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 1th3_1_D DATA FIRST_RESID 3 DATA SEQUENCE NRDPASDQMK HWKEQRAAQK PDVLTTGGGN PVGDKLNSLT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITR YSKAKVFEHI DATA SEQUENCE GKRTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDALLFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMD GYGSHTFKLV NADGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE AHEDPDYGLR DLFNAIATGN YPSWTLYIQV MTFSEAEIFP FNPFDLTKVW DATA SEQUENCE PHGDYPLIPV GKLVLNRNPV NYFAEVEQLA FDPSNMPPGI EPSPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLQI PVNCPYRARV ANYQRDGPMC MMDNQGGAPN DATA SEQUENCE YYPNSFSAPE HQPSALEHRT HFSGDVQRFN SANDDNVTQV RTFYLKVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQLF IQKKAVKNFS DVHPEYGSRI QALLDKYNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.534 175.510 0.039 0.000 1.280 3 N CA 0.000 53.077 53.050 0.045 0.000 0.885 3 N CB 0.000 38.526 38.487 0.064 0.000 1.341 4 R N 0.682 121.205 120.500 0.039 0.000 3.006 4 R HA 0.419 4.809 4.340 0.083 0.000 0.235 4 R C -0.639 175.685 176.300 0.041 0.000 1.362 4 R CA -0.794 55.324 56.100 0.030 0.000 1.067 4 R CB 0.408 30.717 30.300 0.015 0.000 1.396 4 R HN 0.570 nan 8.270 nan 0.000 0.504 5 D N 0.622 121.045 120.400 0.038 0.000 2.362 5 D HA -0.013 4.677 4.640 0.083 0.000 0.238 5 D C -1.868 174.474 176.300 0.071 0.000 1.212 5 D CA -1.248 52.787 54.000 0.059 0.000 0.902 5 D CB 0.366 41.200 40.800 0.057 0.000 1.180 5 D HN 0.105 nan 8.370 nan 0.000 0.445 6 P HA -0.102 nan 4.420 nan 0.000 0.216 6 P C 1.374 178.806 177.300 0.221 0.000 1.153 6 P CA 2.153 65.363 63.100 0.184 0.000 0.848 6 P CB -0.095 31.738 31.700 0.223 0.000 0.787 7 A N 0.543 123.545 122.820 0.303 0.000 1.883 7 A HA -0.230 4.140 4.320 0.083 0.000 0.217 7 A C 2.399 179.976 177.584 -0.011 0.000 1.186 7 A CA 2.805 54.961 52.037 0.198 0.000 0.624 7 A CB -1.766 17.319 19.000 0.143 0.000 0.822 7 A HN 0.362 nan 8.150 nan 0.000 0.444 8 S N -0.710 114.987 115.700 -0.005 0.000 2.447 8 S HA -0.085 4.434 4.470 0.083 0.000 0.233 8 S C 0.770 175.326 174.600 -0.073 0.000 1.006 8 S CA 1.153 59.328 58.200 -0.042 0.000 0.957 8 S CB -0.269 62.919 63.200 -0.020 0.000 0.773 8 S HN 0.472 nan 8.310 nan 0.000 0.507 9 D N 1.312 121.637 120.400 -0.125 0.000 2.434 9 D HA 0.100 4.789 4.640 0.083 0.000 0.232 9 D C 1.631 177.744 176.300 -0.311 0.000 1.166 9 D CA -0.019 53.811 54.000 -0.282 0.000 0.830 9 D CB -0.038 40.437 40.800 -0.540 0.000 0.960 9 D HN 0.382 nan 8.370 nan 0.000 0.497 10 Q N 0.443 120.178 119.800 -0.109 0.000 2.014 10 Q HA -0.191 4.199 4.340 0.083 0.000 0.207 10 Q C 1.850 177.899 176.000 0.083 0.000 0.993 10 Q CA 1.413 57.219 55.803 0.006 0.000 0.850 10 Q CB -0.003 28.710 28.738 -0.041 0.000 0.916 10 Q HN 0.363 nan 8.270 nan 0.000 0.417 11 M N 0.114 119.738 119.600 0.041 0.000 2.077 11 M HA -0.156 4.374 4.480 0.083 0.000 0.261 11 M C 2.381 178.803 176.300 0.202 0.000 1.070 11 M CA 1.615 56.981 55.300 0.109 0.000 1.125 11 M CB -0.476 32.136 32.600 0.020 0.000 1.339 11 M HN 0.125 nan 8.290 nan 0.000 0.409 12 K N 0.390 120.854 120.400 0.106 0.000 2.030 12 K HA -0.273 4.097 4.320 0.083 0.000 0.222 12 K C 1.643 178.403 176.600 0.267 0.000 1.056 12 K CA 2.292 58.664 56.287 0.143 0.000 0.957 12 K CB -0.420 32.122 32.500 0.070 0.000 0.727 12 K HN 0.514 nan 8.250 nan 0.000 0.452 13 H N -2.291 116.873 119.070 0.157 0.000 2.422 13 H HA -0.179 4.426 4.556 0.083 0.000 0.298 13 H C 1.858 177.284 175.328 0.165 0.000 1.098 13 H CA 1.025 57.159 56.048 0.143 0.000 1.315 13 H CB -0.113 29.739 29.762 0.150 0.000 1.382 13 H HN 0.500 nan 8.280 nan 0.000 0.523 14 W N 2.526 123.933 121.300 0.179 0.000 2.381 14 W HA -0.147 4.563 4.660 0.083 0.000 0.301 14 W C 2.568 179.137 176.519 0.083 0.000 1.205 14 W CA 1.344 58.759 57.345 0.116 0.000 1.285 14 W CB 0.099 29.613 29.460 0.089 0.000 1.133 14 W HN -0.064 nan 8.180 nan 0.000 0.521 15 K N 0.532 121.153 120.400 0.367 0.000 2.148 15 K HA -0.183 4.186 4.320 0.083 0.000 0.204 15 K C 1.637 178.242 176.600 0.008 0.000 1.050 15 K CA 1.815 58.222 56.287 0.199 0.000 0.942 15 K CB -0.231 32.431 32.500 0.270 0.000 0.724 15 K HN 0.270 nan 8.250 nan 0.000 0.446 16 E N 0.525 120.749 120.200 0.040 0.000 2.028 16 E HA -0.176 4.224 4.350 0.083 0.000 0.190 16 E C 2.261 178.818 176.600 -0.072 0.000 0.984 16 E CA 0.958 57.359 56.400 0.002 0.000 0.800 16 E CB -0.051 29.674 29.700 0.042 0.000 0.758 16 E HN 0.374 nan 8.360 nan 0.000 0.448 17 Q N 0.630 120.366 119.800 -0.107 0.000 2.096 17 Q HA -0.218 4.171 4.340 0.083 0.000 0.204 17 Q C 2.279 178.135 176.000 -0.240 0.000 0.982 17 Q CA 1.435 57.143 55.803 -0.158 0.000 0.850 17 Q CB -0.205 28.433 28.738 -0.167 0.000 0.901 17 Q HN 0.054 nan 8.270 nan 0.000 0.422 18 R N 0.627 120.891 120.500 -0.393 0.000 2.133 18 R HA -0.207 4.182 4.340 0.083 0.000 0.247 18 R C 0.742 176.911 176.300 -0.219 0.000 1.151 18 R CA 1.572 57.402 56.100 -0.451 0.000 0.971 18 R CB -0.290 29.659 30.300 -0.585 0.000 0.866 18 R HN 0.254 nan 8.270 nan 0.000 0.447 19 A N -1.911 120.821 122.820 -0.146 0.000 5.654 19 A HA -0.131 4.239 4.320 0.083 0.000 0.254 19 A C 0.988 178.540 177.584 -0.054 0.000 2.251 19 A CA 0.622 52.609 52.037 -0.083 0.000 0.710 19 A CB -2.114 16.838 19.000 -0.080 0.000 1.019 19 A HN 0.966 nan 8.150 nan 0.000 0.342 20 A N -0.603 122.193 122.820 -0.040 0.000 2.379 20 A HA 0.456 4.825 4.320 0.083 0.000 0.236 20 A C 0.887 178.458 177.584 -0.022 0.000 1.272 20 A CA 1.083 53.106 52.037 -0.022 0.000 0.886 20 A CB -0.357 18.633 19.000 -0.017 0.000 0.962 20 A HN 0.664 nan 8.150 nan 0.000 0.504 21 Q N 0.315 120.094 119.800 -0.036 0.000 2.793 21 Q HA 0.088 4.478 4.340 0.083 0.000 0.220 21 Q C -0.269 175.726 176.000 -0.009 0.000 1.123 21 Q CA 0.315 56.101 55.803 -0.028 0.000 1.073 21 Q CB 0.331 29.041 28.738 -0.047 0.000 1.315 21 Q HN 0.092 nan 8.270 nan 0.000 0.619 22 K N 1.284 121.684 120.400 0.000 0.000 2.164 22 K HA 0.381 4.751 4.320 0.083 0.000 0.258 22 K C -2.389 174.229 176.600 0.029 0.000 0.951 22 K CA -1.973 54.323 56.287 0.015 0.000 0.844 22 K CB 1.063 33.570 32.500 0.012 0.000 1.099 22 K HN 0.352 nan 8.250 nan 0.000 0.435 23 P HA 0.009 nan 4.420 nan 0.000 0.261 23 P C -0.573 176.760 177.300 0.055 0.000 1.203 23 P CA 0.062 63.202 63.100 0.067 0.000 0.767 23 P CB 0.263 32.002 31.700 0.066 0.000 0.785 24 D N 1.451 121.890 120.400 0.065 0.000 2.515 24 D HA -0.060 4.630 4.640 0.083 0.000 0.230 24 D C 0.287 176.610 176.300 0.039 0.000 1.181 24 D CA 0.344 54.374 54.000 0.050 0.000 0.875 24 D CB 0.566 41.403 40.800 0.061 0.000 1.213 24 D HN 0.033 nan 8.370 nan 0.000 0.478 25 V N 2.714 122.645 119.914 0.028 0.000 2.508 25 V HA 0.017 4.187 4.120 0.083 0.000 0.281 25 V C 0.863 176.968 176.094 0.018 0.000 1.041 25 V CA -0.440 61.872 62.300 0.021 0.000 1.016 25 V CB 0.948 32.780 31.823 0.015 0.000 0.984 25 V HN 0.338 nan 8.190 nan 0.000 0.478 26 L N 6.478 127.709 121.223 0.015 0.000 2.500 26 L HA 0.263 4.653 4.340 0.083 0.000 0.272 26 L C 0.727 177.599 176.870 0.003 0.000 1.149 26 L CA 0.261 55.105 54.840 0.007 0.000 0.897 26 L CB 0.725 42.786 42.059 0.004 0.000 1.178 26 L HN 0.993 nan 8.230 nan 0.000 0.473 27 T N -0.036 114.517 114.554 -0.002 0.000 2.940 27 T HA 0.563 4.963 4.350 0.083 0.000 0.288 27 T C 0.259 174.952 174.700 -0.012 0.000 1.045 27 T CA -0.323 61.775 62.100 -0.003 0.000 1.018 27 T CB 1.689 70.557 68.868 -0.001 0.000 1.151 27 T HN 0.601 nan 8.240 nan 0.000 0.529 28 T N -1.593 112.956 114.554 -0.008 0.000 2.729 28 T HA 0.445 4.845 4.350 0.083 0.000 0.298 28 T C 1.815 176.503 174.700 -0.019 0.000 1.013 28 T CA -0.082 62.010 62.100 -0.012 0.000 0.957 28 T CB -0.091 68.777 68.868 -0.000 0.000 1.130 28 T HN 0.915 nan 8.240 nan 0.000 0.526 29 G N -0.590 108.197 108.800 -0.021 0.000 2.448 29 G HA2 0.097 4.107 3.960 0.083 0.000 0.219 29 G HA3 0.097 4.107 3.960 0.083 0.000 0.219 29 G C 1.417 176.315 174.900 -0.003 0.000 1.127 29 G CA 0.375 45.463 45.100 -0.020 0.000 0.766 29 G HN 1.014 nan 8.290 nan 0.000 0.552 30 G N -0.515 108.286 108.800 0.002 0.000 2.920 30 G HA2 0.360 4.370 3.960 0.083 0.000 0.208 30 G HA3 0.360 4.370 3.960 0.083 0.000 0.208 30 G C 1.215 176.117 174.900 0.004 0.000 1.159 30 G CA 0.484 45.587 45.100 0.006 0.000 0.784 30 G HN 1.387 nan 8.290 nan 0.000 0.535 31 G N -0.497 108.303 108.800 0.001 0.000 2.132 31 G HA2 -0.242 3.767 3.960 0.083 0.000 0.234 31 G HA3 -0.242 3.767 3.960 0.083 0.000 0.234 31 G C -0.019 174.884 174.900 0.004 0.000 0.989 31 G CA -0.068 45.033 45.100 0.002 0.000 0.676 31 G HN 0.608 nan 8.290 nan 0.000 0.522 32 N N 1.707 120.409 118.700 0.005 0.000 2.455 32 N HA 0.494 5.284 4.740 0.083 0.000 0.280 32 N C -2.775 172.739 175.510 0.006 0.000 1.055 32 N CA -1.682 51.372 53.050 0.007 0.000 0.961 32 N CB 1.511 40.004 38.487 0.009 0.000 1.121 32 N HN 0.059 nan 8.380 nan 0.000 0.476 33 P HA -0.005 nan 4.420 nan 0.000 0.271 33 P C -0.477 176.829 177.300 0.009 0.000 1.216 33 P CA -0.386 62.719 63.100 0.008 0.000 0.776 33 P CB 0.669 32.374 31.700 0.008 0.000 0.881 34 V N 0.200 120.119 119.914 0.009 0.000 2.539 34 V HA 0.664 4.834 4.120 0.083 0.000 0.292 34 V C 1.267 177.367 176.094 0.010 0.000 1.045 34 V CA 0.071 62.378 62.300 0.011 0.000 0.945 34 V CB 0.953 32.782 31.823 0.010 0.000 0.993 34 V HN 0.664 nan 8.190 nan 0.000 0.464 35 G N 1.931 110.738 108.800 0.011 0.000 2.662 35 G HA2 0.194 4.204 3.960 0.083 0.000 0.212 35 G HA3 0.194 4.204 3.960 0.083 0.000 0.212 35 G C 0.199 175.104 174.900 0.008 0.000 1.141 35 G CA 0.882 45.987 45.100 0.009 0.000 0.797 35 G HN 0.971 nan 8.290 nan 0.000 0.531 36 D N -0.974 119.432 120.400 0.009 0.000 2.484 36 D HA -0.004 4.685 4.640 0.083 0.000 0.223 36 D C -0.022 176.285 176.300 0.011 0.000 1.350 36 D CA -0.497 53.507 54.000 0.007 0.000 0.940 36 D CB -0.148 40.654 40.800 0.004 0.000 1.525 36 D HN -0.039 nan 8.370 nan 0.000 0.504 37 K N 2.988 123.395 120.400 0.010 0.000 2.790 37 K HA 0.203 4.573 4.320 0.083 0.000 0.229 37 K C 0.578 177.185 176.600 0.011 0.000 1.040 37 K CA 0.049 56.346 56.287 0.016 0.000 1.211 37 K CB 0.120 32.625 32.500 0.008 0.000 1.002 37 K HN 0.504 nan 8.250 nan 0.000 0.479 38 L N -0.540 120.687 121.223 0.006 0.000 2.878 38 L HA 0.210 4.600 4.340 0.083 0.000 0.253 38 L C -0.186 176.680 176.870 -0.007 0.000 1.135 38 L CA -0.136 54.703 54.840 -0.002 0.000 0.943 38 L CB 0.452 42.507 42.059 -0.006 0.000 1.307 38 L HN 0.044 nan 8.230 nan 0.000 0.545 39 N N -0.347 118.349 118.700 -0.007 0.000 2.310 39 N HA 0.309 5.099 4.740 0.083 0.000 0.292 39 N C -0.961 174.533 175.510 -0.027 0.000 1.049 39 N CA -0.189 52.848 53.050 -0.021 0.000 0.849 39 N CB 2.370 40.845 38.487 -0.020 0.000 1.532 39 N HN -0.194 nan 8.380 nan 0.000 0.479 40 S N 0.957 116.621 115.700 -0.061 0.000 2.603 40 S HA 0.268 4.788 4.470 0.083 0.000 0.268 40 S C 0.220 174.778 174.600 -0.071 0.000 1.317 40 S CA -0.563 57.582 58.200 -0.092 0.000 1.012 40 S CB 0.823 63.901 63.200 -0.203 0.000 0.926 40 S HN 0.396 nan 8.310 nan 0.000 0.539 41 L N 3.507 124.692 121.223 -0.063 0.000 2.315 41 L HA 0.405 4.795 4.340 0.083 0.000 0.283 41 L C 0.191 177.026 176.870 -0.058 0.000 1.089 41 L CA 0.591 55.406 54.840 -0.041 0.000 0.833 41 L CB -0.205 41.843 42.059 -0.018 0.000 1.170 41 L HN 0.838 nan 8.230 nan 0.000 0.442 42 T N 1.301 115.827 114.554 -0.047 0.000 2.896 42 T HA 0.414 4.813 4.350 0.083 0.000 0.297 42 T C -0.510 174.171 174.700 -0.032 0.000 1.108 42 T CA -0.753 61.318 62.100 -0.048 0.000 1.004 42 T CB 1.505 70.340 68.868 -0.056 0.000 1.159 42 T HN 0.390 nan 8.240 nan 0.000 0.499 43 V N 2.018 121.915 119.914 -0.028 0.000 2.267 43 V HA 0.635 4.804 4.120 0.083 0.000 0.254 43 V C 0.529 176.611 176.094 -0.020 0.000 1.144 43 V CA 1.319 63.607 62.300 -0.020 0.000 0.992 43 V CB -0.836 30.977 31.823 -0.017 0.000 1.199 43 V HN 1.745 nan 8.190 nan 0.000 0.493 44 G N 6.669 115.457 108.800 -0.019 0.000 2.587 44 G HA2 -0.060 3.949 3.960 0.083 0.000 0.686 44 G HA3 -0.060 3.949 3.960 0.083 0.000 0.686 44 G C -1.996 172.891 174.900 -0.022 0.000 1.236 44 G CA -0.207 44.883 45.100 -0.018 0.000 0.820 44 G HN 0.483 nan 8.290 nan 0.000 0.645 45 P HA 0.051 nan 4.420 nan 0.000 0.237 45 P C 0.716 178.001 177.300 -0.025 0.000 1.178 45 P CA 0.781 63.868 63.100 -0.022 0.000 0.766 45 P CB 0.174 31.864 31.700 -0.017 0.000 0.876 46 R N -0.450 120.036 120.500 -0.024 0.000 2.579 46 R HA 0.393 4.783 4.340 0.083 0.000 0.386 46 R C 0.523 176.807 176.300 -0.026 0.000 1.065 46 R CA -0.284 55.801 56.100 -0.025 0.000 1.143 46 R CB 1.156 31.444 30.300 -0.020 0.000 1.357 46 R HN 0.083 nan 8.270 nan 0.000 0.644 47 G N 1.160 109.942 108.800 -0.030 0.000 2.820 47 G HA2 0.586 4.596 3.960 0.083 0.000 0.291 47 G HA3 0.586 4.596 3.960 0.083 0.000 0.291 47 G C -2.601 172.275 174.900 -0.039 0.000 1.323 47 G CA -1.364 43.719 45.100 -0.030 0.000 1.055 47 G HN -0.149 nan 8.290 nan 0.000 0.520 48 P HA 0.237 nan 4.420 nan 0.000 0.271 48 P C -0.474 176.791 177.300 -0.059 0.000 1.233 48 P CA -0.509 62.565 63.100 -0.043 0.000 0.789 48 P CB 0.599 32.281 31.700 -0.030 0.000 0.951 49 L N 1.747 122.924 121.223 -0.077 0.000 2.326 49 L HA 0.293 4.683 4.340 0.083 0.000 0.278 49 L C -0.816 176.015 176.870 -0.066 0.000 1.092 49 L CA 0.047 54.820 54.840 -0.111 0.000 0.810 49 L CB 0.016 41.967 42.059 -0.180 0.000 1.153 49 L HN 0.165 nan 8.230 nan 0.000 0.439 50 L N 5.533 126.724 121.223 -0.054 0.000 2.309 50 L HA 0.312 4.702 4.340 0.083 0.000 0.282 50 L C 1.198 178.075 176.870 0.011 0.000 1.036 50 L CA -0.864 53.966 54.840 -0.017 0.000 0.806 50 L CB 1.595 43.648 42.059 -0.011 0.000 1.220 50 L HN 0.468 nan 8.230 nan 0.000 0.429 51 V N 1.830 121.759 119.914 0.026 0.000 2.453 51 V HA -0.309 3.861 4.120 0.083 0.000 0.252 51 V C 2.311 178.437 176.094 0.054 0.000 1.068 51 V CA 1.920 64.249 62.300 0.050 0.000 1.070 51 V CB -0.553 31.292 31.823 0.037 0.000 0.664 51 V HN 0.933 nan 8.190 nan 0.000 0.461 52 Q N -0.301 119.520 119.800 0.035 0.000 2.443 52 Q HA -0.196 4.193 4.340 0.083 0.000 0.213 52 Q C 0.853 176.880 176.000 0.046 0.000 0.982 52 Q CA 0.902 56.725 55.803 0.033 0.000 0.894 52 Q CB -0.061 28.689 28.738 0.019 0.000 0.947 52 Q HN 0.586 nan 8.270 nan 0.000 0.480 53 D N 0.190 120.628 120.400 0.063 0.000 2.483 53 D HA 0.001 4.691 4.640 0.083 0.000 0.220 53 D C 0.896 177.281 176.300 0.141 0.000 1.173 53 D CA -0.119 53.934 54.000 0.089 0.000 0.964 53 D CB 1.057 41.904 40.800 0.078 0.000 1.046 53 D HN 0.145 nan 8.370 nan 0.000 0.517 54 V N 1.684 121.654 119.914 0.093 0.000 3.461 54 V HA -0.021 4.149 4.120 0.083 0.000 0.267 54 V C 1.896 178.031 176.094 0.069 0.000 1.186 54 V CA 0.202 62.548 62.300 0.077 0.000 1.154 54 V CB -0.067 31.785 31.823 0.047 0.000 0.802 54 V HN 0.267 nan 8.190 nan 0.000 0.474 55 V N 0.104 120.070 119.914 0.088 0.000 2.379 55 V HA -0.106 4.064 4.120 0.083 0.000 0.245 55 V C 2.186 178.338 176.094 0.097 0.000 1.044 55 V CA 2.423 64.766 62.300 0.071 0.000 1.036 55 V CB -0.452 31.412 31.823 0.067 0.000 0.664 55 V HN 0.633 nan 8.190 nan 0.000 0.453 56 F N 1.620 121.570 119.950 -0.001 0.000 2.031 56 F HA -0.222 4.355 4.527 0.083 0.000 0.295 56 F C 2.491 178.298 175.800 0.012 0.000 1.133 56 F CA 2.586 60.585 58.000 -0.002 0.000 1.188 56 F CB -1.014 37.984 39.000 -0.003 0.000 0.974 56 F HN 0.155 nan 8.300 nan 0.000 0.473 57 T N -0.178 114.286 114.554 -0.151 0.000 2.720 57 T HA -0.266 4.133 4.350 0.083 0.000 0.268 57 T C 1.508 176.105 174.700 -0.171 0.000 1.037 57 T CA 1.742 63.684 62.100 -0.264 0.000 1.144 57 T CB -0.738 68.116 68.868 -0.023 0.000 0.864 57 T HN 0.469 nan 8.240 nan 0.000 0.444 58 D N 0.982 121.341 120.400 -0.068 0.000 2.116 58 D HA -0.179 4.511 4.640 0.083 0.000 0.193 58 D C 2.128 178.401 176.300 -0.045 0.000 0.998 58 D CA 1.735 55.715 54.000 -0.033 0.000 0.836 58 D CB -0.149 40.646 40.800 -0.008 0.000 0.951 58 D HN 0.618 nan 8.370 nan 0.000 0.449 59 E N -1.312 118.835 120.200 -0.089 0.000 2.028 59 E HA -0.187 4.212 4.350 0.083 0.000 0.190 59 E C 2.028 178.567 176.600 -0.101 0.000 0.984 59 E CA 0.786 57.137 56.400 -0.082 0.000 0.800 59 E CB -0.223 29.425 29.700 -0.086 0.000 0.758 59 E HN 0.176 nan 8.360 nan 0.000 0.448 60 M N 1.302 120.712 119.600 -0.316 0.000 2.082 60 M HA -0.148 4.382 4.480 0.083 0.000 0.258 60 M C 2.180 178.423 176.300 -0.095 0.000 1.071 60 M CA 2.256 57.357 55.300 -0.332 0.000 1.103 60 M CB -0.880 31.174 32.600 -0.909 0.000 1.307 60 M HN 0.246 nan 8.290 nan 0.000 0.409 61 A N -1.480 121.262 122.820 -0.131 0.000 2.032 61 A HA -0.257 4.112 4.320 0.083 0.000 0.221 61 A C 2.305 179.881 177.584 -0.014 0.000 1.165 61 A CA 2.120 54.123 52.037 -0.058 0.000 0.645 61 A CB -1.263 17.703 19.000 -0.055 0.000 0.807 61 A HN 0.779 nan 8.150 nan 0.000 0.453 62 H N -2.035 117.014 119.070 -0.034 0.000 2.372 62 H HA -0.080 4.526 4.556 0.083 0.000 0.301 62 H C 1.889 177.224 175.328 0.011 0.000 1.065 62 H CA 1.683 57.719 56.048 -0.019 0.000 1.364 62 H CB -0.338 29.413 29.762 -0.019 0.000 1.406 62 H HN 0.496 nan 8.280 nan 0.000 0.521 63 F N 2.441 122.411 119.950 0.034 0.000 2.091 63 F HA -0.225 4.352 4.527 0.083 0.000 0.299 63 F C 1.893 