.960 -0.001 0.000 0.314 257 G HA3 0.577 4.536 3.960 -0.001 0.000 0.314 257 G C -1.066 173.297 174.900 -0.895 0.000 1.126 257 G CA -0.434 44.268 45.100 -0.663 0.000 0.929 257 G HN 0.550 nan 8.290 nan 0.000 0.441 258 L N 2.923 123.557 121.223 -0.982 0.000 2.324 258 L HA 0.372 4.711 4.340 -0.001 0.000 0.274 258 L C -0.255 176.240 176.870 -0.624 0.000 1.012 258 L CA -0.661 53.788 54.840 -0.651 0.000 0.859 258 L CB 1.086 42.854 42.059 -0.484 0.000 1.224 258 L HN 0.529 nan 8.230 nan 0.000 0.429 259 F N 1.650 121.571 119.950 -0.048 0.000 2.653 259 F HA 0.552 5.079 4.527 -0.001 0.000 0.304 259 F C 0.954 176.743 175.800 -0.018 0.000 1.092 259 F CA -0.355 57.625 58.000 -0.033 0.000 1.279 259 F CB 0.544 39.526 39.000 -0.030 0.000 1.044 259 F HN 0.464 nan 8.300 nan 0.000 0.564 260 A N -0.739 122.137 122.820 0.093 0.000 2.597 260 A HA 0.411 4.730 4.320 -0.001 0.000 0.292 260 A C -0.052 177.562 177.584 0.049 0.000 1.057 260 A CA -0.662 51.418 52.037 0.073 0.000 0.674 260 A CB 0.323 19.375 19.000 0.087 0.000 1.278 260 A HN -0.079 nan 8.150 nan 0.000 0.416 261 D N 0.419 120.848 120.400 0.048 0.000 2.087 261 D HA 0.036 4.675 4.640 -0.001 0.000 0.192 261 D C 1.528 177.874 176.300 0.076 0.000 0.993 261 D CA 2.702 56.734 54.000 0.054 0.000 0.828 261 D CB -0.078 40.750 40.800 0.046 0.000 0.968 261 D HN 0.733 nan 8.370 nan 0.000 0.448 262 G N -0.268 108.577 108.800 0.076 0.000 3.434 262 G HA2 0.124 4.084 3.960 -0.001 0.000 0.197 262 G HA3 0.124 4.084 3.960 -0.001 0.000 0.197 262 G C 0.096 175.051 174.900 0.092 0.000 1.559 262 G CA -0.334 44.823 45.100 0.095 0.000 0.852 262 G HN 0.040 nan 8.290 nan 0.000 0.682 263 N N 0.750 119.501 118.700 0.085 0.000 2.508 263 N HA 0.219 4.958 4.740 -0.001 0.000 0.264 263 N C 0.165 175.710 175.510 0.058 0.000 1.216 263 N CA 0.148 53.242 53.050 0.074 0.000 0.943 263 N CB 0.823 39.349 38.487 0.064 0.000 1.113 263 N HN 0.253 nan 8.380 nan 0.000 0.447 264 M N 1.888 121.519 119.600 0.052 0.000 2.243 264 M HA 0.188 4.667 4.480 -0.001 0.000 0.341 264 M C -1.845 174.464 176.300 0.015 0.000 1.130 264 M CA -1.186 54.139 55.300 0.041 0.000 1.162 264 M CB 0.116 32.739 32.600 0.037 0.000 1.497 264 M HN 0.234 nan 8.290 nan 0.000 0.456 265 P HA 0.090 nan 4.420 nan 0.000 0.269 265 P C -0.783 176.512 177.300 -0.010 0.000 1.209 265 P CA -0.396 62.709 63.100 0.008 0.000 0.776 265 P CB 0.492 32.202 31.700 0.016 0.000 0.876 266 V N 3.679 123.589 119.914 -0.007 0.000 2.785 266 V HA 0.129 4.249 4.120 -0.001 0.000 0.300 266 V C 1.598 177.696 176.094 0.008 0.000 1.062 266 V CA -0.069 62.216 62.300 -0.025 0.000 1.029 266 V CB 0.984 32.793 31.823 -0.023 0.000 1.024 266 V HN 0.476 nan 8.190 nan 0.000 0.477 267 R N 2.745 123.237 120.500 -0.013 0.000 2.075 267 R HA 0.043 4.383 4.340 -0.001 0.000 0.226 267 R C -0.456 176.057 176.300 0.356 0.000 1.114 267 R CA 0.988 57.147 56.100 0.099 0.000 0.972 267 R CB 0.099 30.400 30.300 0.002 0.000 0.869 267 R HN 0.588 nan 8.270 nan 0.000 0.437 268 W N 0.505 121.790 121.300 -0.026 0.000 2.570 268 W HA 0.437 5.096 4.660 -0.001 0.000 0.337 268 W C -0.586 175.916 176.519 -0.028 0.000 1.067 268 W CA -1.552 55.778 57.345 -0.024 0.000 1.229 268 W CB 0.543 29.981 29.460 -0.036 0.000 1.355 268 W HN -0.131 nan 8.180 nan 0.000 0.555 269 L N 2.366 123.697 121.223 0.180 0.000 2.334 269 L HA 0.971 5.311 4.340 -0.001 0.000 0.276 269 L C 0.014 176.919 176.870 0.058 0.000 1.014 269 L CA -0.096 54.797 54.840 0.089 0.000 0.815 269 L CB 1.641 43.729 42.059 0.048 0.000 1.268 269 L HN 0.482 nan 8.230 nan 0.000 0.428 270 G N 3.235 112.060 108.800 0.043 0.000 2.632 270 G HA2 0.550 4.510 3.960 -0.001 0.000 0.292 270 G HA3 0.550 4.510 3.960 -0.001 0.000 0.292 270 G C -3.255 171.655 174.900 0.017 0.000 1.465 270 G CA -0.942 44.173 45.100 0.024 0.000 0.824 270 G HN 0.455 nan 8.290 nan 0.000 0.509 271 P HA 0.221 nan 4.420 nan 0.000 0.272 271 P C -0.142 177.159 177.300 0.002 0.000 1.230 271 P CA -0.440 62.666 63.100 0.010 0.000 0.788 271 P CB 0.698 32.408 31.700 0.016 0.000 0.949 272 K N 1.512 121.906 120.400 -0.010 0.000 2.382 272 K HA 0.360 4.679 4.320 -0.001 0.000 0.275 272 K C 0.117 176.706 176.600 -0.018 0.000 1.009 272 K CA -0.478 55.787 56.287 -0.036 0.000 0.970 272 K CB 0.207 32.684 32.500 -0.039 0.000 0.934 272 K HN 0.538 nan 8.250 nan 0.000 0.479 273 A N 2.782 125.577 122.820 -0.042 0.000 2.455 273 A HA 0.209 4.529 4.320 -0.001 0.000 0.244 273 A C 0.021 177.628 177.584 0.039 0.000 1.099 273 A CA 0.304 52.359 52.037 0.029 0.000 0.786 273 A CB 0.525 19.575 19.000 0.084 0.000 1.051 273 A HN 0.765 nan 8.150 nan 0.000 0.508 274 T N -1.311 113.295 114.554 0.086 0.000 2.885 274 T HA 0.398 4.747 4.350 -0.001 0.000 0.322 274 T C -1.514 173.271 174.700 0.141 0.000 1.387 274 T CA -0.337 61.822 62.100 0.099 0.000 1.041 274 T CB 0.665 69.578 68.868 0.075 0.000 1.287 274 T HN 0.644 nan 8.240 nan 0.000 0.491 275 Y N 3.648 123.959 120.300 0.018 0.000 2.632 275 Y HA 0.204 4.753 4.550 -0.001 0.000 0.329 275 Y C 1.090 177.017 175.900 0.044 0.000 1.174 275 Y CA 0.683 58.770 58.100 -0.023 0.000 1.469 275 Y CB -0.104 38.287 38.460 -0.115 0.000 1.242 275 Y HN 0.885 nan 8.280 nan 0.000 0.540 276 H N 2.161 120.893 119.070 -0.564 0.000 2.820 276 H HA -0.188 4.367 4.556 -0.001 0.000 0.295 276 H C 1.448 176.682 175.328 -0.157 0.000 1.187 276 H CA 0.526 56.324 56.048 -0.417 0.000 1.144 276 H CB -1.451 28.007 29.762 -0.507 0.000 1.354 276 H HN 0.895 nan 8.280 nan 0.000 0.395 277 G N 0.767 109.592 108.800 0.042 0.000 2.422 277 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 277 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 277 G C 1.691 176.612 174.900 0.036 0.000 1.146 277 G CA 0.705 45.836 45.100 0.051 0.000 0.769 277 G HN 0.644 nan 8.290 nan 0.000 0.547 278 N N 1.423 120.140 118.700 0.028 0.000 2.459 278 N HA -0.060 4.679 4.740 -0.001 0.000 0.181 278 N C 2.023 177.527 175.510 -0.010 0.000 1.046 278 N CA 1.424 54.484 53.050 0.016 0.000 0.904 278 N CB -0.275 38.222 38.487 0.017 0.000 0.964 278 N HN 0.604 nan 8.380 nan 0.000 0.444 279 I N -3.876 116.673 120.570 -0.034 0.000 4.139 279 I HA 0.269 4.438 4.170 -0.001 0.000 0.320 279 I C 0.147 176.243 176.117 -0.036 0.000 1.290 279 I CA 0.273 61.538 61.300 -0.059 0.000 1.253 279 I CB 0.175 38.095 38.000 -0.134 0.000 1.122 279 I HN -0.277 nan 8.210 nan 0.000 0.421 280 D N 1.715 122.109 120.400 -0.011 0.000 2.379 280 D HA 0.259 4.899 4.640 -0.001 0.000 0.208 280 D C 0.126 176.437 176.300 0.018 0.000 1.065 280 D CA 0.503 54.508 54.000 0.009 0.000 0.848 280 D CB 0.876 41.696 40.800 0.033 0.000 0.949 280 D HN 0.376 nan 8.370 nan 0.000 0.509 281 K N 0.856 121.267 120.400 0.018 0.000 2.426 281 K HA 0.453 4.773 4.320 -0.001 0.000 0.251 281 K C -2.692 173.920 176.600 0.021 0.000 0.941 281 K CA -1.745 54.556 56.287 0.023 0.000 0.808 281 K CB 2.538 35.057 32.500 0.031 0.000 