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 1tgu_1_D DATA FIRST_RESID 3 DATA SEQUENCE NRDPASDQMK HWKEQRAAQK PDVLTTGGGN PVGDKLNSLT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITR YSKAKVFEHI DATA SEQUENCE GKRTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDALLFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMD GYGSHTFKLV NADGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE AHEDPDYGLR DLFNAIATGN YPSWTLYIQV MTFSEAEIFP FNPFDLTKVW DATA SEQUENCE PHGDYPLIPV GKLVLNRNPV NYFAEVEQLA FDPSNMPPGI EPSPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLQI PVNCPYRARV ANYQRDGPMC MMDNQGGAPN DATA SEQUENCE YYPNSFSAPE HQPSALEHRT HFSGDVQRFN SANDDNVTQV RTFYLKVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQLF IQKKAVKNFS DVHPEYGSRI QALLDKYNE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.531 175.510 0.034 0.000 1.280 3 N CA 0.000 53.073 53.050 0.038 0.000 0.885 3 N CB 0.000 38.518 38.487 0.052 0.000 1.341 4 R N 0.783 121.301 120.500 0.031 0.000 2.719 4 R HA 0.366 4.752 4.340 0.077 0.000 0.233 4 R C -0.344 175.980 176.300 0.041 0.000 1.257 4 R CA -0.749 55.366 56.100 0.026 0.000 1.109 4 R CB 0.258 30.564 30.300 0.010 0.000 1.447 4 R HN 0.588 nan 8.270 nan 0.000 0.537 5 D N 0.631 121.055 120.400 0.041 0.000 2.362 5 D HA -0.030 4.656 4.640 0.077 0.000 0.238 5 D C -1.870 174.487 176.300 0.094 0.000 1.212 5 D CA -1.187 52.853 54.000 0.067 0.000 0.902 5 D CB 0.409 41.245 40.800 0.061 0.000 1.180 5 D HN 0.121 nan 8.370 nan 0.000 0.445 6 P HA -0.098 nan 4.420 nan 0.000 0.216 6 P C 1.362 178.828 177.300 0.278 0.000 1.153 6 P CA 2.037 65.289 63.100 0.254 0.000 0.848 6 P CB -0.099 31.767 31.700 0.276 0.000 0.787 7 A N 0.287 123.288 122.820 0.303 0.000 1.972 7 A HA -0.195 4.171 4.320 0.077 0.000 0.219 7 A C 2.399 179.956 177.584 -0.046 0.000 1.169 7 A CA 2.363 54.478 52.037 0.130 0.000 0.635 7 A CB -1.623 17.410 19.000 0.055 0.000 0.810 7 A HN 0.357 nan 8.150 nan 0.000 0.446 8 S N -0.621 115.073 115.700 -0.010 0.000 2.436 8 S HA -0.074 4.442 4.470 0.077 0.000 0.228 8 S C 0.933 175.488 174.600 -0.076 0.000 1.014 8 S CA 1.044 59.215 58.200 -0.049 0.000 0.950 8 S CB -0.282 62.903 63.200 -0.025 0.000 0.784 8 S HN 0.484 nan 8.310 nan 0.000 0.504 9 D N 1.363 121.696 120.400 -0.112 0.000 2.319 9 D HA 0.038 4.724 4.640 0.077 0.000 0.230 9 D C 1.725 177.843 176.300 -0.303 0.000 1.094 9 D CA 0.031 53.867 54.000 -0.274 0.000 0.856 9 D CB -0.122 40.370 40.800 -0.513 0.000 0.915 9 D HN 0.418 nan 8.370 nan 0.000 0.517 10 Q N 0.655 120.393 119.800 -0.104 0.000 2.103 10 Q HA -0.226 4.160 4.340 0.077 0.000 0.213 10 Q C 1.836 177.880 176.000 0.074 0.000 1.008 10 Q CA 1.536 57.350 55.803 0.018 0.000 0.879 10 Q CB -0.063 28.654 28.738 -0.034 0.000 0.946 10 Q HN 0.382 nan 8.270 nan 0.000 0.413 11 M N -0.350 119.261 119.600 0.018 0.000 2.193 11 M HA -0.100 4.427 4.480 0.077 0.000 0.265 11 M C 2.303 178.695 176.300 0.153 0.000 1.071 11 M CA 1.182 56.532 55.300 0.082 0.000 1.140 11 M CB -0.374 32.221 32.600 -0.009 0.000 1.369 11 M HN 0.099 nan 8.290 nan 0.000 0.423 12 K N 0.474 120.894 120.400 0.033 0.000 2.059 12 K HA -0.233 4.134 4.320 0.077 0.000 0.212 12 K C 1.602 178.309 176.600 0.179 0.000 1.050 12 K CA 1.990 58.308 56.287 0.052 0.000 0.927 12 K CB -0.180 32.283 32.500 -0.061 0.000 0.714 12 K HN 0.505 nan 8.250 nan 0.000 0.447 13 H N -2.234 116.932 119.070 0.160 0.000 2.363 13 H HA -0.132 4.470 4.556 0.077 0.000 0.301 13 H C 1.786 177.215 175.328 0.167 0.000 1.074 13 H CA 0.980 57.115 56.048 0.145 0.000 1.354 13 H CB -0.191 29.660 29.762 0.148 0.000 1.397 13 H HN 0.432 nan 8.280 nan 0.000 0.516 14 W N 3.069 124.475 121.300 0.177 0.000 2.325 14 W HA -0.218 4.488 4.660 0.077 0.000 0.299 14 W C 2.455 179.023 176.519 0.082 0.000 1.215 14 W CA 1.831 59.244 57.345 0.115 0.000 1.244 14 W CB 0.099 29.610 29.460 0.086 0.000 1.140 14 W HN 0.021 nan 8.180 nan 0.000 0.523 15 K N 0.539 121.145 120.400 0.344 0.000 1.991 15 K HA -0.200 4.166 4.320 0.077 0.000 0.207 15 K C 1.825 178.410 176.600 -0.026 0.000 1.045 15 K CA 1.970 58.357 56.287 0.166 0.000 0.937 15 K CB -0.551 32.113 32.500 0.272 0.000 0.720 15 K HN 0.201 nan 8.250 nan 0.000 0.438 16 E N 0.727 120.955 120.200 0.046 0.000 2.097 16 E HA -0.248 4.148 4.350 0.077 0.000 0.196 16 E C 2.341 178.907 176.600 -0.057 0.000 1.000 16 E CA 1.360 57.768 56.400 0.013 0.000 0.804 16 E CB -0.076 29.661 29.700 0.061 0.000 0.740 16 E HN 0.412 nan 8.360 nan 0.000 0.454 17 Q N 0.419 120.165 119.800 -0.091 0.000 2.050 17 Q HA -0.203 4.183 4.340 0.077 0.000 0.202 17 Q C 2.335 178.193 176.000 -0.236 0.000 0.980 17 Q CA 1.531 57.245 55.803 -0.148 0.000 0.840 17 Q CB -0.172 28.470 28.738 -0.159 0.000 0.898 17 Q HN 0.113 nan 8.270 nan 0.000 0.424 18 R N 0.762 121.023 120.500 -0.399 0.000 2.170 18 R HA -0.118 4.268 4.340 0.077 0.000 0.242 18 R C 0.626 176.794 176.300 -0.219 0.000 1.145 18 R CA 1.260 57.089 56.100 -0.453 0.000 0.984 18 R CB -0.391 29.504 30.300 -0.674 0.000 0.869 18 R HN 0.219 nan 8.270 nan 0.000 0.455 19 A N -1.180 121.551 122.820 -0.148 0.000 6.366 19 A HA -0.155 4.211 4.320 0.077 0.000 0.248 19 A C 1.065 178.617 177.584 -0.054 0.000 2.181 19 A CA 0.547 52.536 52.037 -0.080 0.000 0.702 19 A CB -1.963 16.993 19.000 -0.074 0.000 1.003 19 A HN 0.987 nan 8.150 nan 0.000 0.367 20 A N -0.604 122.196 122.820 -0.034 0.000 2.277 20 A HA 0.241 4.607 4.320 0.077 0.000 0.208 20 A C 1.062 178.634 177.584 -0.020 0.000 1.202 20 A CA 1.803 53.829 52.037 -0.018 0.000 0.762 20 A CB -0.666 18.326 19.000 -0.013 0.000 0.770 20 A HN 0.737 nan 8.150 nan 0.000 0.487 21 Q N 0.044 119.822 119.800 -0.037 0.000 2.624 21 Q HA 0.055 4.441 4.340 0.077 0.000 0.256 21 Q C -0.019 175.973 176.000 -0.013 0.000 1.119 21 Q CA 0.452 56.235 55.803 -0.033 0.000 0.995 21 Q CB 0.320 29.022 28.738 -0.059 0.000 1.318 21 Q HN 0.151 nan 8.270 nan 0.000 0.534 22 K N 1.537 121.935 120.400 -0.002 0.000 2.164 22 K HA 0.378 4.744 4.320 0.077 0.000 0.258 22 K C -2.402 174.215 176.600 0.028 0.000 0.951 22 K CA -1.941 54.354 56.287 0.014 0.000 0.844 22 K CB 1.161 33.668 32.500 0.012 0.000 1.099 22 K HN 0.371 nan 8.250 nan 0.000 0.435 23 P HA 0.006 nan 4.420 nan 0.000 0.261 23 P C -0.624 176.710 177.300 0.056 0.000 1.203 23 P CA 0.057 63.199 63.100 0.070 0.000 0.767 23 P CB 0.277 32.020 31.700 0.071 0.000 0.785 24 D N 1.410 121.850 120.400 0.066 0.000 2.461 24 D HA -0.058 4.628 4.640 0.077 0.000 0.231 24 D C 0.330 176.655 176.300 0.041 0.000 1.208 24 D CA 0.259 54.289 54.000 0.050 0.000 0.879 24 D CB 0.464 41.300 40.800 0.060 0.000 1.220 24 D HN 0.037 nan 8.370 nan 0.000 0.480 25 V N 1.947 121.879 119.914 0.030 0.000 2.555 25 V HA 0.017 4.183 4.120 0.077 0.000 0.286 25 V C 0.852 176.959 176.094 0.022 0.000 1.044 25 V CA -0.495 61.819 62.300 0.024 0.000 1.026 25 V CB 1.001 32.834 31.823 0.018 0.000 0.981 25 V HN 0.331 nan 8.190 nan 0.000 0.480 26 L N 6.439 127.673 121.223 0.019 0.000 2.530 26 L HA 0.231 4.617 4.340 0.077 0.000 0.273 26 L C 0.697 177.573 176.870 0.010 0.000 1.141 26 L CA 0.172 55.019 54.840 0.013 0.000 0.905 26 L CB 0.574 42.638 42.059 0.009 0.000 1.202 26 L HN 0.984 nan 8.230 nan 0.000 0.473 27 T N -0.096 114.462 114.554 0.007 0.000 2.950 27 T HA 0.525 4.921 4.350 0.077 0.000 0.288 27 T C 0.363 175.064 174.700 0.002 0.000 1.035 27 T CA -0.398 61.707 62.100 0.007 0.000 1.028 27 T CB 1.682 70.555 68.868 0.009 0.000 1.109 27 T HN 0.599 nan 8.240 nan 0.000 0.514 28 T N -1.213 113.345 114.554 0.006 0.000 2.689 28 T HA 0.396 4.793 4.350 0.077 0.000 0.308 28 T C 1.807 176.509 174.700 0.004 0.000 1.021 28 T CA -0.038 62.066 62.100 0.006 0.000 0.973 28 T CB -0.275 68.600 68.868 0.013 0.000 1.113 28 T HN 0.901 nan 8.240 nan 0.000 0.522 29 G N -0.914 107.892 108.800 0.010 0.000 2.509 29 G HA2 0.177 4.184 3.960 0.077 0.000 0.218 29 G HA3 0.177 4.184 3.960 0.077 0.000 0.218 29 G C 1.325 176.236 174.900 0.019 0.000 1.124 29 G CA 0.304 45.414 45.100 0.017 0.000 0.776 29 G HN 1.004 nan 8.290 nan 0.000 0.547 30 G N -0.872 107.937 108.800 0.016 0.000 2.939 30 G HA2 0.378 4.384 3.960 0.077 0.000 0.210 30 G HA3 0.378 4.384 3.960 0.077 0.000 0.210 30 G C 1.217 176.124 174.900 0.012 0.000 1.160 30 G CA 0.501 45.610 45.100 0.015 0.000 0.770 30 G HN 1.287 nan 8.290 nan 0.000 0.543 31 G N -0.163 108.644 108.800 0.011 0.000 2.194 31 G HA2 -0.250 3.757 3.960 0.077 0.000 0.236 31 G HA3 -0.250 3.757 3.960 0.077 0.000 0.236 31 G C 0.162 175.068 174.900 0.011 0.000 0.987 31 G CA -0.085 45.021 45.100 0.011 0.000 0.635 31 G HN 0.594 nan 8.290 nan 0.000 0.520 32 N N 2.703 121.410 118.700 0.011 0.000 2.475 32 N HA 0.434 5.221 4.740 0.077 0.000 0.267 32 N C -2.686 172.831 175.510 0.012 0.000 1.169 32 N CA -1.157 51.900 53.050 0.012 0.000 0.947 32 N CB 0.996 39.492 38.487 0.013 0.000 1.061 32 N HN 0.163 nan 8.380 nan 0.000 0.466 33 P HA -0.012 nan 4.420 nan 0.000 0.271 33 P C -0.429 176.878 177.300 0.013 0.000 1.216 33 P CA -0.411 62.697 63.100 0.012 0.000 0.776 33 P CB 0.686 32.393 31.700 0.011 0.000 0.881 34 V N 0.393 120.315 119.914 0.013 0.000 2.439 34 V HA 0.649 4.815 4.120 0.077 0.000 0.282 34 V C 1.167 177.269 176.094 0.012 0.000 1.039 34 V CA -0.003 62.305 62.300 0.015 0.000 0.913 34 V CB 0.882 32.714 31.823 0.015 0.000 0.983 34 V HN 0.663 nan 8.190 nan 0.000 0.460 35 G N 2.802 111.610 108.800 0.012 0.000 2.985 35 G HA2 0.316 4.322 3.960 0.077 0.000 0.209 35 G HA3 0.316 4.322 3.960 0.077 0.000 0.209 35 G C 0.165 175.070 174.900 0.008 0.000 1.165 35 G CA 0.746 45.852 45.100 0.009 0.000 0.776 35 G HN 1.151 nan 8.290 nan 0.000 0.541 36 D N -1.122 119.283 120.400 0.009 0.000 2.550 36 D HA -0.071 4.616 4.640 0.077 0.000 0.135 36 D C -0.123 176.182 176.300 0.009 0.000 1.072 36 D CA -0.479 53.525 54.000 0.006 0.000 1.405 36 D CB -0.542 40.259 40.800 0.002 0.000 1.961 36 D HN -0.042 nan 8.370 nan 0.000 0.712 37 K N 3.616 124.022 120.400 0.009 0.000 2.708 37 K HA 0.271 4.638 4.320 0.077 0.000 0.219 37 K C 0.451 177.057 176.600 0.009 0.000 1.068 37 K CA -0.117 56.179 56.287 0.016 0.000 1.212 37 K CB 0.101 32.608 32.500 0.012 0.000 0.978 37 K HN 0.514 nan 8.250 nan 0.000 0.475 38 L N -0.535 120.689 121.223 0.001 0.000 2.840 38 L HA 0.224 4.610 4.340 0.077 0.000 0.249 38 L C -0.110 176.750 176.870 -0.018 0.000 1.119 38 L CA -0.115 54.719 54.840 -0.009 0.000 0.930 38 L CB 0.447 42.499 42.059 -0.012 0.000 1.295 38 L HN 0.079 nan 8.230 nan 0.000 0.534 39 N N -0.142 118.547 118.700 -0.019 0.000 2.258 39 N HA 0.326 5.112 4.740 0.077 0.000 0.299 39 N C -0.949 174.534 175.510 -0.044 0.000 1.047 39 N CA -0.205 52.824 53.050 -0.034 0.000 0.814 39 N CB 2.311 40.781 38.487 -0.029 0.000 1.413 39 N HN -0.168 nan 8.380 nan 0.000 0.478 40 S N 1.026 116.677 115.700 -0.082 0.000 2.617 40 S HA 0.265 4.781 4.470 0.077 0.000 0.269 40 S C 0.229 174.780 174.600 -0.083 0.000 1.292 40 S CA -0.619 57.512 58.200 -0.116 0.000 1.010 40 S CB 0.912 63.970 63.200 -0.237 0.000 0.944 40 S HN 0.368 nan 8.310 nan 0.000 0.536 41 L N 3.669 124.851 121.223 -0.069 0.000 2.385 41 L HA 0.342 4.728 4.340 0.077 0.000 0.281 41 L C 0.323 177.158 176.870 -0.057 0.000 1.106 41 L CA 0.617 55.431 54.840 -0.043 0.000 0.856 41 L CB -0.465 41.584 42.059 -0.017 0.000 1.186 41 L HN 0.869 nan 8.230 nan 0.000 0.453 42 T N 1.281 115.806 114.554 -0.049 0.000 2.900 42 T HA 0.429 4.825 4.350 0.077 0.000 0.295 42 T C -0.471 174.209 174.700 -0.033 0.000 1.044 42 T CA -0.822 61.249 62.100 -0.049 0.000 0.995 42 T CB 1.529 70.361 68.868 -0.060 0.000 1.072 42 T HN 0.338 nan 8.240 nan 0.000 0.473 43 V N 2.914 122.811 119.914 -0.028 0.000 2.370 43 V HA 0.603 4.769 4.120 0.077 0.000 0.257 43 V C 0.701 176.783 176.094 -0.021 0.000 1.064 43 V CA 1.471 63.760 62.300 -0.020 0.000 0.975 43 V CB -0.755 31.058 31.823 -0.016 0.000 1.067 43 V HN 1.844 nan 8.190 nan 0.000 0.485 44 G N 6.987 115.775 108.800 -0.019 0.000 2.712 44 G HA2 -0.103 3.903 3.960 0.077 0.000 0.686 44 G HA3 -0.103 3.903 3.960 0.077 0.000 0.686 44 G C -1.713 173.174 174.900 -0.023 0.000 1.321 44 G CA -0.206 44.883 45.100 -0.019 0.000 0.813 44 G HN 0.633 nan 8.290 nan 0.000 0.599 45 P HA 0.033 nan 4.420 nan 0.000 0.237 45 P C 0.758 178.041 177.300 -0.027 0.000 1.178 45 P CA 0.842 63.928 63.100 -0.024 0.000 0.766 45 P CB 0.209 31.897 31.700 -0.020 0.000 0.876 46 R N -0.349 120.136 120.500 -0.025 0.000 2.635 46 R HA 0.414 4.801 4.340 0.077 0.000 0.393 46 R C 0.460 176.744 176.300 -0.026 0.000 1.070 46 R CA -0.275 55.809 56.100 -0.026 0.000 1.118 46 R CB 1.203 31.491 30.300 -0.021 0.000 1.341 46 R HN 0.100 nan 8.270 nan 0.000 0.628 47 G N 0.967 109.749 108.800 -0.030 0.000 3.013 47 G HA2 0.576 4.582 3.960 0.077 0.000 0.278 47 G HA3 0.576 4.582 3.960 0.077 0.000 0.278 47 G C -2.707 172.171 174.900 -0.036 0.000 1.353 47 G CA -1.401 43.682 45.100 -0.029 0.000 1.043 47 G HN -0.143 nan 8.290 nan 0.000 0.523 48 P HA 0.249 nan 4.420 nan 0.000 0.270 48 P C -0.355 176.915 177.300 -0.050 0.000 1.223 48 P CA -0.481 62.597 63.100 -0.037 0.000 0.785 48 P CB 0.670 32.356 31.700 -0.024 0.000 0.923 49 L N 2.534 123.718 121.223 -0.066 0.000 2.395 49 L HA 0.288 4.674 4.340 0.077 0.000 0.269 49 L C -0.890 175.950 176.870 -0.049 0.000 1.133 49 L CA 0.085 54.869 54.840 -0.093 0.000 0.812 49 L CB -0.016 41.950 42.059 -0.155 0.000 1.125 49 L HN 0.173 nan 8.230 nan 0.000 0.452 50 L N 5.394 126.594 121.223 -0.039 0.000 2.307 50 L HA 0.309 4.695 4.340 0.077 0.000 0.284 50 L C 1.198 178.085 176.870 0.028 0.000 1.023 50 L CA -0.898 53.939 54.840 -0.004 0.000 0.810 50 L CB 1.633 43.691 42.059 -0.003 0.000 1.231 50 L HN 0.517 nan 8.230 nan 0.000 0.423 51 V N 1.864 121.801 119.914 0.038 0.000 2.370 51 V HA -0.336 3.830 4.120 0.077 0.000 0.252 51 V C 2.335 178.467 176.094 0.063 0.000 1.068 51 V CA 2.039 64.375 62.300 0.060 0.000 1.061 51 V CB -0.599 31.249 31.823 0.042 0.000 0.656 51 V HN 0.942 nan 8.190 nan 0.000 0.455 52 Q N -0.272 119.554 119.800 0.043 0.000 2.308 52 Q HA -0.229 4.157 4.340 0.077 0.000 0.209 52 Q C 1.081 177.113 176.000 0.053 0.000 0.985 52 Q CA 1.147 56.974 55.803 0.039 0.000 0.881 52 Q CB -0.146 28.607 28.738 0.024 0.000 0.917 52 Q HN 0.611 nan 8.270 nan 0.000 0.443 53 D N 0.336 120.780 120.400 0.073 0.000 2.545 53 D HA -0.026 4.661 4.640 0.077 0.000 0.227 53 D C 1.036 177.426 176.300 0.150 0.000 1.150 53 D CA -0.037 54.024 54.000 0.102 0.000 1.046 53 D CB 0.674 41.533 40.800 0.098 0.000 1.098 53 D HN 0.172 nan 8.370 nan 0.000 0.502 54 V N 1.291 121.262 119.914 0.094 0.000 2.970 54 V HA -0.101 4.066 4.120 0.077 0.000 0.260 54 V C 2.113 178.247 176.094 0.067 0.000 1.100 54 V CA 0.371 62.715 62.300 0.073 0.000 1.122 54 V CB -0.355 31.495 31.823 0.044 0.000 0.721 54 V HN 0.247 nan 8.190 nan 0.000 0.483 55 V N 0.140 120.106 119.914 0.086 0.000 2.307 55 V HA -0.156 4.010 4.120 0.077 0.000 0.245 55 V C 2.244 178.399 176.094 0.101 0.000 1.045 55 V CA 2.548 64.893 62.300 0.074 0.000 1.024 55 V CB -0.641 31.225 31.823 0.072 0.000 0.651 55 V HN 0.626 nan 8.190 nan 0.000 0.449 56 F N 1.682 121.632 119.950 0.000 0.000 2.026 56 F HA -0.236 4.337 4.527 0.077 0.000 0.296 56 F C 2.496 178.302 175.800 0.011 0.000 1.133 56 F CA 2.578 60.577 58.000 -0.002 0.000 1.188 56 F CB -1.073 37.924 39.000 -0.004 0.000 0.968 56 F HN 0.147 nan 8.300 nan 0.000 0.476 57 T N -0.200 114.234 114.554 -0.200 0.000 2.759 57 T HA -0.247 4.150 4.350 0.077 0.000 0.269 57 T C 1.467 176.052 174.700 -0.190 0.000 1.042 57 T CA 1.693 63.607 62.100 -0.311 0.000 1.140 57 T CB -0.656 68.173 68.868 -0.065 0.000 0.864 57 T HN 0.487 nan 8.240 nan 0.000 0.455 58 D N 0.914 121.264 120.400 -0.083 0.000 2.097 58 D HA -0.141 4.545 4.640 0.077 0.000 0.195 58 D C 2.151 178.427 176.300 -0.041 0.000 0.989 58 D CA 1.438 55.416 54.000 -0.038 0.000 0.827 58 D CB -0.129 40.670 40.800 -0.003 0.000 0.966 58 D HN 0.530 nan 8.370 nan 0.000 0.456 59 E N -1.153 119.004 120.200 -0.072 0.000 2.028 59 E HA -0.202 4.194 4.350 0.077 0.000 0.191 59 E C 2.023 178.577 176.600 -0.077 0.000 0.988 59 E CA 0.756 57.122 56.400 -0.057 0.000 0.799 59 E CB -0.168 29.500 29.700 -0.054 0.000 0.755 59 E HN 0.175 nan 8.360 nan 0.000 0.447 60 M N 1.346 120.781 119.600 -0.274 0.000 2.088 60 M HA -0.186 4.340 4.480 0.077 0.000 0.256 60 M C 2.157 178.405 176.300 -0.087 0.000 1.071 60 M CA 2.148 57.270 55.300 -0.298 0.000 1.097 60 M CB -0.950 31.128 32.600 -0.870 0.000 1.315 60 M HN 0.229 nan 8.290 nan 0.000 0.406 61 A N -1.461 121.280 122.820 -0.131 0.000 1.986 61 A HA -0.255 4.111 4.320 0.077 0.000 0.220 61 A C 2.291 179.866 177.584 -0.015 0.000 1.171 61 A CA 2.115 54.113 52.037 -0.065 0.000 0.640 61 A CB -1.209 17.747 19.000 -0.074 0.000 0.811 61 A HN 0.750 nan 8.150 nan 0.000 0.451 62 H N -1.780 117.272 119.070 -0.030 0.000 2.333 62 H HA -0.109 4.493 4.556 0.077 0.000 0.302 62 H C 1.903 177.239 175.328 0.015 0.000 1.075 62 H CA 1.833 57.872 56.048 -0.014 0.000 1.348 62 H CB -0.492 29.263 29.762 -0.012 0.000 1.393 62 H HN 0.490 nan 8.280 nan 0.000 0.509 63 F N 2.430 122.426 119.950 0.077 0.000 2.091 63 F HA -0.244 4.329 4.527 0.077 0.000 0.299 63 F C 1.977 177.759 175.800 -0.030 0.000 1.103 63 F CA 1.989 59.999 58.000 0.016 0.000 1.228 63 F CB -0.442 38.544 39.000 -0.023 0.000 0.984 63 F HN 0.107 nan 8.300 nan 0.000 0.477 64 D N 0.139 120.505 120.400 -0.057 0.000 2.311 64 D HA -0.158 4.528 4.640 0.077 0.000 0.212 64 D C 1.621 177.796 176.300 -0.209 0.000 0.972 64 D CA 1.156 