177.653 175.800 -0.066 0.000 1.103 63 F CA 1.878 59.870 58.000 -0.014 0.000 1.228 63 F CB -0.452 38.526 39.000 -0.037 0.000 0.984 63 F HN 0.078 nan 8.300 nan 0.000 0.477 64 D N 0.120 120.452 120.400 -0.112 0.000 2.311 64 D HA -0.149 4.540 4.640 0.083 0.000 0.212 64 D C 1.753 177.908 176.300 -0.243 0.000 0.972 64 D CA 1.131 54.999 54.000 -0.219 0.000 0.887 64 D CB -0.282 40.471 40.800 -0.079 0.000 0.915 64 D HN 0.429 nan 8.370 nan 0.000 0.497 65 R N -0.098 120.254 120.500 -0.247 0.000 2.509 65 R HA 0.190 4.580 4.340 0.083 0.000 0.300 65 R C 1.445 177.574 176.300 -0.284 0.000 0.985 65 R CA -0.149 55.800 56.100 -0.252 0.000 1.092 65 R CB 0.547 30.688 30.300 -0.264 0.000 1.237 65 R HN 0.123 nan 8.270 nan 0.000 0.546 66 E N 0.936 120.957 120.200 -0.298 0.000 2.077 66 E HA -0.086 4.313 4.350 0.083 0.000 0.193 66 E C 0.243 176.709 176.600 -0.223 0.000 0.989 66 E CA 0.970 57.207 56.400 -0.273 0.000 0.800 66 E CB 0.275 29.823 29.700 -0.253 0.000 0.746 66 E HN 0.109 nan 8.360 nan 0.000 0.452 67 R N 1.263 121.660 120.500 -0.172 0.000 2.390 67 R HA 0.289 4.679 4.340 0.083 0.000 0.291 67 R C 0.439 176.733 176.300 -0.009 0.000 1.070 67 R CA -0.088 55.975 56.100 -0.061 0.000 1.014 67 R CB 0.554 30.810 30.300 -0.074 0.000 1.007 67 R HN 0.203 nan 8.270 nan 0.000 0.466 68 I N -0.733 119.883 120.570 0.078 0.000 2.910 68 I HA 0.580 4.800 4.170 0.083 0.000 0.310 68 I C -2.269 173.857 176.117 0.015 0.000 1.043 68 I CA -3.029 58.298 61.300 0.044 0.000 1.053 68 I CB 1.791 39.850 38.000 0.099 0.000 1.242 68 I HN 0.251 nan 8.210 nan 0.000 0.452 69 P HA 0.089 nan 4.420 nan 0.000 0.268 69 P C -0.800 176.501 177.300 0.001 0.000 1.204 69 P CA -0.094 62.995 63.100 -0.018 0.000 0.768 69 P CB 0.455 32.130 31.700 -0.043 0.000 0.842 70 E N 3.215 123.431 120.200 0.027 0.000 2.371 70 E HA 0.133 4.532 4.350 0.083 0.000 0.257 70 E C -0.546 176.074 176.600 0.033 0.000 1.134 70 E CA -0.738 55.684 56.400 0.038 0.000 0.919 70 E CB 0.654 30.383 29.700 0.049 0.000 1.025 70 E HN 0.286 nan 8.360 nan 0.000 0.438 71 R N 1.096 121.622 120.500 0.043 0.000 2.522 71 R HA -0.018 4.372 4.340 0.083 0.000 0.284 71 R C 1.126 177.454 176.300 0.047 0.000 1.032 71 R CA 0.070 56.199 56.100 0.048 0.000 1.049 71 R CB 0.748 31.098 30.300 0.083 0.000 0.956 71 R HN 0.557 nan 8.270 nan 0.000 0.422 72 V N 4.162 124.097 119.914 0.034 0.000 2.546 72 V HA -0.137 4.033 4.120 0.083 0.000 0.254 72 V C 0.572 176.683 176.094 0.028 0.000 1.076 72 V CA 1.866 64.182 62.300 0.026 0.000 1.087 72 V CB 0.054 31.890 31.823 0.021 0.000 0.674 72 V HN 0.544 nan 8.190 nan 0.000 0.470 73 V N -4.403 115.556 119.914 0.075 0.000 3.114 73 V HA 0.577 4.747 4.120 0.083 0.000 0.308 73 V C 0.107 176.310 176.094 0.182 0.000 1.168 73 V CA -0.647 61.700 62.300 0.077 0.000 1.015 73 V CB 1.486 33.408 31.823 0.166 0.000 1.050 73 V HN 0.448 nan 8.190 nan 0.000 0.433 74 H N 0.540 119.661 119.070 0.085 0.000 2.791 74 H HA -0.220 4.386 4.556 0.082 0.000 0.302 74 H C 1.474 176.849 175.328 0.078 0.000 1.198 74 H CA 0.875 56.979 56.048 0.093 0.000 1.145 74 H CB -1.208 28.617 29.762 0.104 0.000 1.385 74 H HN 1.246 nan 8.280 nan 0.000 0.409 75 A N 0.558 123.457 122.820 0.131 0.000 1.877 75 A HA -0.107 4.263 4.320 0.083 0.000 0.216 75 A C 1.555 179.214 177.584 0.126 0.000 1.186 75 A CA 1.550 53.651 52.037 0.108 0.000 0.620 75 A CB 0.008 19.047 19.000 0.064 0.000 0.822 75 A HN 0.251 nan 8.150 nan 0.000 0.443 76 K N 0.188 120.661 120.400 0.121 0.000 2.312 76 K HA 0.492 4.862 4.320 0.083 0.000 0.287 76 K C -0.071 176.636 176.600 0.178 0.000 1.062 76 K CA 0.790 57.160 56.287 0.139 0.000 0.934 76 K CB 0.386 32.953 32.500 0.112 0.000 1.027 76 K HN 0.425 nan 8.250 nan 0.000 0.478 77 G N 1.308 110.235 108.800 0.212 0.000 2.559 77 G HA2 0.680 4.690 3.960 0.083 0.000 0.291 77 G HA3 0.680 4.690 3.960 0.083 0.000 0.291 77 G C -1.819 173.258 174.900 0.295 0.000 1.424 77 G CA -0.443 44.787 45.100 0.218 0.000 0.786 77 G HN 0.716 nan 8.290 nan 0.000 0.485 78 A N -1.092 121.885 122.820 0.262 0.000 2.401 78 A HA 0.999 5.368 4.320 0.083 0.000 0.310 78 A C 0.132 177.819 177.584 0.171 0.000 1.075 78 A CA -0.028 52.208 52.037 0.330 0.000 0.746 78 A CB 1.909 21.154 19.000 0.408 0.000 1.277 78 A HN 2.005 nan 8.150 nan 0.000 0.425 79 G N -0.829 108.032 108.800 0.103 0.000 2.569 79 G HA2 0.883 4.893 3.960 0.083 0.000 0.300 79 G HA3 0.883 4.893 3.960 0.083 0.000 0.300 79 G C -0.756 174.035 174.900 -0.181 0.000 1.269 79 G CA -0.123 44.898 45.100 -0.132 0.000 0.959 79 G HN 1.975 nan 8.290 nan 0.000 0.478 80 A N -0.255 122.317 122.820 -0.414 0.000 2.594 80 A HA 0.758 5.128 4.320 0.083 0.000 0.296 80 A C -1.743 175.517 177.584 -0.540 0.000 1.061 80 A CA -0.691 51.120 52.037 -0.376 0.000 0.689 80 A CB 0.940 19.929 19.000 -0.017 0.000 1.280 80 A HN 0.617 nan 8.150 nan 0.000 0.406 81 F N 0.560 120.539 119.950 0.050 0.000 2.497 81 F HA 0.895 5.472 4.527 0.083 0.000 0.331 81 F C 1.116 176.921 175.800 0.008 0.000 1.060 81 F CA 0.503 58.523 58.000 0.032 0.000 0.989 81 F CB 2.318 41.341 39.000 0.038 0.000 1.245 81 F HN 1.086 nan 8.300 nan 0.000 0.486 82 G N -0.135 108.794 108.800 0.215 0.000 2.474 82 G HA2 0.449 4.459 3.960 0.083 0.000 0.234 82 G HA3 0.449 4.459 3.960 0.083 0.000 0.234 82 G C -2.194 172.811 174.900 0.174 0.000 1.204 82 G CA -0.459 44.688 45.100 0.078 0.000 0.939 82 G HN 0.705 nan 8.290 nan 0.000 0.491 83 Y N -1.307 119.071 120.300 0.131 0.000 2.638 83 Y HA 0.856 5.455 4.550 0.083 0.000 0.339 83 Y C -1.641 174.410 175.900 0.250 0.000 1.084 83 Y CA -2.953 55.251 58.100 0.174 0.000 1.068 83 Y CB 1.747 40.283 38.460 0.127 0.000 1.294 83 Y HN 0.768 nan 8.280 nan 0.000 0.480 84 F N 1.820 122.060 119.950 0.483 0.000 2.460 84 F HA 0.574 5.150 4.527 0.082 0.000 0.341 84 F C -0.929 175.125 175.800 0.424 0.000 1.130 84 F CA -0.634 57.620 58.000 0.423 0.000 0.962 84 F CB 1.512 40.781 39.000 0.448 0.000 1.171 84 F HN 0.782 nan 8.300 nan 0.000 0.436 85 E N 5.317 125.360 120.200 -0.262 0.000 2.171 85 E HA 0.511 4.910 4.350 0.083 0.000 0.271 85 E C -1.379 174.924 176.600 -0.495 0.000 0.916 85 E CA -0.953 55.288 56.400 -0.266 0.000 0.774 85 E CB 1.758 31.459 29.700 0.001 0.000 1.128 85 E HN 0.557 nan 8.360 nan 0.000 0.403 86 V N 4.393 124.137 119.914 -0.284 0.000 2.470 86 V HA 0.055 4.224 4.120 0.083 0.000 0.276 86 V C 1.268 177.359 176.094 -0.006 0.000 1.040 86 V CA 0.465 62.699 62.300 -0.109 0.000 1.008 86 V CB 0.750 32.620 31.823 0.079 0.000 0.990 86 V HN 0.950 nan 8.190 nan 0.000 0.477 87 T N 0.400 114.998 114.554 0.074 0.000 3.022 87 T HA 0.234 4.634 4.350 0.083 0.000 0.250 87 T C 0.467 175.181 174.700 0.023 0.000 1.060 87 T CA 0.267 62.437 62.100 0.115 0.000 1.013 87 T CB 0.066 69.080 68.868 0.244 0.000 0.982 87 T HN 0.680 nan 8.240 nan 0.000 0.508 88 H N -0.157 118.918 119.070 0.008 0.000 2.931 88 H HA 0.644 5.250 4.556 0.084 0.000 0.331 88 H C -1.526 173.816 175.328 0.025 0.000 1.273 88 H CA -1.234 54.823 56.048 0.015 0.000 1.171 88 H CB 1.160 30.925 29.762 0.005 0.000 1.898 88 H HN 0.018 nan 8.280 nan 0.000 0.562 89 D N 1.699 122.184 120.400 0.141 0.000 2.427 89 D HA 0.147 4.837 4.640 0.083 0.000 0.226 89 D C 0.612 176.938 176.300 0.044 0.000 1.076 89 D CA -0.237 53.810 54.000 0.078 0.000 0.849 89 D CB 0.652 41.478 40.800 0.044 0.000 1.052 89 D HN 0.647 nan 8.370 nan 0.000 0.515 90 I N 0.850 121.424 120.570 0.007 0.000 4.057 90 I HA 0.034 4.254 4.170 0.083 0.000 0.334 90 I C 1.833 177.925 176.117 -0.041 0.000 1.308 90 I CA -0.151 61.133 61.300 -0.027 0.000 1.125 90 I CB -0.135 37.793 38.000 -0.119 0.000 1.034 90 I HN 0.156 nan 8.210 nan 0.000 0.401 91 T N 1.222 115.778 114.554 0.004 0.000 2.837 91 T HA -0.299 4.101 4.350 0.083 0.000 0.266 91 T C 1.827 176.506 174.700 -0.035 0.000 1.077 91 T CA 2.144 64.267 62.100 0.038 0.000 1.133 91 T CB -0.980 67.918 68.868 0.051 0.000 0.830 91 T HN 0.705 nan 8.240 nan 0.000 0.512 92 R N -0.411 119.988 120.500 -0.169 0.000 2.328 92 R HA 0.025 4.415 4.340 0.083 0.000 0.207 92 R C 1.351 177.474 176.300 -0.295 0.000 1.056 92 R CA 1.057 56.988 56.100 -0.282 0.000 1.016 92 R CB -0.519 29.518 30.300 -0.438 0.000 0.872 92 R HN 0.476 nan 8.270 nan 0.000 0.471 93 Y N -0.163 120.141 120.300 0.007 0.000 2.569 93 Y HA 0.293 4.894 4.550 0.084 0.000 0.278 93 Y C 0.915 176.827 175.900 0.020 0.000 1.130 93 Y CA -0.099 58.005 58.100 0.007 0.000 1.280 93 Y CB 0.031 38.489 38.460 -0.002 0.000 1.379 93 Y HN -0.003 nan 8.280 nan 0.000 0.508 94 S N 0.783 116.617 115.700 0.223 0.000 2.472 94 S HA 0.343 4.863 4.470 0.083 0.000 0.303 94 S C 0.205 174.917 174.600 0.186 0.000 1.099 94 S CA -0.760 57.556 58.200 0.194 0.000 1.077 94 S CB 0.937 64.311 63.200 0.291 0.000 1.031 94 S HN 0.403 nan 8.310 nan 0.000 0.487 95 K N 2.943 123.400 120.400 0.094 0.000 2.387 95 K HA 0.484 4.854 4.320 0.083 0.000 0.198 95 K C 0.537 177.133 176.600 -0.007 0.000 1.022 95 K CA -0.123 56.196 56.287 0.053 0.000 1.128 95 K CB 0.104 32.613 32.500 0.016 0.000 0.853 95 K HN 0.507 nan 8.250 nan 0.000 0.523 96 A N 2.347 125.126 122.820 -0.068 0.000 2.566 96 A HA -0.026 4.343 4.320 0.083 0.000 0.245 96 A C 0.449 177.865 177.584 -0.279 0.000 1.056 96 A CA -0.041 51.816 52.037 -0.301 0.000 0.757 96 A CB 0.109 18.706 19.000 -0.671 0.000 0.979 96 A HN 0.412 nan 8.150 nan 0.000 0.508 97 K N 2.251 122.515 120.400 -0.226 0.000 2.589 97 K HA -0.066 4.304 4.320 0.083 0.000 0.195 97 K C 1.203 177.682 176.600 -0.202 0.000 1.040 97 K CA 0.802 56.994 56.287 -0.158 0.000 0.950 97 K CB -0.177 32.258 32.500 -0.109 0.000 0.781 97 K HN 0.531 nan 8.250 nan 0.000 0.486 98 V N 0.111 119.789 119.914 -0.394 0.000 3.406 98 V HA -0.061 4.109 4.120 0.083 0.000 0.263 98 V C 0.604 176.583 176.094 -0.193 0.000 1.172 98 V CA 1.057 63.127 62.300 -0.383 0.000 1.140 98 V CB -0.164 31.221 31.823 -0.729 0.000 0.784 98 V HN 0.168 nan 8.190 nan 0.000 0.467 99 F N -0.601 119.353 119.950 0.007 0.000 2.724 99 F HA 0.344 4.921 4.527 0.083 0.000 0.306 99 F C 1.781 177.582 175.800 0.002 0.000 1.100 99 F CA -0.748 57.293 58.000 0.067 0.000 1.255 99 F CB -0.538 38.498 39.000 0.061 0.000 1.072 99 F HN 0.100 nan 8.300 nan 0.000 0.589 100 E N 0.730 120.979 120.200 0.081 0.000 2.520 100 E HA -0.298 4.102 4.350 0.083 0.000 0.248 100 E C 0.025 176.664 176.600 0.065 0.000 0.958 100 E CA 2.475 58.883 56.400 0.014 0.000 1.105 100 E CB -0.813 28.818 29.700 -0.116 0.000 1.086 100 E HN 0.579 nan 8.360 nan 0.000 0.523 101 H N -1.537 117.590 119.070 0.095 0.000 2.495 101 H HA 0.492 5.098 4.556 0.083 0.000 0.348 101 H C -0.297 175.074 175.328 0.072 0.000 1.113 101 H CA -0.873 55.217 56.048 0.070 0.000 1.195 101 H CB 0.491 30.278 29.762 0.042 0.000 1.521 101 H HN 0.065 nan 8.280 nan 0.000 0.509 102 I N 2.760 123.458 120.570 0.214 0.000 2.906 102 I HA 0.020 4.240 4.170 0.083 0.000 0.302 102 I C 1.439 177.663 176.117 0.178 0.000 1.220 102 I CA 1.955 63.338 61.300 0.139 0.000 1.441 102 I CB 0.109 38.147 38.000 0.063 0.000 1.336 102 I HN 1.144 nan 8.210 nan 0.000 0.565 103 G N 4.657 113.521 108.800 0.107 0.000 2.258 103 G HA2 -0.295 3.715 3.960 0.083 0.000 0.233 103 G HA3 -0.295 3.715 3.960 0.083 0.000 0.233 103 G C 0.509 175.472 174.900 0.105 0.000 1.006 103 G CA -0.009 45.144 45.100 0.088 0.000 0.620 103 G HN 0.627 nan 8.290 nan 0.000 0.511 104 K N 1.262 121.745 120.400 0.137 0.000 2.430 104 K HA 0.332 4.702 4.320 0.083 0.000 0.280 104 K C 0.582 177.203 176.600 0.035 0.000 1.063 104 K CA -0.142 56.151 56.287 0.011 0.000 1.071 104 K CB 0.126 32.368 32.500 -0.430 0.000 0.899 104 K HN 0.287 nan 8.250 nan 0.000 0.473 105 R N 2.104 122.631 120.500 0.046 0.000 2.357 105 R HA 0.211 4.601 4.340 0.083 0.000 0.296 105 R C -0.928 175.480 176.300 0.180 0.000 1.052 105 R CA 0.073 56.208 56.100 0.059 0.000 0.988 105 R CB 1.358 31.614 30.300 -0.074 0.000 1.025 105 R HN 0.520 nan 8.270 nan 0.000 0.469 106 T N 6.123 120.883 114.554 0.343 0.000 2.906 106 T HA 0.329 4.729 4.350 0.083 0.000 0.302 106 T C -2.598 172.352 174.700 0.417 0.000 1.002 106 T CA -1.585 60.749 62.100 0.391 0.000 0.988 106 T CB 1.593 70.764 68.868 0.505 0.000 0.972 106 T HN 0.436 nan 8.240 nan 0.000 0.447 107 P HA 0.184 nan 4.420 nan 0.000 0.262 107 P C -0.372 177.152 177.300 0.373 0.000 1.182 107 P CA -0.135 63.158 63.100 0.321 0.000 0.761 107 P CB 0.419 32.273 31.700 0.256 0.000 0.795 108 I N -0.558 120.185 120.570 0.289 0.000 3.042 108 I HA 0.907 5.127 4.170 0.083 0.000 0.310 108 I C -1.285 174.999 176.117 0.279 0.000 1.117 108 I CA -1.673 59.709 61.300 0.136 0.000 1.003 108 I CB 2.559 40.447 38.000 -0.187 0.000 1.228 108 I HN 0.291 nan 8.210 nan 0.000 0.443 109 A N 3.054 125.985 122.820 0.186 0.000 2.449 109 A HA 0.858 5.228 4.320 0.083 0.000 0.302 109 A C -1.252 176.334 177.584 0.003 0.000 1.048 109 A CA -0.598 51.626 52.037 0.313 0.000 0.708 109 A CB 1.908 21.256 19.000 0.579 0.000 1.274 109 A HN 0.589 nan 8.150 nan 0.000 0.410 110 V N 1.832 121.640 119.914 -0.177 0.000 2.841 110 V HA 0.695 4.865 4.120 0.083 0.000 0.310 110 V C -0.264 175.573 176.094 -0.428 0.000 1.090 110 V CA -0.737 61.335 62.300 -0.381 0.000 0.930 110 V CB 2.033 33.526 31.823 -0.550 0.000 1.014 110 V HN 0.936 nan 8.190 nan 0.000 0.425 111 R N 2.979 123.149 120.500 -0.549 0.000 2.483 111 R HA 0.548 4.938 4.340 0.083 0.000 0.303 111 R C -2.041 173.868 176.300 -0.652 0.000 0.987 111 R CA -0.372 55.483 56.100 -0.409 0.000 0.881 111 R CB 1.287 31.596 30.300 0.015 0.000 1.177 111 R HN 0.537 nan 8.270 nan 0.000 0.451 112 F N 1.664 121.365 119.950 -0.415 0.000 2.399 112 F HA 0.513 5.089 4.527 0.082 0.000 0.328 112 F C 0.621 176.217 175.800 -0.340 0.000 1.084 112 F CA 0.109 57.751 58.000 -0.596 0.000 1.053 112 F CB 1.990 40.206 39.000 -1.306 0.000 1.209 112 F HN 0.624 nan 8.300 nan 0.000 0.502 113 S N -1.108 114.611 115.700 0.031 0.000 2.615 113 S HA 0.618 5.138 4.470 0.083 0.000 0.268 113 S C -0.548 174.207 174.600 0.259 0.000 1.146 113 S CA -0.675 57.628 58.200 0.170 0.000 0.818 113 S CB 1.213 64.537 63.200 0.208 0.000 1.111 113 S HN 0.650 nan 8.310 nan 0.000 0.465 114 T N -1.029 113.662 114.554 0.228 0.000 3.204 114 T HA 0.727 5.127 4.350 0.083 0.000 0.312 114 T C 0.821 175.563 174.700 0.070 0.000 1.254 114 T CA 0.239 62.442 62.100 0.171 0.000 0.913 114 T CB -0.191 68.746 68.868 0.115 0.000 2.143 114 T HN 0.782 nan 8.240 nan 0.000 0.569 115 V N -0.675 119.205 119.914 -0.057 0.000 3.629 115 V HA 0.393 4.562 4.120 0.083 0.000 0.194 115 V C 2.568 178.542 176.094 -0.199 0.000 1.343 115 V CA 0.518 62.653 62.300 -0.276 0.000 1.292 115 V CB -0.571 31.133 31.823 -0.199 0.000 1.287 115 V HN 0.930 nan 8.190 nan 0.000 0.554 116 A N 0.681 123.409 122.820 -0.154 0.000 1.843 116 A HA 0.284 4.654 4.320 0.083 0.000 0.213 116 A C 1.641 179.154 177.584 -0.118 0.000 1.202 116 A CA 1.217 53.150 52.037 -0.174 0.000 0.607 116 A CB -1.318 17.558 19.000 -0.206 0.000 0.847 116 A HN 0.719 nan 8.150 nan 0.000 0.445 117 G N 0.534 109.288 108.800 -0.076 0.000 2.368 117 G HA2 0.322 4.332 3.960 0.083 0.000 0.233 117 G HA3 0.322 4.332 3.960 0.083 0.000 0.233 117 G C -0.235 174.652 174.900 -0.022 0.000 1.267 117 G CA 0.015 45.087 45.100 -0.046 0.000 0.873 117 G HN 0.547 nan 8.290 nan 0.000 0.539 118 E N 1.049 121.236 120.200 -0.021 0.000 2.385 118 E HA 0.295 4.695 4.350 0.083 0.000 0.254 118 E C 1.788 178.404 176.600 0.027 0.000 1.228 118 E CA -0.065 56.336 56.400 0.002 0.000 0.956 118 E CB 0.469 30.168 29.700 -0.002 0.000 1.116 118 E HN 0.310 nan 8.360 nan 0.000 0.507 119 S N 0.171 115.896 115.700 0.041 0.000 2.408 119 S HA -0.262 4.258 4.470 0.083 0.000 0.241 119 S C 1.707 176.333 174.600 0.044 0.000 1.080 119 S CA 1.792 60.026 58.200 0.056 0.000 1.109 119 S CB -0.580 62.656 63.200 0.060 0.000 0.966 119 S HN 0.732 nan 8.310 nan 0.000 0.449 120 G N 0.876 109.694 108.800 0.030 0.000 2.985 120 G HA2 0.188 4.198 3.960 0.083 0.000 0.209 120 G HA3 0.188 4.198 3.960 0.083 0.000 0.209 120 G C 0.540 175.454 174.900 0.024 0.000 1.165 120 G CA 0.434 45.548 45.100 0.024 0.000 0.776 120 G HN 0.640 nan 8.290 nan 0.000 0.541 121 S N 0.064 115.778 115.700 0.024 0.000 2.598 121 S HA 0.578 5.098 4.470 0.083 0.000 0.256 121 S C 0.485 175.106 174.600 0.035 0.000 1.350 121 S CA 0.081 58.294 58.200 0.022 0.000 0.984 121 S CB 1.180 64.388 63.200 0.012 0.000 0.930 121 S HN 0.671 nan 8.310 nan 0.000 0.577 122 A N 0.280 123.120 122.820 0.033 0.000 2.293 122 A HA 0.485 4.854 4.320 0.083 0.000 0.302 122 A C 0.625 178.243 177.584 0.057 0.000 1.119 122 A CA -0.665 51.396 52.037 0.039 0.000 0.823 122 A CB 0.212 19.225 19.000 0.022 0.000 1.097 122 A HN 0.870 nan 8.150 nan 0.000 0.491 123 D N 0.525 120.972 120.400 0.077 0.000 2.162 123 D HA -0.047 4.643 4.640 0.083 0.000 0.203 123 D C 1.043 177.390 176.300 0.079 0.000 0.967 123 D CA 1.970 56.037 54.000 0.111 0.000 0.840 123 D CB -0.280 40.603 40.800 0.139 0.000 0.972 123 D HN 0.613 nan 8.370 nan 0.000 0.482 124 T N 0.684 115.254 114.554 0.026 0.000 3.820 124 T HA 0.296 4.696 4.350 0.083 0.000 0.224 124 T C 0.552 175.238 174.700 -0.023 0.000 0.869 124 T CA -0.466 61.614 62.100 -0.033 0.000 0.932 124 T CB -0.920 67.857 