1.265 281 K HN -0.228 nan 8.250 nan 0.000 0.432 282 P HA 0.041 nan 4.420 nan 0.000 0.269 282 P C -0.883 176.433 177.300 0.026 0.000 1.215 282 P CA -0.389 62.722 63.100 0.019 0.000 0.780 282 P CB 0.495 32.205 31.700 0.016 0.000 0.898 283 A N 2.213 125.049 122.820 0.028 0.000 2.561 283 A HA 0.211 4.530 4.320 -0.001 0.000 0.234 283 A C 0.101 177.712 177.584 0.046 0.000 1.055 283 A CA 0.117 52.178 52.037 0.041 0.000 0.756 283 A CB -0.317 18.706 19.000 0.038 0.000 0.986 283 A HN 0.386 nan 8.150 nan 0.000 0.505 284 V N 2.199 122.151 119.914 0.064 0.000 2.547 284 V HA 0.537 4.656 4.120 -0.001 0.000 0.299 284 V C 0.305 176.458 176.094 0.099 0.000 1.040 284 V CA -0.312 62.025 62.300 0.062 0.000 0.913 284 V CB 1.964 33.818 31.823 0.051 0.000 0.992 284 V HN 0.953 nan 8.190 nan 0.000 0.449 285 T N 2.909 117.506 114.554 0.072 0.000 2.786 285 T HA 0.334 4.684 4.350 -0.001 0.000 0.283 285 T C -0.107 174.610 174.700 0.028 0.000 0.992 285 T CA -0.355 61.805 62.100 0.100 0.000 0.954 285 T CB 0.878 69.770 68.868 0.041 0.000 0.934 285 T HN 0.744 nan 8.240 nan 0.000 0.440 286 c N 2.537 121.145 118.600 0.013 0.000 2.700 286 c HA 0.677 5.246 4.570 -0.001 0.000 0.397 286 c C 1.321 175.257 174.090 -0.257 0.000 1.301 286 c CA -0.390 55.848 56.329 -0.151 0.000 2.219 286 c CB 0.066 42.406 42.510 -0.283 0.000 2.699 286 c HN 0.971 nan 8.230 nan 0.000 0.669 287 T N 0.763 115.170 114.554 -0.244 0.000 2.864 287 T HA 0.546 4.896 4.350 -0.001 0.000 0.299 287 T C -3.031 171.556 174.700 -0.189 0.000 1.166 287 T CA -1.265 60.707 62.100 -0.214 0.000 1.007 287 T CB 1.544 70.355 68.868 -0.095 0.000 1.219 287 T HN 0.403 nan 8.240 nan 0.000 0.506 288 P HA 0.181 nan 4.420 nan 0.000 0.267 288 P C -0.795 176.530 177.300 0.042 0.000 1.200 288 P CA -0.216 62.879 63.100 -0.009 0.000 0.772 288 P CB 0.242 31.939 31.700 -0.004 0.000 0.855 289 N N 3.579 122.339 118.700 0.100 0.000 2.420 289 N HA 0.080 4.819 4.740 -0.001 0.000 0.262 289 N C -1.667 173.870 175.510 0.045 0.000 1.144 289 N CA -1.856 51.239 53.050 0.074 0.000 0.952 289 N CB 0.023 38.562 38.487 0.086 0.000 1.081 289 N HN 0.173 nan 8.380 nan 0.000 0.480 290 P HA -0.048 nan 4.420 nan 0.000 0.223 290 P C 0.516 177.829 177.300 0.021 0.000 1.151 290 P CA 0.928 64.040 63.100 0.020 0.000 0.787 290 P CB 0.375 32.083 31.700 0.014 0.000 0.788 291 Q N -1.090 118.725 119.800 0.024 0.000 2.403 291 Q HA 0.055 4.395 4.340 -0.001 0.000 0.203 291 Q C 0.709 176.722 176.000 0.023 0.000 0.932 291 Q CA 0.278 56.094 55.803 0.022 0.000 0.945 291 Q CB 0.105 28.856 28.738 0.022 0.000 1.045 291 Q HN 0.314 nan 8.270 nan 0.000 0.511 292 R N 2.205 122.721 120.500 0.026 0.000 2.215 292 R HA 0.174 4.513 4.340 -0.001 0.000 0.337 292 R C -0.304 176.007 176.300 0.017 0.000 1.010 292 R CA -0.145 55.969 56.100 0.023 0.000 0.871 292 R CB 0.363 30.679 30.300 0.027 0.000 1.134 292 R HN 0.174 nan 8.270 nan 0.000 0.477 293 N N 2.790 121.499 118.700 0.014 0.000 2.520 293 N HA -0.071 4.669 4.740 -0.001 0.000 0.273 293 N C 0.035 175.546 175.510 0.002 0.000 1.155 293 N CA -0.497 52.559 53.050 0.010 0.000 0.967 293 N CB 1.010 39.505 38.487 0.013 0.000 1.092 293 N HN 0.468 nan 8.380 nan 0.000 0.457 294 D N 1.464 121.864 120.400 -0.000 0.000 2.191 294 D HA -0.212 4.428 4.640 -0.001 0.000 0.195 294 D C 1.790 178.078 176.300 -0.020 0.000 1.003 294 D CA 1.722 55.717 54.000 -0.009 0.000 0.867 294 D CB -0.221 40.576 40.800 -0.005 0.000 0.926 294 D HN 0.705 nan 8.370 nan 0.000 0.450 295 S N -0.454 115.240 115.700 -0.011 0.000 2.555 295 S HA -0.031 4.439 4.470 -0.001 0.000 0.230 295 S C 0.865 175.450 174.600 -0.024 0.000 0.978 295 S CA -0.147 58.047 58.200 -0.010 0.000 0.934 295 S CB -0.128 63.079 63.200 0.011 0.000 0.766 295 S HN -0.041 nan 8.310 nan 0.000 0.533 296 V N 5.084 124.978 119.914 -0.034 0.000 2.470 296 V HA 0.305 4.425 4.120 -0.001 0.000 0.276 296 V C -1.855 174.136 176.094 -0.173 0.000 1.040 296 V CA -1.914 60.341 62.300 -0.074 0.000 1.008 296 V CB 0.494 32.298 31.823 -0.032 0.000 0.990 296 V HN 0.370 nan 8.190 nan 0.000 0.477 297 P HA 0.187 nan 4.420 nan 0.000 0.272 297 P C -0.124 177.013 177.300 -0.272 0.000 1.230 297 P CA -0.096 62.782 63.100 -0.369 0.000 0.788 297 P CB 0.627 31.933 31.700 -0.657 0.000 0.949 298 T N -1.128 113.308 114.554 -0.196 0.000 2.927 298 T HA 0.183 4.532 4.350 -0.001 0.000 0.281 298 T C 1.220 175.829 174.700 -0.151 0.000 0.998 298 T CA -0.759 61.253 62.100 -0.147 0.000 1.019 298 T CB 0.583 69.389 68.868 -0.103 0.000 1.061 298 T HN 0.114 nan 8.240 nan 0.000 0.518 299 L N 1.804 122.949 121.223 -0.131 0.000 2.043 299 L HA 0.007 4.347 4.340 -0.001 0.000 0.212 299 L C 2.756 179.561 176.870 -0.110 0.000 1.075 299 L CA 2.562 57.330 54.840 -0.119 0.000 0.752 299 L CB -1.527 40.457 42.059 -0.125 0.000 0.891 299 L HN 0.964 nan 8.230 nan 0.000 0.432 300 A N -1.624 121.133 122.820 -0.104 0.000 1.930 300 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 300 A C 2.162 179.692 177.584 -0.090 0.000 1.175 300 A CA 1.604 53.588 52.037 -0.089 0.000 0.627 300 A CB -0.458 18.497 19.000 -0.075 0.000 0.815 300 A HN 0.655 nan 8.150 nan 0.000 0.443 301 Q N -0.957 118.781 119.800 -0.104 0.000 2.079 301 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 301 Q C 2.204 178.130 176.000 -0.123 0.000 0.974 301 Q CA 1.567 57.303 55.803 -0.110 0.000 0.840 301 Q CB -0.266 28.395 28.738 -0.128 0.000 0.898 301 Q HN 0.710 nan 8.270 nan 0.000 0.430 302 M N -0.164 119.350 119.600 -0.144 0.000 2.117 302 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 302 M C 2.186 178.429 176.300 -0.094 0.000 1.065 302 M CA 1.397 56.626 55.300 -0.119 0.000 1.114 302 M CB -0.382 32.152 32.600 -0.109 0.000 1.361 302 M HN 0.151 nan 8.290 nan 0.000 0.408 303 T N 0.016 114.513 114.554 -0.095 0.000 2.759 303 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 303 T C 1.331 175.957 174.700 -0.122 0.000 1.042 303 T CA 1.594 63.634 62.100 -0.101 0.000 1.140 303 T CB -0.385 68.430 68.868 -0.087 0.000 0.864 303 T HN 0.335 nan 8.240 nan 0.000 0.455 304 D N 0.861 121.198 120.400 -0.104 0.000 2.088 304 D HA -0.103 4.537 4.640 -0.001 0.000 0.191 304 D C 2.202 178.428 176.300 -0.122 0.000 0.992 304 D CA 1.237 55.177 54.000 -0.100 0.000 0.831 304 D CB -0.202 40.554 40.800 -0.075 0.000 0.973 304 D HN 0.103 nan 8.370 nan 0.000 0.447 305 K N 0.457 120.794 120.400 -0.106 0.000 2.103 305 K HA -0.020 4.299 4.320 -0.001 0.000 0.207 305 K C 1.781 178.298 176.600 -0.137 0.000 1.048 305 K CA 1.559 57.787 56.287 -0.099 0.000 0.930 305 K CB -0.730 31.731 32.500 -0.066 0.000 0.716 305 K HN 0.111 nan 8.250 nan 0.000 0.444 306 A N 0.665 123.392 122.820 -0.155 0.000 1.877 306 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 306 A C 2.271 179.628 177.584 -0.379 0.000 1.186 306 A CA 1.712 53.622 52.037 -0.212 0.000 0.620 306 A CB -0.689 18.208 19.000 -0.171 0.000 0.822 306 