55.052 54.000 -0.174 0.000 0.887 64 D CB -0.280 40.486 40.800 -0.056 0.000 0.915 64 D HN 0.478 nan 8.370 nan 0.000 0.497 65 R N -0.052 120.327 120.500 -0.202 0.000 2.577 65 R HA 0.197 4.583 4.340 0.077 0.000 0.344 65 R C 1.307 177.473 176.300 -0.223 0.000 1.037 65 R CA -0.161 55.813 56.100 -0.210 0.000 1.102 65 R CB 0.535 30.698 30.300 -0.229 0.000 1.313 65 R HN 0.105 nan 8.270 nan 0.000 0.561 66 E N 1.103 121.167 120.200 -0.226 0.000 2.110 66 E HA -0.080 4.316 4.350 0.077 0.000 0.193 66 E C 0.246 176.716 176.600 -0.218 0.000 0.988 66 E CA 0.972 57.246 56.400 -0.210 0.000 0.804 66 E CB 0.293 29.865 29.700 -0.214 0.000 0.745 66 E HN 0.107 nan 8.360 nan 0.000 0.458 67 R N 1.221 121.619 120.500 -0.169 0.000 2.357 67 R HA 0.309 4.695 4.340 0.077 0.000 0.296 67 R C 0.412 176.707 176.300 -0.008 0.000 1.052 67 R CA -0.180 55.877 56.100 -0.071 0.000 0.988 67 R CB 0.616 30.869 30.300 -0.078 0.000 1.025 67 R HN 0.183 nan 8.270 nan 0.000 0.469 68 I N -0.732 119.889 120.570 0.085 0.000 2.863 68 I HA 0.581 4.797 4.170 0.077 0.000 0.311 68 I C -2.214 173.920 176.117 0.028 0.000 1.026 68 I CA -3.043 58.291 61.300 0.057 0.000 1.077 68 I CB 1.635 39.709 38.000 0.123 0.000 1.262 68 I HN 0.242 nan 8.210 nan 0.000 0.461 69 P HA 0.093 nan 4.420 nan 0.000 0.267 69 P C -0.869 176.442 177.300 0.019 0.000 1.205 69 P CA -0.084 63.011 63.100 -0.008 0.000 0.765 69 P CB 0.405 32.083 31.700 -0.036 0.000 0.828 70 E N 3.093 123.317 120.200 0.040 0.000 2.409 70 E HA 0.106 4.502 4.350 0.077 0.000 0.257 70 E C -0.452 176.173 176.600 0.042 0.000 1.150 70 E CA -0.718 55.714 56.400 0.053 0.000 0.942 70 E CB 0.591 30.326 29.700 0.058 0.000 0.979 70 E HN 0.277 nan 8.360 nan 0.000 0.447 71 R N 1.072 121.604 120.500 0.053 0.000 2.522 71 R HA -0.029 4.357 4.340 0.077 0.000 0.284 71 R C 1.051 177.374 176.300 0.039 0.000 1.032 71 R CA 0.004 56.135 56.100 0.052 0.000 1.049 71 R CB 0.791 31.148 30.300 0.095 0.000 0.956 71 R HN 0.564 nan 8.270 nan 0.000 0.422 72 V N 4.401 124.322 119.914 0.012 0.000 2.568 72 V HA -0.129 4.037 4.120 0.077 0.000 0.253 72 V C 0.524 176.614 176.094 -0.007 0.000 1.072 72 V CA 1.790 64.085 62.300 -0.007 0.000 1.084 72 V CB 0.114 31.919 31.823 -0.030 0.000 0.676 72 V HN 0.545 nan 8.190 nan 0.000 0.469 73 V N -4.366 115.579 119.914 0.052 0.000 3.087 73 V HA 0.570 4.736 4.120 0.077 0.000 0.306 73 V C 0.059 176.281 176.094 0.213 0.000 1.187 73 V CA -0.680 61.665 62.300 0.074 0.000 0.999 73 V CB 1.547 33.464 31.823 0.157 0.000 1.049 73 V HN 0.437 nan 8.190 nan 0.000 0.431 74 H N 0.996 120.123 119.070 0.095 0.000 2.862 74 H HA -0.220 4.382 4.556 0.076 0.000 0.290 74 H C 1.519 176.903 175.328 0.094 0.000 1.211 74 H CA 0.904 57.019 56.048 0.112 0.000 1.140 74 H CB -1.232 28.610 29.762 0.133 0.000 1.341 74 H HN 1.281 nan 8.280 nan 0.000 0.392 75 A N 0.553 123.459 122.820 0.144 0.000 1.933 75 A HA -0.117 4.249 4.320 0.077 0.000 0.218 75 A C 1.569 179.237 177.584 0.140 0.000 1.175 75 A CA 1.599 53.709 52.037 0.121 0.000 0.628 75 A CB -0.003 19.041 19.000 0.074 0.000 0.814 75 A HN 0.251 nan 8.150 nan 0.000 0.444 76 K N 0.189 120.671 120.400 0.137 0.000 2.285 76 K HA 0.504 4.870 4.320 0.077 0.000 0.286 76 K C -0.029 176.688 176.600 0.195 0.000 1.072 76 K CA 0.694 57.073 56.287 0.154 0.000 0.913 76 K CB 0.375 32.949 32.500 0.123 0.000 1.067 76 K HN 0.356 nan 8.250 nan 0.000 0.479 77 G N 1.347 110.283 108.800 0.226 0.000 2.600 77 G HA2 0.725 4.731 3.960 0.077 0.000 0.293 77 G HA3 0.725 4.731 3.960 0.077 0.000 0.293 77 G C -1.778 173.303 174.900 0.302 0.000 1.408 77 G CA -0.459 44.781 45.100 0.232 0.000 0.782 77 G HN 0.712 nan 8.290 nan 0.000 0.482 78 A N -1.339 121.632 122.820 0.252 0.000 2.435 78 A HA 0.987 5.354 4.320 0.077 0.000 0.304 78 A C 0.039 177.719 177.584 0.159 0.000 1.064 78 A CA 0.025 52.256 52.037 0.323 0.000 0.727 78 A CB 1.865 21.082 19.000 0.361 0.000 1.284 78 A HN 2.007 nan 8.150 nan 0.000 0.415 79 G N -0.875 108.005 108.800 0.132 0.000 2.630 79 G HA2 0.923 4.929 3.960 0.077 0.000 0.296 79 G HA3 0.923 4.929 3.960 0.077 0.000 0.296 79 G C -0.690 174.111 174.900 -0.164 0.000 1.285 79 G CA -0.172 44.859 45.100 -0.115 0.000 0.958 79 G HN 2.077 nan 8.290 nan 0.000 0.479 80 A N -0.569 121.997 122.820 -0.423 0.000 2.599 80 A HA 0.729 5.095 4.320 0.077 0.000 0.294 80 A C -1.733 175.508 177.584 -0.572 0.000 1.055 80 A CA -0.720 51.079 52.037 -0.397 0.000 0.683 80 A CB 0.745 19.719 19.000 -0.044 0.000 1.278 80 A HN 0.645 nan 8.150 nan 0.000 0.412 81 F N 0.449 120.419 119.950 0.033 0.000 2.509 81 F HA 0.911 5.484 4.527 0.077 0.000 0.334 81 F C 1.192 176.993 175.800 0.002 0.000 1.060 81 F CA 0.568 58.584 58.000 0.026 0.000 0.997 81 F CB 2.180 41.200 39.000 0.032 0.000 1.271 81 F HN 1.141 nan 8.300 nan 0.000 0.488 82 G N -0.340 108.594 108.800 0.223 0.000 2.539 82 G HA2 0.428 4.434 3.960 0.077 0.000 0.138 82 G HA3 0.428 4.434 3.960 0.077 0.000 0.138 82 G C -2.053 172.963 174.900 0.194 0.000 1.148 82 G CA -0.198 44.951 45.100 0.083 0.000 1.057 82 G HN 0.790 nan 8.290 nan 0.000 0.511 83 Y N -1.634 118.746 120.300 0.132 0.000 2.705 83 Y HA 0.845 5.441 4.550 0.077 0.000 0.332 83 Y C -1.757 174.285 175.900 0.238 0.000 1.221 83 Y CA -2.556 55.643 58.100 0.165 0.000 1.059 83 Y CB 1.547 40.079 38.460 0.120 0.000 1.298 83 Y HN 0.938 nan 8.280 nan 0.000 0.459 84 F N 1.521 121.730 119.950 0.432 0.000 2.536 84 F HA 0.621 5.194 4.527 0.077 0.000 0.322 84 F C -1.071 174.951 175.800 0.370 0.000 1.144 84 F CA -0.745 57.471 58.000 0.360 0.000 0.924 84 F CB 1.815 41.030 39.000 0.359 0.000 1.181 84 F HN 0.770 nan 8.300 nan 0.000 0.438 85 E N 4.791 124.784 120.200 -0.346 0.000 2.183 85 E HA 0.546 4.942 4.350 0.077 0.000 0.271 85 E C -1.430 174.819 176.600 -0.585 0.000 0.919 85 E CA -0.978 55.210 56.400 -0.354 0.000 0.781 85 E CB 1.817 31.502 29.700 -0.025 0.000 1.140 85 E HN 0.551 nan 8.360 nan 0.000 0.402 86 V N 4.817 124.510 119.914 -0.370 0.000 2.370 86 V HA 0.036 4.202 4.120 0.077 0.000 0.257 86 V C 1.300 177.383 176.094 -0.017 0.000 1.064 86 V CA 0.466 62.671 62.300 -0.159 0.000 0.975 86 V CB 0.213 32.034 31.823 -0.003 0.000 1.067 86 V HN 0.928 nan 8.190 nan 0.000 0.485 87 T N 0.510 115.103 114.554 0.065 0.000 3.065 87 T HA 0.149 4.545 4.350 0.077 0.000 0.252 87 T C 0.558 175.327 174.700 0.116 0.000 1.099 87 T CA 0.526 62.711 62.100 0.141 0.000 1.063 87 T CB 0.031 69.056 68.868 0.262 0.000 0.948 87 T HN 0.657 nan 8.240 nan 0.000 0.506 88 H N -0.371 118.717 119.070 0.031 0.000 2.959 88 H HA 0.684 5.286 4.556 0.078 0.000 0.296 88 H C -1.745 173.620 175.328 0.062 0.000 1.421 88 H CA -1.248 54.825 56.048 0.042 0.000 1.206 88 H CB 1.243 31.026 29.762 0.035 0.000 1.891 88 H HN 0.128 nan 8.280 nan 0.000 0.573 89 D N 0.574 121.085 120.400 0.185 0.000 2.414 89 D HA 0.290 4.976 4.640 0.077 0.000 0.232 89 D C 0.466 176.839 176.300 0.122 0.000 1.070 89 D CA -0.302 53.775 54.000 0.127 0.000 0.839 89 D CB 0.574 41.421 40.800 0.080 0.000 1.079 89 D HN 0.555 nan 8.370 nan 0.000 0.521 90 I N 0.681 121.304 120.570 0.089 0.000 4.154 90 I HA 0.147 4.364 4.170 0.077 0.000 0.334 90 I C 1.794 177.955 176.117 0.074 0.000 1.371 90 I CA -0.266 61.091 61.300 0.095 0.000 1.110 90 I CB 0.109 38.068 38.000 -0.068 0.000 1.085 90 I HN 0.318 nan 8.210 nan 0.000 0.398 91 T N 1.271 115.861 114.554 0.059 0.000 2.836 91 T HA -0.280 4.116 4.350 0.077 0.000 0.268 91 T C 1.838 176.532 174.700 -0.010 0.000 1.080 91 T CA 2.104 64.237 62.100 0.056 0.000 1.128 91 T CB -0.800 68.105 68.868 0.062 0.000 0.839 91 T HN 0.738 nan 8.240 nan 0.000 0.507 92 R N -0.926 119.510 120.500 -0.106 0.000 2.339 92 R HA 0.142 4.528 4.340 0.077 0.000 0.199 92 R C 1.209 177.295 176.300 -0.355 0.000 1.018 92 R CA 0.777 56.724 56.100 -0.256 0.000 1.036 92 R CB -0.453 29.622 30.300 -0.376 0.000 0.899 92 R HN 0.482 nan 8.270 nan 0.000 0.473 93 Y N -0.623 119.668 120.300 -0.014 0.000 2.817 93 Y HA 0.304 4.901 4.550 0.078 0.000 0.257 93 Y C 0.757 176.644 175.900 -0.021 0.000 1.055 93 Y CA 0.033 58.121 58.100 -0.021 0.000 1.319 93 Y CB 0.396 38.834 38.460 -0.036 0.000 1.481 93 Y HN 0.034 nan 8.280 nan 0.000 0.471 94 S N 0.692 116.484 115.700 0.152 0.000 2.500 94 S HA 0.347 4.864 4.470 0.077 0.000 0.301 94 S C -0.022 174.660 174.600 0.135 0.000 1.092 94 S CA -0.797 57.471 58.200 0.113 0.000 1.030 94 S CB 1.017 64.284 63.200 0.111 0.000 1.031 94 S HN 0.383 nan 8.310 nan 0.000 0.483 95 K N 2.859 123.315 120.400 0.093 0.000 2.446 95 K HA 0.498 4.865 4.320 0.077 0.000 0.203 95 K C 0.445 177.076 176.600 0.052 0.000 1.027 95 K CA -0.207 56.123 56.287 0.073 0.000 1.166 95 K CB 0.129 32.646 32.500 0.028 0.000 0.869 95 K HN 0.492 nan 8.250 nan 0.000 0.504 96 A N 2.232 125.099 122.820 0.079 0.000 2.545 96 A HA 0.028 4.394 4.320 0.077 0.000 0.253 96 A C 0.549 178.033 177.584 -0.167 0.000 1.074 96 A CA -0.224 51.732 52.037 -0.134 0.000 0.760 96 A CB 0.162 18.939 19.000 -0.372 0.000 1.005 96 A HN 0.431 nan 8.150 nan 0.000 0.506 97 K N 2.279 122.577 120.400 -0.169 0.000 2.442 97 K HA -0.119 4.247 4.320 0.077 0.000 0.200 97 K C 1.281 177.760 176.600 -0.203 0.000 1.045 97 K CA 1.129 57.334 56.287 -0.136 0.000 0.937 97 K CB -0.229 32.207 32.500 -0.106 0.000 0.757 97 K HN 0.540 nan 8.250 nan 0.000 0.474 98 V N 0.504 120.178 119.914 -0.399 0.000 3.510 98 V HA -0.083 4.083 4.120 0.077 0.000 0.270 98 V C 0.300 176.180 176.094 -0.356 0.000 1.201 98 V CA 1.118 63.157 62.300 -0.434 0.000 1.166 98 V CB -0.297 31.086 31.823 -0.733 0.000 0.825 98 V HN 0.170 nan 8.190 nan 0.000 0.484 99 F N -1.125 118.849 119.950 0.040 0.000 2.746 99 F HA 0.374 4.947 4.527 0.078 0.000 0.320 99 F C 1.716 177.514 175.800 -0.004 0.000 1.097 99 F CA -0.911 57.134 58.000 0.076 0.000 1.195 99 F CB -0.254 38.795 39.000 0.082 0.000 1.056 99 F HN 0.079 nan 8.300 nan 0.000 0.562 100 E N 0.979 121.204 120.200 0.041 0.000 2.164 100 E HA -0.255 4.142 4.350 0.077 0.000 0.233 100 E C -0.081 176.549 176.600 0.050 0.000 1.073 100 E CA 2.418 58.810 56.400 -0.012 0.000 0.941 100 E CB -0.517 29.093 29.700 -0.150 0.000 0.820 100 E HN 0.600 nan 8.360 nan 0.000 0.486 101 H N -2.577 116.544 119.070 0.085 0.000 2.771 101 H HA 0.436 5.038 4.556 0.077 0.000 0.361 101 H C -0.532 174.828 175.328 0.054 0.000 1.108 101 H CA -0.838 55.246 56.048 0.060 0.000 1.201 101 H CB 0.396 30.176 29.762 0.030 0.000 1.681 101 H HN -0.075 nan 8.280 nan 0.000 0.534 102 I N 3.029 123.705 120.570 0.176 0.000 2.919 102 I HA 0.070 4.286 4.170 0.077 0.000 0.299 102 I C 1.294 177.483 176.117 0.121 0.000 1.221 102 I CA 1.959 63.321 61.300 0.104 0.000 1.424 102 I CB -0.164 37.864 38.000 0.047 0.000 1.358 102 I HN 1.161 nan 8.210 nan 0.000 0.551 103 G N 4.951 113.789 108.800 0.064 0.000 2.339 103 G HA2 -0.236 3.770 3.960 0.077 0.000 0.209 103 G HA3 -0.236 3.770 3.960 0.077 0.000 0.209 103 G C 0.446 175.373 174.900 0.045 0.000 1.015 103 G CA -0.277 44.856 45.100 0.054 0.000 0.635 103 G HN 0.583 nan 8.290 nan 0.000 0.499 104 K N 1.299 121.739 120.400 0.067 0.000 2.484 104 K HA 0.365 4.731 4.320 0.077 0.000 0.280 104 K C 0.430 176.994 176.600 -0.060 0.000 1.013 104 K CA 0.073 56.336 56.287 -0.041 0.000 1.029 104 K CB 0.199 32.442 32.500 -0.429 0.000 0.902 104 K HN 0.315 nan 8.250 nan 0.000 0.481 105 R N 1.611 122.094 120.500 -0.029 0.000 2.428 105 R HA 0.290 4.676 4.340 0.077 0.000 0.294 105 R C -1.029 175.332 176.300 0.102 0.000 1.000 105 R CA -0.202 55.893 56.100 -0.008 0.000 0.960 105 R CB 1.768 32.007 30.300 -0.102 0.000 1.076 105 R HN 0.523 nan 8.270 nan 0.000 0.475 106 T N 5.353 120.063 114.554 0.260 0.000 2.906 106 T HA 0.304 4.700 4.350 0.077 0.000 0.302 106 T C -2.624 172.292 174.700 0.361 0.000 1.002 106 T CA -1.498 60.795 62.100 0.322 0.000 0.988 106 T CB 1.587 70.741 68.868 0.475 0.000 0.972 106 T HN 0.424 nan 8.240 nan 0.000 0.447 107 P HA 0.170 nan 4.420 nan 0.000 0.261 107 P C -0.372 177.181 177.300 0.421 0.000 1.183 107 P CA -0.108 63.193 63.100 0.335 0.000 0.761 107 P CB 0.336 32.192 31.700 0.260 0.000 0.785 108 I N -0.001 120.755 120.570 0.310 0.000 3.002 108 I HA 0.910 5.127 4.170 0.077 0.000 0.310 108 I C -1.285 174.973 176.117 0.236 0.000 1.087 108 I CA -1.632 59.724 61.300 0.094 0.000 1.017 108 I CB 2.603 40.452 38.000 -0.251 0.000 1.226 108 I HN 0.289 nan 8.210 nan 0.000 0.443 109 A N 3.291 126.163 122.820 0.085 0.000 2.449 109 A HA 0.852 5.218 4.320 0.077 0.000 0.302 109 A C -1.249 176.289 177.584 -0.077 0.000 1.048 109 A CA -0.581 51.556 52.037 0.167 0.000 0.708 109 A CB 1.852 21.111 19.000 0.431 0.000 1.274 109 A HN 0.607 nan 8.150 nan 0.000 0.410 110 V N 1.323 121.099 119.914 -0.231 0.000 2.841 110 V HA 0.725 4.891 4.120 0.077 0.000 0.310 110 V C -0.198 175.605 176.094 -0.484 0.000 1.090 110 V CA -0.696 61.362 62.300 -0.404 0.000 0.930 110 V CB 2.076 33.572 31.823 -0.544 0.000 1.014 110 V HN 1.003 nan 8.190 nan 0.000 0.425 111 R N 2.452 122.570 120.500 -0.637 0.000 2.502 111 R HA 0.657 5.044 4.340 0.077 0.000 0.300 111 R C -1.972 173.886 176.300 -0.737 0.000 0.984 111 R CA -0.395 55.397 56.100 -0.514 0.000 0.882 111 R CB 1.276 31.482 30.300 -0.156 0.000 1.180 111 R HN 0.517 nan 8.270 nan 0.000 0.444 112 F N 1.876 121.559 119.950 -0.445 0.000 2.432 112 F HA 0.627 5.200 4.527 0.076 0.000 0.329 112 F C 0.370 175.985 175.800 -0.308 0.000 1.076 112 F CA -0.034 57.602 58.000 -0.607 0.000 1.018 112 F CB 2.185 40.317 39.000 -1.446 0.000 1.201 112 F HN 0.715 nan 8.300 nan 0.000 0.489 113 S N -1.320 114.446 115.700 0.110 0.000 2.627 113 S HA 0.560 5.076 4.470 0.077 0.000 0.268 113 S C -0.602 174.189 174.600 0.319 0.000 1.130 113 S CA -0.663 57.680 58.200 0.238 0.000 0.819 113 S CB 1.053 64.398 63.200 0.241 0.000 1.100 113 S HN 0.740 nan 8.310 nan 0.000 0.465 114 T N -1.200 113.507 114.554 0.255 0.000 3.057 114 T HA 0.751 5.148 4.350 0.077 0.000 0.312 114 T C 0.882 175.608 174.700 0.044 0.000 1.227 114 T CA 0.289 62.497 62.100 0.180 0.000 0.929 114 T CB -0.093 68.850 68.868 0.124 0.000 1.986 114 T HN 0.895 nan 8.240 nan 0.000 0.579 115 V N -0.470 119.402 119.914 -0.070 0.000 3.442 115 V HA 0.385 4.551 4.120 0.077 0.000 0.205 115 V C 2.764 178.749 176.094 -0.182 0.000 1.320 115 V CA 0.461 62.591 62.300 -0.282 0.000 1.306 115 V CB -0.924 30.763 31.823 -0.226 0.000 1.267 115 V HN 0.962 nan 8.190 nan 0.000 0.538 116 A N 0.948 123.683 122.820 -0.140 0.000 1.832 116 A HA 0.208 4.574 4.320 0.077 0.000 0.214 116 A C 1.689 179.208 177.584 -0.109 0.000 1.200 116 A CA 1.364 53.304 52.037 -0.160 0.000 0.610 116 A CB -1.450 17.445 19.000 -0.174 0.000 0.842 116 A HN 0.739 nan 8.150 nan 0.000 0.444 117 G N 0.337 109.098 108.800 -0.065 0.000 2.349 117 G HA2 0.300 4.306 3.960 0.077 0.000 0.232 117 G HA3 0.300 4.306 3.960 0.077 0.000 0.232 117 G C -0.233 174.657 174.900 -0.017 0.000 1.240 117 G CA 0.066 45.143 45.100 -0.037 0.000 0.870 117 G HN 0.532 nan 8.290 nan 0.000 0.528 118 E N 0.913 121.104 120.200 -0.015 0.000 2.351 118 E HA 0.321 4.717 4.350 0.077 0.000 0.255 118 E C 1.754 178.375 176.600 0.035 0.000 1.188 118 E CA -0.173 56.231 56.400 0.008 0.000 0.940 118 E CB 0.491 30.193 29.700 0.004 0.000 1.094 118 E HN 0.294 nan 8.360 nan 0.000 0.474 119 S N 0.133 115.864 115.700 0.051 0.000 2.408 119 S HA -0.231 4.285 4.470 0.077 0.000 0.241 119 S C 1.569 176.205 174.600 0.059 0.000 1.080 119 S CA 1.842 60.085 58.200 0.071 0.000 1.109 119 S CB -0.533 62.713 63.200 0.077 0.000 0.966 119 S HN 0.690 nan 8.310 nan 0.000 0.449 120 G N 0.770 109.595 108.800 0.042 0.000 3.314 120 G HA2 0.292 4.299 3.960 0.077 0.000 0.238 120 G HA3 0.292 4.299 3.960 0.077 0.000 0.238 120 G C 0.342 175.261 174.900 0.032 0.000 1.184 120 G CA 0.325 45.445 45.100 0.034 0.000 0.806 120 G HN 0.597 nan 8.290 nan 0.000 0.536 121 S N -0.301 115.420 115.700 0.035 0.000 2.661 121 S HA 0.720 5.237 4.470 0.077 0.000 0.265 121 S C 0.382 175.007 174.600 0.042 0.000 1.225 121 S CA -0.073 58.146 58.200 0.031 0.000 0.986 121 S CB 1.616 64.829 63.200 0.022 0.000 1.008 121 S HN 0.574 nan 8.310 nan 0.000 0.565 122 A N 0.414 123.258 122.820 0.040 0.000 2.310 122 A HA 0.433 4.799 4.320 0.077 0.000 0.299 122 A C 0.682 178.300 177.584 0.057 0.000 1.147 122 A CA -0.692 51.371 52.037 0.043 0.000 0.818 122 A CB 0.038 19.055 19.000 0.030 0.000 1.096 122 A HN 0.870 nan 8.150 nan 0.000 0.495 123 D N 1.137 121.580 120.400 0.072 0.000 2.084 123 D HA -0.100 4.586 4.640 0.077 0.000 0.196 123 D C 1.358 177.698 176.300 0.066 0.000 0.985 123 D CA 2.262 56.319 54.000 0.096 0.000 0.826 123 D CB -0.545 40.323 40.800 0.113 0.000 0.978 123 D HN 0.689 nan 8.370 nan 0.000 0.456 124 T N 0.435 115.003 114.554 0.024 0.000 4.612 124 T HA 0.270 4.666 4.350 0.077 0.000 0.226 124 T C 0.508 175.203 174.700 -0.010 0.000 0.789 124 T CA -0.479 61.605 62.100 -0.027 0.000 0.896 124 T CB -1.259 67.527 68.868 -0.136 0.000 1.419 124 T HN -0.034 nan 8.240 nan 0.000 0.898 125 V N -1.880 118.049 119.914 0.025 0.000 2.960 125 V HA 0.622 4.788 4.120 0.077 0.000 0.315 125 V C 0.157 176.274 176.094 0.038 0.000 1.087 125 V CA -1.965 60.352 62.300 0.030 0.000 0.982 125 V CB 1.858 33.702 31.823 0.035 0.000 1.039 125 V HN 0.401 nan 8.190 nan 0.000 0.437 126 R N 1.470 121.987 120.500 0.027 0.000 2.370 126 R HA 0.503 4.889 4.340 0.077 0.000 0.309 126 R C -1.177 175.139 176.300 0.027 0.000 1.059 126 R CA 0.417 56.521 56.100 0.006 0.000 0.981 126 R CB -0.048 30.213 30.300 -0.066 0.000 0.972 126 R HN 1.007 nan 8.270 nan 0.000 0.437 