68.868 -0.151 0.000 1.259 124 T HN -0.048 nan 8.240 nan 0.000 0.676 125 V N -1.817 118.104 119.914 0.011 0.000 2.914 125 V HA 0.647 4.817 4.120 0.083 0.000 0.314 125 V C 0.026 176.128 176.094 0.013 0.000 1.084 125 V CA -1.980 60.325 62.300 0.007 0.000 0.963 125 V CB 1.957 33.786 31.823 0.011 0.000 1.025 125 V HN 0.416 nan 8.190 nan 0.000 0.432 126 R N 1.666 122.159 120.500 -0.012 0.000 2.489 126 R HA 0.508 4.898 4.340 0.083 0.000 0.287 126 R C -0.985 175.306 176.300 -0.016 0.000 1.053 126 R CA 0.553 56.633 56.100 -0.034 0.000 1.036 126 R CB 0.096 30.320 30.300 -0.128 0.000 0.966 126 R HN 1.037 nan 8.270 nan 0.000 0.432 127 D N 3.192 123.618 120.400 0.043 0.000 2.983 127 D HA 0.212 4.901 4.640 0.083 0.000 0.269 127 D C -2.824 173.576 176.300 0.166 0.000 1.121 127 D CA -0.758 53.297 54.000 0.092 0.000 0.724 127 D CB 1.578 42.416 40.800 0.064 0.000 1.381 127 D HN 0.262 nan 8.370 nan 0.000 0.442 128 P HA 0.362 nan 4.420 nan 0.000 0.274 128 P C -0.819 176.638 177.300 0.262 0.000 1.264 128 P CA -0.362 62.892 63.100 0.257 0.000 0.795 128 P CB 0.499 32.403 31.700 0.340 0.000 1.064 129 R N -0.251 120.423 120.500 0.290 0.000 2.628 129 R HA 0.542 4.932 4.340 0.083 0.000 0.288 129 R C -0.104 176.385 176.300 0.314 0.000 0.980 129 R CA -0.690 55.594 56.100 0.307 0.000 0.891 129 R CB 2.049 32.535 30.300 0.310 0.000 1.188 129 R HN 0.623 nan 8.270 nan 0.000 0.450 130 G N 1.346 110.319 108.800 0.287 0.000 2.353 130 G HA2 0.428 4.438 3.960 0.083 0.000 0.284 130 G HA3 0.428 4.438 3.960 0.083 0.000 0.284 130 G C -1.058 173.849 174.900 0.012 0.000 1.172 130 G CA -0.045 45.113 45.100 0.097 0.000 0.854 130 G HN 0.380 nan 8.290 nan 0.000 0.485 131 F N 2.879 122.689 119.950 -0.233 0.000 2.769 131 F HA 0.581 5.158 4.527 0.083 0.000 0.358 131 F C 0.321 175.803 175.800 -0.531 0.000 1.285 131 F CA -1.641 56.134 58.000 -0.375 0.000 1.199 131 F CB 0.796 39.700 39.000 -0.160 0.000 1.558 131 F HN 0.635 nan 8.300 nan 0.000 0.583 132 A N 3.088 125.567 122.820 -0.569 0.000 2.320 132 A HA 0.719 5.088 4.320 0.083 0.000 0.287 132 A C -1.020 175.998 177.584 -0.942 0.000 1.181 132 A CA -0.386 51.047 52.037 -1.006 0.000 0.831 132 A CB 0.654 18.430 19.000 -2.039 0.000 1.102 132 A HN 0.304 nan 8.150 nan 0.000 0.513 133 V N 3.603 123.052 119.914 -0.774 0.000 2.444 133 V HA 0.361 4.531 4.120 0.083 0.000 0.294 133 V C 0.081 175.758 176.094 -0.694 0.000 1.022 133 V CA -0.635 61.224 62.300 -0.735 0.000 0.850 133 V CB 1.603 32.859 31.823 -0.946 0.000 0.992 133 V HN 0.909 nan 8.190 nan 0.000 0.426 134 K N 4.949 125.069 120.400 -0.466 0.000 2.316 134 K HA 0.522 4.891 4.320 0.083 0.000 0.267 134 K C -1.442 174.790 176.600 -0.614 0.000 1.025 134 K CA -0.463 55.574 56.287 -0.417 0.000 0.896 134 K CB 0.624 32.957 32.500 -0.278 0.000 1.124 134 K HN 0.464 nan 8.250 nan 0.000 0.451 135 F N 4.445 124.182 119.950 -0.355 0.000 2.371 135 F HA 0.227 4.803 4.527 0.082 0.000 0.363 135 F C -0.346 175.326 175.800 -0.213 0.000 1.122 135 F CA -0.649 57.236 58.000 -0.192 0.000 1.129 135 F CB 0.484 39.417 39.000 -0.112 0.000 1.173 135 F HN 0.428 nan 8.300 nan 0.000 0.489 136 Y N 2.131 122.424 120.300 -0.012 0.000 2.594 136 Y HA 0.203 4.803 4.550 0.083 0.000 0.344 136 Y C 1.154 177.035 175.900 -0.032 0.000 1.185 136 Y CA -0.733 57.274 58.100 -0.156 0.000 1.565 136 Y CB -0.423 37.763 38.460 -0.458 0.000 1.415 136 Y HN 0.560 nan 8.280 nan 0.000 0.488 137 T N -2.463 112.139 114.554 0.081 0.000 2.884 137 T HA 0.250 4.650 4.350 0.083 0.000 0.277 137 T C 0.749 175.466 174.700 0.028 0.000 0.976 137 T CA -0.895 61.237 62.100 0.053 0.000 0.956 137 T CB 1.142 69.994 68.868 -0.026 0.000 1.113 137 T HN 0.518 nan 8.240 nan 0.000 0.554 138 E N -0.420 119.786 120.200 0.011 0.000 2.489 138 E HA 0.130 4.530 4.350 0.083 0.000 0.193 138 E C -0.173 176.413 176.600 -0.022 0.000 1.057 138 E CA 0.114 56.519 56.400 0.009 0.000 0.866 138 E CB 0.083 29.790 29.700 0.013 0.000 0.916 138 E HN 0.480 nan 8.360 nan 0.000 0.500 139 D N 0.339 120.708 120.400 -0.051 0.000 2.788 139 D HA 0.261 4.951 4.640 0.083 0.000 0.289 139 D C 0.354 176.610 176.300 -0.074 0.000 1.340 139 D CA 0.379 54.336 54.000 -0.071 0.000 0.831 139 D CB 0.462 41.196 40.800 -0.110 0.000 1.103 139 D HN 0.180 nan 8.370 nan 0.000 0.476 140 G N 0.747 109.514 108.800 -0.055 0.000 2.615 140 G HA2 -0.231 3.779 3.960 0.083 0.000 0.218 140 G HA3 -0.231 3.779 3.960 0.083 0.000 0.218 140 G C -0.371 174.487 174.900 -0.071 0.000 1.339 140 G CA -0.919 44.143 45.100 -0.063 0.000 0.884 140 G HN 0.203 nan 8.290 nan 0.000 0.559 141 N N -0.644 118.001 118.700 -0.091 0.000 2.492 141 N HA 0.595 5.385 4.740 0.083 0.000 0.289 141 N C -1.099 174.419 175.510 0.013 0.000 1.133 141 N CA -0.269 52.714 53.050 -0.113 0.000 0.961 141 N CB 1.499 39.848 38.487 -0.230 0.000 1.186 141 N HN 0.675 nan 8.380 nan 0.000 0.493 142 W N 1.876 123.069 121.300 -0.178 0.000 2.499 142 W HA 0.354 5.064 4.660 0.082 0.000 0.320 142 W C -1.462 175.012 176.519 -0.076 0.000 1.010 142 W CA -0.880 56.370 57.345 -0.159 0.000 1.267 142 W CB 0.460 29.769 29.460 -0.252 0.000 1.316 142 W HN 0.306 nan 8.180 nan 0.000 0.431 143 D N 5.983 126.336 120.400 -0.079 0.000 2.392 143 D HA 0.177 4.866 4.640 0.083 0.000 0.228 143 D C -0.847 175.175 176.300 -0.463 0.000 1.074 143 D CA -0.363 53.503 54.000 -0.223 0.000 0.838 143 D CB 1.839 42.614 40.800 -0.041 0.000 1.067 143 D HN 0.314 nan 8.370 nan 0.000 0.511 144 L N 3.910 124.706 121.223 -0.712 0.000 2.272 144 L HA 0.229 4.619 4.340 0.083 0.000 0.284 144 L C -0.882 175.680 176.870 -0.513 0.000 1.045 144 L CA -0.622 53.773 54.840 -0.742 0.000 0.842 144 L CB 1.104 42.502 42.059 -1.101 0.000 1.224 144 L HN 0.059 nan 8.230 nan 0.000 0.430 145 V N 5.184 124.874 119.914 -0.373 0.000 2.284 145 V HA 0.670 4.840 4.120 0.083 0.000 0.260 145 V C 0.857 176.821 176.094 -0.217 0.000 1.084 145 V CA -0.141 61.946 62.300 -0.355 0.000 0.894 145 V CB 0.066 31.660 31.823 -0.383 0.000 1.119 145 V HN 0.819 nan 8.190 nan 0.000 0.484 146 G N 3.613 112.311 108.800 -0.171 0.000 2.498 146 G HA2 0.631 4.641 3.960 0.083 0.000 0.312 146 G HA3 0.631 4.641 3.960 0.083 0.000 0.312 146 G C -0.620 174.254 174.900 -0.044 0.000 1.230 146 G CA -0.819 44.228 45.100 -0.089 0.000 0.968 146 G HN 0.563 nan 8.290 nan 0.000 0.481 147 N N -0.816 117.871 118.700 -0.022 0.000 2.495 147 N HA 0.127 4.916 4.740 0.083 0.000 0.294 147 N C 0.873 176.461 175.510 0.130 0.000 1.276 147 N CA -0.762 52.338 53.050 0.083 0.000 0.973 147 N CB 0.384 38.964 38.487 0.156 0.000 1.143 147 N HN 0.709 nan 8.380 nan 0.000 0.589 148 N N -2.431 116.395 118.700 0.209 0.000 2.336 148 N HA -0.032 4.758 4.740 0.083 0.000 0.189 148 N C -0.197 175.476 175.510 0.272 0.000 1.113 148 N CA -0.184 53.070 53.050 0.340 0.000 0.858 148 N CB 0.361 39.084 38.487 0.395 0.000 0.970 148 N HN 0.448 nan 8.380 nan 0.000 0.471 149 T N 0.491 114.943 114.554 -0.170 0.000 2.940 149 T HA 0.361 4.760 4.350 0.083 0.000 0.288 149 T C -2.172 172.045 174.700 -0.805 0.000 1.033 149 T CA -2.320 59.265 62.100 -0.859 0.000 1.033 149 T CB 1.900 70.054 68.868 -1.190 0.000 1.079 149 T HN -0.145 nan 8.240 nan 0.000 0.496 150 P HA 0.253 nan 4.420 nan 0.000 0.245 150 P C 0.329 177.335 177.300 -0.491 0.000 1.199 150 P CA 0.148 62.822 63.100 -0.710 0.000 0.807 150 P CB -0.141 31.149 31.700 -0.682 0.000 1.002 151 I N -5.652 114.594 120.570 -0.540 0.000 3.436 151 I HA 0.720 4.940 4.170 0.083 0.000 0.296 151 I C -0.501 175.450 176.117 -0.276 0.000 1.143 151 I CA -1.382 59.682 61.300 -0.392 0.000 1.009 151 I CB 1.179 38.907 38.000 -0.452 0.000 1.301 151 I HN -0.308 nan 8.210 nan 0.000 0.503 152 F N -0.590 119.125 119.950 -0.392 0.000 2.715 152 F HA 0.509 5.085 4.527 0.083 0.000 0.318 152 F C -0.100 175.504 175.800 -0.326 0.000 1.141 152 F CA -1.191 56.609 58.000 -0.334 0.000 0.950 152 F CB 1.603 40.537 39.000 -0.109 0.000 1.374 152 F HN 0.402 nan 8.300 nan 0.000 0.477 153 F N 2.068 121.498 119.950 -0.867 0.000 2.325 153 F HA 0.101 4.679 4.527 0.085 0.000 0.299 153 F C 0.761 176.372 175.800 -0.314 0.000 1.090 153 F CA 1.050 58.668 58.000 -0.637 0.000 1.392 153 F CB -0.307 38.114 39.000 -0.965 0.000 1.053 153 F HN 0.156 nan 8.300 nan 0.000 0.521 154 I N -2.264 118.371 120.570 0.108 0.000 3.074 154 I HA 0.492 4.712 4.170 0.083 0.000 0.310 154 I C 0.152 176.397 176.117 0.214 0.000 1.153 154 I CA -1.209 60.190 61.300 0.165 0.000 0.993 154 I CB 2.431 40.567 38.000 0.227 0.000 1.237 154 I HN -0.109 nan 8.210 nan 0.000 0.443 155 R N 0.160 120.744 120.500 0.140 0.000 2.543 155 R HA 0.433 4.823 4.340 0.083 0.000 0.323 155 R C -0.708 175.658 176.300 0.110 0.000 1.002 155 R CA -0.352 55.816 56.100 0.115 0.000 1.106 155 R CB 0.302 30.641 30.300 0.065 0.000 1.280 155 R HN 0.631 nan 8.270 nan 0.000 0.549 156 D N 0.273 120.758 120.400 0.142 0.000 2.763 156 D HA 0.242 4.932 4.640 0.083 0.000 0.235 156 D C 0.585 176.983 176.300 0.164 0.000 1.334 156 D CA -0.261 53.812 54.000 0.123 0.000 0.950 156 D CB 2.015 42.879 40.800 0.106 0.000 1.433 156 D HN 0.029 nan 8.370 nan 0.000 0.580 157 A N 4.132 127.031 122.820 0.133 0.000 1.971 157 A HA -0.207 4.163 4.320 0.083 0.000 0.222 157 A C 2.183 179.883 177.584 0.193 0.000 1.182 157 A CA 1.234 53.365 52.037 0.157 0.000 0.649 157 A CB -0.566 18.487 19.000 0.088 0.000 0.818 157 A HN 0.746 nan 8.150 nan 0.000 0.458 158 L N -1.762 119.546 121.223 0.140 0.000 2.450 158 L HA -0.163 4.227 4.340 0.083 0.000 0.225 158 L C 1.570 178.529 176.870 0.148 0.000 1.145 158 L CA 0.689 55.601 54.840 0.121 0.000 0.801 158 L CB -0.256 41.855 42.059 0.087 0.000 0.924 158 L HN 0.363 nan 8.230 nan 0.000 0.447 159 L N -3.013 118.340 121.223 0.216 0.000 2.766 159 L HA 0.050 4.440 4.340 0.083 0.000 0.242 159 L C 1.569 178.609 176.870 0.283 0.000 1.136 159 L CA 0.169 55.166 54.840 0.262 0.000 0.933 159 L CB 0.032 42.295 42.059 0.340 0.000 1.241 159 L HN -0.000 nan 8.230 nan 0.000 0.522 160 F N 2.002 122.055 119.950 0.171 0.000 2.113 160 F HA -0.031 4.545 4.527 0.082 0.000 0.297 160 F C -0.571 175.265 175.800 0.059 0.000 1.103 160 F CA 1.261 59.391 58.000 0.218 0.000 1.248 160 F CB -1.021 38.107 39.000 0.213 0.000 0.999 160 F HN 0.068 nan 8.300 nan 0.000 0.475 161 P HA -0.175 nan 4.420 nan 0.000 0.215 161 P C 1.872 178.794 177.300 -0.631 0.000 1.157 161 P CA 2.439 65.405 63.100 -0.223 0.000 0.874 161 P CB -0.106 31.505 31.700 -0.149 0.000 0.790 162 S N -1.436 113.963 115.700 -0.502 0.000 2.368 162 S HA -0.157 4.363 4.470 0.083 0.000 0.225 162 S C 1.620 175.748 174.600 -0.787 0.000 1.030 162 S CA 0.944 58.788 58.200 -0.594 0.000 0.999 162 S CB -1.162 61.843 63.200 -0.325 0.000 0.844 162 S HN 0.113 nan 8.310 nan 0.000 0.459 163 F N 3.091 122.460 119.950 -0.967 0.000 2.069 163 F HA -0.134 4.444 4.527 0.085 0.000 0.298 163 F C 1.785 177.076 175.800 -0.848 0.000 1.113 163 F CA 1.177 58.486 58.000 -1.152 0.000 1.214 163 F CB -0.520 38.117 39.000 -0.605 0.000 0.978 163 F HN 0.080 nan 8.300 nan 0.000 0.474 164 I N 0.263 120.205 120.570 -1.047 0.000 2.454 164 I HA -0.285 3.934 4.170 0.083 0.000 0.254 164 I C 2.485 178.282 176.117 -0.534 0.000 1.156 164 I CA 1.439 62.199 61.300 -0.900 0.000 1.433 164 I CB -1.872 35.734 38.000 -0.658 0.000 1.082 164 I HN 0.380 nan 8.210 nan 0.000 0.432 165 H N 0.710 119.426 119.070 -0.590 0.000 2.299 165 H HA -0.108 4.498 4.556 0.083 0.000 0.302 165 H C 2.517 177.560 175.328 -0.475 0.000 1.078 165 H CA 1.587 57.375 56.048 -0.432 0.000 1.323 165 H CB 0.190 29.755 29.762 -0.328 0.000 1.381 165 H HN 0.365 nan 8.280 nan 0.000 0.498 166 S N 0.917 116.344 115.700 -0.456 0.000 2.383 166 S HA -0.192 4.328 4.470 0.083 0.000 0.229 166 S C 1.915 176.184 174.600 -0.552 0.000 1.030 166 S CA 1.041 58.952 58.200 -0.482 0.000 1.002 166 S CB -0.183 62.669 63.200 -0.579 0.000 0.829 166 S HN 0.362 nan 8.310 nan 0.000 0.467 167 Q N 1.156 120.505 119.800 -0.751 0.000 2.369 167 Q HA 0.216 4.605 4.340 0.083 0.000 0.206 167 Q C 1.025 176.742 176.000 -0.472 0.000 0.963 167 Q CA 0.856 56.225 55.803 -0.723 0.000 0.894 167 Q CB -0.007 28.132 28.738 -0.997 0.000 0.965 167 Q HN 0.677 nan 8.270 nan 0.000 0.475 168 K N 0.065 120.221 120.400 -0.408 0.000 2.443 168 K HA 0.345 4.714 4.320 0.083 0.000 0.284 168 K C 0.209 176.648 176.600 -0.268 0.000 0.992 168 K CA -0.739 55.363 56.287 -0.308 0.000 1.292 168 K CB 0.532 32.859 32.500 -0.288 0.000 1.705 168 K HN -0.117 nan 8.250 nan 0.000 0.778 169 R N 1.346 121.689 120.500 -0.262 0.000 2.531 169 R HA 0.094 4.484 4.340 0.083 0.000 0.273 169 R C -0.084 176.111 176.300 -0.176 0.000 1.070 169 R CA -0.404 55.549 56.100 -0.245 0.000 1.112 169 R CB 0.299 30.374 30.300 -0.376 0.000 1.049 169 R HN 0.464 nan 8.270 nan 0.000 0.508 170 N N 2.466 121.090 118.700 -0.126 0.000 2.483 170 N HA 0.008 4.798 4.740 0.083 0.000 0.264 170 N C -1.495 173.987 175.510 -0.045 0.000 1.197 170 N CA -1.222 51.780 53.050 -0.080 0.000 0.927 170 N CB 0.775 39.231 38.487 -0.052 0.000 1.065 170 N HN 0.309 nan 8.380 nan 0.000 0.461 171 P HA -0.221 nan 4.420 nan 0.000 0.222 171 P C 0.382 177.674 177.300 -0.012 0.000 1.142 171 P CA 1.440 64.515 63.100 -0.041 0.000 0.788 171 P CB 0.261 31.928 31.700 -0.055 0.000 0.767 172 Q N -0.388 119.410 119.800 -0.003 0.000 2.532 172 Q HA 0.000 4.390 4.340 0.083 0.000 0.247 172 Q C 1.867 177.876 176.000 0.016 0.000 0.872 172 Q CA 0.958 56.761 55.803 -0.000 0.000 0.963 172 Q CB 0.076 28.811 28.738 -0.006 0.000 1.159 172 Q HN 0.185 nan 8.270 nan 0.000 0.598 173 T N -3.167 111.402 114.554 0.025 0.000 3.057 173 T HA 0.020 4.419 4.350 0.083 0.000 0.254 173 T C 0.419 175.180 174.700 0.102 0.000 1.094 173 T CA 0.903 63.025 62.100 0.037 0.000 1.088 173 T CB -0.073 68.802 68.868 0.013 0.000 0.934 173 T HN 0.563 nan 8.240 nan 0.000 0.497 174 H N -0.088 118.950 119.070 -0.053 0.000 3.211 174 H HA -0.110 4.496 4.556 0.083 0.000 0.240 174 H C -0.453 174.841 175.328 -0.057 0.000 1.148 174 H CA 0.616 56.628 56.048 -0.059 0.000 1.160 174 H CB -2.224 27.508 29.762 -0.050 0.000 1.232 174 H HN 0.541 nan 8.280 nan 0.000 0.321 175 L N 0.158 121.338 121.223 -0.073 0.000 2.365 175 L HA 0.379 4.768 4.340 0.083 0.000 0.267 175 L C 0.861 177.657 176.870 -0.122 0.000 1.033 175 L CA -1.207 53.574 54.840 -0.099 0.000 0.802 175 L CB 0.709 42.740 42.059 -0.046 0.000 1.267 175 L HN -0.095 nan 8.230 nan 0.000 0.457 176 K N 1.244 121.579 120.400 -0.107 0.000 2.350 176 K HA 0.116 4.486 4.320 0.083 0.000 0.279 176 K C -0.896 175.657 176.600 -0.079 0.000 1.027 176 K CA -0.027 56.200 56.287 -0.101 0.000 0.969 176 K CB 0.581 33.042 32.500 -0.065 0.000 0.954 176 K HN 0.409 nan 8.250 nan 0.000 0.474 177 D N 4.002 124.349 120.400 -0.088 0.000 2.453 177 D HA 0.164 4.854 4.640 0.083 0.000 0.238 177 D C -1.621 174.653 176.300 -0.044 0.000 1.088 177 D CA -2.037 51.923 54.000 -0.067 0.000 0.854 177 D CB 1.536 42.291 40.800 -0.075 0.000 1.076 177 D HN 0.124 nan 8.370 nan 0.000 0.533 178 P HA -0.070 nan 4.420 nan 0.000 0.223 178 P C 0.614 177.999 177.300 0.141 0.000 1.151 178 P CA 0.593 63.736 63.100 0.071 0.000 0.787 178 P CB 0.846 32.516 31.700 -0.051 0.000 0.788 179 D N -0.718 119.709 120.400 0.044 0.000 2.149 179 D HA -0.014 4.676 4.640 0.083 0.000 0.201 179 D C 2.128 178.445 176.300 0.029 0.000 0.972 179 D CA 1.074 55.094 54.000 0.033 0.000 0.835 179 D CB -0.448 40.358 40.800 0.009 0.000 0.966 179 D HN 0.197 nan 8.370 nan 0.000 0.476 180 M N -0.226 119.361 119.600 -0.022 0.000 2.123 180 M HA -0.099 4.430 4.480 0.083 0.000 0.263 180 M C 2.287 178.500 176.300 -0.145 0.000 1.069 180 M CA 0.686 55.942 55.300 -0.073 0.000 1.133 180 M CB -0.076 32.446 32.600 -0.129 0.000 1.356 180 M HN -0.139 nan 8.290 nan 0.000 0.415 181 V N -0.540 119.236 119.914 -0.230 0.000 2.231 181 V HA -0.294 3.876 4.120 0.083 0.000 0.248 181 V C 1.810 177.590 176.094 -0.523 0.000 1.054 181 V CA 2.231 64.207 62.300 -0.540 0.000 1.015 181 V CB -0.801 30.717 31.823 -0.508 0.000 0.638 181 V HN 0.581 nan 8.190 nan 0.000 0.444 182 W N -0.179 121.137 121.300 0.026 0.000 2.523 182 W HA -0.004 4.704 4.660 0.079 0.000 0.278 182 W C 2.294 178.870 176.519 0.095 0.000 1.236 182 W CA 0.884 58.322 57.345 0.155 0.000 1.306 182 W CB -0.344 29.204 29.460 0.147 0.000 1.101 182 W HN 0.303 nan 8.180 nan 0.000 0.577 183 D N -0.102 120.427 120.400 0.215 0.000 2.123 183 D HA -0.265 4.425 4.640 0.083 0.000 0.196 183 D C 1.854 178.264 176.300 0.185 0.000 0.992 183 D CA 1.368 55.457 54.000 0.148 0.000 0.833 183 D CB -0.315 40.553 40.800 0.113 0.000 0.954 183 D HN 0.050 nan 8.370 nan 0.000 0.455 184 F N -0.237 119.720 119.950 0.012 0.000 2.060 184 F HA -0.074 4.503 4.527 0.085 0.000 0.295 184 F C 1.854 177.724 175.800 0.116 0.000 1.120 184 F CA 1.273 59.276 58.000 0.005 0.000 1.205 184 F CB -0.607 38.323 39.000 -0.116 0.000 0.986 184 F HN 0.033 nan 8.300 nan 0.000 0.470 185 W N 1.291 122.573 121.300 -0.030 0.000 2.304 185 W HA -0.261 4.454 4.660 0.090 0.000 0.315 185 W C 3.183 179.608 176.519 -0.156 0.000 1.233 185 W CA 2.375 59.623 57.345 -0.162 0.000 1.261 185 W CB -1.729 27.654 29.460 -0.128 0.000 1.150 185 W HN 0.329 nan 8.180 nan 0.000 0.494 186 S