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 1th4_1_C 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 0.000 175.526 175.510 0.026 0.000 1.280 3 N CA 0.000 53.069 53.050 0.032 0.000 0.885 3 N CB 0.000 38.518 38.487 0.051 0.000 1.341 4 R N -0.282 120.230 120.500 0.019 0.000 3.112 4 R HA 0.546 4.885 4.340 -0.001 0.000 0.227 4 R C -0.516 175.797 176.300 0.022 0.000 1.519 4 R CA -0.971 55.138 56.100 0.014 0.000 1.051 4 R CB -0.044 30.256 30.300 -0.001 0.000 1.652 4 R HN 0.652 nan 8.270 nan 0.000 0.517 5 D N 0.203 120.615 120.400 0.019 0.000 2.361 5 D HA 0.008 4.648 4.640 -0.001 0.000 0.239 5 D C -1.708 174.613 176.300 0.034 0.000 1.200 5 D CA -1.212 52.811 54.000 0.039 0.000 0.915 5 D CB 0.280 41.103 40.800 0.038 0.000 1.170 5 D HN 0.091 nan 8.370 nan 0.000 0.444 6 P HA -0.134 nan 4.420 nan 0.000 0.214 6 P C 1.419 178.739 177.300 0.034 0.000 1.163 6 P CA 2.479 65.672 63.100 0.155 0.000 0.883 6 P CB -0.168 31.741 31.700 0.348 0.000 0.788 7 A N -0.629 122.171 122.820 -0.034 0.000 1.917 7 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 7 A C 2.386 179.841 177.584 -0.215 0.000 1.182 7 A CA 2.408 54.253 52.037 -0.321 0.000 0.633 7 A CB -1.643 17.180 19.000 -0.295 0.000 0.819 7 A HN 0.152 nan 8.150 nan 0.000 0.448 8 S N -0.314 115.311 115.700 -0.124 0.000 2.406 8 S HA -0.073 4.396 4.470 -0.001 0.000 0.228 8 S C 0.934 175.459 174.600 -0.125 0.000 1.020 8 S CA 1.016 59.153 58.200 -0.105 0.000 0.965 8 S CB -0.194 62.967 63.200 -0.064 0.000 0.798 8 S HN 0.574 nan 8.310 nan 0.000 0.488 9 D N 1.152 121.446 120.400 -0.175 0.000 2.370 9 D HA 0.066 4.706 4.640 -0.001 0.000 0.230 9 D C 1.618 177.705 176.300 -0.355 0.000 1.143 9 D CA -0.023 53.805 54.000 -0.287 0.000 0.834 9 D CB 0.053 40.602 40.800 -0.419 0.000 0.944 9 D HN 0.275 nan 8.370 nan 0.000 0.504 10 Q N 0.628 120.317 119.800 -0.185 0.000 1.985 10 Q HA -0.186 4.154 4.340 -0.001 0.000 0.207 10 Q C 1.946 177.971 176.000 0.041 0.000 0.996 10 Q CA 1.355 57.119 55.803 -0.065 0.000 0.851 10 Q CB -0.064 28.621 28.738 -0.089 0.000 0.921 10 Q HN 0.344 nan 8.270 nan 0.000 0.418 11 M N 0.264 119.873 119.600 0.015 0.000 2.117 11 M HA -0.175 4.305 4.480 -0.001 0.000 0.262 11 M C 2.356 178.752 176.300 0.161 0.000 1.065 11 M CA 1.476 56.828 55.300 0.086 0.000 1.114 11 M CB -0.446 32.159 32.600 0.009 0.000 1.361 11 M HN 0.162 nan 8.290 nan 0.000 0.408 12 K N 0.038 120.477 120.400 0.066 0.000 2.107 12 K HA -0.246 4.073 4.320 -0.001 0.000 0.211 12 K C 1.551 178.282 176.600 0.218 0.000 1.049 12 K CA 1.894 58.236 56.287 0.091 0.000 0.927 12 K CB -0.245 32.256 32.500 0.002 0.000 0.714 12 K HN 0.566 nan 8.250 nan 0.000 0.452 13 H N -2.261 116.891 119.070 0.136 0.000 2.372 13 H HA -0.125 4.431 4.556 -0.001 0.000 0.301 13 H C 1.821 177.237 175.328 0.147 0.000 1.065 13 H CA 0.868 56.991 56.048 0.125 0.000 1.364 13 H CB -0.100 29.740 29.762 0.131 0.000 1.406 13 H HN 0.367 nan 8.280 nan 0.000 0.521 14 W N 2.708 124.107 121.300 0.165 0.000 2.317 14 W HA -0.253 4.407 4.660 -0.001 0.000 0.318 14 W C 2.620 179.182 176.519 0.072 0.000 1.227 14 W CA 2.079 59.483 57.345 0.099 0.000 1.269 14 W CB -0.065 29.437 29.460 0.070 0.000 1.155 14 W HN -0.005 nan 8.180 nan 0.000 0.484 15 K N 0.244 120.854 120.400 0.352 0.000 2.032 15 K HA -0.247 4.073 4.320 -0.001 0.000 0.209 15 K C 1.946 178.564 176.600 0.029 0.000 1.048 15 K CA 2.034 58.433 56.287 0.187 0.000 0.927 15 K CB -0.438 32.193 32.500 0.218 0.000 0.712 15 K HN 0.223 nan 8.250 nan 0.000 0.441 16 E N 0.492 120.734 120.200 0.069 0.000 2.021 16 E HA -0.287 4.062 4.350 -0.001 0.000 0.200 16 E C 2.260 178.831 176.600 -0.048 0.000 1.015 16 E CA 2.128 58.544 56.400 0.027 0.000 0.824 16 E CB -0.131 29.610 29.700 0.068 0.000 0.762 16 E HN 0.558 nan 8.360 nan 0.000 0.454 17 Q N 0.319 120.070 119.800 -0.081 0.000 2.079 17 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 17 Q C 1.939 177.812 176.000 -0.212 0.000 0.974 17 Q CA 0.827 56.550 55.803 -0.133 0.000 0.840 17 Q CB -0.193 28.466 28.738 -0.131 0.000 0.898 17 Q HN -0.053 nan 8.270 nan 0.000 0.430 18 R N 1.340 121.625 120.500 -0.359 0.000 2.346 18 R HA 0.218 4.557 4.340 -0.001 0.000 0.208 18 R C -0.210 175.925 176.300 -0.274 0.000 1.052 18 R CA 0.499 56.310 56.100 -0.482 0.000 1.116 18 R CB -0.528 29.122 30.300 -1.083 0.000 1.003 18 R HN 0.403 nan 8.270 nan 0.000 0.482 19 A N -0.312 122.411 122.820 -0.162 0.000 2.250 19 A HA 0.497 4.817 4.320 -0.001 0.000 0.283 19 A C 0.702 178.241 177.584 -0.075 0.000 1.206 19 A CA 0.241 52.225 52.037 -0.089 0.000 0.840 19 A CB 0.066 19.035 19.000 -0.053 0.000 1.220 19 A HN 0.424 nan 8.150 nan 0.000 0.505 20 A N -0.972 121.820 122.820 -0.046 0.000 2.745 20 A HA -0.132 4.188 4.320 -0.001 0.000 0.296 20 A C 0.107 177.666 177.584 -0.041 0.000 1.500 20 A CA 1.721 53.736 52.037 -0.037 0.000 0.766 20 A CB -2.301 16.677 19.000 -0.037 0.000 1.030 20 A HN 0.893 nan 8.150 nan 0.000 0.489 21 Q N -0.964 118.811 119.800 -0.041 0.000 2.313 21 Q HA 0.288 4.627 4.340 -0.001 0.000 0.260 21 Q C -0.520 175.469 176.000 -0.019 0.000 0.972 21 Q CA -0.970 54.810 55.803 -0.038 0.000 0.886 21 Q CB 1.583 30.282 28.738 -0.065 0.000 1.373 21 Q HN 0.363 nan 8.270 nan 0.000 0.416 22 K N 3.677 124.074 120.400 -0.005 0.000 2.448 22 K HA 0.196 4.516 4.320 -0.001 0.000 0.278 22 K C -2.135 174.478 176.600 0.022 0.000 1.009 22 K CA -0.940 55.353 56.287 0.010 0.000 0.995 22 K CB 0.416 32.922 32.500 0.010 0.000 0.917 22 K HN 0.412 nan 8.250 nan 0.000 0.481 23 P HA 0.036 nan 4.420 nan 0.000 0.269 23 P C -0.504 176.834 177.300 0.064 0.000 1.215 23 P CA -0.116 63.028 63.100 0.073 0.000 0.780 23 P CB 0.512 32.267 31.700 0.092 0.000 0.898 24 D N 0.169 120.619 120.400 0.084 0.000 2.362 24 D HA 0.069 4.709 4.640 -0.001 0.000 0.238 24 D C 0.055 176.388 176.300 0.054 0.000 1.212 24 D CA -0.010 54.030 54.000 0.066 0.000 0.902 24 D CB 0.513 41.362 40.800 0.081 0.000 1.180 24 D HN 0.036 nan 8.370 nan 0.000 0.445 25 V N 2.017 121.955 119.914 0.042 0.000 2.408 25 V HA 0.021 4.141 4.120 -0.001 0.000 0.267 25 V C 0.405 176.519 176.094 0.033 0.000 1.047 25 V CA -0.730 61.590 62.300 0.034 0.000 0.937 25 V CB 0.867 32.705 31.823 0.026 0.000 0.999 25 V HN 0.305 nan 8.190 nan 0.000 0.472 26 L N 7.259 128.500 121.223 0.031 0.000 2.534 26 L HA 0.422 4.761 4.340 -0.001 0.000 0.271 26 L C 0.623 177.507 176.870 0.024 0.000 1.178 26 L CA 1.078 55.934 54.840 0.026 0.000 0.907 26 L CB 0.444 42.516 42.059 0.021 0.000 1.164 26 L HN 0.928 nan 8.230 nan 0.000 0.482 27 T N 0.921 115.489 114.554 0.024 0.000 2.678 27 T HA 0.770 5.120 4.350 -0.001 0.000 0.260 27 T C 0.378 175.092 174.700 0.023 0.000 0.932 27 T CA -0.022 62.091 62.100 0.023 0.000 1.043 27 T CB 1.024 69.905 68.868 0.023 0.000 1.413 27 T HN 0.808 nan 8.240 nan 0.000 0.568 28 T N -2.810 111.757 114.554 0.022 0.000 2.893 28 T HA 0.575 4.925 4.350 -0.001 0.000 0.281 28 T C 1.756 176.472 174.700 0.027 0.000 1.027 28 T CA -0.012 62.102 62.100 0.023 0.000 0.953 28 T CB 0.549 69.427 68.868 0.017 0.000 1.434 28 T HN 0.861 nan 8.240 nan 0.000 0.597 29 G N -0.381 108.435 108.800 0.026 0.000 2.432 29 G HA2 0.113 4.072 3.960 -0.001 0.000 0.219 29 G HA3 0.113 4.072 3.960 -0.001 0.000 0.219 29 G C 1.348 176.254 174.900 0.010 0.000 1.135 29 G CA 0.491 45.605 45.100 0.023 0.000 0.767 29 G HN 1.057 nan 8.290 nan 0.000 0.550 30 G N -0.619 108.185 108.800 0.007 0.000 3.088 30 G HA2 0.392 4.351 3.960 -0.001 0.000 0.212 30 G HA3 0.392 4.351 3.960 -0.001 0.000 0.212 30 G C 1.177 176.082 174.900 0.009 0.000 1.173 30 G CA 0.407 45.510 45.100 0.004 0.000 0.779 30 G HN 1.349 nan 8.290 nan 0.000 0.540 31 G N -0.191 108.617 108.800 0.014 0.000 2.143 31 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 31 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 31 G C 0.078 174.987 174.900 0.015 0.000 0.991 31 G CA -0.020 45.090 45.100 0.015 0.000 0.689 31 G HN 0.619 nan 8.290 nan 0.000 0.522 32 N N 2.294 121.002 118.700 0.014 0.000 2.488 32 N HA 0.430 5.169 4.740 -0.001 0.000 0.274 32 N C -2.487 173.032 175.510 0.016 0.000 1.111 32 N CA -1.455 51.604 53.050 0.014 0.000 0.974 32 N CB 1.421 39.915 38.487 0.013 0.000 1.089 32 N HN 0.123 nan 8.380 nan 0.000 0.465 33 P HA -0.036 nan 4.420 nan 0.000 0.267 33 P C -0.198 177.112 177.300 0.017 0.000 1.205 33 P CA -0.174 62.936 63.100 0.017 0.000 0.765 33 P CB 0.782 32.492 31.700 0.016 0.000 0.828 34 V N 1.121 121.046 119.914 0.019 0.000 2.567 34 V HA 0.615 4.734 4.120 -0.001 0.000 0.289 34 V C 1.405 177.510 176.094 0.017 0.000 1.049 34 V CA 0.359 62.670 62.300 0.019 0.000 0.969 34 V CB 0.866 32.703 31.823 0.022 0.000 0.995 34 V HN 0.627 nan 8.190 nan 0.000 0.471 35 G N 2.880 111.690 108.800 0.016 0.000 2.396 35 G HA2 0.074 4.033 3.960 -0.001 0.000 0.214 35 G HA3 0.074 4.033 3.960 -0.001 0.000 0.214 35 G C 0.182 175.090 174.900 0.012 0.000 1.166 35 G CA 0.990 46.098 45.100 0.013 0.000 0.793 35 G HN 1.044 nan 8.290 nan 0.000 0.533 36 D N -1.767 118.641 120.400 0.013 0.000 2.591 36 D HA 0.204 4.844 4.640 -0.001 0.000 0.222 36 D C -0.355 175.954 176.300 0.015 0.000 1.360 36 D CA -0.559 53.447 54.000 0.011 0.000 0.967 36 D CB 1.103 41.906 40.800 0.006 0.000 1.456 36 D HN -0.054 nan 8.370 nan 0.000 0.588 37 K N 4.084 124.493 120.400 0.016 0.000 2.811 37 K HA 0.301 4.621 4.320 -0.001 0.000 0.217 37 K C 0.105 176.715 176.600 0.015 0.000 1.115 37 K CA -0.057 56.243 56.287 0.022 0.000 1.179 37 K CB 0.097 32.609 32.500 0.020 0.000 0.994 37 K HN 0.566 nan 8.250 nan 0.000 0.464 38 L N -0.305 120.922 121.223 0.007 0.000 3.128 38 L HA 0.230 4.570 4.340 -0.001 0.000 0.277 38 L C -0.442 176.421 176.870 -0.013 0.000 1.171 38 L CA -0.180 54.658 54.840 -0.002 0.000 1.008 38 L CB 0.618 42.674 42.059 -0.005 0.000 1.442 38 L HN 0.069 nan 8.230 nan 0.000 0.584 39 N N 0.623 119.315 118.700 -0.013 0.000 2.549 39 N HA 0.252 4.992 4.740 -0.001 0.000 0.281 39 N C -0.706 174.782 175.510 -0.036 0.000 1.084 39 N CA -0.167 52.865 53.050 -0.029 0.000 0.862 39 N CB 1.880 40.352 38.487 -0.025 0.000 1.333 39 N HN -0.106 nan 8.380 nan 0.000 0.523 40 S N 1.044 116.702 115.700 -0.071 0.000 2.569 40 S HA 0.051 4.520 4.470 -0.001 0.000 0.274 40 S C 0.488 175.044 174.600 -0.074 0.000 1.353 40 S CA -0.500 57.640 58.200 -0.100 0.000 1.023 40 S CB 0.774 63.830 63.200 -0.240 0.000 0.876 40 S HN 0.455 nan 8.310 nan 0.000 0.540 41 L N 2.657 123.845 121.223 -0.058 0.000 2.319 41 L HA 0.483 4.823 4.340 -0.001 0.000 0.280 41 L C 0.431 177.268 176.870 -0.054 0.000 1.099 41 L CA 0.674 55.491 54.840 -0.038 0.000 0.828 41 L CB 0.160 42.212 42.059 -0.011 0.000 1.150 41 L HN 1.028 nan 8.230 nan 0.000 0.442 42 T N 0.983 115.510 114.554 -0.045 0.000 2.838 42 T HA 0.433 4.783 4.350 -0.001 0.000 0.292 42 T C -0.559 174.123 174.700 -0.030 0.000 1.113 42 T CA -0.698 61.375 62.100 -0.045 0.000 1.008 42 T CB 1.260 70.095 68.868 -0.054 0.000 1.259 42 T HN 0.367 nan 8.240 nan 0.000 0.520 43 V N 1.500 121.397 119.914 -0.028 0.000 2.221 43 V HA 0.623 4.743 4.120 -0.001 0.000 0.258 43 V C 0.528 176.610 176.094 -0.020 0.000 1.179 43 V CA 1.199 63.487 62.300 -0.020 0.000 1.022 43 V CB -0.843 30.970 31.823 -0.018 0.000 1.228 43 V HN 1.767 nan 8.190 nan 0.000 0.487 44 G N 6.645 115.433 108.800 -0.020 0.000 2.663 44 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.686 44 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.686 44 G C -1.832 173.054 174.900 -0.023 0.000 1.246 44 G CA -0.332 44.756 45.100 -0.019 0.000 0.795 44 G HN 0.500 nan 8.290 nan 0.000 0.627 45 P HA -0.061 nan 4.420 nan 0.000 0.216 45 P C 1.289 178.573 177.300 -0.027 0.000 1.150 45 P CA 1.224 64.310 63.100 -0.023 0.000 0.843 45 P CB 0.109 31.798 31.700 -0.019 0.000 0.787 46 R N -0.547 119.937 120.500 -0.025 0.000 2.997 46 R HA 0.487 4.826 4.340 -0.001 0.000 0.358 46 R C 0.258 176.541 176.300 -0.029 0.000 1.191 46 R CA -0.255 55.829 56.100 -0.027 0.000 1.113 46 R CB 0.074 30.360 30.300 -0.022 0.000 1.433 46 R HN 0.078 nan 8.270 nan 0.000 0.584 47 G N 0.107 108.887 108.800 -0.033 0.000 2.568 47 G HA2 0.605 4.565 3.960 -0.001 0.000 0.313 47 G HA3 0.605 4.565 3.960 -0.001 0.000 0.313 47 G C -2.649 172.226 174.900 -0.043 0.000 1.227 47 G CA -1.644 43.436 45.100 -0.033 0.000 0.979 47 G HN -0.018 nan 8.290 nan 0.000 0.486 48 P HA 0.259 nan 4.420 nan 0.000 0.272 48 P C -0.337 176.927 177.300 -0.060 0.000 1.223 48 P CA -0.656 62.415 63.100 -0.049 0.000 0.784 48 P CB 0.825 32.504 31.700 -0.035 0.000 0.923 49 L N 2.873 124.045 121.223 -0.084 0.000 2.410 49 L HA 0.188 4.527 4.340 -0.001 0.000 0.273 49 L C -0.740 176.093 176.870 -0.063 0.000 1.152 49 L CA 0.185 54.960 54.840 -0.109 0.000 0.855 49 L CB -0.574 41.368 42.059 -0.195 0.000 1.129 49 L HN 0.184 nan 8.230 nan 0.000 0.463 50 L N 5.500 126.697 121.223 -0.044 0.000 2.375 50 L HA 0.242 4.581 4.340 -0.001 0.000 0.271 50 L C 1.308 178.187 176.870 0.016 0.000 1.107 50 L CA -0.696 54.137 54.840 -0.012 0.000 0.806 50 L CB 1.279 43.333 42.059 -0.007 0.000 1.146 50 L HN 0.505 nan 8.230 nan 0.000 0.447 51 V N 1.430 121.360 119.914 0.027 0.000 2.490 51 V HA -0.257 3.862 4.120 -0.001 0.000 0.250 51 V C 2.267 178.392 176.094 0.051 0.000 1.061 51 V CA 1.589 63.919 62.300 0.049 0.000 1.064 51 V CB -0.566 31.279 31.823 0.036 0.000 0.670 51 V HN 0.856 nan 8.190 nan 0.000 0.461 52 Q N -0.343 119.477 119.800 0.033 0.000 2.156 52 Q HA -0.248 4.092 4.340 -0.001 0.000 0.211 52 Q C 1.186 177.213 176.000 0.046 0.000 0.995 52 Q CA 1.550 57.371 55.803 0.031 0.000 0.877 52 Q CB -0.255 28.494 28.738 0.019 0.000 0.920 52 Q HN 0.555 nan 8.270 nan 0.000 0.416 53 D N 0.083 120.518 120.400 0.059 0.000 2.359 53 D HA -0.042 4.598 4.640 -0.001 0.000 0.273 53 D C 0.827 177.208 176.300 0.135 0.000 1.362 53 D CA 0.009 54.064 54.000 0.092 0.000 1.010 53 D CB 0.874 41.730 40.800 0.094 0.000 1.090 53 D HN 0.072 nan 8.370 nan 0.000 0.521 54 V N 1.899 121.866 119.914 0.088 0.000 2.992 54 V HA -0.068 4.051 4.120 -0.001 0.000 0.250 54 V C 2.348 178.475 176.094 0.055 0.000 1.090 54 V CA 0.100 62.438 62.300 0.063 0.000 1.101 54 V CB -0.377 31.467 31.823 0.035 0.000 0.743 54 V HN 0.313 nan 8.190 nan 0.000 0.468 55 V N 0.613 120.570 119.914 0.072 0.000 2.252 55 V HA -0.280 3.839 4.120 -0.001 0.000 0.249 55 V C 2.331 178.470 176.094 0.075 0.000 1.056 55 V CA 2.921 65.258 62.300 0.063 0.000 1.022 55 V CB -0.935 30.930 31.823 0.070 0.000 0.641 55 V HN 0.604 nan 8.190 nan 0.000 0.445 56 F N 1.503 121.447 119.950 -0.010 0.000 1.997 56 F HA -0.249 4.277 4.527 -0.001 0.000 0.296 56 F C 2.528 178.322 175.800 -0.009 0.000 1.160 56 F CA 2.560 60.549 58.000 -0.018 0.000 1.176 56 F CB -1.174 37.812 39.000 -0.023 0.000 0.964 56 F HN 0.149 nan 8.300 nan 0.000 0.484 57 T N 0.150 114.510 114.554 -0.322 0.000 2.565 57 T HA -0.367 3.982 4.350 -0.001 0.000 0.265 57 T C 1.528 176.058 174.700 -0.283 0.000 1.082 57 T CA 2.103 63.968 62.100 -0.392 0.000 1.173 57 T CB -0.949 67.865 68.868 -0.089 0.000 0.864 57 T HN 0.535 nan 8.240 nan 0.000 0.425 58 D N 0.631 120.953 120.400 -0.130 0.000 2.177 58 D HA -0.227 4.413 4.640 -0.001 0.000 0.189 58 D C 2.162 178.426 176.300 -0.060 0.000 1.002 58 D CA 2.116 56.075 54.000 -0.068 0.000 0.845 58 D CB -0.225 40.560 40.800 -0.024 0.000 0.960 58 D HN 0.642 nan 8.370 nan 0.000 0.447 59 E N -1.106 119.043 120.200 -0.086 0.000 2.058 59 E HA -0.289 4.061 4.350 -0.001 0.000 0.194 59 E C 2.015 178.549 176.600 -0.109 0.000 0.997 59 E CA 1.418 57.778 56.400 -0.066 0.000 0.801 59 E CB -0.265 29.393 29.700 -0.070 0.000 0.746 59 E HN 0.311 nan 8.360 nan 0.000 0.450 60 M N 0.992 120.390 119.600 -0.337 0.000 2.059 60 M HA -0.042 4.438 4.480 -0.001 0.000 0.259 60 M C 2.181 178.424 176.300 -0.094 0.000 1.072 60 M CA 2.229 57.312 55.300 -0.363 0.000 1.117 60 M CB -0.919 31.158 32.600 -0.872 0.000 1.320 60 M HN 0.221 nan 8.290 nan 0.000 0.408 61 A N -0.960 121.785 122.820 -0.126 0.000 1.873 61 A HA -0.288 4.032 4.320 -0.001 0.000 0.218 61 A C 2.258 179.894 177.584 0.085 0.000 1.193 61 A CA 2.390 54.414 52.037 -0.020 0.000 0.629 61 A CB -1.523 17.446 19.000 -0.052 0.000 0.826 61 A HN 0.769 nan 8.150 nan 0.000 0.447 62 H N -1.203 117.849 119.070 -0.030 0.000 2.422 62 H HA -0.166 4.389 4.556 -0.001 0.000 0.298 62 H C 1.656 176.992 175.328 0.012 0.000 1.098 62 H CA 1.805 57.842 56.048 -0.019 0.000 1.315 62 H CB -0.546 29.200 29.762 -0.027 0.000 1.382 62 H HN 0.532 nan 8.280 nan 0.000 0.523 63 F N 1.360 121.304 119.950 -0.010 0.000 2.187 63 F HA -0.040 4.487 4.527 -0.001 0.000 0.295 63 F C 1.777 177.547 175.800 -0.050 0.000 1.091 63 F CA 1.184 59.128 58.000 -0.094 0.000 1.308 63 F CB -0.302 38.634 39.000 -0.107 0.000 1.030 63 F HN 0.003 nan 8.300 nan 0.000 0.487 64 D N 0.569 121.166 120.400 0.329 0.000 2.393 64 D HA -0.148 4.491 4.640 -0.001 0.000 0.220 64 D C 1.711 178.004 176.300 -0.011 0.000 0.974 64 D CA 0.991 55.094 54.000 0.172 0.000 0.931 64 D CB -0.209 40.679 40.800 0.146 0.000 0.889 64 D HN 0.481 nan 8.370 nan 0.000 0.512 65 R N -0.359 120.121 120.500 -0.033 0.000 2.509 65 R HA 0.147 4.486 4.340 -0.001 0.000 0.297 65 R C 1.484 177.724 176.300 -0.099 0.000 0.951 65 R CA -0.224 55.849 56.100 -0.045 0.000 1.103 65 R CB 0.562 30.866 30.300 0.005 0.000 1.283 65 R HN 0.098 nan 8.270 nan 0.000 0.534 66 E N 1.243 121.322 120.200 -0.201 0.000 2.271 66 E HA -0.209 4.140 4.350 -0.001 0.000 0.209 66 E C 0.205 176.648 176.600 -0.262 0.000 1.046 66 E CA 1.310 57.529 56.400 -0.302 0.000 0.840 66 E CB 0.033 29.464 29.700 -0.447 0.000 