A HN 0.329 nan 8.150 nan 0.000 0.443 307 I N -0.327 119.991 120.570 -0.420 0.000 2.151 307 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 307 I C 2.650 178.424 176.117 -0.571 0.000 1.080 307 I CA 2.001 62.903 61.300 -0.663 0.000 1.339 307 I CB -0.392 37.254 38.000 -0.589 0.000 1.039 307 I HN 0.599 nan 8.210 nan 0.000 0.409 308 E N 1.529 121.536 120.200 -0.322 0.000 2.051 308 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 308 E C 2.375 178.865 176.600 -0.182 0.000 0.991 308 E CA 1.230 57.514 56.400 -0.193 0.000 0.799 308 E CB -0.046 29.589 29.700 -0.108 0.000 0.748 308 E HN 0.477 nan 8.360 nan 0.000 0.449 309 L N 0.342 121.449 121.223 -0.194 0.000 2.056 309 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 309 L C 2.568 179.321 176.870 -0.194 0.000 1.078 309 L CA 0.437 55.185 54.840 -0.153 0.000 0.749 309 L CB -0.334 41.652 42.059 -0.121 0.000 0.901 309 L HN 0.233 nan 8.230 nan 0.000 0.433 310 L N -0.156 120.853 121.223 -0.357 0.000 2.093 310 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 310 L C 2.831 179.510 176.870 -0.319 0.000 1.085 310 L CA 1.907 56.485 54.840 -0.436 0.000 0.755 310 L CB -1.226 40.305 42.059 -0.881 0.000 0.904 310 L HN 0.349 nan 8.230 nan 0.000 0.435 311 S N -1.433 114.052 115.700 -0.358 0.000 2.507 311 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 311 S C 1.733 176.397 174.600 0.106 0.000 0.988 311 S CA 0.378 58.601 58.200 0.038 0.000 0.944 311 S CB -0.330 62.922 63.200 0.086 0.000 0.762 311 S HN 0.350 nan 8.310 nan 0.000 0.526 312 K N 1.991 122.405 120.400 0.023 0.000 2.147 312 K HA 0.016 4.336 4.320 -0.001 0.000 0.205 312 K C 0.703 177.344 176.600 0.068 0.000 1.049 312 K CA 0.337 56.648 56.287 0.040 0.000 0.936 312 K CB -0.757 31.747 32.500 0.007 0.000 0.722 312 K HN 0.431 nan 8.250 nan 0.000 0.446 313 N N 2.443 121.195 118.700 0.087 0.000 2.416 313 N HA -0.048 4.691 4.740 -0.001 0.000 0.265 313 N C 0.382 175.968 175.510 0.127 0.000 1.195 313 N CA 0.297 53.409 53.050 0.104 0.000 0.943 313 N CB 0.766 39.327 38.487 0.123 0.000 1.115 313 N HN 0.161 nan 8.380 nan 0.000 0.481 314 E N 2.651 122.906 120.200 0.091 0.000 2.153 314 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 314 E C 1.204 177.852 176.600 0.080 0.000 0.988 314 E CA 0.914 57.363 56.400 0.083 0.000 0.811 314 E CB 0.268 30.003 29.700 0.058 0.000 0.746 314 E HN 0.479 nan 8.360 nan 0.000 0.466 315 K N 0.031 120.477 120.400 0.076 0.000 2.097 315 K HA -0.012 4.307 4.320 -0.001 0.000 0.206 315 K C 1.026 177.669 176.600 0.072 0.000 1.049 315 K CA 1.107 57.433 56.287 0.065 0.000 0.933 315 K CB -0.064 32.472 32.500 0.059 0.000 0.717 315 K HN 0.248 nan 8.250 nan 0.000 0.442 316 G N 0.201 109.068 108.800 0.112 0.000 2.355 316 G HA2 0.145 4.105 3.960 -0.001 0.000 0.619 316 G HA3 0.145 4.105 3.960 -0.001 0.000 0.619 316 G C -1.290 173.724 174.900 0.190 0.000 1.337 316 G CA -0.584 44.580 45.100 0.108 0.000 0.993 316 G HN 0.126 nan 8.290 nan 0.000 0.599 317 F N -1.367 118.639 119.950 0.093 0.000 2.629 317 F HA 0.907 5.434 4.527 -0.001 0.000 0.316 317 F C -1.121 174.766 175.800 0.145 0.000 1.081 317 F CA -2.237 55.821 58.000 0.096 0.000 0.954 317 F CB 1.881 40.904 39.000 0.039 0.000 1.337 317 F HN 0.775 nan 8.300 nan 0.000 0.474 318 F N 3.804 123.903 119.950 0.248 0.000 2.507 318 F HA 0.790 5.316 4.527 -0.001 0.000 0.325 318 F C -2.078 173.894 175.800 0.287 0.000 1.116 318 F CA -1.176 56.920 58.000 0.161 0.000 0.930 318 F CB 1.759 40.808 39.000 0.081 0.000 1.146 318 F HN 0.729 nan 8.300 nan 0.000 0.447 319 L N 5.991 126.834 121.223 -0.633 0.000 2.436 319 L HA 0.488 4.827 4.340 -0.001 0.000 0.268 319 L C -1.505 174.965 176.870 -0.667 0.000 0.974 319 L CA -0.272 54.323 54.840 -0.409 0.000 0.826 319 L CB 2.033 44.075 42.059 -0.029 0.000 1.291 319 L HN 0.771 nan 8.230 nan 0.000 0.406 320 Q N 3.599 123.189 119.800 -0.351 0.000 2.316 320 Q HA 0.733 5.073 4.340 -0.001 0.000 0.264 320 Q C -1.881 174.112 176.000 -0.011 0.000 0.987 320 Q CA -0.758 54.964 55.803 -0.136 0.000 0.852 320 Q CB 1.972 30.788 28.738 0.130 0.000 1.287 320 Q HN 0.634 nan 8.270 nan 0.000 0.448 321 V N 4.762 124.673 119.914 -0.005 0.000 2.409 321 V HA 0.317 4.437 4.120 -0.001 0.000 0.291 321 V C -1.385 174.771 176.094 0.103 0.000 1.020 321 V CA -0.740 61.576 62.300 0.027 0.000 0.848 321 V CB 1.255 33.056 31.823 -0.036 0.000 0.990 321 V HN 0.732 nan 8.190 nan 0.000 0.430 322 Y N 3.655 123.944 120.300 -0.018 0.000 2.363 322 Y HA 0.710 5.260 4.550 -0.001 0.000 0.325 322 Y C 0.426 176.316 175.900 -0.017 0.000 0.984 322 Y CA -1.232 56.870 58.100 0.003 0.000 1.248 322 Y CB 1.610 40.107 38.460 0.062 0.000 1.116 322 Y HN 0.664 nan 8.280 nan 0.000 0.470 323 G N 3.907 112.494 108.800 -0.355 0.000 2.546 323 G HA2 0.462 4.421 3.960 -0.001 0.000 0.320 323 G HA3 0.462 4.421 3.960 -0.001 0.000 0.320 323 G C 0.493 174.998 174.900 -0.658 0.000 0.984 323 G CA 0.082 44.922 45.100 -0.434 0.000 1.183 323 G HN 0.946 nan 8.290 nan 0.000 0.443 324 A N 2.297 124.605 122.820 -0.854 0.000 1.930 324 A HA 0.097 4.416 4.320 -0.001 0.000 0.215 324 A C 2.324 179.764 177.584 -0.241 0.000 1.176 324 A CA 1.464 53.065 52.037 -0.728 0.000 0.632 324 A CB 0.051 18.738 19.000 -0.522 0.000 0.819 324 A HN 0.501 nan 8.150 nan 0.000 0.445 325 S N -0.331 115.249 115.700 -0.200 0.000 2.593 325 S HA 0.165 4.635 4.470 -0.001 0.000 0.217 325 S C 1.420 175.960 174.600 -0.100 0.000 0.966 325 S CA 0.034 58.175 58.200 -0.099 0.000 0.914 325 S CB -0.428 62.720 63.200 -0.087 0.000 0.776 325 S HN 0.519 nan 8.310 nan 0.000 0.523 326 I N 1.819 122.307 120.570 -0.137 0.000 2.142 326 I HA -0.211 3.958 4.170 -0.001 0.000 0.240 326 I C 2.576 178.630 176.117 -0.106 0.000 1.078 326 I CA 1.452 62.670 61.300 -0.135 0.000 1.343 326 I CB -0.288 37.620 38.000 -0.154 0.000 1.046 326 I HN 0.328 nan 8.210 nan 0.000 0.405 327 D N 1.358 121.736 120.400 -0.037 0.000 2.097 327 D HA -0.225 4.415 4.640 -0.001 0.000 0.195 327 D C 2.067 178.464 176.300 0.161 0.000 0.989 327 D CA 1.596 55.643 54.000 0.078 0.000 0.827 327 D CB 0.102 41.056 40.800 0.258 0.000 0.966 327 D HN 0.286 nan 8.370 nan 0.000 0.456 328 K N -0.302 120.212 120.400 0.190 0.000 2.057 328 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 328 K C 2.461 179.132 176.600 0.118 0.000 1.049 328 K CA 0.967 57.391 56.287 0.228 0.000 0.931 328 K CB 0.039 32.616 32.500 0.127 0.000 0.714 328 K HN 0.130 nan 8.250 nan 0.000 0.440 329 Q N 0.784 120.591 119.800 0.011 0.000 2.167 329 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 329 Q C 1.694 177.642 176.000 -0.086 0.000 0.970 329 Q CA 1.130 56.911 55.803 -0.036 0.000 0.855 329 Q CB -0.205 28.500 28.738 -0.055 0.000 0.911 329 Q HN 0.340 nan 8.270 nan 0.000 0.438 330 D N 0.048 120.352 120.400 -0.160 0.000 2.117 330 D HA -0.173 4.467 4.640 -0.001 0.000 0.197 330 D C 1.726 177.877 176.300 -0.248 