N 0.192 116.031 115.700 0.230 0.000 2.370 186 S HA -0.205 4.315 4.470 0.083 0.000 0.226 186 S C 1.924 176.512 174.600 -0.019 0.000 1.033 186 S CA 1.653 59.908 58.200 0.091 0.000 1.011 186 S CB -1.004 62.274 63.200 0.131 0.000 0.852 186 S HN 0.287 nan 8.310 nan 0.000 0.457 187 L N 0.229 121.429 121.223 -0.039 0.000 2.549 187 L HA 0.142 4.532 4.340 0.083 0.000 0.229 187 L C 0.685 177.460 176.870 -0.160 0.000 1.158 187 L CA 0.438 55.233 54.840 -0.076 0.000 0.842 187 L CB -0.356 41.675 42.059 -0.047 0.000 0.952 187 L HN 0.179 nan 8.230 nan 0.000 0.452 188 R N -0.559 119.798 120.500 -0.238 0.000 2.585 188 R HA 0.255 4.644 4.340 0.083 0.000 0.278 188 R C -2.065 174.120 176.300 -0.190 0.000 1.663 188 R CA -1.968 53.982 56.100 -0.251 0.000 1.592 188 R CB 0.327 30.358 30.300 -0.448 0.000 1.200 188 R HN -0.127 nan 8.270 nan 0.000 0.611 189 P HA -0.204 nan 4.420 nan 0.000 0.220 189 P C 1.208 178.404 177.300 -0.173 0.000 1.144 189 P CA 1.015 64.002 63.100 -0.188 0.000 0.800 189 P CB 0.341 31.944 31.700 -0.162 0.000 0.772 190 E N 0.379 120.497 120.200 -0.136 0.000 2.331 190 E HA -0.168 4.232 4.350 0.083 0.000 0.199 190 E C 1.368 177.891 176.600 -0.128 0.000 1.008 190 E CA 1.729 58.061 56.400 -0.113 0.000 0.843 190 E CB -0.885 28.771 29.700 -0.074 0.000 0.761 190 E HN 0.364 nan 8.360 nan 0.000 0.507 191 S N 0.882 116.488 115.700 -0.156 0.000 2.470 191 S HA 0.014 4.534 4.470 0.083 0.000 0.225 191 S C 2.194 176.634 174.600 -0.267 0.000 1.006 191 S CA 0.245 58.335 58.200 -0.182 0.000 0.934 191 S CB -0.637 62.482 63.200 -0.135 0.000 0.778 191 S HN 0.216 nan 8.310 nan 0.000 0.517 192 L N 0.999 122.068 121.223 -0.255 0.000 2.123 192 L HA -0.283 4.106 4.340 0.083 0.000 0.217 192 L C 2.938 179.752 176.870 -0.094 0.000 1.081 192 L CA 2.079 56.783 54.840 -0.227 0.000 0.772 192 L CB -0.831 41.089 42.059 -0.232 0.000 0.890 192 L HN 0.419 nan 8.230 nan 0.000 0.437 193 H N -0.200 118.724 119.070 -0.242 0.000 2.256 193 H HA -0.210 4.399 4.556 0.090 0.000 0.299 193 H C 2.201 177.292 175.328 -0.395 0.000 1.071 193 H CA 2.138 58.018 56.048 -0.280 0.000 1.280 193 H CB -0.185 29.413 29.762 -0.274 0.000 1.370 193 H HN 0.228 nan 8.280 nan 0.000 0.490 194 Q N 0.314 119.833 119.800 -0.470 0.000 2.224 194 Q HA -0.041 4.349 4.340 0.083 0.000 0.203 194 Q C 2.234 177.902 176.000 -0.554 0.000 0.970 194 Q CA 1.295 56.660 55.803 -0.730 0.000 0.865 194 Q CB -0.471 27.569 28.738 -1.164 0.000 0.922 194 Q HN 0.338 nan 8.270 nan 0.000 0.445 195 V N 0.019 119.690 119.914 -0.405 0.000 2.515 195 V HA -0.201 3.968 4.120 0.083 0.000 0.250 195 V C 2.124 178.299 176.094 0.135 0.000 1.058 195 V CA 1.725 63.907 62.300 -0.197 0.000 1.064 195 V CB -0.559 31.013 31.823 -0.418 0.000 0.675 195 V HN 0.330 nan 8.190 nan 0.000 0.461 196 S N -0.027 115.717 115.700 0.073 0.000 2.335 196 S HA -0.131 4.388 4.470 0.083 0.000 0.217 196 S C 1.798 176.504 174.600 0.177 0.000 1.032 196 S CA 1.459 59.800 58.200 0.234 0.000 0.985 196 S CB -0.475 62.834 63.200 0.182 0.000 0.896 196 S HN 0.564 nan 8.310 nan 0.000 0.445 197 F N 2.359 122.055 119.950 -0.424 0.000 2.154 197 F HA -0.116 4.458 4.527 0.079 0.000 0.301 197 F C 1.853 177.647 175.800 -0.010 0.000 1.087 197 F CA 0.805 58.646 58.000 -0.265 0.000 1.274 197 F CB -0.469 38.224 39.000 -0.512 0.000 1.009 197 F HN 0.134 nan 8.300 nan 0.000 0.485 198 L N -0.605 120.801 121.223 0.306 0.000 2.005 198 L HA -0.107 4.283 4.340 0.083 0.000 0.207 198 L C 1.755 178.701 176.870 0.127 0.000 1.072 198 L CA 1.813 56.791 54.840 0.230 0.000 0.744 198 L CB -1.064 41.094 42.059 0.166 0.000 0.895 198 L HN 0.040 nan 8.230 nan 0.000 0.433 199 F N -0.134 119.919 119.950 0.171 0.000 2.795 199 F HA 0.113 4.689 4.527 0.082 0.000 0.303 199 F C 1.539 177.423 175.800 0.140 0.000 1.186 199 F CA 0.275 58.378 58.000 0.171 0.000 1.415 199 F CB -0.929 38.195 39.000 0.207 0.000 1.106 199 F HN 0.176 nan 8.300 nan 0.000 0.558 200 S N -1.337 114.502 115.700 0.231 0.000 2.730 200 S HA 0.155 4.675 4.470 0.083 0.000 0.284 200 S C 1.091 175.714 174.600 0.039 0.000 1.153 200 S CA -0.794 57.485 58.200 0.131 0.000 0.995 200 S CB 0.968 64.246 63.200 0.129 0.000 1.058 200 S HN 0.087 nan 8.310 nan 0.000 0.552 201 D N 0.578 120.976 120.400 -0.004 0.000 2.322 201 D HA -0.093 4.597 4.640 0.083 0.000 0.210 201 D C 1.512 177.800 176.300 -0.020 0.000 0.983 201 D CA 0.901 54.893 54.000 -0.014 0.000 0.902 201 D CB -0.151 40.630 40.800 -0.032 0.000 0.905 201 D HN 0.393 nan 8.370 nan 0.000 0.483 202 R N 0.105 120.561 120.500 -0.073 0.000 2.310 202 R HA 0.121 4.511 4.340 0.083 0.000 0.202 202 R C 2.013 178.357 176.300 0.072 0.000 0.933 202 R CA 0.311 56.378 56.100 -0.055 0.000 1.054 202 R CB -0.495 29.596 30.300 -0.348 0.000 0.985 202 R HN 0.166 nan 8.270 nan 0.000 0.489 203 G N 0.857 109.692 108.800 0.058 0.000 2.509 203 G HA2 -0.063 3.947 3.960 0.083 0.000 0.218 203 G HA3 -0.063 3.947 3.960 0.083 0.000 0.218 203 G C 0.745 175.688 174.900 0.072 0.000 1.124 203 G CA 0.273 45.418 45.100 0.076 0.000 0.776 203 G HN 0.245 nan 8.290 nan 0.000 0.547 204 I N 1.336 121.946 120.570 0.065 0.000 2.649 204 I HA 0.244 4.463 4.170 0.083 0.000 0.275 204 I C -2.728 173.432 176.117 0.072 0.000 1.153 204 I CA -2.010 59.326 61.300 0.060 0.000 1.069 204 I CB 2.513 40.523 38.000 0.018 0.000 1.227 204 I HN -0.165 nan 8.210 nan 0.000 0.505 205 P HA 0.090 nan 4.420 nan 0.000 0.278 205 P C -0.588 176.775 177.300 0.105 0.000 1.238 205 P CA -0.160 63.018 63.100 0.129 0.000 0.794 205 P CB 1.169 32.988 31.700 0.197 0.000 0.955 206 D N 1.893 122.348 120.400 0.092 0.000 2.455 206 D HA 0.314 5.004 4.640 0.083 0.000 0.234 206 D C 0.891 177.273 176.300 0.137 0.000 1.224 206 D CA 1.011 55.069 54.000 0.096 0.000 0.999 206 D CB -1.036 39.762 40.800 -0.003 0.000 1.072 206 D HN 0.666 nan 8.370 nan 0.000 0.514 207 G N 3.871 112.745 108.800 0.124 0.000 2.828 207 G HA2 -0.253 3.757 3.960 0.083 0.000 0.463 207 G HA3 -0.253 3.757 3.960 0.083 0.000 0.463 207 G C 0.700 175.513 174.900 -0.146 0.000 1.394 207 G CA -0.384 44.651 45.100 -0.108 0.000 0.862 207 G HN 0.616 nan 8.290 nan 0.000 0.540 208 H N 0.434 119.385 119.070 -0.199 0.000 2.512 208 H HA 0.069 4.674 4.556 0.082 0.000 0.279 208 H C 2.711 177.881 175.328 -0.263 0.000 0.999 208 H CA 1.268 56.989 56.048 -0.544 0.000 1.283 208 H CB 0.114 28.895 29.762 -1.635 0.000 1.421 208 H HN 0.546 nan 8.280 nan 0.000 0.554 209 R N 0.434 120.923 120.500 -0.018 0.000 2.235 209 R HA -0.047 4.343 4.340 0.083 0.000 0.213 209 R C 0.280 176.461 176.300 -0.198 0.000 1.059 209 R CA 0.683 56.754 56.100 -0.048 0.000 0.997 209 R CB -0.005 30.212 30.300 -0.138 0.000 0.884 209 R HN 0.377 nan 8.270 nan 0.000 0.462 210 H N -0.089 119.028 119.070 0.078 0.000 2.507 210 H HA 0.252 4.857 4.556 0.082 0.000 0.281 210 H C -0.242 175.203 175.328 0.195 0.000 1.160 210 H CA -0.260 55.847 56.048 0.099 0.000 0.981 210 H CB 0.066 29.861 29.762 0.055 0.000 1.665 210 H HN 0.115 nan 8.280 nan 0.000 0.554 211 M N -2.267 117.568 119.600 0.391 0.000 2.569 211 M HA 0.529 5.058 4.480 0.083 0.000 0.279 211 M C -1.588 175.082 176.300 0.616 0.000 1.253 211 M CA -1.106 54.462 55.300 0.445 0.000 0.867 211 M CB 2.549 35.397 32.600 0.414 0.000 1.727 211 M HN -0.255 nan 8.290 nan 0.000 0.467 212 D N 0.800 121.474 120.400 0.456 0.000 2.387 212 D HA 0.662 5.352 4.640 0.083 0.000 0.251 212 D C -0.428 175.861 176.300 -0.018 0.000 1.141 212 D CA 0.085 54.231 54.000 0.245 0.000 0.987 212 D CB 1.848 42.667 40.800 0.032 0.000 1.116 212 D HN 0.872 nan 8.370 nan 0.000 0.491 213 G N 0.166 108.482 108.800 -0.807 0.000 2.590 213 G HA2 0.537 4.546 3.960 0.083 0.000 0.310 213 G HA3 0.537 4.546 3.960 0.083 0.000 0.310 213 G C -1.615 172.155 174.900 -1.885 0.000 1.347 213 G CA -0.417 43.740 45.100 -1.572 0.000 0.963 213 G HN 0.236 nan 8.290 nan 0.000 0.494 214 Y N 0.451 120.221 120.300 -0.883 0.000 2.462 214 Y HA 0.503 5.104 4.550 0.085 0.000 0.346 214 Y C 1.256 176.980 175.900 -0.295 0.000 0.976 214 Y CA -0.413 57.365 58.100 -0.536 0.000 1.044 214 Y CB 2.698 40.947 38.460 -0.353 0.000 1.230 214 Y HN 0.575 nan 8.280 nan 0.000 0.455 215 G N 0.073 108.917 108.800 0.074 0.000 2.650 215 G HA2 0.083 4.093 3.960 0.083 0.000 0.214 215 G HA3 0.083 4.093 3.960 0.083 0.000 0.214 215 G C 0.944 175.809 174.900 -0.058 0.000 1.136 215 G CA 0.846 46.060 45.100 0.190 0.000 0.789 215 G HN 0.728 nan 8.290 nan 0.000 0.536 216 S N -0.640 114.937 115.700 -0.205 0.000 3.953 216 S HA -0.266 4.254 4.470 0.083 0.000 0.305 216 S C 0.973 175.277 174.600 -0.493 0.000 1.776 216 S CA 1.487 59.445 58.200 -0.403 0.000 4.019 216 S CB -1.268 61.607 63.200 -0.541 0.000 0.665 216 S HN 0.661 nan 8.310 nan 0.000 0.461 217 H N 2.291 121.114 119.070 -0.411 0.000 2.895 217 H HA 0.259 4.865 4.556 0.083 0.000 0.371 217 H C 0.646 175.459 175.328 -0.859 0.000 1.219 217 H CA 1.083 56.751 56.048 -0.632 0.000 1.431 217 H CB -0.151 29.143 29.762 -0.779 0.000 1.414 217 H HN 0.438 nan 8.280 nan 0.000 0.617 218 T N 2.592 116.805 114.554 -0.570 0.000 2.889 218 T HA 0.329 4.728 4.350 0.083 0.000 0.291 218 T C 0.103 174.508 174.700 -0.491 0.000 0.995 218 T CA -0.138 61.658 62.100 -0.507 0.000 1.092 218 T CB 0.279 69.047 68.868 -0.166 0.000 0.954 218 T HN 0.212 nan 8.240 nan 0.000 0.506 219 F N 0.921 120.917 119.950 0.076 0.000 2.846 219 F HA 0.697 5.275 4.527 0.085 0.000 0.388 219 F C 0.380 176.341 175.800 0.269 0.000 1.259 219 F CA -1.205 56.900 58.000 0.175 0.000 1.118 219 F CB 1.156 40.311 39.000 0.258 0.000 1.512 219 F HN 0.255 nan 8.300 nan 0.000 0.502 220 K N 0.933 121.634 120.400 0.501 0.000 2.498 220 K HA 0.675 5.045 4.320 0.083 0.000 0.254 220 K C -2.236 174.494 176.600 0.216 0.000 0.933 220 K CA -0.441 56.055 56.287 0.348 0.000 0.806 220 K CB 1.831 34.545 32.500 0.357 0.000 1.301 220 K HN 0.586 nan 8.250 nan 0.000 0.432 221 L N 3.689 124.998 121.223 0.143 0.000 2.381 221 L HA 0.540 4.929 4.340 0.083 0.000 0.274 221 L C -0.998 175.911 176.870 0.066 0.000 0.988 221 L CA -1.261 53.643 54.840 0.107 0.000 0.824 221 L CB 2.095 44.219 42.059 0.109 0.000 1.263 221 L HN 0.308 nan 8.230 nan 0.000 0.410 222 V N 2.178 122.117 119.914 0.042 0.000 2.448 222 V HA 0.334 4.504 4.120 0.083 0.000 0.295 222 V C -0.118 175.989 176.094 0.021 0.000 1.025 222 V CA -0.802 61.493 62.300 -0.008 0.000 0.859 222 V CB 1.748 33.566 31.823 -0.008 0.000 0.988 222 V HN 0.917 nan 8.190 nan 0.000 0.431 223 N N 4.428 123.137 118.700 0.015 0.000 2.443 223 N HA 0.472 5.262 4.740 0.083 0.000 0.294 223 N C 1.186 176.701 175.510 0.007 0.000 1.289 223 N CA 0.020 53.084 53.050 0.023 0.000 0.966 223 N CB 0.557 39.054 38.487 0.017 0.000 1.122 223 N HN 0.509 nan 8.380 nan 0.000 0.569 224 A N -0.958 121.865 122.820 0.006 0.000 1.930 224 A HA -0.136 4.234 4.320 0.083 0.000 0.217 224 A C 1.406 178.989 177.584 -0.001 0.000 1.175 224 A CA 1.509 53.547 52.037 0.002 0.000 0.627 224 A CB -0.842 18.159 19.000 0.003 0.000 0.815 224 A HN 0.734 nan 8.150 nan 0.000 0.443 225 D N -1.272 119.124 120.400 -0.006 0.000 2.312 225 D HA 0.132 4.821 4.640 0.083 0.000 0.211 225 D C 1.362 177.658 176.300 -0.007 0.000 0.964 225 D CA 1.291 55.286 54.000 -0.009 0.000 0.877 225 D CB 0.026 40.818 40.800 -0.015 0.000 0.924 225 D HN 0.650 nan 8.370 nan 0.000 0.515 226 G N 1.724 110.520 108.800 -0.007 0.000 2.134 226 G HA2 -0.255 3.755 3.960 0.083 0.000 0.209 226 G HA3 -0.255 3.755 3.960 0.083 0.000 0.209 226 G C 0.065 174.936 174.900 -0.047 0.000 0.993 226 G CA -0.027 45.075 45.100 0.004 0.000 0.669 226 G HN 0.359 nan 8.290 nan 0.000 0.519 227 E N 0.473 120.628 120.200 -0.076 0.000 2.283 227 E HA 0.687 5.087 4.350 0.083 0.000 0.278 227 E C 0.532 177.022 176.600 -0.183 0.000 1.027 227 E CA 0.137 56.457 56.400 -0.134 0.000 0.843 227 E CB 0.890 30.550 29.700 -0.066 0.000 1.062 227 E HN 0.714 nan 8.360 nan 0.000 0.401 228 A N 3.064 125.678 122.820 -0.343 0.000 2.322 228 A HA 0.752 5.122 4.320 0.083 0.000 0.327 228 A C -0.889 176.772 177.584 0.128 0.000 1.134 228 A CA -0.556 51.343 52.037 -0.229 0.000 0.831 228 A CB 1.334 19.965 19.000 -0.614 0.000 1.288 228 A HN 0.556 nan 8.150 nan 0.000 0.472 229 V N -2.292 117.711 119.914 0.148 0.000 3.120 229 V HA 0.661 4.831 4.120 0.083 0.000 0.303 229 V C -1.567 174.499 176.094 -0.047 0.000 1.238 229 V CA -1.072 61.268 62.300 0.066 0.000 1.008 229 V CB 1.034 32.872 31.823 0.025 0.000 1.064 229 V HN 0.736 nan 8.190 nan 0.000 0.434 230 Y N 2.058 122.338 120.300 -0.033 0.000 2.310 230 Y HA 0.807 5.407 4.550 0.083 0.000 0.326 230 Y C 0.721 176.746 175.900 0.209 0.000 1.151 230 Y CA -0.562 57.580 58.100 0.069 0.000 1.195 230 Y CB 1.447 39.942 38.460 0.057 0.000 1.210 230 Y HN 1.274 nan 8.280 nan 0.000 0.483 231 C N 2.109 121.669 119.300 0.433 0.000 3.241 231 C HA 0.799 5.308 4.460 0.083 0.000 0.312 231 C C -1.452 173.491 174.990 -0.078 0.000 1.350 231 C CA -1.234 57.929 59.018 0.242 0.000 1.415 231 C CB 2.175 29.879 27.740 -0.060 0.000 1.770 231 C HN 0.730 nan 8.230 nan 0.000 0.466 232 K N 0.943 121.216 120.400 -0.211 0.000 2.316 232 K HA 0.645 5.015 4.320 0.083 0.000 0.251 232 K C -1.613 174.882 176.600 -0.175 0.000 0.934 232 K CA -0.125 55.962 56.287 -0.333 0.000 0.802 232 K CB 1.854 34.049 32.500 -0.509 0.000 1.171 232 K HN 0.735 nan 8.250 nan 0.000 0.426 233 F N 1.718 121.707 119.950 0.065 0.000 2.422 233 F HA 0.345 4.922 4.527 0.083 0.000 0.333 233 F C 0.738 176.519 175.800 -0.032 0.000 1.095 233 F CA -0.222 57.876 58.000 0.162 0.000 1.038 233 F CB 1.094 40.244 39.000 0.250 0.000 1.156 233 F HN 0.254 nan 8.300 nan 0.000 0.483 234 H N 2.934 122.280 119.070 0.460 0.000 2.877 234 H HA 0.248 4.853 4.556 0.082 0.000 0.347 234 H C -1.578 173.994 175.328 0.407 0.000 1.042 234 H CA -0.697 55.487 56.048 0.227 0.000 1.276 234 H CB 1.823 31.689 29.762 0.173 0.000 1.681 234 H HN 0.551 nan 8.280 nan 0.000 0.521 235 Y N 0.983 121.299 120.300 0.027 0.000 2.594 235 Y HA 0.352 4.953 4.550 0.084 0.000 0.338 235 Y C -0.081 175.923 175.900 0.173 0.000 1.019 235 Y CA -1.420 56.740 58.100 0.099 0.000 1.306 235 Y CB 0.190 38.567 38.460 -0.139 0.000 1.094 235 Y HN 0.126 nan 8.280 nan 0.000 0.534 236 K N 0.960 121.603 120.400 0.406 0.000 2.258 236 K HA 0.216 4.586 4.320 0.083 0.000 0.264 236 K C 0.247 177.131 176.600 0.473 0.000 1.007 236 K CA -0.315 56.176 56.287 0.340 0.000 0.941 236 K CB 1.469 34.122 32.500 0.256 0.000 0.966 236 K HN 0.693 nan 8.250 nan 0.000 0.480 237 T N 0.896 115.651 114.554 0.335 0.000 2.869 237 T HA 0.083 4.482 4.350 0.083 0.000 0.295 237 T C 0.332 174.963 174.700 -0.115 0.000 0.987 237 T CA -0.595 61.470 62.100 -0.059 0.000 1.109 237 T CB 0.343 69.210 68.868 -0.002 0.000 0.932 237 T HN 0.318 nan 8.240 nan 0.000 0.518 238 D N 3.403 123.630 120.400 -0.288 0.000 2.354 238 D HA 0.039 4.728 4.640 0.083 0.000 0.209 238 D C 1.482 177.667 176.300 -0.191 0.000 1.015 238 D CA 0.430 54.335 54.000 -0.158 0.000 0.867 238 D CB 0.339 41.059 40.800 -0.134 0.000 0.933 238 D HN 0.524 nan 8.370 nan 0.000 0.520 239 Q N 0.425 120.024 119.800 -0.336 0.000 2.403 239 Q HA 0.325 4.715 4.340 0.083 0.000 0.203 239 Q C 0.699 176.594 176.000 -0.175 0.000 0.932 239 Q CA 0.253 55.832 55.803 -0.374 0.000 0.945 239 Q CB 0.463 28.696 28.738 -0.843 0.000 1.045 239 Q HN 0.225 nan 8.270 nan 0.000 0.511 240 G N 0.668 109.427 108.800 -0.068 0.000 2.767 240 G HA2 -0.190 3.819 3.960 0.083 0.000 0.686 240 G HA3 -0.190 3.819 3.960 0.083 0.000 0.686 240 G C -0.663 174.337 174.900 0.167 0.000 1.213 240 G CA -0.911 44.233 45.100 0.073 0.000 0.803 240 G HN 0.111 nan 8.290 nan 0.000 0.603 241 I N 1.972 122.633 120.570 0.152 0.000 2.483 241 I HA 0.188 4.408 4.170 0.083 0.000 0.291 241 I C 0.848 177.058 176.117 0.154 0.000 1.112 241 I CA 0.749 62.152 61.300 0.172 0.000 1.350 241 I CB 0.600 38.682 38.000 0.137 0.000 1.419 241 I HN 0.511 nan 8.210 nan 0.000 0.523 242 K N 6.767 127.279 120.400 0.186 0.000 2.463 242 K HA 0.399 4.769 4.320 0.083 0.000 0.255 242 K C -0.720 175.916 176.600 0.060 0.000 0.942 242 K CA -0.629 55.699 56.287 0.069 0.000 0.814 242 K CB 1.535 33.986 32.500 -0.082 0.000 1.122 242 K HN 0.480 nan 8.250 nan 0.000 0.425 243 N N 3.486 122.205 118.700 0.032 0.000 2.471 243 N HA 0.479 5.268 4.740 0.083 0.000 0.288 243 N C -0.723 174.785 175.510 -0.004 0.000 1.220 243 N CA -0.585 52.483 53.050 0.030 0.000 0.893 243 N CB 1.232 39.737 38.487 0.030 0.000 1.256 243 N HN 0.361 nan 8.380 nan 0.000 0.534 244 L N 0.477 121.694 121.223 -0.010 0.000 2.334 244 L HA 0.395 4.785 4.340 0.083 0.000 0.273 244 L C 0.778 177.628 176.870 -0.034 0.000 1.013 244 L CA -0.774 54.040 54.840 -0.043 0.000 0.816 244 L CB 1.649 43.659 42.059 -0.082 0.000 1.278 244 L HN 0.621 nan 8.230 nan 0.000 0.431 245 S N 0.254 115.929 115.700 -0.041 0.000 2.617 245 S HA 0.169 4.689 4.470 0.083 0.000 0.269 245 S C 1.227 175.813 174.600 -0.023 0.000 1.292 245 S CA -0.394 57.792 58.200 -0.023 0.000 1.010 245 S CB 1.538 64.725 63.200 -0.022 0.000 0.944 245 S HN 0.528 nan 8.310 nan 0.000 0.536 246 V N -1.006 118.909 119.914 0.001 0.000 2.392 246 V HA -0.130 4.040 4.120 0.083 0.000 0.249 246 V C 2.105 178.198 176.094 -0.001 0.000 1.059 246 V CA 2.118 64.425 62.300 0.011 0.000 1.051 246 V CB -1.362 30.488 31.823 0.045 0.000 0.658 246 V HN 0.816 nan 8.190 nan 0.000 0.455 247 E N 0.603 120.801 120.200 -0.004 0.000 2.107 247 E HA -0.091 4.308 4.350 0.083 0.000 0.191 247 E C 1.976 178.550 176.600 -0.043 0.000 0.982 247 E CA 1.435 57.831 56.400 -0.008 0.000 0.809 247 E CB -0.383 29.317 29.700 -0.000 0.000 0.756 247 E HN 0.684 nan 8.360 nan 0.000 0.459 248 D N -0.642 119.719 120.400 -0.066 0.000 2.162 248 D HA 0.016 4.706 4.640 0.083 0.000 0.203 248 D C 1.663 177.860 176.300 -0.172 0.000 0.967 248 D CA 1.138 55.069 54.000 -0.115 0.000 0.840 248 D CB -0.034 40.698 40.800 -0.113 0.000 0.972 248 D HN 0.168 nan 8.370 nan 0.000 0.482 249 A N 0.931 123.668 122.820 -0.138 0.000 1.929 249 A HA 0.060 4.429 4.320 0.083 0.000 0.216 249 A C 2.259 179.763 177.584 -0.134 0.000 1.176 249 A CA 1.718 53.662 52.037 -0.154 0.000 0.628 249 A CB -0.487 18.458 19.000 -0.092 0.000 0.816 249 A HN 0.202 nan 8.150 nan 0.000 0.444 250 A N -0.504 122.266 122.820 -0.084 0.000 1.969 250 A HA -0.106 4.264 4.320 0.083 0.000 0.218 250 A C 2.228 179.743 177.584 -0.115 0.000 1.169 250 A CA 1.509 53.516 52.037 -0.050 0.000 0.635 250 A CB -0.420 18.584 19.000 0.006 0.000 0.810 250 A HN 0.523 nan 8.150 nan 0.000 0.445 251 R N -0.445 119.944 120.500 -0.185 0.000 2.064 251 R HA 0.010 4.399 4.340 0.083 0.000 0.228 251 R C 1.983 177.900 176.300 -0.639 0.000 1.144 251 R CA 1.449 57.323 56.100 -0.376 0.000 0.932 251 R CB -0.470 29.706 30.300 -0.205 0.000 0.833 251 R HN 0.504 nan 8.270 nan 0.000 0.429 252 L N 0.687 121.675 121.223 -0.391 0.000 2.263 252 L HA -0.204 4.186 4.340 0.083 0.000 0.216 252 L C 2.609 179.319 176.870 -0.266 0.000 1.111 252 L CA 1.056 55.691 54.840 -0.343 0.000 0.773 252 L CB -0.583 41.209 42.059 -0.445 0.000 0.906 252 L HN 0.364 nan 8.230 nan 0.000 0.439 253 A N 0.816 123.490 122.820 -0.243 0.000 1.892 253 A HA -0.281 4.089 4.320 0.083 0.000 0.218 253 A C 2.039 179.587 177.584 -0.061 0.000 1.188 253 A CA 2.399 54.370 52.037 -0.110 0.000 0.631 253 A CB -0.786 18.184 19.000 -0.050 0.000 0.822 253 A HN 0.713 nan 8.150 nan 0.000 0.447 254 H N -2.652 116.412 119.070 -0.011 0.000 2.451 254 H HA 0.305 4.911 4.556 0.083 0.000 0.294 254 H C 1.807 177.136 175.328 0.001 0.000 1.028 254 H CA 0.901 56.948 56.048 -0.003 0.000 1.349 254 H CB -0.533 29.227 29.762 -0.003 0.000 1.444 254 H HN 0.486 nan 8.280 nan 0.000 0.538 255 E N 0.275 120.347 120.200 -0.213 0.000 2.058 255 E HA -0.161 4.239 4.350 0.083 0.000 0.194 255 E C -0.080 176.527 176.600 0.013 0.000 0.997 255 E CA 1.589 57.986 56.400 -0.005 0.000 0.801 255 E CB 0.202 29.828 29.700 -0.123 0.000 0.746 255 E HN 0.472 nan 8.360 nan 0.000 0.450 256 D N -1.925 118.461 120.400 -0.023 0.000 2.381 256 D HA 0.096 4.786 4.640 0.083 0.000 0.245 256 D C -2.228 174.100 176.300 0.046 0.000 1.297 256 D CA -1.531 52.493 54.000 0.039 0.000 0.931 256 D CB 1.177 42.036 40.800 0.099 0.000 1.334 256 D HN -0.153 nan 8.370 nan 0.000 0.535 257 P HA -0.043 nan 4.420 nan 0.000 0.223 257 P C -0.085 177.252 177.300 0.061 0.000 1.144 257 P CA 0.807 63.931 63.100 0.039 0.000 0.783 257 P CB 0.440 32.160 31.700 0.034 0.000 0.771 258 D N -1.841 118.598 120.400 0.065 0.000 2.559 258 D HA 0.025 4.715 4.640 0.083 0.000 0.234 258 D C 1.271 177.619 176.300 0.080 0.000 1.226 258 D CA -0.619 53.417 54.000 0.059 0.000 0.830 258 D CB -0.491 40.314 40.800 0.009 0.000 1.028 258 D HN 0.108 nan 8.370 nan 0.000 0.492 259 Y N 2.043 122.324 120.300 -0.030 0.000 2.102 259 Y HA -0.286 4.313 4.550 0.083 0.000 0.280 259 Y C 2.244 178.101 175.900 -0.072 0.000 1.178 259 Y CA 2.359 60.431 58.100 -0.047 0.000 1.146 259 Y CB -0.199 38.224 38.460 -0.061 0.000 0.968 259 Y HN 0.091 nan 8.280 nan 0.000 0.504 260 G N -0.141 108.638 108.800 -0.035 0.000 2.402 260 G HA2 -0.227 3.783 3.960 0.083 0.000 0.216 260 G HA3 -0.227 3.783 3.960 0.083 0.000 0.216 260 G C 1.723 176.523 174.900 -0.165 0.000 1.162 260 G CA 0.824 45.742 45.100 -0.303 0.000 0.777 260 G HN 0.478 nan 8.290 nan 0.000 0.539 261 L N -0.120 121.122 121.223 0.031 0.000 2.131 261 L HA -0.003 4.387 4.340 0.083 0.000 0.210 261 L C 2.955 179.869 176.870 0.075 0.000 1.092 261 L CA 1.206 56.117 54.840 0.118 0.000 0.759 261 L CB -0.139 41.972 42.059 0.087 0.000 0.903 261 L HN 0.253 nan 8.230 nan 0.000 0.435 262 R N -0.083 120.407 120.500 -0.016 0.000 2.066 262 R HA -0.184 4.205 4.340 0.083 0.000 0.224 262 R C 2.004 178.286 176.300 -0.030 0.000 1.122 262 R CA 1.694 57.788 56.100 -0.010 0.000 0.974 262 R CB -0.265 30.001 30.300 -0.056 0.000 0.871 262 R HN 0.334 nan 8.270 nan 0.000 0.435 263 D N 0.538 120.805 120.400 -0.221 0.000 2.133 263 D HA -0.234 4.456 4.640 0.083 0.000 0.195 263 D C 1.893 178.145 176.300 -0.078 0.000 0.997 263 D CA 1.333 55.184 54.000 -0.249 0.000 0.840 263 D CB -0.102 40.409 40.800 -0.483 0.000 0.947 263 D HN 0.262 nan 8.370 nan 0.000 0.452 264 L N -0.830 120.377 121.223 -0.026 0.000 2.056 264 L HA 0.028 4.418 4.340 0.083 0.000 0.207 264 L C 2.077 179.036 176.870 0.148 0.000 1.078 264 L CA 1.502 56.390 54.840 0.080 0.000 0.749 264 L CB -1.006 41.152 42.059 0.165 0.000 0.901 264 L HN 0.149 nan 8.230 nan 0.000 0.433 265 F N 0.422 120.402 119.950 0.050 0.000 2.075 265 F HA -0.241 4.335 4.527 0.083 0.000 0.297 265 F C 2.387 178.227 175.800 0.067 0.000 1.113 265 F CA 1.869 59.915 58.000 0.076 0.000 1.218 265 F CB -0.423 38.616 39.000 0.066 0.000 0.984 265 F HN 0.220 nan 8.300 nan 0.000 0.472 266 N N 0.759 119.568 118.700 0.182 0.000 2.069 266 N HA -0.199 4.591 4.740 0.083 0.000 0.191 266 N C 2.022 177.528 175.510 -0.008 0.000 1.031 266 N CA 1.571 54.668 53.050 0.078 0.000 0.852 266 N CB -1.001 37.535 38.487 0.082 0.000 1.018 266 N HN 0.407 nan 8.380 nan 0.000 0.423 267 A N 1.651 124.468 122.820 -0.005 0.000 1.859 267 A HA -0.155 4.214 4.320 0.083 0.000 0.217 267 A C 2.389 179.958 177.584 -0.025 0.000 1.198 267 A CA 1.456 53.481 52.037 -0.020 0.000 0.629 267 A CB -0.985 18.014 19.000 -0.002 0.000 0.830 267 A HN 0.266 nan 8.150 nan 0.000 0.446 268 I N -0.183 120.401 120.570 0.023 0.000 2.208 268 I HA -0.306 3.914 4.170 0.083 0.000 0.245 268 I C 2.855 178.998 176.117 0.043 0.000 1.097 268 I CA 1.134 62.508 61.300 0.124 0.000 1.363 268 I CB -0.370 37.683 38.000 0.087 0.000 1.051 268 I HN 0.374 nan 8.210 nan 0.000 0.413 269 A N 0.165 122.904 122.820 -0.136 0.000 2.125 269 A HA -0.142 4.227 4.320 0.083 0.000 0.219 269 A C 1.634 179.199 177.584 -0.033 0.000 1.156 269 A CA 1.852 53.808 52.037 -0.135 0.000 0.671 269 A CB -0.876 17.989 19.000 -0.225 0.000 0.794 269 A HN 0.522 nan 8.150 nan 0.000 0.459 270 T N -4.335 110.187 114.554 -0.055 0.000 3.350 270 T HA 0.473 4.873 4.350 0.083 0.000 0.246 270 T C 0.921 175.508 174.700 -0.189 0.000 1.284 270 T CA 0.378 62.434 62.100 -0.073 0.000 1.329 270 T CB -0.158 68.681 68.868 -0.049 0.000 1.033 270 T HN 1.371 nan 8.240 nan 0.000 0.632 271 G N 2.242 110.877 108.800 -0.275 0.000 2.420 271 G HA2 -0.353 3.657 3.960 0.083 0.000 0.305 271 G HA3 -0.353 3.657 3.960 0.083 0.000 0.305 271 G C 0.458 174.800 174.900 -0.930 0.000 0.971 271 G CA 0.575 45.223 45.100 -0.752 0.000 0.843 271 G HN 0.756 nan 8.290 nan 0.000 0.512 272 N N -0.251 118.093 118.700 -0.593 0.000 2.671 272 N HA 0.290 5.080 4.740 0.083 0.000 0.303 272 N C 0.120 175.497 175.510 -0.222 0.000 1.351 272 N CA -0.851 51.990 53.050 -0.348 0.000 0.991 272 N CB -0.109 38.278 38.487 -0.167 0.000 1.307 272 N HN 0.264 nan 8.380 nan 0.000 0.512 273 Y N 0.673 120.955 120.300 -0.030 0.000 2.805 273 Y HA 0.119 4.719 4.550 0.083 0.000 0.331 273 Y C -1.505 174.351 175.900 -0.073 0.000 1.241 273 Y CA -2.043 56.038 58.100 -0.032 0.000 1.546 273 Y CB -0.724 37.721 38.460 -0.025 0.000 1.248 273 Y HN 0.298 nan 8.280 nan 0.000 0.559 274 P HA 0.373 nan 4.420 nan 0.000 0.276 274 P C -0.702 176.469 177.300 -0.215 0.000 1.261 274 P CA -0.405 62.585 63.100 -0.184 0.000 0.800 274 P CB 1.547 33.130 31.700 -0.195 0.000 1.066 275 S N -1.282 114.063 115.700 -0.591 0.000 2.588 275 S HA 0.586 5.105 4.470 0.083 0.000 0.269 275 S C -1.681 172.663 174.600 -0.427 0.000 1.157 275 S CA -0.537 57.510 58.200 -0.255 0.000 0.824 275 S CB 1.171 64.341 63.200 -0.050 0.000 1.126 275 S HN 0.467 nan 8.310 nan 0.000 0.464 276 W N 1.118 122.531 121.300 0.188 0.000 3.274 276 W HA 0.348 5.057 4.660 0.081 0.000 0.327 276 W C -0.892 175.742 176.519 0.191 0.000 1.172 276 W CA -0.636 56.841 57.345 0.220 0.000 1.217 276 W CB 1.885 31.526 29.460 0.301 0.000 1.376 276 W HN 0.477 nan 8.180 nan 0.000 0.507 277 T N 3.221 118.009 114.554 0.390 0.000 2.882 277 T HA 0.348 4.748 4.350 0.083 0.000 0.287 277 T C -0.532 174.301 174.700 0.223 0.000 0.992 277 T CA -0.462 61.759 62.100 0.202 0.000 1.076 277 T CB 1.426 70.361 68.868 0.112 0.000 0.961 277 T HN 0.190 nan 8.240 nan 0.000 0.490 278 L N 4.183 125.449 121.223 0.071 0.000 2.282 278 L HA 0.584 4.974 4.340 0.083 0.000 0.288 278 L C -1.535 175.302 176.870 -0.055 0.000 1.033 278 L CA -0.410 54.553 54.840 0.204 0.000 0.807 278 L CB 0.053 42.330 42.059 0.364 0.000 1.209 278 L HN 0.584 nan 8.230 nan 0.000 0.423 279 Y N 5.460 125.927 120.300 0.278 0.000 2.693 279 Y HA 0.787 5.389 4.550 0.086 0.000 0.331 279 Y C 0.016 176.068 175.900 0.253 0.000 1.092 279 Y CA -1.014 57.198 58.100 0.188 0.000 1.131 279 Y CB 1.651 40.175 38.460 0.106 0.000 1.318 279 Y HN 0.530 nan 8.280 nan 0.000 0.510 280 I N -0.688 120.087 120.570 0.341 0.000 2.842 280 I HA 0.406 4.625 4.170 0.083 0.000 0.297 280 I C -2.036 174.193 176.117 0.187 0.000 1.380 280 I CA -1.132 60.278 61.300 0.183 0.000 1.018 280 I CB 2.134 40.087 38.000 -0.077 0.000 1.311 280 I HN 0.744 nan 8.210 nan 0.000 0.439 281 Q N 4.266 124.210 119.800 0.239 0.000 2.347 281 Q HA 0.612 5.001 4.340 0.083 0.000 0.262 281 Q C -0.891 175.300 176.000 0.318 0.000 0.980 281 Q CA -0.814 55.194 55.803 0.341 0.000 0.867 281 Q CB 2.798 31.904 28.738 0.612 0.000 1.242 281 Q HN 0.556 nan 8.270 nan 0.000 0.453 282 V N 4.288 124.257 119.914 0.092 0.000 2.465 282 V HA 0.423 4.593 4.120 0.083 0.000 0.279 282 V C -0.052 176.010 176.094 -0.053 0.000 1.045 282 V CA -0.159 62.084 62.300 -0.095 0.000 0.938 282 V CB 1.284 32.778 31.823 -0.548 0.000 0.986 282 V HN 0.776 nan 8.190 nan 0.000 0.467 283 M N 4.508 124.033 119.600 -0.124 0.000 2.446 283 M HA 0.509 5.038 4.480 0.083 0.000 0.294 283 M C -0.254 175.990 176.300 -0.093 0.000 1.158 283 M CA -0.423 54.727 55.300 -0.249 0.000 0.899 283 M CB 2.574 34.631 32.600 -0.904 0.000 1.687 283 M HN 0.799 nan 8.290 nan 0.000 0.455 284 T N -0.055 114.494 114.554 -0.009 0.000 2.922 284 T HA 0.399 4.799 4.350 0.083 0.000 0.285 284 T C 0.671 175.441 174.700 0.115 0.000 1.005 284 T CA -0.505 61.652 62.100 0.095 0.000 1.061 284 T CB 0.594 69.540 68.868 0.130 0.000 1.007 284 T HN 0.496 nan 8.240 nan 0.000 0.502 285 F N 1.289 121.185 119.950 -0.089 0.000 2.202 285 F HA -0.065 4.512 4.527 0.084 0.000 0.301 285 F C 3.000 178.839 175.800 0.065 0.000 1.082 285 F CA 1.468 59.473 58.000 0.009 0.000 1.313 285 F CB -1.102 37.863 39.000 -0.058 0.000 1.024 285 F HN 0.754 nan 8.300 nan 0.000 0.495 286 S N -0.439 115.403 115.700 0.237 0.000 2.368 286 S HA -0.169 4.351 4.470 0.083 0.000 0.224 286 S C 1.828 176.498 174.600 0.117 0.000 1.029 286 S CA 1.197 59.482 58.200 0.142 0.000 0.988 286 S CB -0.665 62.593 63.200 0.098 0.000 0.838 286 S HN 0.478 nan 8.310 nan 0.000 0.462 287 E N 1.867 122.135 120.200 0.112 0.000 2.047 287 E HA 0.024 4.424 4.350 0.083 0.000 0.191 287 E C 2.386 179.041 176.600 0.091 0.000 0.987 287 E CA 0.881 57.344 56.400 0.105 0.000 0.799 287 E CB -0.398 29.377 29.700 0.126 0.000 0.752 287 E HN 0.654 nan 8.360 nan 0.000 0.449 288 A N 1.242 124.089 122.820 0.045 0.000 2.076 288 A HA -0.236 4.134 4.320 0.083 0.000 0.220 288 A C 1.964 179.575 177.584 0.044 0.000 1.160 288 A CA 1.605 53.622 52.037 -0.034 0.000 0.653 288 A CB -0.325 18.700 19.000 0.042 0.000 0.801 288 A HN 0.122 nan 8.150 nan 0.000 0.455 289 E N 0.455 120.719 120.200 0.106 0.000 2.028 289 E HA -0.080 4.319 4.350 0.083 0.000 0.190 289 E C 1.673 178.324 176.600 0.084 0.000 0.984 289 E CA 1.452 57.914 56.400 0.104 0.000 0.800 289 E CB -0.353 29.413 29.700 0.110 0.000 0.758 289 E HN 0.629 nan 8.360 nan 0.000 0.448 290 I N -0.033 120.586 120.570 0.082 0.000 2.353 290 I HA -0.089 4.131 4.170 0.083 0.000 0.248 290 I C 0.801 176.954 176.117 0.060 0.000 1.119 290 I CA -0.106 61.226 61.300 0.053 0.000 1.417 290 I CB -0.297 37.723 38.000 0.033 0.000 1.078 290 I HN 0.044 nan 8.210 nan 0.000 0.421 291 F N 4.048 123.962 119.950 -0.061 0.000 2.517 291 F HA -0.121 4.459 4.527 0.089 0.000 0.398 291 F C -1.463 174.274 175.800 -0.105 0.000 1.005 291 F CA -1.071 56.880 58.000 -0.081 0.000 1.221 291 F CB 0.212 39.119 39.000 -0.155 0.000 0.936 291 F HN -0.101 nan 8.300 nan 0.000 0.557 292 P HA -0.044 nan 4.420 nan 0.000 0.223 292 P C -0.513 176.625 177.300 -0.270 0.000 1.151 292 P CA 1.251 64.137 63.100 -0.358 0.000 0.787 292 P CB 0.108 31.410 31.700 -0.663 0.000 0.788 293 F N -1.409 118.831 119.950 0.482 0.000 2.613 293 F HA 0.355 4.920 4.527 0.064 0.000 0.342 293 F C 0.890 176.809 175.800 0.198 0.000 1.066 293 F CA -1.710 56.522 58.000 0.388 0.000 1.002 293 F CB 0.036 39.327 39.000 0.485 0.000 1.319 293 F HN -0.384 nan 8.300 nan 0.000 0.495 294 N N 2.765 121.616 118.700 0.251 0.000 2.406 294 N HA 0.110 4.899 4.740 0.083 0.000 0.265 294 N C -2.046 173.280 175.510 -0.306 0.000 1.203 294 N CA -1.329 51.702 53.050 -0.033 0.000 0.945 294 N CB 0.835 39.337 38.487 0.026 0.000 1.165 294 N HN 0.133 nan 8.380 nan 0.000 0.485 295 P HA -0.046 nan 4.420 nan 0.000 0.226 295 P C 0.136 176.989 177.300 -0.746 0.000 1.146 295 P CA 1.063 63.555 63.100 -1.013 0.000 0.773 295 P CB 0.022 30.933 31.700 -1.314 0.000 0.772 296 F N -1.978 117.845 119.950 -0.210 0.000 2.678 296 F HA 0.182 4.761 4.527 0.087 0.000 0.305 296 F C 0.951 176.662 175.800 -0.149 0.000 1.090 296 F CA -1.116 56.755 58.000 -0.214 0.000 1.272 296 F CB -0.611 38.257 39.000 -0.220 0.000 1.060 296 F HN -0.146 nan 8.300 nan 0.000 0.576 297 D N 1.967 122.354 120.400 -0.022 0.000 2.382 297 D HA -0.054 4.636 4.640 0.083 0.000 0.259 297 D C 1.366 177.641 176.300 -0.041 0.000 1.224 297 D CA 0.136 54.129 54.000 -0.012 0.000 0.894 297 D CB 1.039 41.824 40.800 -0.024 0.000 1.127 297 D HN 0.121 nan 8.370 nan 0.000 0.487 298 L N 4.508 125.730 121.223 -0.003 0.000 2.265 298 L HA -0.124 4.265 4.340 0.083 0.000 0.215 298 L C 2.213 179.051 176.870 -0.054 0.000 1.117 298 L CA 1.786 56.614 54.840 -0.020 0.000 0.782 298 L CB -0.788 41.312 42.059 0.068 0.000 0.914 298 L HN 0.628 nan 8.230 nan 0.000 0.441 299 T N -4.002 110.527 114.554 -0.041 0.000 3.272 299 T HA 0.179 4.579 4.350 0.083 0.000 0.250 299 T C 0.535 175.226 174.700 -0.016 0.000 1.082 299 T CA -0.221 61.850 62.100 -0.048 0.000 0.968 299 T CB -0.155 68.679 68.868 -0.056 0.000 1.015 299 T HN 0.004 nan 8.240 nan 0.000 0.563 300 K N 0.962 121.329 120.400 -0.056 0.000 2.395 300 K HA 0.721 5.090 4.320 0.083 0.000 0.247 300 K C -0.754 175.859 176.600 0.022 0.000 0.973 300 K CA -0.840 55.429 56.287 -0.030 0.000 0.828 300 K CB 2.520 34.964 32.500 -0.092 0.000 1.272 300 K HN 0.136 nan 8.250 nan 0.000 0.439 301 V N -1.887 118.124 119.914 0.162 0.000 2.919 301 V HA 0.623 4.793 4.120 0.083 0.000 0.316 301 V C -1.117 175.293 176.094 0.527 0.000 1.077 301 V CA -0.992 61.434 62.300 0.209 0.000 0.977 301 V CB 1.517 33.464 31.823 0.206 0.000 1.039 301 V HN 0.599 nan 8.190 nan 0.000 0.441 302 W N 1.925 123.393 121.300 0.280 0.000 2.316 302 W HA 0.543 5.249 4.660 0.077 0.000 0.339 302 W C -2.467 174.324 176.519 0.453 0.000 1.002 302 W CA -2.837 54.747 57.345 0.399 0.000 1.465 302 W CB -0.154 29.428 29.460 0.203 0.000 1.300 302 W HN 0.404 nan 8.180 nan 0.000 0.378 303 P HA -0.129 nan 4.420 nan 0.000 0.259 303 P C 1.172 178.745 177.300 0.455 0.000 1.163 303 P CA 0.984 64.325 63.100 0.401 0.000 0.760 303 P CB 0.365 32.220 31.700 0.259 0.000 0.762 304 H N 2.305 121.503 119.070 0.213 0.000 2.390 304 H HA -0.194 4.415 4.556 0.088 0.000 0.298 304 H C 2.131 177.510 175.328 0.085 0.000 1.106 304 H CA 0.951 57.084 56.048 0.142 0.000 1.297 304 H CB -0.271 29.533 29.762 0.069 0.000 1.375 304 H HN 0.600 nan 8.280 nan 0.000 0.509 305 G N 1.313 110.229 108.800 0.192 0.000 2.628 305 G HA2 -0.306 3.704 3.960 0.083 0.000 0.217 305 G HA3 -0.306 3.704 3.960 0.083 0.000 0.217 305 G C 1.238 176.116 174.900 -0.036 0.000 1.240 305 G CA 1.387 46.525 45.100 0.064 0.000 0.792 305 G HN 0.428 nan 8.290 nan 0.000 0.593 306 D N -0.452 119.869 120.400 -0.132 0.000 2.144 306 D HA -0.037 4.653 4.640 0.083 0.000 0.200 306 D C 0.154 176.047 176.300 -0.679 0.000 0.978 306 D CA 0.860 54.587 54.000 -0.455 0.000 0.833 306 D CB -0.069 40.344 40.800 -0.643 0.000 0.961 306 D HN 0.404 nan 8.370 nan 0.000 0.470 307 Y N 0.835 121.193 120.300 0.098 0.000 2.842 307 Y HA 0.341 4.939 4.550 0.080 0.000 0.334 307 Y C -2.274 173.690 175.900 0.108 0.000 1.019 307 Y CA -2.717 55.449 58.100 0.110 0.000 1.258 307 Y CB 1.202 39.769 