0.738 66 E HN 0.138 nan 8.360 nan 0.000 0.470 67 R N 0.948 121.343 120.500 -0.176 0.000 2.410 67 R HA 0.391 4.731 4.340 -0.001 0.000 0.288 67 R C 0.581 176.879 176.300 -0.003 0.000 1.051 67 R CA -0.179 55.877 56.100 -0.073 0.000 1.021 67 R CB 0.781 31.037 30.300 -0.075 0.000 1.032 67 R HN 0.202 nan 8.270 nan 0.000 0.481 68 I N -1.004 119.605 120.570 0.064 0.000 3.042 68 I HA 0.606 4.776 4.170 -0.001 0.000 0.310 68 I C -2.399 173.729 176.117 0.018 0.000 1.117 68 I CA -2.860 58.467 61.300 0.045 0.000 1.003 68 I CB 2.274 40.331 38.000 0.095 0.000 1.228 68 I HN 0.266 nan 8.210 nan 0.000 0.443 69 P HA 0.148 nan 4.420 nan 0.000 0.269 69 P C -0.999 176.296 177.300 -0.007 0.000 1.209 69 P CA -0.082 63.003 63.100 -0.025 0.000 0.776 69 P CB 0.449 32.108 31.700 -0.068 0.000 0.876 70 E N 1.875 122.088 120.200 0.022 0.000 2.312 70 E HA 0.269 4.618 4.350 -0.001 0.000 0.259 70 E C -0.488 176.131 176.600 0.031 0.000 1.122 70 E CA -0.950 55.471 56.400 0.034 0.000 0.922 70 E CB 0.691 30.421 29.700 0.050 0.000 1.109 70 E HN 0.252 nan 8.360 nan 0.000 0.442 71 R N 0.637 121.162 120.500 0.043 0.000 2.537 71 R HA 0.001 4.341 4.340 -0.001 0.000 0.280 71 R C 1.025 177.355 176.300 0.051 0.000 1.058 71 R CA -0.160 55.969 56.100 0.048 0.000 1.057 71 R CB 0.788 31.136 30.300 0.079 0.000 0.973 71 R HN 0.487 nan 8.270 nan 0.000 0.438 72 V N 3.672 123.610 119.914 0.039 0.000 2.546 72 V HA -0.155 3.965 4.120 -0.001 0.000 0.254 72 V C 0.651 176.770 176.094 0.042 0.000 1.076 72 V CA 1.832 64.153 62.300 0.035 0.000 1.087 72 V CB 0.080 31.921 31.823 0.030 0.000 0.674 72 V HN 0.584 nan 8.190 nan 0.000 0.470 73 V N -5.015 114.952 119.914 0.089 0.000 3.159 73 V HA 0.563 4.683 4.120 -0.001 0.000 0.308 73 V C 0.143 176.403 176.094 0.277 0.000 1.190 73 V CA -0.733 61.663 62.300 0.159 0.000 1.037 73 V CB 1.547 33.530 31.823 0.266 0.000 1.060 73 V HN 0.425 nan 8.190 nan 0.000 0.437 74 H N 0.282 119.388 119.070 0.060 0.000 2.770 74 H HA -0.230 4.326 4.556 -0.001 0.000 0.309 74 H C 1.454 176.826 175.328 0.072 0.000 1.206 74 H CA 0.637 56.732 56.048 0.079 0.000 1.147 74 H CB -0.975 28.844 29.762 0.095 0.000 1.422 74 H HN 1.210 nan 8.280 nan 0.000 0.420 75 A N 0.715 123.613 122.820 0.131 0.000 1.841 75 A HA -0.099 4.221 4.320 -0.001 0.000 0.214 75 A C 1.551 179.209 177.584 0.123 0.000 1.195 75 A CA 0.966 53.069 52.037 0.109 0.000 0.611 75 A CB 0.067 19.110 19.000 0.072 0.000 0.835 75 A HN 0.122 nan 8.150 nan 0.000 0.443 76 K N 1.299 121.761 120.400 0.104 0.000 2.378 76 K HA 0.420 4.739 4.320 -0.001 0.000 0.288 76 K C -0.111 176.580 176.600 0.152 0.000 1.057 76 K CA 0.817 57.175 56.287 0.119 0.000 0.971 76 K CB -0.175 32.379 32.500 0.090 0.000 0.975 76 K HN 0.516 nan 8.250 nan 0.000 0.475 77 G N 0.898 109.813 108.800 0.190 0.000 2.623 77 G HA2 0.668 4.628 3.960 -0.001 0.000 0.290 77 G HA3 0.668 4.628 3.960 -0.001 0.000 0.290 77 G C -1.853 173.193 174.900 0.242 0.000 1.437 77 G CA -0.429 44.786 45.100 0.191 0.000 0.798 77 G HN 0.586 nan 8.290 nan 0.000 0.488 78 A N -0.993 121.931 122.820 0.173 0.000 2.386 78 A HA 0.992 5.311 4.320 -0.001 0.000 0.311 78 A C 0.091 177.787 177.584 0.185 0.000 1.068 78 A CA -0.051 52.134 52.037 0.247 0.000 0.743 78 A CB 1.915 21.078 19.000 0.271 0.000 1.258 78 A HN 2.018 nan 8.150 nan 0.000 0.429 79 G N -0.590 108.340 108.800 0.217 0.000 2.612 79 G HA2 0.872 4.832 3.960 -0.001 0.000 0.298 79 G HA3 0.872 4.832 3.960 -0.001 0.000 0.298 79 G C -0.685 174.263 174.900 0.081 0.000 1.336 79 G CA 0.060 45.196 45.100 0.060 0.000 0.953 79 G HN 1.834 nan 8.290 nan 0.000 0.482 80 A N -0.148 122.627 122.820 -0.076 0.000 2.588 80 A HA 0.894 5.214 4.320 -0.001 0.000 0.290 80 A C -1.901 175.521 177.584 -0.270 0.000 1.136 80 A CA -0.721 51.328 52.037 0.021 0.000 0.681 80 A CB 1.125 20.227 19.000 0.170 0.000 1.282 80 A HN 0.701 nan 8.150 nan 0.000 0.421 81 F N -0.633 119.345 119.950 0.046 0.000 2.538 81 F HA 0.842 5.369 4.527 -0.001 0.000 0.325 81 F C 0.923 176.723 175.800 -0.000 0.000 1.066 81 F CA 0.190 58.211 58.000 0.034 0.000 0.946 81 F CB 2.395 41.423 39.000 0.047 0.000 1.199 81 F HN 1.040 nan 8.300 nan 0.000 0.473 82 G N 0.124 109.020 108.800 0.161 0.000 2.677 82 G HA2 0.552 4.512 3.960 -0.001 0.000 0.283 82 G HA3 0.552 4.512 3.960 -0.001 0.000 0.283 82 G C -2.248 172.707 174.900 0.092 0.000 1.221 82 G CA -0.561 44.547 45.100 0.013 0.000 0.851 82 G HN 0.690 nan 8.290 nan 0.000 0.504 83 Y N -1.640 118.714 120.300 0.090 0.000 2.625 83 Y HA 0.825 5.374 4.550 -0.001 0.000 0.338 83 Y C -1.789 174.218 175.900 0.178 0.000 1.123 83 Y CA -2.761 55.410 58.100 0.119 0.000 1.046 83 Y CB 1.577 40.095 38.460 0.096 0.000 1.299 83 Y HN 0.662 nan 8.280 nan 0.000 0.464 84 F N 2.190 122.371 119.950 0.385 0.000 2.458 84 F HA 0.623 5.149 4.527 -0.001 0.000 0.336 84 F C -0.658 175.392 175.800 0.416 0.000 1.114 84 F CA -0.983 57.232 58.000 0.359 0.000 0.987 84 F CB 1.587 40.855 39.000 0.445 0.000 1.130 84 F HN 0.776 nan 8.300 nan 0.000 0.458 85 E N 5.361 125.346 120.200 -0.359 0.000 2.176 85 E HA 0.535 4.885 4.350 -0.001 0.000 0.267 85 E C -1.549 174.676 176.600 -0.626 0.000 0.893 85 E CA -0.870 55.333 56.400 -0.328 0.000 0.761 85 E CB 1.710 31.421 29.700 0.019 0.000 1.133 85 E HN 0.544 nan 8.360 nan 0.000 0.409 86 V N 3.931 123.612 119.914 -0.388 0.000 2.686 86 V HA 0.116 4.236 4.120 -0.001 0.000 0.295 86 V C 1.134 177.226 176.094 -0.004 0.000 1.055 86 V CA 0.755 62.969 62.300 -0.143 0.000 1.050 86 V CB 1.172 33.042 31.823 0.078 0.000 0.984 86 V HN 1.025 nan 8.190 nan 0.000 0.482 87 T N -0.215 114.419 114.554 0.134 0.000 2.980 87 T HA 0.263 4.613 4.350 -0.001 0.000 0.252 87 T C 0.276 175.044 174.700 0.113 0.000 0.962 87 T CA 0.024 62.238 62.100 0.189 0.000 0.932 87 T CB 0.189 69.279 68.868 0.370 0.000 1.188 87 T HN 0.646 nan 8.240 nan 0.000 0.500 88 H N 0.642 119.767 119.070 0.093 0.000 2.895 88 H HA 0.643 5.198 4.556 -0.001 0.000 0.373 88 H C -1.531 173.850 175.328 0.089 0.000 1.174 88 H CA -1.169 54.938 56.048 0.097 0.000 1.144 88 H CB 1.429 31.262 29.762 0.119 0.000 1.793 88 H HN 0.046 nan 8.280 nan 0.000 0.551 89 D N 2.511 123.020 120.400 0.181 0.000 2.380 89 D HA 0.125 4.764 4.640 -0.001 0.000 0.230 89 D C 0.198 176.553 176.300 0.092 0.000 1.154 89 D CA -0.269 53.802 54.000 0.118 0.000 0.859 89 D CB 0.456 41.306 40.800 0.083 0.000 1.045 89 D HN 0.650 nan 8.370 nan 0.000 0.495 90 I N 1.002 121.604 120.570 0.053 0.000 3.424 90 I HA 0.164 4.334 4.170 -0.001 0.000 0.339 90 I C 1.096 177.207 176.117 -0.011 0.000 1.549 90 I CA -0.620 60.712 61.300 0.054 0.000 1.049 90 I CB 0.476 38.544 38.000 0.113 0.000 1.439 90 I HN -0.014 nan 8.210 nan 0.000 0.500 91 T N 2.003 116.551 114.554 -0.010 0.000 2.897 91 T HA -0.133 4.217 4.350 -0.001 0.000 0.271 91 T C 2.118 176.787 174.700 -0.052 0.000 1.084 91 T CA 1.807 63.906 62.100 -0.001 0.000 1.123 91 T CB -0.242 68.628 68.868 0.003 0.000 0.865 91 T HN 0.578 nan 8.240 nan 0.000 0.496 92 R N 0.039 120.441 120.500 -0.164 0.000 2.119 92 R HA -0.007 4.333 4.340 -0.001 0.000 0.222 92 R C 1.496 177.659 176.300 -0.230 0.000 1.088 92 R CA 1.253 57.205 56.100 -0.246 0.000 0.984 92 R CB -0.951 29.105 30.300 -0.407 0.000 0.884 92 R HN 0.403 nan 8.270 nan 0.000 0.447 93 Y N 1.111 121.403 120.300 -0.013 0.000 2.269 93 Y HA 0.217 4.767 4.550 -0.001 0.000 0.294 93 Y C 1.267 177.156 175.900 -0.019 0.000 1.120 93 Y CA 0.562 58.649 58.100 -0.022 0.000 1.159 93 Y CB 0.049 38.484 38.460 -0.042 0.000 1.024 93 Y HN 0.032 nan 8.280 nan 0.000 0.532 94 S N -0.233 115.549 115.700 0.138 0.000 2.526 94 S HA 0.366 4.836 4.470 -0.001 0.000 0.293 94 S C 0.317 174.987 174.600 0.115 0.000 1.092 94 S CA -0.858 57.418 58.200 0.125 0.000 0.980 94 S CB 1.102 64.423 63.200 0.201 0.000 1.048 94 S HN 0.379 nan 8.310 nan 0.000 0.483 95 K N 2.463 122.910 120.400 0.079 0.000 2.358 95 K HA 0.489 4.808 4.320 -0.001 0.000 0.197 95 K C 0.540 177.162 176.600 0.037 0.000 1.025 95 K CA -0.072 56.244 56.287 0.047 0.000 1.104 95 K CB 0.179 32.692 32.500 0.021 0.000 0.855 95 K HN 0.499 nan 8.250 nan 0.000 0.531 96 A N 2.492 125.345 122.820 0.055 0.000 2.561 96 A HA -0.012 4.307 4.320 -0.001 0.000 0.251 96 A C 0.780 178.301 177.584 -0.106 0.000 1.062 96 A CA -0.009 51.984 52.037 -0.074 0.000 0.761 96 A CB 0.176 19.049 19.000 -0.213 0.000 0.986 96 A HN 0.354 nan 8.150 nan 0.000 0.510 97 K N 2.181 122.503 120.400 -0.130 0.000 2.173 97 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 97 K C 1.662 178.182 176.600 -0.134 0.000 1.046 97 K CA 1.516 57.740 56.287 -0.106 0.000 0.929 97 K CB -0.288 32.164 32.500 -0.081 0.000 0.720 97 K HN 0.595 nan 8.250 nan 0.000 0.453 98 V N 0.811 120.544 119.914 -0.301 0.000 2.982 98 V HA -0.198 3.922 4.120 -0.001 0.000 0.265 98 V C 0.859 176.812 176.094 -0.236 0.000 1.122 98 V CA 1.602 63.703 62.300 -0.331 0.000 1.143 98 V CB -0.349 31.110 31.823 -0.607 0.000 0.726 98 V HN 0.177 nan 8.190 nan 0.000 0.507 99 F N -1.037 118.961 119.950 0.080 0.000 2.706 99 F HA 0.317 4.844 4.527 -0.001 0.000 0.313 99 F C 1.730 177.533 175.800 0.004 0.000 1.096 99 F CA -0.440 57.620 58.000 0.099 0.000 1.219 99 F CB -0.446 38.605 39.000 0.085 0.000 1.051 99 F HN 0.105 nan 8.300 nan 0.000 0.568 100 E N 0.095 120.327 120.200 0.054 0.000 2.246 100 E HA -0.251 4.098 4.350 -0.001 0.000 0.232 100 E C 0.443 176.810 176.600 -0.388 0.000 1.087 100 E CA 2.011 58.289 56.400 -0.204 0.000 0.964 100 E CB 0.022 29.569 29.700 -0.255 0.000 0.827 100 E HN 0.334 nan 8.360 nan 0.000 0.476 101 H N -2.457 116.677 119.070 0.106 0.000 3.043 101 H HA 0.315 4.871 4.556 -0.001 0.000 0.302 101 H C -0.358 175.017 175.328 0.077 0.000 1.506 101 H CA -0.797 55.297 56.048 0.077 0.000 1.282 101 H CB 0.611 30.400 29.762 0.045 0.000 1.914 101 H HN -0.045 nan 8.280 nan 0.000 0.625 102 I N 1.321 122.017 120.570 0.210 0.000 2.312 102 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 102 I C 1.141 177.296 176.117 0.063 0.000 1.031 102 I CA 0.574 61.936 61.300 0.104 0.000 1.293 102 I CB 0.135 38.168 38.000 0.055 0.000 1.403 102 I HN 0.983 nan 8.210 nan 0.000 0.484 103 G N 5.304 114.125 108.800 0.036 0.000 2.138 103 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.193 103 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.193 103 G C 0.326 175.223 174.900 -0.006 0.000 0.998 103 G CA -0.558 44.541 45.100 -0.001 0.000 0.668 103 G HN 0.488 nan 8.290 nan 0.000 0.516 104 K N 1.020 121.434 120.400 0.024 0.000 2.316 104 K HA 0.327 4.646 4.320 -0.001 0.000 0.289 104 K C 0.458 177.059 176.600 0.001 0.000 1.070 104 K CA -0.453 55.858 56.287 0.039 0.000 0.928 104 K CB 0.314 32.874 32.500 0.100 0.000 1.039 104 K HN 0.176 nan 8.250 nan 0.000 0.480 105 R N 1.969 122.461 120.500 -0.012 0.000 2.404 105 R HA 0.357 4.697 4.340 -0.001 0.000 0.291 105 R C -0.338 176.029 176.300 0.111 0.000 1.025 105 R CA -0.307 55.786 56.100 -0.011 0.000 0.991 105 R CB 1.288 31.496 30.300 -0.153 0.000 1.053 105 R HN 0.488 nan 8.270 nan 0.000 0.479 106 T N 4.108 118.803 114.554 0.234 0.000 3.011 106 T HA 0.310 4.659 4.350 -0.001 0.000 0.303 106 T C -2.700 172.187 174.700 0.312 0.000 0.997 106 T CA -1.387 60.878 62.100 0.276 0.000 1.007 106 T CB 2.290 71.386 68.868 0.381 0.000 1.017 106 T HN 0.231 nan 8.240 nan 0.000 0.443 107 P HA 0.315 nan 4.420 nan 0.000 0.267 107 P C -0.509 177.014 177.300 0.372 0.000 1.209 107 P CA -0.298 63.004 63.100 0.336 0.000 0.763 107 P CB 0.140 32.033 31.700 0.322 0.000 0.816 108 I N -0.262 120.446 120.570 0.230 0.000 2.892 108 I HA 0.931 5.101 4.170 -0.001 0.000 0.306 108 I C -1.186 174.956 176.117 0.042 0.000 1.078 108 I CA -1.560 59.702 61.300 -0.064 0.000 1.032 108 I CB 2.667 40.405 38.000 -0.436 0.000 1.229 108 I HN 0.239 nan 8.210 nan 0.000 0.435 109 A N 3.816 126.543 122.820 -0.155 0.000 2.435 109 A HA 0.890 5.210 4.320 -0.001 0.000 0.304 109 A C -1.167 176.252 177.584 -0.276 0.000 1.064 109 A CA -0.610 51.279 52.037 -0.247 0.000 0.727 109 A CB 1.935 20.840 19.000 -0.157 0.000 1.284 109 A HN 0.616 nan 8.150 nan 0.000 0.415 110 V N 1.284 120.990 119.914 -0.347 0.000 2.971 110 V HA 0.691 4.810 4.120 -0.001 0.000 0.309 110 V C -0.339 175.548 176.094 -0.346 0.000 1.130 110 V CA -0.687 61.399 62.300 -0.357 0.000 0.964 110 V CB 2.189 33.735 31.823 -0.462 0.000 1.029 110 V HN 0.989 nan 8.190 nan 0.000 0.427 111 R N 2.134 122.386 120.500 -0.413 0.000 2.574 111 R HA 0.646 4.986 4.340 -0.001 0.000 0.288 111 R C -2.065 173.945 176.300 -0.484 0.000 1.004 111 R CA -0.466 55.459 56.100 -0.291 0.000 0.895 111 R CB 1.588 31.894 30.300 0.010 0.000 1.191 111 R HN 0.553 nan 8.270 nan 0.000 0.444 112 F N 1.780 121.556 119.950 -0.291 0.000 2.422 112 F HA 0.496 5.023 4.527 -0.001 0.000 0.333 112 F C 0.273 175.939 175.800 -0.224 0.000 1.095 112 F CA -0.112 57.640 58.000 -0.414 0.000 1.038 112 F CB 2.201 40.645 39.000 -0.926 0.000 1.156 112 F HN 0.532 nan 8.300 nan 0.000 0.483 113 S N -0.497 115.288 115.700 0.142 0.000 2.537 113 S HA 0.574 5.044 4.470 -0.001 0.000 0.271 113 S C -0.460 174.205 174.600 0.108 0.000 1.148 113 S CA -0.861 57.440 58.200 0.169 0.000 0.868 113 S CB 1.244 64.588 63.200 0.239 0.000 1.115 113 S HN 0.772 nan 8.310 nan 0.000 0.461 114 T N -0.370 114.215 114.554 0.052 0.000 2.753 114 T HA 0.613 4.962 4.350 -0.001 0.000 0.309 114 T C 0.910 175.436 174.700 -0.290 0.000 1.043 114 T CA 0.072 62.151 62.100 -0.036 0.000 0.964 114 T CB 0.156 69.034 68.868 0.017 0.000 1.206 114 T HN 0.638 nan 8.240 nan 0.000 0.528 115 V N 0.244 119.998 119.914 -0.265 0.000 3.405 115 V HA 0.402 4.521 4.120 -0.001 0.000 0.211 115 V C 2.809 178.804 176.094 -0.166 0.000 1.151 115 V CA 0.507 62.582 62.300 -0.375 0.000 1.323 115 V CB -1.143 30.539 31.823 -0.235 0.000 1.357 115 V HN 1.024 nan 8.190 nan 0.000 0.506 116 A N 0.661 123.391 122.820 -0.149 0.000 2.248 116 A HA 0.255 4.575 4.320 -0.001 0.000 0.210 116 A C 1.215 178.730 177.584 -0.115 0.000 1.174 116 A CA 0.988 52.926 52.037 -0.164 0.000 0.750 116 A CB -1.159 17.704 19.000 -0.229 0.000 0.780 116 A HN 0.606 nan 8.150 nan 0.000 0.478 117 G N -0.102 108.652 108.800 -0.076 0.000 2.338 117 G HA2 0.486 4.445 3.960 -0.001 0.000 0.298 117 G HA3 0.486 4.445 3.960 -0.001 0.000 0.298 117 G C -0.385 174.504 174.900 -0.018 0.000 1.140 117 G CA -0.404 44.669 45.100 -0.045 0.000 0.860 117 G HN 0.355 nan 8.290 nan 0.000 0.470 118 E N 0.938 121.128 120.200 -0.017 0.000 2.428 118 E HA 0.137 4.487 4.350 -0.001 0.000 0.257 118 E C 1.707 178.325 176.600 0.030 0.000 1.197 118 E CA 0.083 56.486 56.400 0.006 0.000 0.974 118 E CB 0.519 30.222 29.700 0.004 0.000 0.976 118 E HN 0.342 nan 8.360 nan 0.000 0.463 119 S N 0.230 115.956 115.700 0.044 0.000 2.392 119 S HA -0.196 4.274 4.470 -0.001 0.000 0.232 119 S C 1.757 176.387 174.600 0.050 0.000 1.041 119 S CA 1.454 59.691 58.200 0.062 0.000 1.026 119 S CB -0.388 62.853 63.200 0.069 0.000 0.845 119 S HN 0.718 nan 8.310 nan 0.000 0.465 120 G N 1.349 110.171 108.800 0.036 0.000 2.712 120 G HA2 0.090 4.049 3.960 -0.001 0.000 0.212 120 G HA3 0.090 4.049 3.960 -0.001 0.000 0.212 120 G C 0.673 175.589 174.900 0.027 0.000 1.142 120 G CA 0.431 45.548 45.100 0.028 0.000 0.789 120 G HN 0.625 nan 8.290 nan 0.000 0.535 121 S N 0.134 115.851 115.700 0.027 0.000 2.586 121 S HA 0.437 4.906 4.470 -0.001 0.000 0.256 121 S C 0.384 175.005 174.600 0.036 0.000 1.392 121 S CA 0.123 58.338 58.200 0.024 0.000 0.983 121 S CB 0.890 64.099 63.200 0.015 0.000 0.897 121 S HN 0.832 nan 8.310 nan 0.000 0.566 122 A N 0.254 123.096 122.820 0.037 0.000 2.312 122 A HA 0.452 4.772 4.320 -0.001 0.000 0.326 122 A C 0.905 178.524 177.584 0.059 0.000 1.172 122 A CA -0.712 51.353 52.037 0.047 0.000 0.821 122 A CB 0.342 19.367 19.000 0.042 0.000 1.166 122 A HN 0.885 nan 8.150 nan 0.000 0.493 123 D N 0.985 121.432 120.400 0.079 0.000 2.092 123 D HA -0.121 4.519 4.640 -0.001 0.000 0.193 123 D C 1.115 177.462 176.300 0.078 0.000 0.994 123 D CA 2.327 56.384 54.000 0.096 0.000 0.828 123 D CB -0.309 40.552 40.800 0.102 0.000 0.963 123 D HN 0.718 nan 8.370 nan 0.000 0.450 124 T N 0.159 114.752 114.554 0.065 0.000 2.987 124 T HA 0.383 4.732 4.350 -0.001 0.000 0.288 124 T C 0.030 174.748 174.700 0.029 0.000 0.981 124 T CA -0.612 61.514 62.100 0.042 0.000 1.031 124 T CB -0.268 68.600 68.868 -0.000 0.000 0.976 124 T HN -0.014 nan 8.240 nan 0.000 0.612 125 V N 0.325 120.260 119.914 0.036 0.000 2.969 125 V HA 0.645 4.765 4.120 -0.001 0.000 0.304 125 V C -0.193 175.916 176.094 0.025 0.000 1.192 125 V CA -1.766 60.549 62.300 0.025 0.000 0.962 125 V CB 1.623 33.458 31.823 0.020 0.000 1.045 125 V HN 0.767 nan 8.190 nan 0.000 0.428 126 R N 2.249 122.751 120.500 0.003 0.000 2.549 126 R HA 0.403 4.742 4.340 -0.001 0.000 0.336 126 R C -0.733 175.570 176.300 0.006 0.000 0.891 126 R CA 1.386 57.470 56.100 -0.028 0.000 1.102 126 R CB -0.908 29.307 30.300 -0.141 0.000 0.899 126 R HN 1.028 nan 8.270 nan 0.000 0.407 127 D N 4.016 124.449 120.400 0.054 0.000 2.721 127 D HA 0.253 4.893 4.640 -0.001 0.000 0.221 127 D C -2.884 173.492 176.300 0.127 0.000 1.208 127 D CA -1.283 52.764 54.000 0.079 0.000 0.755 127 D CB 1.602 42.422 40.800 0.034 0.000 1.732 127 D HN 0.232 nan 8.370 nan 0.000 0.490 128 P HA 0.378 nan 4.420 nan 0.000 0.270 128 P C -0.712 176.688 177.300 0.168 0.000 1.223 128 P CA -0.412 62.812 63.100 0.207 0.000 0.785 128 P CB 0.556 32.433 31.700 0.295 0.000 0.923 129 R N 0.577 121.203 120.500 0.210 0.000 2.346 129 R HA 0.589 4.928 4.340 -0.001 0.000 0.311 129 R C 0.314 176.782 