0.000 0.987 330 D CA 0.914 54.745 54.000 -0.282 0.000 0.829 330 D CB 0.133 40.446 40.800 -0.812 0.000 0.961 330 D HN 0.335 nan 8.370 nan 0.000 0.460 331 H N -0.095 118.918 119.070 -0.095 0.000 2.387 331 H HA -0.046 4.509 4.556 -0.001 0.000 0.299 331 H C 1.606 176.930 175.328 -0.007 0.000 1.099 331 H CA 1.397 57.514 56.048 0.115 0.000 1.315 331 H CB -0.010 29.860 29.762 0.181 0.000 1.380 331 H HN 0.135 nan 8.280 nan 0.000 0.513 332 A N 0.198 123.047 122.820 0.048 0.000 2.251 332 A HA 0.420 4.739 4.320 -0.001 0.000 0.209 332 A C 1.453 178.914 177.584 -0.204 0.000 1.187 332 A CA 0.720 52.732 52.037 -0.041 0.000 0.823 332 A CB -0.239 18.748 19.000 -0.021 0.000 0.846 332 A HN 0.414 nan 8.150 nan 0.000 0.486 333 A N -0.018 122.543 122.820 -0.432 0.000 2.687 333 A HA -0.184 4.136 4.320 -0.001 0.000 0.299 333 A C 0.168 177.355 177.584 -0.662 0.000 1.497 333 A CA 0.903 52.307 52.037 -1.056 0.000 0.751 333 A CB -2.335 16.219 19.000 -0.743 0.000 1.048 333 A HN 0.596 nan 8.150 nan 0.000 0.464 334 N N -0.447 118.038 118.700 -0.359 0.000 2.626 334 N HA 0.408 5.148 4.740 -0.001 0.000 0.242 334 N C -1.999 173.497 175.510 -0.025 0.000 1.005 334 N CA -1.690 51.279 53.050 -0.136 0.000 0.905 334 N CB 1.345 39.785 38.487 -0.078 0.000 1.128 334 N HN 0.063 nan 8.380 nan 0.000 0.512 335 P HA -0.027 nan 4.420 nan 0.000 0.216 335 P C 1.319 178.628 177.300 0.015 0.000 1.153 335 P CA 0.888 64.049 63.100 0.101 0.000 0.848 335 P CB 0.409 32.184 31.700 0.124 0.000 0.787 336 c N -0.891 117.719 118.600 0.016 0.000 2.429 336 c HA -0.035 4.534 4.570 -0.001 0.000 0.277 336 c C 2.970 177.128 174.090 0.115 0.000 1.262 336 c CA 1.564 57.945 56.329 0.087 0.000 1.733 336 c CB -2.020 40.550 42.510 0.100 0.000 2.010 336 c HN 0.297 nan 8.230 nan 0.000 0.483 337 G N -0.655 108.173 108.800 0.046 0.000 2.446 337 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.217 337 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.217 337 G C 1.599 176.445 174.900 -0.089 0.000 1.168 337 G CA 1.048 46.144 45.100 -0.006 0.000 0.771 337 G HN 0.679 nan 8.290 nan 0.000 0.551 338 Q N -0.226 119.532 119.800 -0.070 0.000 2.083 338 Q HA -0.006 4.334 4.340 -0.001 0.000 0.198 338 Q C 2.572 178.477 176.000 -0.159 0.000 0.969 338 Q CA 0.925 56.670 55.803 -0.097 0.000 0.838 338 Q CB -0.163 28.556 28.738 -0.031 0.000 0.900 338 Q HN 0.547 nan 8.270 nan 0.000 0.436 339 I N 0.391 120.870 120.570 -0.152 0.000 2.252 339 I HA -0.148 4.022 4.170 -0.001 0.000 0.245 339 I C 2.375 178.158 176.117 -0.557 0.000 1.102 339 I CA 1.065 62.238 61.300 -0.212 0.000 1.385 339 I CB -0.554 37.393 38.000 -0.087 0.000 1.064 339 I HN 0.335 nan 8.210 nan 0.000 0.414 340 G N 0.462 108.749 108.800 -0.855 0.000 2.469 340 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.219 340 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.219 340 G C 1.539 175.941 174.900 -0.831 0.000 1.150 340 G CA 0.722 44.878 45.100 -1.573 0.000 0.763 340 G HN 0.276 nan 8.290 nan 0.000 0.561 341 E N 0.384 120.293 120.200 -0.485 0.000 2.208 341 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 341 E C 2.766 179.163 176.600 -0.338 0.000 0.988 341 E CA 1.095 57.287 56.400 -0.346 0.000 0.828 341 E CB -0.699 28.853 29.700 -0.246 0.000 0.763 341 E HN 0.373 nan 8.360 nan 0.000 0.478 342 T N 1.003 115.350 114.554 -0.346 0.000 2.777 342 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 342 T C 2.163 176.609 174.700 -0.424 0.000 1.040 342 T CA 1.086 62.975 62.100 -0.351 0.000 1.141 342 T CB -0.238 68.456 68.868 -0.290 0.000 0.868 342 T HN -0.027 nan 8.240 nan 0.000 0.444 343 V N 1.955 121.629 119.914 -0.401 0.000 2.332 343 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 343 V C 2.436 178.370 176.094 -0.266 0.000 1.055 343 V CA 2.044 64.170 62.300 -0.290 0.000 1.038 343 V CB -0.694 30.970 31.823 -0.265 0.000 0.651 343 V HN 0.479 nan 8.190 nan 0.000 0.450 344 D N -0.139 120.077 120.400 -0.307 0.000 2.116 344 D HA -0.219 4.420 4.640 -0.001 0.000 0.193 344 D C 1.947 178.119 176.300 -0.213 0.000 0.998 344 D CA 1.600 55.461 54.000 -0.232 0.000 0.836 344 D CB -0.189 40.465 40.800 -0.243 0.000 0.951 344 D HN 0.301 nan 8.370 nan 0.000 0.449 345 L N 0.512 121.583 121.223 -0.253 0.000 2.083 345 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 345 L C 1.734 178.459 176.870 -0.241 0.000 1.083 345 L CA 2.133 56.831 54.840 -0.237 0.000 0.752 345 L CB -0.957 40.947 42.059 -0.258 0.000 0.899 345 L HN 0.077 nan 8.230 nan 0.000 0.433 346 D N -0.794 119.419 120.400 -0.312 0.000 2.149 346 D HA -0.244 4.396 4.640 -0.001 0.000 0.198 346 D C 1.924 178.128 176.300 -0.160 0.000 0.990 346 D CA 1.622 55.444 54.000 -0.297 0.000 0.839 346 D CB 0.002 40.556 40.800 -0.409 0.000 0.948 346 D HN 0.570 nan 8.370 nan 0.000 0.460 347 E N -0.140 119.984 120.200 -0.127 0.000 2.077 347 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 347 E C 2.219 178.769 176.600 -0.083 0.000 0.989 347 E CA 0.946 57.299 56.400 -0.079 0.000 0.800 347 E CB -0.208 29.452 29.700 -0.066 0.000 0.746 347 E HN 0.405 nan 8.360 nan 0.000 0.452 348 A N 0.970 123.727 122.820 -0.105 0.000 1.908 348 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 348 A C 2.508 180.042 177.584 -0.084 0.000 1.181 348 A CA 1.338 53.318 52.037 -0.095 0.000 0.627 348 A CB -0.725 18.210 19.000 -0.108 0.000 0.818 348 A HN 0.128 nan 8.150 nan 0.000 0.445 349 V N -0.134 119.717 119.914 -0.104 0.000 2.407 349 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 349 V C 2.623 178.676 176.094 -0.068 0.000 1.055 349 V CA 2.222 64.466 62.300 -0.093 0.000 1.049 349 V CB -0.943 30.804 31.823 -0.128 0.000 0.662 349 V HN 0.636 nan 8.190 nan 0.000 0.455 350 Q N -0.440 119.319 119.800 -0.068 0.000 2.061 350 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 350 Q C 2.572 178.561 176.000 -0.019 0.000 0.984 350 Q CA 1.430 57.206 55.803 -0.045 0.000 0.846 350 Q CB -0.209 28.508 28.738 -0.035 0.000 0.902 350 Q HN 0.503 nan 8.270 nan 0.000 0.421 351 R N 0.195 120.685 120.500 -0.017 0.000 2.081 351 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 351 R C 2.094 178.425 176.300 0.052 0.000 1.131 351 R CA 1.336 57.441 56.100 0.009 0.000 0.960 351 R CB -1.032 29.257 30.300 -0.019 0.000 0.856 351 R HN 0.281 nan 8.270 nan 0.000 0.436 352 A N 1.177 124.017 122.820 0.033 0.000 1.873 352 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 352 A C 2.225 179.887 177.584 0.130 0.000 1.186 352 A CA 1.005 53.095 52.037 0.088 0.000 0.616 352 A CB -0.504 18.518 19.000 0.037 0.000 0.823 352 A HN 0.151 nan 8.150 nan 0.000 0.442 353 L N 0.801 122.043 121.223 0.031 0.000 2.046 353 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 353 L C 2.644 179.489 176.870 -0.043 0.000 1.077 353 L CA 2.497 57.307 54.840 -0.049 0.000 0.747 353 L CB -0.647 41.334 42.059 -0.129 0.000 0.896 353 L HN 0.720 nan 8.230 nan 