127 D N 3.548 123.995 120.400 0.077 0.000 2.766 127 D HA 0.221 4.907 4.640 0.077 0.000 0.244 127 D C -2.811 173.612 176.300 0.204 0.000 1.198 127 D CA -0.991 53.087 54.000 0.129 0.000 0.739 127 D CB 1.780 42.638 40.800 0.096 0.000 1.379 127 D HN 0.191 nan 8.370 nan 0.000 0.437 128 P HA 0.331 nan 4.420 nan 0.000 0.271 128 P C -0.726 176.762 177.300 0.312 0.000 1.244 128 P CA -0.400 62.894 63.100 0.323 0.000 0.793 128 P CB 0.519 32.467 31.700 0.413 0.000 0.984 129 R N 0.467 121.171 120.500 0.340 0.000 2.494 129 R HA 0.531 4.917 4.340 0.077 0.000 0.305 129 R C 0.159 176.678 176.300 0.364 0.000 0.959 129 R CA -0.640 55.671 56.100 0.352 0.000 0.864 129 R CB 1.680 32.188 30.300 0.347 0.000 1.159 129 R HN 0.622 nan 8.270 nan 0.000 0.446 130 G N 1.595 110.608 108.800 0.355 0.000 2.390 130 G HA2 0.376 4.382 3.960 0.077 0.000 0.270 130 G HA3 0.376 4.382 3.960 0.077 0.000 0.270 130 G C -1.017 173.918 174.900 0.059 0.000 1.211 130 G CA -0.026 45.165 45.100 0.152 0.000 0.842 130 G HN 0.389 nan 8.290 nan 0.000 0.519 131 F N 2.791 122.617 119.950 -0.205 0.000 2.769 131 F HA 0.585 5.158 4.527 0.077 0.000 0.358 131 F C 0.252 175.749 175.800 -0.506 0.000 1.285 131 F CA -1.766 56.023 58.000 -0.351 0.000 1.199 131 F CB 0.807 39.727 39.000 -0.133 0.000 1.558 131 F HN 0.636 nan 8.300 nan 0.000 0.583 132 A N 3.397 125.906 122.820 -0.518 0.000 2.289 132 A HA 0.733 5.099 4.320 0.077 0.000 0.298 132 A C -1.064 175.967 177.584 -0.921 0.000 1.208 132 A CA -0.410 51.062 52.037 -0.942 0.000 0.845 132 A CB 0.712 18.626 19.000 -1.811 0.000 1.125 132 A HN 0.306 nan 8.150 nan 0.000 0.517 133 V N 3.411 122.877 119.914 -0.747 0.000 2.487 133 V HA 0.386 4.552 4.120 0.077 0.000 0.298 133 V C 0.100 175.820 176.094 -0.625 0.000 1.028 133 V CA -0.646 61.220 62.300 -0.723 0.000 0.860 133 V CB 1.687 32.891 31.823 -1.031 0.000 0.991 133 V HN 0.895 nan 8.190 nan 0.000 0.427 134 K N 5.110 125.250 120.400 -0.434 0.000 2.404 134 K HA 0.484 4.851 4.320 0.077 0.000 0.257 134 K C -1.332 174.855 176.600 -0.688 0.000 1.026 134 K CA -0.473 55.551 56.287 -0.439 0.000 0.951 134 K CB 0.481 32.756 32.500 -0.376 0.000 1.203 134 K HN 0.456 nan 8.250 nan 0.000 0.446 135 F N 3.791 123.471 119.950 -0.450 0.000 2.445 135 F HA 0.188 4.761 4.527 0.076 0.000 0.359 135 F C -0.154 175.489 175.800 -0.261 0.000 1.101 135 F CA -0.451 57.379 58.000 -0.284 0.000 1.177 135 F CB 0.380 39.264 39.000 -0.193 0.000 1.110 135 F HN 0.389 nan 8.300 nan 0.000 0.522 136 Y N 1.930 122.302 120.300 0.119 0.000 2.691 136 Y HA 0.274 4.870 4.550 0.077 0.000 0.338 136 Y C 0.915 176.797 175.900 -0.031 0.000 1.148 136 Y CA -0.843 57.275 58.100 0.029 0.000 1.430 136 Y CB -0.055 38.401 38.460 -0.008 0.000 1.303 136 Y HN 0.598 nan 8.280 nan 0.000 0.499 137 T N -2.326 112.282 114.554 0.089 0.000 2.923 137 T HA 0.300 4.696 4.350 0.077 0.000 0.281 137 T C 0.709 175.390 174.700 -0.032 0.000 0.995 137 T CA -0.849 61.259 62.100 0.014 0.000 0.985 137 T CB 1.205 70.056 68.868 -0.028 0.000 1.114 137 T HN 0.475 nan 8.240 nan 0.000 0.548 138 E N -0.312 119.856 120.200 -0.053 0.000 2.494 138 E HA 0.148 4.545 4.350 0.077 0.000 0.193 138 E C -0.053 176.515 176.600 -0.054 0.000 1.074 138 E CA 0.132 56.497 56.400 -0.058 0.000 0.867 138 E CB 0.055 29.722 29.700 -0.054 0.000 0.924 138 E HN 0.502 nan 8.360 nan 0.000 0.502 139 D N 0.016 120.382 120.400 -0.058 0.000 2.593 139 D HA 0.264 4.950 4.640 0.077 0.000 0.241 139 D C 0.487 176.759 176.300 -0.047 0.000 1.257 139 D CA 0.468 54.431 54.000 -0.061 0.000 0.828 139 D CB 0.547 41.294 40.800 -0.088 0.000 1.049 139 D HN 0.177 nan 8.370 nan 0.000 0.490 140 G N 0.691 109.473 108.800 -0.030 0.000 2.512 140 G HA2 -0.212 3.794 3.960 0.077 0.000 0.210 140 G HA3 -0.212 3.794 3.960 0.077 0.000 0.210 140 G C -0.611 174.295 174.900 0.010 0.000 1.295 140 G CA -0.933 44.161 45.100 -0.011 0.000 0.934 140 G HN 0.153 nan 8.290 nan 0.000 0.554 141 N N -0.334 118.374 118.700 0.013 0.000 2.405 141 N HA 0.566 5.353 4.740 0.077 0.000 0.299 141 N C -1.234 174.326 175.510 0.084 0.000 1.075 141 N CA -0.321 52.734 53.050 0.009 0.000 0.884 141 N CB 1.659 40.109 38.487 -0.061 0.000 1.194 141 N HN 0.684 nan 8.380 nan 0.000 0.491 142 W N 2.540 123.771 121.300 -0.115 0.000 2.362 142 W HA 0.379 5.085 4.660 0.076 0.000 0.316 142 W C -1.342 175.157 176.519 -0.033 0.000 1.024 142 W CA -0.896 56.371 57.345 -0.130 0.000 1.270 142 W CB 0.481 29.771 29.460 -0.284 0.000 1.273 142 W HN 0.320 nan 8.180 nan 0.000 0.424 143 D N 6.129 126.492 120.400 -0.062 0.000 2.392 143 D HA 0.157 4.843 4.640 0.077 0.000 0.228 143 D C -0.828 175.207 176.300 -0.443 0.000 1.074 143 D CA -0.381 53.491 54.000 -0.214 0.000 0.838 143 D CB 1.815 42.604 40.800 -0.018 0.000 1.067 143 D HN 0.359 nan 8.370 nan 0.000 0.511 144 L N 4.129 124.920 121.223 -0.720 0.000 2.287 144 L HA 0.219 4.606 4.340 0.077 0.000 0.280 144 L C -0.867 175.714 176.870 -0.482 0.000 1.055 144 L CA -0.570 53.833 54.840 -0.729 0.000 0.863 144 L CB 0.958 42.354 42.059 -1.105 0.000 1.245 144 L HN 0.051 nan 8.230 nan 0.000 0.432 145 V N 5.544 125.256 119.914 -0.336 0.000 2.313 145 V HA 0.568 4.735 4.120 0.077 0.000 0.252 145 V C 0.982 176.945 176.094 -0.217 0.000 1.112 145 V CA 0.060 62.152 62.300 -0.346 0.000 0.984 145 V CB -0.190 31.390 31.823 -0.404 0.000 1.157 145 V HN 0.826 nan 8.190 nan 0.000 0.493 146 G N 3.472 112.168 108.800 -0.172 0.000 2.511 146 G HA2 0.528 4.534 3.960 0.077 0.000 0.318 146 G HA3 0.528 4.534 3.960 0.077 0.000 0.318 146 G C -0.632 174.251 174.900 -0.029 0.000 1.210 146 G CA -0.692 44.370 45.100 -0.063 0.000 0.969 146 G HN 0.459 nan 8.290 nan 0.000 0.484 147 N N -1.058 117.648 118.700 0.009 0.000 2.604 147 N HA 0.132 4.918 4.740 0.077 0.000 0.297 147 N C 0.727 176.344 175.510 0.177 0.000 1.266 147 N CA -0.490 52.631 53.050 0.119 0.000 0.961 147 N CB 1.258 39.827 38.487 0.136 0.000 1.166 147 N HN 0.749 nan 8.380 nan 0.000 0.601 148 N N -1.676 117.188 118.700 0.272 0.000 2.314 148 N HA -0.030 4.757 4.740 0.077 0.000 0.200 148 N C -0.214 175.527 175.510 0.386 0.000 1.135 148 N CA -0.119 53.170 53.050 0.398 0.000 0.835 148 N CB 0.482 39.226 38.487 0.428 0.000 0.989 148 N HN 0.222 nan 8.380 nan 0.000 0.478 149 T N 0.374 114.920 114.554 -0.012 0.000 2.908 149 T HA 0.380 4.776 4.350 0.077 0.000 0.290 149 T C -2.347 171.922 174.700 -0.718 0.000 1.034 149 T CA -2.184 59.501 62.100 -0.692 0.000 1.010 149 T CB 2.017 70.314 68.868 -0.951 0.000 1.068 149 T HN -0.128 nan 8.240 nan 0.000 0.481 150 P HA 0.270 nan 4.420 nan 0.000 0.257 150 P C 0.272 177.227 177.300 -0.575 0.000 1.241 150 P CA 0.081 62.722 63.100 -0.764 0.000 0.816 150 P CB -0.190 31.023 31.700 -0.812 0.000 1.150 151 I N -5.941 114.252 120.570 -0.627 0.000 3.522 151 I HA 0.743 4.959 4.170 0.077 0.000 0.292 151 I C -0.743 175.185 176.117 -0.315 0.000 1.147 151 I CA -1.442 59.561 61.300 -0.495 0.000 1.032 151 I CB 1.385 38.998 38.000 -0.645 0.000 1.337 151 I HN -0.316 nan 8.210 nan 0.000 0.496 152 F N -0.638 119.039 119.950 -0.456 0.000 2.711 152 F HA 0.489 5.062 4.527 0.077 0.000 0.313 152 F C -0.391 175.203 175.800 -0.343 0.000 1.141 152 F CA -1.206 56.578 58.000 -0.360 0.000 0.941 152 F CB 1.614 40.536 39.000 -0.131 0.000 1.349 152 F HN 0.384 nan 8.300 nan 0.000 0.464 153 F N 2.505 121.953 119.950 -0.836 0.000 2.604 153 F HA 0.184 4.759 4.527 0.080 0.000 0.298 153 F C 0.622 176.233 175.800 -0.316 0.000 1.131 153 F CA 0.659 58.294 58.000 -0.608 0.000 1.457 153 F CB -0.455 38.038 39.000 -0.844 0.000 1.095 153 F HN 0.173 nan 8.300 nan 0.000 0.574 154 I N -2.371 118.255 120.570 0.094 0.000 2.827 154 I HA 0.445 4.661 4.170 0.077 0.000 0.298 154 I C 0.240 176.481 176.117 0.207 0.000 1.235 154 I CA -1.135 60.264 61.300 0.165 0.000 1.021 154 I CB 2.407 40.558 38.000 0.252 0.000 1.259 154 I HN -0.054 nan 8.210 nan 0.000 0.427 155 R N 1.013 121.589 120.500 0.127 0.000 2.468 155 R HA 0.414 4.800 4.340 0.077 0.000 0.280 155 R C -0.576 175.790 176.300 0.111 0.000 0.963 155 R CA -0.324 55.838 56.100 0.104 0.000 1.083 155 R CB 0.268 30.600 30.300 0.054 0.000 1.200 155 R HN 0.667 nan 8.270 nan 0.000 0.541 156 D N 0.209 120.697 120.400 0.145 0.000 2.788 156 D HA 0.253 4.939 4.640 0.077 0.000 0.247 156 D C 0.492 176.899 176.300 0.179 0.000 1.236 156 D CA -0.278 53.802 54.000 0.134 0.000 0.898 156 D CB 2.092 42.963 40.800 0.118 0.000 1.401 156 D HN 0.036 nan 8.370 nan 0.000 0.549 157 A N 4.280 127.188 122.820 0.145 0.000 1.940 157 A HA -0.200 4.166 4.320 0.077 0.000 0.221 157 A C 2.220 179.937 177.584 0.222 0.000 1.190 157 A CA 1.168 53.310 52.037 0.176 0.000 0.647 157 A CB -0.573 18.493 19.000 0.111 0.000 0.821 157 A HN 0.755 nan 8.150 nan 0.000 0.457 158 L N -1.618 119.700 121.223 0.159 0.000 2.357 158 L HA -0.205 4.181 4.340 0.077 0.000 0.220 158 L C 1.699 178.670 176.870 0.168 0.000 1.123 158 L CA 0.833 55.754 54.840 0.135 0.000 0.782 158 L CB -0.262 41.855 42.059 0.097 0.000 0.910 158 L HN 0.359 nan 8.230 nan 0.000 0.442 159 L N -2.814 118.557 121.223 0.247 0.000 2.616 159 L HA 0.007 4.393 4.340 0.077 0.000 0.229 159 L C 1.684 178.769 176.870 0.360 0.000 1.110 159 L CA 0.541 55.567 54.840 0.310 0.000 0.884 159 L CB -0.393 41.906 42.059 0.400 0.000 1.115 159 L HN 0.016 nan 8.230 nan 0.000 0.481 160 F N 2.120 122.208 119.950 0.230 0.000 2.069 160 F HA -0.119 4.454 4.527 0.076 0.000 0.298 160 F C -0.460 175.406 175.800 0.110 0.000 1.113 160 F CA 1.476 59.647 58.000 0.286 0.000 1.214 160 F CB -1.413 37.738 39.000 0.252 0.000 0.978 160 F HN 0.102 nan 8.300 nan 0.000 0.474 161 P HA -0.178 nan 4.420 nan 0.000 0.214 161 P C 2.026 178.977 177.300 -0.582 0.000 1.163 161 P CA 2.675 65.570 63.100 -0.341 0.000 0.889 161 P CB -0.150 31.406 31.700 -0.239 0.000 0.790 162 S N -1.171 114.268 115.700 -0.436 0.000 2.365 162 S HA -0.205 4.311 4.470 0.077 0.000 0.225 162 S C 1.654 175.814 174.600 -0.733 0.000 1.039 162 S CA 1.333 59.227 58.200 -0.509 0.000 1.033 162 S CB -1.285 61.742 63.200 -0.289 0.000 0.887 162 S HN 0.132 nan 8.310 nan 0.000 0.447 163 F N 2.964 122.398 119.950 -0.860 0.000 2.046 163 F HA -0.138 4.437 4.527 0.080 0.000 0.297 163 F C 1.876 177.247 175.800 -0.714 0.000 1.123 163 F CA 1.222 58.626 58.000 -0.993 0.000 1.199 163 F CB -0.656 38.178 39.000 -0.276 0.000 0.972 163 F HN 0.080 nan 8.300 nan 0.000 0.474 164 I N 0.321 120.241 120.570 -1.084 0.000 2.423 164 I HA -0.303 3.913 4.170 0.077 0.000 0.254 164 I C 2.501 178.263 176.117 -0.591 0.000 1.151 164 I CA 1.559 62.257 61.300 -1.003 0.000 1.421 164 I CB -1.677 35.837 38.000 -0.811 0.000 1.079 164 I HN 0.403 nan 8.210 nan 0.000 0.431 165 H N 0.532 119.225 119.070 -0.628 0.000 2.307 165 H HA -0.100 4.502 4.556 0.077 0.000 0.303 165 H C 2.485 177.522 175.328 -0.486 0.000 1.073 165 H CA 1.543 57.313 56.048 -0.462 0.000 1.338 165 H CB 0.294 29.841 29.762 -0.359 0.000 1.389 165 H HN 0.353 nan 8.280 nan 0.000 0.503 166 S N 0.832 116.256 115.700 -0.461 0.000 2.400 166 S HA -0.181 4.336 4.470 0.077 0.000 0.232 166 S C 1.866 176.155 174.600 -0.517 0.000 1.025 166 S CA 0.990 58.906 58.200 -0.473 0.000 0.993 166 S CB -0.166 62.691 63.200 -0.572 0.000 0.808 166 S HN 0.375 nan 8.310 nan 0.000 0.478 167 Q N 1.108 120.503 119.800 -0.675 0.000 2.378 167 Q HA 0.230 4.616 4.340 0.077 0.000 0.205 167 Q C 0.816 176.559 176.000 -0.428 0.000 0.954 167 Q CA 0.796 56.219 55.803 -0.632 0.000 0.901 167 Q CB 0.034 28.258 28.738 -0.857 0.000 0.981 167 Q HN 0.670 nan 8.270 nan 0.000 0.483 168 K N 0.138 120.303 120.400 -0.393 0.000 2.651 168 K HA 0.377 4.743 4.320 0.077 0.000 0.283 168 K C 0.059 176.490 176.600 -0.282 0.000 1.018 168 K CA -0.836 55.264 56.287 -0.312 0.000 1.127 168 K CB 0.640 32.955 32.500 -0.308 0.000 1.501 168 K HN -0.126 nan 8.250 nan 0.000 0.608 169 R N 1.353 121.679 120.500 -0.290 0.000 2.594 169 R HA 0.029 4.416 4.340 0.077 0.000 0.272 169 R C 0.027 176.197 176.300 -0.216 0.000 1.074 169 R CA -0.227 55.703 56.100 -0.284 0.000 1.105 169 R CB 0.079 30.107 30.300 -0.455 0.000 1.008 169 R HN 0.453 nan 8.270 nan 0.000 0.472 170 N N 2.836 121.442 118.700 -0.157 0.000 2.454 170 N HA -0.010 4.776 4.740 0.077 0.000 0.260 170 N C -1.493 173.972 175.510 -0.074 0.000 1.218 170 N CA -1.159 51.828 53.050 -0.105 0.000 0.904 170 N CB 0.739 39.187 38.487 -0.066 0.000 1.065 170 N HN 0.317 nan 8.380 nan 0.000 0.462 171 P HA -0.227 nan 4.420 nan 0.000 0.220 171 P C 0.435 177.723 177.300 -0.020 0.000 1.144 171 P CA 1.460 64.523 63.100 -0.060 0.000 0.800 171 P CB 0.277 31.934 31.700 -0.072 0.000 0.772 172 Q N -0.408 119.385 119.800 -0.011 0.000 2.471 172 Q HA -0.002 4.384 4.340 0.077 0.000 0.241 172 Q C 1.875 177.883 176.000 0.014 0.000 0.886 172 Q CA 1.076 56.877 55.803 -0.003 0.000 0.953 172 Q CB 0.121 28.853 28.738 -0.009 0.000 1.108 172 Q HN 0.208 nan 8.270 nan 0.000 0.575 173 T N -3.244 111.322 114.554 0.020 0.000 3.051 173 T HA 0.009 4.405 4.350 0.077 0.000 0.255 173 T C 0.477 175.236 174.700 0.099 0.000 1.085 173 T CA 0.968 63.088 62.100 0.033 0.000 1.109 173 T CB -0.085 68.788 68.868 0.009 0.000 0.921 173 T HN 0.572 nan 8.240 nan 0.000 0.488 174 H N -0.165 118.870 119.070 -0.059 0.000 3.415 174 H HA -0.110 4.493 4.556 0.077 0.000 0.213 174 H C -0.512 174.778 175.328 -0.063 0.000 1.091 174 H CA 0.657 56.666 56.048 -0.066 0.000 1.182 174 H CB -2.198 27.530 29.762 -0.055 0.000 1.160 174 H HN 0.528 nan 8.280 nan 0.000 0.319 175 L N 0.607 121.783 121.223 -0.080 0.000 2.387 175 L HA 0.359 4.745 4.340 0.077 0.000 0.266 175 L C 0.835 177.628 176.870 -0.128 0.000 1.059 175 L CA -1.150 53.629 54.840 -0.102 0.000 0.801 175 L CB 0.822 42.852 42.059 -0.048 0.000 1.223 175 L HN -0.062 nan 8.230 nan 0.000 0.456 176 K N 1.251 121.580 120.400 -0.118 0.000 2.436 176 K HA 0.091 4.457 4.320 0.077 0.000 0.275 176 K C -0.887 175.662 176.600 -0.085 0.000 0.999 176 K CA 0.009 56.229 56.287 -0.112 0.000 0.980 176 K CB 0.526 32.974 32.500 -0.085 0.000 0.919 176 K HN 0.416 nan 8.250 nan 0.000 0.484 177 D N 3.284 123.633 120.400 -0.085 0.000 2.469 177 D HA 0.175 4.862 4.640 0.077 0.000 0.251 177 D C -1.689 174.606 176.300 -0.009 0.000 1.173 177 D CA -2.109 51.860 54.000 -0.053 0.000 0.882 177 D CB 1.572 42.333 40.800 -0.066 0.000 1.129 177 D HN 0.115 nan 8.370 nan 0.000 0.549 178 P HA -0.070 nan 4.420 nan 0.000 0.223 178 P C 0.619 178.061 177.300 0.238 0.000 1.151 178 P CA 0.590 63.835 63.100 0.242 0.000 0.787 178 P CB 0.854 32.672 31.700 0.198 0.000 0.788 179 D N -0.582 119.875 120.400 0.095 0.000 2.144 179 D HA -0.042 4.644 4.640 0.077 0.000 0.200 179 D C 2.135 178.457 176.300 0.038 0.000 0.978 179 D CA 1.182 55.216 54.000 0.057 0.000 0.833 179 D CB -0.532 40.280 40.800 0.020 0.000 0.961 179 D HN 0.168 nan 8.370 nan 0.000 0.470 180 M N -0.431 119.158 119.600 -0.018 0.000 2.156 180 M HA -0.088 4.438 4.480 0.077 0.000 0.264 180 M C 2.206 178.407 176.300 -0.165 0.000 1.067 180 M CA 0.616 55.870 55.300 -0.078 0.000 1.131 180 M CB -0.014 32.507 32.600 -0.133 0.000 1.368 180 M HN -0.115 nan 8.290 nan 0.000 0.416 181 V N -0.649 119.119 119.914 -0.243 0.000 2.255 181 V HA -0.271 3.895 4.120 0.077 0.000 0.247 181 V C 1.735 177.442 176.094 -0.645 0.000 1.051 181 V CA 2.118 64.062 62.300 -0.593 0.000 1.018 181 V CB -0.792 30.685 31.823 -0.578 0.000 0.641 181 V HN 0.582 nan 8.190 nan 0.000 0.445 182 W N -0.278 121.020 121.300 -0.003 0.000 2.640 182 W HA 0.062 4.766 4.660 0.074 0.000 0.268 182 W C 2.219 178.780 176.519 0.070 0.000 1.263 182 W CA 0.649 58.059 57.345 0.108 0.000 1.344 182 W CB -0.291 29.232 29.460 0.105 0.000 1.093 182 W HN 0.261 nan 8.180 nan 0.000 0.603 183 D N -0.065 120.458 120.400 0.205 0.000 2.144 183 D HA -0.247 4.439 4.640 0.077 0.000 0.199 183 D C 1.853 178.270 176.300 0.195 0.000 0.984 183 D CA 1.275 55.374 54.000 0.164 0.000 0.834 183 D CB -0.200 40.682 40.800 0.136 0.000 0.955 183 D HN 0.005 nan 8.370 nan 0.000 0.465 184 F N -0.123 119.822 119.950 -0.009 0.000 2.039 184 F HA -0.078 4.496 4.527 0.079 0.000 0.294 184 F C 1.807 177.661 175.800 0.089 0.000 1.130 184 F CA 1.219 59.206 58.000 -0.022 0.000 1.189 184 F CB -0.709 38.193 39.000 -0.163 0.000 0.983 184 F HN 0.058 nan 8.300 nan 0.000 0.471 185 W N 1.330 122.591 121.300 -0.064 0.000 2.304 185 W HA -0.261 4.450 4.660 0.084 0.000 0.315 185 W C 3.114 179.534 176.519 -0.165 0.000 1.233 185 W CA 2.371 59.605 57.345 -0.186 0.000 1.261 185 W CB -1.811 27.591 29.460 -0.096 0.000 1.150 185 W HN 0.320 nan 8.180 nan 0.000 0.494 186 S N 0.179 116.005 115.700 0.210 0.000 2.370 186 S HA -0.198 4.318 4.470 0.077 0.000 0.226 186 S C 1.844 176.436 174.600 -0.014 0.000 1.033 186 S CA 1.543 59.787 58.200 0.073 0.000 1.011 186 S CB -1.051 62.218 63.200 0.116 0.000 0.852 186 S HN 0.282 nan 8.310 nan 0.000 0.457 187 L N 0.414 121.623 121.223 -0.022 0.000 2.610 187 L HA 0.220 4.606 4.340 0.077 0.000 0.232 187 L C 0.585 177.373 176.870 -0.136 0.000 1.149 187 L CA 0.231 55.039 54.840 -0.052 0.000 0.872 187 L CB -0.226 41.828 42.059 -0.009 0.000 0.992 187 L HN 0.139 nan 8.230 nan 0.000 0.447 188 R N -0.769 119.607 120.500 -0.207 0.000 2.639 188 R HA 0.249 4.636 4.340 0.077 0.000 0.273 188 R C -2.171 174.022 176.300 -0.177 0.000 1.732 188 R CA -1.681 54.280 56.100 -0.231 0.000 1.586 188 R CB 0.465 30.506 30.300 -0.433 0.000 1.263 188 R HN -0.158 nan 8.270 nan 0.000 0.615 189 P HA -0.212 nan 4.420 nan 0.000 0.218 189 P C 1.244 178.449 177.300 -0.158 0.000 1.146 189 P CA 