176.300 0.281 0.000 0.983 129 R CA -0.268 55.964 56.100 0.220 0.000 0.880 129 R CB 0.559 31.005 30.300 0.243 0.000 1.100 129 R HN 0.602 nan 8.270 nan 0.000 0.453 130 G N 2.677 111.659 108.800 0.303 0.000 2.355 130 G HA2 0.353 4.313 3.960 -0.001 0.000 0.276 130 G HA3 0.353 4.313 3.960 -0.001 0.000 0.276 130 G C -1.260 173.757 174.900 0.195 0.000 1.198 130 G CA 0.027 45.366 45.100 0.399 0.000 0.876 130 G HN 0.379 nan 8.290 nan 0.000 0.478 131 F N 2.660 122.563 119.950 -0.078 0.000 2.577 131 F HA 0.670 5.197 4.527 -0.001 0.000 0.344 131 F C -0.141 175.379 175.800 -0.467 0.000 1.145 131 F CA -1.974 55.841 58.000 -0.309 0.000 0.996 131 F CB 1.593 40.486 39.000 -0.179 0.000 1.248 131 F HN 0.641 nan 8.300 nan 0.000 0.447 132 A N 5.514 128.072 122.820 -0.436 0.000 2.335 132 A HA 0.768 5.088 4.320 -0.001 0.000 0.304 132 A C -1.763 175.121 177.584 -1.167 0.000 1.118 132 A CA -0.592 50.852 52.037 -0.989 0.000 0.757 132 A CB 1.296 19.361 19.000 -1.558 0.000 1.188 132 A HN 0.374 nan 8.150 nan 0.000 0.460 133 V N 2.628 121.940 119.914 -1.003 0.000 2.459 133 V HA 0.436 4.556 4.120 -0.001 0.000 0.295 133 V C 0.165 175.806 176.094 -0.754 0.000 1.029 133 V CA -0.585 61.157 62.300 -0.930 0.000 0.874 133 V CB 1.734 32.792 31.823 -1.276 0.000 0.985 133 V HN 0.861 nan 8.190 nan 0.000 0.438 134 K N 4.713 124.813 120.400 -0.499 0.000 2.334 134 K HA 0.472 4.791 4.320 -0.001 0.000 0.265 134 K C -1.340 174.776 176.600 -0.807 0.000 1.039 134 K CA -0.438 55.551 56.287 -0.497 0.000 0.920 134 K CB 0.445 32.684 32.500 -0.435 0.000 1.160 134 K HN 0.471 nan 8.250 nan 0.000 0.451 135 F N 4.221 123.773 119.950 -0.663 0.000 2.413 135 F HA 0.202 4.728 4.527 -0.001 0.000 0.359 135 F C -0.306 175.261 175.800 -0.388 0.000 1.122 135 F CA -0.457 57.260 58.000 -0.473 0.000 1.160 135 F CB 0.447 39.184 39.000 -0.439 0.000 1.146 135 F HN 0.419 nan 8.300 nan 0.000 0.514 136 Y N 1.924 122.213 120.300 -0.019 0.000 2.650 136 Y HA 0.258 4.808 4.550 -0.001 0.000 0.343 136 Y C 0.941 176.766 175.900 -0.124 0.000 1.078 136 Y CA -0.855 57.147 58.100 -0.164 0.000 1.356 136 Y CB -0.106 38.079 38.460 -0.457 0.000 1.204 136 Y HN 0.553 nan 8.280 nan 0.000 0.508 137 T N -2.230 112.354 114.554 0.049 0.000 2.923 137 T HA 0.264 4.613 4.350 -0.001 0.000 0.281 137 T C 0.910 175.601 174.700 -0.015 0.000 0.995 137 T CA -0.752 61.362 62.100 0.023 0.000 0.985 137 T CB 1.149 70.022 68.868 0.008 0.000 1.114 137 T HN 0.522 nan 8.240 nan 0.000 0.548 138 E N -0.121 120.068 120.200 -0.019 0.000 2.472 138 E HA 0.007 4.357 4.350 -0.001 0.000 0.200 138 E C 0.492 177.078 176.600 -0.024 0.000 1.046 138 E CA 0.598 56.985 56.400 -0.022 0.000 0.871 138 E CB 0.039 29.730 29.700 -0.015 0.000 0.806 138 E HN 0.513 nan 8.360 nan 0.000 0.533 139 D N -0.124 120.259 120.400 -0.029 0.000 2.463 139 D HA 0.218 4.858 4.640 -0.001 0.000 0.224 139 D C 0.566 176.855 176.300 -0.017 0.000 1.174 139 D CA 0.539 54.522 54.000 -0.029 0.000 0.829 139 D CB 0.566 41.337 40.800 -0.048 0.000 0.993 139 D HN 0.172 nan 8.370 nan 0.000 0.497 140 G N 0.986 109.779 108.800 -0.011 0.000 2.582 140 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.222 140 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.222 140 G C -0.613 174.298 174.900 0.018 0.000 1.311 140 G CA -0.981 44.120 45.100 0.002 0.000 0.915 140 G HN 0.137 nan 8.290 nan 0.000 0.528 141 N N -0.234 118.478 118.700 0.020 0.000 2.479 141 N HA 0.547 5.286 4.740 -0.001 0.000 0.285 141 N C -0.828 174.727 175.510 0.076 0.000 1.075 141 N CA -0.154 52.891 53.050 -0.008 0.000 0.967 141 N CB 1.449 39.881 38.487 -0.091 0.000 1.137 141 N HN 0.769 nan 8.380 nan 0.000 0.472 142 W N 3.033 124.261 121.300 -0.120 0.000 2.336 142 W HA 0.380 5.039 4.660 -0.001 0.000 0.315 142 W C -1.392 175.079 176.519 -0.081 0.000 1.016 142 W CA -0.946 56.326 57.345 -0.122 0.000 1.318 142 W CB 0.443 29.769 29.460 -0.223 0.000 1.247 142 W HN 0.307 nan 8.180 nan 0.000 0.414 143 D N 5.801 126.137 120.400 -0.106 0.000 2.316 143 D HA 0.102 4.742 4.640 -0.001 0.000 0.245 143 D C -0.461 175.577 176.300 -0.437 0.000 1.171 143 D CA -0.218 53.633 54.000 -0.248 0.000 0.856 143 D CB 1.787 42.586 40.800 -0.002 0.000 1.090 143 D HN 0.400 nan 8.370 nan 0.000 0.476 144 L N 4.748 125.521 121.223 -0.750 0.000 2.397 144 L HA 0.147 4.486 4.340 -0.001 0.000 0.263 144 L C -0.587 175.947 176.870 -0.561 0.000 1.136 144 L CA -0.588 53.808 54.840 -0.739 0.000 1.019 144 L CB 0.440 41.836 42.059 -1.106 0.000 1.352 144 L HN 0.064 nan 8.230 nan 0.000 0.420 145 V N 5.531 125.223 119.914 -0.370 0.000 2.266 145 V HA 0.317 4.437 4.120 -0.001 0.000 0.240 145 V C 1.312 177.260 176.094 -0.243 0.000 1.225 145 V CA 0.362 62.439 62.300 -0.371 0.000 1.237 145 V CB -0.818 30.768 31.823 -0.394 0.000 1.343 145 V HN 0.794 nan 8.190 nan 0.000 0.496 146 G N 3.441 112.104 108.800 -0.229 0.000 2.641 146 G HA2 0.579 4.538 3.960 -0.001 0.000 0.239 146 G HA3 0.579 4.538 3.960 -0.001 0.000 0.239 146 G C -0.575 174.344 174.900 0.031 0.000 1.402 146 G CA -0.516 44.554 45.100 -0.050 0.000 1.046 146 G HN 0.562 nan 8.290 nan 0.000 0.565 147 N N -1.958 116.815 118.700 0.121 0.000 3.020 147 N HA 0.177 4.916 4.740 -0.001 0.000 0.248 147 N C 0.290 175.968 175.510 0.280 0.000 1.480 147 N CA -0.615 52.564 53.050 0.215 0.000 0.874 147 N CB 1.206 39.810 38.487 0.196 0.000 1.433 147 N HN 0.423 nan 8.380 nan 0.000 0.530 148 N N -1.083 117.809 118.700 0.319 0.000 2.383 148 N HA 0.005 4.745 4.740 -0.001 0.000 0.192 148 N C -0.439 175.318 175.510 0.412 0.000 1.141 148 N CA 0.275 53.577 53.050 0.419 0.000 0.851 148 N CB 0.229 38.935 38.487 0.365 0.000 0.976 148 N HN 0.438 nan 8.380 nan 0.000 0.465 149 T N 0.016 114.598 114.554 0.048 0.000 2.900 149 T HA 0.448 4.798 4.350 -0.001 0.000 0.295 149 T C -2.706 171.655 174.700 -0.565 0.000 1.044 149 T CA -1.778 59.923 62.100 -0.664 0.000 0.995 149 T CB 2.343 70.555 68.868 -1.092 0.000 1.072 149 T HN -0.187 nan 8.240 nan 0.000 0.473 150 P HA 0.312 nan 4.420 nan 0.000 0.257 150 P C -0.105 177.051 177.300 -0.241 0.000 1.325 150 P CA -0.015 62.867 63.100 -0.365 0.000 0.850 150 P CB -0.580 30.938 31.700 -0.303 0.000 1.324 151 I N -6.538 113.848 120.570 -0.306 0.000 3.191 151 I HA 0.662 4.832 4.170 -0.001 0.000 0.313 151 I C -1.082 174.988 176.117 -0.079 0.000 1.193 151 I CA -1.531 59.660 61.300 -0.182 0.000 0.968 151 I CB 1.890 39.752 38.000 -0.230 0.000 1.262 151 I HN -0.338 nan 8.210 nan 0.000 0.456 152 F N 0.463 120.311 119.950 -0.170 0.000 2.679 152 F HA 0.581 5.107 4.527 -0.001 0.000 0.341 152 F C 0.075 175.811 175.800 -0.107 0.000 1.095 152 F CA -1.028 56.944 58.000 -0.046 0.000 1.004 152 F CB 1.806 40.878 39.000 0.121 0.000 1.388 152 F HN 0.431 nan 8.300 nan 0.000 0.505 153 F N 1.840 121.410 119.950 -0.633 0.000 2.661 153 F HA 0.195 4.721 4.527 -0.001 0.000 0.298 153 F C 0.341 176.085 175.800 -0.093 0.000 1.137 153 F CA 0.460 58.206 58.000 -0.424 0.000 1.454 153 F CB -0.074 38.460 39.000 -0.777 0.000 1.103 153 F HN 0.074 nan 8.300 nan 0.000 0.577 154 I N -1.906 118.856 120.570 0.320 0.000 2.775 154 I HA 0.398 4.568 4.170 -0.001 0.000 0.295 154 I C -0.413 175.877 176.117 0.290 0.000 1.287 154 I CA -1.234 60.244 61.300 0.296 0.000 1.029 154 I CB 2.251 40.472 38.000 0.370 0.000 1.282 154 I HN -0.074 nan 8.210 nan 0.000 0.426 155 R N 1.924 122.541 120.500 0.195 0.000 3.311 155 R HA 0.507 4.847 4.340 -0.001 0.000 0.332 155 R C -0.980 175.404 176.300 0.140 0.000 1.317 155 R CA -0.391 55.806 56.100 0.161 0.000 1.192 155 R CB 0.053 30.424 30.300 0.119 0.000 1.454 155 R HN 0.697 nan 8.270 nan 0.000 0.605 156 D N 0.084 120.583 120.400 0.164 0.000 2.400 156 D HA 0.110 4.749 4.640 -0.001 0.000 0.197 156 D C 0.591 176.986 176.300 0.157 0.000 1.295 156 D CA -0.126 53.951 54.000 0.129 0.000 0.878 156 D CB 1.702 42.572 40.800 0.116 0.000 1.659 156 D HN 0.099 nan 8.370 nan 0.000 0.546 157 A N 4.049 126.936 122.820 0.111 0.000 1.896 157 A HA -0.233 4.086 4.320 -0.001 0.000 0.220 157 A C 2.374 180.060 177.584 0.170 0.000 1.206 157 A CA 1.728 53.836 52.037 0.119 0.000 0.647 157 A CB -0.752 18.275 19.000 0.046 0.000 0.828 157 A HN 0.717 nan 8.150 nan 0.000 0.455 158 L N -0.890 120.401 121.223 0.114 0.000 2.085 158 L HA -0.287 4.053 4.340 -0.001 0.000 0.218 158 L C 2.562 179.519 176.870 0.144 0.000 1.080 158 L CA 1.448 56.350 54.840 0.103 0.000 0.776 158 L CB -0.521 41.580 42.059 0.069 0.000 0.891 158 L HN 0.424 nan 8.230 nan 0.000 0.437 159 L N -1.809 119.537 121.223 0.204 0.000 2.093 159 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 159 L C 2.491 179.518 176.870 0.261 0.000 1.085 159 L CA 1.589 56.588 54.840 0.265 0.000 0.755 159 L CB -1.104 41.169 42.059 0.357 0.000 0.904 159 L HN 0.229 nan 8.230 nan 0.000 0.435 160 F N 2.374 122.428 119.950 0.173 0.000 2.048 160 F HA -0.253 4.273 4.527 -0.001 0.000 0.296 160 F C -0.215 175.575 175.800 -0.017 0.000 1.109 160 F CA 2.703 60.805 58.000 0.170 0.000 1.214 160 F CB -1.725 37.350 39.000 0.125 0.000 0.963 160 F HN 0.108 nan 8.300 nan 0.000 0.491 161 P HA -0.168 nan 4.420 nan 0.000 0.216 161 P C 1.726 178.584 177.300 -0.738 0.000 1.153 161 P CA 2.406 65.261 63.100 -0.408 0.000 0.858 161 P CB -0.227 31.336 31.700 -0.227 0.000 0.789 162 S N -0.777 114.675 115.700 -0.413 0.000 2.383 162 S HA -0.113 4.356 4.470 -0.001 0.000 0.227 162 S C 1.642 175.874 174.600 -0.614 0.000 1.026 162 S CA 0.880 58.859 58.200 -0.368 0.000 0.981 162 S CB -1.060 62.105 63.200 -0.059 0.000 0.818 162 S HN 0.131 nan 8.310 nan 0.000 0.472 163 F N 3.153 122.567 119.950 -0.894 0.000 2.039 163 F HA -0.028 4.499 4.527 -0.001 0.000 0.294 163 F C 1.876 177.093 175.800 -0.972 0.000 1.130 163 F CA 0.886 58.028 58.000 -1.430 0.000 1.189 163 F CB -0.835 37.666 39.000 -0.832 0.000 0.983 163 F HN 0.018 nan 8.300 nan 0.000 0.471 164 I N 1.119 120.861 120.570 -1.379 0.000 2.181 164 I HA -0.382 3.787 4.170 -0.001 0.000 0.247 164 I C 2.601 178.291 176.117 -0.711 0.000 1.081 164 I CA 2.029 62.585 61.300 -1.240 0.000 1.340 164 I CB -1.756 35.654 38.000 -0.983 0.000 1.036 164 I HN 0.409 nan 8.210 nan 0.000 0.417 165 H N 0.233 118.922 119.070 -0.635 0.000 2.353 165 H HA -0.129 4.426 4.556 -0.001 0.000 0.300 165 H C 2.488 177.540 175.328 -0.459 0.000 1.090 165 H CA 1.435 57.219 56.048 -0.440 0.000 1.327 165 H CB 0.109 29.688 29.762 -0.305 0.000 1.383 165 H HN 0.421 nan 8.280 nan 0.000 0.508 166 S N 0.919 116.354 115.700 -0.443 0.000 2.387 166 S HA -0.227 4.242 4.470 -0.001 0.000 0.230 166 S C 1.950 176.267 174.600 -0.472 0.000 1.035 166 S CA 1.172 59.107 58.200 -0.442 0.000 1.014 166 S CB -0.146 62.715 63.200 -0.564 0.000 0.836 166 S HN 0.401 nan 8.310 nan 0.000 0.466 167 Q N 1.175 120.601 119.800 -0.624 0.000 2.083 167 Q HA 0.144 4.484 4.340 -0.001 0.000 0.198 167 Q C 1.227 177.013 176.000 -0.356 0.000 0.969 167 Q CA 0.786 56.273 55.803 -0.526 0.000 0.838 167 Q CB -0.257 28.078 28.738 -0.671 0.000 0.900 167 Q HN 0.540 nan 8.270 nan 0.000 0.436 168 K N 1.289 121.481 120.400 -0.348 0.000 2.797 168 K HA 0.080 4.400 4.320 -0.001 0.000 0.307 168 K C 0.778 177.228 176.600 -0.250 0.000 1.072 168 K CA 0.063 56.187 56.287 -0.272 0.000 0.981 168 K CB -0.092 32.252 32.500 -0.260 0.000 1.078 168 K HN 0.032 nan 8.250 nan 0.000 0.459 169 R N 1.285 121.622 120.500 -0.271 0.000 2.543 169 R HA 0.111 4.451 4.340 -0.001 0.000 0.268 169 R C 0.613 176.785 176.300 -0.214 0.000 1.067 169 R CA -0.594 55.331 56.100 -0.292 0.000 1.142 169 R CB 0.254 30.234 30.300 -0.533 0.000 1.110 169 R HN 0.486 nan 8.270 nan 0.000 0.549 170 N N 1.842 120.448 118.700 -0.157 0.000 2.497 170 N HA 0.018 4.758 4.740 -0.001 0.000 0.268 170 N C -1.859 173.621 175.510 -0.049 0.000 1.171 170 N CA -1.408 51.591 53.050 -0.085 0.000 0.948 170 N CB 1.208 39.669 38.487 -0.044 0.000 1.069 170 N HN 0.228 nan 8.380 nan 0.000 0.460 171 P HA -0.180 nan 4.420 nan 0.000 0.217 171 P C 0.885 178.192 177.300 0.012 0.000 1.148 171 P CA 1.517 64.601 63.100 -0.026 0.000 0.834 171 P CB 0.343 32.020 31.700 -0.038 0.000 0.783 172 Q N -1.250 118.558 119.800 0.014 0.000 2.481 172 Q HA -0.022 4.318 4.340 -0.001 0.000 0.219 172 Q C 1.767 177.791 176.000 0.039 0.000 0.920 172 Q CA 1.338 57.154 55.803 0.021 0.000 0.915 172 Q CB -0.214 28.531 28.738 0.013 0.000 1.057 172 Q HN 0.199 nan 8.270 nan 0.000 0.581 173 T N -3.033 111.545 114.554 0.040 0.000 3.100 173 T HA 0.005 4.355 4.350 -0.001 0.000 0.253 173 T C 0.459 175.225 174.700 0.109 0.000 1.118 173 T CA 0.807 62.938 62.100 0.052 0.000 1.058 173 T CB -0.156 68.730 68.868 0.030 0.000 0.953 173 T HN 0.634 nan 8.240 nan 0.000 0.515 174 H N -0.237 118.811 119.070 -0.035 0.000 3.580 174 H HA -0.153 4.402 4.556 -0.001 0.000 0.224 174 H C -0.424 174.879 175.328 -0.041 0.000 1.047 174 H CA 1.083 57.105 56.048 -0.043 0.000 1.204 174 H CB -2.203 27.537 29.762 -0.037 0.000 1.193 174 H HN 0.559 nan 8.280 nan 0.000 0.319 175 L N 0.317 121.512 121.223 -0.048 0.000 2.416 175 L HA 0.318 4.657 4.340 -0.001 0.000 0.262 175 L C 0.918 177.720 176.870 -0.112 0.000 1.093 175 L CA -0.929 53.866 54.840 -0.075 0.000 0.801 175 L CB 0.513 42.559 42.059 -0.021 0.000 1.191 175 L HN -0.068 nan 8.230 nan 0.000 0.459 176 K N 1.475 121.812 120.400 -0.105 0.000 2.401 176 K HA 0.102 4.422 4.320 -0.001 0.000 0.278 176 K C -0.809 175.754 176.600 -0.062 0.000 1.018 176 K CA 0.095 56.321 56.287 -0.103 0.000 0.981 176 K CB 0.499 32.946 32.500 -0.089 0.000 0.933 176 K HN 0.497 nan 8.250 nan 0.000 0.477 177 D N 3.869 124.234 120.400 -0.058 0.000 2.549 177 D HA 0.186 4.826 4.640 -0.001 0.000 0.251 177 D C -1.828 174.489 176.300 0.028 0.000 1.153 177 D CA -1.985 52.008 54.000 -0.012 0.000 0.861 177 D CB 1.837 42.624 40.800 -0.023 0.000 1.207 177 D HN 0.087 nan 8.370 nan 0.000 0.543 178 P HA -0.065 nan 4.420 nan 0.000 0.217 178 P C 0.902 178.338 177.300 0.226 0.000 1.151 178 P CA 0.562 63.838 63.100 0.293 0.000 0.828 178 P CB 0.753 32.735 31.700 0.470 0.000 0.788 179 D N -0.289 120.205 120.400 0.157 0.000 2.149 179 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 179 D C 2.065 178.418 176.300 0.088 0.000 1.001 179 D CA 1.369 55.438 54.000 0.115 0.000 0.849 179 D CB -0.360 40.492 40.800 0.087 0.000 0.939 179 D HN 0.235 nan 8.370 nan 0.000 0.449 180 M N -0.126 119.494 119.600 0.033 0.000 2.098 180 M HA -0.112 4.368 4.480 -0.001 0.000 0.262 180 M C 2.381 178.622 176.300 -0.097 0.000 1.072 180 M CA 0.648 55.936 55.300 -0.020 0.000 1.133 180 M CB -0.392 32.164 32.600 -0.073 0.000 1.344 180 M HN -0.143 nan 8.290 nan 0.000 0.414 181 V N 0.361 120.150 119.914 -0.208 0.000 2.239 181 V HA -0.315 3.804 4.120 -0.001 0.000 0.246 181 V C 1.929 177.748 176.094 -0.459 0.000 1.037 181 V CA 2.519 64.495 62.300 -0.539 0.000 1.012 181 V CB -1.065 30.360 31.823 -0.664 0.000 0.650 181 V HN 0.587 nan 8.190 nan 0.000 0.467 182 W N 0.031 121.342 121.300 0.018 0.000 2.313 182 W HA -0.234 4.425 4.660 -0.001 0.000 0.293 182 W C 2.334 178.910 176.519 0.096 0.000 1.216 182 W CA 1.418 58.847 57.345 0.141 0.000 1.223 182 W CB -0.549 28.964 29.460 0.088 0.000 1.138 182 W HN 0.403 nan 8.180 nan 0.000 0.535 183 D N -0.376 120.151 120.400 0.212 0.000 2.084 183 D HA -0.253 4.387 4.640 -0.001 0.000 0.194 183 D C 1.845 178.241 176.300 0.160 0.000 0.990 183 D CA 1.476 55.579 54.000 0.172 0.000 0.826 183 D CB -0.574 40.321 40.800 0.158 0.000 0.971 183 D HN 0.035 nan 8.370 nan 0.000 0.453 184 F N 0.215 120.151 119.950 -0.023 0.000 2.043 184 F HA -0.208 4.318 4.527 -0.001 0.000 0.297 184 F C 1.996 177.844 175.800 0.080 0.000 1.121 184 F CA 1.714 59.689 58.000 -0.043 0.000 1.199 184 F CB -0.616 38.261 39.000 -0.205 0.000 0.968 184 F HN 0.110 nan 8.300 nan 0.000 0.478 185 W N 0.381 121.677 121.300 -0.007 0.000 2.338 185 W HA -0.180 4.479 4.660 -0.001 0.000 0.304 185 W C 3.077 179.524 176.519 -0.121 0.000 1.212 185 W CA 1.642 58.932 57.345 -0.092 0.000 1.264 185 W CB -1.788 27.711 29.460 0.065 0.000 1.142 185 W HN 0.239 nan 8.180 nan 0.000 0.512 186 S N 0.434 116.262 115.700 0.212 0.000 2.359 186 S HA -0.167 4.303 4.470 -0.001 0.000 0.224 186 S C 1.872 176.465 174.600 -0.011 0.000 1.035 186 S CA 1.474 59.718 58.200 0.073 0.000 1.018 186 S CB -0.451 62.814 63.200 0.108 0.000 0.876 186 S HN 0.214 nan 8.310 nan 0.000 0.448 187 L N 0.353 121.563 121.223 -0.022 0.000 2.552 187 L HA 0.227 4.566 4.340 -0.001 0.000 0.227 187 L C 0.735 177.521 176.870 -0.140 0.000 1.146 187 L CA 0.295 55.100 54.840 -0.058 0.000 0.858 187 L CB -0.103 41.937 42.059 -0.030 0.000 0.969 187 L HN 0.077 nan 8.230 nan 0.000 0.451 188 R N 0.431 120.806 120.500 -0.209 0.000 2.472 188 R HA 0.239 4.579 4.340 -0.001 0.000 0.294 188 R C -1.934 174.280 176.300 -0.144 0.000 1.243 188 R CA -1.625 54.329 56.100 -0.244 0.000 1.023 188 R CB 1.217 31.181 30.300 -0.559 0.000 1.157 188 R HN -0.162 nan 8.270 nan 0.000 0.530 189 P HA -0.126 nan 4.420 nan 0.000 0.225 189 P C 0.851 178.086 177.300 -0.108 0.000 1.156 189 P CA 0.839 63.859 63.100 -0.132 0.000 0.787 189 P CB 0.419 32.049 31.700 -0.118 0.000 0.802 190 E N 1.403 121.561 120.200 -0.070 0.000 2.209 190 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 190 E C 1.777 178.335 176.600 -0.069 0.000 0.993 190 E CA 1.875 58.248 56.400 -0.046 0.000 0.819 190 E CB -1.251 28.447 29.700 -0.003 0.000 0.745 190 E HN 0.356 nan 8.360 nan 0.000 0.477 191 S N 1.643 117.296 115.700 -0.079 0.000 2.400 191 S HA -0.171 4.299 4.470 -0.001 0.000 0.232 191 S C 2.221 176.648 174.600 -0.289 0.000 1.025 191 S CA 0.972 59.076 