0.000 0.432 354 E N -1.878 118.329 120.200 0.011 0.000 2.158 354 E HA -0.254 4.096 4.350 -0.001 0.000 0.191 354 E C 2.295 178.939 176.600 0.073 0.000 0.982 354 E CA 0.997 57.407 56.400 0.017 0.000 0.823 354 E CB -0.850 28.863 29.700 0.021 0.000 0.766 354 E HN 0.435 nan 8.360 nan 0.000 0.468 355 F N 2.900 122.860 119.950 0.017 0.000 2.051 355 F HA -0.078 4.449 4.527 -0.000 0.000 0.296 355 F C 2.506 178.351 175.800 0.075 0.000 1.122 355 F CA 1.844 59.874 58.000 0.051 0.000 1.201 355 F CB -0.563 38.481 39.000 0.075 0.000 0.978 355 F HN 0.069 nan 8.300 nan 0.000 0.472 356 A N 0.259 123.123 122.820 0.073 0.000 1.917 356 A HA -0.307 4.013 4.320 -0.001 0.000 0.219 356 A C 2.292 179.884 177.584 0.013 0.000 1.182 356 A CA 2.189 54.241 52.037 0.025 0.000 0.633 356 A CB -1.038 18.127 19.000 0.276 0.000 0.819 356 A HN 0.520 nan 8.150 nan 0.000 0.448 357 K N 0.124 120.538 120.400 0.023 0.000 2.103 357 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 357 K C 2.118 178.704 176.600 -0.023 0.000 1.048 357 K CA 1.917 58.225 56.287 0.034 0.000 0.930 357 K CB -0.123 32.337 32.500 -0.066 0.000 0.716 357 K HN 0.707 nan 8.250 nan 0.000 0.444 358 K N -0.398 119.936 120.400 -0.111 0.000 2.128 358 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 358 K C 1.939 178.429 176.600 -0.183 0.000 1.050 358 K CA 0.857 57.070 56.287 -0.123 0.000 0.966 358 K CB -0.065 32.373 32.500 -0.104 0.000 0.759 358 K HN -0.027 nan 8.250 nan 0.000 0.454 359 E N 0.961 120.943 120.200 -0.362 0.000 2.072 359 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 359 E C 1.131 177.619 176.600 -0.186 0.000 0.985 359 E CA 1.620 57.807 56.400 -0.353 0.000 0.801 359 E CB -0.084 29.202 29.700 -0.689 0.000 0.750 359 E HN 0.633 nan 8.360 nan 0.000 0.452 360 G N 0.887 109.598 108.800 -0.149 0.000 2.179 360 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 360 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 360 G C 0.519 175.362 174.900 -0.095 0.000 0.977 360 G CA 0.507 45.555 45.100 -0.086 0.000 0.641 360 G HN 0.334 nan 8.290 nan 0.000 0.533 361 N N 0.562 119.205 118.700 -0.095 0.000 2.433 361 N HA 0.178 4.917 4.740 -0.001 0.000 0.270 361 N C -0.555 174.914 175.510 -0.068 0.000 1.354 361 N CA 0.234 53.236 53.050 -0.079 0.000 0.889 361 N CB 1.164 39.618 38.487 -0.055 0.000 1.285 361 N HN 0.275 nan 8.380 nan 0.000 0.503 362 T N 1.474 115.991 114.554 -0.061 0.000 2.792 362 T HA 0.315 4.664 4.350 -0.001 0.000 0.280 362 T C -0.306 174.390 174.700 -0.008 0.000 0.990 362 T CA -0.466 61.625 62.100 -0.015 0.000 0.960 362 T CB 1.964 70.884 68.868 0.086 0.000 0.939 362 T HN 0.022 nan 8.240 nan 0.000 0.439 363 L N 5.497 126.713 121.223 -0.013 0.000 2.265 363 L HA 0.633 4.973 4.340 -0.001 0.000 0.288 363 L C -0.889 176.004 176.870 0.038 0.000 1.058 363 L CA -0.205 54.636 54.840 0.000 0.000 0.809 363 L CB 0.560 42.627 42.059 0.014 0.000 1.179 363 L HN 0.421 nan 8.230 nan 0.000 0.429 364 V N 7.035 127.002 119.914 0.088 0.000 2.417 364 V HA 0.525 4.645 4.120 -0.001 0.000 0.291 364 V C 0.019 176.139 176.094 0.043 0.000 1.024 364 V CA -0.400 61.949 62.300 0.082 0.000 0.861 364 V CB 1.580 33.489 31.823 0.145 0.000 0.985 364 V HN 0.657 nan 8.190 nan 0.000 0.436 365 I N 4.559 125.119 120.570 -0.016 0.000 2.545 365 I HA 0.626 4.796 4.170 -0.001 0.000 0.292 365 I C -0.912 175.142 176.117 -0.104 0.000 1.040 365 I CA -0.823 60.442 61.300 -0.057 0.000 1.068 365 I CB 2.396 40.351 38.000 -0.075 0.000 1.251 365 I HN 0.274 nan 8.210 nan 0.000 0.424 366 V N 4.455 124.295 119.914 -0.124 0.000 2.525 366 V HA 0.717 4.837 4.120 -0.001 0.000 0.299 366 V C -0.245 175.732 176.094 -0.196 0.000 1.034 366 V CA -0.246 61.963 62.300 -0.152 0.000 0.863 366 V CB 1.748 33.496 31.823 -0.126 0.000 0.999 366 V HN 0.899 nan 8.190 nan 0.000 0.423 367 T N 2.714 117.133 114.554 -0.226 0.000 2.649 367 T HA 0.845 5.194 4.350 -0.001 0.000 0.305 367 T C -1.377 173.209 174.700 -0.190 0.000 1.409 367 T CA 0.413 62.365 62.100 -0.246 0.000 1.021 367 T CB 1.826 70.460 68.868 -0.390 0.000 1.726 367 T HN 1.118 nan 8.240 nan 0.000 0.475 368 A N 0.364 123.106 122.820 -0.129 0.000 2.435 368 A HA 0.686 5.005 4.320 -0.001 0.000 0.296 368 A C 0.468 178.044 177.584 -0.012 0.000 1.147 368 A CA 0.083 52.059 52.037 -0.102 0.000 0.775 368 A CB 1.188 20.110 19.000 -0.129 0.000 1.340 368 A HN 0.873 nan 8.150 nan 0.000 0.427 369 D N -0.625 119.739 120.400 -0.059 0.000 2.249 369 D HA 0.117 4.756 4.640 -0.001 0.000 0.205 369 D C 0.435 176.645 176.300 -0.150 0.000 0.962 369 D CA 1.843 55.913 54.000 0.116 0.000 0.860 369 D CB -0.293 40.661 40.800 0.255 0.000 0.955 369 D HN 0.817 nan 8.370 nan 0.000 0.505 370 H N -2.919 115.963 119.070 -0.314 0.000 2.904 370 H HA 0.680 5.236 4.556 -0.001 0.000 0.290 370 H C -1.241 173.888 175.328 -0.331 0.000 1.437 370 H CA -0.839 54.751 56.048 -0.762 0.000 1.147 370 H CB 0.570 30.023 29.762 -0.515 0.000 1.824 370 H HN 0.067 nan 8.280 nan 0.000 0.505 371 A N 0.274 123.113 122.820 0.033 0.000 2.249 371 A HA 0.551 4.870 4.320 -0.001 0.000 0.281 371 A C -0.381 177.319 177.584 0.193 0.000 1.127 371 A CA -0.030 52.088 52.037 0.136 0.000 0.833 371 A CB 0.386 19.508 19.000 0.204 0.000 1.140 371 A HN 0.789 nan 8.150 nan 0.000 0.502 372 H N -2.603 116.522 119.070 0.092 0.000 3.476 372 H HA 0.627 5.183 4.556 -0.001 0.000 0.317 372 H C 1.062 176.434 175.328 0.073 0.000 1.674 372 H CA 0.230 56.326 56.048 0.081 0.000 1.247 372 H CB 1.529 31.301 29.762 0.015 0.000 1.740 372 H HN 0.597 nan 8.280 nan 0.000 0.667 373 A N 0.237 123.355 122.820 0.497 0.000 1.903 373 A HA 0.017 4.337 4.320 -0.001 0.000 0.213 373 A C 0.837 178.445 177.584 0.039 0.000 1.185 373 A CA 0.939 53.140 52.037 0.274 0.000 0.628 373 A CB -0.794 18.440 19.000 0.389 0.000 0.830 373 A HN 0.569 nan 8.150 nan 0.000 0.446 374 S N 0.503 116.140 115.700 -0.106 0.000 2.563 374 S HA 0.215 4.684 4.470 -0.001 0.000 0.294 374 S C -0.263 174.185 174.600 -0.254 0.000 1.279 374 S CA -0.020 57.882 58.200 -0.496 0.000 1.069 374 S CB 0.143 63.066 63.200 -0.462 0.000 0.828 374 S HN 0.512 nan 8.310 nan 0.000 0.497 375 Q N 1.978 121.610 119.800 -0.279 0.000 2.375 375 Q HA 0.525 4.865 4.340 -0.001 0.000 0.271 375 Q C -0.895 175.039 176.000 -0.110 0.000 1.074 375 Q CA -0.697 55.029 55.803 -0.128 0.000 0.808 375 Q CB 2.191 30.888 28.738 -0.069 0.000 1.327 375 Q HN 0.755 nan 8.270 nan 0.000 0.441 376 I N 2.843 123.382 120.570 -0.051 0.000 2.312 376 I HA 0.245 4.414 4.170 -0.001 0.000 0.291 376 I C -0.019 176.092 176.117 -0.009 0.000 1.031 376 I CA -0.505 60.782 61.300 -0.022 0.000 1.293 376 I CB 0.644 38.645 38.000 0.003 0.000 1.403 376 I HN 0.313 nan 8.210 nan 0.000 0.484 377 V N 3.268 123.179 119.914 -0.004 0.000 3.126 377 V HA 0.869 4.988 4.120 -0.001 0.000 0.314 377 V C 0.228 176.328 176.094 0.010 0.000 1.138 377 V CA -1.091 61.211 62.300 0.004 0.000 1.034 