38.460 0.178 0.000 1.106 307 Y HN -0.170 nan 8.280 nan 0.000 0.545 308 P HA 0.086 nan 4.420 nan 0.000 0.272 308 P C -0.683 176.635 177.300 0.029 0.000 1.230 308 P CA -0.313 62.809 63.100 0.038 0.000 0.788 308 P CB 0.931 32.651 31.700 0.033 0.000 0.949 309 L N 2.185 123.350 121.223 -0.098 0.000 2.375 309 L HA 0.340 4.730 4.340 0.083 0.000 0.271 309 L C 0.168 177.111 176.870 0.122 0.000 1.107 309 L CA 0.139 54.954 54.840 -0.041 0.000 0.806 309 L CB 0.063 41.931 42.059 -0.318 0.000 1.146 309 L HN 0.211 nan 8.230 nan 0.000 0.447 310 I N 4.043 124.734 120.570 0.203 0.000 2.404 310 I HA 0.424 4.644 4.170 0.083 0.000 0.293 310 I C -2.225 173.968 176.117 0.127 0.000 0.992 310 I CA -2.069 59.332 61.300 0.168 0.000 1.149 310 I CB 1.549 39.636 38.000 0.144 0.000 1.315 310 I HN 0.429 nan 8.210 nan 0.000 0.446 311 P HA 0.151 nan 4.420 nan 0.000 0.276 311 P C 0.070 177.024 177.300 -0.576 0.000 1.235 311 P CA 0.016 62.756 63.100 -0.600 0.000 0.772 311 P CB 2.034 33.274 31.700 -0.767 0.000 0.871 312 V N 2.771 122.476 119.914 -0.349 0.000 2.735 312 V HA 0.421 4.591 4.120 0.083 0.000 0.234 312 V C 1.242 177.364 176.094 0.047 0.000 1.121 312 V CA 1.650 63.897 62.300 -0.088 0.000 1.160 312 V CB -0.288 31.560 31.823 0.042 0.000 0.908 312 V HN 0.844 nan 8.190 nan 0.000 0.495 313 G N -0.538 108.299 108.800 0.062 0.000 2.650 313 G HA2 0.550 4.560 3.960 0.083 0.000 0.310 313 G HA3 0.550 4.560 3.960 0.083 0.000 0.310 313 G C -1.760 173.139 174.900 -0.002 0.000 1.270 313 G CA -0.457 44.626 45.100 -0.028 0.000 0.810 313 G HN 0.150 nan 8.290 nan 0.000 0.493 314 K N -0.698 119.648 120.400 -0.090 0.000 2.328 314 K HA 0.760 5.130 4.320 0.083 0.000 0.246 314 K C -1.103 175.623 176.600 0.210 0.000 0.955 314 K CA -0.628 55.718 56.287 0.098 0.000 0.817 314 K CB 1.786 34.350 32.500 0.107 0.000 1.208 314 K HN 0.261 nan 8.250 nan 0.000 0.432 315 L N 4.030 125.449 121.223 0.327 0.000 2.337 315 L HA 0.428 4.817 4.340 0.083 0.000 0.269 315 L C -1.138 175.913 176.870 0.301 0.000 1.018 315 L CA -1.065 53.993 54.840 0.364 0.000 0.876 315 L CB 1.471 43.767 42.059 0.395 0.000 1.236 315 L HN 0.313 nan 8.230 nan 0.000 0.436 316 V N 4.524 124.434 119.914 -0.008 0.000 2.435 316 V HA 0.408 4.578 4.120 0.083 0.000 0.290 316 V C 0.119 176.104 176.094 -0.181 0.000 1.030 316 V CA -0.449 61.736 62.300 -0.191 0.000 0.881 316 V CB 2.146 33.535 31.823 -0.723 0.000 0.983 316 V HN 0.497 nan 8.190 nan 0.000 0.445 317 L N 5.195 126.425 121.223 0.011 0.000 2.301 317 L HA 0.444 4.834 4.340 0.083 0.000 0.278 317 L C 0.317 177.123 176.870 -0.106 0.000 1.022 317 L CA -0.334 54.522 54.840 0.026 0.000 0.854 317 L CB 0.904 43.090 42.059 0.213 0.000 1.226 317 L HN 0.884 nan 8.230 nan 0.000 0.429 318 N N 1.856 120.374 118.700 -0.304 0.000 2.200 318 N HA 0.117 4.907 4.740 0.083 0.000 0.224 318 N C 0.045 175.368 175.510 -0.312 0.000 1.179 318 N CA -0.615 52.007 53.050 -0.713 0.000 0.877 318 N CB 0.603 38.441 38.487 -1.082 0.000 1.072 318 N HN 0.490 nan 8.380 nan 0.000 0.519 319 R N -0.053 120.410 120.500 -0.062 0.000 2.686 319 R HA 0.438 4.827 4.340 0.083 0.000 0.283 319 R C -1.590 174.781 176.300 0.119 0.000 0.978 319 R CA -0.652 55.484 56.100 0.059 0.000 0.897 319 R CB 0.927 31.309 30.300 0.137 0.000 1.192 319 R HN -0.046 nan 8.270 nan 0.000 0.457 320 N N 3.141 121.912 118.700 0.117 0.000 2.456 320 N HA 0.440 5.230 4.740 0.083 0.000 0.296 320 N C -2.502 173.195 175.510 0.312 0.000 1.102 320 N CA -1.789 51.352 53.050 0.151 0.000 0.924 320 N CB 1.684 40.145 38.487 -0.044 0.000 1.186 320 N HN 0.490 nan 8.380 nan 0.000 0.492 321 P HA 0.046 nan 4.420 nan 0.000 0.271 321 P C 0.752 178.283 177.300 0.385 0.000 1.220 321 P CA -0.170 63.178 63.100 0.415 0.000 0.768 321 P CB 1.064 32.942 31.700 0.297 0.000 0.848 322 V N 2.600 122.705 119.914 0.320 0.000 2.239 322 V HA -0.074 4.096 4.120 0.083 0.000 0.242 322 V C 1.376 177.621 176.094 0.252 0.000 1.038 322 V CA 1.496 63.960 62.300 0.274 0.000 1.002 322 V CB -0.688 31.264 31.823 0.214 0.000 0.641 322 V HN 0.695 nan 8.190 nan 0.000 0.449 323 N N -1.042 117.796 118.700 0.230 0.000 2.444 323 N HA 0.088 4.877 4.740 0.083 0.000 0.262 323 N C 0.412 176.082 175.510 0.266 0.000 0.974 323 N CA -0.323 52.861 53.050 0.223 0.000 0.933 323 N CB 1.656 40.255 38.487 0.187 0.000 1.137 323 N HN 0.347 nan 8.380 nan 0.000 0.498 324 Y N 4.989 125.386 120.300 0.162 0.000 2.145 324 Y HA -0.213 4.387 4.550 0.083 0.000 0.286 324 Y C 1.705 177.708 175.900 0.171 0.000 1.145 324 Y CA 1.659 59.852 58.100 0.154 0.000 1.148 324 Y CB -0.183 38.344 38.460 0.112 0.000 0.981 324 Y HN 0.658 nan 8.280 nan 0.000 0.507 325 F N 0.441 120.528 119.950 0.229 0.000 2.075 325 F HA -0.190 4.387 4.527 0.083 0.000 0.297 325 F C 2.370 178.180 175.800 0.016 0.000 1.113 325 F CA 1.923 59.996 58.000 0.120 0.000 1.218 325 F CB -0.834 38.248 39.000 0.136 0.000 0.984 325 F HN 0.065 nan 8.300 nan 0.000 0.472 326 A N -0.362 122.612 122.820 0.256 0.000 1.972 326 A HA -0.170 4.200 4.320 0.083 0.000 0.219 326 A C 1.978 179.558 177.584 -0.006 0.000 1.169 326 A CA 1.998 54.105 52.037 0.117 0.000 0.635 326 A CB -0.662 18.447 19.000 0.183 0.000 0.810 326 A HN 0.616 nan 8.150 nan 0.000 0.446 327 E N -1.351 118.865 120.200 0.027 0.000 2.389 327 E HA 0.103 4.502 4.350 0.083 0.000 0.199 327 E C 1.488 178.093 176.600 0.009 0.000 0.978 327 E CA 0.628 57.096 56.400 0.115 0.000 0.912 327 E CB 0.434 30.335 29.700 0.335 0.000 0.907 327 E HN 0.428 nan 8.360 nan 0.000 0.494 328 V N 0.246 119.984 119.914 -0.294 0.000 2.735 328 V HA -0.040 4.130 4.120 0.083 0.000 0.234 328 V C 2.049 177.858 176.094 -0.475 0.000 1.121 328 V CA 0.734 62.732 62.300 -0.503 0.000 1.160 328 V CB -0.284 30.893 31.823 -1.076 0.000 0.908 328 V HN 0.001 nan 8.190 nan 0.000 0.495 329 E N 1.068 120.923 120.200 -0.575 0.000 2.130 329 E HA -0.270 4.129 4.350 0.083 0.000 0.196 329 E C 2.125 178.469 176.600 -0.428 0.000 0.998 329 E CA 1.862 58.023 56.400 -0.398 0.000 0.806 329 E CB -0.251 29.214 29.700 -0.392 0.000 0.738 329 E HN 0.644 nan 8.360 nan 0.000 0.459 330 Q N -0.644 118.857 119.800 -0.498 0.000 2.424 330 Q HA 0.124 4.514 4.340 0.083 0.000 0.204 330 Q C 0.210 176.017 176.000 -0.322 0.000 0.933 330 Q CA -0.283 55.280 55.803 -0.401 0.000 0.929 330 Q CB 0.201 28.716 28.738 -0.370 0.000 1.037 330 Q HN 0.292 nan 8.270 nan 0.000 0.511 331 L N 1.123 122.152 121.223 -0.323 0.000 2.514 331 L HA 0.013 4.403 4.340 0.083 0.000 0.280 331 L C -0.338 176.199 176.870 -0.555 0.000 1.223 331 L CA -0.244 54.332 54.840 -0.440 0.000 0.864 331 L CB 0.448 42.232 42.059 -0.458 0.000 1.118 331 L HN 0.047 nan 8.230 nan 0.000 0.494 332 A N 5.088 127.460 122.820 -0.748 0.000 2.446 332 A HA 0.625 4.995 4.320 0.083 0.000 0.282 332 A C -1.190 176.045 177.584 -0.582 0.000 1.102 332 A CA -0.486 51.068 52.037 -0.804 0.000 0.737 332 A CB 0.556 18.805 19.000 -1.252 0.000 1.212 332 A HN 0.469 nan 8.150 nan 0.000 0.434 333 F N 1.708 121.683 119.950 0.041 0.000 2.404 333 F HA 0.431 5.009 4.527 0.084 0.000 0.354 333 F C -0.067 175.846 175.800 0.188 0.000 1.122 333 F CA -0.612 57.407 58.000 0.031 0.000 1.080 333 F CB 1.680 40.614 39.000 -0.110 0.000 1.131 333 F HN 0.423 nan 8.300 nan 0.000 0.471 334 D N 5.623 126.162 120.400 0.231 0.000 2.414 334 D HA 0.210 4.900 4.640 0.083 0.000 0.232 334 D C -1.936 174.316 176.300 -0.080 0.000 1.070 334 D CA -1.457 52.624 54.000 0.134 0.000 0.839 334 D CB 1.981 42.915 40.800 0.223 0.000 1.079 334 D HN 0.193 nan 8.370 nan 0.000 0.521 335 P HA -0.169 nan 4.420 nan 0.000 0.220 335 P C 1.326 178.585 177.300 -0.068 0.000 1.144 335 P CA 1.032 63.984 63.100 -0.246 0.000 0.800 335 P CB 0.205 31.679 31.700 -0.378 0.000 0.772 336 S N -2.298 113.386 115.700 -0.027 0.000 2.561 336 S HA -0.027 4.493 4.470 0.083 0.000 0.225 336 S C 0.912 175.527 174.600 0.026 0.000 0.977 336 S CA 0.103 58.316 58.200 0.023 0.000 0.926 336 S CB -1.236 61.995 63.200 0.051 0.000 0.769 336 S HN 0.224 nan 8.310 nan 0.000 0.533 337 N N 1.885 120.600 118.700 0.026 0.000 3.245 337 N HA 0.285 5.074 4.740 0.083 0.000 0.296 337 N C -0.977 174.577 175.510 0.073 0.000 1.254 337 N CA -0.083 52.984 53.050 0.028 0.000 1.190 337 N CB 0.027 38.521 38.487 0.013 0.000 1.460 337 N HN 0.442 nan 8.380 nan 0.000 0.538 338 M N 1.432 121.038 119.600 0.011 0.000 2.180 338 M HA 0.413 4.943 4.480 0.083 0.000 0.350 338 M C -2.337 173.845 176.300 -0.196 0.000 1.125 338 M CA -1.892 53.349 55.300 -0.098 0.000 1.031 338 M CB 1.234 33.771 32.600 -0.106 0.000 1.623 338 M HN 0.025 nan 8.290 nan 0.000 0.451 339 P HA 0.310 nan 4.420 nan 0.000 0.274 339 P C -2.623 174.522 177.300 -0.257 0.000 1.256 339 P CA -1.308 61.624 63.100 -0.281 0.000 0.795 339 P CB -0.581 30.907 31.700 -0.352 0.000 1.038 340 P HA 0.113 nan 4.420 nan 0.000 0.263 340 P C 0.885 178.091 177.300 -0.157 0.000 1.195 340 P CA 1.293 64.318 63.100 -0.125 0.000 0.762 340 P CB -0.136 31.511 31.700 -0.089 0.000 0.799 341 G N 2.761 111.494 108.800 -0.112 0.000 2.428 341 G HA2 -0.148 3.862 3.960 0.083 0.000 0.199 341 G HA3 -0.148 3.862 3.960 0.083 0.000 0.199 341 G C -0.128 174.718 174.900 -0.091 0.000 1.005 341 G CA -0.422 44.621 45.100 -0.094 0.000 0.671 341 G HN 0.468 nan 8.290 nan 0.000 0.485 342 I N 1.511 121.969 120.570 -0.187 0.000 2.465 342 I HA 0.652 4.872 4.170 0.083 0.000 0.291 342 I C -0.368 175.710 176.117 -0.064 0.000 1.014 342 I CA -0.683 60.522 61.300 -0.159 0.000 1.093 342 I CB 1.981 39.706 38.000 -0.458 0.000 1.267 342 I HN 0.110 nan 8.210 nan 0.000 0.431 343 E N 6.722 126.967 120.200 0.075 0.000 2.393 343 E HA 0.473 4.873 4.350 0.083 0.000 0.273 343 E C -2.564 174.188 176.600 0.254 0.000 0.918 343 E CA -1.809 54.671 56.400 0.133 0.000 0.773 343 E CB 2.764 32.565 29.700 0.168 0.000 1.275 343 E HN 0.274 nan 8.360 nan 0.000 0.451 344 P HA 0.030 nan 4.420 nan 0.000 0.286 344 P C -0.607 176.820 177.300 0.212 0.000 1.293 344 P CA -0.272 63.006 63.100 0.297 0.000 0.770 344 P CB 0.681 32.470 31.700 0.148 0.000 1.206 345 S N -2.450 113.273 115.700 0.038 0.000 2.671 345 S HA 0.540 5.060 4.470 0.083 0.000 0.299 345 S C -2.306 172.067 174.600 -0.378 0.000 1.116 345 S CA -1.540 56.555 58.200 -0.174 0.000 0.912 345 S CB 1.056 64.097 63.200 -0.265 0.000 1.130 345 S HN 0.137 nan 8.310 nan 0.000 0.501 346 P HA 0.053 nan 4.420 nan 0.000 0.236 346 P C -0.186 176.832 177.300 -0.471 0.000 1.172 346 P CA 0.384 63.100 63.100 -0.640 0.000 0.759 346 P CB -0.317 30.894 31.700 -0.816 0.000 0.843 347 D N 0.840 120.994 120.400 -0.409 0.000 2.661 347 D HA -0.126 4.564 4.640 0.083 0.000 0.244 347 D C 1.104 177.294 176.300 -0.183 0.000 1.196 347 D CA 0.591 54.486 54.000 -0.174 0.000 0.881 347 D CB 0.577 41.256 40.800 -0.201 0.000 1.141 347 D HN 0.087 nan 8.370 nan 0.000 0.530 348 K N 3.530 123.870 120.400 -0.099 0.000 2.034 348 K HA -0.218 4.151 4.320 0.083 0.000 0.214 348 K C 2.137 178.685 176.600 -0.087 0.000 1.051 348 K CA 1.213 57.455 56.287 -0.075 0.000 0.931 348 K CB -0.088 32.406 32.500 -0.011 0.000 0.715 348 K HN 0.503 nan 8.250 nan 0.000 0.446 349 M N 0.605 120.167 119.600 -0.065 0.000 2.163 349 M HA -0.214 4.316 4.480 0.083 0.000 0.258 349 M C 2.404 178.558 176.300 -0.243 0.000 1.071 349 M CA 1.468 56.729 55.300 -0.064 0.000 1.093 349 M CB -1.237 31.406 32.600 0.072 0.000 1.285 349 M HN 0.196 nan 8.290 nan 0.000 0.420 350 L N 1.005 121.856 121.223 -0.619 0.000 2.013 350 L HA -0.241 4.148 4.340 0.083 0.000 0.212 350 L C 2.476 179.162 176.870 -0.307 0.000 1.073 350 L CA 1.954 56.312 54.840 -0.804 0.000 0.753 350 L CB -1.021 40.456 42.059 -0.969 0.000 0.890 350 L HN 0.350 nan 8.230 nan 0.000 0.432 351 Q N -0.030 119.634 119.800 -0.226 0.000 2.118 351 Q HA -0.220 4.170 4.340 0.083 0.000 0.211 351 Q C 2.145 178.117 176.000 -0.047 0.000 0.998 351 Q CA 2.025 57.755 55.803 -0.121 0.000 0.872 351 Q CB -1.104 27.558 28.738 -0.127 0.000 0.925 351 Q HN 0.726 nan 8.270 nan 0.000 0.414 352 G N 0.443 109.220 108.800 -0.038 0.000 2.408 352 G HA2 -0.243 3.766 3.960 0.083 0.000 0.217 352 G HA3 -0.243 3.766 3.960 0.083 0.000 0.217 352 G C 1.490 176.446 174.900 0.092 0.000 1.150 352 G CA 0.452 45.578 45.100 0.043 0.000 0.776 352 G HN 0.301 nan 8.290 nan 0.000 0.542 353 R N -0.147 120.372 120.500 0.033 0.000 2.193 353 R HA 0.103 4.493 4.340 0.083 0.000 0.229 353 R C 2.431 178.823 176.300 0.153 0.000 1.110 353 R CA 0.433 56.615 56.100 0.137 0.000 0.988 353 R CB -0.385 29.961 30.300 0.077 0.000 0.871 353 R HN 0.341 nan 8.270 nan 0.000 0.458 354 L N -0.295 120.977 121.223 0.082 0.000 2.127 354 L HA -0.197 4.192 4.340 0.083 0.000 0.211 354 L C 2.196 179.166 176.870 0.167 0.000 1.089 354 L CA 1.125 56.020 54.840 0.092 0.000 0.757 354 L CB -0.359 41.739 42.059 0.066 0.000 0.899 354 L HN 0.169 nan 8.230 nan 0.000 0.434 355 F N 0.408 120.382 119.950 0.040 0.000 2.220 355 F HA 0.090 4.667 4.527 0.082 0.000 0.290 355 F C 2.399 178.216 175.800 0.028 0.000 1.080 355 F CA 0.729 58.748 58.000 0.031 0.000 1.318 355 F CB -0.440 38.563 39.000 0.006 0.000 1.063 355 F HN -0.070 nan 8.300 nan 0.000 0.498 356 A N 0.215 122.826 122.820 -0.348 0.000 1.865 356 A HA -0.200 4.169 4.320 0.083 0.000 0.217 356 A C 2.080 179.345 177.584 -0.531 0.000 1.191 356 A CA 1.991 53.685 52.037 -0.571 0.000 0.623 356 A CB -1.651 17.133 19.000 -0.361 0.000 0.826 356 A HN 0.526 nan 8.150 nan 0.000 0.444 357 Y N 0.184 120.259 120.300 -0.376 0.000 2.070 357 Y HA -0.131 4.469 4.550 0.082 0.000 0.280 357 Y C -0.054 175.488 175.900 -0.597 0.000 1.148 357 Y CA 2.207 60.005 58.100 -0.502 0.000 1.125 357 Y CB -1.895 36.413 38.460 -0.253 0.000 0.975 357 Y HN 0.297 nan 8.280 nan 0.000 0.492 358 P HA -0.115 nan 4.420 nan 0.000 0.218 358 P C 0.960 178.189 177.300 -0.117 0.000 1.149 358 P CA 2.025 65.172 63.100 0.079 0.000 0.817 358 P CB -0.012 31.815 31.700 0.212 0.000 0.785 359 D N -1.228 118.998 120.400 -0.290 0.000 2.092 359 D HA -0.173 4.517 4.640 0.083 0.000 0.193 359 D C 2.036 178.165 176.300 -0.285 0.000 0.994 359 D CA 1.792 55.579 54.000 -0.354 0.000 0.828 359 D CB -0.809 39.462 40.800 -0.882 0.000 0.963 359 D HN -0.029 nan 8.370 nan 0.000 0.450 360 T N -1.976 112.343 114.554 -0.393 0.000 2.951 360 T HA -0.100 4.300 4.350 0.083 0.000 0.268 360 T C 1.570 176.130 174.700 -0.233 0.000 1.073 360 T CA 1.255 63.186 62.100 -0.281 0.000 1.134 360 T CB -0.428 68.226 68.868 -0.358 0.000 0.884 360 T HN 0.334 nan 8.240 nan 0.000 0.479 361 H N -0.081 118.758 119.070 -0.385 0.000 2.423 361 H HA 0.081 4.686 4.556 0.083 0.000 0.297 361 H C 2.661 177.616 175.328 -0.621 0.000 1.075 361 H CA 0.895 56.526 56.048 -0.695 0.000 1.342 361 H CB 0.198 29.164 29.762 -1.327 0.000 1.395 361 H HN 0.235 nan 8.280 nan 0.000 0.530 362 R N -0.448 119.922 120.500 -0.216 0.000 2.092 362 R HA -0.132 4.257 4.340 0.083 0.000 0.231 362 R C 2.274 178.584 176.300 0.016 0.000 1.119 362 R CA 1.326 57.426 56.100 -0.001 0.000 0.970 362 R CB -0.156 30.194 30.300 0.084 0.000 0.864 362 R HN 0.516 nan 8.270 nan 0.000 0.440 363 H N 0.279 119.300 119.070 -0.082 0.000 2.431 363 H HA 0.057 4.662 4.556 0.083 0.000 0.295 363 H C 2.007 177.302 175.328 -0.054 0.000 1.038 363 H CA 0.967 56.982 56.048 -0.055 0.000 1.360 363 H CB 0.309 30.035 29.762 -0.059 0.000 1.433 363 H HN 0.047 nan 8.280 nan 0.000 0.536 364 R N 0.099 120.430 120.500 -0.282 0.000 2.062 364 R HA 0.012 4.402 4.340 0.083 0.000 0.229 364 R C 2.320 178.489 176.300 -0.219 0.000 1.128 364 R CA 1.139 57.060 56.100 -0.298 0.000 0.960 364 R CB 0.193 30.422 30.300 -0.118 0.000 0.855 364 R HN 0.298 nan 8.270 nan 0.000 0.432 365 L N -1.554 119.568 121.223 -0.169 0.000 2.269 365 L HA 0.366 4.756 4.340 0.083 0.000 0.200 365 L C 0.788 177.639 176.870 -0.032 0.000 1.069 365 L CA 0.331 55.110 54.840 -0.102 0.000 0.804 365 L CB 0.421 42.416 42.059 -0.107 0.000 0.987 365 L HN 0.437 nan 8.230 nan 0.000 0.468 366 G N -1.479 107.320 108.800 -0.001 0.000 2.321 366 G HA2 0.010 4.020 3.960 0.083 0.000 0.339 366 G HA3 0.010 4.020 3.960 0.083 0.000 0.339 366 G C -2.687 172.305 174.900 0.155 0.000 1.518 366 G CA -0.754 44.380 45.100 0.057 0.000 0.994 366 G HN -0.259 nan 8.290 nan 0.000 0.668 367 P HA -0.072 nan 4.420 nan 0.000 0.218 367 P C 1.012 178.400 177.300 0.147 0.000 1.146 367 P CA 1.380 64.569 63.100 0.148 0.000 0.813 367 P CB 0.043 31.796 31.700 0.089 0.000 0.778 368 N N -1.833 116.929 118.700 0.104 0.000 2.279 368 N HA 0.033 4.823 4.740 0.083 0.000 0.226 368 N C 1.044 176.557 175.510 0.005 0.000 1.126 368 N CA -0.351 52.714 53.050 0.025 0.000 0.846 368 N CB -0.189 38.305 38.487 0.011 0.000 1.050 368 N HN 0.214 nan 8.380 nan 0.000 0.502 369 Y N -0.431 119.850 120.300 -0.033 0.000 2.193 369 Y HA -0.166 4.434 4.550 0.083 0.000 0.285 369 Y C 1.418 177.267 175.900 -0.085 0.000 1.166 369 Y CA 0.956 59.015 58.100 -0.067 0.000 1.181 369 Y CB -0.581 37.826 38.460 -0.089 0.000 0.976 369 Y HN 0.051 nan 8.280 nan 0.000 0.520 370 L N 0.445 121.178 121.223 -0.817 0.000 2.551 370 L HA -0.181 4.208 4.340 0.083 0.000 0.230 370 L C 2.139 178.854 176.870 -0.259 0.000 1.163 370 L CA 1.174 55.663 54.840 -0.586 0.000 0.826 370 L CB -0.510 41.181 42.059 -0.614 0.000 0.943 370 L HN 0.433 nan 8.230 nan 0.000 0.452 371 Q N -0.564 119.132 119.800 -0.173 0.000 2.408 371 Q HA 0.160 4.550 4.340 0.083 0.000 0.205 371 Q C 0.510 176.480 176.000 -0.050 0.000 0.919 371 Q CA -0.141 55.608 55.803 -0.089 0.000 0.932 371 Q CB 0.496 29.198 28.738 -0.061 0.000 1.058 371 Q HN 0.461 nan 8.270 nan 0.000 0.517 372 I N 2.407 122.948 120.570 -0.047 0.000 2.683 372 I HA -0.072 4.148 4.170 0.083 0.000 0.286 372 I C -1.566 174.538 176.117 -0.022 0.000 1.175 372 I CA -1.349 59.937 61.300 -0.024 0.000 1.429 372 I CB 0.569 38.553 38.000 -0.027 0.000 1.371 372 I HN -0.029 nan 8.210 nan 0.000 0.569 373 P HA -0.254 nan 4.420 nan 0.000 0.219 373 P C 1.739 179.048 177.300 0.017 0.000 1.161 373 P CA 1.177 64.281 63.100 0.006 0.000 0.909 373 P CB 0.146 31.842 31.700 -0.007 0.000 0.793 374 V N -0.372 119.535 119.914 -0.012 0.000 2.469 374 V HA -0.209 3.961 4.120 0.083 0.000 0.251 374 V C 1.705 177.819 176.094 0.033 0.000 1.064 374 V CA 2.029 64.332 62.300 0.005 0.000 1.066 374 V CB -0.931 30.890 31.823 -0.005 0.000 0.667 374 V HN 0.150 nan 8.190 nan 0.000 0.461 375 N N -1.392 117.280 118.700 -0.047 0.000 2.392 375 N HA 0.029 4.818 4.740 0.083 0.000 0.177 375 N C 0.749 176.198 175.510 -0.102 0.000 1.066 375 N CA 0.503 53.481 53.050 -0.119 0.000 0.895 375 N CB -0.218 38.185 38.487 -0.140 0.000 0.988 375 N HN 0.461 nan 8.380 nan 0.000 0.457 376 C N 3.970 123.250 119.300 -0.033 0.000 2.642 376 C HA 0.118 4.628 4.460 0.083 0.000 0.420 376 C C -1.921 173.068 174.990 -0.003 0.000 1.349 376 C CA -0.954 58.050 59.018 -0.023 0.000 1.821 376 C CB 0.072 27.827 27.740 0.024 0.000 2.637 376 C HN 0.229 nan 8.230 nan 0.000 0.605 377 P HA 0.136 nan 4.420 nan 0.000 0.231 377 P C -0.112 177.207 177.300 0.032 0.000 1.811 377 P CA -0.092 62.980 63.100 -0.047 0.000 1.051 377 P CB -0.560 31.098 31.700 -0.070 0.000 1.951 378 Y N 1.209 121.565 120.300 0.093 0.000 2.651 378 Y HA -0.037 4.562 4.550 0.083 0.000 0.296 378 Y C 1.568 177.474 175.900 0.010 0.000 1.150 378 Y CA 0.433 58.539 58.100 0.009 0.000 1.348 378 Y CB -0.958 37.464 38.460 -0.063 0.000 0.983 378 Y HN -0.025 nan 8.280 nan 0.000 0.555 379 R N 1.047 121.731 120.500 0.307 0.000 2.090 379 R HA 0.338 4.727 4.340 0.083 0.000 0.219 379 R C 1.060 177.429 176.300 0.116 0.000 1.100 379 R CA 0.824 57.076 56.100 0.254 0.000 0.991 379 R CB -0.600 29.820 30.300 0.200 0.000 0.893 379 R HN 0.396 nan 8.270 nan 0.000 0.443 380 A N 1.558 124.416 122.820 0.064 0.000 2.252 380 A HA 0.505 4.875 4.320 0.083 0.000 0.305 380 A C -0.293 177.301 177.584 0.017 0.000 1.097 380 A CA -0.487 51.564 52.037 0.023 0.000 0.849 380 A CB 0.648 19.643 19.000 -0.008 0.000 1.142 380 A HN 0.113 nan 8.150 nan 0.000 0.499 381 R N 0.612 121.110 120.500 -0.004 0.000 2.265 381 R HA 0.484 4.874 4.340 0.083 0.000 0.328 381 R C -1.620 174.657 176.300 -0.038 0.000 0.969 381 R CA -0.180 55.911 56.100 -0.015 0.000 0.832 381 R CB 0.499 30.788 30.300 -0.017 0.000 1.139 381 R HN 0.363 nan 8.270 nan 0.000 0.457 382 V N 4.358 124.245 119.914 -0.044 0.000 2.415 382 V HA 0.541 4.711 4.120 0.083 0.000 0.267 382 V C 0.003 176.043 176.094 -0.090 0.000 1.042 382 V CA 0.222 62.482 62.300 -0.068 0.000 1.000 382 V CB 0.574 32.355 31.823 -0.069 0.000 1.015 382 V HN 0.896 nan 8.190 nan 0.000 0.478 383 A N 5.501 128.252 122.820 -0.115 0.000 2.414 383 A HA 0.861 5.231 4.320 0.083 0.000 0.286 383 A C -0.421 177.020 177.584 -0.240 0.000 1.073 383 A CA -0.623 51.312 52.037 -0.170 0.000 0.727 383 A CB 1.302 20.214 19.000 -0.147 0.000 1.215 383 A HN 0.995 nan 8.150 nan 0.000 0.430 384 N N -0.347 118.151 118.700 -0.337 0.000 3.449 384 N HA 0.329 5.119 4.740 0.083 0.000 0.312 384 N C -1.041 174.104 175.510 -0.608 0.000 1.557 384 N CA -0.662 52.133 53.050 -0.424 0.000 0.864 384 N CB 0.259 38.641 38.487 -0.177 0.000 1.799 384 N HN 0.207 nan 8.380 nan 0.000 0.554 385 Y N -0.598 119.659 120.300 -0.072 0.000 2.708 385 Y HA 0.412 5.012 4.550 0.083 0.000 0.287 385 Y C -0.090 175.811 175.900 0.002 0.000 1.145 385 Y CA -0.416 57.670 58.100 -0.023 0.000 1.249 385 Y CB 0.234 38.696 38.460 0.002 0.000 1.152 385 Y HN 0.234 nan 8.280 nan 0.000 0.532 386 Q N 1.067 120.890 119.800 0.040 0.000 2.241 386 Q HA 0.562 4.952 4.340 0.083 0.000 0.254 386 Q C -0.129 175.882 176.000 0.018 0.000 0.917 386 Q CA -0.736 55.091 55.803 0.040 0.000 0.919 386 Q CB 1.626 30.372 28.738 0.012 0.000 1.237 386 Q HN 0.186 nan 8.270 nan 0.000 0.434 387 R N 1.380 121.900 120.500 0.033 0.000 2.885 387 R HA 0.381 4.770 4.340 0.083 0.000 0.260 387 R C -0.505 175.807 176.300 0.021 0.000 1.107 387 R CA -0.700 55.413 56.100 0.022 0.000 0.978 387 R CB 0.703 31.024 30.300 0.035 0.000 1.227 387 R HN 0.678 nan 8.270 nan 0.000 0.473 388 D N -0.062 120.347 120.400 0.016 0.000 3.321 388 D HA -0.206 4.484 4.640 0.083 0.000 0.178 388 D C 0.272 176.582 176.300 0.016 0.000 1.208 388 D CA 2.362 56.372 54.000 0.017 0.000 1.074 388 D CB -1.124 39.690 40.800 0.022 0.000 0.560 388 D HN 0.939 nan 8.370 nan 0.000 0.618 389 G N -1.014 107.800 108.800 0.022 0.000 2.777 389 G HA2 0.136 4.146 3.960 0.083 0.000 0.686 389 G HA3 0.136 4.146 3.960 0.083 0.000 0.686 389 G C -2.699 172.215 174.900 0.024 0.000 1.177 389 G CA -0.388 44.728 45.100 0.027 0.000 0.775 389 G HN 0.519 nan 8.290 nan 0.000 0.613 390 P HA 0.231 nan 4.420 nan 0.000 0.267 390 P C 0.870 178.184 177.300 0.023 0.000 1.200 390 P CA 0.274 63.388 63.100 0.024 0.000 0.772 390 P CB 0.383 32.099 31.700 0.026 0.000 0.855 391 M N -1.439 118.172 119.600 0.019 0.000 2.253 391 M HA -0.168 4.362 4.480 0.083 0.000 0.195 391 M C -0.269 176.039 176.300 0.014 0.000 0.512 391 M CA 0.201 55.513 55.300 0.019 0.000 0.442 391 M CB -2.508 30.106 32.600 0.024 0.000 1.189 391 M HN 0.405 nan 8.290 nan 0.000 0.923 392 C N 2.761 122.067 119.300 0.010 0.000 2.540 392 C HA 0.386 4.896 4.460 0.083 0.000 0.377 392 C C 1.013 176.003 174.990 0.001 0.000 1.274 392 C CA -0.509 58.511 59.018 0.003 0.000 1.718 392 C CB -0.252 27.489 27.740 0.002 0.000 2.391 392 C HN 0.553 nan 8.230 nan 0.000 0.565 393 M N 5.550 125.148 119.600 -0.004 0.000 2.363 393 M HA 0.506 5.035 4.480 0.083 0.000 0.280 393 M C 0.704 176.998 176.300 -0.010 0.000 1.182 393 M CA -0.385 54.913 55.300 -0.004 0.000 0.974 393 M CB 0.384 32.982 32.600 -0.004 0.000 1.452 393 M HN 0.842 nan 8.290 nan 0.000 0.507 394 M N 0.430 120.024 119.600 -0.010 0.000 7.319 394 M HA -0.288 4.241 4.480 0.083 0.000 0.142 394 M C 0.340 176.632 176.300 -0.013 0.000 0.480 394 M CA 1.838 57.130 55.300 -0.013 0.000 1.311 394 M CB -1.014 31.574 32.600 -0.020 0.000 0.421 394 M HN 0.870 nan 8.290 nan 0.000 0.209 395 D N -0.225 120.166 120.400 -0.016 0.000 2.369 395 D HA 0.134 4.824 4.640 0.083 0.000 0.211 395 D C 0.338 176.628 176.300 -0.016 0.000 1.077 395 D CA 0.692 54.684 54.000 -0.015 0.000 0.842 395 D CB -0.254 40.536 40.800 -0.016 0.000 0.947 395 D HN 0.681 nan 8.370 nan 0.000 0.509 396 N N 1.265 119.953 118.700 -0.020 0.000 2.754 396 N HA -0.264 4.526 4.740 0.083 0.000 0.248 396 N C -0.525 174.968 175.510 -0.028 0.000 1.093 396 N CA 1.082 54.119 53.050 -0.021 0.000 0.699 396 N CB -1.692 36.789 38.487 -0.010 0.000 1.016 396 N HN 0.382 nan 8.380 nan 0.000 0.552 397 Q N -2.491 117.286 119.800 -0.039 0.000 2.480 397 Q HA -0.201 4.189 4.340 0.083 0.000 0.265 397 Q C 1.123 177.102 176.000 -0.034 0.000 1.072 397 Q CA 1.918 57.691 55.803 -0.051 0.000 1.018 397 Q CB -1.423 27.268 28.738 -0.078 0.000 1.433 397 Q HN 1.013 nan 8.270 nan 0.000 0.513 398 G N -1.113 107.673 108.800 -0.022 0.000 2.632 398 G HA2 -0.359 3.651 3.960 0.083 0.000 0.322 398 G HA3 -0.359 3.651 3.960 0.083 0.000 0.322 398 G C 0.567 175.462 174.900 -0.009 0.000 1.326 398 G CA 0.207 45.299 45.100 -0.014 0.000 0.986 398 G HN 0.990 nan 8.290 nan 0.000 0.541 399 G N 0.381 109.177 108.800 -0.006 0.000 3.448 399 G HA2 0.648 4.658 3.960 0.083 0.000 0.261 399 G HA3 0.648 4.658 3.960 0.083 0.000 0.261 399 G C 0.638 175.538 174.900 -0.001 0.000 1.173 399 G CA 1.209 46.307 45.100 -0.003 0.000 0.835 399 G HN 1.630 nan 8.290 nan 0.000 0.534 400 A N 0.930 123.748 122.820 -0.004 0.000 2.425 400 A HA 0.576 4.945 4.320 0.083 0.000 0.242 400 A C -1.938 175.665 177.584 0.031 0.000 1.077 400 A CA -0.893 51.145 52.037 0.002 0.000 0.781 400 A CB 0.094 19.078 19.000 -0.026 0.000 1.020 400 A HN 0.193 nan 8.150 nan 0.000 0.494 401 P HA 0.005 nan 4.420 nan 0.000 0.264 401 P C 0.017 177.468 177.300 0.250 0.000 1.183 401 P CA 0.437 63.616 63.100 0.131 0.000 0.763 401 P CB 0.362 32.092 31.700 0.050 0.000 0.807 402 N N 1.383 120.279 118.700 0.327 0.000 2.280 402 N HA -0.018 4.772 4.740 0.083 0.000 0.192 402 N C -0.143 175.648 175.510 0.467 0.000 1.109 402 N CA -0.005 53.272 53.050 0.379 0.000 0.855 402 N CB -0.496 38.128 38.487 0.228 0.000 0.974 402 N HN 0.414 nan 8.380 nan 0.000 0.482 403 Y N -1.753 118.647 120.300 0.167 0.000 2.567 403 Y HA 0.723 5.322 4.550 0.083 0.000 0.333 403 Y C -1.238 174.443 175.900 -0.365 0.000 1.106 403 Y CA -2.377 55.692 58.100 -0.051 0.000 1.157 403 Y CB 0.672 39.118 38.460 -0.023 0.000 1.277 403 Y HN -0.038 nan 8.280 nan 0.000 0.490 404 Y N 2.984 122.945 120.300 -0.565 0.000 2.442 404 Y HA 0.603 5.203 4.550 0.083 0.000 0.330 404 Y C -2.736 172.995 175.900 -0.280 0.000 1.100 404 Y CA -2.570 55.092 58.100 -0.730 0.000 1.034 404 Y CB 1.452 39.196 38.460 -1.194 0.000 1.285 404 Y HN 0.823 nan 8.280 nan 0.000 0.440 405 P HA 0.381 nan 4.420 nan 0.000 0.274 405 P C -1.551 175.500 177.300 -0.416 0.000 1.256 405 P CA -0.304 62.270 63.100 -0.876 0.000 0.795 405 P CB 1.500 32.740 31.700 -0.767 0.000 1.038 406 N N -2.285 116.210 118.700 -0.341 0.000 2.902 406 N HA 0.389 5.178 4.740 0.083 0.000 0.268 406 N C -0.747 174.742 175.510 -0.034 0.000 1.450 406 N CA -0.895 51.987 53.050 -0.281 0.000 0.819 406 N CB 0.790 38.877 38.487 -0.667 0.000 1.540 406 N HN 0.098 nan 8.380 nan 0.000 0.545 407 S N -0.845 114.920 115.700 0.109 0.000 2.711 407 S HA 0.360 4.880 4.470 0.083 0.000 0.247 407 S C -1.075 173.293 174.600 -0.387 0.000 1.079 407 S CA -0.387 57.724 58.200 -0.149 0.000 1.050 407 S CB -0.670 62.377 63.200 -0.255 0.000 0.885 407 S HN 0.483 nan 8.310 nan 0.000 0.498 408 F N 1.209 121.156 119.950 -0.004 0.000 2.841 408 F HA 0.339 4.915 4.527 0.083 0.000 0.358 408 F C 0.817 176.627 175.800 0.017 0.000 1.261 408 F CA -0.763 57.248 58.000 0.018 0.000 1.233 408 F CB -0.133 38.892 39.000 0.042 0.000 1.008 408 F HN -0.026 nan 8.300 nan 0.000 0.507 409 S N 1.012 116.780 115.700 0.113 0.000 3.628 409 S HA -0.086 4.433 4.470 0.083 0.000 0.373 409 S C 0.283 174.944 174.600 0.102 0.000 0.968 409 S CA 0.377 58.630 58.200 0.087 0.000 1.215 409 S CB -1.308 61.931 63.200 0.065 0.000 0.912 409 S HN 0.636 nan 8.310 nan 0.000 0.495 410 A N 1.323 124.224 122.820 0.135 0.000 2.311 410 A HA 0.831 5.201 4.320 0.083 0.000 0.334 410 A C -2.243 175.424 177.584 0.138 0.000 1.139 410 A CA -2.077 50.040 52.037 0.132 0.000 0.830 410 A CB 0.225 19.364 19.000 0.233 0.000 1.234 410 A HN 0.229 nan 8.150 nan 0.000 0.483 411 P HA -0.069 nan 4.420 nan 0.000 0.264 411 P C -0.374 176.962 177.300 0.059 0.000 1.139 411 P CA 1.061 64.134 63.100 -0.046 0.000 0.754 411 P CB 0.252 31.793 31.700 -0.265 0.000 0.737 412 E N 0.414 120.647 120.200 0.054 0.000 2.299 412 E HA 0.232 4.632 4.350 0.083 0.000 0.260 412 E C 0.642 177.320 176.600 0.131 0.000 0.944 412 E CA -0.788 55.682 56.400 0.117 0.000 0.815 412 E CB 0.955 30.728 29.700 0.121 0.000 1.252 412 E HN 0.604 nan 8.360 nan 0.000 0.418 413 H N 0.144 119.274 119.070 0.100 0.000 2.041 413 H HA 0.163 4.769 4.556 0.083 0.000 0.357 413 H C -0.277 175.073 175.328 0.035 0.000 2.137 413 H CA -0.493 55.596 56.048 0.068 0.000 1.356 413 H CB 0.503 30.333 29.762 0.113 0.000 1.591 413 H HN 0.152 nan 8.280 nan 0.000 0.486 414 Q N 0.012 119.851 119.800 0.066 0.000 4.082 414 Q HA 0.147 4.537 4.340 0.083 0.000 0.180 414 Q C -2.243 173.682 176.000 -0.125 0.000 0.863 414 Q CA -1.352 54.439 55.803 -0.020 0.000 0.772 414 Q CB 1.501 30.236 28.738 -0.005 0.000 1.527 414 Q HN 0.566 nan 8.270 nan 0.000 0.441 415 P HA -0.277 nan 4.420 nan 0.000 0.218 415 P C 1.475 178.722 177.300 -0.088 0.000 1.154 415 P CA 2.292 65.281 63.100 -0.185 0.000 0.872 415 P CB 0.204 31.829 31.700 -0.125 0.000 0.790 416 S N -0.080 115.588 115.700 -0.053 0.000 2.365 416 S HA -0.179 4.341 4.470 0.083 0.000 0.225 416 S C 1.688 176.269 174.600 -0.032 0.000 1.039 416 S CA 1.278 59.459 58.200 -0.031 0.000 1.033 416 S CB -1.557 61.631 63.200 -0.020 0.000 0.887 416 S HN 0.192 nan 8.310 nan 0.000 0.447 417 A N 1.433 124.229 122.820 -0.040 0.000 3.117 417 A HA 0.631 5.001 4.320 0.083 0.000 0.255 417 A C 0.078 177.641 177.584 -0.035 0.000 1.583 417 A CA -0.428 51.587 52.037 -0.038 0.000 1.234 417 A CB -0.711 18.265 19.000 -0.040 0.000 1.076 417 A HN 0.601 nan 8.150 nan 0.000 0.653 418 L N -0.293 120.913 121.223 -0.028 0.000 2.334 418 L HA 0.475 4.865 4.340 0.083 0.000 0.270 418 L C -0.164 176.713 176.870 0.013 0.000 1.018 418 L CA -0.955 53.873 54.840 -0.020 0.000 0.811 418 L CB 1.531 43.569 42.059 -0.036 0.000 1.271 418 L HN 0.370 nan 8.230 nan 0.000 0.443 419 E N 0.780 120.994 120.200 0.023 0.000 2.415 419 E HA 0.020 4.420 4.350 0.083 0.000 0.262 419 E C -0.829 175.817 176.600 0.078 0.000 1.038 419 E CA 0.239 56.672 56.400 0.055 0.000 0.921 419 E CB 0.276 30.005 29.700 0.047 0.000 0.950 419 E HN 0.364 nan 8.360 nan 0.000 0.438 420 H N 2.133 121.232 119.070 0.048 0.000 2.690 420 H HA 0.170 4.776 4.556 0.083 0.000 0.314 420 H C -0.483 174.884 175.328 0.067 0.000 1.069 420 H CA -0.731 55.345 56.048 0.047 0.000 1.436 420 H CB 0.435 30.235 29.762 0.063 0.000 1.462 420 H HN 0.362 nan 8.280 nan 0.000 0.511 421 R N 3.684 123.859 120.500 -0.542 0.000 2.340 421 R HA 0.387 4.776 4.340 0.083 0.000 0.300 421 R C -0.725 175.223 176.300 -0.588 0.000 1.069 421 R CA -0.598 55.257 56.100 -0.408 0.000 0.984 421 R CB 0.641 30.832 30.300 -0.180 0.000 1.003 421 R HN 0.530 nan 8.270 nan 0.000 0.459 422 T N 1.016 115.434 114.554 -0.227 0.000 2.924 422 T HA 0.243 4.643 4.350 0.083 0.000 0.291 422 T C -1.166 173.480 174.700 -0.090 0.000 1.045 422 T CA -0.714 61.311 62.100 -0.125 0.000 1.015 422 T CB 1.412 70.317 68.868 0.060 0.000 1.103 422 T HN 0.677 nan 8.240 nan 0.000 0.496 423 H N 0.158 119.034 119.070 -0.325 0.000 2.492 423 H HA 0.672 5.278 4.556 0.083 0.000 0.345 423 H C -1.622 173.391 175.328 -0.526 0.000 1.136 423 H CA -0.684 55.216 56.048 -0.246 0.000 1.202 423 H CB 0.568 30.247 29.762 -0.139 0.000 1.524 423 H HN 0.435 nan 8.280 nan 0.000 0.506 424 F N 1.666 121.346 119.950 -0.450 0.000 2.599 424 F HA 0.536 5.112 4.527 0.082 0.000 0.311 424 F C -0.265 175.328 175.800 -0.344 0.000 1.076 424 F CA -0.694 57.165 58.000 -0.234 0.000 0.937 424 F CB 2.494 41.422 39.000 -0.120 0.000 1.282 424 F HN 0.473 nan 8.300 nan 0.000 0.460 425 S N 0.416 116.170 115.700 0.089 0.000 2.536 425 S HA 0.884 5.403 4.470 0.083 0.000 0.271 425 S C -0.688 173.982 174.600 0.118 0.000 1.134 425 S CA -0.000 58.244 58.200 0.074 0.000 0.897 425 S CB 1.703 64.979 63.200 0.127 0.000 1.094 425 S HN 1.395 nan 8.310 nan 0.000 0.473 426 G N 2.428 111.299 108.800 0.118 0.000 2.353 426 G HA2 0.176 4.186 3.960 0.083 0.000 0.308 426 G HA3 0.176 4.186 3.960 0.083 0.000 0.308 426 G C -2.210 172.799 174.900 0.180 0.000 1.418 426 G CA -0.948 44.249 45.100 0.162 0.000 0.966 426 G HN 0.583 nan 8.290 nan 0.000 0.638 427 D N 0.368 120.903 120.400 0.226 0.000 2.371 427 D HA 0.272 4.961 4.640 0.083 0.000 0.256 427 D C 0.827 177.216 176.300 0.148 0.000 1.193 427 D CA 0.149 54.233 54.000 0.139 0.000 0.881 427 D CB 1.846 42.688 40.800 0.071 0.000 1.143 427 D HN 0.219 nan 8.370 nan 0.000 0.473 428 V N 4.759 124.717 119.914 0.073 0.000 2.409 428 V HA -0.013 4.157 4.120 0.083 0.000 0.270 428 V C 0.698 176.754 176.094 -0.063 0.000 1.019 428 V CA 0.756 63.086 62.300 0.050 0.000 1.066 428 V CB -0.494 31.340 31.823 0.019 0.000 1.021 428 V HN 0.553 nan 8.190 nan 0.000 0.476 429 Q N 4.773 124.470 119.800 -0.172 0.000 2.737 429 Q HA 0.575 4.965 4.340 0.083 0.000 0.307 429 Q C -1.015 174.753 176.000 -0.388 0.000 0.905 429 Q CA -1.256 54.325 55.803 -0.370 0.000 0.753 429 Q CB 1.848 30.243 28.738 -0.572 0.000 1.463 429 Q HN 0.463 nan 8.270 nan 0.000 0.455 430 R N 0.884 121.191 120.500 -0.321 0.000 2.287 430 R HA 0.347 4.737 4.340 0.083 0.000 0.327 430 R C -1.106 175.086 176.300 -0.180 0.000 1.109 430 R CA -0.219 55.795 56.100 -0.144 0.000 1.013 430 R CB 0.074 30.329 30.300 -0.075 0.000 1.126 430 R HN 0.298 nan 8.270 nan 0.000 0.503 431 F N 1.584 121.539 119.950 0.008 0.000 2.438 431 F HA 0.075 4.652 4.527 0.083 0.000 0.356 431 F C 1.174 176.986 175.800 0.020 0.000 1.099 431 F CA -0.811 57.199 58.000 0.017 0.000 1.185 431 F CB 0.434 39.447 39.000 0.022 0.000 1.115 431 F HN 0.375 nan 8.300 nan 0.000 0.526 432 N N 1.611 120.415 118.700 0.174 0.000 2.400 432 N HA -0.027 4.762 4.740 0.083 0.000 0.278 432 N C 0.626 176.206 175.510 0.117 0.000 1.247 432 N CA 0.055 53.172 53.050 0.112 0.000 0.970 432 N CB 0.400 38.931 38.487 0.074 