58.200 -0.161 0.000 0.993 191 S CB -0.925 62.257 63.200 -0.030 0.000 0.808 191 S HN 0.254 nan 8.310 nan 0.000 0.478 192 L N 1.341 122.440 121.223 -0.207 0.000 2.064 192 L HA -0.365 3.975 4.340 -0.001 0.000 0.234 192 L C 2.814 179.660 176.870 -0.040 0.000 1.103 192 L CA 2.548 57.304 54.840 -0.139 0.000 0.824 192 L CB -1.099 40.889 42.059 -0.118 0.000 0.919 192 L HN 0.552 nan 8.230 nan 0.000 0.447 193 H N -1.160 117.822 119.070 -0.147 0.000 2.252 193 H HA -0.263 4.293 4.556 -0.001 0.000 0.292 193 H C 2.356 177.543 175.328 -0.234 0.000 1.082 193 H CA 1.926 57.889 56.048 -0.142 0.000 1.229 193 H CB 0.124 29.785 29.762 -0.168 0.000 1.353 193 H HN 0.308 nan 8.280 nan 0.000 0.488 194 Q N 0.691 120.217 119.800 -0.457 0.000 2.226 194 Q HA -0.084 4.256 4.340 -0.001 0.000 0.204 194 Q C 2.461 178.034 176.000 -0.713 0.000 0.975 194 Q CA 0.922 56.264 55.803 -0.768 0.000 0.866 194 Q CB -0.179 27.883 28.738 -1.127 0.000 0.915 194 Q HN 0.403 nan 8.270 nan 0.000 0.440 195 V N -0.007 119.553 119.914 -0.591 0.000 2.667 195 V HA -0.162 3.958 4.120 -0.001 0.000 0.252 195 V C 2.225 178.358 176.094 0.065 0.000 1.065 195 V CA 1.573 63.645 62.300 -0.381 0.000 1.083 195 V CB -0.348 31.137 31.823 -0.564 0.000 0.692 195 V HN 0.219 nan 8.190 nan 0.000 0.468 196 S N -0.130 115.639 115.700 0.116 0.000 2.345 196 S HA -0.106 4.364 4.470 -0.001 0.000 0.219 196 S C 1.791 176.649 174.600 0.429 0.000 1.031 196 S CA 1.318 59.730 58.200 0.354 0.000 0.984 196 S CB -0.414 63.091 63.200 0.507 0.000 0.874 196 S HN 0.564 nan 8.310 nan 0.000 0.451 197 F N 2.640 122.600 119.950 0.016 0.000 2.091 197 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 197 F C 1.885 177.736 175.800 0.086 0.000 1.103 197 F CA 0.928 58.903 58.000 -0.041 0.000 1.228 197 F CB -0.748 37.986 39.000 -0.444 0.000 0.984 197 F HN 0.122 nan 8.300 nan 0.000 0.477 198 L N -0.039 121.442 121.223 0.431 0.000 1.944 198 L HA -0.248 4.091 4.340 -0.001 0.000 0.218 198 L C 2.235 179.242 176.870 0.229 0.000 1.075 198 L CA 2.105 57.141 54.840 0.326 0.000 0.767 198 L CB -1.450 40.760 42.059 0.250 0.000 0.890 198 L HN 0.118 nan 8.230 nan 0.000 0.434 199 F N 0.138 120.202 119.950 0.189 0.000 2.449 199 F HA -0.093 4.434 4.527 -0.001 0.000 0.299 199 F C 2.019 177.893 175.800 0.124 0.000 1.092 199 F CA 0.615 58.713 58.000 0.164 0.000 1.446 199 F CB -1.346 37.746 39.000 0.152 0.000 1.084 199 F HN 0.270 nan 8.300 nan 0.000 0.567 200 S N -0.142 115.722 115.700 0.272 0.000 2.650 200 S HA -0.096 4.373 4.470 -0.001 0.000 0.251 200 S C 1.241 175.883 174.600 0.071 0.000 1.325 200 S CA -0.072 58.210 58.200 0.137 0.000 0.967 200 S CB 0.228 63.491 63.200 0.105 0.000 1.000 200 S HN 0.171 nan 8.310 nan 0.000 0.584 201 D N 0.119 120.523 120.400 0.007 0.000 2.310 201 D HA 0.021 4.660 4.640 -0.001 0.000 0.212 201 D C 1.873 178.188 176.300 0.025 0.000 0.965 201 D CA 0.689 54.692 54.000 0.006 0.000 0.879 201 D CB -0.042 40.744 40.800 -0.024 0.000 0.921 201 D HN 0.358 nan 8.370 nan 0.000 0.510 202 R N -0.083 120.424 120.500 0.010 0.000 2.323 202 R HA 0.126 4.465 4.340 -0.001 0.000 0.198 202 R C 2.002 178.405 176.300 0.173 0.000 0.988 202 R CA 0.439 56.585 56.100 0.077 0.000 1.041 202 R CB -0.478 29.806 30.300 -0.028 0.000 0.926 202 R HN 0.145 nan 8.270 nan 0.000 0.476 203 G N 1.493 110.371 108.800 0.130 0.000 2.450 203 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.220 203 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.220 203 G C 0.828 175.783 174.900 0.090 0.000 1.130 203 G CA 0.434 45.598 45.100 0.108 0.000 0.760 203 G HN 0.291 nan 8.290 nan 0.000 0.557 204 I N 0.926 121.545 120.570 0.081 0.000 2.714 204 I HA 0.271 4.440 4.170 -0.001 0.000 0.276 204 I C -2.789 173.376 176.117 0.080 0.000 1.196 204 I CA -2.118 59.225 61.300 0.071 0.000 1.068 204 I CB 2.491 40.515 38.000 0.040 0.000 1.291 204 I HN -0.205 nan 8.210 nan 0.000 0.530 205 P HA 0.054 nan 4.420 nan 0.000 0.271 205 P C -0.546 176.815 177.300 0.101 0.000 1.216 205 P CA -0.025 63.144 63.100 0.116 0.000 0.771 205 P CB 0.637 32.424 31.700 0.146 0.000 0.864 206 D N 2.953 123.422 120.400 0.116 0.000 2.336 206 D HA 0.401 5.041 4.640 -0.001 0.000 0.249 206 D C 0.602 177.002 176.300 0.166 0.000 1.213 206 D CA 0.816 54.913 54.000 0.161 0.000 0.870 206 D CB -0.373 40.493 40.800 0.109 0.000 1.076 206 D HN 0.629 nan 8.370 nan 0.000 0.483 207 G N 3.880 112.724 108.800 0.073 0.000 2.856 207 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.674 207 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.674 207 G C 0.628 175.376 174.900 -0.254 0.000 1.519 207 G CA -0.372 44.611 45.100 -0.196 0.000 0.940 207 G HN 0.696 nan 8.290 nan 0.000 0.564 208 H N 1.093 119.980 119.070 -0.304 0.000 2.529 208 H HA 0.032 4.588 4.556 -0.001 0.000 0.277 208 H C 2.732 177.755 175.328 -0.508 0.000 0.999 208 H CA 1.391 57.074 56.048 -0.609 0.000 1.256 208 H CB 0.254 29.306 29.762 -1.182 0.000 1.402 208 H HN 0.566 nan 8.280 nan 0.000 0.566 209 R N 0.065 120.410 120.500 -0.258 0.000 2.240 209 R HA -0.007 4.333 4.340 -0.001 0.000 0.203 209 R C 0.417 176.472 176.300 -0.408 0.000 1.011 209 R CA 0.397 56.296 56.100 -0.335 0.000 1.007 209 R CB 0.222 30.234 30.300 -0.479 0.000 0.911 209 R HN 0.331 nan 8.270 nan 0.000 0.468 210 H N 0.567 119.622 119.070 -0.025 0.000 2.577 210 H HA 0.204 4.759 4.556 -0.001 0.000 0.306 210 H C 0.307 175.699 175.328 0.107 0.000 1.109 210 H CA 0.088 56.148 56.048 0.020 0.000 1.063 210 H CB -0.081 29.684 29.762 0.006 0.000 1.535 210 H HN 0.234 nan 8.280 nan 0.000 0.532 211 M N -1.913 117.839 119.600 0.255 0.000 2.744 211 M HA 0.544 5.024 4.480 -0.001 0.000 0.283 211 M C -1.341 175.250 176.300 0.486 0.000 1.275 211 M CA -0.944 54.553 55.300 0.328 0.000 0.796 211 M CB 2.512 35.277 32.600 0.275 0.000 1.739 211 M HN -0.302 nan 8.290 nan 0.000 0.454 212 D N -0.382 120.288 120.400 0.449 0.000 2.592 212 D HA 0.762 5.402 4.640 -0.001 0.000 0.259 212 D C -0.897 175.467 176.300 0.107 0.000 1.144 212 D CA -0.157 54.046 54.000 0.338 0.000 1.080 212 D CB 2.147 43.049 40.800 0.170 0.000 1.225 212 D HN 0.882 nan 8.370 nan 0.000 0.619 213 G N -0.379 108.029 108.800 -0.653 0.000 2.591 213 G HA2 0.570 4.530 3.960 -0.001 0.000 0.306 213 G HA3 0.570 4.530 3.960 -0.001 0.000 0.306 213 G C -1.888 172.013 174.900 -1.665 0.000 1.334 213 G CA -0.415 43.742 45.100 -1.571 0.000 0.981 213 G HN 0.289 nan 8.290 nan 0.000 0.491 214 Y N 0.932 120.875 120.300 -0.596 0.000 2.333 214 Y HA 0.366 4.915 4.550 -0.001 0.000 0.324 214 Y C 1.338 177.249 175.900 0.019 0.000 1.033 214 Y CA -0.402 57.617 58.100 -0.135 0.000 1.224 214 Y CB 2.346 40.784 38.460 -0.037 0.000 1.120 214 Y HN 0.712 nan 8.280 nan 0.000 0.457 215 G N 0.882 109.843 108.800 0.268 0.000 2.631 215 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.221 215 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.221 215 G C 1.497 176.523 174.900 0.210 0.000 1.095 215 G CA 1.474 46.689 45.100 0.192 0.000 0.727 215 G HN 0.817 nan 8.290 nan 0.000 0.587 216 S N -1.138 114.645 115.700 0.139 0.000 4.024 216 S HA -0.366 4.104 4.470 -0.001 0.000 0.420 216 S C 1.287 175.909 174.600 0.036 0.000 1.771 216 S CA 1.544 59.766 58.200 0.036 0.000 4.062 216 S CB -1.691 61.481 63.200 -0.047 0.000 0.800 216 S HN 0.636 nan 8.310 nan 0.000 0.459 217 H N 1.738 120.887 119.070 0.132 0.000 2.765 217 H HA 0.357 4.912 4.556 -0.001 0.000 0.385 217 H C 0.646 175.977 175.328 0.006 0.000 1.562 217 H CA 1.451 57.493 56.048 -0.010 0.000 1.473 217 H CB -0.295 29.325 29.762 -0.237 0.000 1.536 217 H HN 0.592 nan 8.280 nan 0.000 0.610 218 T N 1.578 116.100 114.554 -0.053 0.000 2.895 218 T HA 0.463 4.812 4.350 -0.001 0.000 0.283 218 T C -0.385 174.196 174.700 -0.199 0.000 1.014 218 T CA -0.337 61.707 62.100 -0.094 0.000 1.037 218 T CB 0.587 69.423 68.868 -0.054 0.000 1.006 218 T HN 0.192 nan 8.240 nan 0.000 0.468 219 F N 0.681 120.561 119.950 -0.117 0.000 2.782 219 F HA 0.686 5.213 4.527 -0.001 0.000 0.366 219 F C 0.284 176.118 175.800 0.056 0.000 1.171 219 F CA -1.262 56.709 58.000 -0.049 0.000 1.064 219 F CB 1.352 40.355 39.000 0.004 0.000 1.449 219 F HN 0.265 nan 8.300 nan 0.000 0.520 220 K N 0.744 121.323 120.400 0.299 0.000 2.385 220 K HA 0.797 5.117 4.320 -0.001 0.000 0.248 220 K C -2.023 174.671 176.600 0.156 0.000 0.955 220 K CA -0.486 55.975 56.287 0.290 0.000 0.816 220 K CB 2.063 34.732 32.500 0.282 0.000 1.250 220 K HN 0.640 nan 8.250 nan 0.000 0.434 221 L N 2.325 123.608 121.223 0.100 0.000 2.401 221 L HA 0.581 4.920 4.340 -0.001 0.000 0.266 221 L C -1.216 175.675 176.870 0.035 0.000 0.991 221 L CA -1.184 53.692 54.840 0.061 0.000 0.818 221 L CB 2.369 44.466 42.059 0.064 0.000 1.321 221 L HN 0.325 nan 8.230 nan 0.000 0.413 222 V N 1.530 121.464 119.914 0.034 0.000 2.623 222 V HA 0.373 4.493 4.120 -0.001 0.000 0.304 222 V C -0.782 175.336 176.094 0.039 0.000 1.054 222 V CA -0.850 61.464 62.300 0.023 0.000 0.882 222 V CB 2.070 33.915 31.823 0.037 0.000 1.002 222 V HN 0.908 nan 8.190 nan 0.000 0.424 223 N N 3.648 122.368 118.700 0.034 0.000 2.476 223 N HA 0.569 5.308 4.740 -0.001 0.000 0.276 223 N C 1.093 176.617 175.510 0.022 0.000 1.204 223 N CA -0.168 52.897 53.050 0.025 0.000 0.974 223 N CB 1.158 39.647 38.487 0.004 0.000 1.204 223 N HN 0.599 nan 8.380 nan 0.000 0.543 224 A N -0.342 122.486 122.820 0.013 0.000 2.042 224 A HA -0.218 4.101 4.320 -0.001 0.000 0.222 224 A C 1.100 178.692 177.584 0.014 0.000 1.167 224 A CA 1.716 53.761 52.037 0.012 0.000 0.649 224 A CB -0.700 18.303 19.000 0.005 0.000 0.809 224 A HN 0.741 nan 8.150 nan 0.000 0.457 225 D N -1.904 118.503 120.400 0.011 0.000 2.340 225 D HA 0.252 4.892 4.640 -0.001 0.000 0.220 225 D C 1.499 177.812 176.300 0.021 0.000 1.039 225 D CA 1.119 55.125 54.000 0.010 0.000 0.866 225 D CB 0.208 41.008 40.800 -0.001 0.000 0.913 225 D HN 0.613 nan 8.370 nan 0.000 0.523 226 G N 1.205 110.030 108.800 0.040 0.000 2.195 226 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.246 226 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.246 226 G C 0.158 175.130 174.900 0.121 0.000 0.984 226 G CA -0.110 45.041 45.100 0.085 0.000 0.633 226 G HN 0.362 nan 8.290 nan 0.000 0.525 227 E N 0.879 121.109 120.200 0.049 0.000 2.384 227 E HA 0.560 4.909 4.350 -0.001 0.000 0.266 227 E C 0.597 177.166 176.600 -0.051 0.000 1.012 227 E CA 0.621 57.029 56.400 0.012 0.000 0.901 227 E CB 1.061 30.757 29.700 -0.007 0.000 0.967 227 E HN 0.838 nan 8.360 nan 0.000 0.435 228 A N 2.293 124.997 122.820 -0.192 0.000 2.350 228 A HA 0.827 5.147 4.320 -0.001 0.000 0.318 228 A C -0.747 176.845 177.584 0.012 0.000 1.132 228 A CA -0.627 51.269 52.037 -0.235 0.000 0.811 228 A CB 1.203 19.731 19.000 -0.786 0.000 1.313 228 A HN 0.515 nan 8.150 nan 0.000 0.454 229 V N -2.878 117.067 119.914 0.052 0.000 3.282 229 V HA 0.671 4.791 4.120 -0.001 0.000 0.295 229 V C -1.626 174.421 176.094 -0.079 0.000 1.451 229 V CA -1.150 61.137 62.300 -0.021 0.000 1.062 229 V CB 0.829 32.684 31.823 0.052 0.000 1.128 229 V HN 0.814 nan 8.190 nan 0.000 0.456 230 Y N 0.646 120.945 120.300 -0.003 0.000 2.453 230 Y HA 0.893 5.443 4.550 -0.001 0.000 0.326 230 Y C 0.584 176.586 175.900 0.170 0.000 1.186 230 Y CA -0.858 57.281 58.100 0.065 0.000 1.200 230 Y CB 1.626 40.145 38.460 0.098 0.000 1.247 230 Y HN 1.303 nan 8.280 nan 0.000 0.482 231 C N 0.409 119.918 119.300 0.348 0.000 3.288 231 C HA 0.762 5.222 4.460 -0.001 0.000 0.318 231 C C -1.560 173.240 174.990 -0.316 0.000 1.356 231 C CA -1.267 57.811 59.018 0.101 0.000 1.359 231 C CB 2.091 29.696 27.740 -0.224 0.000 1.688 231 C HN 0.744 nan 8.230 nan 0.000 0.467 232 K N 1.189 121.298 120.400 -0.484 0.000 2.292 232 K HA 0.632 4.951 4.320 -0.001 0.000 0.257 232 K C -1.539 174.701 176.600 -0.601 0.000 0.940 232 K CA -0.153 55.743 56.287 -0.653 0.000 0.811 232 K CB 1.651 33.709 32.500 -0.737 0.000 1.120 232 K HN 0.695 nan 8.250 nan 0.000 0.428 233 F N 2.372 122.061 119.950 -0.435 0.000 2.399 233 F HA 0.327 4.854 4.527 -0.001 0.000 0.334 233 F C 0.692 176.233 175.800 -0.431 0.000 1.097 233 F CA -0.103 57.707 58.000 -0.316 0.000 1.076 233 F CB 0.931 39.777 39.000 -0.257 0.000 1.162 233 F HN 0.298 nan 8.300 nan 0.000 0.495 234 H N 3.401 122.714 119.070 0.405 0.000 2.966 234 H HA 0.239 4.794 4.556 -0.001 0.000 0.347 234 H C -1.593 173.931 175.328 0.326 0.000 1.048 234 H CA -0.679 55.530 56.048 0.268 0.000 1.295 234 H CB 1.600 31.547 29.762 0.308 0.000 1.744 234 H HN 0.516 nan 8.280 nan 0.000 0.513 235 Y N 0.224 120.497 120.300 -0.045 0.000 2.526 235 Y HA 0.443 4.993 4.550 -0.001 0.000 0.328 235 Y C -0.040 175.930 175.900 0.118 0.000 0.995 235 Y CA -1.317 56.756 58.100 -0.046 0.000 1.304 235 Y CB 0.281 38.601 38.460 -0.233 0.000 1.096 235 Y HN 0.193 nan 8.280 nan 0.000 0.499 236 K N 1.528 122.105 120.400 0.294 0.000 2.249 236 K HA 0.259 4.579 4.320 -0.001 0.000 0.280 236 K C 0.493 177.359 176.600 0.444 0.000 1.033 236 K CA -0.483 56.014 56.287 0.349 0.000 0.946 236 K CB 1.130 33.875 32.500 0.408 0.000 1.005 236 K HN 0.768 nan 8.250 nan 0.000 0.469 237 T N 1.062 115.866 114.554 0.417 0.000 2.940 237 T HA -0.024 4.326 4.350 -0.001 0.000 0.309 237 T C 0.559 175.227 174.700 -0.054 0.000 1.056 237 T CA -0.192 61.909 62.100 0.001 0.000 1.137 237 T CB 0.406 69.295 68.868 0.036 0.000 0.976 237 T HN 0.428 nan 8.240 nan 0.000 0.547 238 D N 1.660 121.919 120.400 -0.235 0.000 2.262 238 D HA -0.028 4.612 4.640 -0.001 0.000 0.212 238 D C 2.085 178.326 176.300 -0.097 0.000 0.964 238 D CA 0.520 54.462 54.000 -0.096 0.000 0.875 238 D CB 0.169 40.914 40.800 -0.091 0.000 0.996 238 D HN 0.722 nan 8.370 nan 0.000 0.497 239 Q N 1.014 120.685 119.800 -0.215 0.000 2.541 239 Q HA 0.136 4.475 4.340 -0.001 0.000 0.215 239 Q C 0.901 176.943 176.000 0.070 0.000 0.977 239 Q CA 0.603 56.327 55.803 -0.132 0.000 0.934 239 Q CB -0.536 27.987 28.738 -0.358 0.000 0.988 239 Q HN 0.110 nan 8.270 nan 0.000 0.521 240 G N 1.514 110.353 108.800 0.065 0.000 2.764 240 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.686 240 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.686 240 G C -0.547 174.505 174.900 0.253 0.000 1.258 240 G CA -0.517 44.673 45.100 0.150 0.000 0.846 240 G HN 0.330 nan 8.290 nan 0.000 0.596 241 I N 1.532 122.208 120.570 0.178 0.000 2.587 241 I HA 0.231 4.401 4.170 -0.001 0.000 0.284 241 I C 0.847 177.026 176.117 0.103 0.000 1.134 241 I CA 0.777 62.182 61.300 0.174 0.000 1.410 241 I CB 0.784 38.874 38.000 0.150 0.000 1.392 241 I HN 0.535 nan 8.210 nan 0.000 0.545 242 K N 7.087 127.545 120.400 0.098 0.000 2.668 242 K HA 0.360 4.679 4.320 -0.001 0.000 0.246 242 K C -1.119 175.497 176.600 0.027 0.000 0.976 242 K CA -0.526 55.738 56.287 -0.038 0.000 0.902 242 K CB 0.940 33.229 32.500 -0.352 0.000 1.172 242 K HN 0.602 nan 8.250 nan 0.000 0.452 243 N N 3.229 121.944 118.700 0.026 0.000 2.476 243 N HA 0.362 5.102 4.740 -0.001 0.000 0.275 243 N C -0.738 174.782 175.510 0.017 0.000 1.190 243 N CA -0.736 52.338 53.050 0.041 0.000 0.977 243 N CB 1.166 39.678 38.487 0.041 0.000 1.200 243 N HN 0.242 nan 8.380 nan 0.000 0.515 244 L N 1.300 122.538 121.223 0.024 0.000 2.325 244 L HA 0.289 4.628 4.340 -0.001 0.000 0.279 244 L C 0.999 177.868 176.870 -0.001 0.000 1.054 244 L CA -0.503 54.337 54.840 0.001 0.000 0.804 244 L CB 1.519 43.574 42.059 -0.008 0.000 1.200 244 L HN 0.716 nan 8.230 nan 0.000 0.436 245 S N 2.016 117.708 115.700 -0.013 0.000 2.650 245 S HA 0.104 4.573 4.470 -0.001 0.000 0.251 245 S C 0.981 175.583 174.600 0.002 0.000 1.325 245 S CA -0.595 57.602 58.200 -0.005 0.000 0.967 245 S CB 0.815 64.008 63.200 -0.011 0.000 1.000 245 S HN 0.348 nan 8.310 nan 0.000 0.584 246 V N 1.560 121.483 119.914 0.014 0.000 2.599 246 V HA -0.026 4.093 4.120 -0.001 0.000 0.245 246 V C 2.685 178.791 176.094 0.019 0.000 1.046 246 V CA 1.615 63.930 62.300 0.025 0.000 1.065 246 V CB -1.344 30.506 31.823 0.046 0.000 0.703 246 V HN 1.001 nan 8.190 nan 0.000 0.464 247 E N 0.709 120.917 120.200 0.014 0.000 2.112 247 E HA -0.217 4.133 4.350 -0.001 0.000 0.190 247 E C 1.537 178.136 176.600 -0.002 0.000 0.979 247 E CA 1.565 57.973 56.400 0.013 0.000 0.814 247 E CB -0.397 29.309 29.700 0.011 0.000 0.762 247 E HN 0.518 nan 8.360 nan 0.000 0.460 248 D N 1.743 122.130 120.400 -0.022 0.000 2.092 248 D HA -0.134 4.506 4.640 -0.001 0.000 0.193 248 D C 2.077 178.330 176.300 -0.077 0.000 0.994 248 D CA 2.114 56.080 54.000 -0.057 0.000 0.828 248 D CB -0.338 40.420 40.800 -0.070 0.000 0.963 248 D HN 0.350 nan 8.370 nan 0.000 0.450 249 A N 0.860 123.646 122.820 -0.058 0.000 1.884 249 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 249 A C 2.220 179.784 177.584 -0.033 0.000 1.197 249 A CA 2.512 54.515 52.037 -0.057 0.000 0.637 249 A CB -1.102 17.887 19.000 -0.018 0.000 0.827 249 A HN 0.265 nan 8.150 nan 0.000 0.450 250 A N -1.365 121.458 122.820 0.005 0.000 2.216 250 A HA 0.002 4.322 4.320 -0.001 0.000 0.214 250 A C 2.089 179.741 177.584 0.113 0.000 1.160 250 A CA 1.356 53.422 52.037 0.048 0.000 0.725 250 A CB -0.428 18.598 19.000 0.044 0.000 0.784 250 A HN 0.604 nan 8.150 nan 0.000 0.472 251 R N -0.583 119.943 120.500 0.043 0.000 2.087 251 R HA 0.176 4.516 4.340 -0.001 0.000 0.216 251 R C 1.561 177.740 176.300 -0.201 0.000 1.114 251 R CA 0.633 56.755 56.100 0.035 0.000 1.002 251 R CB -0.252 30.035 30.300 -0.021 0.000 0.903 251 R HN 0.455 nan 8.270 nan 0.000 0.445 252 L N 1.001 122.101 121.223 -0.206 0.000 2.275 252 L HA -0.000 4.339 4.340 -0.001 