377 V CB 1.574 33.400 31.823 0.005 0.000 1.075 377 V HN 0.708 nan 8.190 nan 0.000 0.442 378 A N 1.659 124.485 122.820 0.009 0.000 2.483 378 A HA 0.544 4.863 4.320 -0.001 0.000 0.238 378 A C -1.309 176.279 177.584 0.007 0.000 1.070 378 A CA -0.552 51.489 52.037 0.008 0.000 0.770 378 A CB -0.381 18.622 19.000 0.005 0.000 1.008 378 A HN 0.852 nan 8.150 nan 0.000 0.497 379 P HA -0.161 nan 4.420 nan 0.000 0.216 379 P C 0.685 177.982 177.300 -0.005 0.000 1.150 379 P CA 1.670 64.773 63.100 0.006 0.000 0.837 379 P CB 0.064 31.767 31.700 0.005 0.000 0.786 380 D N -2.253 118.141 120.400 -0.011 0.000 2.325 380 D HA -0.018 4.621 4.640 -0.001 0.000 0.225 380 D C -0.163 176.120 176.300 -0.029 0.000 1.096 380 D CA 0.173 54.158 54.000 -0.024 0.000 0.844 380 D CB -1.068 39.718 40.800 -0.024 0.000 0.925 380 D HN -0.004 nan 8.370 nan 0.000 0.513 381 T N 1.414 115.959 114.554 -0.015 0.000 2.891 381 T HA -0.039 4.311 4.350 -0.001 0.000 0.296 381 T C 0.323 175.008 174.700 -0.025 0.000 1.025 381 T CA 0.443 62.539 62.100 -0.008 0.000 1.149 381 T CB 0.725 69.598 68.868 0.010 0.000 1.007 381 T HN 0.060 nan 8.240 nan 0.000 0.528 382 K N 2.546 122.934 120.400 -0.021 0.000 2.404 382 K HA 0.568 4.887 4.320 -0.001 0.000 0.257 382 K C -0.325 176.316 176.600 0.069 0.000 1.026 382 K CA -0.424 55.846 56.287 -0.028 0.000 0.951 382 K CB 1.347 33.804 32.500 -0.072 0.000 1.203 382 K HN 0.663 nan 8.250 nan 0.000 0.446 383 A N 3.184 126.072 122.820 0.114 0.000 2.322 383 A HA 0.589 4.909 4.320 -0.001 0.000 0.327 383 A C -2.023 175.697 177.584 0.226 0.000 1.134 383 A CA -1.357 50.764 52.037 0.140 0.000 0.831 383 A CB 0.618 19.686 19.000 0.112 0.000 1.288 383 A HN 0.410 nan 8.150 nan 0.000 0.472 384 P HA 0.143 nan 4.420 nan 0.000 0.235 384 P C 0.893 178.355 177.300 0.271 0.000 1.177 384 P CA 1.061 64.320 63.100 0.266 0.000 0.785 384 P CB 0.297 32.084 31.700 0.146 0.000 0.885 385 G N -0.130 108.808 108.800 0.230 0.000 2.773 385 G HA2 0.534 4.494 3.960 -0.001 0.000 0.186 385 G HA3 0.534 4.494 3.960 -0.001 0.000 0.186 385 G C -0.827 174.231 174.900 0.263 0.000 1.411 385 G CA -0.623 44.605 45.100 0.212 0.000 1.054 385 G HN 0.017 nan 8.290 nan 0.000 0.579 386 L N 0.923 122.286 121.223 0.234 0.000 2.289 386 L HA 0.564 4.904 4.340 -0.001 0.000 0.285 386 L C 0.401 177.424 176.870 0.255 0.000 1.049 386 L CA -0.607 54.367 54.840 0.222 0.000 0.804 386 L CB 1.687 43.842 42.059 0.160 0.000 1.195 386 L HN 0.705 nan 8.230 nan 0.000 0.428 387 T N 0.134 114.804 114.554 0.192 0.000 2.883 387 T HA 0.640 4.989 4.350 -0.001 0.000 0.296 387 T C -0.949 173.835 174.700 0.140 0.000 1.117 387 T CA -0.816 61.386 62.100 0.170 0.000 1.006 387 T CB 2.569 71.502 68.868 0.108 0.000 1.191 387 T HN 0.649 nan 8.240 nan 0.000 0.508 388 Q N 0.056 119.932 119.800 0.126 0.000 2.386 388 Q HA 0.624 4.963 4.340 -0.001 0.000 0.274 388 Q C -1.914 174.135 176.000 0.082 0.000 1.011 388 Q CA -0.972 54.891 55.803 0.100 0.000 0.867 388 Q CB 2.121 30.928 28.738 0.116 0.000 1.409 388 Q HN 1.191 nan 8.270 nan 0.000 0.395 389 A N 3.560 126.419 122.820 0.066 0.000 2.301 389 A HA 0.773 5.092 4.320 -0.001 0.000 0.312 389 A C -1.275 176.359 177.584 0.083 0.000 1.182 389 A CA -0.425 51.651 52.037 0.064 0.000 0.826 389 A CB 0.502 19.529 19.000 0.046 0.000 1.134 389 A HN 0.613 nan 8.150 nan 0.000 0.501 390 L N 2.196 123.485 121.223 0.110 0.000 2.381 390 L HA 0.376 4.716 4.340 -0.001 0.000 0.268 390 L C -0.399 176.577 176.870 0.176 0.000 0.997 390 L CA -0.753 54.191 54.840 0.173 0.000 0.818 390 L CB 2.006 44.208 42.059 0.238 0.000 1.310 390 L HN 0.597 nan 8.230 nan 0.000 0.416 391 N N 1.641 120.443 118.700 0.171 0.000 2.401 391 N HA 0.187 4.926 4.740 -0.001 0.000 0.255 391 N C 0.009 175.503 175.510 -0.027 0.000 1.110 391 N CA -0.121 52.970 53.050 0.068 0.000 0.949 391 N CB 1.318 39.824 38.487 0.031 0.000 1.110 391 N HN 0.738 nan 8.380 nan 0.000 0.490 392 T N -1.405 113.094 114.554 -0.091 0.000 2.810 392 T HA 0.169 4.519 4.350 -0.001 0.000 0.277 392 T C 1.299 175.809 174.700 -0.317 0.000 0.973 392 T CA -0.528 61.393 62.100 -0.298 0.000 0.949 392 T CB 1.454 70.254 68.868 -0.113 0.000 1.075 392 T HN 0.391 nan 8.240 nan 0.000 0.537 393 K N -0.220 119.969 120.400 -0.353 0.000 2.280 393 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 393 K C 1.204 177.723 176.600 -0.136 0.000 1.047 393 K CA 1.399 57.549 56.287 -0.228 0.000 0.942 393 K CB -0.262 32.126 32.500 -0.186 0.000 0.739 393 K HN 0.556 nan 8.250 nan 0.000 0.457 394 D N -0.083 120.250 120.400 -0.111 0.000 2.348 394 D HA -0.042 4.598 4.640 -0.001 0.000 0.216 394 D C 0.785 177.049 176.300 -0.060 0.000 0.970 394 D CA 1.188 55.146 54.000 -0.071 0.000 0.889 394 D CB 0.141 40.910 40.800 -0.051 0.000 0.912 394 D HN 0.498 nan 8.370 nan 0.000 0.524 395 G N 0.592 109.350 108.800 -0.071 0.000 2.225 395 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.264 395 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.264 395 G C 0.116 174.995 174.900 -0.034 0.000 1.060 395 G CA 0.327 45.396 45.100 -0.052 0.000 0.833 395 G HN 0.629 nan 8.290 nan 0.000 0.498 396 A N -1.440 121.362 122.820 -0.031 0.000 2.539 396 A HA 0.969 5.289 4.320 -0.001 0.000 0.296 396 A C 0.096 177.680 177.584 0.001 0.000 1.073 396 A CA 0.001 52.030 52.037 -0.013 0.000 0.700 396 A CB 1.989 20.983 19.000 -0.011 0.000 1.296 396 A HN 1.934 nan 8.150 nan 0.000 0.405 397 V N 1.385 121.308 119.914 0.014 0.000 2.607 397 V HA 0.747 4.866 4.120 -0.001 0.000 0.289 397 V C -0.056 176.063 176.094 0.043 0.000 1.053 397 V CA -0.436 61.885 62.300 0.035 0.000 0.996 397 V CB 1.094 32.936 31.823 0.032 0.000 0.995 397 V HN 1.021 nan 8.190 nan 0.000 0.476 398 M N 6.038 125.680 119.600 0.070 0.000 2.383 398 M HA 0.657 5.137 4.480 -0.001 0.000 0.325 398 M C -1.527 174.815 176.300 0.070 0.000 1.092 398 M CA -0.595 54.747 55.300 0.071 0.000 0.961 398 M CB 1.895 34.554 32.600 0.099 0.000 1.672 398 M HN 0.636 nan 8.290 nan 0.000 0.438 399 V N 5.913 125.856 119.914 0.048 0.000 2.427 399 V HA 0.481 4.600 4.120 -0.001 0.000 0.286 399 V C -0.193 175.918 176.094 0.029 0.000 1.034 399 V CA -0.487 61.840 62.300 0.044 0.000 0.893 399 V CB 1.721 33.563 31.823 0.032 0.000 0.982 399 V HN 0.946 nan 8.190 nan 0.000 0.452 400 M N 3.314 122.934 119.600 0.033 0.000 2.508 400 M HA 0.529 5.009 4.480 -0.001 0.000 0.327 400 M C -0.232 176.045 176.300 -0.039 0.000 1.160 400 M CA -0.111 55.169 55.300 -0.033 0.000 0.980 400 M CB 2.128 34.707 32.600 -0.034 0.000 1.693 400 M HN 0.662 nan 8.290 nan 0.000 0.452 401 S N 1.739 117.343 115.700 -0.160 0.000 2.521 401 S HA 0.656 5.126 4.470 -0.001 0.000 0.295 401 S C -1.851 172.591 174.600 -0.262 0.000 1.098 401 S CA -0.523 57.629 58.200 -0.079 0.000 0.999 401 S CB 0.778 63.970 63.200 -0.014 0.000 1.034 401 S HN 0.537 nan 8.310 nan 0.000 0.483 402 Y N 2.367 122.706 120.300 0.066 0.000 2.555 