1.058 64.055 63.100 -0.172 0.000 0.813 189 P CB 0.338 31.947 31.700 -0.151 0.000 0.778 190 E N 0.482 120.606 120.200 -0.126 0.000 2.393 190 E HA -0.175 4.221 4.350 0.077 0.000 0.201 190 E C 1.270 177.799 176.600 -0.119 0.000 1.025 190 E CA 1.711 58.047 56.400 -0.107 0.000 0.856 190 E CB -0.917 28.741 29.700 -0.070 0.000 0.771 190 E HN 0.370 nan 8.360 nan 0.000 0.526 191 S N 0.231 115.847 115.700 -0.141 0.000 2.528 191 S HA 0.092 4.608 4.470 0.077 0.000 0.219 191 S C 2.092 176.541 174.600 -0.251 0.000 0.985 191 S CA -0.103 58.001 58.200 -0.159 0.000 0.914 191 S CB -0.472 62.690 63.200 -0.063 0.000 0.776 191 S HN 0.212 nan 8.310 nan 0.000 0.526 192 L N 0.939 122.030 121.223 -0.220 0.000 2.137 192 L HA -0.206 4.181 4.340 0.077 0.000 0.213 192 L C 2.997 179.818 176.870 -0.082 0.000 1.085 192 L CA 1.819 56.550 54.840 -0.181 0.000 0.760 192 L CB -0.719 41.230 42.059 -0.183 0.000 0.893 192 L HN 0.412 nan 8.230 nan 0.000 0.434 193 H N -0.141 118.786 119.070 -0.238 0.000 2.261 193 H HA -0.198 4.409 4.556 0.086 0.000 0.301 193 H C 2.204 177.284 175.328 -0.412 0.000 1.067 193 H CA 2.034 57.904 56.048 -0.295 0.000 1.297 193 H CB -0.116 29.464 29.762 -0.304 0.000 1.377 193 H HN 0.203 nan 8.280 nan 0.000 0.492 194 Q N 0.481 120.013 119.800 -0.447 0.000 2.224 194 Q HA -0.049 4.337 4.340 0.077 0.000 0.203 194 Q C 2.333 177.998 176.000 -0.557 0.000 0.970 194 Q CA 1.307 56.665 55.803 -0.742 0.000 0.865 194 Q CB -0.498 27.447 28.738 -1.321 0.000 0.922 194 Q HN 0.302 nan 8.270 nan 0.000 0.445 195 V N -0.086 119.580 119.914 -0.414 0.000 2.343 195 V HA -0.236 3.930 4.120 0.077 0.000 0.247 195 V C 2.229 178.439 176.094 0.193 0.000 1.051 195 V CA 1.851 64.054 62.300 -0.162 0.000 1.036 195 V CB -0.749 30.859 31.823 -0.359 0.000 0.654 195 V HN 0.329 nan 8.190 nan 0.000 0.451 196 S N -0.242 115.559 115.700 0.168 0.000 2.348 196 S HA -0.178 4.339 4.470 0.077 0.000 0.221 196 S C 1.807 176.609 174.600 0.336 0.000 1.033 196 S CA 1.829 60.253 58.200 0.372 0.000 1.010 196 S CB -0.470 62.976 63.200 0.410 0.000 0.891 196 S HN 0.591 nan 8.310 nan 0.000 0.442 197 F N 2.233 122.061 119.950 -0.202 0.000 2.126 197 F HA -0.109 4.461 4.527 0.072 0.000 0.299 197 F C 1.899 177.719 175.800 0.035 0.000 1.096 197 F CA 1.014 58.932 58.000 -0.137 0.000 1.255 197 F CB -0.481 38.268 39.000 -0.419 0.000 0.997 197 F HN 0.158 nan 8.300 nan 0.000 0.479 198 L N -0.628 120.791 121.223 0.325 0.000 2.056 198 L HA -0.118 4.268 4.340 0.077 0.000 0.207 198 L C 1.612 178.520 176.870 0.063 0.000 1.078 198 L CA 1.820 56.789 54.840 0.214 0.000 0.749 198 L CB -1.000 41.159 42.059 0.166 0.000 0.901 198 L HN 0.079 nan 8.230 nan 0.000 0.433 199 F N -0.467 119.590 119.950 0.178 0.000 2.731 199 F HA 0.170 4.742 4.527 0.076 0.000 0.304 199 F C 1.589 177.469 175.800 0.134 0.000 1.133 199 F CA 0.262 58.367 58.000 0.175 0.000 1.380 199 F CB -0.600 38.522 39.000 0.204 0.000 1.079 199 F HN 0.192 nan 8.300 nan 0.000 0.550 200 S N -1.178 114.647 115.700 0.209 0.000 2.690 200 S HA 0.146 4.663 4.470 0.077 0.000 0.285 200 S C 1.145 175.756 174.600 0.018 0.000 1.135 200 S CA -0.676 57.590 58.200 0.110 0.000 1.020 200 S CB 0.745 64.008 63.200 0.105 0.000 1.159 200 S HN 0.074 nan 8.310 nan 0.000 0.534 201 D N 0.583 120.969 120.400 -0.023 0.000 2.311 201 D HA -0.047 4.640 4.640 0.077 0.000 0.212 201 D C 1.571 177.842 176.300 -0.048 0.000 0.972 201 D CA 0.753 54.735 54.000 -0.030 0.000 0.887 201 D CB -0.153 40.624 40.800 -0.038 0.000 0.915 201 D HN 0.405 nan 8.370 nan 0.000 0.497 202 R N 0.148 120.570 120.500 -0.130 0.000 2.310 202 R HA 0.132 4.519 4.340 0.077 0.000 0.202 202 R C 1.987 178.281 176.300 -0.010 0.000 0.933 202 R CA 0.304 56.318 56.100 -0.143 0.000 1.054 202 R CB -0.547 29.431 30.300 -0.535 0.000 0.985 202 R HN 0.128 nan 8.270 nan 0.000 0.489 203 G N 1.061 109.862 108.800 0.002 0.000 2.509 203 G HA2 -0.048 3.958 3.960 0.077 0.000 0.218 203 G HA3 -0.048 3.958 3.960 0.077 0.000 0.218 203 G C 0.748 175.686 174.900 0.063 0.000 1.124 203 G CA 0.245 45.375 45.100 0.050 0.000 0.776 203 G HN 0.236 nan 8.290 nan 0.000 0.547 204 I N 1.679 122.280 120.570 0.051 0.000 2.649 204 I HA 0.243 4.459 4.170 0.077 0.000 0.275 204 I C -2.651 173.497 176.117 0.051 0.000 1.153 204 I CA -2.013 59.316 61.300 0.048 0.000 1.069 204 I CB 2.669 40.678 38.000 0.015 0.000 1.227 204 I HN -0.150 nan 8.210 nan 0.000 0.505 205 P HA 0.088 nan 4.420 nan 0.000 0.279 205 P C -0.593 176.748 177.300 0.068 0.000 1.239 205 P CA -0.171 62.988 63.100 0.098 0.000 0.789 205 P CB 1.104 32.901 31.700 0.163 0.000 0.933 206 D N 2.506 122.937 120.400 0.052 0.000 2.398 206 D HA 0.322 5.008 4.640 0.077 0.000 0.250 206 D C 0.841 177.194 176.300 0.088 0.000 1.287 206 D CA 1.008 55.036 54.000 0.046 0.000 0.992 206 D CB -1.054 39.713 40.800 -0.056 0.000 1.071 206 D HN 0.684 nan 8.370 nan 0.000 0.514 207 G N 3.925 112.779 108.800 0.091 0.000 2.814 207 G HA2 -0.246 3.760 3.960 0.077 0.000 0.677 207 G HA3 -0.246 3.760 3.960 0.077 0.000 0.677 207 G C 0.689 175.487 174.900 -0.169 0.000 1.429 207 G CA -0.339 44.699 45.100 -0.103 0.000 0.868 207 G HN 0.619 nan 8.290 nan 0.000 0.553 208 H N 0.612 119.567 119.070 -0.192 0.000 2.482 208 H HA 0.048 4.650 4.556 0.076 0.000 0.286 208 H C 2.720 177.884 175.328 -0.273 0.000 1.017 208 H CA 1.331 57.051 56.048 -0.547 0.000 1.322 208 H CB 0.158 28.965 29.762 -1.591 0.000 1.426 208 H HN 0.543 nan 8.280 nan 0.000 0.546 209 R N 0.472 120.972 120.500 -0.001 0.000 2.280 209 R HA -0.049 4.337 4.340 0.077 0.000 0.207 209 R C 0.295 176.476 176.300 -0.199 0.000 1.043 209 R CA 0.609 56.682 56.100 -0.046 0.000 1.006 209 R CB 0.007 30.224 30.300 -0.139 0.000 0.885 209 R HN 0.385 nan 8.270 nan 0.000 0.467 210 H N -0.144 118.957 119.070 0.052 0.000 2.490 210 H HA 0.242 4.844 4.556 0.076 0.000 0.285 210 H C -0.115 175.309 175.328 0.160 0.000 1.127 210 H CA -0.203 55.889 56.048 0.074 0.000 0.993 210 H CB 0.052 29.839 29.762 0.041 0.000 1.653 210 H HN 0.113 nan 8.280 nan 0.000 0.557 211 M N -2.259 117.543 119.600 0.338 0.000 2.618 211 M HA 0.537 5.063 4.480 0.077 0.000 0.281 211 M C -1.497 175.121 176.300 0.530 0.000 1.267 211 M CA -1.133 54.400 55.300 0.389 0.000 0.845 211 M CB 2.556 35.377 32.600 0.370 0.000 1.732 211 M HN -0.254 nan 8.290 nan 0.000 0.461 212 D N 0.753 121.387 120.400 0.390 0.000 2.277 212 D HA 0.628 5.314 4.640 0.077 0.000 0.250 212 D C -0.503 175.722 176.300 -0.126 0.000 1.032 212 D CA -0.012 54.080 54.000 0.153 0.000 0.947 212 D CB 2.034 42.771 40.800 -0.104 0.000 1.159 212 D HN 0.859 nan 8.370 nan 0.000 0.460 213 G N 0.374 108.675 108.800 -0.832 0.000 2.470 213 G HA2 0.548 4.554 3.960 0.077 0.000 0.320 213 G HA3 0.548 4.554 3.960 0.077 0.000 0.320 213 G C -1.499 172.190 174.900 -2.019 0.000 1.245 213 G CA -0.387 43.686 45.100 -1.712 0.000 0.935 213 G HN 0.269 nan 8.290 nan 0.000 0.476 214 Y N 0.187 119.942 120.300 -0.908 0.000 2.512 214 Y HA 0.501 5.099 4.550 0.079 0.000 0.348 214 Y C 1.216 176.996 175.900 -0.201 0.000 0.990 214 Y CA -0.485 57.324 58.100 -0.484 0.000 1.033 214 Y CB 2.644 40.892 38.460 -0.353 0.000 1.259 214 Y HN 0.573 nan 8.280 nan 0.000 0.461 215 G N -0.070 108.833 108.800 0.173 0.000 2.712 215 G HA2 0.102 4.108 3.960 0.077 0.000 0.212 215 G HA3 0.102 4.108 3.960 0.077 0.000 0.212 215 G C 0.924 175.869 174.900 0.076 0.000 1.142 215 G CA 0.840 46.137 45.100 0.328 0.000 0.789 215 G HN 0.718 nan 8.290 nan 0.000 0.535 216 S N -0.689 114.917 115.700 -0.156 0.000 3.953 216 S HA -0.259 4.258 4.470 0.077 0.000 0.305 216 S C 0.916 175.197 174.600 -0.532 0.000 1.776 216 S CA 1.446 59.401 58.200 -0.407 0.000 4.019 216 S CB -1.288 61.591 63.200 -0.534 0.000 0.665 216 S HN 0.670 nan 8.310 nan 0.000 0.461 217 H N 1.968 120.779 119.070 -0.432 0.000 2.836 217 H HA 0.229 4.831 4.556 0.078 0.000 0.368 217 H C 0.513 175.294 175.328 -0.912 0.000 1.164 217 H CA 0.970 56.610 56.048 -0.681 0.000 1.425 217 H CB -0.012 29.250 29.762 -0.833 0.000 1.414 217 H HN 0.371 nan 8.280 nan 0.000 0.614 218 T N 3.476 117.677 114.554 -0.587 0.000 2.794 218 T HA 0.233 4.629 4.350 0.077 0.000 0.296 218 T C 0.176 174.626 174.700 -0.415 0.000 0.949 218 T CA -0.095 61.693 62.100 -0.519 0.000 1.101 218 T CB -0.071 68.663 68.868 -0.222 0.000 0.905 218 T HN 0.209 nan 8.240 nan 0.000 0.516 219 F N 1.646 121.642 119.950 0.077 0.000 2.590 219 F HA 0.643 5.217 4.527 0.078 0.000 0.379 219 F C 0.785 176.746 175.800 0.269 0.000 1.154 219 F CA -1.066 57.046 58.000 0.186 0.000 1.136 219 F CB 0.867 40.030 39.000 0.273 0.000 1.601 219 F HN 0.116 nan 8.300 nan 0.000 0.504 220 K N 1.145 121.824 120.400 0.465 0.000 2.513 220 K HA 0.553 4.919 4.320 0.077 0.000 0.251 220 K C -1.871 174.830 176.600 0.168 0.000 0.939 220 K CA -0.397 56.058 56.287 0.281 0.000 0.793 220 K CB 2.012 34.680 32.500 0.281 0.000 1.241 220 K HN 0.446 nan 8.250 nan 0.000 0.431 221 L N 3.221 124.502 121.223 0.097 0.000 2.346 221 L HA 0.609 4.995 4.340 0.077 0.000 0.276 221 L C -0.680 176.217 176.870 0.046 0.000 1.006 221 L CA -1.240 53.641 54.840 0.068 0.000 0.817 221 L CB 2.052 44.144 42.059 0.056 0.000 1.272 221 L HN 0.204 nan 8.230 nan 0.000 0.421 222 V N 1.803 121.737 119.914 0.032 0.000 2.531 222 V HA 0.303 4.470 4.120 0.077 0.000 0.301 222 V C -0.175 175.930 176.094 0.018 0.000 1.034 222 V CA -0.884 61.415 62.300 -0.002 0.000 0.865 222 V CB 1.617 33.441 31.823 0.003 0.000 0.995 222 V HN 0.927 nan 8.190 nan 0.000 0.424 223 N N 4.562 123.267 118.700 0.009 0.000 2.379 223 N HA 0.444 5.230 4.740 0.077 0.000 0.284 223 N C 1.173 176.685 175.510 0.004 0.000 1.330 223 N CA 0.152 53.209 53.050 0.012 0.000 0.933 223 N CB 0.309 38.792 38.487 -0.006 0.000 1.078 223 N HN 0.521 nan 8.380 nan 0.000 0.490 224 A N -1.718 121.101 122.820 -0.002 0.000 2.030 224 A HA 0.044 4.410 4.320 0.077 0.000 0.215 224 A C 1.003 178.583 177.584 -0.007 0.000 1.164 224 A CA 0.730 52.766 52.037 -0.003 0.000 0.697 224 A CB -0.449 18.549 19.000 -0.003 0.000 0.827 224 A HN 0.638 nan 8.150 nan 0.000 0.457 225 D N -0.367 120.024 120.400 -0.015 0.000 2.319 225 D HA 0.218 4.904 4.640 0.077 0.000 0.230 225 D C 1.187 177.480 176.300 -0.012 0.000 1.094 225 D CA 0.943 54.933 54.000 -0.016 0.000 0.856 225 D CB 0.072 40.856 40.800 -0.026 0.000 0.915 225 D HN 0.546 nan 8.370 nan 0.000 0.517 226 G N 2.082 110.878 108.800 -0.005 0.000 2.153 226 G HA2 -0.313 3.693 3.960 0.077 0.000 0.252 226 G HA3 -0.313 3.693 3.960 0.077 0.000 0.252 226 G C 0.154 175.034 174.900 -0.034 0.000 0.994 226 G CA 0.170 45.279 45.100 0.016 0.000 0.698 226 G HN 0.385 nan 8.290 nan 0.000 0.521 227 E N 0.289 120.443 120.200 -0.076 0.000 2.227 227 E HA 0.690 5.086 4.350 0.077 0.000 0.282 227 E C 0.710 177.203 176.600 -0.177 0.000 1.015 227 E CA 0.160 56.476 56.400 -0.139 0.000 0.823 227 E CB 0.821 30.471 29.700 -0.083 0.000 1.081 227 E HN 0.648 nan 8.360 nan 0.000 0.396 228 A N 2.905 125.527 122.820 -0.329 0.000 2.263 228 A HA 0.814 5.180 4.320 0.077 0.000 0.318 228 A C -0.961 176.743 177.584 0.200 0.000 1.111 228 A CA -0.522 51.409 52.037 -0.177 0.000 0.901 228 A CB 1.083 19.823 19.000 -0.432 0.000 1.280 228 A HN 0.562 nan 8.150 nan 0.000 0.503 229 V N -2.842 117.188 119.914 0.194 0.000 2.971 229 V HA 0.360 4.526 4.120 0.077 0.000 0.281 229 V C -1.644 174.387 176.094 -0.105 0.000 1.470 229 V CA -1.039 61.310 62.300 0.081 0.000 0.966 229 V CB 0.139 32.047 31.823 0.142 0.000 1.156 229 V HN 0.755 nan 8.190 nan 0.000 0.441 230 Y N 2.397 122.652 120.300 -0.075 0.000 2.304 230 Y HA 0.797 5.393 4.550 0.078 0.000 0.327 230 Y C 0.847 176.888 175.900 0.234 0.000 1.209 230 Y CA -0.209 57.936 58.100 0.074 0.000 1.299 230 Y CB 1.492 40.018 38.460 0.111 0.000 1.249 230 Y HN 1.260 nan 8.280 nan 0.000 0.519 231 C N 1.062 120.614 119.300 0.420 0.000 3.321 231 C HA 0.754 5.260 4.460 0.077 0.000 0.329 231 C C -1.627 173.262 174.990 -0.168 0.000 1.394 231 C CA -1.367 57.781 59.018 0.217 0.000 1.291 231 C CB 2.065 29.747 27.740 -0.095 0.000 1.606 231 C HN 0.708 nan 8.230 nan 0.000 0.463 232 K N 1.122 121.385 120.400 -0.227 0.000 2.426 232 K HA 0.590 4.956 4.320 0.077 0.000 0.254 232 K C -1.496 175.071 176.600 -0.056 0.000 0.936 232 K CA -0.108 56.009 56.287 -0.282 0.000 0.801 232 K CB 1.605 33.877 32.500 -0.379 0.000 1.139 232 K HN 0.719 nan 8.250 nan 0.000 0.424 233 F N 2.314 122.356 119.950 0.153 0.000 2.384 233 F HA 0.293 4.866 4.527 0.077 0.000 0.338 233 F C 0.991 176.828 175.800 0.061 0.000 1.103 233 F CA 0.099 58.239 58.000 0.232 0.000 1.157 233 F CB 0.839 40.005 39.000 0.276 0.000 1.167 233 F HN 0.275 nan 8.300 nan 0.000 0.529 234 H N 2.884 122.251 119.070 0.496 0.000 2.877 234 H HA 0.237 4.839 4.556 0.076 0.000 0.347 234 H C -1.570 174.026 175.328 0.446 0.000 1.042 234 H CA -0.752 55.476 56.048 0.299 0.000 1.276 234 H CB 1.840 31.736 29.762 0.223 0.000 1.681 234 H HN 0.551 nan 8.280 nan 0.000 0.521 235 Y N 0.734 121.070 120.300 0.060 0.000 2.594 235 Y HA 0.353 4.951 4.550 0.078 0.000 0.338 235 Y C -0.094 175.921 175.900 0.192 0.000 1.019 235 Y CA -1.406 56.770 58.100 0.127 0.000 1.306 235 Y CB 0.161 38.549 38.460 -0.119 0.000 1.094 235 Y HN 0.148 nan 8.280 nan 0.000 0.534 236 K N 1.236 121.875 120.400 0.398 0.000 2.295 236 K HA 0.177 4.543 4.320 0.077 0.000 0.270 236 K C 0.333 177.197 176.600 0.439 0.000 1.011 236 K CA -0.195 56.277 56.287 0.309 0.000 0.953 236 K CB 1.483 34.112 32.500 0.217 0.000 0.956 236 K HN 0.736 nan 8.250 nan 0.000 0.477 237 T N 0.834 115.577 114.554 0.316 0.000 2.897 237 T HA 0.068 4.464 4.350 0.077 0.000 0.294 237 T C 0.417 175.049 174.700 -0.114 0.000 1.004 237 T CA -0.521 61.552 62.100 -0.045 0.000 1.106 237 T CB 0.363 69.222 68.868 -0.015 0.000 0.949 237 T HN 0.319 nan 8.240 nan 0.000 0.520 238 D N 3.216 123.445 120.400 -0.285 0.000 2.350 238 D HA 0.051 4.738 4.640 0.077 0.000 0.213 238 D C 1.546 177.724 176.300 -0.204 0.000 1.031 238 D CA 0.440 54.344 54.000 -0.160 0.000 0.861 238 D CB 0.433 41.157 40.800 -0.127 0.000 0.926 238 D HN 0.542 nan 8.370 nan 0.000 0.520 239 Q N 0.314 119.905 119.800 -0.348 0.000 2.424 239 Q HA 0.313 4.699 4.340 0.077 0.000 0.204 239 Q C 0.812 176.661 176.000 -0.252 0.000 0.933 239 Q CA 0.346 55.911 55.803 -0.396 0.000 0.929 239 Q CB 0.554 28.827 28.738 -0.775 0.000 1.037 239 Q HN 0.212 nan 8.270 nan 0.000 0.511 240 G N 0.423 109.145 108.800 -0.129 0.000 2.719 240 G HA2 -0.166 3.840 3.960 0.077 0.000 0.686 240 G HA3 -0.166 3.840 3.960 0.077 0.000 0.686 240 G C -0.820 174.154 174.900 0.124 0.000 1.201 240 G CA -0.946 44.171 45.100 0.028 0.000 0.768 240 G HN 0.057 nan 8.290 nan 0.000 0.629 241 I N 1.666 122.319 120.570 0.139 0.000 2.494 241 I HA 0.238 4.454 4.170 0.077 0.000 0.289 241 I C 0.862 177.076 176.117 0.162 0.000 1.106 241 I CA 0.650 62.049 61.300 0.166 0.000 1.369 241 I CB 0.527 38.605 38.000 0.131 0.000 1.410 241 I HN 0.401 nan 8.210 nan 0.000 0.523 242 K N 6.098 126.614 120.400 0.192 0.000 2.545 242 K HA 0.409 4.775 4.320 0.077 0.000 0.252 242 K C -0.785 175.842 176.600 0.045 0.000 0.948 242 K CA -0.721 55.608 56.287 0.069 0.000 0.827 242 K CB 1.939 34.379 32.500 -0.101 0.000 1.128 242 K HN 0.475 nan 8.250 nan 0.000 0.429 243 N N 2.981 121.692 118.700 0.019 0.000 2.404 243 N HA 0.481 5.267 4.740 0.077 0.000 0.297 243 N C -0.549 174.949 175.510 -0.019 0.000 1.163 243 N CA -0.625 52.433 53.050 0.013 0.000 0.864 243 N CB 1.540 40.036 38.487 0.015 0.000 1.247 243 N HN 0.273 nan 8.380 nan 0.000 0.510 244 L N 0.623 121.829 121.223 -0.027 0.000 2.334 244 L HA 0.382 4.768 4.340 0.077 0.000 0.275 244 L C 0.859 177.706 176.870 -0.040 0.000 1.036 244 L CA -0.803 54.002 54.840 -0.057 0.000 0.807 244 L CB 1.412 43.411 42.059 -0.101 0.000 1.231 244 L HN 0.602 nan 8.230 nan 0.000 0.438 245 S N 0.409 116.083 115.700 -0.044 0.000 2.584 245 S HA 0.145 4.661 4.470 0.077 0.000 0.273 245 S C 1.251 175.840 174.600 -0.018 0.000 1.311 245 S CA -0.441 57.746 58.200 -0.022 0.000 1.034 245 S CB 1.621 64.808 63.200 -0.022 0.000 0.939 245 S HN 0.564 nan 8.310 nan 0.000 0.513 246 V N 0.067 119.987 119.914 0.009 0.000 2.363 246 V HA -0.239 3.927 4.120 0.077 0.000 0.254 246 V C 2.039 178.139 176.094 0.011 0.000 1.074 246 V CA 2.452 64.767 62.300 0.024 0.000 1.069 246 V CB -1.304 30.554 31.823 0.058 0.000 0.659 246 V HN 0.872 nan 8.190 nan 0.000 0.455 247 E N 0.506 120.708 120.200 0.003 0.000 2.072 247 E HA -0.084 4.312 4.350 0.077 0.000 0.190 247 E C 1.965 178.544 176.600 -0.035 0.000 0.982 247 E CA 1.480 57.879 56.400 -0.002 0.000 0.803 247 E CB -0.372 29.329 29.700 0.000 0.000 0.755 247 E HN 0.746 nan 8.360 nan 0.000 0.453 248 D N -0.447 119.917 120.400 -0.061 0.000 2.162 248 D HA -0.021 4.665 4.640 0.077 0.000 0.203 248 D C 1.727 177.930 176.300 -0.161 0.000 0.967 248 D CA 1.240 55.172 54.000 -0.113 0.000 0.840 248 D CB -0.197 40.531 40.800 -0.120 0.000 0.972 248 D HN 0.178 nan 8.370 nan 0.000 0.482 249 A N 1.215 123.959 122.820 -0.126 0.000 1.873 249 A HA -0.018 4.348 4.320 0.077 0.000 0.215 249 A C 2.308 179.829 177.584 -0.104 0.000 1.186 249 A CA 2.090 54.047 52.037 -0.134 0.000 0.616 249 A CB -0.742 18.214 19.000 -0.073 0.000 0.823 249 A HN 0.216 nan 8.150 nan 0.000 0.442 250 A N -0.721 122.069 122.820 -0.050 0.000 1.972 250 A HA -0.154 4.212 4.320 0.077 0.000 0.219 250 A C 2.253 179.815 177.584 -0.037 0.000 1.169 250 A CA 1.629 53.661 52.037 -0.007 0.000 0.635 250 A CB -0.451 18.569 19.000 0.033 0.000 0.810 250 A HN 0.529 