0.000 0.215 252 L C 2.580 179.348 176.870 -0.169 0.000 1.119 252 L CA 0.857 55.535 54.840 -0.270 0.000 0.790 252 L CB -0.430 41.377 42.059 -0.421 0.000 0.919 252 L HN 0.295 nan 8.230 nan 0.000 0.443 253 A N 0.493 123.273 122.820 -0.067 0.000 1.986 253 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 253 A C 2.117 179.741 177.584 0.068 0.000 1.171 253 A CA 2.248 54.300 52.037 0.026 0.000 0.640 253 A CB -0.662 18.385 19.000 0.078 0.000 0.811 253 A HN 0.707 nan 8.150 nan 0.000 0.451 254 H N -3.493 115.562 119.070 -0.025 0.000 3.058 254 H HA 0.312 4.868 4.556 -0.001 0.000 0.258 254 H C 1.403 176.722 175.328 -0.016 0.000 1.015 254 H CA 0.527 56.566 56.048 -0.015 0.000 1.210 254 H CB -0.114 29.639 29.762 -0.014 0.000 1.481 254 H HN 0.537 nan 8.280 nan 0.000 0.492 255 E N 0.628 120.437 120.200 -0.651 0.000 2.072 255 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 255 E C -0.137 176.357 176.600 -0.177 0.000 0.982 255 E CA 0.960 57.107 56.400 -0.422 0.000 0.803 255 E CB 0.416 29.865 29.700 -0.419 0.000 0.755 255 E HN 0.233 nan 8.360 nan 0.000 0.453 256 D N -1.132 119.187 120.400 -0.134 0.000 2.527 256 D HA 0.067 4.707 4.640 -0.001 0.000 0.242 256 D C -2.213 174.096 176.300 0.015 0.000 1.285 256 D CA -1.555 52.428 54.000 -0.028 0.000 0.886 256 D CB 1.049 41.868 40.800 0.033 0.000 1.402 256 D HN -0.137 nan 8.370 nan 0.000 0.528 257 P HA -0.005 nan 4.420 nan 0.000 0.228 257 P C 0.115 177.451 177.300 0.061 0.000 1.151 257 P CA 0.650 63.772 63.100 0.037 0.000 0.770 257 P CB 0.531 32.250 31.700 0.032 0.000 0.786 258 D N -1.547 118.890 120.400 0.061 0.000 2.615 258 D HA 0.018 4.658 4.640 -0.001 0.000 0.236 258 D C 1.208 177.559 176.300 0.085 0.000 1.233 258 D CA -0.599 53.437 54.000 0.059 0.000 0.829 258 D CB -0.477 40.330 40.800 0.012 0.000 1.024 258 D HN 0.057 nan 8.370 nan 0.000 0.490 259 Y N 2.137 122.418 120.300 -0.031 0.000 2.151 259 Y HA -0.248 4.302 4.550 -0.001 0.000 0.284 259 Y C 2.188 178.045 175.900 -0.072 0.000 1.166 259 Y CA 2.040 60.109 58.100 -0.052 0.000 1.163 259 Y CB -0.406 38.012 38.460 -0.070 0.000 0.974 259 Y HN 0.104 nan 8.280 nan 0.000 0.511 260 G N 0.666 109.384 108.800 -0.135 0.000 2.552 260 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.216 260 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.216 260 G C 1.621 176.505 174.900 -0.026 0.000 1.240 260 G CA 1.183 46.083 45.100 -0.334 0.000 0.796 260 G HN 0.338 nan 8.290 nan 0.000 0.568 261 L N 0.952 122.258 121.223 0.137 0.000 1.987 261 L HA -0.237 4.103 4.340 -0.001 0.000 0.230 261 L C 2.839 179.778 176.870 0.114 0.000 1.089 261 L CA 2.631 57.565 54.840 0.156 0.000 0.802 261 L CB -1.420 40.687 42.059 0.080 0.000 0.905 261 L HN 0.405 nan 8.230 nan 0.000 0.441 262 R N 0.314 120.826 120.500 0.019 0.000 2.132 262 R HA -0.242 4.097 4.340 -0.001 0.000 0.233 262 R C 2.250 178.560 176.300 0.017 0.000 1.125 262 R CA 2.398 58.502 56.100 0.007 0.000 0.914 262 R CB -0.915 29.368 30.300 -0.028 0.000 0.845 262 R HN 0.557 nan 8.270 nan 0.000 0.431 263 D N -0.209 120.091 120.400 -0.167 0.000 2.230 263 D HA -0.248 4.391 4.640 -0.001 0.000 0.189 263 D C 1.865 178.125 176.300 -0.067 0.000 1.006 263 D CA 2.256 56.115 54.000 -0.234 0.000 0.853 263 D CB -0.253 40.187 40.800 -0.600 0.000 0.959 263 D HN 0.297 nan 8.370 nan 0.000 0.449 264 L N 0.065 121.276 121.223 -0.019 0.000 2.046 264 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 264 L C 2.407 179.364 176.870 0.145 0.000 1.077 264 L CA 1.687 56.571 54.840 0.074 0.000 0.747 264 L CB -1.344 40.818 42.059 0.171 0.000 0.896 264 L HN 0.143 nan 8.230 nan 0.000 0.432 265 F N 0.714 120.707 119.950 0.071 0.000 2.102 265 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 265 F C 2.347 178.195 175.800 0.080 0.000 1.105 265 F CA 1.976 60.035 58.000 0.098 0.000 1.239 265 F CB -0.566 38.488 39.000 0.090 0.000 0.991 265 F HN 0.253 nan 8.300 nan 0.000 0.474 266 N N 0.939 119.871 118.700 0.387 0.000 2.104 266 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 266 N C 2.041 177.600 175.510 0.082 0.000 1.024 266 N CA 1.402 54.606 53.050 0.257 0.000 0.853 266 N CB -0.872 37.719 38.487 0.174 0.000 1.008 266 N HN 0.443 nan 8.380 nan 0.000 0.424 267 A N 2.053 124.895 122.820 0.037 0.000 1.842 267 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 267 A C 2.312 179.883 177.584 -0.022 0.000 1.206 267 A CA 1.532 53.562 52.037 -0.010 0.000 0.630 267 A CB -1.077 17.912 19.000 -0.018 0.000 0.839 267 A HN 0.246 nan 8.150 nan 0.000 0.447 268 I N 0.037 120.620 120.570 0.021 0.000 2.315 268 I HA -0.318 3.852 4.170 -0.001 0.000 0.251 268 I C 2.723 178.863 176.117 0.039 0.000 1.125 268 I CA 1.114 62.488 61.300 0.123 0.000 1.392 268 I CB -0.374 37.669 38.000 0.070 0.000 1.065 268 I HN 0.378 nan 8.210 nan 0.000 0.424 269 A N 0.370 123.136 122.820 -0.090 0.000 2.121 269 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 269 A C 2.144 179.746 177.584 0.031 0.000 1.154 269 A CA 1.918 53.928 52.037 -0.044 0.000 0.679 269 A CB -0.728 18.299 19.000 0.046 0.000 0.795 269 A HN 0.536 nan 8.150 nan 0.000 0.458 270 T N -6.269 108.273 114.554 -0.020 0.000 3.084 270 T HA 0.465 4.814 4.350 -0.001 0.000 0.270 270 T C 1.176 175.774 174.700 -0.171 0.000 1.008 270 T CA 0.945 63.016 62.100 -0.048 0.000 0.900 270 T CB 0.405 69.258 68.868 -0.024 0.000 1.084 270 T HN 1.581 nan 8.240 nan 0.000 0.538 271 G N 2.091 110.673 108.800 -0.362 0.000 2.213 271 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.236 271 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.236 271 G C 0.530 174.845 174.900 -0.975 0.000 0.991 271 G CA -0.016 44.583 45.100 -0.834 0.000 0.629 271 G HN 0.515 nan 8.290 nan 0.000 0.517 272 N N 1.020 119.424 118.700 -0.494 0.000 2.683 272 N HA 0.142 4.882 4.740 -0.001 0.000 0.256 272 N C 0.027 175.426 175.510 -0.186 0.000 1.270 272 N CA -0.156 52.719 53.050 -0.290 0.000 0.954 272 N CB -0.449 37.952 38.487 -0.144 0.000 1.289 272 N HN 0.412 nan 8.380 nan 0.000 0.508 273 Y N 1.180 121.462 120.300 -0.031 0.000 2.865 273 Y HA -0.000 4.549 4.550 -0.001 0.000 0.338 273 Y C -1.417 174.434 175.900 -0.082 0.000 1.269 273 Y CA -1.679 56.398 58.100 -0.039 0.000 1.585 273 Y CB -0.814 37.634 38.460 -0.019 0.000 1.224 273 Y HN 0.246 nan 8.280 nan 0.000 0.554 274 P HA 0.340 nan 4.420 nan 0.000 0.276 274 P C -0.774 176.415 177.300 -0.185 0.000 1.252 274 P CA -0.536 62.445 63.100 -0.198 0.000 0.802 274 P CB 1.766 33.265 31.700 -0.336 0.000 1.035 275 S N -0.877 114.594 115.700 -0.382 0.000 2.550 275 S HA 0.679 5.149 4.470 -0.001 0.000 0.270 275 S C -1.631 172.829 174.600 -0.234 0.000 1.145 275 S CA -0.800 57.321 58.200 -0.132 0.000 0.852 275 S CB 1.369 64.561 63.200 -0.013 0.000 1.119 275 S HN 0.523 nan 8.310 nan 0.000 0.465 276 W N 0.616 121.994 121.300 0.131 0.000 2.950 276 W HA 0.489 5.149 4.660 -0.001 0.000 0.340 276 W C -0.930 175.645 176.519 0.092 0.000 1.139 276 W CA -0.696 56.739 57.345 0.150 0.000 1.188 276 W CB 2.504 32.117 29.460 0.254 0.000 1.426 276 W HN 0.665 nan 8.180 nan 0.000 0.531 277 T N 3.235 117.930 114.554 0.235 0.000 2.767 277 T HA 0.315 4.665 4.350 -0.001 0.000 0.284 277 T C -0.582 173.974 174.700 -0.240 0.000 0.973 277 T CA -0.530 61.542 62.100 -0.047 0.000 0.996 277 T CB 1.277 70.017 68.868 -0.212 0.000 0.927 277 T HN 0.193 nan 8.240 nan 0.000 0.456 278 L N 5.133 126.281 121.223 -0.126 0.000 2.265 278 L HA 0.553 4.893 4.340 -0.001 0.000 0.288 278 L C -1.525 175.264 176.870 -0.135 0.000 1.058 278 L CA -0.227 54.596 54.840 -0.028 0.000 0.809 278 L CB -0.237 41.932 42.059 0.183 0.000 1.179 278 L HN 0.526 nan 8.230 nan 0.000 0.429 279 Y N 5.199 125.668 120.300 0.282 0.000 2.621 279 Y HA 0.736 5.286 4.550 -0.001 0.000 0.334 279 Y C 0.069 176.120 175.900 0.252 0.000 1.074 279 Y CA -1.076 57.161 58.100 0.228 0.000 1.149 279 Y CB 1.525 40.122 38.460 0.229 0.000 1.302 279 Y HN 0.588 nan 8.280 nan 0.000 0.501 280 I N -1.113 119.664 120.570 0.345 0.000 2.656 280 I HA 0.573 4.743 4.170 -0.001 0.000 0.292 280 I C -1.510 174.686 176.117 0.132 0.000 1.144 280 I CA -1.039 60.335 61.300 0.124 0.000 1.038 280 I CB 2.359 40.302 38.000 -0.094 0.000 1.244 280 I HN 0.493 nan 8.210 nan 0.000 0.420 281 Q N 3.599 123.491 119.800 0.153 0.000 2.230 281 Q HA 0.720 5.060 4.340 -0.001 0.000 0.253 281 Q C -1.175 174.960 176.000 0.225 0.000 0.919 281 Q CA -0.932 55.037 55.803 0.276 0.000 0.908 281 Q CB 3.063 32.111 28.738 0.518 0.000 1.245 281 Q HN 0.625 nan 8.270 nan 0.000 0.437 282 V N 3.002 122.994 119.914 0.130 0.000 2.680 282 V HA 0.578 4.698 4.120 -0.001 0.000 0.309 282 V C -0.551 175.510 176.094 -0.055 0.000 1.052 282 V CA -0.746 61.538 62.300 -0.027 0.000 0.908 282 V CB 1.916 33.516 31.823 -0.371 0.000 1.001 282 V HN 0.785 nan 8.190 nan 0.000 0.431 283 M N 4.132 123.634 119.600 -0.164 0.000 2.271 283 M HA 0.471 4.950 4.480 -0.001 0.000 0.285 283 M C -0.345 175.853 176.300 -0.170 0.000 1.059 283 M CA -0.283 54.812 55.300 -0.342 0.000 0.940 283 M CB 2.213 34.145 32.600 -1.114 0.000 1.636 283 M HN 0.889 nan 8.290 nan 0.000 0.460 284 T N 0.823 115.336 114.554 -0.069 0.000 2.913 284 T HA 0.363 4.713 4.350 -0.001 0.000 0.287 284 T C 0.883 175.577 174.700 -0.010 0.000 1.008 284 T CA -0.444 61.656 62.100 -0.001 0.000 1.067 284 T CB 0.605 69.511 68.868 0.063 0.000 0.996 284 T HN 0.524 nan 8.240 nan 0.000 0.513 285 F N 1.496 121.313 119.950 -0.221 0.000 2.085 285 F HA -0.181 4.345 4.527 -0.001 0.000 0.299 285 F C 3.070 178.842 175.800 -0.048 0.000 1.096 285 F CA 2.058 59.965 58.000 -0.155 0.000 1.227 285 F CB -1.330 37.575 39.000 -0.158 0.000 0.983 285 F HN 0.639 nan 8.300 nan 0.000 0.482 286 S N -0.228 115.566 115.700 0.156 0.000 2.377 286 S HA -0.289 4.181 4.470 -0.001 0.000 0.224 286 S C 1.927 176.568 174.600 0.069 0.000 1.042 286 S CA 1.899 60.153 58.200 0.089 0.000 1.086 286 S CB -0.607 62.628 63.200 0.058 0.000 0.995 286 S HN 0.475 nan 8.310 nan 0.000 0.428 287 E N 1.131 121.365 120.200 0.057 0.000 2.130 287 E HA -0.164 4.186 4.350 -0.001 0.000 0.196 287 E C 2.199 178.816 176.600 0.029 0.000 0.998 287 E CA 1.015 57.456 56.400 0.070 0.000 0.806 287 E CB -0.292 29.471 29.700 0.105 0.000 0.738 287 E HN 0.541 nan 8.360 nan 0.000 0.459 288 A N 0.984 123.778 122.820 -0.045 0.000 2.125 288 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 288 A C 1.769 179.356 177.584 0.005 0.000 1.156 288 A CA 1.305 53.280 52.037 -0.104 0.000 0.671 288 A CB -0.229 18.753 19.000 -0.030 0.000 0.794 288 A HN 0.205 nan 8.150 nan 0.000 0.459 289 E N -0.302 119.935 120.200 0.062 0.000 2.099 289 E HA -0.022 4.327 4.350 -0.001 0.000 0.191 289 E C 2.044 178.690 176.600 0.076 0.000 0.962 289 E CA 0.869 57.315 56.400 0.077 0.000 0.826 289 E CB -0.285 29.468 29.700 0.089 0.000 0.788 289 E HN 0.831 nan 8.360 nan 0.000 0.461 290 I N -0.360 120.256 120.570 0.075 0.000 2.226 290 I HA -0.112 4.057 4.170 -0.001 0.000 0.245 290 I C 1.183 177.341 176.117 0.068 0.000 1.100 290 I CA 0.261 61.594 61.300 0.055 0.000 1.374 290 I CB -0.635 37.393 38.000 0.047 0.000 1.057 290 I HN -0.116 nan 8.210 nan 0.000 0.413 291 F N 4.555 124.485 119.950 -0.033 0.000 2.613 291 F HA -0.037 4.489 4.527 -0.001 0.000 0.373 291 F C -1.176 174.584 175.800 -0.068 0.000 1.085 291 F CA -0.962 57.016 58.000 -0.036 0.000 1.309 291 F CB 0.150 39.089 39.000 -0.103 0.000 0.986 291 F HN -0.005 nan 8.300 nan 0.000 0.592 292 P HA -0.032 nan 4.420 nan 0.000 0.227 292 P C -0.466 176.488 177.300 -0.578 0.000 1.161 292 P CA 0.879 63.590 63.100 -0.648 0.000 0.788 292 P CB -0.067 30.897 31.700 -1.227 0.000 0.822 293 F N -0.594 119.261 119.950 -0.158 0.000 2.518 293 F HA 0.502 5.029 4.527 -0.001 0.000 0.338 293 F C 0.661 176.624 175.800 0.272 0.000 1.065 293 F CA -3.271 54.771 58.000 0.070 0.000 1.012 293 F CB -1.305 37.744 39.000 0.081 0.000 1.297 293 F HN -0.341 nan 8.300 nan 0.000 0.489 294 N N 2.865 121.811 118.700 0.410 0.000 2.301 294 N HA 0.035 4.774 4.740 -0.001 0.000 0.267 294 N C -1.770 173.813 175.510 0.122 0.000 1.304 294 N CA -1.199 51.985 53.050 0.223 0.000 0.851 294 N CB 0.282 38.873 38.487 0.174 0.000 1.070 294 N HN 0.310 nan 8.380 nan 0.000 0.483 295 P HA -0.008 nan 4.420 nan 0.000 0.247 295 P C -0.321 176.498 177.300 -0.802 0.000 1.225 295 P CA 0.844 63.422 63.100 -0.870 0.000 0.768 295 P CB -0.067 30.931 31.700 -1.170 0.000 1.020 296 F N -1.503 118.422 119.950 -0.042 0.000 2.831 296 F HA 0.205 4.732 4.527 -0.001 0.000 0.334 296 F C 0.931 176.703 175.800 -0.046 0.000 1.071 296 F CA -1.288 56.655 58.000 -0.096 0.000 1.172 296 F CB -0.572 38.334 39.000 -0.156 0.000 1.054 296 F HN -0.156 nan 8.300 nan 0.000 0.572 297 D N 2.462 122.935 120.400 0.122 0.000 2.570 297 D HA -0.118 4.522 4.640 -0.001 0.000 0.243 297 D C 1.342 177.678 176.300 0.061 0.000 1.171 297 D CA 0.267 54.320 54.000 0.088 0.000 0.879 297 D CB 0.893 41.721 40.800 0.046 0.000 1.143 297 D HN 0.182 nan 8.370 nan 0.000 0.511 298 L N 4.382 125.662 121.223 0.094 0.000 2.362 298 L HA -0.099 4.240 4.340 -0.001 0.000 0.219 298 L C 2.003 178.907 176.870 0.058 0.000 1.134 298 L CA 1.717 56.616 54.840 0.099 0.000 0.807 298 L CB -0.498 41.660 42.059 0.166 0.000 0.927 298 L HN 0.622 nan 8.230 nan 0.000 0.447 299 T N -3.545 111.033 114.554 0.039 0.000 3.251 299 T HA 0.244 4.594 4.350 -0.001 0.000 0.259 299 T C 0.292 174.983 174.700 -0.015 0.000 0.998 299 T CA -0.529 61.588 62.100 0.027 0.000 0.905 299 T CB -0.205 68.666 68.868 0.006 0.000 1.067 299 T HN -0.075 nan 8.240 nan 0.000 0.569 300 K N 1.937 122.304 120.400 -0.055 0.000 2.443 300 K HA 0.568 4.888 4.320 -0.001 0.000 0.252 300 K C -0.763 175.823 176.600 -0.022 0.000 0.933 300 K CA -0.749 55.448 56.287 -0.149 0.000 0.792 300 K CB 2.552 34.902 32.500 -0.251 0.000 1.185 300 K HN 0.224 nan 8.250 nan 0.000 0.425 301 V N -0.656 119.291 119.914 0.056 0.000 2.628 301 V HA 0.634 4.753 4.120 -0.001 0.000 0.306 301 V C -0.730 175.555 176.094 0.318 0.000 1.045 301 V CA -0.918 61.445 62.300 0.105 0.000 0.905 301 V CB 1.201 33.107 31.823 0.140 0.000 0.997 301 V HN 0.519 nan 8.190 nan 0.000 0.436 302 W N 3.972 125.319 121.300 0.078 0.000 2.216 302 W HA 0.514 5.173 4.660 -0.001 0.000 0.326 302 W C -2.351 174.273 176.519 0.174 0.000 1.319 302 W CA -2.167 55.262 57.345 0.140 0.000 1.213 302 W CB -0.319 29.109 29.460 -0.052 0.000 1.171 302 W HN 0.457 nan 8.180 nan 0.000 0.557 303 P HA 0.152 nan 4.420 nan 0.000 0.292 303 P C 0.227 177.710 177.300 0.306 0.000 1.287 303 P CA -0.252 63.065 63.100 0.362 0.000 0.800 303 P CB 0.851 32.760 31.700 0.349 0.000 0.945 304 H N 1.474 120.675 119.070 0.217 0.000 2.460 304 H HA -0.122 4.433 4.556 -0.001 0.000 0.297 304 H C 2.144 177.538 175.328 0.110 0.000 1.103 304 H CA 2.031 58.167 56.048 0.147 0.000 1.292 304 H CB -1.088 28.718 29.762 0.073 0.000 1.376 304 H HN 0.583 nan 8.280 nan 0.000 0.531 305 G N 0.868 109.815 108.800 0.244 0.000 2.604 305 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.216 305 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.216 305 G C 1.168 176.090 174.900 0.036 0.000 1.265 305 G CA 1.339 46.512 45.100 0.122 0.000 0.804 305 G HN 0.390 nan 8.290 nan 0.000 0.579 306 D N -0.798 119.590 120.400 -0.020 0.000 2.117 306 D HA 0.026 4.665 4.640 -0.001 0.000 0.198 306 D C 0.105 176.120 176.300 -0.475 0.000 0.982 306 D CA 0.776 54.598 54.000 -0.296 0.000 0.828 306 D CB -0.068 40.476 40.800 -0.427 0.000 0.967 306 D HN 0.423 nan 8.370 nan 0.000 0.464 307 Y N 0.898 121.249 120.300 0.085 0.000 2.575 307 Y HA 0.325 4.874 4.550 -0.001 0.000 0.326 307 Y C -2.203 173.762 175.900 0.109 0.000 0.979 307 Y CA -2.922 55.220 58.100 0.071 0.000 1.286 307 Y CB 0.882 39.374 38.460 0.054 0.000 1.093 307 Y HN -0.105 nan 8.280 nan 0.000 0.501 308 P HA 0.036 nan 4.420 nan 0.000 0.272 308 P C -0.538 176.838 177.300 0.126 0.000 1.230 308 P CA -0.376 62.806 63.100 0.138 0.000 0.788 308 P CB 1.596 33.350 31.700 0.090 0.000 0.949 309 L N 2.579 123.845 121.223 0.071 0.000 2.315 309 L HA 0.169 4.509 4.340 -0.001 0.000 0.283 309 L C 0.292 177.168 176.870 0.009 0.000 1.089 309 L CA 0.016 54.861 54.840 0.008 0.000 0.833 309 L CB -0.320 41.630 42.059 -0.181 0.000 1.170 309 L HN 0.226 nan 8.230 nan 0.000 0.442 310 I N 7.148 127.781 120.570 0.105 0.000 2.428 310 I HA 0.401 4.570 4.170 -0.001 0.000 0.296 310 I C -2.056 174.205 176.117 0.240 0.000 0.985 310 I CA -2.365 59.013 61.300 0.131 0.000 1.260 310 I CB 0.966 39.035 38.000 0.115 0.000 1.389 310 I HN 0.425 nan 8.210 nan 0.000 0.484 311 P HA 0.337 nan 4.420 nan 0.000 0.282 311 P C -0.047 177.191 177.300 -0.104 0.000 1.249 311 P CA -0.177 62.963 63.100 0.067 0.000 0.806 311 P CB 1.553 32.991 31.700 -0.436 0.000 0.984 312 V N 0.595 120.490 119.914 -0.032 0.000 3.442 312 V HA 0.597 4.716 4.120 -0.001 0.000 0.205 312 V C 0.866 177.110 176.094 0.249 0.000 1.320 312 V CA 0.887 63.261 62.300 0.124 0.000 1.306 312 V CB -0.307 31.621 31.823 0.175 0.000 1.267 312 V HN 0.780 nan 8.190 nan 0.000 0.538 313 G N -0.256 108.707 108.800 0.271 0.000 2.561 313 G HA2 0.526 4.486 3.960 -0.001 0.000 0.310 313 G HA3 0.526 4.486 3.960 -0.001 0.000 0.310 313 G C -2.039 172.989 174.900 0.213 0.000 1.292 313 G CA -0.512 44.704 45.100 0.192 0.000 0.811 313 G HN -0.001 nan 8.290 nan 0.000 0.482 314 K N 0.115 120.576 120.400 0.102 0.000 2.259 314 K HA 0.575 4.894 4.320 -0.001 0.000 0.252 314 K C -1.060 175.735 176.600 0.325 0.000 0.936 314 K CA -0.597 55.813 56.287 0.205 0.000 0.810 314 K CB 2.244 34.837 32.500 0.155 0.000 1.143 314 K