402 Y HA 0.514 5.064 4.550 -0.001 0.000 0.326 402 Y C 0.992 176.940 175.900 0.081 0.000 0.984 402 Y CA -0.733 57.410 58.100 0.071 0.000 1.298 402 Y CB 1.732 40.230 38.460 0.064 0.000 1.094 402 Y HN 0.845 nan 8.280 nan 0.000 0.500 403 G N 1.396 110.300 108.800 0.174 0.000 4.100 403 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.294 403 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.294 403 G C 0.269 175.238 174.900 0.116 0.000 1.040 403 G CA -0.366 44.817 45.100 0.139 0.000 0.829 403 G HN 0.558 nan 8.290 nan 0.000 0.505 404 N N -0.776 118.002 118.700 0.130 0.000 2.235 404 N HA 0.216 4.955 4.740 -0.001 0.000 0.231 404 N C -0.254 175.316 175.510 0.099 0.000 1.177 404 N CA -0.401 52.712 53.050 0.106 0.000 0.874 404 N CB 0.928 39.480 38.487 0.109 0.000 1.097 404 N HN -0.011 nan 8.380 nan 0.000 0.518 405 S N -0.614 115.147 115.700 0.102 0.000 2.543 405 S HA 0.285 4.754 4.470 -0.001 0.000 0.273 405 S C -0.466 174.171 174.600 0.062 0.000 1.152 405 S CA -0.542 57.707 58.200 0.081 0.000 0.910 405 S CB 1.169 64.428 63.200 0.099 0.000 1.105 405 S HN 0.189 nan 8.310 nan 0.000 0.465 406 E N 1.402 121.625 120.200 0.038 0.000 2.474 406 E HA 0.130 4.480 4.350 -0.001 0.000 0.194 406 E C 0.309 176.916 176.600 0.012 0.000 1.041 406 E CA 0.124 56.533 56.400 0.015 0.000 0.874 406 E CB 0.356 30.056 29.700 -0.000 0.000 0.914 406 E HN 0.497 nan 8.360 nan 0.000 0.498 407 E N 0.511 120.725 120.200 0.024 0.000 2.700 407 E HA 0.056 4.406 4.350 -0.001 0.000 0.253 407 E C 0.448 177.063 176.600 0.026 0.000 1.175 407 E CA -0.154 56.256 56.400 0.018 0.000 1.010 407 E CB 0.450 30.160 29.700 0.016 0.000 1.284 407 E HN 0.003 nan 8.360 nan 0.000 0.557 408 D N -0.103 120.308 120.400 0.018 0.000 2.392 408 D HA -0.045 4.594 4.640 -0.001 0.000 0.228 408 D C 0.229 176.552 176.300 0.038 0.000 1.003 408 D CA 0.670 54.681 54.000 0.018 0.000 0.917 408 D CB 0.250 41.053 40.800 0.006 0.000 0.890 408 D HN -0.014 nan 8.370 nan 0.000 0.532 409 S N 0.501 116.242 115.700 0.067 0.000 2.677 409 S HA 0.153 4.623 4.470 -0.001 0.000 0.283 409 S C -0.609 174.112 174.600 0.202 0.000 1.159 409 S CA -0.838 57.445 58.200 0.138 0.000 1.001 409 S CB 1.359 64.623 63.200 0.107 0.000 1.032 409 S HN -0.185 nan 8.310 nan 0.000 0.487 410 Q N 2.650 122.601 119.800 0.251 0.000 2.417 410 Q HA 0.366 4.706 4.340 -0.001 0.000 0.241 410 Q C 0.015 176.220 176.000 0.341 0.000 1.008 410 Q CA 0.111 56.074 55.803 0.267 0.000 0.901 410 Q CB 0.564 29.471 28.738 0.281 0.000 1.259 410 Q HN 0.690 nan 8.270 nan 0.000 0.489 411 E N 0.429 120.769 120.200 0.234 0.000 2.222 411 E HA 0.256 4.606 4.350 -0.001 0.000 0.267 411 E C -0.500 176.109 176.600 0.014 0.000 0.963 411 E CA -0.582 55.892 56.400 0.124 0.000 0.837 411 E CB 1.101 30.845 29.700 0.073 0.000 1.183 411 E HN 0.484 nan 8.360 nan 0.000 0.403 412 H N 0.244 119.128 119.070 -0.310 0.000 2.822 412 H HA 0.077 4.632 4.556 -0.001 0.000 0.373 412 H C 0.332 175.586 175.328 -0.122 0.000 1.223 412 H CA 0.084 55.881 56.048 -0.418 0.000 1.436 412 H CB 0.709 30.183 29.762 -0.481 0.000 1.439 412 H HN 0.448 nan 8.280 nan 0.000 0.618 413 T N -1.702 112.917 114.554 0.109 0.000 2.916 413 T HA 0.405 4.755 4.350 -0.001 0.000 0.292 413 T C 1.012 175.854 174.700 0.237 0.000 1.064 413 T CA -0.549 61.641 62.100 0.151 0.000 1.011 413 T CB 1.763 70.714 68.868 0.138 0.000 1.152 413 T HN 0.622 nan 8.240 nan 0.000 0.510 414 G N 0.033 108.972 108.800 0.231 0.000 3.126 414 G HA2 0.247 4.207 3.960 -0.001 0.000 0.224 414 G HA3 0.247 4.207 3.960 -0.001 0.000 0.224 414 G C 0.559 175.587 174.900 0.213 0.000 1.142 414 G CA -0.007 45.268 45.100 0.291 0.000 0.759 414 G HN 0.915 nan 8.290 nan 0.000 0.550 415 S N 1.131 116.957 115.700 0.209 0.000 2.563 415 S HA 0.094 4.564 4.470 -0.001 0.000 0.294 415 S C 1.053 175.785 174.600 0.219 0.000 1.279 415 S CA -0.340 57.958 58.200 0.163 0.000 1.069 415 S CB 0.225 63.516 63.200 0.152 0.000 0.828 415 S HN 0.648 nan 8.310 nan 0.000 0.497 416 Q N 3.041 122.909 119.800 0.114 0.000 2.539 416 Q HA 0.341 4.680 4.340 -0.001 0.000 0.268 416 Q C -0.298 175.858 176.000 0.260 0.000 1.109 416 Q CA -0.189 55.713 55.803 0.165 0.000 0.968 416 Q CB 0.072 28.885 28.738 0.125 0.000 1.309 416 Q HN 0.624 nan 8.270 nan 0.000 0.497 417 L N -2.584 118.834 121.223 0.325 0.000 2.600 417 L HA 0.569 4.908 4.340 -0.001 0.000 0.257 417 L C -0.721 176.228 176.870 0.132 0.000 1.048 417 L CA -1.349 53.626 54.840 0.225 0.000 0.869 417 L CB 1.565 43.760 42.059 0.227 0.000 1.482 417 L HN 0.772 nan 8.230 nan 0.000 0.408 418 R N 1.089 121.611 120.500 0.037 0.000 2.489 418 R HA 0.606 4.945 4.340 -0.001 0.000 0.287 418 R C -1.048 175.148 176.300 -0.173 0.000 1.053 418 R CA -0.107 55.968 56.100 -0.041 0.000 1.036 418 R CB 0.396 30.681 30.300 -0.026 0.000 0.966 418 R HN 0.858 nan 8.270 nan 0.000 0.432 419 I N 3.200 123.630 120.570 -0.234 0.000 2.498 419 I HA 0.604 4.774 4.170 -0.001 0.000 0.290 419 I C -1.508 174.506 176.117 -0.170 0.000 1.032 419 I CA -0.521 60.580 61.300 -0.331 0.000 1.073 419 I CB 1.962 39.595 38.000 -0.611 0.000 1.251 419 I HN 0.840 nan 8.210 nan 0.000 0.426 420 A N 5.729 128.467 122.820 -0.137 0.000 2.475 420 A HA 0.981 5.300 4.320 -0.001 0.000 0.301 420 A C -1.370 176.191 177.584 -0.039 0.000 1.059 420 A CA -0.270 51.730 52.037 -0.062 0.000 0.710 420 A CB 1.775 20.752 19.000 -0.039 0.000 1.288 420 A HN 1.074 nan 8.150 nan 0.000 0.408 421 A N 0.406 123.231 122.820 0.008 0.000 2.556 421 A HA 0.821 5.141 4.320 -0.001 0.000 0.294 421 A C -1.654 176.000 177.584 0.117 0.000 1.091 421 A CA -0.441 51.620 52.037 0.040 0.000 0.704 421 A CB 1.265 20.273 19.000 0.013 0.000 1.300 421 A HN 1.933 nan 8.150 nan 0.000 0.406 422 Y N 0.337 120.628 120.300 -0.014 0.000 2.470 422 Y HA 0.601 5.151 4.550 -0.001 0.000 0.341 422 Y C 0.260 176.154 175.900 -0.011 0.000 1.021 422 Y CA 0.565 58.659 58.100 -0.009 0.000 1.025 422 Y CB 1.689 40.147 38.460 -0.004 0.000 1.266 422 Y HN 2.324 nan 8.280 nan 0.000 0.448 423 G N 4.198 112.526 108.800 -0.787 0.000 2.466 423 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.316 423 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.316 423 G C -3.177 171.538 174.900 -0.308 0.000 1.270 423 G CA -1.005 43.729 45.100 -0.610 0.000 0.982 423 G HN 0.564 nan 8.290 nan 0.000 0.506 424 P HA 0.276 nan 4.420 nan 0.000 0.263 424 P C 0.268 177.486 177.300 -0.136 0.000 1.195 424 P CA 0.986 63.940 63.100 -0.244 0.000 0.762 424 P CB -0.005 31.591 31.700 -0.174 0.000 0.799 425 H N 1.044 120.073 119.070 -0.068 0.000 3.237 425 H HA -0.212 4.344 4.556 -0.000 0.000 0.231 425 H C 1.318 176.624 175.328 -0.036 0.000 1.148 425 H CA 0.937 56.960 56.048 -0.041 0.000 1.155 425 H CB -1.909 27.836 29.762 -0.029 0.000 1.210 425 H HN 0.561 nan 8.280 nan 0.000 0.317 426 A N 0.842 123.667 122.820 0.008 0.000 2.070 426 A HA 0.123 4.443 4.320 -0.001 