nan 8.150 nan 0.000 0.446 251 R N -0.612 119.821 120.500 -0.111 0.000 2.057 251 R HA 0.046 4.432 4.340 0.077 0.000 0.229 251 R C 1.832 177.845 176.300 -0.477 0.000 1.136 251 R CA 1.284 57.234 56.100 -0.250 0.000 0.952 251 R CB -0.394 29.807 30.300 -0.165 0.000 0.848 251 R HN 0.519 nan 8.270 nan 0.000 0.430 252 L N 0.648 121.677 121.223 -0.323 0.000 2.549 252 L HA -0.120 4.266 4.340 0.077 0.000 0.230 252 L C 2.410 179.145 176.870 -0.226 0.000 1.162 252 L CA 0.608 55.263 54.840 -0.309 0.000 0.834 252 L CB -0.404 41.404 42.059 -0.419 0.000 0.947 252 L HN 0.314 nan 8.230 nan 0.000 0.452 253 A N 0.813 123.517 122.820 -0.194 0.000 1.858 253 A HA -0.245 4.121 4.320 0.077 0.000 0.216 253 A C 2.037 179.606 177.584 -0.025 0.000 1.190 253 A CA 2.134 54.133 52.037 -0.063 0.000 0.617 253 A CB -0.678 18.334 19.000 0.020 0.000 0.827 253 A HN 0.675 nan 8.150 nan 0.000 0.443 254 H N -2.789 116.275 119.070 -0.010 0.000 2.476 254 H HA 0.327 4.930 4.556 0.077 0.000 0.292 254 H C 1.862 177.190 175.328 0.001 0.000 1.019 254 H CA 0.714 56.760 56.048 -0.002 0.000 1.330 254 H CB -0.374 29.387 29.762 -0.003 0.000 1.451 254 H HN 0.469 nan 8.280 nan 0.000 0.535 255 E N 0.374 120.341 120.200 -0.388 0.000 2.070 255 E HA -0.183 4.213 4.350 0.077 0.000 0.197 255 E C -0.061 176.510 176.600 -0.049 0.000 1.004 255 E CA 1.626 57.935 56.400 -0.153 0.000 0.805 255 E CB 0.222 29.786 29.700 -0.227 0.000 0.744 255 E HN 0.444 nan 8.360 nan 0.000 0.451 256 D N -2.184 118.182 120.400 -0.056 0.000 2.584 256 D HA 0.082 4.768 4.640 0.077 0.000 0.238 256 D C -2.291 174.031 176.300 0.037 0.000 1.302 256 D CA -1.338 52.674 54.000 0.021 0.000 0.884 256 D CB 1.078 41.928 40.800 0.083 0.000 1.456 256 D HN -0.137 nan 8.370 nan 0.000 0.528 257 P HA -0.032 nan 4.420 nan 0.000 0.226 257 P C 0.012 177.347 177.300 0.060 0.000 1.146 257 P CA 0.776 63.898 63.100 0.037 0.000 0.773 257 P CB 0.467 32.188 31.700 0.034 0.000 0.772 258 D N -2.013 118.424 120.400 0.062 0.000 2.501 258 D HA 0.019 4.706 4.640 0.077 0.000 0.226 258 D C 1.346 177.693 176.300 0.079 0.000 1.198 258 D CA -0.590 53.444 54.000 0.056 0.000 0.830 258 D CB -0.471 40.331 40.800 0.003 0.000 1.014 258 D HN 0.107 nan 8.370 nan 0.000 0.496 259 Y N 2.140 122.421 120.300 -0.032 0.000 2.096 259 Y HA -0.307 4.289 4.550 0.077 0.000 0.278 259 Y C 2.284 178.147 175.900 -0.061 0.000 1.192 259 Y CA 2.419 60.491 58.100 -0.047 0.000 1.143 259 Y CB -0.279 38.143 38.460 -0.064 0.000 0.963 259 Y HN 0.079 nan 8.280 nan 0.000 0.505 260 G N -0.245 108.556 108.800 0.003 0.000 2.422 260 G HA2 -0.234 3.772 3.960 0.077 0.000 0.218 260 G HA3 -0.234 3.772 3.960 0.077 0.000 0.218 260 G C 1.710 176.556 174.900 -0.091 0.000 1.140 260 G CA 0.836 45.793 45.100 -0.239 0.000 0.775 260 G HN 0.503 nan 8.290 nan 0.000 0.545 261 L N 0.012 121.268 121.223 0.056 0.000 2.056 261 L HA 0.065 4.451 4.340 0.077 0.000 0.207 261 L C 2.946 179.867 176.870 0.085 0.000 1.078 261 L CA 1.396 56.312 54.840 0.126 0.000 0.749 261 L CB -0.157 41.945 42.059 0.072 0.000 0.901 261 L HN 0.250 nan 8.230 nan 0.000 0.433 262 R N -0.252 120.245 120.500 -0.005 0.000 2.119 262 R HA -0.201 4.186 4.340 0.077 0.000 0.222 262 R C 1.869 178.160 176.300 -0.015 0.000 1.088 262 R CA 1.788 57.888 56.100 -0.001 0.000 0.984 262 R CB -0.340 29.929 30.300 -0.051 0.000 0.884 262 R HN 0.436 nan 8.270 nan 0.000 0.447 263 D N 0.457 120.748 120.400 -0.181 0.000 2.117 263 D HA -0.214 4.472 4.640 0.077 0.000 0.197 263 D C 1.939 178.213 176.300 -0.044 0.000 0.987 263 D CA 1.156 55.021 54.000 -0.225 0.000 0.829 263 D CB -0.010 40.517 40.800 -0.455 0.000 0.961 263 D HN 0.261 nan 8.370 nan 0.000 0.460 264 L N -0.701 120.539 121.223 0.029 0.000 2.072 264 L HA 0.051 4.437 4.340 0.077 0.000 0.205 264 L C 1.970 178.942 176.870 0.170 0.000 1.079 264 L CA 1.394 56.307 54.840 0.122 0.000 0.752 264 L CB -0.950 41.236 42.059 0.211 0.000 0.906 264 L HN 0.148 nan 8.230 nan 0.000 0.436 265 F N 0.509 120.501 119.950 0.070 0.000 2.095 265 F HA -0.271 4.302 4.527 0.077 0.000 0.298 265 F C 2.336 178.188 175.800 0.085 0.000 1.104 265 F CA 2.014 60.067 58.000 0.088 0.000 1.232 265 F CB -0.358 38.685 39.000 0.071 0.000 0.987 265 F HN 0.242 nan 8.300 nan 0.000 0.475 266 N N 0.703 119.535 118.700 0.220 0.000 2.080 266 N HA -0.150 4.636 4.740 0.077 0.000 0.189 266 N C 2.059 177.589 175.510 0.033 0.000 1.036 266 N CA 1.527 54.648 53.050 0.118 0.000 0.846 266 N CB -1.061 37.498 38.487 0.120 0.000 1.015 266 N HN 0.378 nan 8.380 nan 0.000 0.423 267 A N 1.224 124.064 122.820 0.034 0.000 1.997 267 A HA -0.132 4.234 4.320 0.077 0.000 0.221 267 A C 2.263 179.872 177.584 0.042 0.000 1.172 267 A CA 1.179 53.229 52.037 0.022 0.000 0.645 267 A CB -0.653 18.365 19.000 0.030 0.000 0.813 267 A HN 0.279 nan 8.150 nan 0.000 0.454 268 I N -1.233 119.375 120.570 0.062 0.000 2.703 268 I HA -0.091 4.126 4.170 0.077 0.000 0.259 268 I C 2.777 178.945 176.117 0.085 0.000 1.151 268 I CA 0.733 62.124 61.300 0.152 0.000 1.470 268 I CB -0.193 37.850 38.000 0.072 0.000 1.112 268 I HN 0.345 nan 8.210 nan 0.000 0.437 269 A N 0.718 123.487 122.820 -0.084 0.000 1.968 269 A HA -0.148 4.218 4.320 0.077 0.000 0.217 269 A C 2.192 179.780 177.584 0.007 0.000 1.169 269 A CA 1.945 53.929 52.037 -0.089 0.000 0.638 269 A CB -0.854 18.056 19.000 -0.150 0.000 0.812 269 A HN 0.473 nan 8.150 nan 0.000 0.446 270 T N -4.412 110.141 114.554 -0.002 0.000 3.144 270 T HA 0.414 4.810 4.350 0.077 0.000 0.249 270 T C 1.263 175.903 174.700 -0.100 0.000 1.089 270 T CA 0.963 63.049 62.100 -0.023 0.000 0.989 270 T CB 0.050 68.909 68.868 -0.017 0.000 0.992 270 T HN 1.608 nan 8.240 nan 0.000 0.540 271 G N 2.026 110.742 108.800 -0.141 0.000 2.143 271 G HA2 -0.289 3.717 3.960 0.077 0.000 0.249 271 G HA3 -0.289 3.717 3.960 0.077 0.000 0.249 271 G C 0.242 174.590 174.900 -0.919 0.000 0.981 271 G CA 0.008 44.769 45.100 -0.564 0.000 0.665 271 G HN 0.668 nan 8.290 nan 0.000 0.528 272 N N 0.518 118.961 118.700 -0.427 0.000 3.052 272 N HA 0.316 5.102 4.740 0.077 0.000 0.302 272 N C 0.409 175.830 175.510 -0.147 0.000 1.332 272 N CA -0.758 52.121 53.050 -0.284 0.000 1.129 272 N CB -0.430 37.981 38.487 -0.126 0.000 1.436 272 N HN 0.315 nan 8.380 nan 0.000 0.536 273 Y N 0.556 120.845 120.300 -0.018 0.000 2.881 273 Y HA 0.049 4.645 4.550 0.077 0.000 0.335 273 Y C -1.469 174.395 175.900 -0.060 0.000 1.263 273 Y CA -1.961 56.128 58.100 -0.018 0.000 1.572 273 Y CB -0.868 37.588 38.460 -0.007 0.000 1.237 273 Y HN 0.327 nan 8.280 nan 0.000 0.568 274 P HA 0.320 nan 4.420 nan 0.000 0.276 274 P C -0.479 176.698 177.300 -0.205 0.000 1.261 274 P CA -0.441 62.556 63.100 -0.172 0.000 0.800 274 P CB 1.759 33.348 31.700 -0.185 0.000 1.066 275 S N -0.857 114.505 115.700 -0.563 0.000 2.570 275 S HA 0.674 5.190 4.470 0.077 0.000 0.270 275 S C -2.100 172.253 174.600 -0.412 0.000 1.149 275 S CA -0.560 57.493 58.200 -0.245 0.000 0.837 275 S CB 0.780 63.945 63.200 -0.059 0.000 1.124 275 S HN 0.414 nan 8.310 nan 0.000 0.465 276 W N 1.705 123.117 121.300 0.187 0.000 3.274 276 W HA 0.320 5.025 4.660 0.075 0.000 0.327 276 W C -0.816 175.828 176.519 0.209 0.000 1.172 276 W CA -0.591 56.891 57.345 0.227 0.000 1.217 276 W CB 1.710 31.355 29.460 0.309 0.000 1.376 276 W HN 0.502 nan 8.180 nan 0.000 0.507 277 T N 3.258 118.063 114.554 0.418 0.000 2.909 277 T HA 0.438 4.834 4.350 0.077 0.000 0.286 277 T C -0.640 174.238 174.700 0.297 0.000 1.002 277 T CA -0.453 61.801 62.100 0.257 0.000 1.074 277 T CB 1.562 70.530 68.868 0.167 0.000 0.984 277 T HN 0.204 nan 8.240 nan 0.000 0.495 278 L N 3.347 124.632 121.223 0.103 0.000 2.329 278 L HA 0.654 5.040 4.340 0.077 0.000 0.279 278 L C -1.679 175.155 176.870 -0.060 0.000 1.014 278 L CA -0.496 54.480 54.840 0.226 0.000 0.814 278 L CB 0.527 42.789 42.059 0.338 0.000 1.257 278 L HN 0.591 nan 8.230 nan 0.000 0.424 279 Y N 5.128 125.592 120.300 0.273 0.000 2.665 279 Y HA 0.780 5.378 4.550 0.080 0.000 0.336 279 Y C -0.171 175.873 175.900 0.240 0.000 1.085 279 Y CA -1.178 57.025 58.100 0.171 0.000 1.096 279 Y CB 1.691 40.194 38.460 0.072 0.000 1.301 279 Y HN 0.512 nan 8.280 nan 0.000 0.493 280 I N -0.684 120.060 120.570 0.290 0.000 2.752 280 I HA 0.459 4.675 4.170 0.077 0.000 0.295 280 I C -1.718 174.475 176.117 0.127 0.000 1.219 280 I CA -1.343 60.045 61.300 0.146 0.000 1.030 280 I CB 2.023 39.951 38.000 -0.120 0.000 1.259 280 I HN 0.730 nan 8.210 nan 0.000 0.423 281 Q N 4.171 124.098 119.800 0.212 0.000 2.398 281 Q HA 0.560 4.946 4.340 0.077 0.000 0.251 281 Q C -0.821 175.369 176.000 0.317 0.000 0.999 281 Q CA -0.721 55.272 55.803 0.316 0.000 0.874 281 Q CB 2.448 31.540 28.738 0.589 0.000 1.215 281 Q HN 0.574 nan 8.270 nan 0.000 0.470 282 V N 4.263 124.224 119.914 0.078 0.000 2.498 282 V HA 0.370 4.536 4.120 0.077 0.000 0.279 282 V C 0.053 176.140 176.094 -0.011 0.000 1.048 282 V CA -0.031 62.237 62.300 -0.054 0.000 0.967 282 V CB 1.181 32.745 31.823 -0.432 0.000 0.988 282 V HN 0.763 nan 8.190 nan 0.000 0.473 283 M N 4.743 124.286 119.600 -0.095 0.000 2.324 283 M HA 0.412 4.938 4.480 0.077 0.000 0.288 283 M C -0.032 176.231 176.300 -0.062 0.000 1.097 283 M CA -0.423 54.733 55.300 -0.241 0.000 0.928 283 M CB 2.411 34.387 32.600 -1.040 0.000 1.648 283 M HN 0.857 nan 8.290 nan 0.000 0.460 284 T N 0.375 114.956 114.554 0.045 0.000 2.766 284 T HA 0.302 4.698 4.350 0.077 0.000 0.295 284 T C 0.594 175.399 174.700 0.176 0.000 1.024 284 T CA -0.170 62.031 62.100 0.167 0.000 1.018 284 T CB 0.406 69.384 68.868 0.184 0.000 1.002 284 T HN 0.500 nan 8.240 nan 0.000 0.532 285 F N 0.344 120.321 119.950 0.045 0.000 2.558 285 F HA 0.111 4.685 4.527 0.078 0.000 0.298 285 F C 2.762 178.632 175.800 0.116 0.000 1.119 285 F CA 0.335 58.413 58.000 0.129 0.000 1.451 285 F CB -0.757 38.273 39.000 0.049 0.000 1.091 285 F HN 0.596 nan 8.300 nan 0.000 0.563 286 S N -0.551 115.306 115.700 0.262 0.000 2.404 286 S HA -0.067 4.450 4.470 0.077 0.000 0.223 286 S C 1.770 176.443 174.600 0.122 0.000 1.040 286 S CA 0.576 58.871 58.200 0.159 0.000 0.957 286 S CB -0.317 62.952 63.200 0.115 0.000 0.826 286 S HN 0.384 nan 8.310 nan 0.000 0.491 287 E N 2.044 122.314 120.200 0.116 0.000 2.047 287 E HA -0.022 4.374 4.350 0.077 0.000 0.191 287 E C 2.392 179.041 176.600 0.083 0.000 0.987 287 E CA 0.937 57.397 56.400 0.099 0.000 0.799 287 E CB -0.350 29.425 29.700 0.125 0.000 0.752 287 E HN 0.537 nan 8.360 nan 0.000 0.449 288 A N 1.425 124.260 122.820 0.025 0.000 1.940 288 A HA -0.286 4.080 4.320 0.077 0.000 0.219 288 A C 2.060 179.656 177.584 0.021 0.000 1.176 288 A CA 1.914 53.907 52.037 -0.073 0.000 0.631 288 A CB -0.477 18.471 19.000 -0.086 0.000 0.814 288 A HN 0.206 nan 8.150 nan 0.000 0.446 289 E N 0.273 120.528 120.200 0.091 0.000 2.051 289 E HA -0.151 4.246 4.350 0.077 0.000 0.192 289 E C 1.686 178.331 176.600 0.074 0.000 0.991 289 E CA 1.723 58.179 56.400 0.095 0.000 0.799 289 E CB -0.333 29.433 29.700 0.111 0.000 0.748 289 E HN 0.666 nan 8.360 nan 0.000 0.449 290 I N -0.251 120.363 120.570 0.073 0.000 2.406 290 I HA -0.063 4.153 4.170 0.077 0.000 0.249 290 I C 0.763 176.908 176.117 0.046 0.000 1.122 290 I CA -0.196 61.131 61.300 0.044 0.000 1.431 290 I CB -0.271 37.744 38.000 0.026 0.000 1.087 290 I HN 0.064 nan 8.210 nan 0.000 0.424 291 F N 4.482 124.387 119.950 -0.075 0.000 2.517 291 F HA -0.105 4.472 4.527 0.083 0.000 0.398 291 F C -1.590 174.135 175.800 -0.125 0.000 1.005 291 F CA -1.217 56.727 58.000 -0.093 0.000 1.221 291 F CB 0.173 39.084 39.000 -0.149 0.000 0.936 291 F HN -0.083 nan 8.300 nan 0.000 0.557 292 P HA 0.015 nan 4.420 nan 0.000 0.244 292 P C -0.870 176.115 177.300 -0.526 0.000 1.211 292 P CA 1.071 63.880 63.100 -0.484 0.000 0.760 292 P CB -0.100 31.145 31.700 -0.758 0.000 0.961 293 F N -1.985 118.251 119.950 0.477 0.000 2.685 293 F HA 0.300 4.861 4.527 0.058 0.000 0.315 293 F C 0.378 176.293 175.800 0.191 0.000 1.126 293 F CA -1.871 56.358 58.000 0.380 0.000 0.950 293 F CB 0.180 39.477 39.000 0.495 0.000 1.360 293 F HN -0.457 nan 8.300 nan 0.000 0.469 294 N N 3.125 121.979 118.700 0.256 0.000 2.416 294 N HA 0.153 4.939 4.740 0.077 0.000 0.271 294 N C -2.025 173.325 175.510 -0.268 0.000 1.245 294 N CA -1.576 51.468 53.050 -0.010 0.000 0.940 294 N CB 0.686 39.195 38.487 0.037 0.000 1.175 294 N HN 0.120 nan 8.380 nan 0.000 0.483 295 P HA -0.058 nan 4.420 nan 0.000 0.226 295 P C 0.047 176.883 177.300 -0.774 0.000 1.146 295 P CA 1.104 63.638 63.100 -0.944 0.000 0.773 295 P CB 0.008 30.991 31.700 -1.194 0.000 0.772 296 F N -1.915 117.902 119.950 -0.222 0.000 2.678 296 F HA 0.180 4.755 4.527 0.081 0.000 0.305 296 F C 0.912 176.613 175.800 -0.164 0.000 1.090 296 F CA -1.078 56.785 58.000 -0.228 0.000 1.272 296 F CB -0.619 38.253 39.000 -0.214 0.000 1.060 296 F HN -0.157 nan 8.300 nan 0.000 0.576 297 D N 2.160 122.531 120.400 -0.048 0.000 2.349 297 D HA -0.051 4.635 4.640 0.077 0.000 0.266 297 D C 1.448 177.697 176.300 -0.086 0.000 1.293 297 D CA 0.141 54.118 54.000 -0.038 0.000 0.926 297 D CB 0.807 41.580 40.800 -0.045 0.000 1.090 297 D HN 0.148 nan 8.370 nan 0.000 0.502 298 L N 4.530 125.720 121.223 -0.054 0.000 2.349 298 L HA -0.130 4.256 4.340 0.077 0.000 0.220 298 L C 2.001 178.788 176.870 -0.138 0.000 1.130 298 L CA 1.757 56.528 54.840 -0.115 0.000 0.791 298 L CB -0.814 41.214 42.059 -0.051 0.000 0.918 298 L HN 0.552 nan 8.230 nan 0.000 0.444 299 T N -3.463 111.033 114.554 -0.096 0.000 3.312 299 T HA 0.222 4.619 4.350 0.077 0.000 0.251 299 T C 0.447 175.111 174.700 -0.060 0.000 1.012 299 T CA -0.326 61.712 62.100 -0.103 0.000 0.925 299 T CB -0.347 68.478 68.868 -0.071 0.000 1.049 299 T HN 0.295 nan 8.240 nan 0.000 0.583 300 K N 0.400 120.736 120.400 -0.108 0.000 2.512 300 K HA 0.652 5.018 4.320 0.077 0.000 0.263 300 K C -1.036 175.527 176.600 -0.061 0.000 0.966 300 K CA -1.117 55.154 56.287 -0.025 0.000 0.851 300 K CB 2.819 35.293 32.500 -0.043 0.000 1.395 300 K HN 0.109 nan 8.250 nan 0.000 0.440 301 V N -2.129 117.840 119.914 0.090 0.000 2.881 301 V HA 0.604 4.770 4.120 0.077 0.000 0.316 301 V C -1.235 175.121 176.094 0.436 0.000 1.070 301 V CA -0.837 61.532 62.300 0.115 0.000 0.976 301 V CB 1.246 33.130 31.823 0.101 0.000 1.038 301 V HN 0.652 nan 8.190 nan 0.000 0.446 302 W N 2.359 123.796 121.300 0.228 0.000 2.367 302 W HA 0.540 5.243 4.660 0.071 0.000 0.329 302 W C -2.423 174.369 176.519 0.454 0.000 1.066 302 W CA -2.702 54.859 57.345 0.360 0.000 1.435 302 W CB -0.025 29.501 29.460 0.110 0.000 1.296 302 W HN 0.446 nan 8.180 nan 0.000 0.401 303 P HA -0.129 nan 4.420 nan 0.000 0.259 303 P C 1.097 178.668 177.300 0.452 0.000 1.163 303 P CA 0.994 64.329 63.100 0.392 0.000 0.760 303 P CB 0.370 32.220 31.700 0.249 0.000 0.762 304 H N 2.317 121.514 119.070 0.213 0.000 2.390 304 H HA -0.180 4.426 4.556 0.083 0.000 0.298 304 H C 2.171 177.540 175.328 0.068 0.000 1.106 304 H CA 0.931 57.061 56.048 0.137 0.000 1.297 304 H CB -0.314 29.493 29.762 0.075 0.000 1.375 304 H HN 0.602 nan 8.280 nan 0.000 0.509 305 G N 1.192 110.096 108.800 0.174 0.000 2.529 305 G HA2 -0.296 3.711 3.960 0.077 0.000 0.219 305 G HA3 -0.296 3.711 3.960 0.077 0.000 0.219 305 G C 1.198 176.056 174.900 -0.070 0.000 1.177 305 G CA 1.465 46.591 45.100 0.044 0.000 0.773 305 G HN 0.460 nan 8.290 nan 0.000 0.573 306 D N -0.807 119.484 120.400 -0.181 0.000 2.249 306 D HA 0.014 4.700 4.640 0.077 0.000 0.205 306 D C -0.049 175.728 176.300 -0.871 0.000 0.962 306 D CA 0.656 54.316 54.000 -0.568 0.000 0.860 306 D CB 0.078 40.413 40.800 -0.775 0.000 0.955 306 D HN 0.432 nan 8.370 nan 0.000 0.505 307 Y N 0.665 121.019 120.300 0.091 0.000 2.749 307 Y HA 0.351 4.945 4.550 0.073 0.000 0.343 307 Y C -2.429 173.524 175.900 0.087 0.000 1.015 307 Y CA -2.717 55.440 58.100 0.095 0.000 1.270 307 Y CB 1.361 39.919 38.460 0.163 0.000 1.097 307 Y HN -0.206 nan 8.280 nan 0.000 0.571 308 P HA 0.097 nan 4.420 nan 0.000 0.272 308 P C -0.487 176.817 177.300 0.006 0.000 1.223 308 P CA -0.286 62.828 63.100 0.023 0.000 0.784 308 P CB 1.005 32.719 31.700 0.023 0.000 0.923 309 L N 2.637 123.796 121.223 -0.107 0.000 2.395 309 L HA 0.289 4.675 4.340 0.077 0.000 0.269 309 L C 0.186 177.128 176.870 0.119 0.000 1.133 309 L CA 0.207 55.014 54.840 -0.054 0.000 0.812 309 L CB 0.171 42.046 42.059 -0.307 0.000 1.125 309 L HN 0.233 nan 8.230 nan 0.000 0.452 310 I N 4.415 125.086 120.570 0.169 0.000 2.433 310 I HA 0.380 4.596 4.170 0.077 0.000 0.292 310 I C -2.219 173.915 176.117 0.029 0.000 1.001 310 I CA -1.918 59.447 61.300 0.108 0.000 1.119 310 I CB 1.683 39.717 38.000 0.057 0.000 1.289 310 I HN 0.410 nan 8.210 nan 0.000 0.438 311 P HA 0.126 nan 4.420 nan 0.000 0.276 311 P C 0.153 177.112 177.300 -0.568 0.000 1.253 311 P CA 0.026 62.720 63.100 -0.677 0.000 0.766 311 P CB 1.771 32.955 31.700 -0.861 0.000 0.845 312 V N 3.256 122.999 119.914 -0.285 0.000 2.602 312 V HA 0.380 4.546 4.120 0.077 0.000 0.235 312 V C 1.331 177.509 176.094 0.139 0.000 1.087 312 V CA 1.696 63.990 62.300 -0.011 0.000 1.117 312 V CB -0.617 31.257 31.823 0.085 0.000 0.820 312 V HN 0.795 nan 8.190 nan 0.000 0.490 313 G N -0.686 108.233 108.800 0.197 0.000 2.706 313 G HA2 0.573 4.579 3.960 0.077 0.000 0.307 313 G HA3 0.573 4.579 3.960 0.077 0.000 0.307 313 G C -1.698 173.295 174.900 0.154 0.000 1.307 313 G CA -0.492 44.678 45.100 0.117 0.000 0.790 313 G HN 0.157 nan 8.290 nan 0.000 0.503 314 K N -0.946 119.486 120.400 