HN 0.311 nan 8.250 nan 0.000 0.427 315 L N 3.035 124.451 121.223 0.321 0.000 2.301 315 L HA 0.349 4.688 4.340 -0.001 0.000 0.278 315 L C -0.770 176.214 176.870 0.190 0.000 1.022 315 L CA -0.929 54.075 54.840 0.274 0.000 0.854 315 L CB 1.447 43.675 42.059 0.283 0.000 1.226 315 L HN 0.136 nan 8.230 nan 0.000 0.429 316 V N 5.141 124.979 119.914 -0.127 0.000 2.409 316 V HA 0.399 4.519 4.120 -0.001 0.000 0.291 316 V C 0.036 175.966 176.094 -0.274 0.000 1.020 316 V CA -0.480 61.659 62.300 -0.269 0.000 0.848 316 V CB 1.968 33.397 31.823 -0.655 0.000 0.990 316 V HN 0.506 nan 8.190 nan 0.000 0.430 317 L N 5.997 127.209 121.223 -0.019 0.000 2.277 317 L HA 0.511 4.851 4.340 -0.001 0.000 0.284 317 L C 0.581 177.425 176.870 -0.043 0.000 1.028 317 L CA -0.229 54.626 54.840 0.025 0.000 0.835 317 L CB 0.953 43.137 42.059 0.208 0.000 1.215 317 L HN 0.834 nan 8.230 nan 0.000 0.425 318 N N 3.420 121.995 118.700 -0.208 0.000 2.351 318 N HA 0.109 4.849 4.740 -0.001 0.000 0.254 318 N C -0.123 175.255 175.510 -0.221 0.000 1.241 318 N CA -0.476 52.264 53.050 -0.517 0.000 0.883 318 N CB 0.993 38.809 38.487 -1.119 0.000 1.202 318 N HN 0.533 nan 8.380 nan 0.000 0.512 319 R N 0.400 120.894 120.500 -0.010 0.000 2.510 319 R HA 0.301 4.641 4.340 -0.001 0.000 0.287 319 R C -1.374 175.015 176.300 0.149 0.000 1.084 319 R CA -0.528 55.599 56.100 0.044 0.000 0.934 319 R CB 1.080 31.397 30.300 0.028 0.000 1.201 319 R HN -0.019 nan 8.270 nan 0.000 0.431 320 N N 3.366 122.092 118.700 0.044 0.000 2.513 320 N HA 0.343 5.083 4.740 -0.001 0.000 0.274 320 N C -2.452 173.183 175.510 0.208 0.000 1.189 320 N CA -1.602 51.489 53.050 0.067 0.000 0.975 320 N CB 1.046 39.355 38.487 -0.296 0.000 1.157 320 N HN 0.371 nan 8.380 nan 0.000 0.465 321 P HA 0.113 nan 4.420 nan 0.000 0.275 321 P C 0.699 178.150 177.300 0.253 0.000 1.228 321 P CA -0.351 62.959 63.100 0.350 0.000 0.786 321 P CB 0.929 32.913 31.700 0.474 0.000 0.927 322 V N 1.048 121.043 119.914 0.135 0.000 2.379 322 V HA -0.019 4.100 4.120 -0.001 0.000 0.243 322 V C 0.998 177.201 176.094 0.181 0.000 1.035 322 V CA 1.477 63.867 62.300 0.150 0.000 1.035 322 V CB -0.544 31.326 31.823 0.079 0.000 0.673 322 V HN 0.659 nan 8.190 nan 0.000 0.457 323 N N -1.208 117.589 118.700 0.162 0.000 2.442 323 N HA 0.122 4.862 4.740 -0.001 0.000 0.274 323 N C 0.263 175.913 175.510 0.233 0.000 1.002 323 N CA -0.410 52.750 53.050 0.184 0.000 0.910 323 N CB 1.814 40.385 38.487 0.141 0.000 1.244 323 N HN 0.263 nan 8.380 nan 0.000 0.492 324 Y N 4.774 125.168 120.300 0.157 0.000 2.114 324 Y HA -0.212 4.338 4.550 -0.001 0.000 0.284 324 Y C 1.760 177.746 175.900 0.143 0.000 1.143 324 Y CA 1.766 59.962 58.100 0.160 0.000 1.135 324 Y CB -0.266 38.280 38.460 0.144 0.000 0.980 324 Y HN 0.635 nan 8.280 nan 0.000 0.499 325 F N 0.567 120.611 119.950 0.157 0.000 2.161 325 F HA -0.212 4.315 4.527 -0.001 0.000 0.300 325 F C 2.255 178.020 175.800 -0.058 0.000 1.089 325 F CA 1.674 59.691 58.000 0.029 0.000 1.282 325 F CB -0.700 38.347 39.000 0.078 0.000 1.010 325 F HN 0.112 nan 8.300 nan 0.000 0.485 326 A N -0.275 122.593 122.820 0.079 0.000 1.929 326 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 326 A C 1.989 179.515 177.584 -0.097 0.000 1.176 326 A CA 1.856 53.892 52.037 -0.001 0.000 0.628 326 A CB -0.564 18.495 19.000 0.098 0.000 0.816 326 A HN 0.548 nan 8.150 nan 0.000 0.444 327 E N -1.228 118.939 120.200 -0.056 0.000 2.340 327 E HA 0.092 4.441 4.350 -0.001 0.000 0.198 327 E C 1.603 178.133 176.600 -0.118 0.000 0.961 327 E CA 0.739 57.160 56.400 0.034 0.000 0.905 327 E CB 0.404 30.299 29.700 0.325 0.000 0.884 327 E HN 0.393 nan 8.360 nan 0.000 0.491 328 V N 0.195 119.890 119.914 -0.365 0.000 2.806 328 V HA -0.013 4.106 4.120 -0.001 0.000 0.239 328 V C 2.003 177.790 176.094 -0.513 0.000 1.113 328 V CA 0.676 62.687 62.300 -0.482 0.000 1.137 328 V CB -0.098 31.294 31.823 -0.719 0.000 0.865 328 V HN 0.005 nan 8.190 nan 0.000 0.482 329 E N 1.107 120.887 120.200 -0.700 0.000 2.085 329 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 329 E C 2.184 178.492 176.600 -0.486 0.000 0.994 329 E CA 1.677 57.773 56.400 -0.506 0.000 0.801 329 E CB -0.219 29.172 29.700 -0.515 0.000 0.743 329 E HN 0.619 nan 8.360 nan 0.000 0.453 330 Q N -0.626 118.832 119.800 -0.569 0.000 2.432 330 Q HA 0.112 4.451 4.340 -0.001 0.000 0.205 330 Q C 0.218 176.007 176.000 -0.351 0.000 0.945 330 Q CA -0.271 55.259 55.803 -0.456 0.000 0.924 330 Q CB 0.192 28.672 28.738 -0.430 0.000 1.016 330 Q HN 0.267 nan 8.270 nan 0.000 0.503 331 L N 1.056 122.069 121.223 -0.350 0.000 2.543 331 L HA -0.006 4.334 4.340 -0.001 0.000 0.285 331 L C -0.363 176.225 176.870 -0.470 0.000 1.236 331 L CA -0.237 54.353 54.840 -0.416 0.000 0.871 331 L CB 0.433 42.226 42.059 -0.444 0.000 1.121 331 L HN 0.055 nan 8.230 nan 0.000 0.501 332 A N 5.141 127.614 122.820 -0.577 0.000 2.375 332 A HA 0.644 4.963 4.320 -0.001 0.000 0.295 332 A C -1.229 176.166 177.584 -0.315 0.000 1.066 332 A CA -0.441 51.284 52.037 -0.520 0.000 0.722 332 A CB 0.684 19.171 19.000 -0.856 0.000 1.206 332 A HN 0.502 nan 8.150 nan 0.000 0.435 333 F N 2.010 122.065 119.950 0.175 0.000 2.402 333 F HA 0.406 4.932 4.527 -0.001 0.000 0.355 333 F C -0.319 175.562 175.800 0.134 0.000 1.123 333 F CA -0.315 57.719 58.000 0.058 0.000 1.021 333 F CB 2.013 40.958 39.000 -0.093 0.000 1.160 333 F HN 0.438 nan 8.300 nan 0.000 0.451 334 D N 5.831 126.361 120.400 0.217 0.000 2.440 334 D HA 0.223 4.863 4.640 -0.001 0.000 0.239 334 D C -1.972 174.299 176.300 -0.048 0.000 1.084 334 D CA -1.614 52.447 54.000 0.102 0.000 0.843 334 D CB 1.975 42.898 40.800 0.205 0.000 1.097 334 D HN 0.171 nan 8.370 nan 0.000 0.531 335 P HA -0.132 nan 4.420 nan 0.000 0.217 335 P C 1.219 178.522 177.300 0.005 0.000 1.148 335 P CA 0.996 64.003 63.100 -0.156 0.000 0.828 335 P CB 0.314 31.824 31.700 -0.317 0.000 0.783 336 S N -1.227 114.474 115.700 0.002 0.000 2.465 336 S HA -0.153 4.316 4.470 -0.001 0.000 0.241 336 S C 0.727 175.368 174.600 0.069 0.000 1.000 336 S CA 0.848 59.075 58.200 0.045 0.000 0.964 336 S CB -1.311 61.925 63.200 0.059 0.000 0.763 336 S HN 0.383 nan 8.310 nan 0.000 0.512 337 N N 1.365 120.116 118.700 0.084 0.000 2.420 337 N HA 0.402 5.142 4.740 -0.001 0.000 0.262 337 N C -0.772 174.837 175.510 0.165 0.000 1.144 337 N CA 0.456 53.565 53.050 0.099 0.000 0.952 337 N CB 0.333 38.872 38.487 0.087 0.000 1.081 337 N HN 0.200 nan 8.380 nan 0.000 0.480 338 M N 2.658 122.321 119.600 0.105 0.000 2.234 338 M HA 0.314 4.794 4.480 -0.001 0.000 0.267 338 M C -2.630 173.643 176.300 -0.046 0.000 1.022 338 M CA -1.579 53.749 55.300 0.045 0.000 0.993 338 M CB 2.312 34.941 32.600 0.049 0.000 1.836 338 M HN 0.261 nan 8.290 nan 0.000 0.479 339 P HA 0.329 nan 4.420 nan 0.000 0.273 339 P C -2.653 174.566 177.300 -0.135 0.000 1.250 339 P CA -0.995 62.032 63.100 -0.122 0.000 0.793 339 P CB -0.462 31.143 31.700 -0.159 0.000 1.011 340 P HA 0.164 nan 4.420 nan 0.000 0.267 340 P C 0.792 178.047 177.300 -0.075 0.000 1.209 340 P CA 0.997 64.064 63.100 -0.055 0.000 0.763 340 P CB 0.015 31.698 31.700 -0.029 0.000 0.816 341 G N 2.744 111.516 108.800 -0.046 0.000 2.380 341 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.197 341 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.197 341 G C -0.114 174.759 174.900 -0.044 0.000 1.001 341 G CA -0.446 44.636 45.100 -0.029 0.000 0.668 341 G HN 0.469 nan 8.290 nan 0.000 0.483 342 I N 1.195 121.700 120.570 -0.108 0.000 2.465 342 I HA 0.678 4.847 4.170 -0.001 0.000 0.291 342 I C -0.457 175.663 176.117 0.006 0.000 1.014 342 I CA -0.643 60.599 61.300 -0.097 0.000 1.093 342 I CB 2.021 39.797 38.000 -0.372 0.000 1.267 342 I HN 0.075 nan 8.210 nan 0.000 0.431 343 E N 6.855 127.116 120.200 0.102 0.000 2.366 343 E HA 0.401 4.751 4.350 -0.001 0.000 0.278 343 E C -2.560 174.095 176.600 0.092 0.000 0.923 343 E CA -1.765 54.695 56.400 0.101 0.000 0.761 343 E CB 3.104 32.864 29.700 0.101 0.000 1.231 343 E HN 0.272 nan 8.360 nan 0.000 0.443 344 P HA -0.040 nan 4.420 nan 0.000 0.272 344 P C -0.594 176.570 177.300 -0.226 0.000 1.248 344 P CA -0.137 62.845 63.100 -0.198 0.000 0.799 344 P CB 0.606 32.188 31.700 -0.196 0.000 0.997 345 S N -2.140 113.293 115.700 -0.444 0.000 2.671 345 S HA 0.522 4.992 4.470 -0.001 0.000 0.299 345 S C -2.149 172.060 174.600 -0.652 0.000 1.116 345 S CA -1.551 56.302 58.200 -0.578 0.000 0.912 345 S CB 1.054 63.794 63.200 -0.766 0.000 1.130 345 S HN 0.125 nan 8.310 nan 0.000 0.501 346 P HA -0.109 nan 4.420 nan 0.000 0.218 346 P C -0.063 176.899 177.300 -0.563 0.000 1.146 346 P CA 1.046 63.724 63.100 -0.704 0.000 0.820 346 P CB -0.353 30.836 31.700 -0.853 0.000 0.778 347 D N 0.213 120.251 120.400 -0.602 0.000 4.723 347 D HA -0.180 4.459 4.640 -0.001 0.000 0.184 347 D C 0.899 177.024 176.300 -0.291 0.000 1.137 347 D CA 0.767 54.542 54.000 -0.375 0.000 0.724 347 D CB 0.438 40.902 40.800 -0.561 0.000 1.242 347 D HN 0.253 nan 8.370 nan 0.000 0.678 348 K N 3.164 123.476 120.400 -0.146 0.000 2.442 348 K HA -0.151 4.169 4.320 -0.001 0.000 0.198 348 K C 1.572 178.139 176.600 -0.056 0.000 1.042 348 K CA 0.517 56.751 56.287 -0.089 0.000 0.958 348 K CB 0.179 32.669 32.500 -0.015 0.000 0.766 348 K HN 0.357 nan 8.250 nan 0.000 0.474 349 M N 0.465 120.036 119.600 -0.049 0.000 2.412 349 M HA 0.032 4.512 4.480 -0.001 0.000 0.263 349 M C 1.748 178.026 176.300 -0.037 0.000 1.122 349 M CA 0.809 56.131 55.300 0.036 0.000 1.179 349 M CB -0.120 32.604 32.600 0.207 0.000 1.335 349 M HN 0.092 nan 8.290 nan 0.000 0.465 350 L N 0.497 121.477 121.223 -0.405 0.000 1.976 350 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 350 L C 2.145 178.843 176.870 -0.285 0.000 1.071 350 L CA 2.017 56.474 54.840 -0.638 0.000 0.746 350 L CB -1.347 39.862 42.059 -1.415 0.000 0.890 350 L HN 0.374 nan 8.230 nan 0.000 0.432 351 Q N 0.099 119.722 119.800 -0.294 0.000 2.103 351 Q HA -0.268 4.072 4.340 -0.001 0.000 0.213 351 Q C 2.093 178.048 176.000 -0.074 0.000 1.008 351 Q CA 2.233 57.929 55.803 -0.177 0.000 0.879 351 Q CB -1.286 27.344 28.738 -0.181 0.000 0.946 351 Q HN 0.743 nan 8.270 nan 0.000 0.413 352 G N 0.869 109.636 108.800 -0.055 0.000 2.442 352 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 352 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 352 G C 1.516 176.468 174.900 0.087 0.000 1.141 352 G CA 0.625 45.735 45.100 0.016 0.000 0.763 352 G HN 0.246 nan 8.290 nan 0.000 0.554 353 R N -0.053 120.480 120.500 0.055 0.000 2.091 353 R HA 0.023 4.362 4.340 -0.001 0.000 0.238 353 R C 2.553 178.972 176.300 0.198 0.000 1.136 353 R CA 0.779 56.983 56.100 0.174 0.000 0.959 353 R CB -0.692 29.677 30.300 0.114 0.000 0.856 353 R HN 0.367 nan 8.270 nan 0.000 0.437 354 L N -0.053 121.216 121.223 0.078 0.000 2.351 354 L HA -0.209 4.130 4.340 -0.001 0.000 0.220 354 L C 2.134 179.098 176.870 0.158 0.000 1.127 354 L CA 1.249 56.134 54.840 0.076 0.000 0.786 354 L CB -0.329 41.747 42.059 0.028 0.000 0.914 354 L HN 0.182 nan 8.230 nan 0.000 0.443 355 F N -0.304 119.663 119.950 0.028 0.000 2.453 355 F HA 0.197 4.723 4.527 -0.001 0.000 0.284 355 F C 2.397 178.196 175.800 -0.002 0.000 1.065 355 F CA 0.681 58.688 58.000 0.013 0.000 1.411 355 F CB -0.130 38.863 39.000 -0.013 0.000 1.131 355 F HN -0.109 nan 8.300 nan 0.000 0.582 356 A N 0.363 123.116 122.820 -0.111 0.000 1.908 356 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 356 A C 1.915 179.192 177.584 -0.512 0.000 1.181 356 A CA 2.050 53.857 52.037 -0.383 0.000 0.627 356 A CB -1.539 17.289 19.000 -0.286 0.000 0.818 356 A HN 0.583 nan 8.150 nan 0.000 0.445 357 Y N -0.001 120.084 120.300 -0.357 0.000 2.109 357 Y HA -0.070 4.480 4.550 -0.001 0.000 0.285 357 Y C -0.081 175.462 175.900 -0.594 0.000 1.131 357 Y CA 1.896 59.708 58.100 -0.480 0.000 1.121 357 Y CB -1.706 36.576 38.460 -0.297 0.000 0.987 357 Y HN 0.293 nan 8.280 nan 0.000 0.495 358 P HA -0.107 nan 4.420 nan 0.000 0.217 358 P C 0.824 178.060 177.300 -0.106 0.000 1.151 358 P CA 1.980 65.113 63.100 0.055 0.000 0.828 358 P CB 0.014 31.794 31.700 0.133 0.000 0.788 359 D N -1.042 119.163 120.400 -0.324 0.000 2.095 359 D HA -0.183 4.457 4.640 -0.001 0.000 0.192 359 D C 2.035 178.154 176.300 -0.300 0.000 0.990 359 D CA 2.023 55.777 54.000 -0.410 0.000 0.836 359 D CB -0.953 39.258 40.800 -0.980 0.000 0.979 359 D HN -0.064 nan 8.370 nan 0.000 0.447 360 T N -1.819 112.507 114.554 -0.380 0.000 2.869 360 T HA -0.224 4.126 4.350 -0.001 0.000 0.270 360 T C 1.601 176.210 174.700 -0.151 0.000 1.082 360 T CA 1.782 63.740 62.100 -0.236 0.000 1.123 360 T CB -0.571 68.120 68.868 -0.294 0.000 0.856 360 T HN 0.335 nan 8.240 nan 0.000 0.499 361 H N -0.237 118.632 119.070 -0.334 0.000 2.333 361 H HA 0.099 4.655 4.556 -0.001 0.000 0.302 361 H C 2.549 177.589 175.328 -0.480 0.000 1.075 361 H CA 0.873 56.553 56.048 -0.614 0.000 1.348 361 H CB 0.101 29.067 29.762 -1.328 0.000 1.393 361 H HN 0.249 nan 8.280 nan 0.000 0.509 362 R N -0.306 120.128 120.500 -0.110 0.000 2.355 362 R HA -0.160 4.179 4.340 -0.001 0.000 0.219 362 R C 1.659 177.991 176.300 0.054 0.000 1.107 362 R CA 1.285 57.417 56.100 0.054 0.000 1.021 362 R CB -0.135 30.226 30.300 0.103 0.000 0.852 362 R HN 0.500 nan 8.270 nan 0.000 0.475 363 H N -0.161 118.865 119.070 -0.074 0.000 2.332 363 H HA 0.172 4.728 4.556 -0.001 0.000 0.316 363 H C 2.001 177.299 175.328 -0.051 0.000 1.069 363 H CA 0.867 56.883 56.048 -0.052 0.000 1.484 363 H CB 0.004 29.729 29.762 -0.062 0.000 1.496 363 H HN -0.124 nan 8.280 nan 0.000 0.623 364 R N -0.207 120.054 120.500 -0.398 0.000 2.096 364 R HA -0.114 4.225 4.340 -0.001 0.000 0.240 364 R C 1.938 178.084 176.300 -0.257 0.000 1.139 364 R CA 2.340 58.207 56.100 -0.387 0.000 0.952 364 R CB -0.215 29.987 30.300 -0.164 0.000 0.854 364 R HN 0.419 nan 8.270 nan 0.000 0.436 365 L N -2.143 118.952 121.223 -0.212 0.000 2.269 365 L HA 0.332 4.672 4.340 -0.001 0.000 0.200 365 L C 0.893 177.731 176.870 -0.054 0.000 1.069 365 L CA 0.386 55.139 54.840 -0.144 0.000 0.804 365 L CB 0.501 42.449 42.059 -0.186 0.000 0.987 365 L HN 0.456 nan 8.230 nan 0.000 0.468 366 G N -1.811 106.979 108.800 -0.016 0.000 2.333 366 G HA2 0.037 3.997 3.960 -0.001 0.000 0.330 366 G HA3 0.037 3.997 3.960 -0.001 0.000 0.330 366 G C -2.690 172.303 174.900 0.154 0.000 1.465 366 G CA -0.729 44.403 45.100 0.054 0.000 0.996 366 G HN -0.271 nan 8.290 nan 0.000 0.655 367 P HA -0.100 nan 4.420 nan 0.000 0.215 367 P C 1.130 178.516 177.300 0.142 0.000 1.163 367 P CA 1.308 64.491 63.100 0.139 0.000 0.894 367 P CB 0.141 31.889 31.700 0.079 0.000 0.791 368 N N -1.062 117.686 118.700 0.081 0.000 2.346 368 N HA 0.008 4.747 4.740 -0.001 0.000 0.225 368 N C 1.112 176.607 175.510 -0.025 0.000 1.144 368 N CA -0.094 52.956 53.050 0.000 0.000 0.837 368 N CB -0.600 37.881 38.487 -0.010 0.000 1.069 368 N HN 0.356 nan 8.380 nan 0.000 0.487 369 Y N -0.103 120.175 120.300 -0.037 0.000 2.181 369 Y HA -0.160 4.390 4.550 -0.001 0.000 0.284 369 Y C 1.573 177.425 175.900 -0.080 0.000 1.179 369 Y CA 1.047 59.101 58.100 -0.076 0.000 1.179 369 Y CB -0.870 37.520 38.460 -0.117 0.000 0.973 369 Y HN 0.010 nan 8.280 nan 0.000 0.519 370 L N 0.636 121.431 121.223 -0.713 0.000 2.642 370 L HA -0.151 4.189 4.340 -0.001 0.000 0.236 370 L C 1.872 178.624 176.870 -0.197 0.000 1.169 370 L CA 1.060 55.617 54.840 -0.472 0.000 0.851 370 L CB -0.624 41.143 42.059 -0.486 0.000 0.968 370 L HN 0.462 nan 8.230 nan 0.000 0.453 371 Q N -0.319 119.397 119.800 -0.140 0.000 2.319 371 Q HA 0.227 4.567 4.340 -0.001 0.000 0.202 371 Q C 0.453 176.424 176.000 -0.047 0.000 0.896 371 Q CA -0.134 55.625 55.803 -0.074 0.000 0.942 371 Q CB 0.720 29.424 28.738 -0.057 0.000 1.083 371 Q HN 0.484 nan 8.270 nan 0.000 0.510 372 I N 2.209 122.753 120.570 -0.045 0.000 2.496 372 I HA -0.007 4.162 4.170 -0.001 0.000 0.285 372 I C -1.545 174.548 176.117 -0.040 0.000 1.080 372 I CA -1.737 59.541 61.300 -0.036 0.000 1.404 372 I CB 0.798 38.773 38.000 -0.042 0.000 1.403 372 I HN -0.091 nan 8.210 nan 0.000 0.539 373 P HA -0.282 nan 4.420 nan 0.000 0.221 373 P C 1.542 178.808 177.300 -0.056 0.000 1.160 373 P CA 1.674 64.730 63.100 -0.074 0.000 0.933 373 P CB -0.087 31.559 31.700 -0.090 0.000 0.793 374 V N -3.850 116.051 119.914 -0.020 0.000 3.141 374 V HA -0.052 4.067 4.120 -0.001 0.000 0.265 374 V C 1.643 177.822 176.094 0.141 0.000 1.126 374 V CA 1.803 64.147 62.300 0.072 0.000 1.141 374 V CB -1.169 30.706 31.823 0.087 0.000 0.743 374 V HN 0.092 nan 8.190 nan 0.000 0.492 375 N N -0.408 118.321 118.700 0.048 0.000 2.388 375 N HA 0.095 4.834 4.740 -0.001 0.000 0.176 375 N C 0.918 176.478 175.510 0.083 0.000 1.062 375 N CA 0.715 53.779 53.050 0.023 0.000 0.895 375 N CB 0.181 38.633 38.487 -0.058 0.000 1.018 375 N HN 0.562 nan 8.380 nan 0.000 0.456 376 C N 4.099 123.453 119.300 0.089 0.000 2.634 376 C HA 0.096 4.555 4.460 -0.001 0.000 0.417 376 C C -1.943 173.180 174.990 0.222 0.000 1.334 376 C CA -0.879 58.196 59.018 0.095 0.000 1.829 376 C CB 0.087 27.864 27.740 0.060 0.000 2.665 376 C HN 0.237 nan 8.230 nan 0.000 0.614 377 P HA 0.166 nan 4.420 nan 0.000 0.225 377 P C -0.229 177.123 177.300 0.086 0.000 1.830 377 P CA -0.055 63.119 63.100 0.123 0.000 1.051 377 P CB -0.668 31.059 31.700 0.046 0.000 1.929 378 Y N 0.336 120.650 120.300 0.022 0.000 2.571 378 Y HA 0.116 4.665 4.550 -0.001 0.000 0.294 378 Y C 1.470 177.360 175.900 -0.016 0.000 1.141 378 Y CA 0.357 58.434 58.100 -0.039 0.000 