0.000 0.220 426 A C 2.573 180.168 177.584 0.018 0.000 1.159 426 A CA 1.891 53.930 52.037 0.004 0.000 0.656 426 A CB -0.530 18.448 19.000 -0.037 0.000 0.800 426 A HN 0.604 nan 8.150 nan 0.000 0.453 427 A N 0.814 123.644 122.820 0.015 0.000 1.948 427 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 427 A C 1.629 179.239 177.584 0.042 0.000 1.177 427 A CA 1.699 53.750 52.037 0.024 0.000 0.636 427 A CB -0.633 18.379 19.000 0.019 0.000 0.815 427 A HN 0.567 nan 8.150 nan 0.000 0.449 428 N N -0.331 118.406 118.700 0.061 0.000 2.575 428 N HA -0.003 4.736 4.740 -0.001 0.000 0.192 428 N C 0.935 176.484 175.510 0.065 0.000 1.200 428 N CA 0.653 53.744 53.050 0.068 0.000 0.897 428 N CB 0.361 38.895 38.487 0.079 0.000 0.990 428 N HN 0.316 nan 8.380 nan 0.000 0.449 429 V N -0.040 119.902 119.914 0.047 0.000 3.661 429 V HA 0.095 4.214 4.120 -0.001 0.000 0.271 429 V C 0.710 176.820 176.094 0.028 0.000 1.315 429 V CA 0.193 62.512 62.300 0.031 0.000 1.072 429 V CB 0.779 32.601 31.823 -0.001 0.000 0.830 429 V HN -0.115 nan 8.190 nan 0.000 0.443 430 V N 0.677 120.611 119.914 0.033 0.000 3.003 430 V HA 0.700 4.820 4.120 -0.001 0.000 0.305 430 V C 1.052 177.172 176.094 0.044 0.000 1.078 430 V CA 0.611 62.931 62.300 0.032 0.000 1.083 430 V CB 0.509 32.349 31.823 0.028 0.000 1.039 430 V HN 0.615 nan 8.190 nan 0.000 0.481 431 G N 2.226 111.052 108.800 0.043 0.000 2.698 431 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.233 431 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.233 431 G C -0.737 174.204 174.900 0.068 0.000 1.352 431 G CA 0.064 45.194 45.100 0.050 0.000 0.879 431 G HN 1.123 nan 8.290 nan 0.000 0.567 432 L N 1.649 122.917 121.223 0.074 0.000 2.313 432 L HA 0.673 5.013 4.340 -0.001 0.000 0.282 432 L C 1.215 178.153 176.870 0.113 0.000 1.092 432 L CA 1.141 56.039 54.840 0.097 0.000 0.831 432 L CB 0.848 42.958 42.059 0.085 0.000 1.159 432 L HN 1.420 nan 8.230 nan 0.000 0.442 433 T N 0.260 114.910 114.554 0.160 0.000 2.742 433 T HA 0.606 4.956 4.350 -0.001 0.000 0.282 433 T C -0.982 173.838 174.700 0.201 0.000 1.025 433 T CA -0.835 61.369 62.100 0.173 0.000 1.020 433 T CB 1.488 70.470 68.868 0.191 0.000 1.317 433 T HN 0.554 nan 8.240 nan 0.000 0.538 434 D N -1.388 119.107 120.400 0.159 0.000 2.433 434 D HA 0.333 4.972 4.640 -0.001 0.000 0.236 434 D C 1.159 177.469 176.300 0.016 0.000 1.026 434 D CA -0.644 53.380 54.000 0.040 0.000 0.884 434 D CB 2.202 43.005 40.800 0.005 0.000 1.384 434 D HN 0.647 nan 8.370 nan 0.000 0.477 435 Q N 0.143 119.769 119.800 -0.290 0.000 2.112 435 Q HA -0.208 4.132 4.340 -0.001 0.000 0.206 435 Q C 1.624 177.694 176.000 0.116 0.000 0.987 435 Q CA 2.471 58.123 55.803 -0.252 0.000 0.858 435 Q CB -0.055 28.485 28.738 -0.329 0.000 0.905 435 Q HN 0.759 nan 8.270 nan 0.000 0.420 436 T N -1.886 112.709 114.554 0.068 0.000 2.867 436 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 436 T C 1.294 176.218 174.700 0.374 0.000 1.057 436 T CA 1.260 63.476 62.100 0.193 0.000 1.136 436 T CB -0.330 68.611 68.868 0.122 0.000 0.874 436 T HN 0.236 nan 8.240 nan 0.000 0.466 437 D N 1.180 121.750 120.400 0.283 0.000 2.190 437 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 437 D C 1.980 178.478 176.300 0.330 0.000 0.992 437 D CA 0.913 55.093 54.000 0.299 0.000 0.854 437 D CB -0.243 40.677 40.800 0.200 0.000 0.936 437 D HN 0.305 nan 8.370 nan 0.000 0.462 438 L N 0.514 121.935 121.223 0.330 0.000 2.046 438 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 438 L C 2.107 179.134 176.870 0.262 0.000 1.077 438 L CA 1.389 56.403 54.840 0.290 0.000 0.747 438 L CB -1.122 41.147 42.059 0.349 0.000 0.896 438 L HN -0.043 nan 8.230 nan 0.000 0.432 439 F N -0.547 119.501 119.950 0.163 0.000 2.091 439 F HA -0.320 4.207 4.527 -0.001 0.000 0.299 439 F C 2.059 177.783 175.800 -0.128 0.000 1.103 439 F CA 1.946 59.938 58.000 -0.015 0.000 1.228 439 F CB -0.590 38.303 39.000 -0.179 0.000 0.984 439 F HN 0.185 nan 8.300 nan 0.000 0.477 440 Y N -0.012 120.326 120.300 0.063 0.000 2.373 440 Y HA -0.120 4.429 4.550 -0.001 0.000 0.293 440 Y C 2.629 178.454 175.900 -0.126 0.000 1.129 440 Y CA 1.547 59.603 58.100 -0.074 0.000 1.226 440 Y CB -1.102 37.415 38.460 0.095 0.000 1.000 440 Y HN 0.016 nan 8.280 nan 0.000 0.549 441 T N 0.060 114.656 114.554 0.070 0.000 2.737 441 T HA -0.197 4.152 4.350 -0.001 0.000 0.265 441 T C 1.937 176.584 174.700 -0.090 0.000 1.038 441 T CA 1.615 63.718 62.100 0.004 0.000 1.144 441 T CB -0.286 68.617 68.868 0.059 0.000 0.866 441 T HN 0.284 nan 8.240 nan 0.000 0.434 442 M N 0.694 120.232 119.600 -0.103 0.000 2.132 442 M HA -0.058 4.421 4.480 -0.001 0.000 0.263 442 M C 2.433 178.595 176.300 -0.230 0.000 1.065 442 M CA 1.410 56.639 55.300 -0.117 0.000 1.122 442 M CB -0.346 32.227 32.600 -0.045 0.000 1.365 442 M HN 0.116 nan 8.290 nan 0.000 0.411 443 K N 0.925 121.077 120.400 -0.413 0.000 2.009 443 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 443 K C 1.973 178.428 176.600 -0.242 0.000 1.049 443 K CA 1.790 57.824 56.287 -0.422 0.000 0.929 443 K CB -0.146 31.970 32.500 -0.640 0.000 0.714 443 K HN 0.280 nan 8.250 nan 0.000 0.440 444 A N 0.967 123.658 122.820 -0.215 0.000 1.930 444 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 444 A C 2.322 179.721 177.584 -0.309 0.000 1.175 444 A CA 1.827 53.737 52.037 -0.212 0.000 0.627 444 A CB -0.710 18.170 19.000 -0.200 0.000 0.815 444 A HN 0.520 nan 8.150 nan 0.000 0.443 445 A N -0.742 121.863 122.820 -0.359 0.000 1.902 445 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 445 A C 1.785 179.326 177.584 -0.072 0.000 1.181 445 A CA 1.669 53.529 52.037 -0.295 0.000 0.623 445 A CB -0.431 18.518 19.000 -0.086 0.000 0.818 445 A HN 0.389 nan 8.150 nan 0.000 0.443 446 L N -0.682 120.494 121.223 -0.078 0.000 2.599 446 L HA 0.205 4.544 4.340 -0.001 0.000 0.230 446 L C 1.652 178.494 176.870 -0.046 0.000 1.141 446 L CA 0.895 55.710 54.840 -0.042 0.000 0.877 446 L CB -1.236 40.799 42.059 -0.040 0.000 1.009 446 L HN 0.655 nan 8.230 nan 0.000 0.447 447 G N 0.090 108.848 108.800 -0.070 0.000 2.295 447 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.287 447 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.287 447 G C 0.140 175.011 174.900 -0.047 0.000 1.055 447 G CA 0.024 45.094 45.100 -0.051 0.000 0.922 447 G HN 0.160 nan 8.290 nan 0.000 0.503 448 L N -0.952 120.225 121.223 -0.075 0.000 2.439 448 L HA 0.756 5.096 4.340 -0.001 0.000 0.261 448 L C 0.922 177.765 176.870 -0.045 0.000 1.153 448 L CA -0.268 54.532 54.840 -0.067 0.000 0.808 448 L CB 0.827 42.819 42.059 -0.111 0.000 1.126 448 L HN 0.518 nan 8.230 nan 0.000 0.460 449 K N 0.000 120.388 120.400 -0.020 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.289 56.287 0.004 0.000 0.838 449 K CB 0.000 32.513 32.500 0.021 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543