0.054 0.000 2.281 314 K HA 0.792 5.158 4.320 0.077 0.000 0.242 314 K C -1.104 175.703 176.600 0.345 0.000 0.971 314 K CA -0.636 55.771 56.287 0.200 0.000 0.834 314 K CB 1.750 34.343 32.500 0.156 0.000 1.181 314 K HN 0.251 nan 8.250 nan 0.000 0.435 315 L N 3.344 124.780 121.223 0.355 0.000 2.388 315 L HA 0.433 4.820 4.340 0.077 0.000 0.267 315 L C -1.328 175.719 176.870 0.294 0.000 0.995 315 L CA -1.031 54.018 54.840 0.348 0.000 0.864 315 L CB 1.660 43.934 42.059 0.359 0.000 1.216 315 L HN 0.309 nan 8.230 nan 0.000 0.430 316 V N 4.507 124.408 119.914 -0.022 0.000 2.459 316 V HA 0.441 4.608 4.120 0.077 0.000 0.295 316 V C 0.033 176.011 176.094 -0.193 0.000 1.029 316 V CA -0.471 61.714 62.300 -0.192 0.000 0.874 316 V CB 2.194 33.591 31.823 -0.710 0.000 0.985 316 V HN 0.491 nan 8.190 nan 0.000 0.438 317 L N 5.203 126.445 121.223 0.031 0.000 2.277 317 L HA 0.489 4.875 4.340 0.077 0.000 0.284 317 L C 0.113 176.926 176.870 -0.096 0.000 1.028 317 L CA -0.319 54.543 54.840 0.037 0.000 0.835 317 L CB 0.982 43.181 42.059 0.232 0.000 1.215 317 L HN 0.908 nan 8.230 nan 0.000 0.425 318 N N 2.332 120.879 118.700 -0.254 0.000 2.433 318 N HA 0.214 5.000 4.740 0.077 0.000 0.270 318 N C -0.241 175.092 175.510 -0.294 0.000 1.354 318 N CA -0.774 51.913 53.050 -0.606 0.000 0.889 318 N CB 0.719 38.606 38.487 -1.001 0.000 1.285 318 N HN 0.546 nan 8.380 nan 0.000 0.503 319 R N 0.169 120.631 120.500 -0.063 0.000 2.536 319 R HA 0.363 4.749 4.340 0.077 0.000 0.269 319 R C -1.754 174.615 176.300 0.115 0.000 1.113 319 R CA -0.574 55.556 56.100 0.050 0.000 0.948 319 R CB 0.756 31.137 30.300 0.136 0.000 1.237 319 R HN -0.002 nan 8.270 nan 0.000 0.441 320 N N 4.136 122.883 118.700 0.077 0.000 2.509 320 N HA 0.375 5.162 4.740 0.077 0.000 0.287 320 N C -2.424 173.264 175.510 0.298 0.000 1.121 320 N CA -1.628 51.489 53.050 0.111 0.000 0.977 320 N CB 1.309 39.709 38.487 -0.145 0.000 1.167 320 N HN 0.489 nan 8.380 nan 0.000 0.476 321 P HA 0.033 nan 4.420 nan 0.000 0.271 321 P C 0.859 178.389 177.300 0.383 0.000 1.226 321 P CA -0.158 63.203 63.100 0.435 0.000 0.765 321 P CB 0.880 32.779 31.700 0.333 0.000 0.835 322 V N 2.655 122.753 119.914 0.307 0.000 2.244 322 V HA -0.124 4.042 4.120 0.077 0.000 0.244 322 V C 1.386 177.629 176.094 0.248 0.000 1.042 322 V CA 1.615 64.070 62.300 0.259 0.000 1.006 322 V CB -0.768 31.166 31.823 0.186 0.000 0.641 322 V HN 0.695 nan 8.190 nan 0.000 0.446 323 N N -1.146 117.688 118.700 0.223 0.000 2.479 323 N HA 0.105 4.891 4.740 0.077 0.000 0.261 323 N C 0.357 176.024 175.510 0.261 0.000 0.979 323 N CA -0.396 52.785 53.050 0.218 0.000 0.930 323 N CB 1.710 40.301 38.487 0.174 0.000 1.172 323 N HN 0.306 nan 8.380 nan 0.000 0.499 324 Y N 5.061 125.461 120.300 0.167 0.000 2.128 324 Y HA -0.225 4.371 4.550 0.077 0.000 0.284 324 Y C 1.669 177.674 175.900 0.175 0.000 1.154 324 Y CA 1.738 59.935 58.100 0.160 0.000 1.149 324 Y CB -0.233 38.304 38.460 0.128 0.000 0.976 324 Y HN 0.640 nan 8.280 nan 0.000 0.505 325 F N 0.496 120.534 119.950 0.146 0.000 2.046 325 F HA -0.203 4.370 4.527 0.077 0.000 0.297 325 F C 2.427 178.204 175.800 -0.039 0.000 1.123 325 F CA 2.101 60.123 58.000 0.037 0.000 1.199 325 F CB -1.039 38.022 39.000 0.101 0.000 0.972 325 F HN 0.068 nan 8.300 nan 0.000 0.474 326 A N -0.306 122.604 122.820 0.150 0.000 1.940 326 A HA -0.209 4.157 4.320 0.077 0.000 0.219 326 A C 1.997 179.532 177.584 -0.082 0.000 1.176 326 A CA 2.113 54.156 52.037 0.010 0.000 0.631 326 A CB -0.771 18.301 19.000 0.120 0.000 0.814 326 A HN 0.646 nan 8.150 nan 0.000 0.446 327 E N -1.430 118.756 120.200 -0.023 0.000 2.364 327 E HA 0.115 4.511 4.350 0.077 0.000 0.196 327 E C 1.476 178.058 176.600 -0.030 0.000 0.990 327 E CA 0.608 57.050 56.400 0.070 0.000 0.886 327 E CB 0.369 30.247 29.700 0.296 0.000 0.866 327 E HN 0.420 nan 8.360 nan 0.000 0.493 328 V N 0.292 120.026 119.914 -0.300 0.000 2.870 328 V HA -0.059 4.107 4.120 0.077 0.000 0.232 328 V C 2.038 177.845 176.094 -0.478 0.000 1.161 328 V CA 0.741 62.754 62.300 -0.478 0.000 1.204 328 V CB -0.170 31.084 31.823 -0.948 0.000 1.003 328 V HN 0.008 nan 8.190 nan 0.000 0.499 329 E N 1.169 120.990 120.200 -0.632 0.000 2.086 329 E HA -0.291 4.105 4.350 0.077 0.000 0.200 329 E C 2.100 178.458 176.600 -0.403 0.000 1.012 329 E CA 1.994 58.138 56.400 -0.426 0.000 0.812 329 E CB -0.293 29.166 29.700 -0.402 0.000 0.743 329 E HN 0.636 nan 8.360 nan 0.000 0.453 330 Q N -0.537 118.958 119.800 -0.509 0.000 2.472 330 Q HA 0.094 4.481 4.340 0.077 0.000 0.208 330 Q C 0.226 176.054 176.000 -0.286 0.000 0.958 330 Q CA -0.282 55.286 55.803 -0.391 0.000 0.932 330 Q CB 0.083 28.580 28.738 -0.401 0.000 1.007 330 Q HN 0.302 nan 8.270 nan 0.000 0.508 331 L N 1.121 122.174 121.223 -0.284 0.000 2.559 331 L HA -0.021 4.365 4.340 0.077 0.000 0.282 331 L C -0.305 176.309 176.870 -0.426 0.000 1.232 331 L CA -0.232 54.381 54.840 -0.378 0.000 0.885 331 L CB 0.406 42.250 42.059 -0.358 0.000 1.131 331 L HN 0.053 nan 8.230 nan 0.000 0.498 332 A N 5.317 127.751 122.820 -0.643 0.000 2.411 332 A HA 0.613 4.979 4.320 0.077 0.000 0.285 332 A C -1.176 176.017 177.584 -0.651 0.000 1.129 332 A CA -0.470 51.153 52.037 -0.689 0.000 0.736 332 A CB 0.446 18.934 19.000 -0.853 0.000 1.186 332 A HN 0.473 nan 8.150 nan 0.000 0.445 333 F N 1.204 121.060 119.950 -0.156 0.000 2.388 333 F HA 0.446 5.020 4.527 0.078 0.000 0.358 333 F C -0.407 175.442 175.800 0.083 0.000 1.122 333 F CA -0.693 57.256 58.000 -0.086 0.000 1.056 333 F CB 1.636 40.544 39.000 -0.153 0.000 1.155 333 F HN 0.492 nan 8.300 nan 0.000 0.461 334 D N 5.389 125.913 120.400 0.207 0.000 2.392 334 D HA 0.281 4.967 4.640 0.077 0.000 0.228 334 D C -1.988 174.346 176.300 0.057 0.000 1.074 334 D CA -1.598 52.534 54.000 0.220 0.000 0.838 334 D CB 1.583 42.537 40.800 0.258 0.000 1.067 334 D HN 0.185 nan 8.370 nan 0.000 0.511 335 P HA -0.201 nan 4.420 nan 0.000 0.220 335 P C 1.022 178.342 177.300 0.034 0.000 1.144 335 P CA 0.997 64.055 63.100 -0.071 0.000 0.800 335 P CB 0.106 31.703 31.700 -0.171 0.000 0.772 336 S N -2.210 113.526 115.700 0.059 0.000 2.515 336 S HA -0.054 4.462 4.470 0.077 0.000 0.231 336 S C 0.938 175.585 174.600 0.077 0.000 0.987 336 S CA 0.224 58.471 58.200 0.078 0.000 0.936 336 S CB -1.198 62.057 63.200 0.092 0.000 0.766 336 S HN 0.251 nan 8.310 nan 0.000 0.528 337 N N 1.959 120.709 118.700 0.083 0.000 3.050 337 N HA 0.272 5.058 4.740 0.077 0.000 0.289 337 N C -1.003 174.589 175.510 0.137 0.000 1.209 337 N CA -0.037 53.062 53.050 0.082 0.000 1.154 337 N CB -0.016 38.509 38.487 0.063 0.000 1.444 337 N HN 0.433 nan 8.380 nan 0.000 0.529 338 M N 1.619 121.257 119.600 0.063 0.000 2.167 338 M HA 0.430 4.956 4.480 0.077 0.000 0.333 338 M C -2.400 173.813 176.300 -0.146 0.000 1.030 338 M CA -1.919 53.346 55.300 -0.058 0.000 0.963 338 M CB 1.475 34.025 32.600 -0.084 0.000 1.589 338 M HN 0.039 nan 8.290 nan 0.000 0.431 339 P HA 0.328 nan 4.420 nan 0.000 0.274 339 P C -2.629 174.551 177.300 -0.201 0.000 1.256 339 P CA -1.273 61.704 63.100 -0.205 0.000 0.795 339 P CB -0.590 30.963 31.700 -0.245 0.000 1.038 340 P HA 0.116 nan 4.420 nan 0.000 0.264 340 P C 0.889 178.120 177.300 -0.115 0.000 1.193 340 P CA 1.279 64.326 63.100 -0.088 0.000 0.763 340 P CB -0.093 31.572 31.700 -0.059 0.000 0.810 341 G N 2.584 111.337 108.800 -0.078 0.000 2.428 341 G HA2 -0.150 3.856 3.960 0.077 0.000 0.199 341 G HA3 -0.150 3.856 3.960 0.077 0.000 0.199 341 G C -0.125 174.733 174.900 -0.071 0.000 1.005 341 G CA -0.399 44.665 45.100 -0.060 0.000 0.671 341 G HN 0.473 nan 8.290 nan 0.000 0.485 342 I N 1.324 121.793 120.570 -0.167 0.000 2.465 342 I HA 0.665 4.881 4.170 0.077 0.000 0.291 342 I C -0.374 175.706 176.117 -0.062 0.000 1.014 342 I CA -0.694 60.508 61.300 -0.164 0.000 1.093 342 I CB 2.052 39.743 38.000 -0.514 0.000 1.267 342 I HN 0.092 nan 8.210 nan 0.000 0.431 343 E N 6.538 126.784 120.200 0.077 0.000 2.393 343 E HA 0.473 4.869 4.350 0.077 0.000 0.273 343 E C -2.548 174.209 176.600 0.263 0.000 0.918 343 E CA -1.792 54.692 56.400 0.140 0.000 0.773 343 E CB 3.015 32.813 29.700 0.163 0.000 1.275 343 E HN 0.272 nan 8.360 nan 0.000 0.451 344 P HA 0.032 nan 4.420 nan 0.000 0.286 344 P C -0.624 176.800 177.300 0.207 0.000 1.293 344 P CA -0.261 63.009 63.100 0.282 0.000 0.770 344 P CB 0.688 32.474 31.700 0.143 0.000 1.206 345 S N -2.400 113.325 115.700 0.041 0.000 2.671 345 S HA 0.538 5.054 4.470 0.077 0.000 0.299 345 S C -2.363 172.022 174.600 -0.357 0.000 1.116 345 S CA -1.566 56.556 58.200 -0.130 0.000 0.912 345 S CB 1.128 64.223 63.200 -0.176 0.000 1.130 345 S HN 0.126 nan 8.310 nan 0.000 0.501 346 P HA 0.060 nan 4.420 nan 0.000 0.236 346 P C -0.235 176.806 177.300 -0.431 0.000 1.172 346 P CA 0.313 63.043 63.100 -0.616 0.000 0.759 346 P CB -0.352 30.877 31.700 -0.786 0.000 0.843 347 D N 1.083 121.272 120.400 -0.352 0.000 2.660 347 D HA -0.123 4.563 4.640 0.077 0.000 0.253 347 D C 1.075 177.302 176.300 -0.122 0.000 1.256 347 D CA 0.528 54.457 54.000 -0.118 0.000 0.914 347 D CB 0.569 41.300 40.800 -0.115 0.000 1.137 347 D HN 0.116 nan 8.370 nan 0.000 0.542 348 K N 3.538 123.907 120.400 -0.052 0.000 2.059 348 K HA -0.217 4.150 4.320 0.077 0.000 0.212 348 K C 2.025 178.605 176.600 -0.034 0.000 1.050 348 K CA 1.089 57.356 56.287 -0.034 0.000 0.927 348 K CB -0.056 32.456 32.500 0.020 0.000 0.714 348 K HN 0.527 nan 8.250 nan 0.000 0.447 349 M N 0.513 120.108 119.600 -0.008 0.000 2.059 349 M HA -0.149 4.377 4.480 0.077 0.000 0.259 349 M C 2.401 178.606 176.300 -0.158 0.000 1.072 349 M CA 1.251 56.553 55.300 0.002 0.000 1.117 349 M CB -1.015 31.663 32.600 0.130 0.000 1.320 349 M HN 0.161 nan 8.290 nan 0.000 0.408 350 L N 0.985 121.942 121.223 -0.444 0.000 2.079 350 L HA -0.204 4.182 4.340 0.077 0.000 0.210 350 L C 2.407 179.083 176.870 -0.324 0.000 1.081 350 L CA 1.838 56.189 54.840 -0.815 0.000 0.752 350 L CB -0.903 40.543 42.059 -1.022 0.000 0.896 350 L HN 0.296 nan 8.230 nan 0.000 0.433 351 Q N 0.068 119.745 119.800 -0.205 0.000 2.077 351 Q HA -0.173 4.213 4.340 0.077 0.000 0.206 351 Q C 2.171 178.153 176.000 -0.030 0.000 0.989 351 Q CA 1.895 57.635 55.803 -0.105 0.000 0.853 351 Q CB -1.062 27.615 28.738 -0.102 0.000 0.907 351 Q HN 0.679 nan 8.270 nan 0.000 0.418 352 G N 0.619 109.411 108.800 -0.014 0.000 2.432 352 G HA2 -0.248 3.758 3.960 0.077 0.000 0.219 352 G HA3 -0.248 3.758 3.960 0.077 0.000 0.219 352 G C 1.501 176.482 174.900 0.135 0.000 1.135 352 G CA 0.437 45.585 45.100 0.080 0.000 0.767 352 G HN 0.294 nan 8.290 nan 0.000 0.550 353 R N -0.032 120.490 120.500 0.037 0.000 2.120 353 R HA 0.065 4.451 4.340 0.077 0.000 0.234 353 R C 2.515 178.883 176.300 0.113 0.000 1.123 353 R CA 0.671 56.826 56.100 0.091 0.000 0.975 353 R CB -0.525 29.718 30.300 -0.095 0.000 0.866 353 R HN 0.343 nan 8.270 nan 0.000 0.446 354 L N -0.007 121.258 121.223 0.071 0.000 2.043 354 L HA -0.243 4.143 4.340 0.077 0.000 0.212 354 L C 2.418 179.387 176.870 0.166 0.000 1.075 354 L CA 1.601 56.500 54.840 0.097 0.000 0.752 354 L CB -0.547 41.561 42.059 0.080 0.000 0.891 354 L HN 0.176 nan 8.230 nan 0.000 0.432 355 F N 0.487 120.471 119.950 0.057 0.000 2.147 355 F HA 0.037 4.610 4.527 0.076 0.000 0.291 355 F C 2.462 178.303 175.800 0.069 0.000 1.093 355 F CA 0.829 58.864 58.000 0.059 0.000 1.263 355 F CB -0.520 38.499 39.000 0.032 0.000 1.036 355 F HN -0.063 nan 8.300 nan 0.000 0.481 356 A N 0.584 123.167 122.820 -0.394 0.000 1.849 356 A HA -0.252 4.114 4.320 0.077 0.000 0.217 356 A C 2.103 179.396 177.584 -0.485 0.000 1.202 356 A CA 2.239 53.926 52.037 -0.584 0.000 0.629 356 A CB -1.822 17.087 19.000 -0.152 0.000 0.834 356 A HN 0.570 nan 8.150 nan 0.000 0.447 357 Y N 0.278 120.389 120.300 -0.315 0.000 2.081 357 Y HA -0.148 4.448 4.550 0.077 0.000 0.280 357 Y C -0.044 175.537 175.900 -0.531 0.000 1.163 357 Y CA 2.322 60.192 58.100 -0.384 0.000 1.135 357 Y CB -1.885 36.531 38.460 -0.073 0.000 0.970 357 Y HN 0.319 nan 8.280 nan 0.000 0.498 358 P HA -0.115 nan 4.420 nan 0.000 0.218 358 P C 1.063 178.306 177.300 -0.096 0.000 1.149 358 P CA 2.016 65.224 63.100 0.180 0.000 0.817 358 P CB 0.000 31.849 31.700 0.247 0.000 0.785 359 D N -1.250 118.962 120.400 -0.314 0.000 2.117 359 D HA -0.154 4.532 4.640 0.077 0.000 0.197 359 D C 1.993 178.108 176.300 -0.308 0.000 0.987 359 D CA 1.575 55.355 54.000 -0.367 0.000 0.829 359 D CB -0.835 39.438 40.800 -0.879 0.000 0.961 359 D HN -0.023 nan 8.370 nan 0.000 0.460 360 T N -1.950 112.338 114.554 -0.444 0.000 2.951 360 T HA -0.077 4.319 4.350 0.077 0.000 0.268 360 T C 1.464 175.966 174.700 -0.331 0.000 1.073 360 T CA 1.208 63.092 62.100 -0.361 0.000 1.134 360 T CB -0.375 68.219 68.868 -0.458 0.000 0.884 360 T HN 0.335 nan 8.240 nan 0.000 0.479 361 H N 0.080 118.938 119.070 -0.354 0.000 2.423 361 H HA 0.119 4.721 4.556 0.077 0.000 0.297 361 H C 2.607 177.611 175.328 -0.540 0.000 1.075 361 H CA 1.024 56.694 56.048 -0.631 0.000 1.342 361 H CB 0.117 29.114 29.762 -1.275 0.000 1.395 361 H HN 0.218 nan 8.280 nan 0.000 0.530 362 R N -0.429 119.953 120.500 -0.196 0.000 2.152 362 R HA -0.137 4.249 4.340 0.077 0.000 0.232 362 R C 2.136 178.451 176.300 0.025 0.000 1.117 362 R CA 1.320 57.427 56.100 0.012 0.000 0.981 362 R CB -0.114 30.240 30.300 0.090 0.000 0.870 362 R HN 0.530 nan 8.270 nan 0.000 0.451 363 H N -0.047 118.969 119.070 -0.090 0.000 2.486 363 H HA 0.083 4.685 4.556 0.077 0.000 0.287 363 H C 1.973 177.264 175.328 -0.061 0.000 1.010 363 H CA 0.773 56.784 56.048 -0.062 0.000 1.324 363 H CB 0.398 30.120 29.762 -0.067 0.000 1.446 363 H HN 0.062 nan 8.280 nan 0.000 0.537 364 R N 0.243 120.621 120.500 -0.204 0.000 2.062 364 R HA 0.024 4.411 4.340 0.077 0.000 0.226 364 R C 2.119 178.314 176.300 -0.174 0.000 1.125 364 R CA 1.096 57.065 56.100 -0.218 0.000 0.966 364 R CB 0.122 30.370 30.300 -0.087 0.000 0.861 364 R HN 0.277 nan 8.270 nan 0.000 0.433 365 L N -1.177 119.964 121.223 -0.137 0.000 2.269 365 L HA 0.392 4.778 4.340 0.077 0.000 0.200 365 L C 0.822 177.677 176.870 -0.025 0.000 1.069 365 L CA 0.333 55.123 54.840 -0.083 0.000 0.804 365 L CB 0.314 42.322 42.059 -0.085 0.000 0.987 365 L HN 0.468 nan 8.230 nan 0.000 0.468 366 G N -1.566 107.235 108.800 0.002 0.000 2.333 366 G HA2 0.028 4.034 3.960 0.077 0.000 0.330 366 G HA3 0.028 4.034 3.960 0.077 0.000 0.330 366 G C -2.703 172.296 174.900 0.167 0.000 1.465 366 G CA -0.716 44.419 45.100 0.059 0.000 0.996 366 G HN -0.269 nan 8.290 nan 0.000 0.655 367 P HA -0.084 nan 4.420 nan 0.000 0.216 367 P C 1.055 178.455 177.300 0.167 0.000 1.153 367 P CA 1.463 64.660 63.100 0.161 0.000 0.858 367 P CB 0.008 31.763 31.700 0.092 0.000 0.789 368 N N -1.552 117.209 118.700 0.103 0.000 2.346 368 N HA 0.014 4.800 4.740 0.077 0.000 0.225 368 N C 1.052 176.562 175.510 -0.000 0.000 1.144 368 N CA -0.313 52.748 53.050 0.018 0.000 0.837 368 N CB -0.325 38.165 38.487 0.005 0.000 1.069 368 N HN 0.276 nan 8.380 nan 0.000 0.487 369 Y N -0.402 119.884 120.300 -0.023 0.000 2.151 369 Y HA -0.177 4.419 4.550 0.077 0.000 0.284 369 Y C 1.457 177.315 175.900 -0.069 0.000 1.166 369 Y CA 0.911 58.981 58.100 -0.051 0.000 1.163 369 Y CB -0.645 37.781 38.460 -0.057 0.000 0.974 369 Y HN 0.039 nan 8.280 nan 0.000 0.511 370 L N 0.546 121.305 121.223 -0.774 0.000 2.651 370 L HA -0.197 4.189 4.340 0.077 0.000 0.236 370 L C 2.146 178.880 176.870 -0.227 0.000 1.173 370 L CA 1.244 55.770 54.840 -0.524 0.000 0.843 370 L CB -0.586 41.132 42.059 -0.568 0.000 0.964 370 L HN 0.443 nan 8.230 nan 0.000 0.454 371 Q N -0.616 119.088 119.800 -0.160 0.000 2.384 371 Q HA 0.176 4.563 4.340 0.077 0.000 0.207 371 Q C 0.560 176.521 176.000 -0.065 0.000 0.904 371 Q CA -0.149 55.600 55.803 -0.091 0.000 0.933 371 Q CB 0.539 29.237 28.738 -0.067 0.000 1.077 371 Q HN 0.465 nan 8.270 nan 0.000 0.522 372 I N 2.442 122.978 120.570 -0.056 0.000 2.683 372 I HA -0.076 4.140 4.170 0.077 0.000 0.286 372 I C -1.559 174.513 176.117 -0.075 0.000 1.175 372 I CA -1.388 59.882 61.300 -0.050 0.000 1.429 372 I CB 0.554 38.528 38.000 -0.042 0.000 1.371 372 I HN -0.037 nan 8.210 nan 0.000 0.569 373 P HA -0.258 nan 4.420 nan 0.000 0.216 373 P C 1.723 178.917 177.300 -0.177 0.000 1.167 373 P CA 1.201 64.211 63.100 -0.151 0.000 0.933 373 P CB 0.103 31.705 31.700 -0.162 0.000 0.793 374 V N -0.549 119.277 119.914 -0.147 0.000 2.660 374 V HA -0.218 3.949 4.120 0.077 0.000 0.257 374 V C 1.622 177.717 176.094 0.002 0.000 1.088 374 V CA 2.050 64.294 62.300 -0.092 0.000 1.106 374 V CB -1.004 30.798 31.823 -0.035 0.000 0.686 374 V HN 0.145 nan 8.190 nan 0.000 0.481 375 N N -1.529 117.144 118.700 -0.045 0.000 2.356 375 N HA 0.057 4.843 4.740 0.077 0.000 0.178 375 N C 0.683 176.197 175.510 0.006 0.000 1.075 375 N CA 0.485 53.506 53.050 -0.049 0.000 0.889 375 N CB -0.167 38.273 38.487 -0.078 0.000 0.999 375 N HN 0.467 nan 8.380 nan 0.000 0.464 376 C N 3.936 123.244 119.300 0.013 0.000 2.642 376 C HA 0.145 4.651 4.460 0.077 0.000 0.420 376 C C -1.878 173.233 174.990 0.200 0.000 1.349 376 C CA -0.984 58.057 59.018 0.037 0.000 1.821 376 C CB 0.144 27.879 27.740 -0.009 0.000 2.637 376 C HN 0.231 nan 8.230 nan 0.000 0.605 377 P HA 0.143 nan 4.420 nan 0.000 0.225 377 P C 0.103 177.523 177.300 0.201 0.000 1.813 377 P CA -0.017 63.221 63.100 0.230 0.000 1.013 377 P CB -0.806 30.945 31.700 0.085 0.000 1.961 378 Y N 0.408 120.714 120.300 0.011 0.000 2.384 378 Y HA -0.144 4.452 4.550 0.077 0.000 0.289 378 Y C 1.751 177.629 175.900 -0.037 0.000 1.152 378 Y CA 0.515 58.580 58.100 -0.058 0.000 1.258 378 Y CB -0.600 37.773 38.460 -0.144 0.000 0.979 378 Y HN -0.067 nan 8.280 nan 0.000 0.549 379 R N 1.229 121.465 120.500 -0.439 0.000 2.193 379 R HA 0.244 4.630 4.340 0.077 0.000 0.213 379 R C 1.011 177.221 176.300 -0.150 0.000 1.055 379 R CA 0.745 56.615 56.100 -0.383 0.000 0.995 379 R CB -0.232 29.850 30.300 -0.364 0.000 0.893 379 R HN 0.479 nan 8.270 nan 0.000 0.459 380 A N 1.108 123.883 122.820 -0.076 0.000 2.420 380 A HA 0.598 4.964 4.320 0.077 0.000 0.291 380 A C -0.453 177.109 177.584 -0.035 0.000 1.228 380 A CA -0.498 51.510 52.037 -0.047 0.000 0.933 380 A CB 0.747 19.730 19.000 -0.030 0.000 1.428 380 A HN 0.089 nan 8.150 nan 0.000 0.493 381 R N -0.309 120.169 120.500 -0.036 0.000 2.467 381 R HA 0.473 4.859 4.340 0.077 0.000 0.299 381 R C -1.883 174.388 176.300 -0.047 0.000 1.120 381 R CA -0.239 55.838 56.100 -0.037 0.000 0.940 381 R CB 0.632 30.908 30.300 -0.039 0.000 1.161 381 R HN 0.403 nan 8.270 nan 0.000 0.506 382 V N 3.898 123.784 119.914 -0.048 0.000 2.403 382 V HA 0.464 4.630 4.120 0.077 0.000 0.265 382 V C 0.146 176.187 176.094 -0.089 0.000 1.034 382 V CA 0.390 62.651 62.300 -0.065 0.000 1.036 382 V CB 0.499 32.285 31.823 -0.062 0.000 1.032 382 V HN 0.835 nan 8.190 nan 0.000 0.478 383 A N 5.493 128.245 122.820 -0.113 0.000 2.411 383 A HA 0.827 5.193 4.320 0.077 0.000 0.285 383 A C -0.310 177.130 177.584 -0.239 0.000 1.129 383 A CA -0.623 51.314 52.037 -0.166 0.000 0.736 383 A CB 1.099 20.014 19.000 -0.140 0.000 1.186 383 A HN 0.961 nan 8.150 nan 0.000 0.445 384 N N -0.315 118.186 118.700 -0.333 0.000 3.526 384 N HA 0.365 5.152 4.740 0.077 0.000 0.328 384 N C -0.938 174.187 175.510 -0.642 0.000 1.601 384 N CA -0.639 52.150 53.050 -0.434 0.000 0.834 384 N CB 0.292 38.676 38.487 -0.172 0.000 1.983 384 N HN 0.175 nan 8.380 nan 0.000 0.579 385 Y N -0.682 119.578 120.300 -0.066 0.000 2.720 385 Y HA 0.430 5.026 4.550 0.077 0.000 0.277 385 Y C -0.238 175.668 175.900 0.009 0.000 1.144 385 Y CA -0.430 57.663 58.100 -0.013 0.000 1.221 385 Y CB 0.275 38.744 38.460 0.015 0.000 1.163 385 Y HN 0.237 nan 8.280 nan 0.000 0.537 386 Q N 1.237 121.063 119.800 0.044 0.000 2.271 386 Q HA 0.549 4.935 4.340 0.077 0.000 0.258 386 Q C -0.111 175.899 176.000 0.018 0.000 0.936 386 Q CA -0.676 55.153 55.803 0.043 0.000 0.909 386 Q CB 1.691 30.439 28.738 0.017 0.000 1.253 386 Q HN 0.216 nan 8.270 nan 0.000 0.440 387 R N 1.571 122.090 120.500 0.033 0.000 2.922 387 R HA 0.418 4.804 4.340 0.077 0.000 0.256 387 R C -0.504 175.807 176.300 0.019 0.000 1.138 387 R CA -0.758 55.354 56.100 0.020 0.000 0.995 387 R CB 0.797 31.116 30.300 0.031 0.000 1.226 387 R HN 0.670 nan 8.270 nan 0.000 0.481 388 D N -0.246 120.161 120.400 0.013 0.000 3.254 388 D HA -0.189 4.498 4.640 0.077 0.000 0.216 388 D C 0.316 176.625 176.300 0.014 0.000 1.556 388 D CA 2.311 56.319 54.000 0.013 0.000 1.105 388 D CB -0.964 39.847 40.800 0.018 0.000 0.682 388 D HN 0.943 nan 8.370 nan 0.000 0.810 389 G N -1.662 107.149 108.800 0.019 0.000 2.712 389 G HA2 0.197 4.203 3.960 0.077 0.000 0.686 389 G HA3 0.197 4.203 3.960 0.077 0.000 0.686 389 G C -2.822 172.090 174.900 0.020 0.000 1.181 389 G CA -0.464 44.650 45.100 0.023 0.000 0.762 389 G HN 0.539 nan 8.290 nan 0.000 0.641 390 P HA 0.256 nan 4.420 nan 0.000 0.266 390 P C 0.809 178.120 177.300 0.017 0.000 1.195 390 P CA 0.326 63.438 63.100 0.019 0.000 0.768 390 P CB 0.407 32.119 31.700 0.021 0.000 0.838 391 M N -0.959 118.649 119.600 0.012 0.000 2.350 391 M HA -0.167 4.360 4.480 0.077 0.000 0.190 391 M C -0.338 175.966 176.300 0.007 0.000 0.710 391 M CA 0.219 55.525 55.300 0.011 0.000 0.495 391 M CB -2.491 30.118 32.600 0.015 0.000 1.136 391 M HN 0.398 nan 8.290 nan 0.000 0.901 392 C N 3.077 122.379 119.300 0.003 0.000 2.520 392 C HA 0.347 4.853 4.460 0.077 0.000 0.369 392 C C 1.096 176.082 174.990 -0.006 0.000 1.244 392 C CA -0.531 58.486 59.018 -0.003 0.000 1.677 392 C CB -0.345 27.393 27.740 -0.002 0.000 2.324 392 C HN 0.550 nan 8.230 nan 0.000 0.557 393 M N 5.249 124.842 119.600 -0.012 0.000 2.219 393 M HA 0.450 4.976 4.480 0.077 0.000 0.280 393 M C 0.741 177.029 176.300 -0.019 0.000 1.189 393 M CA -0.193 55.098 55.300 -0.014 0.000 1.010 393 M CB 0.115 32.704 32.600 -0.018 0.000 1.422 393 M HN 0.801 nan 8.290 nan 0.000 0.504 394 M N 0.429 120.018 119.600 -0.019 0.000 7.319 394 M HA -0.302 4.224 4.480 0.077 0.000 0.173 394 M C 0.515 176.805 176.300 -0.018 0.000 0.480 394 M CA 1.820 57.107 55.300 -0.021 0.000 1.311 394 M CB -1.002 31.582 32.600 -0.027 0.000 0.421 394 M HN 0.876 nan 8.290 nan 0.000 0.185 395 D N -0.339 120.049 120.400 -0.020 0.000 2.360 395 D HA 0.104 4.790 4.640 0.077 0.000 0.210 395 D C 0.443 176.732 176.300 -0.018 0.000 1.047 395 D CA 0.873 54.863 54.000 -0.017 0.000 0.854 395 D CB -0.216 40.574 40.800 -0.017 0.000 0.936 395 D HN 0.669 nan 8.370 nan 0.000 0.514 396 N N 0.841 119.527 118.700 -0.023 0.000 2.815 396 N HA -0.241 4.545 4.740 0.077 0.000 0.248 396 N C -0.552 174.940 175.510 -0.029 0.000 1.110 396 N CA 1.059 54.096 53.050 -0.023 0.000 0.699 396 N CB -1.744 36.736 38.487 -0.012 0.000 1.040 396 N HN 0.385 nan 8.380 nan 0.000 0.555 397 Q N -2.321 117.456 119.800 -0.039 0.000 2.480 397 Q HA -0.200 4.186 4.340 0.077 0.000 0.265 397 Q C 1.106 177.087 176.000 -0.032 0.000 1.072 397 Q CA 2.062 57.836 55.803 -0.049 0.000 1.018 397 Q CB -1.439 27.252 28.738 -0.077 0.000 1.433 397 Q HN 1.023 nan 8.270 nan 0.000 0.513 398 G N -1.265 107.522 108.800 -0.021 0.000 2.661 398 G HA2 -0.377 3.629 3.960 0.077 0.000 0.327 398 G HA3 -0.377 3.629 3.960 0.077 0.000 0.327 398 G C 0.659 175.554 174.900 -0.007 0.000 1.320 398 G CA 0.296 45.389 45.100 -0.012 0.000 0.997 398 G HN 0.941 nan 8.290 nan 0.000 0.543 399 G N 0.517 109.315 108.800 -0.004 0.000 3.042 399 G HA2 0.592 4.598 3.960 0.077 0.000 0.212 399 G HA3 0.592 4.598 3.960 0.077 0.000 0.212 399 G C 0.946 175.849 174.900 0.006 0.000 1.166 399 G CA 1.226 46.326 45.100 0.000 0.000 0.767 399 G HN 1.854 nan 8.290 nan 0.000 0.546 400 A N 1.064 123.886 122.820 0.004 0.000 2.586 400 A HA 0.397 4.763 4.320 0.077 0.000 0.231 400 A C -1.821 175.793 177.584 0.049 0.000 1.055 400 A CA -0.499 51.547 52.037 0.015 0.000 0.756 400 A CB -0.150 18.840 19.000 -0.017 0.000 0.988 400 A HN 0.200 nan 8.150 nan 0.000 0.509 401 P HA -0.001 nan 4.420 nan 0.000 0.264 401 P C 0.135 177.629 177.300 0.323 0.000 1.183 401 P CA 0.554 63.776 63.100 0.202 0.000 0.763 401 P CB 0.361 32.165 31.700 0.172 0.000 0.807 402 N N 1.397 120.337 118.700 0.400 0.000 2.236 402 N HA -0.020 4.766 4.740 0.077 0.000 0.196 402 N C -0.201 175.636 175.510 0.545 0.000 1.114 402 N CA 0.014 53.323 53.050 0.432 0.000 0.859 402 N CB -0.418 38.213 38.487 0.240 0.000 0.982 402 N HN 0.376 nan 8.380 nan 0.000 0.493 403 Y N -1.690 118.724 120.300 0.190 0.000 2.528 403 Y HA 0.716 5.312 4.550 0.077 0.000 0.335 403 Y C -1.312 174.378 175.900 -0.351 0.000 1.093 403 Y CA -2.612 55.466 58.100 -0.037 0.000 1.134 403 Y CB 0.534 38.984 38.460 -0.016 0.000 1.253 403 Y HN -0.033 nan 8.280 nan 0.000 0.478 404 Y N 3.709 123.647 120.300 -0.604 0.000 2.396 404 Y HA 0.629 5.225 4.550 0.077 0.000 0.332 404 Y C -2.578 173.127 175.900 -0.325 0.000 1.034 404 Y CA -2.636 55.005 58.100 -0.764 0.000 1.057 404 Y CB 1.463 39.246 38.460 -1.128 0.000 1.220 404 Y HN 0.815 nan 8.280 nan 0.000 0.440 405 P HA 0.420 nan 4.420 nan 0.000 0.277 405 P C -1.598 175.374 177.300 -0.546 0.000 1.276 405 P CA -0.339 62.210 63.100 -0.919 0.000 0.788 405 P CB 1.408 32.648 31.700 -0.767 0.000 1.114 406 N N -3.364 115.082 118.700 -0.424 0.000 3.106 406 N HA 0.304 5.090 4.740 0.077 0.000 0.253 406 N C -0.794 174.670 175.510 -0.076 0.000 1.506 406 N CA -0.873 51.960 53.050 -0.361 0.000 0.876 406 N CB 0.551 38.603 38.487 -0.724 0.000 1.452 406 N HN 0.060 nan 8.380 nan 0.000 0.542 407 S N -0.782 114.962 115.700 0.074 0.000 2.601 407 S HA 0.336 4.853 4.470 0.077 0.000 0.244 407 S C -0.919 173.483 174.600 -0.330 0.000 1.001 407 S CA -0.381 57.734 58.200 -0.142 0.000 0.984 407 S CB -0.627 62.426 63.200 -0.245 0.000 0.842 407 S HN 0.470 nan 8.310 nan 0.000 0.474 408 F N 1.817 121.767 119.950 0.000 0.000 2.893 408 F HA 0.295 4.868 4.527 0.077 0.000 0.340 408 F C 0.735 176.557 175.800 0.037 0.000 1.300 408 F CA -0.916 57.104 58.000 0.032 0.000 1.227 408 F CB -0.447 38.591 39.000 0.062 0.000 1.044 408 F HN -0.048 nan 8.300 nan 0.000 0.512 409 S N 0.722 116.500 115.700 0.129 0.000 3.405 409 S HA -0.094 4.422 4.470 0.077 0.000 0.373 409 S C 0.305 174.988 174.600 0.138 0.000 0.939 409 S CA 0.354 58.621 58.200 0.112 0.000 1.295 409 S CB -1.430 61.817 63.200 0.079 0.000 0.919 409 S HN 0.643 nan 8.310 nan 0.000 0.535 410 A N 1.340 124.273 122.820 0.187 0.000 2.311 410 A HA 0.843 5.209 4.320 0.077 0.000 0.334 410 A C -2.413 175.300 177.584 0.214 0.000 1.139 410 A CA -2.353 49.805 52.037 0.201 0.000 0.830 410 A CB 0.248 19.459 19.000 0.352 0.000 1.234 410 A HN 0.239 nan 8.150 nan 0.000 0.483 411 P HA -0.076 nan 4.420 nan 0.000 0.251 411 P C -0.291 177.064 177.300 0.091 0.000 1.116 411 P CA 1.116 64.203 63.100 -0.023 0.000 0.776 411 P CB 0.075 31.606 31.700 -0.283 0.000 0.701 412 E N 1.392 121.660 120.200 0.112 0.000 2.292 412 E HA 0.218 4.614 4.350 0.077 0.000 0.258 412 E C 0.903 177.622 176.600 0.198 0.000 1.115 412 E CA -0.543 55.983 56.400 0.211 0.000 0.929 412 E CB 0.469 30.286 29.700 0.194 0.000 1.161 412 E HN 0.578 nan 8.360 nan 0.000 0.453 413 H N 0.090 119.248 119.070 0.146 0.000 2.023 413 H HA 0.178 4.780 4.556 0.077 0.000 0.345 413 H C -0.329 175.029 175.328 0.050 0.000 2.037 413 H CA -0.051 56.057 56.048 0.101 0.000 1.367 413 H CB 0.520 30.364 29.762 0.137 0.000 1.630 413 H HN 0.111 nan 8.280 nan 0.000 0.505 414 Q N -0.523 119.226 119.800 -0.086 0.000 4.160 414 Q HA 0.118 4.505 4.340 0.077 0.000 0.159 414 Q C -2.256 173.618 176.000 -0.210 0.000 0.806 414 Q CA -1.053 54.657 55.803 -0.156 0.000 0.820 414 Q CB 1.169 29.881 28.738 -0.043 0.000 1.555 414 Q HN 0.593 nan 8.270 nan 0.000 0.430 415 P HA -0.269 nan 4.420 nan 0.000 0.218 415 P C 1.482 178.727 177.300 -0.093 0.000 1.154 415 P CA 2.326 65.293 63.100 -0.223 0.000 0.872 415 P CB 0.138 31.699 31.700 -0.232 0.000 0.790 416 S N -0.371 115.276 115.700 -0.090 0.000 2.392 416 S HA -0.183 4.334 4.470 0.077 0.000 0.232 416 S C 1.567 176.151 174.600 -0.028 0.000 1.041 416 S CA 1.279 59.451 58.200 -0.047 0.000 1.026 416 S CB -1.388 61.784 63.200 -0.045 0.000 0.845 416 S HN 0.202 nan 8.310 nan 0.000 0.465 417 A N 1.252 124.053 122.820 -0.031 0.000 3.260 417 A HA 0.684 5.050 4.320 0.077 0.000 0.268 417 A C -0.016 177.573 177.584 0.008 0.000 1.491 417 A CA -0.569 51.460 52.037 -0.013 0.000 1.181 417 A CB -0.424 18.564 19.000 -0.019 0.000 1.137 417 A HN 0.524 nan 8.150 nan 0.000 0.642 418 L N -0.292 120.943 121.223 0.019 0.000 2.332 418 L HA 0.438 4.824 4.340 0.077 0.000 0.269 418 L C -0.141 176.762 176.870 0.055 0.000 1.016 418 L CA -1.003 53.861 54.840 0.040 0.000 0.809 418 L CB 1.747 43.830 42.059 0.040 0.000 1.280 418 L HN 0.380 nan 8.230 nan 0.000 0.447 419 E N 0.170 120.408 120.200 0.063 0.000 2.344 419 E HA 0.059 4.455 4.350 0.077 0.000 0.270 419 E C -0.664 175.992 176.600 0.094 0.000 1.021 419 E CA 0.011 56.461 56.400 0.084 0.000 0.887 419 E CB 0.349 30.094 29.700 0.074 0.000 0.997 419 E HN 0.288 nan 8.360 nan 0.000 0.429 420 H N 2.897 122.003 119.070 0.061 0.000 2.886 420 H HA 0.079 4.681 4.556 0.077 0.000 0.329 420 H C -0.353 175.022 175.328 0.078 0.000 1.044 420 H CA -0.467 55.614 56.048 0.055 0.000 1.456 420 H CB 0.473 30.272 29.762 0.061 0.000 1.464 420 H HN 0.380 nan 8.280 nan 0.000 0.573 421 R N 3.593 123.737 120.500 -0.594 0.000 2.441 421 R HA 0.428 4.814 4.340 0.077 0.000 0.284 421 R C -0.683 175.272 176.300 -0.575 0.000 1.070 421 R CA -0.623 55.227 56.100 -0.417 0.000 1.047 421 R CB 0.790 30.980 30.300 -0.183 0.000 1.016 421 R HN 0.590 nan 8.270 nan 0.000 0.477 422 T N 0.337 114.795 114.554 -0.160 0.000 2.916 422 T HA 0.277 4.674 4.350 0.077 0.000 0.292 422 T C -1.245 173.433 174.700 -0.037 0.000 1.064 422 T CA -0.790 61.275 62.100 -0.058 0.000 1.011 422 T CB 1.481 70.430 68.868 0.134 0.000 1.152 422 T HN 0.719 nan 8.240 nan 0.000 0.510 423 H N -0.229 118.634 119.070 -0.346 0.000 2.572 423 H HA 0.692 5.294 4.556 0.077 0.000 0.359 423 H C -1.742 173.218 175.328 -0.614 0.000 1.134 423 H CA -0.797 55.092 56.048 -0.265 0.000 1.187 423 H CB 0.709 30.386 29.762 -0.142 0.000 1.597 423 H HN 0.485 nan 8.280 nan 0.000 0.524 424 F N 1.671 121.336 119.950 -0.475 0.000 2.613 424 F HA 0.536 5.108 4.527 0.076 0.000 0.310 424 F C -0.200 175.381 175.800 -0.366 0.000 1.085 424 F CA -0.724 57.124 58.000 -0.253 0.000 0.945 424 F CB 2.445 41.376 39.000 -0.115 0.000 1.298 424 F HN 0.493 nan 8.300 nan 0.000 0.455 425 S N 0.311 116.045 115.700 0.057 0.000 2.588 425 S HA 0.914 5.430 4.470 0.077 0.000 0.275 425 S C -0.724 173.942 174.600 0.111 0.000 1.130 425 S CA -0.016 58.219 58.200 0.058 0.000 0.855 425 S CB 1.917 65.183 63.200 0.110 0.000 1.116 425 S HN 1.526 nan 8.310 nan 0.000 0.472 426 G N 2.003 110.877 108.800 0.124 0.000 2.348 426 G HA2 0.125 4.131 3.960 0.077 0.000 0.606 426 G HA3 0.125 4.131 3.960 0.077 0.000 0.606 426 G C -2.014 173.013 174.900 0.212 0.000 1.466 426 G CA -0.981 44.226 45.100 0.179 0.000 0.950 426 G HN 0.613 nan 8.290 nan 0.000 0.657 427 D N 0.875 121.412 120.400 0.228 0.000 2.356 427 D HA 0.208 4.894 4.640 0.077 0.000 0.272 427 D C 1.261 177.637 176.300 0.128 0.000 1.337 427 D CA 0.212 54.293 54.000 0.136 0.000 0.970 427 D CB 1.280 42.125 40.800 0.075 0.000 1.092 427 D HN 0.351 nan 8.370 nan 0.000 0.516 428 V N 4.126 124.096 119.914 0.094 0.000 2.555 428 V HA -0.126 4.040 4.120 0.077 0.000 0.299 428 V C 0.760 176.793 176.094 -0.101 0.000 1.012 428 V CA 1.088 63.422 62.300 0.058 0.000 1.180 428 V CB -0.668 31.170 31.823 0.026 0.000 0.887 428 V HN 0.609 nan 8.190 nan 0.000 0.476 429 Q N 4.659 124.289 119.800 -0.283 0.000 2.841 429 Q HA 0.526 4.912 4.340 0.077 0.000 0.309 429 Q C -1.040 174.624 176.000 -0.560 0.000 0.868 429 Q CA -1.217 54.293 55.803 -0.488 0.000 0.760 429 Q CB 1.577 29.933 28.738 -0.636 0.000 1.454 429 Q HN 0.471 nan 8.270 nan 0.000 0.449 430 R N 0.910 121.170 120.500 -0.400 0.000 2.408 430 R HA 0.335 4.722 4.340 0.077 0.000 0.308 430 R C -1.078 175.093 176.300 -0.215 0.000 1.210 430 R CA -0.177 55.803 56.100 -0.198 0.000 1.115 430 R CB -0.058 30.183 30.300 -0.098 0.000 1.127 430 R HN 0.278 nan 8.270 nan 0.000 0.523 431 F N 1.571 121.530 119.950 0.015 0.000 2.445 431 F HA 0.081 4.654 4.527 0.077 0.000 0.359 431 F C 1.126 176.942 175.800 0.027 0.000 1.101 431 F CA -0.792 57.222 58.000 0.024 0.000 1.177 431 F CB 0.320 39.339 39.000 0.031 0.000 1.110 431 F HN 0.361 nan 8.300 nan 0.000 0.522 432 N N 1.440 120.248 118.700 0.179 0.000 2.434 432 N HA -0.003 4.784 4.740 0.077 0.000 0.268 432 N C 0.629 176.212 175.510 0.121 0.000 1.256 432 N CA 0.270 53.391 53.050 0.117 0.000 0.914 432 N CB 0.668 39.203 38.487 0.080 0.000 1.088 432 N HN 0.583 nan 8.380 nan 0.000 0.478 433 S N 2.477 118.237 115.700 0.100 0.000 2.539 433 S HA 0.201 4.717 4.470 0.077 0.000 0.221 433 S C 1.754 176.386 174.600 0.053 0.000 0.987 433 S CA 0.051 58.299 58.200 0.081 0.000 0.929 433 S CB 0.015 63.263 63.200 0.081 0.000 0.832 433 S HN 0.555 nan 8.310 nan 0.000 0.492 434 A N 3.312 126.160 122.820 0.046 0.000 1.915 434 A HA -0.208 4.159 4.320 0.077 0.000 0.220 434 A C 1.192 178.781 177.584 0.008 0.000 1.198 434 A CA 1.992 54.041 52.037 0.021 0.000 0.647 434 A CB -1.017 17.994 19.000 0.018 0.000 0.825 434 A HN 0.797 nan 8.150 nan 0.000 0.456 435 N N -0.009 118.703 118.700 0.020 0.000 2.908 435 N HA 0.386 5.172 4.740 0.077 0.000 0.316 435 N C -1.237 174.291 175.510 0.029 0.000 1.619 435 N CA -0.096 52.962 53.050 0.014 0.000 1.045 435 N CB 0.616 39.113 38.487 0.016 0.000 1.357 435 N HN 0.187 nan 8.380 nan 0.000 0.501 436 D N 0.913 121.328 120.400 0.027 0.000 2.676 436 D HA 0.040 4.726 4.640 0.077 0.000 0.239 436 D C -0.676 175.644 176.300 0.034 0.000 1.213 436 D CA 0.192 54.223 54.000 0.052 0.000 0.835 436 D CB -0.332 40.500 40.800 0.052 0.000 1.009 436 D HN 0.359 nan 8.370 nan 0.000 0.479 437 D N 1.123 121.535 120.400 0.019 0.000 4.494 437 D HA -0.152 4.534 4.640 0.077 0.000 0.243 437 D C -0.941 175.297 176.300 -0.104 0.000 1.082 437 D CA 0.096 54.095 54.000 -0.002 0.000 1.170 437 D CB -0.861 40.001 40.800 0.103 0.000 0.792 437 D HN 0.140 nan 8.370 nan 0.000 0.376 438 N N 2.750 121.395 118.700 -0.093 0.000 2.546 438 N HA 0.227 5.013 4.740 0.077 0.000 0.286 438 N C 1.151 176.582 175.510 -0.132 0.000 1.259 438 N CA 0.498 53.469 53.050 -0.132 0.000 0.939 438 N CB 0.805 39.222 38.487 -0.117 0.000 1.243 438 N HN 0.418 nan 8.380 nan 0.000 0.511 439 V N -5.139 114.706 119.914 -0.115 0.000 3.155 439 V HA 0.124 4.291 4.120 0.077 0.000 0.225 439 V C 1.796 177.860 176.094 -0.051 0.000 1.462 439 V CA 0.233 62.490 62.300 -0.072 0.000 1.270 439 V CB -0.171 31.635 31.823 -0.028 0.000 1.112 439 V HN -0.018 nan 8.190 nan 0.000 0.479 440 T N 1.115 115.651 114.554 -0.031 0.000 2.516 440 T HA -0.299 4.098 4.350 0.077 0.000 0.261 440 T C 1.910 176.600 174.700 -0.016 0.000 1.130 440 T CA 3.052 65.173 62.100 0.035 0.000 1.193 440 T