1.308 378 Y CB -0.449 37.939 38.460 -0.120 0.000 1.002 378 Y HN -0.059 nan 8.280 nan 0.000 0.551 379 R N 0.993 121.311 120.500 -0.304 0.000 2.356 379 R HA 0.440 4.780 4.340 -0.001 0.000 0.234 379 R C 0.242 176.505 176.300 -0.061 0.000 0.929 379 R CA 0.597 56.590 56.100 -0.177 0.000 1.084 379 R CB 0.153 30.310 30.300 -0.239 0.000 1.105 379 R HN 0.547 nan 8.270 nan 0.000 0.515 380 A N 0.653 123.454 122.820 -0.032 0.000 3.969 380 A HA 0.675 4.994 4.320 -0.001 0.000 0.168 380 A C -0.680 176.902 177.584 -0.003 0.000 0.806 380 A CA -0.483 51.545 52.037 -0.015 0.000 0.871 380 A CB 1.027 20.017 19.000 -0.016 0.000 1.498 380 A HN 0.162 nan 8.150 nan 0.000 0.779 381 R N -0.428 120.066 120.500 -0.010 0.000 3.207 381 R HA 0.392 4.732 4.340 -0.001 0.000 0.238 381 R C -2.011 174.271 176.300 -0.030 0.000 1.724 381 R CA -0.280 55.812 56.100 -0.014 0.000 1.079 381 R CB 0.734 31.025 30.300 -0.016 0.000 1.503 381 R HN 0.491 nan 8.270 nan 0.000 0.471 382 V N 2.877 122.773 119.914 -0.031 0.000 2.557 382 V HA 0.367 4.486 4.120 -0.001 0.000 0.301 382 V C 0.327 176.378 176.094 -0.073 0.000 1.026 382 V CA 1.135 63.404 62.300 -0.051 0.000 1.137 382 V CB 0.943 32.736 31.823 -0.049 0.000 0.917 382 V HN 0.783 nan 8.190 nan 0.000 0.484 383 A N 5.188 127.947 122.820 -0.103 0.000 2.466 383 A HA 0.807 5.127 4.320 -0.001 0.000 0.284 383 A C -0.472 176.974 177.584 -0.231 0.000 1.049 383 A CA -0.587 51.359 52.037 -0.150 0.000 0.760 383 A CB 1.360 20.283 19.000 -0.129 0.000 1.274 383 A HN 1.016 nan 8.150 nan 0.000 0.412 384 N N -0.216 118.290 118.700 -0.323 0.000 3.547 384 N HA 0.356 5.095 4.740 -0.001 0.000 0.347 384 N C -0.975 174.158 175.510 -0.628 0.000 1.533 384 N CA -0.574 52.193 53.050 -0.471 0.000 0.848 384 N CB 0.239 38.597 38.487 -0.215 0.000 2.112 384 N HN 0.223 nan 8.380 nan 0.000 0.527 385 Y N -0.590 119.686 120.300 -0.040 0.000 2.734 385 Y HA 0.462 5.012 4.550 0.000 0.000 0.278 385 Y C -0.235 175.668 175.900 0.004 0.000 1.108 385 Y CA -0.413 57.681 58.100 -0.009 0.000 1.211 385 Y CB 0.244 38.707 38.460 0.006 0.000 1.182 385 Y HN 0.266 nan 8.280 nan 0.000 0.547 386 Q N 1.339 121.173 119.800 0.056 0.000 2.241 386 Q HA 0.599 4.939 4.340 -0.001 0.000 0.254 386 Q C -0.197 175.822 176.000 0.032 0.000 0.917 386 Q CA -0.616 55.214 55.803 0.045 0.000 0.919 386 Q CB 1.422 30.165 28.738 0.009 0.000 1.237 386 Q HN 0.205 nan 8.270 nan 0.000 0.434 387 R N 1.938 122.463 120.500 0.041 0.000 2.764 387 R HA 0.377 4.717 4.340 -0.001 0.000 0.270 387 R C -0.833 175.484 176.300 0.028 0.000 1.014 387 R CA -0.716 55.403 56.100 0.032 0.000 0.904 387 R CB 1.287 31.615 30.300 0.047 0.000 1.236 387 R HN 0.718 nan 8.270 nan 0.000 0.466 388 D N -0.167 120.245 120.400 0.021 0.000 3.455 388 D HA -0.154 4.486 4.640 -0.001 0.000 0.216 388 D C 0.258 176.569 176.300 0.018 0.000 1.510 388 D CA 2.086 56.097 54.000 0.019 0.000 1.128 388 D CB -1.087 39.727 40.800 0.024 0.000 0.680 388 D HN 0.977 nan 8.370 nan 0.000 0.828 389 G N -1.128 107.685 108.800 0.022 0.000 2.705 389 G HA2 0.168 4.128 3.960 -0.001 0.000 0.686 389 G HA3 0.168 4.128 3.960 -0.001 0.000 0.686 389 G C -2.731 172.182 174.900 0.020 0.000 1.285 389 G CA -0.381 44.734 45.100 0.025 0.000 0.800 389 G HN 0.554 nan 8.290 nan 0.000 0.611 390 P HA 0.281 nan 4.420 nan 0.000 0.270 390 P C 0.900 178.209 177.300 0.015 0.000 1.223 390 P CA 0.184 63.295 63.100 0.017 0.000 0.785 390 P CB 0.415 32.127 31.700 0.020 0.000 0.923 391 M N -1.841 117.764 119.600 0.008 0.000 2.253 391 M HA -0.169 4.310 4.480 -0.001 0.000 0.199 391 M C -0.118 176.184 176.300 0.003 0.000 0.342 391 M CA 0.221 55.524 55.300 0.005 0.000 0.417 391 M CB -2.816 29.789 32.600 0.009 0.000 1.338 391 M HN 0.380 nan 8.290 nan 0.000 0.920 392 C N 2.585 121.887 119.300 0.002 0.000 2.658 392 C HA 0.148 4.607 4.460 -0.001 0.000 0.376 392 C C 1.463 176.449 174.990 -0.006 0.000 1.202 392 C CA -0.493 58.523 59.018 -0.002 0.000 1.435 392 C CB -0.774 26.966 27.740 0.001 0.000 2.076 392 C HN 0.461 nan 8.230 nan 0.000 0.569 393 M N 5.140 124.734 119.600 -0.010 0.000 1.675 393 M HA 0.251 4.730 4.480 -0.001 0.000 0.143 393 M C 1.331 177.622 176.300 -0.015 0.000 1.189 393 M CA 0.523 55.815 55.300 -0.013 0.000 0.675 393 M CB -0.298 32.293 32.600 -0.016 0.000 0.986 393 M HN 0.594 nan 8.290 nan 0.000 0.353 394 M N -0.468 119.121 119.600 -0.017 0.000 7.319 394 M HA -0.342 4.137 4.480 -0.001 0.000 0.305 394 M C 0.377 176.668 176.300 -0.014 0.000 0.480 394 M CA 2.174 57.463 55.300 -0.018 0.000 1.311 394 M CB -1.991 30.596 32.600 -0.022 0.000 0.421 394 M HN 0.846 nan 8.290 nan 0.000 0.673 395 D N -0.531 119.861 120.400 -0.014 0.000 2.563 395 D HA 0.243 4.882 4.640 -0.001 0.000 0.256 395 D C 0.367 176.662 176.300 -0.008 0.000 1.400 395 D CA 0.813 54.807 54.000 -0.010 0.000 0.800 395 D CB 0.250 41.044 40.800 -0.009 0.000 1.145 395 D HN 0.605 nan 8.370 nan 0.000 0.501 396 N N 1.333 120.027 118.700 -0.011 0.000 2.863 396 N HA -0.263 4.477 4.740 -0.001 0.000 0.245 396 N C -0.379 175.124 175.510 -0.011 0.000 1.001 396 N CA 1.785 54.830 53.050 -0.008 0.000 0.901 396 N CB -0.779 37.708 38.487 0.000 0.000 1.124 396 N HN 0.449 nan 8.380 nan 0.000 0.582 397 Q N -3.718 116.071 119.800 -0.017 0.000 2.451 397 Q HA -0.115 4.225 4.340 -0.001 0.000 0.241 397 Q C 0.820 176.812 176.000 -0.013 0.000 0.714 397 Q CA 1.076 56.864 55.803 -0.025 0.000 1.257 397 Q CB -1.676 27.038 28.738 -0.040 0.000 1.243 397 Q HN 0.963 nan 8.270 nan 0.000 0.783 398 G N -0.470 108.327 108.800 -0.005 0.000 2.596 398 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.295 398 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.295 398 G C 0.522 175.428 174.900 0.009 0.000 1.240 398 G CA 0.388 45.488 45.100 0.001 0.000 0.985 398 G HN 0.828 nan 8.290 nan 0.000 0.555 399 G N 0.665 109.473 108.800 0.012 0.000 3.141 399 G HA2 0.623 4.583 3.960 -0.001 0.000 0.218 399 G HA3 0.623 4.583 3.960 -0.001 0.000 0.218 399 G C 0.862 175.777 174.900 0.026 0.000 1.170 399 G CA 1.298 46.409 45.100 0.018 0.000 0.769 399 G HN 1.869 nan 8.290 nan 0.000 0.546 400 A N 0.967 123.802 122.820 0.025 0.000 2.520 400 A HA 0.467 4.787 4.320 -0.001 0.000 0.235 400 A C -1.863 175.760 177.584 0.064 0.000 1.065 400 A CA -0.591 51.468 52.037 0.037 0.000 0.764 400 A CB 0.011 19.016 19.000 0.008 0.000 1.002 400 A HN 0.198 nan 8.150 nan 0.000 0.502 401 P HA 0.075 nan 4.420 nan 0.000 0.266 401 P C -0.010 177.394 177.300 0.174 0.000 1.195 401 P CA 0.318 63.453 63.100 0.057 0.000 0.768 401 P CB 0.405 32.065 31.700 -0.067 0.000 0.838 402 N N 0.590 119.428 118.700 0.230 0.000 2.205 402 N HA 0.037 4.776 4.740 -0.001 0.000 0.201 402 N C -0.444 175.210 175.510 0.240 0.000 1.128 402 N CA -0.201 53.044 53.050 0.326 0.000 0.867 402 N CB -0.323 38.309 38.487 0.242 0.000 0.996 402 N HN 0.354 nan 8.380 nan 0.000 0.503 403 Y N -1.974 118.283 120.300 -0.072 0.000 2.509 403 Y HA 0.684 5.234 4.550 -0.001 0.000 0.341 403 Y C -1.217 174.378 175.900 -0.509 0.000 1.038 403 Y CA -2.559 55.406 58.100 -0.225 0.000 1.089 403 Y CB 0.577 38.975 38.460 -0.102 0.000 1.241 403 Y HN -0.013 nan 8.280 nan 0.000 0.468 404 Y N 4.163 124.075 120.300 -0.647 0.000 2.406 404 Y HA 0.693 5.243 4.550 0.000 0.000 0.340 404 Y C -2.557 173.230 175.900 -0.189 0.000 0.975 404 Y CA -2.491 55.237 58.100 -0.620 0.000 1.056 404 Y CB 1.575 39.599 38.460 -0.727 0.000 1.210 404 Y HN 0.781 nan 8.280 nan 0.000 0.448 405 P HA 0.361 nan 4.420 nan 0.000 0.277 405 P C -1.684 175.447 177.300 -0.282 0.000 1.271 405 P CA -0.373 62.361 63.100 -0.611 0.000 0.795 405 P CB 1.434 32.825 31.700 -0.516 0.000 1.101 406 N N -2.624 115.945 118.700 -0.219 0.000 2.934 406 N HA 0.315 5.055 4.740 -0.001 0.000 0.253 406 N C -1.053 174.499 175.510 0.070 0.000 1.466 406 N CA -0.862 52.135 53.050 -0.088 0.000 0.858 406 N CB 0.720 38.938 38.487 -0.447 0.000 1.459 406 N HN 0.103 nan 8.380 nan 0.000 0.532 407 S N -0.318 115.535 115.700 0.255 0.000 2.624 407 S HA 0.359 4.828 4.470 -0.001 0.000 0.246 407 S C -0.992 173.424 174.600 -0.306 0.000 1.072 407 S CA -0.380 57.802 58.200 -0.030 0.000 1.045 407 S CB -0.828 62.289 63.200 -0.137 0.000 0.851 407 S HN 0.490 nan 8.310 nan 0.000 0.480 408 F N 1.088 121.039 119.950 0.001 0.000 2.790 408 F HA 0.328 4.854 4.527 -0.002 0.000 0.371 408 F C 0.982 176.791 175.800 0.015 0.000 1.293 408 F CA -0.892 57.118 58.000 0.017 0.000 1.205 408 F CB -0.317 38.706 39.000 0.037 0.000 1.047 408 F HN 0.084 nan 8.300 nan 0.000 0.510 409 S N 0.086 115.843 115.700 0.095 0.000 3.402 409 S HA -0.242 4.228 4.470 -0.001 0.000 0.329 409 S C 0.985 175.640 174.600 0.093 0.000 1.194 409 S CA 0.480 58.722 58.200 0.069 0.000 0.951 409 S CB -1.621 61.603 63.200 0.040 0.000 0.975 409 S HN 0.648 nan 8.310 nan 0.000 0.574 410 A N 1.503 124.408 122.820 0.142 0.000 2.387 410 A HA 0.505 4.825 4.320 -0.001 0.000 0.251 410 A C -1.790 175.870 177.584 0.127 0.000 1.113 410 A CA -0.959 51.162 52.037 0.141 0.000 0.794 410 A CB -0.505 18.654 19.000 0.265 0.000 1.069 410 A HN 0.230 nan 8.150 nan 0.000 0.506 411 P HA 0.012 nan 4.420 nan 0.000 0.259 411 P C -0.271 177.114 177.300 0.141 0.000 1.163 411 P CA 0.812 63.882 63.100 -0.049 0.000 0.760 411 P CB 0.273 31.776 31.700 -0.329 0.000 0.762 412 E N 1.981 122.233 120.200 0.087 0.000 2.259 412 E HA 0.305 4.654 4.350 -0.001 0.000 0.257 412 E C 0.115 176.743 176.600 0.047 0.000 0.998 412 E CA -0.553 55.913 56.400 0.109 0.000 0.866 412 E CB 0.863 30.554 29.700 -0.015 0.000 1.220 412 E HN 0.598 nan 8.360 nan 0.000 0.415 413 H N -1.232 117.935 119.070 0.161 0.000 2.615 413 H HA 0.447 5.002 4.556 -0.001 0.000 0.346 413 H C -0.537 174.829 175.328 0.063 0.000 1.200 413 H CA -0.915 55.184 56.048 0.085 0.000 1.264 413 H CB 1.047 30.872 29.762 0.106 0.000 1.699 413 H HN 0.061 nan 8.280 nan 0.000 0.567 414 Q N 2.006 121.941 119.800 0.224 0.000 2.339 414 Q HA 0.229 4.569 4.340 -0.001 0.000 0.268 414 Q C -2.130 174.003 176.000 0.221 0.000 1.027 414 Q CA -2.411 53.486 55.803 0.156 0.000 0.759 414 Q CB 1.680 30.456 28.738 0.063 0.000 1.244 414 Q HN 0.668 nan 8.270 nan 0.000 0.464 415 P HA -0.095 nan 4.420 nan 0.000 0.219 415 P C 0.915 178.264 177.300 0.082 0.000 1.146 415 P CA 0.864 64.054 63.100 0.151 0.000 0.808 415 P CB 0.419 32.205 31.700 0.143 0.000 0.779 416 S N 0.639 116.381 115.700 0.070 0.000 2.402 416 S HA -0.131 4.339 4.470 -0.001 0.000 0.233 416 S C 1.934 176.558 174.600 0.039 0.000 1.030 416 S CA 1.436 59.663 58.200 0.044 0.000 1.003 416 S CB -0.778 62.441 63.200 0.032 0.000 0.813 416 S HN 0.298 nan 8.310 nan 0.000 0.477 417 A N 0.463 123.310 122.820 0.045 0.000 2.327 417 A HA 0.410 4.730 4.320 -0.001 0.000 0.228 417 A C 0.517 178.121 177.584 0.034 0.000 1.275 417 A CA -0.186 51.871 52.037 0.034 0.000 0.875 417 A CB -0.279 18.739 19.000 0.030 0.000 0.925 417 A HN 0.379 nan 8.150 nan 0.000 0.493 418 L N 0.619 121.864 121.223 0.036 0.000 2.439 418 L HA 0.147 4.486 4.340 -0.001 0.000 0.269 418 L C 0.124 177.018 176.870 0.040 0.000 1.179 418 L CA -0.373 54.483 54.840 0.027 0.000 0.828 418 L CB 0.699 42.767 42.059 0.015 0.000 1.106 418 L HN 0.360 nan 8.230 nan 0.000 0.467 419 E N 1.533 121.757 120.200 0.041 0.000 2.354 419 E HA 0.087 4.436 4.350 -0.001 0.000 0.269 419 E C -0.184 176.470 176.600 0.091 0.000 1.036 419 E CA -0.280 56.165 56.400 0.074 0.000 0.876 419 E CB 0.427 30.167 29.700 0.067 0.000 1.009 419 E HN 0.303 nan 8.360 nan 0.000 0.416 420 H N 3.389 122.484 119.070 0.042 0.000 3.001 420 H HA 0.008 4.564 4.556 -0.000 0.000 0.334 420 H C -0.395 174.957 175.328 0.041 0.000 1.034 420 H CA 0.432 56.502 56.048 0.037 0.000 1.420 420 H CB 0.493 30.293 29.762 0.062 0.000 1.405 420 H HN 0.409 nan 8.280 nan 0.000 0.593 421 R N 3.968 124.230 120.500 -0.396 0.000 2.229 421 R HA 0.233 4.573 4.340 -0.001 0.000 0.332 421 R C -0.431 175.756 176.300 -0.188 0.000 0.989 421 R CA -0.607 55.372 56.100 -0.201 0.000 0.842 421 R CB 0.943 31.137 30.300 -0.177 0.000 1.119 421 R HN 0.471 nan 8.270 nan 0.000 0.456 422 T N 2.042 116.598 114.554 0.003 0.000 2.824 422 T HA 0.098 4.447 4.350 -0.001 0.000 0.280 422 T C -0.524 174.107 174.700 -0.114 0.000 0.995 422 T CA -0.567 61.507 62.100 -0.043 0.000 1.009 422 T CB 1.141 69.993 68.868 -0.027 0.000 0.955 422 T HN 0.403 nan 8.240 nan 0.000 0.452 423 H N 3.162 122.090 119.070 -0.238 0.000 2.705 423 H HA 0.337 4.892 4.556 -0.000 0.000 0.291 423 H C -1.415 173.778 175.328 -0.225 0.000 1.085 423 H CA -1.155 54.804 56.048 -0.148 0.000 1.357 423 H CB -0.258 29.448 29.762 -0.092 0.000 1.419 423 H HN 0.387 nan 8.280 nan 0.000 0.462 424 F N 2.942 123.059 119.950 0.278 0.000 2.388 424 F HA 0.229 4.755 4.527 -0.001 0.000 0.358 424 F C 0.710 176.658 175.800 0.247 0.000 1.122 424 F CA -0.263 57.880 58.000 0.238 0.000 1.056 424 F CB 1.615 40.684 39.000 0.115 0.000 1.155 424 F HN 0.357 nan 8.300 nan 0.000 0.461 425 S N 2.276 118.238 115.700 0.436 0.000 2.621 425 S HA 0.906 5.376 4.470 -0.001 0.000 0.302 425 S C -0.258 174.470 174.600 0.213 0.000 1.093 425 S CA 0.139 58.523 58.200 0.307 0.000 1.017 425 S CB 1.449 64.789 63.200 0.234 0.000 1.077 425 S HN 1.277 nan 8.310 nan 0.000 0.517 426 G N 2.544 111.444 108.800 0.168 0.000 2.592 426 G HA2 0.059 4.019 3.960 -0.001 0.000 0.685 426 G HA3 0.059 4.019 3.960 -0.001 0.000 0.685 426 G C -0.917 174.094 174.900 0.186 0.000 1.278 426 G CA -0.511 44.676 45.100 0.145 0.000 0.822 426 G HN 0.872 nan 8.290 nan 0.000 0.652 427 D N -1.473 119.061 120.400 0.222 0.000 2.307 427 D HA 0.290 4.929 4.640 -0.001 0.000 0.234 427 D C 0.712 177.154 176.300 0.237 0.000 1.308 427 D CA 0.661 54.786 54.000 0.209 0.000 0.886 427 D CB 0.676 41.603 40.800 0.212 0.000 1.202 427 D HN 0.650 nan 8.370 nan 0.000 0.479 428 V N 2.726 122.706 119.914 0.110 0.000 2.304 428 V HA 0.370 4.490 4.120 -0.001 0.000 0.278 428 V C 0.020 176.066 176.094 -0.081 0.000 1.018 428 V CA -0.205 62.126 62.300 0.053 0.000 0.814 428 V CB 0.383 32.219 31.823 0.022 0.000 1.021 428 V HN 0.635 nan 8.190 nan 0.000 0.440 429 Q N 4.041 123.691 119.800 -0.249 0.000 2.832 429 Q HA 0.561 4.901 4.340 -0.001 0.000 0.322 429 Q C -1.219 174.433 176.000 -0.579 0.000 0.842 429 Q CA -1.290 54.255 55.803 -0.430 0.000 0.780 429 Q CB 1.879 30.309 28.738 -0.513 0.000 1.411 429 Q HN 0.476 nan 8.270 nan 0.000 0.490 430 R N 0.787 121.014 120.500 -0.455 0.000 2.308 430 R HA 0.345 4.684 4.340 -0.001 0.000 0.325 430 R C -1.090 175.002 176.300 -0.347 0.000 1.161 430 R CA -0.132 55.790 56.100 -0.297 0.000 1.022 430 R CB -0.076 30.131 30.300 -0.154 0.000 1.091 430 R HN 0.237 nan 8.270 nan 0.000 0.497 431 F N 1.788 121.740 119.950 0.003 0.000 2.445 431 F HA 0.104 4.630 4.527 -0.001 0.000 0.359 431 F C 1.251 177.063 175.800 0.020 0.000 1.101 431 F CA -0.677 57.331 58.000 0.015 0.000 1.177 431 F CB 0.438 39.450 39.000 0.019 0.000 1.110 431 F HN 0.440 nan 8.300 nan 0.000 0.522 432 N N 1.338 120.143 118.700 0.175 0.000 2.412 432 N HA -0.008 4.731 4.740 -0.001 0.000 0.258 432 N C 0.139 175.725 175.510 0.127 0.000 1.236 432 N CA 0.068 53.187 53.050 0.116 0.000 0.882 432 N CB 0.500 39.039 38.487 0.086 0.000 1.066 432 N HN 0.619 nan 8.380 nan 0.000 0.465 433 S N 1.814 117.575 115.700 0.100 0.000 2.701 433 S HA 0.165 4.635 4.470 -0.001 0.000 0.242 433 S C 1.270 175.913 174.600 0.072 0.000 1.025 433 S CA -0.397 57.860 58.200 0.095 0.000 1.016 433 S CB 0.928 64.188 63.200 0.100 0.000 0.977 433 S HN 0.689 nan 8.310 nan 0.000 0.546 434 A N 2.436 125.290 122.820 0.058 0.000 2.067 434 A HA 0.043 4.363 4.320 -0.001 0.000 0.219 434 A C 0.776 178.379 177.584 0.033 0.000 1.158 434 A CA 0.700 52.758 52.037 0.036 0.000 0.661 434 A CB -0.319 18.696 19.000 0.024 0.000 0.801 434 A HN 0.566 nan 8.150 nan 0.000 0.452 435 N N 0.279 119.007 118.700 0.046 0.000 2.976 435 N HA 0.345 5.085 4.740 -0.001 0.000 0.255 435 N C -1.452 174.097 175.510 0.064 0.000 1.312 435 N CA -0.139 52.938 53.050 0.046 0.000 0.897 435 N CB 0.681 39.193 38.487 0.042 0.000 1.184 435 N HN 0.164 nan 8.380 nan 0.000 0.497 436 D N 0.541 120.983 120.400 0.070 0.000 2.620 436 D HA 0.041 4.680 4.640 -0.001 0.000 0.260 436 D C -1.280 175.093 176.300 0.121 0.000 1.367 436 D CA -0.074 53.987 54.000 0.102 0.000 0.805 436 D CB 0.375 41.236 40.800 0.101 0.000 1.096 436 D HN 0.382 nan 8.370 nan 0.000 0.488 437 D N 0.972 121.428 120.400 0.094 0.000 7.496 437 D HA -0.155 4.484 4.640 -0.001 0.000 0.252 437 D C -0.769 175.549 176.300 0.030 0.000 2.088 437 D CA 0.403 54.463 54.000 0.100 0.000 1.915 437 D CB -0.536 40.413 40.800 0.248 0.000 0.793 437 D HN 0.276 nan 8.370 nan 0.000 0.499 438 N N 1.839 120.540 118.700 0.001 0.000 2.377 438 N HA 0.314 5.054 4.740 -0.001 0.000 0.259 438 N C 0.598 176.084 175.510 -0.040 0.000 1.332 438 N CA 0.176 53.202 53.050 -0.040 0.000 0.877 438 N CB 0.981 39.443 38.487 -0.042 0.000 1.299 438 N HN 0.295 nan 8.380 nan 0.000 0.501 439 V N -5.109 114.798 119.914 -0.010 0.000 3.294 439 V HA 0.190 4.309 4.120 -0.001 0.000 0.255 439 V C 1.585 177.711 176.094 0.053 0.000 1.528 439 V CA 0.301 62.610 62.300 0.015 0.000 1.086 439 V CB 0.003 31.835 31.823 0.016 0.000 0.906 439 V HN 0.061 nan 8.190 nan 0.000 0.433 440 T N 0.561 115.163 114.554 0.080 0.000 2.569 440 T HA -0.267 4.082 4.350 -0.001 0.000 0.263 440 T C 1.856 176.618 174.700 0.103 0.000 1.074 440 T CA 2.545 64.726 62.100 0.135 0.000 1.176 440 T CB -0.357 68.671 68.868 0.267 0.000 0.863 440 T HN 0.467 nan 8.240 nan 0.000 0.410 441 Q N 0.180 119.981 119.800 0.002 0.000 2.112 441 Q HA -0.129 4.210 4.340 -0.001 0.000 0.206 441 Q C 2.558 178.510 176.000 -0.081 0.000 0.987 441 Q CA 1.344 57.076 55.803 -0.118 0.000 0.858 441 Q CB -0.496 27.957 28.738 -0.475 0.000 0.905 441 Q HN 0.361 nan 8.270 nan 0.000 0.420 442 V N 0.702 120.562 119.914 -0.092 0.000 2.231 442 V HA -0.358 3.761 4.120 -0.001 0.000 0.248 442 V C 2.329 178.633 176.094 0.350 0.000 1.054 442 V CA 2.360 64.787 62.300 0.211 0.000 1.015 442 V CB -0.763 31.167 31.823 0.179 0.000 0.638 442 V HN 0.404 nan 8.190 nan 0.000 0.444 443 R N -0.110 120.556 120.500 0.277 0.000 2.133 443 R HA -0.226 4.114 4.340 -0.001 0.000 0.247 443 R C 2.234 178.726 176.300 0.321 0.000 1.151 443 R CA 2.272 58.569 56.100 0.328 0.000 0.971 443 R CB -0.586 29.871 30.300 0.261 0.000 0.866 443 R HN 0.605 nan 8.270 nan 0.000 0.447 444 T N 0.541 115.256 114.554 0.269 0.000 2.881 444 T HA -0.145 4.205 4.350 -0.001 0.000 0.270 444 T C 1.133 176.015 174.700 0.303 0.000 1.068 444 T CA 1.203 63.450 62.100 0.244 0.000 1.131 444 T CB -0.280 68.718 68.868 0.218 0.000 0.871 444 T HN 0.217 nan 8.240 nan 0.000 0.479 445 F N 1.084 121.153 119.950 0.198 0.000 2.025 445 F HA 0.028 4.555 4.527 -0.001 0.000 0.291 445 F C 2.135 178.013 175.800 0.129 0.000 1.150 445 F CA 0.243 58.351 58.000 0.181 0.000 1.166 445 F CB -1.128 38.025 39.000 0.256 0.000 0.995 445 F HN 0.102 nan 8.300 nan 0.000 0.474 446 Y N 0.766 121.088 120.300 0.038 0.000 2.173 446 Y HA -0.300 4.249 4.550 -0.001 0.000 0.282 446 Y C 1.869 177.637 175.900 -0.221 0.000 1.192 446 Y CA 2.242 60.216 58.100 -0.209 0.000 1.176 446 Y CB -0.558 37.820 38.460 -0.137 0.000 0.969 446 Y HN 0.184 nan 8.280 nan 0.000 0.519 447 L N -1.284 119.896 121.223 -0.072 0.000 2.208 447 L HA -0.002 4.338 4.340 -0.001 0.000 0.196 447 L C 2.350 179.144 176.870 -0.126 0.000 1.130 447 L CA 0.833 55.580 54.840 -0.155 0.000 0.791 447 L CB -0.676 41.400 42.059 0.028 0.000 0.969 447 L HN -0.092 nan 8.230 nan 0.000 0.468 448 K N 0.429 120.820 120.400 -0.015 0.000 1.964 448 K HA -0.113 4.207 4.320 -0.001 0.000 0.218 448 K C 1.761 178.336 176.600 -0.042 0.000 1.043 448 K CA 1.699 57.983 56.287 -0.006 0.000 0.966 448 K CB -0.758 31.780 32.500 0.063 0.000 0.739 448 K HN -0.013 nan 8.250 nan 0.000 0.443 449 V N 0.601 120.528 119.914 0.022 0.000 2.527 449 V HA -0.175 3.944 4.120 -0.001 0.000 0.255 449 V C 1.032 177.004 176.094 -0.204 0.000 1.081 449 V CA 1.024 63.324 62.300 -0.000 0.000 1.092 449 V CB -0.542 31.428 31.823 0.245 0.000 0.673 449 V HN 0.201 nan 8.190 nan 0.000 0.470 450 L N 1.487 122.496 121.223 -0.358 0.000 2.322 450 L HA 0.419 4.759 4.340 -0.001 0.000 0.279 450 L C 0.193 176.862 176.870 -0.335 0.000 1.036 450 L CA -0.113 54.458 54.840 -0.449 0.000 0.807 450 L CB 1.323 42.990 42.059 -0.653 0.000 1.226 450 L HN 0.381 nan 8.230 nan 0.000 0.433 451 N N 1.883 120.413 118.700 -0.282 0.000 2.485 451 N HA 0.066 4.806 4.740 -0.001 0.000 0.280 451 N C 0.548 175.902 175.510 -0.260 0.000 1.205 451 N CA -0.357 52.556 53.050 -0.229 0.000 0.959 451 N CB 1.126 39.517 38.487 -0.160 0.000 1.206 451 N HN 0.617 nan 8.380 nan 0.000 0.545 452 E N 0.748 120.815 120.200 -0.221 0.000 2.086 452 E HA -0.262 4.088 4.350 -0.001 0.000 0.200 452 E C 0.972 177.464 176.600 -0.179 0.000 1.012 452 E CA 1.882 58.154 56.400 -0.214 0.000 0.812 452 E CB -0.124 29.485 29.700 -0.152 0.000 0.743 452 E HN 0.669 nan 8.360 nan 0.000 0.453 453 E N 0.505 120.621 120.200 -0.140 0.000 2.007 453 E HA -0.225 4.125 4.350 -0.001 0.000 0.203 453 E C 2.231 178.761 176.600 -0.116 0.000 1.020 453 E CA 1.789 58.123 56.400 -0.109 0.000 0.845 453 E CB -0.512 29.144 29.700 -0.073 0.000 0.779 453 E HN 0.375 nan 8.360 nan 0.000 0.466 454 Q N -0.128 119.591 119.800 -0.134 0.000 2.112 454 Q HA -0.224 4.116 4.340 -0.001 0.000 0.206 454 Q C 2.322 178.228 176.000 -0.157 0.000 0.987 454 Q CA 1.530 57.252 55.803 -0.134 0.000 0.858 454 Q CB -0.188 28.431 28.738 -0.200 0.000 0.905 454 Q HN 0.144 nan 8.270 nan 0.000 0.420 455 R N 1.035 121.397 120.500 -0.231 0.000 2.133 455 R HA -0.250 4.089 4.340 -0.001 0.000 0.247 455 R C 2.205 178.417 176.300 -0.148 0.000 1.151 455 R CA 2.018 57.953 56.100 -0.274 0.000 0.971 455 R CB -0.106 29.929 30.300 -0.443 0.000 0.866 455 R HN 0.111 nan 8.270 nan 0.000 0.447 456 K N 0.169 120.500 120.400 -0.115 0.000 2.031 456 K HA -0.146 4.174 4.320 -0.001 0.000 0.205 456 K C 2.024 178.609 176.600 -0.025 0.000 1.049 456 K CA 1.294 57.545 56.287 -0.059 0.000 0.939 456 K CB -0.094 32.376 32.500 -0.051 0.000 0.717 456 K HN 0.109 nan 8.250 nan 0.000 0.438 457 R N 0.450 120.937 120.500 -0.023 0.000 2.241 457 R HA -0.101 4.238 4.340 -0.001 0.000 0.224 457 R C 2.206 178.536 176.300 0.050 0.000 1.101 457 R CA 0.784 56.894 56.100 0.017 0.000 0.995 457 R CB -0.175 30.130 30.300 0.008 0.000 0.870 457 R HN 0.245 nan 8.270 nan 0.000 0.463 458 L N -0.279 120.955 121.223 0.019 0.000 2.022 458 L HA -0.118 4.221 4.340 -0.001 0.000 0.204 458 L C 2.013 178.895 176.870 0.020 0.000 1.076 458 L CA 1.629 56.504 54.840 0.058 0.000 0.749 458 L CB -0.799 41.254 42.059 -0.011 0.000 0.903 458 L HN 0.102 nan 8.230 nan 0.000 0.439 459 C N 0.443 119.709 119.300 -0.056 0.000 2.376 459 C HA -0.217 4.243 4.460 -0.001 0.000 0.275 459 C C 2.581 177.550 174.990 -0.034 0.000 1.200 459 C CA 1.362 60.330 59.018 -0.083 0.000 1.756 459 C CB -1.207 26.499 27.740 -0.057 0.000 2.050 459 C HN 0.618 nan 8.230 nan 0.000 0.460 460 E N 0.595 120.815 120.200 0.032 0.000 2.097 460 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 460 E C 1.737 178.408 176.600 0.119 0.000 1.000 460 E CA 1.554 58.010 56.400 0.094 0.000 0.804 460 E CB -0.409 29.353 29.700 0.104 0.000 0.740 460 E HN 0.752 nan 8.360 nan 0.000 0.454 461 N N 0.518 119.318 118.700 0.167 0.000 2.207 461 N HA -0.024 4.715 4.740 -0.001 0.000 0.182 461 N C 1.966 177.740 175.510 0.441 0.000 1.020 461 N CA 0.484 53.738 53.050 0.341 0.000 0.858 461 N CB 0.014 38.764 38.487 0.439 0.000 0.991 461 N HN 0.045 nan 8.380 nan 0.000 0.427 462 I N 1.047 121.665 120.570 0.080 0.000 2.567 462 I HA -0.202 3.967 4.170 -0.001 0.000 0.257 462 I C 2.181 178.066 176.117 -0.386 0.000 1.184 462 I CA 0.527 61.499 61.300 -0.546 0.000 1.451 462 I CB -0.108 37.439 38.000 -0.756 0.000 1.089 462 I HN 0.209 nan 8.210 nan 0.000 0.441 463 A N 0.265 122.933 122.820 -0.253 0.000 1.924 463 A HA 0.119 4.439 4.320 -0.001 0.000 0.211 463 A C 2.388 179.691 177.584 -0.468 0.000 1.198 463 A CA 0.915 52.726 52.037 -0.376 0.000 0.657 463 A CB -1.048 17.763 19.000 -0.314 0.000 0.852 463 A HN 0.378 nan 8.150 nan 0.000 0.454 464 G N -1.041 107.586 108.800 -0.288 0.000 2.485 464 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.221 464 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.221 464 G C 1.576 176.482 174.900 0.011 0.000 1.115 464 G CA 1.489 46.459 45.100 -0.217 0.000 0.751 464 G HN 0.628 nan 8.290 nan 0.000 0.567 465 H N 0.082 119.216 119.070 0.107 0.000 2.316 465 H HA 0.096 4.652 4.556 -0.001 0.000 0.314 465 H C 2.345 177.822 175.328 0.249 0.000 1.057 465 H CA 0.865 57.114 56.048 0.336 0.000 1.402 465 H CB -0.659 29.565 29.762 0.770 0.000 1.443 465 H HN 0.137 nan 8.280 nan 0.000 0.559 466 L N 2.797 124.142 121.223 0.203 0.000 2.456 466 L HA -0.168 4.172 4.340 -0.001 0.000 0.225 466 L C 1.678 178.422 176.870 -0.211 0.000 1.142 466 L CA 1.844 56.373 54.840 -0.519 0.000 0.796 466 L CB -0.925 40.383 42.059 -1.252 0.000 0.920 466 L HN 0.352 nan 8.230 nan 0.000 0.446 467 K N -1.895 118.422 120.400 -0.138 0.000 2.643 467 K HA -0.031 4.288 4.320 -0.001 0.000 0.193 467 K C 0.485 177.091 176.600 0.011 0.000 1.027 467 K CA 1.329 57.545 56.287 -0.118 0.000 1.033 467 K CB -0.381 31.986 32.500 -0.222 0.000 0.827 467 K HN 0.400 nan 8.250 nan 0.000 0.500 468 D N -0.067 120.375 120.400 0.070 0.000 2.525 468 D HA 0.124 4.763 4.640 -0.001 0.000 0.231 468 D C -0.610 175.749 176.300 0.099 0.000 1.216 468 D CA -0.080 53.978 54.000 0.096 0.000 0.813 468 D CB 0.959 41.832 40.800 0.123 0.000 1.108 468 D HN 0.329 nan 8.370 nan 0.000 0.524 469 A N 1.222 124.084 122.820 0.071 0.000 2.260 469 A HA 0.333 4.653 4.320 -0.001 0.000 0.314 469 A C 0.327 177.855 177.584 -0.093 0.000 1.257 469 A CA -0.368 51.686 52.037 0.028 0.000 0.871 469 A CB 0.586 19.636 19.000 0.082 0.000 1.166 469 A HN -0.042 nan 8.150 nan 0.000 0.522 470 Q N 1.600 121.337 119.800 -0.105 0.000 3.002 470 Q HA -0.132 4.207 4.340 -0.001 0.000 0.384 470 Q C 0.787 176.656 176.000 -0.217 0.000 1.084 470 Q CA -0.181 55.555 55.803 -0.112 0.000 1.189 470 Q CB 0.033 28.743 28.738 -0.046 0.000 1.072 470 Q HN 0.731 nan 8.270 nan 0.000 0.443 471 L N 4.046 125.232 121.223 -0.062 0.000 2.026 471 L HA -0.314 4.025 4.340 -0.001 0.000 0.231 471 L C 1.864 178.696 176.870 -0.064 0.000 1.095 471 L CA 2.333 57.149 54.840 -0.041 0.000 0.810 471 L CB -1.452 40.628 42.059 0.035 0.000 0.909 471 L HN 0.915 nan 8.230 nan 0.000 0.444 472 F N -1.022 118.941 119.950 0.022 0.000 2.167 472 F HA -0.259 4.267 4.527 -0.001 0.000 0.301 472 F C 2.210 178.024 175.800 0.024 0.000 1.066 472 F CA 1.550 59.563 58.000 0.020 0.000 1.285 472 F CB -1.083 37.931 39.000 0.024 0.000 1.032 472 F HN 0.133 nan 8.300 nan 0.000 0.495 473 I N 0.150 120.154 120.570 -0.943 0.000 2.206 473 I HA -0.220 3.949 4.170 -0.001 0.000 0.239 473 I C 2.665 178.636 176.117 -0.242 0.000 1.078 473 I CA 1.213 62.117 61.300 -0.658 0.000 1.367 473 I CB -0.656 36.929 38.000 -0.691 0.000 1.078 473 I HN 0.179 nan 8.210 nan 0.000 0.413 474 Q N 0.822 120.483 119.800 -0.232 0.000 2.118 474 Q HA -0.317 4.023 4.340 -0.001 0.000 0.211 474 Q C 2.166 178.102 176.000 -0.107 0.000 0.998 474 Q CA 1.999 57.695 55.803 -0.178 0.000 0.872 474 Q CB -0.215 28.431 28.738 -0.152 0.000 0.925 474 Q HN 0.440 nan 8.270 nan 0.000 0.414 475 K N 0.586 120.950 120.400 -0.060 0.000 1.977 475 K HA -0.180 4.139 4.320 -0.001 0.000 0.218 475 K C 2.116 178.703 176.600 -0.022 0.000 1.051 475 K CA 1.179 57.457 56.287 -0.016 0.000 0.953 475 K CB -0.171 32.348 32.500 0.032 0.000 0.727 475 K HN 0.036 nan 8.250 nan 0.000 0.445 476 K N 0.351 120.752 120.400 0.002 0.000 2.097 476 K HA -0.265 4.054 4.320 -0.001 0.000 0.214 476 K C 2.159 178.709 176.600 -0.084 0.000 1.052 476 K CA 1.789 58.071 56.287 -0.008 0.000 0.932 476 K CB -0.427 32.100 32.500 0.044 0.000 0.716 476 K HN 0.264 nan 8.250 nan 0.000 0.455 477 A N 0.816 123.576 122.820 -0.101 0.000 1.851 477 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 477 A C 2.413 179.859 177.584 -0.230 0.000 1.195 477 A CA 2.136 54.045 52.037 -0.214 0.000 0.622 477 A CB -0.857 18.075 19.000 -0.113 0.000 0.831 477 A HN 0.131 nan 8.150 nan 0.000 0.444 478 V N 0.844 120.735 119.914 -0.039 0.000 2.453 478 V HA -0.290 3.829 4.120 -0.001 0.000 0.252 478 V C 2.563 178.635 176.094 -0.038 0.000 1.068 478 V CA 2.506 64.825 62.300 0.032 0.000 1.070 478 V CB -0.827 31.009 31.823 0.020 0.000 0.664 478 V HN 0.769 nan 8.190 nan 0.000 0.461 479 K N 1.325 121.677 120.400 -0.079 0.000 2.147 479 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 479 K C 1.487 178.011 176.600 -0.126 0.000 1.049 479 K CA 2.134 58.374 56.287 -0.078 0.000 0.936 479 K CB -0.389 32.075 32.500 -0.061 0.000 0.722 479 K HN 0.628 nan 8.250 nan 0.000 0.446 480 N N -0.690 117.864 118.700 -0.242 0.000 2.245 480 N HA 0.117 4.857 4.740 -0.001 0.000 0.185 480 N C 1.428 176.753 175.510 -0.309 0.000 1.036 480 N CA 1.194 54.057 53.050 -0.311 0.000 0.857 480 N CB -0.368 37.834 38.487 -0.475 0.000 1.015 480 N HN 0.055 nan 8.380 nan 0.000 0.436 481 F N 1.267 121.023 119.950 -0.323 0.000 2.141 481 F HA -0.246 4.281 4.527 -0.001 0.000 0.300 481 F C 2.346 177.930 175.800 -0.359 0.000 1.079 481 F CA 0.797 58.445 58.000 -0.588 0.000 1.264 481 F CB -0.196 38.385 39.000 -0.700 0.000 1.011 481 F HN 0.035 nan 8.300 nan 0.000 0.487 482 S N -0.536 115.159 115.700 -0.007 0.000 2.406 482 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 482 S C 1.364 175.965 174.600 0.002 0.000 1.020 482 S CA 1.141 59.356 58.200 0.026 0.000 0.965 482 S CB -0.287 62.926 63.200 0.021 0.000 0.798 482 S HN 0.342 nan 8.310 nan 0.000 0.488 483 D N 1.285 121.661 120.400 -0.040 0.000 2.263 483 D HA -0.047 4.592 4.640 -0.001 0.000 0.208 483 D C 1.802 178.098 176.300 -0.007 0.000 0.971 483 D CA 0.477 54.456 54.000 -0.035 0.000 0.867 483 D CB -0.357 40.422 40.800 -0.036 0.000 0.929 483 D HN 0.245 nan 8.370 nan 0.000 0.492 484 V N -0.332 119.582 119.914 -0.000 0.000 2.256 484 V HA -0.082 4.038 4.120 -0.001 0.000 0.240 484 V C 0.962 177.165 176.094 0.182 0.000 1.036 484 V CA 1.046 63.392 62.300 0.076 0.000 1.008 484 V CB -0.199 31.661 31.823 0.061 0.000 0.648 484 V HN 0.354 nan 8.190 nan 0.000 0.453 485 H N -0.548 118.573 119.070 0.085 0.000 3.128 485 H HA 0.226 4.781 4.556 -0.001 0.000 0.336 485 H C -2.417 172.970 175.328 0.098 0.000 1.026 485 H CA -1.528 54.593 56.048 0.122 0.000 1.376 485 H CB 2.247 32.140 29.762 0.219 0.000 1.882 485 H HN -0.072 nan 8.280 nan 0.000 0.479 486 P HA -0.297 nan 4.420 nan 0.000 0.225 486 P C 1.281 178.724 177.300 0.238 0.000 1.154 486 P CA 1.929 65.064 63.100 0.059 0.000 0.933 486 P CB 0.335 31.991 31.700 -0.073 0.000 0.790 487 E N -2.091 118.412 120.200 0.506 0.000 2.152 487 E HA -0.210 4.140 4.350 -0.001 0.000 0.192 487 E C 2.073 178.807 176.600 0.223 0.000 0.983 487 E CA 0.419 57.028 56.400 0.348 0.000 0.818 487 E CB -0.436 29.488 29.700 0.373 0.000 0.758 487 E HN 0.069 nan 8.360 nan 0.000 0.467 488 Y N 1.002 121.258 120.300 -0.073 0.000 2.014 488 Y HA -0.199 4.351 4.550 -0.001 0.000 0.272 488 Y C 2.300 178.069 175.900 -0.218 0.000 1.164 488 Y CA 2.158 59.962 58.100 -0.494 0.000 1.114 488 Y CB -0.998 37.055 38.460 -0.679 0.000 0.961 488 Y HN 0.108 nan 8.280 nan 0.000 0.489 489 G N -1.681 107.220 108.800 0.168 0.000 2.422 489 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.218 489 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.218 489 G C 1.952 176.893 174.900 0.069 0.000 1.140 489 G CA 1.042 46.198 45.100 0.094 0.000 0.775 489 G HN 0.494 nan 8.290 nan 0.000 0.545 490 S N 0.803 116.558 115.700 0.091 0.000 2.378 490 S HA -0.196 4.274 4.470 -0.001 0.000 0.221 490 S C 2.526 177.160 174.600 0.056 0.000 1.037 490 S CA 1.759 60.003 58.200 0.074 0.000 1.069 490 S CB -0.320 62.938 63.200 0.098 0.000 1.006 490 S HN 0.482 nan 8.310 nan 0.000 0.423 491 R N 0.496 121.035 120.500 0.064 0.000 2.094 491 R HA -0.106 4.233 4.340 -0.001 0.000 0.239 491 R C 2.348 178.659 176.300 0.019 0.000 1.137 491 R CA 1.749 57.874 56.100 0.042 0.000 0.943 491 R CB -0.844 29.483 30.300 0.044 0.000 0.850 491 R HN 0.405 nan 8.270 nan 0.000 0.433 492 I N 1.415 121.980 120.570 -0.008 0.000 2.044 492 I HA -0.350 3.820 4.170 -0.001 0.000 0.234 492 I C 2.599 178.694 176.117 -0.037 0.000 1.031 492 I CA 1.731 62.990 61.300 -0.069 0.000 1.305 492 I CB -1.356 36.559 38.000 -0.142 0.000 1.026 492 I HN 0.202 nan 8.210 nan 0.000 0.392 493 Q N 0.998 120.787 119.800 -0.019 0.000 2.197 493 Q HA -0.216 4.123 4.340 -0.001 0.000 0.211 493 Q C 2.082 178.093 176.000 0.018 0.000 0.993 493 Q CA 2.578 58.378 55.803 -0.005 0.000 0.883 493 Q CB -0.469 28.275 28.738 0.009 0.000 0.916 493 Q HN 0.519 nan 8.270 nan 0.000 0.418 494 A N -0.221 122.616 122.820 0.028 0.000 1.877 494 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 494 A C 2.145 179.767 177.584 0.063 0.000 1.186 494 A CA 1.438 53.499 52.037 0.039 0.000 0.620 494 A CB -0.767 18.255 19.000 0.036 0.000 0.822 494 A HN 0.439 nan 8.150 nan 0.000 0.443 495 L N -0.723 120.551 121.223 0.085 0.000 1.961 495 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 495 L C 2.468 179.515 176.870 0.294 0.000 1.072 495 L CA 0.880 55.836 54.840 0.194 0.000 0.749 495 L CB -0.540 41.644 42.059 0.208 0.000 0.889 495 L HN 0.276 nan 8.230 nan 0.000 0.432 496 L N 0.023 121.326 121.223 0.132 0.000 2.113 496 L HA -0.357 3.982 4.340 -0.001 0.000 0.221 496 L C 2.378 179.343 176.870 0.159 0.000 1.084 496 L CA 2.046 56.931 54.840 0.076 0.000 0.787 496 L CB -1.502 40.524 42.059 -0.055 0.000 0.893 496 L HN 0.417 nan 8.230 nan 0.000 0.440 497 D N -0.420 120.045 120.400 0.107 0.000 2.123 497 D HA -0.194 4.446 4.640 -0.001 0.000 0.196 497 D C 2.170 178.520 176.300 0.082 0.000 0.992 497 D CA 1.215 55.261 54.000 0.077 0.000 0.833 497 D CB -0.066 40.763 40.800 0.047 0.000 0.954 497 D HN 0.419 nan 8.370 nan 0.000 0.455 498 K N -0.154 120.297 120.400 0.084 0.000 2.025 498 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 498 K C 2.243 178.844 176.600 0.002 0.000 1.049 498 K CA 0.839 57.124 56.287 -0.004 0.000 0.933 498 K CB -0.392 32.048 32.500 -0.100 0.000 0.714 498 K HN 0.238 nan 8.250 nan 0.000 0.438 499 Y N 1.557 121.856 120.300 -0.000 0.000 2.465 499 Y HA -0.123 4.426 4.550 -0.001 0.000 0.289 499 Y C 1.463 177.366 175.900 0.005 0.000 1.150 499 Y CA 0.564 58.666 58.100 0.005 0.000 1.293 499 Y CB -0.203 38.260 38.460 0.006 0.000 0.977 499 Y HN 0.119 nan 8.280 nan 0.000 0.556 500 N N 1.304 120.095 118.700 0.151 0.000 2.362 500 N HA -0.043 4.697 4.740 -0.001 0.000 0.204 500 N C 0.211 175.753 175.510 0.055 0.000 1.166 500 N CA 0.611 53.713 53.050 0.087 0.000 0.831 500 N CB -0.256 38.270 38.487 0.065 0.000 1.008 500 N HN 0.439 nan 8.380 nan 0.000 0.472 501 E N 0.000 120.226 120.200 0.043 0.000 2.725 501 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 501 E CA 0.000 56.411 56.400 0.019 0.000 0.976 501 E CB 0.000 29.702 29.700 0.003 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440