CB -0.534 68.439 68.868 0.175 0.000 0.864 440 T HN 0.610 nan 8.240 nan 0.000 0.410 441 Q N 0.107 119.819 119.800 -0.148 0.000 2.181 441 Q HA -0.099 4.287 4.340 0.077 0.000 0.205 441 Q C 2.515 178.328 176.000 -0.312 0.000 0.980 441 Q CA 1.178 56.861 55.803 -0.199 0.000 0.862 441 Q CB -0.381 28.181 28.738 -0.294 0.000 0.905 441 Q HN 0.393 nan 8.270 nan 0.000 0.429 442 V N 0.421 120.094 119.914 -0.402 0.000 2.453 442 V HA -0.232 3.934 4.120 0.077 0.000 0.247 442 V C 2.254 178.472 176.094 0.206 0.000 1.048 442 V CA 1.549 63.760 62.300 -0.148 0.000 1.049 442 V CB -0.559 31.220 31.823 -0.074 0.000 0.672 442 V HN 0.283 nan 8.190 nan 0.000 0.457 443 R N 0.163 120.749 120.500 0.144 0.000 2.097 443 R HA -0.241 4.145 4.340 0.077 0.000 0.236 443 R C 2.656 179.096 176.300 0.234 0.000 1.135 443 R CA 2.401 58.633 56.100 0.220 0.000 0.934 443 R CB -0.743 29.655 30.300 0.163 0.000 0.846 443 R HN 0.613 nan 8.270 nan 0.000 0.431 444 T N -0.545 114.116 114.554 0.178 0.000 2.684 444 T HA -0.223 4.173 4.350 0.077 0.000 0.267 444 T C 1.703 176.510 174.700 0.178 0.000 1.036 444 T CA 1.641 63.831 62.100 0.151 0.000 1.148 444 T CB -0.433 68.517 68.868 0.137 0.000 0.863 444 T HN 0.344 nan 8.240 nan 0.000 0.436 445 F N 0.561 120.578 119.950 0.112 0.000 2.091 445 F HA -0.119 4.448 4.527 0.067 0.000 0.299 445 F C 2.088 177.954 175.800 0.110 0.000 1.103 445 F CA 1.800 59.885 58.000 0.141 0.000 1.228 445 F CB -0.963 38.184 39.000 0.245 0.000 0.984 445 F HN 0.300 nan 8.300 nan 0.000 0.477 446 Y N 0.702 121.005 120.300 0.005 0.000 2.145 446 Y HA -0.188 4.394 4.550 0.053 0.000 0.286 446 Y C 1.947 177.689 175.900 -0.263 0.000 1.145 446 Y CA 2.306 60.287 58.100 -0.200 0.000 1.148 446 Y CB -0.403 38.015 38.460 -0.070 0.000 0.981 446 Y HN 0.142 nan 8.280 nan 0.000 0.507 447 L N -1.195 119.936 121.223 -0.152 0.000 2.408 447 L HA 0.022 4.408 4.340 0.077 0.000 0.215 447 L C 2.174 178.928 176.870 -0.192 0.000 1.081 447 L CA 0.483 55.177 54.840 -0.243 0.000 0.840 447 L CB -0.253 41.742 42.059 -0.106 0.000 1.002 447 L HN -0.044 nan 8.230 nan 0.000 0.468 448 K N 0.039 120.365 120.400 -0.122 0.000 2.190 448 K HA 0.089 4.455 4.320 0.077 0.000 0.202 448 K C 2.070 178.591 176.600 -0.132 0.000 1.045 448 K CA 0.718 56.948 56.287 -0.095 0.000 0.976 448 K CB 0.148 32.633 32.500 -0.026 0.000 0.849 448 K HN 0.046 nan 8.250 nan 0.000 0.468 449 V N 2.278 122.090 119.914 -0.170 0.000 2.379 449 V HA -0.066 4.100 4.120 0.077 0.000 0.245 449 V C 1.528 177.431 176.094 -0.319 0.000 1.044 449 V CA 0.994 63.168 62.300 -0.210 0.000 1.036 449 V CB -0.190 31.507 31.823 -0.210 0.000 0.664 449 V HN 0.137 nan 8.190 nan 0.000 0.453 450 L N 1.662 122.603 121.223 -0.470 0.000 2.357 450 L HA 0.381 4.768 4.340 0.077 0.000 0.273 450 L C -0.067 176.591 176.870 -0.353 0.000 1.080 450 L CA -0.392 54.180 54.840 -0.447 0.000 0.803 450 L CB 1.161 42.861 42.059 -0.597 0.000 1.174 450 L HN 0.427 nan 8.230 nan 0.000 0.443 451 N N -0.057 118.477 118.700 -0.277 0.000 2.483 451 N HA 0.118 4.904 4.740 0.077 0.000 0.285 451 N C 0.381 175.746 175.510 -0.243 0.000 1.210 451 N CA -0.750 52.163 53.050 -0.228 0.000 0.931 451 N CB 0.902 39.295 38.487 -0.157 0.000 1.220 451 N HN 0.478 nan 8.380 nan 0.000 0.542 452 E N 0.012 120.087 120.200 -0.209 0.000 2.086 452 E HA -0.344 4.052 4.350 0.077 0.000 0.205 452 E C 1.354 177.858 176.600 -0.161 0.000 1.027 452 E CA 2.330 58.614 56.400 -0.194 0.000 0.830 452 E CB -0.239 29.378 29.700 -0.140 0.000 0.751 452 E HN 0.841 nan 8.360 nan 0.000 0.456 453 E N -0.102 120.023 120.200 -0.124 0.000 2.118 453 E HA -0.309 4.087 4.350 0.077 0.000 0.195 453 E C 2.119 178.657 176.600 -0.104 0.000 0.992 453 E CA 1.407 57.750 56.400 -0.095 0.000 0.804 453 E CB -0.273 29.383 29.700 -0.073 0.000 0.741 453 E HN 0.397 nan 8.360 nan 0.000 0.458 454 Q N 0.445 120.162 119.800 -0.137 0.000 2.016 454 Q HA -0.076 4.310 4.340 0.077 0.000 0.200 454 Q C 2.423 178.328 176.000 -0.158 0.000 0.978 454 Q CA 1.719 57.436 55.803 -0.142 0.000 0.833 454 Q CB -0.036 28.590 28.738 -0.186 0.000 0.895 454 Q HN 0.248 nan 8.270 nan 0.000 0.427 455 R N 0.572 120.921 120.500 -0.252 0.000 2.103 455 R HA -0.169 4.217 4.340 0.077 0.000 0.242 455 R C 2.328 178.546 176.300 -0.137 0.000 1.142 455 R CA 1.249 57.175 56.100 -0.291 0.000 0.960 455 R CB -0.245 29.763 30.300 -0.488 0.000 0.858 455 R HN 0.119 nan 8.270 nan 0.000 0.439 456 K N 0.810 121.142 120.400 -0.114 0.000 2.032 456 K HA -0.211 4.155 4.320 0.077 0.000 0.209 456 K C 2.130 178.718 176.600 -0.020 0.000 1.048 456 K CA 1.577 57.830 56.287 -0.056 0.000 0.927 456 K CB -0.034 32.433 32.500 -0.055 0.000 0.712 456 K HN 0.045 nan 8.250 nan 0.000 0.441 457 R N 0.450 120.937 120.500 -0.021 0.000 2.061 457 R HA -0.122 4.264 4.340 0.077 0.000 0.230 457 R C 2.450 178.785 176.300 0.058 0.000 1.140 457 R CA 1.328 57.440 56.100 0.020 0.000 0.940 457 R CB -0.571 29.734 30.300 0.009 0.000 0.839 457 R HN 0.185 nan 8.270 nan 0.000 0.429 458 L N 0.542 121.791 121.223 0.043 0.000 2.034 458 L HA -0.329 4.057 4.340 0.077 0.000 0.217 458 L C 1.930 178.864 176.870 0.107 0.000 1.077 458 L CA 1.952 56.856 54.840 0.107 0.000 0.769 458 L CB -0.777 41.324 42.059 0.070 0.000 0.890 458 L HN 0.305 nan 8.230 nan 0.000 0.435 459 C N -0.465 118.863 119.300 0.045 0.000 2.450 459 C HA -0.064 4.442 4.460 0.077 0.000 0.279 459 C C 2.519 177.539 174.990 0.050 0.000 1.335 459 C CA 0.813 59.843 59.018 0.020 0.000 1.749 459 C CB -1.033 26.717 27.740 0.018 0.000 1.963 459 C HN 0.626 nan 8.230 nan 0.000 0.501 460 E N 1.090 121.344 120.200 0.090 0.000 2.107 460 E HA -0.122 4.274 4.350 0.077 0.000 0.191 460 E C 1.780 178.497 176.600 0.194 0.000 0.982 460 E CA 0.774 57.262 56.400 0.146 0.000 0.809 460 E CB -0.137 29.635 29.700 0.120 0.000 0.756 460 E HN 0.587 nan 8.360 nan 0.000 0.459 461 N N 0.743 119.569 118.700 0.211 0.000 2.166 461 N HA -0.122 4.664 4.740 0.077 0.000 0.186 461 N C 1.813 177.577 175.510 0.424 0.000 1.019 461 N CA 0.939 54.192 53.050 0.338 0.000 0.856 461 N CB -0.046 38.675 38.487 0.390 0.000 0.993 461 N HN 0.201 nan 8.380 nan 0.000 0.426 462 I N 0.963 121.629 120.570 0.160 0.000 2.188 462 I HA -0.151 4.065 4.170 0.077 0.000 0.237 462 I C 2.303 178.334 176.117 -0.144 0.000 1.073 462 I CA 0.799 61.966 61.300 -0.222 0.000 1.359 462 I CB -0.394 37.351 38.000 -0.425 0.000 1.083 462 I HN 0.019 nan 8.210 nan 0.000 0.412 463 A N 0.900 123.658 122.820 -0.103 0.000 1.997 463 A HA -0.218 4.148 4.320 0.077 0.000 0.221 463 A C 2.319 179.736 177.584 -0.279 0.000 1.172 463 A CA 2.142 54.117 52.037 -0.102 0.000 0.645 463 A CB -1.497 17.567 19.000 0.107 0.000 0.813 463 A HN 0.542 nan 8.150 nan 0.000 0.454 464 G N -2.457 106.255 108.800 -0.146 0.000 2.484 464 G HA2 -0.172 3.834 3.960 0.077 0.000 0.218 464 G HA3 -0.172 3.834 3.960 0.077 0.000 0.218 464 G C 1.561 176.353 174.900 -0.179 0.000 1.130 464 G CA 1.198 46.074 45.100 -0.373 0.000 0.784 464 G HN 0.693 nan 8.290 nan 0.000 0.543 465 H N -0.194 118.872 119.070 -0.008 0.000 2.460 465 H HA 0.151 4.754 4.556 0.078 0.000 0.297 465 H C 2.281 177.686 175.328 0.129 0.000 1.023 465 H CA 0.524 56.692 56.048 0.199 0.000 1.321 465 H CB -0.164 29.942 29.762 0.574 0.000 1.455 465 H HN 0.168 nan 8.280 nan 0.000 0.539 466 L N 2.500 123.775 121.223 0.086 0.000 2.127 466 L HA -0.148 4.238 4.340 0.077 0.000 0.211 466 L C 2.151 178.814 176.870 -0.344 0.000 1.089 466 L CA 2.182 56.663 54.840 -0.597 0.000 0.757 466 L CB -0.654 40.747 42.059 -1.097 0.000 0.899 466 L HN 0.272 nan 8.230 nan 0.000 0.434 467 K N -1.501 118.721 120.400 -0.297 0.000 2.360 467 K HA -0.142 4.224 4.320 0.077 0.000 0.201 467 K C 1.307 177.812 176.600 -0.157 0.000 1.046 467 K CA 1.709 57.842 56.287 -0.256 0.000 0.940 467 K CB -0.688 31.550 32.500 -0.436 0.000 0.748 467 K HN 0.329 nan 8.250 nan 0.000 0.465 468 D N 0.492 120.823 120.400 -0.115 0.000 2.340 468 D HA 0.132 4.818 4.640 0.077 0.000 0.220 468 D C 0.103 176.390 176.300 -0.021 0.000 1.039 468 D CA 0.391 54.353 54.000 -0.063 0.000 0.866 468 D CB 0.316 41.071 40.800 -0.076 0.000 0.913 468 D HN 0.410 nan 8.370 nan 0.000 0.523 469 A N 0.487 123.294 122.820 -0.021 0.000 2.279 469 A HA 0.316 4.682 4.320 0.077 0.000 0.303 469 A C 0.426 177.947 177.584 -0.105 0.000 1.108 469 A CA -0.460 51.562 52.037 -0.024 0.000 0.830 469 A CB 0.775 19.788 19.000 0.023 0.000 1.106 469 A HN -0.024 nan 8.150 nan 0.000 0.493 470 Q N 0.165 119.869 119.800 -0.160 0.000 2.386 470 Q HA 0.087 4.473 4.340 0.077 0.000 0.282 470 Q C 0.874 176.768 176.000 -0.176 0.000 1.050 470 Q CA -0.065 55.647 55.803 -0.153 0.000 0.918 470 Q CB 0.360 29.001 28.738 -0.161 0.000 1.266 470 Q HN 0.685 nan 8.270 nan 0.000 0.423 471 L N 1.711 122.912 121.223 -0.038 0.000 2.064 471 L HA -0.304 4.082 4.340 0.077 0.000 0.216 471 L C 2.187 179.073 176.870 0.028 0.000 1.077 471 L CA 1.707 56.548 54.840 0.002 0.000 0.766 471 L CB -0.746 41.348 42.059 0.059 0.000 0.890 471 L HN 0.772 nan 8.230 nan 0.000 0.435 472 F N -0.173 119.785 119.950 0.013 0.000 2.171 472 F HA -0.144 4.429 4.527 0.077 0.000 0.300 472 F C 2.170 177.982 175.800 0.020 0.000 1.090 472 F CA 1.100 59.109 58.000 0.015 0.000 1.293 472 F CB -0.849 38.162 39.000 0.018 0.000 1.013 472 F HN -0.093 nan 8.300 nan 0.000 0.486 473 I N 0.661 120.831 120.570 -0.666 0.000 2.179 473 I HA -0.266 3.951 4.170 0.077 0.000 0.242 473 I C 2.628 178.654 176.117 -0.152 0.000 1.088 473 I CA 1.541 62.588 61.300 -0.421 0.000 1.357 473 I CB -0.905 36.815 38.000 -0.468 0.000 1.051 473 I HN 0.266 nan 8.210 nan 0.000 0.409 474 Q N 0.937 120.635 119.800 -0.170 0.000 2.077 474 Q HA -0.278 4.108 4.340 0.077 0.000 0.206 474 Q C 2.293 178.252 176.000 -0.068 0.000 0.989 474 Q CA 1.829 57.547 55.803 -0.140 0.000 0.853 474 Q CB -0.190 28.471 28.738 -0.127 0.000 0.907 474 Q HN 0.432 nan 8.270 nan 0.000 0.418 475 K N 0.781 121.170 120.400 -0.018 0.000 2.001 475 K HA -0.212 4.154 4.320 0.077 0.000 0.214 475 K C 2.160 178.764 176.600 0.007 0.000 1.050 475 K CA 1.402 57.697 56.287 0.015 0.000 0.934 475 K CB -0.148 32.387 32.500 0.058 0.000 0.718 475 K HN 0.042 nan 8.250 nan 0.000 0.443 476 K N 0.277 120.696 120.400 0.032 0.000 2.044 476 K HA -0.205 4.161 4.320 0.077 0.000 0.210 476 K C 2.081 178.652 176.600 -0.048 0.000 1.049 476 K CA 1.517 57.816 56.287 0.020 0.000 0.927 476 K CB -0.172 32.376 32.500 0.080 0.000 0.713 476 K HN 0.190 nan 8.250 nan 0.000 0.443 477 A N 0.636 123.419 122.820 -0.061 0.000 1.883 477 A HA -0.148 4.218 4.320 0.077 0.000 0.217 477 A C 2.287 179.756 177.584 -0.191 0.000 1.186 477 A CA 1.857 53.809 52.037 -0.142 0.000 0.624 477 A CB -0.805 18.124 19.000 -0.117 0.000 0.822 477 A HN 0.188 nan 8.150 nan 0.000 0.444 478 V N 0.397 120.290 119.914 -0.036 0.000 2.287 478 V HA -0.307 3.859 4.120 0.077 0.000 0.248 478 V C 2.572 178.660 176.094 -0.010 0.000 1.053 478 V CA 2.382 64.720 62.300 0.064 0.000 1.027 478 V CB -0.667 31.174 31.823 0.031 0.000 0.646 478 V HN 0.567 nan 8.190 nan 0.000 0.447 479 K N 0.248 120.617 120.400 -0.052 0.000 2.059 479 K HA -0.290 4.076 4.320 0.077 0.000 0.212 479 K C 1.902 178.431 176.600 -0.119 0.000 1.050 479 K CA 2.494 58.743 56.287 -0.062 0.000 0.927 479 K CB -0.404 32.066 32.500 -0.051 0.000 0.714 479 K HN 0.572 nan 8.250 nan 0.000 0.447 480 N N -0.308 118.257 118.700 -0.225 0.000 2.223 480 N HA -0.130 4.656 4.740 0.077 0.000 0.185 480 N C 1.557 176.840 175.510 -0.378 0.000 1.016 480 N CA 1.261 54.115 53.050 -0.327 0.000 0.863 480 N CB -0.204 38.000 38.487 -0.472 0.000 0.983 480 N HN 0.101 nan 8.380 nan 0.000 0.429 481 F N 0.772 120.546 119.950 -0.293 0.000 2.163 481 F HA 0.026 4.595 4.527 0.070 0.000 0.297 481 F C 2.395 178.010 175.800 -0.309 0.000 1.094 481 F CA 0.603 58.296 58.000 -0.512 0.000 1.290 481 F CB -0.675 37.946 39.000 -0.632 0.000 1.017 481 F HN -0.058 nan 8.300 nan 0.000 0.483 482 S N -0.238 115.469 115.700 0.012 0.000 2.382 482 S HA -0.176 4.340 4.470 0.077 0.000 0.228 482 S C 1.541 176.128 174.600 -0.023 0.000 1.027 482 S CA 1.347 59.554 58.200 0.011 0.000 0.991 482 S CB -0.395 62.806 63.200 0.000 0.000 0.823 482 S HN 0.324 nan 8.310 nan 0.000 0.469 483 D N 1.251 121.621 120.400 -0.049 0.000 2.182 483 D HA -0.055 4.631 4.640 0.077 0.000 0.201 483 D C 1.953 178.239 176.300 -0.022 0.000 0.986 483 D CA 0.663 54.634 54.000 -0.048 0.000 0.847 483 D CB -0.317 40.441 40.800 -0.070 0.000 0.942 483 D HN 0.253 nan 8.370 nan 0.000 0.467 484 V N -0.602 119.307 119.914 -0.008 0.000 2.323 484 V HA -0.082 4.084 4.120 0.077 0.000 0.244 484 V C 1.021 177.204 176.094 0.149 0.000 1.041 484 V CA 1.057 63.395 62.300 0.063 0.000 1.025 484 V CB -0.131 31.751 31.823 0.098 0.000 0.656 484 V HN 0.333 nan 8.190 nan 0.000 0.451 485 H N -1.005 118.089 119.070 0.040 0.000 3.129 485 H HA 0.191 4.774 4.556 0.044 0.000 0.342 485 H C -2.380 172.987 175.328 0.064 0.000 1.092 485 H CA -1.061 55.024 56.048 0.061 0.000 1.310 485 H CB 2.533 32.349 29.762 0.089 0.000 1.932 485 H HN -0.114 nan 8.280 nan 0.000 0.507 486 P HA -0.236 nan 4.420 nan 0.000 0.218 486 P C 1.211 178.600 177.300 0.147 0.000 1.154 486 P CA 1.685 64.722 63.100 -0.104 0.000 0.872 486 P CB 0.465 32.037 31.700 -0.214 0.000 0.790 487 E N -1.528 118.968 120.200 0.494 0.000 2.072 487 E HA -0.221 4.175 4.350 0.077 0.000 0.191 487 E C 2.153 178.948 176.600 0.324 0.000 0.985 487 E CA 0.564 57.217 56.400 0.422 0.000 0.801 487 E CB -0.649 29.320 29.700 0.448 0.000 0.750 487 E HN 0.006 nan 8.360 nan 0.000 0.452 488 Y N 0.948 121.308 120.300 0.100 0.000 2.193 488 Y HA -0.140 4.451 4.550 0.069 0.000 0.285 488 Y C 2.042 177.884 175.900 -0.097 0.000 1.166 488 Y CA 1.704 59.668 58.100 -0.227 0.000 1.181 488 Y CB -0.884 37.217 38.460 -0.597 0.000 0.976 488 Y HN 0.167 nan 8.280 nan 0.000 0.520 489 G N -1.141 107.766 108.800 0.178 0.000 2.424 489 G HA2 -0.218 3.788 3.960 0.077 0.000 0.214 489 G HA3 -0.218 3.788 3.960 0.077 0.000 0.214 489 G C 1.889 176.838 174.900 0.081 0.000 1.202 489 G CA 1.398 46.561 45.100 0.105 0.000 0.793 489 G HN 0.487 nan 8.290 nan 0.000 0.534 490 S N 0.542 116.297 115.700 0.091 0.000 2.370 490 S HA -0.113 4.403 4.470 0.077 0.000 0.226 490 S C 2.227 176.865 174.600 0.063 0.000 1.033 490 S CA 1.357 59.598 58.200 0.069 0.000 1.011 490 S CB -0.366 62.878 63.200 0.073 0.000 0.852 490 S HN 0.378 nan 8.310 nan 0.000 0.457 491 R N 0.857 121.408 120.500 0.085 0.000 2.070 491 R HA 0.082 4.468 4.340 0.077 0.000 0.232 491 R C 2.427 178.750 176.300 0.038 0.000 1.138 491 R CA 1.966 58.105 56.100 0.065 0.000 0.936 491 R CB -0.578 29.775 30.300 0.089 0.000 0.839 491 R HN 0.472 nan 8.270 nan 0.000 0.429 492 I N 0.382 120.962 120.570 0.016 0.000 2.208 492 I HA -0.309 3.907 4.170 0.077 0.000 0.245 492 I C 2.583 178.692 176.117 -0.012 0.000 1.097 492 I CA 1.163 62.437 61.300 -0.044 0.000 1.363 492 I CB -0.304 37.583 38.000 -0.189 0.000 1.051 492 I HN 0.232 nan 8.210 nan 0.000 0.413 493 Q N 1.407 121.210 119.800 0.006 0.000 2.061 493 Q HA -0.206 4.180 4.340 0.077 0.000 0.204 493 Q C 2.197 178.212 176.000 0.024 0.000 0.984 493 Q CA 2.437 58.248 55.803 0.014 0.000 0.846 493 Q CB -0.472 28.280 28.738 0.023 0.000 0.902 493 Q HN 0.490 nan 8.270 nan 0.000 0.421 494 A N 0.414 123.250 122.820 0.027 0.000 1.884 494 A HA -0.223 4.143 4.320 0.077 0.000 0.219 494 A C 2.226 179.826 177.584 0.027 0.000 1.197 494 A CA 1.822 53.873 52.037 0.024 0.000 0.637 494 A CB -1.092 17.921 19.000 0.021 0.000 0.827 494 A HN 0.480 nan 8.150 nan 0.000 0.450 495 L N -0.753 120.497 121.223 0.043 0.000 2.012 495 L HA -0.222 4.164 4.340 0.077 0.000 0.210 495 L C 2.682 179.650 176.870 0.163 0.000 1.073 495 L CA 1.350 56.234 54.840 0.074 0.000 0.748 495 L CB -0.620 41.523 42.059 0.141 0.000 0.891 495 L HN 0.434 nan 8.230 nan 0.000 0.431 496 L N -0.375 120.941 121.223 0.155 0.000 1.971 496 L HA -0.314 4.073 4.340 0.077 0.000 0.215 496 L C 2.376 179.318 176.870 0.120 0.000 1.072 496 L CA 1.638 56.568 54.840 0.149 0.000 0.758 496 L CB -0.944 41.135 42.059 0.033 0.000 0.889 496 L HN 0.373 nan 8.230 nan 0.000 0.433 497 D N -0.125 120.312 120.400 0.062 0.000 2.172 497 D HA -0.218 4.468 4.640 0.077 0.000 0.196 497 D C 2.142 178.463 176.300 0.036 0.000 0.999 497 D CA 1.207 55.231 54.000 0.041 0.000 0.856 497 D CB -0.198 40.615 40.800 0.023 0.000 0.934 497 D HN 0.219 nan 8.370 nan 0.000 0.453 498 K N 0.340 120.750 120.400 0.018 0.000 2.001 498 K HA -0.115 4.251 4.320 0.077 0.000 0.208 498 K C 2.219 178.805 176.600 -0.024 0.000 1.048 498 K CA 0.677 56.940 56.287 -0.040 0.000 0.932 498 K CB -0.652 31.779 32.500 -0.115 0.000 0.715 498 K HN 0.192 nan 8.250 nan 0.000 0.437 499 Y N 1.582 121.878 120.300 -0.007 0.000 2.207 499 Y HA -0.172 4.423 4.550 0.076 0.000 0.287 499 Y C 1.523 177.420 175.900 -0.006 0.000 1.156 499 Y CA 1.658 59.755 58.100 -0.006 0.000 1.182 499 Y CB -0.489 37.964 38.460 -0.011 0.000 0.979 499 Y HN 0.297 nan 8.280 nan 0.000 0.521 500 N N 0.812 119.605 118.700 0.156 0.000 2.501 500 N HA 0.026 4.812 4.740 0.077 0.000 0.195 500 N C -0.044 175.501 175.510 0.058 0.000 1.213 500 N CA 0.443 53.545 53.050 0.087 0.000 0.864 500 N CB -0.252 38.269 38.487 0.057 0.000 0.999 500 N HN 0.415 nan 8.380 nan 0.000 0.454 501 E N 0.000 120.231 120.200 0.051 0.000 2.725 501 E HA 0.000 4.396 4.350 0.077 0.000 0.291 501 E CA 0.000 56.414 56.400 0.023 0.000 0.976 501 E CB 0.000 29.715 29.700 0.026 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440