0.000 1.312 432 N HN 0.543 nan 8.380 nan 0.000 0.488 433 S N 2.046 117.810 115.700 0.106 0.000 2.634 433 S HA 0.154 4.674 4.470 0.083 0.000 0.221 433 S C 1.684 176.318 174.600 0.056 0.000 0.952 433 S CA -0.059 58.191 58.200 0.083 0.000 0.930 433 S CB 0.098 63.345 63.200 0.080 0.000 0.780 433 S HN 0.538 nan 8.310 nan 0.000 0.498 434 A N 2.688 125.537 122.820 0.048 0.000 1.940 434 A HA -0.071 4.299 4.320 0.083 0.000 0.219 434 A C 1.256 178.847 177.584 0.012 0.000 1.176 434 A CA 1.468 53.519 52.037 0.024 0.000 0.631 434 A CB -0.604 18.407 19.000 0.019 0.000 0.814 434 A HN 0.687 nan 8.150 nan 0.000 0.446 435 N N 0.390 119.105 118.700 0.025 0.000 2.538 435 N HA 0.257 5.047 4.740 0.083 0.000 0.291 435 N C -1.189 174.343 175.510 0.036 0.000 1.323 435 N CA -0.160 52.902 53.050 0.020 0.000 0.934 435 N CB 0.678 39.178 38.487 0.022 0.000 1.255 435 N HN 0.147 nan 8.380 nan 0.000 0.509 436 D N 1.281 121.704 120.400 0.039 0.000 2.856 436 D HA 0.017 4.707 4.640 0.083 0.000 0.242 436 D C -0.586 175.754 176.300 0.066 0.000 1.226 436 D CA 0.279 54.319 54.000 0.067 0.000 0.855 436 D CB -0.656 40.183 40.800 0.065 0.000 1.065 436 D HN 0.288 nan 8.370 nan 0.000 0.462 437 D N 1.200 121.631 120.400 0.052 0.000 5.167 437 D HA -0.174 4.516 4.640 0.083 0.000 0.237 437 D C -0.748 175.516 176.300 -0.061 0.000 1.278 437 D CA 0.241 54.266 54.000 0.042 0.000 1.266 437 D CB -0.363 40.549 40.800 0.187 0.000 0.704 437 D HN 0.170 nan 8.370 nan 0.000 0.350 438 N N 2.966 121.623 118.700 -0.073 0.000 2.480 438 N HA 0.217 5.007 4.740 0.083 0.000 0.281 438 N C 0.949 176.385 175.510 -0.124 0.000 1.381 438 N CA 0.478 53.453 53.050 -0.124 0.000 0.903 438 N CB 0.850 39.269 38.487 -0.113 0.000 1.274 438 N HN 0.378 nan 8.380 nan 0.000 0.505 439 V N -4.852 115.005 119.914 -0.096 0.000 3.161 439 V HA 0.146 4.316 4.120 0.083 0.000 0.228 439 V C 1.887 177.966 176.094 -0.026 0.000 1.415 439 V CA 0.314 62.581 62.300 -0.054 0.000 1.285 439 V CB -0.166 31.645 31.823 -0.020 0.000 1.100 439 V HN -0.048 nan 8.190 nan 0.000 0.478 440 T N 1.023 115.577 114.554 0.001 0.000 2.570 440 T HA -0.299 4.101 4.350 0.083 0.000 0.266 440 T C 1.934 176.643 174.700 0.015 0.000 1.071 440 T CA 2.987 65.130 62.100 0.071 0.000 1.172 440 T CB -0.446 68.566 68.868 0.240 0.000 0.864 440 T HN 0.603 nan 8.240 nan 0.000 0.421 441 Q N 0.012 119.720 119.800 -0.153 0.000 2.224 441 Q HA -0.049 4.341 4.340 0.083 0.000 0.203 441 Q C 2.503 178.346 176.000 -0.263 0.000 0.970 441 Q CA 0.940 56.598 55.803 -0.241 0.000 0.865 441 Q CB -0.184 28.256 28.738 -0.498 0.000 0.922 441 Q HN 0.407 nan 8.270 nan 0.000 0.445 442 V N 0.463 120.218 119.914 -0.264 0.000 2.453 442 V HA -0.218 3.952 4.120 0.083 0.000 0.247 442 V C 2.251 178.513 176.094 0.281 0.000 1.048 442 V CA 1.595 63.916 62.300 0.035 0.000 1.049 442 V CB -0.559 31.300 31.823 0.061 0.000 0.672 442 V HN 0.282 nan 8.190 nan 0.000 0.457 443 R N 0.760 121.380 120.500 0.199 0.000 2.091 443 R HA -0.217 4.173 4.340 0.083 0.000 0.238 443 R C 2.553 179.017 176.300 0.273 0.000 1.136 443 R CA 2.270 58.529 56.100 0.266 0.000 0.959 443 R CB -0.489 29.929 30.300 0.197 0.000 0.856 443 R HN 0.721 nan 8.270 nan 0.000 0.437 444 T N -1.762 112.921 114.554 0.214 0.000 2.777 444 T HA -0.167 4.233 4.350 0.083 0.000 0.266 444 T C 1.733 176.559 174.700 0.209 0.000 1.040 444 T CA 1.135 63.343 62.100 0.180 0.000 1.141 444 T CB -0.527 68.433 68.868 0.154 0.000 0.868 444 T HN 0.313 nan 8.240 nan 0.000 0.444 445 F N 0.983 121.026 119.950 0.154 0.000 2.095 445 F HA -0.083 4.488 4.527 0.073 0.000 0.298 445 F C 2.239 178.113 175.800 0.123 0.000 1.104 445 F CA 1.367 59.468 58.000 0.168 0.000 1.232 445 F CB -0.749 38.423 39.000 0.287 0.000 0.987 445 F HN 0.201 nan 8.300 nan 0.000 0.475 446 Y N 0.518 120.914 120.300 0.160 0.000 2.224 446 Y HA -0.177 4.409 4.550 0.060 0.000 0.289 446 Y C 1.736 177.531 175.900 -0.175 0.000 1.146 446 Y CA 2.129 60.195 58.100 -0.057 0.000 1.182 446 Y CB -0.219 38.244 38.460 0.006 0.000 0.983 446 Y HN 0.143 nan 8.280 nan 0.000 0.524 447 L N -1.490 119.678 121.223 -0.092 0.000 2.467 447 L HA 0.056 4.446 4.340 0.083 0.000 0.213 447 L C 2.167 178.940 176.870 -0.161 0.000 1.053 447 L CA 0.290 55.016 54.840 -0.190 0.000 0.847 447 L CB -0.227 41.804 42.059 -0.047 0.000 1.075 447 L HN -0.160 nan 8.230 nan 0.000 0.479 448 K N 0.216 120.561 120.400 -0.093 0.000 2.168 448 K HA 0.092 4.462 4.320 0.083 0.000 0.201 448 K C 2.055 178.575 176.600 -0.134 0.000 1.049 448 K CA 0.809 57.045 56.287 -0.084 0.000 0.974 448 K CB 0.152 32.640 32.500 -0.019 0.000 0.792 448 K HN 0.073 nan 8.250 nan 0.000 0.463 449 V N 2.120 121.922 119.914 -0.188 0.000 2.346 449 V HA -0.060 4.110 4.120 0.083 0.000 0.244 449 V C 1.595 177.467 176.094 -0.369 0.000 1.037 449 V CA 0.973 63.109 62.300 -0.272 0.000 1.029 449 V CB -0.203 31.394 31.823 -0.376 0.000 0.663 449 V HN 0.120 nan 8.190 nan 0.000 0.454 450 L N 1.417 122.347 121.223 -0.488 0.000 2.379 450 L HA 0.368 4.758 4.340 0.083 0.000 0.269 450 L C -0.038 176.629 176.870 -0.339 0.000 1.084 450 L CA -0.357 54.217 54.840 -0.443 0.000 0.802 450 L CB 1.111 42.844 42.059 -0.543 0.000 1.175 450 L HN 0.457 nan 8.230 nan 0.000 0.448 451 N N -0.639 117.897 118.700 -0.272 0.000 2.471 451 N HA 0.138 4.928 4.740 0.083 0.000 0.288 451 N C 0.326 175.695 175.510 -0.235 0.000 1.220 451 N CA -0.753 52.164 53.050 -0.223 0.000 0.893 451 N CB 0.829 39.221 38.487 -0.158 0.000 1.256 451 N HN 0.424 nan 8.380 nan 0.000 0.534 452 E N -0.245 119.834 120.200 -0.202 0.000 2.136 452 E HA -0.321 4.079 4.350 0.083 0.000 0.202 452 E C 1.320 177.827 176.600 -0.155 0.000 1.019 452 E CA 2.094 58.381 56.400 -0.188 0.000 0.819 452 E CB -0.153 29.465 29.700 -0.137 0.000 0.739 452 E HN 0.841 nan 8.360 nan 0.000 0.458 453 E N -0.113 120.013 120.200 -0.124 0.000 2.106 453 E HA -0.248 4.152 4.350 0.083 0.000 0.192 453 E C 1.932 178.472 176.600 -0.100 0.000 0.984 453 E CA 1.127 57.470 56.400 -0.094 0.000 0.806 453 E CB -0.257 29.399 29.700 -0.073 0.000 0.750 453 E HN 0.394 nan 8.360 nan 0.000 0.458 454 Q N 0.305 120.026 119.800 -0.132 0.000 2.119 454 Q HA -0.029 4.361 4.340 0.083 0.000 0.201 454 Q C 2.341 178.253 176.000 -0.147 0.000 0.972 454 Q CA 1.031 56.754 55.803 -0.133 0.000 0.847 454 Q CB -0.054 28.579 28.738 -0.174 0.000 0.903 454 Q HN 0.246 nan 8.270 nan 0.000 0.433 455 R N 0.746 121.111 120.500 -0.226 0.000 2.115 455 R HA -0.078 4.312 4.340 0.083 0.000 0.230 455 R C 2.250 178.471 176.300 -0.133 0.000 1.111 455 R CA 0.877 56.811 56.100 -0.276 0.000 0.976 455 R CB -0.061 29.953 30.300 -0.476 0.000 0.870 455 R HN 0.117 nan 8.270 nan 0.000 0.445 456 K N 0.789 121.127 120.400 -0.104 0.000 2.002 456 K HA -0.184 4.186 4.320 0.083 0.000 0.209 456 K C 2.110 178.705 176.600 -0.009 0.000 1.048 456 K CA 1.432 57.690 56.287 -0.049 0.000 0.930 456 K CB 0.025 32.496 32.500 -0.048 0.000 0.714 456 K HN -0.022 nan 8.250 nan 0.000 0.438 457 R N 0.672 121.168 120.500 -0.007 0.000 2.073 457 R HA -0.143 4.246 4.340 0.083 0.000 0.234 457 R C 2.413 178.761 176.300 0.080 0.000 1.134 457 R CA 1.447 57.568 56.100 0.036 0.000 0.952 457 R CB -0.540 29.774 30.300 0.023 0.000 0.850 457 R HN 0.216 nan 8.270 nan 0.000 0.433 458 L N 0.172 121.436 121.223 0.068 0.000 2.051 458 L HA -0.293 4.097 4.340 0.083 0.000 0.214 458 L C 1.894 178.840 176.870 0.127 0.000 1.076 458 L CA 1.905 56.827 54.840 0.137 0.000 0.758 458 L CB -0.695 41.429 42.059 0.109 0.000 0.890 458 L HN 0.255 nan 8.230 nan 0.000 0.433 459 C N -0.271 119.067 119.300 0.063 0.000 2.450 459 C HA -0.043 4.466 4.460 0.083 0.000 0.279 459 C C 2.535 177.565 174.990 0.066 0.000 1.335 459 C CA 0.823 59.862 59.018 0.034 0.000 1.749 459 C CB -0.897 26.859 27.740 0.026 0.000 1.963 459 C HN 0.637 nan 8.230 nan 0.000 0.501 460 E N 0.987 121.251 120.200 0.106 0.000 2.107 460 E HA -0.122 4.278 4.350 0.083 0.000 0.191 460 E C 1.751 178.479 176.600 0.212 0.000 0.982 460 E CA 0.815 57.314 56.400 0.166 0.000 0.809 460 E CB -0.178 29.605 29.700 0.138 0.000 0.756 460 E HN 0.560 nan 8.360 nan 0.000 0.459 461 N N 1.046 119.883 118.700 0.228 0.000 2.104 461 N HA -0.146 4.644 4.740 0.083 0.000 0.190 461 N C 1.844 177.640 175.510 0.477 0.000 1.024 461 N CA 1.002 54.264 53.050 0.353 0.000 0.853 461 N CB -0.179 38.549 38.487 0.402 0.000 1.008 461 N HN 0.171 nan 8.380 nan 0.000 0.424 462 I N 0.875 121.591 120.570 0.243 0.000 2.110 462 I HA -0.222 3.998 4.170 0.083 0.000 0.236 462 I C 2.280 178.357 176.117 -0.067 0.000 1.068 462 I CA 1.089 62.302 61.300 -0.146 0.000 1.333 462 I CB -0.431 37.335 38.000 -0.390 0.000 1.054 462 I HN 0.061 nan 8.210 nan 0.000 0.402 463 A N 0.893 123.673 122.820 -0.065 0.000 1.986 463 A HA -0.209 4.161 4.320 0.083 0.000 0.220 463 A C 2.336 179.761 177.584 -0.264 0.000 1.171 463 A CA 2.084 54.073 52.037 -0.080 0.000 0.640 463 A CB -1.509 17.572 19.000 0.135 0.000 0.811 463 A HN 0.543 nan 8.150 nan 0.000 0.451 464 G N -2.460 106.253 108.800 -0.146 0.000 2.509 464 G HA2 -0.184 3.826 3.960 0.083 0.000 0.218 464 G HA3 -0.184 3.826 3.960 0.083 0.000 0.218 464 G C 1.504 176.312 174.900 -0.153 0.000 1.124 464 G CA 1.207 46.091 45.100 -0.361 0.000 0.776 464 G HN 0.736 nan 8.290 nan 0.000 0.547 465 H N -0.532 118.541 119.070 0.005 0.000 2.430 465 H HA 0.143 4.749 4.556 0.083 0.000 0.297 465 H C 2.279 177.680 175.328 0.120 0.000 1.016 465 H CA 0.413 56.574 56.048 0.188 0.000 1.294 465 H CB 0.028 30.116 29.762 0.542 0.000 1.465 465 H HN 0.167 nan 8.280 nan 0.000 0.547 466 L N 2.777 124.043 121.223 0.072 0.000 2.079 466 L HA -0.164 4.226 4.340 0.083 0.000 0.210 466 L C 2.247 178.897 176.870 -0.368 0.000 1.081 466 L CA 2.236 56.759 54.840 -0.528 0.000 0.752 466 L CB -0.634 40.812 42.059 -1.020 0.000 0.896 466 L HN 0.274 nan 8.230 nan 0.000 0.433 467 K N -1.429 118.785 120.400 -0.311 0.000 2.442 467 K HA -0.161 4.209 4.320 0.083 0.000 0.200 467 K C 1.307 177.796 176.600 -0.185 0.000 1.045 467 K CA 1.826 57.960 56.287 -0.256 0.000 0.937 467 K CB -0.690 31.580 32.500 -0.384 0.000 0.757 467 K HN 0.388 nan 8.250 nan 0.000 0.474 468 D N 0.537 120.825 120.400 -0.186 0.000 2.354 468 D HA 0.109 4.799 4.640 0.083 0.000 0.209 468 D C 0.355 176.600 176.300 -0.092 0.000 1.015 468 D CA 0.496 54.416 54.000 -0.132 0.000 0.867 468 D CB 0.258 40.964 40.800 -0.157 0.000 0.933 468 D HN 0.411 nan 8.370 nan 0.000 0.520 469 A N 0.758 123.521 122.820 -0.096 0.000 2.332 469 A HA 0.220 4.589 4.320 0.083 0.000 0.258 469 A C 0.478 177.992 177.584 -0.116 0.000 1.087 469 A CA -0.354 51.638 52.037 -0.074 0.000 0.802 469 A CB 0.496 19.471 19.000 -0.042 0.000 1.042 469 A HN -0.009 nan 8.150 nan 0.000 0.489 470 Q N 0.049 119.762 119.800 -0.144 0.000 2.395 470 Q HA 0.129 4.519 4.340 0.083 0.000 0.271 470 Q C 0.914 176.831 176.000 -0.138 0.000 1.026 470 Q CA -0.140 55.596 55.803 -0.111 0.000 0.900 470 Q CB 0.390 29.092 28.738 -0.060 0.000 1.266 470 Q HN 0.673 nan 8.270 nan 0.000 0.430 471 L N 1.523 122.738 121.223 -0.013 0.000 2.034 471 L HA -0.308 4.081 4.340 0.083 0.000 0.217 471 L C 2.221 179.113 176.870 0.038 0.000 1.077 471 L CA 1.790 56.639 54.840 0.015 0.000 0.769 471 L CB -0.778 41.320 42.059 0.066 0.000 0.890 471 L HN 0.776 nan 8.230 nan 0.000 0.435 472 F N -0.147 119.809 119.950 0.010 0.000 2.171 472 F HA -0.156 4.421 4.527 0.083 0.000 0.300 472 F C 2.166 177.979 175.800 0.021 0.000 1.090 472 F CA 1.195 59.204 58.000 0.014 0.000 1.293 472 F CB -0.789 38.221 39.000 0.017 0.000 1.013 472 F HN -0.094 nan 8.300 nan 0.000 0.486 473 I N 0.683 120.808 120.570 -0.741 0.000 2.252 473 I HA -0.253 3.967 4.170 0.083 0.000 0.245 473 I C 2.600 178.605 176.117 -0.188 0.000 1.102 473 I CA 1.415 62.408 61.300 -0.512 0.000 1.385 473 I CB -0.780 36.903 38.000 -0.528 0.000 1.064 473 I HN 0.263 nan 8.210 nan 0.000 0.414 474 Q N 0.760 120.450 119.800 -0.184 0.000 2.112 474 Q HA -0.263 4.127 4.340 0.083 0.000 0.206 474 Q C 2.239 178.199 176.000 -0.067 0.000 0.987 474 Q CA 1.641 57.358 55.803 -0.142 0.000 0.858 474 Q CB -0.148 28.515 28.738 -0.126 0.000 0.905 474 Q HN 0.452 nan 8.270 nan 0.000 0.420 475 K N 0.902 121.290 120.400 -0.020 0.000 1.978 475 K HA -0.196 4.174 4.320 0.083 0.000 0.214 475 K C 2.136 178.744 176.600 0.014 0.000 1.049 475 K CA 1.355 57.653 56.287 0.017 0.000 0.939 475 K CB -0.143 32.393 32.500 0.060 0.000 0.721 475 K HN 0.000 nan 8.250 nan 0.000 0.441 476 K N 0.387 120.807 120.400 0.034 0.000 2.059 476 K HA -0.224 4.146 4.320 0.083 0.000 0.212 476 K C 2.022 178.610 176.600 -0.021 0.000 1.050 476 K CA 1.582 57.885 56.287 0.026 0.000 0.927 476 K CB -0.177 32.365 32.500 0.070 0.000 0.714 476 K HN 0.212 nan 8.250 nan 0.000 0.447 477 A N 0.422 123.228 122.820 -0.024 0.000 1.865 477 A HA -0.146 4.224 4.320 0.083 0.000 0.217 477 A C 2.277 179.838 177.584 -0.039 0.000 1.191 477 A CA 1.868 53.877 52.037 -0.047 0.000 0.623 477 A CB -0.792 18.174 19.000 -0.056 0.000 0.826 477 A HN 0.187 nan 8.150 nan 0.000 0.444 478 V N 0.388 120.325 119.914 0.039 0.000 2.295 478 V HA -0.285 3.885 4.120 0.083 0.000 0.246 478 V C 2.572 178.694 176.094 0.047 0.000 1.049 478 V CA 2.329 64.698 62.300 0.117 0.000 1.024 478 V CB -0.648 31.200 31.823 0.041 0.000 0.648 478 V HN 0.574 nan 8.190 nan 0.000 0.447 479 K N 0.288 120.682 120.400 -0.010 0.000 2.052 479 K HA -0.299 4.071 4.320 0.083 0.000 0.215 479 K C 1.912 178.461 176.600 -0.085 0.000 1.053 479 K CA 2.580 58.848 56.287 -0.032 0.000 0.934 479 K CB -0.485 31.998 32.500 -0.028 0.000 0.717 479 K HN 0.592 nan 8.250 nan 0.000 0.450 480 N N -0.676 117.919 118.700 -0.176 0.000 2.205 480 N HA -0.144 4.646 4.740 0.083 0.000 0.186 480 N C 1.669 176.961 175.510 -0.364 0.000 1.015 480 N CA 1.251 54.126 53.050 -0.292 0.000 0.862 480 N CB -0.146 38.086 38.487 -0.426 0.000 0.986 480 N HN 0.091 nan 8.380 nan 0.000 0.429 481 F N 0.826 120.608 119.950 -0.279 0.000 2.163 481 F HA -0.020 4.553 4.527 0.076 0.000 0.297 481 F C 2.483 178.106 175.800 -0.295 0.000 1.094 481 F CA 0.700 58.404 58.000 -0.493 0.000 1.290 481 F CB -0.540 38.084 39.000 -0.625 0.000 1.017 481 F HN -0.069 nan 8.300 nan 0.000 0.483 482 S N -0.289 115.425 115.700 0.023 0.000 2.419 482 S HA -0.178 4.342 4.470 0.083 0.000 0.233 482 S C 1.576 176.168 174.600 -0.013 0.000 1.016 482 S CA 1.313 59.528 58.200 0.025 0.000 0.974 482 S CB -0.361 62.848 63.200 0.014 0.000 0.786 482 S HN 0.371 nan 8.310 nan 0.000 0.492 483 D N 1.173 121.546 120.400 -0.045 0.000 2.144 483 D HA -0.036 4.654 4.640 0.083 0.000 0.200 483 D C 2.029 178.316 176.300 -0.021 0.000 0.978 483 D CA 0.767 54.739 54.000 -0.048 0.000 0.833 483 D CB -0.257 40.501 40.800 -0.070 0.000 0.961 483 D HN 0.245 nan 8.370 nan 0.000 0.470 484 V N -0.299 119.610 119.914 -0.008 0.000 2.358 484 V HA -0.107 4.063 4.120 0.083 0.000 0.246 484 V C 1.003 177.195 176.094 0.163 0.000 1.047 484 V CA 1.181 63.525 62.300 0.075 0.000 1.035 484 V CB -0.199 31.697 31.823 0.121 0.000 0.658 484 V HN 0.331 nan 8.190 nan 0.000 0.452 485 H N -1.424 117.674 119.070 0.046 0.000 3.151 485 H HA 0.172 4.757 4.556 0.048 0.000 0.333 485 H C -2.401 172.962 175.328 0.059 0.000 1.093 485 H CA -0.963 55.120 56.048 0.058 0.000 1.342 485 H CB 2.363 32.167 29.762 0.069 0.000 1.983 485 H HN -0.130 nan 8.280 nan 0.000 0.503 486 P HA -0.231 nan 4.420 nan 0.000 0.217 486 P C 1.252 178.690 177.300 0.230 0.000 1.158 486 P CA 1.600 64.710 63.100 0.018 0.000 0.887 486 P CB 0.440 32.082 31.700 -0.097 0.000 0.792 487 E N -1.693 118.846 120.200 0.564 0.000 2.106 487 E HA -0.217 4.183 4.350 0.083 0.000 0.192 487 E C 2.116 178.887 176.600 0.285 0.000 0.984 487 E CA 0.568 57.196 56.400 0.380 0.000 0.806 487 E CB -0.471 29.429 29.700 0.333 0.000 0.750 487 E HN 0.040 nan 8.360 nan 0.000 0.458 488 Y N 1.018 121.334 120.300 0.027 0.000 2.081 488 Y HA -0.169 4.426 4.550 0.075 0.000 0.280 488 Y C 2.174 178.004 175.900 -0.118 0.000 1.163 488 Y CA 1.844 59.776 58.100 -0.280 0.000 1.135 488 Y CB -1.034 37.062 38.460 -0.606 0.000 0.970 488 Y HN 0.118 nan 8.280 nan 0.000 0.498 489 G N -0.683 108.221 108.800 0.173 0.000 2.511 489 G HA2 -0.323 3.687 3.960 0.083 0.000 0.216 489 G HA3 -0.323 3.687 3.960 0.083 0.000 0.216 489 G C 1.923 176.864 174.900 0.068 0.000 1.218 489 G CA 2.212 47.369 45.100 0.094 0.000 0.788 489 G HN 0.532 nan 8.290 nan 0.000 0.560 490 S N 0.527 116.278 115.700 0.085 0.000 2.380 490 S HA -0.219 4.301 4.470 0.083 0.000 0.229 490 S C 2.236 176.868 174.600 0.054 0.000 1.043 490 S CA 1.662 59.901 58.200 0.065 0.000 1.038 490 S CB -0.490 62.755 63.200 0.074 0.000 0.872 490 S HN 0.425 nan 8.310 nan 0.000 0.456 491 R N 0.744 121.289 120.500 0.076 0.000 2.083 491 R HA 0.036 4.426 4.340 0.083 0.000 0.237 491 R C 2.402 178.717 176.300 0.026 0.000 1.137 491 R CA 1.938 58.073 56.100 0.057 0.000 0.951 491 R CB -0.499 29.853 30.300 0.086 0.000 0.851 491 R HN 0.526 nan 8.270 nan 0.000 0.434 492 I N 0.092 120.661 120.570 -0.003 0.000 2.202 492 I HA -0.283 3.937 4.170 0.083 0.000 0.242 492 I C 2.557 178.655 176.117 -0.033 0.000 1.091 492 I CA 1.097 62.356 61.300 -0.069 0.000 1.368 492 I CB -0.278 37.578 38.000 -0.241 0.000 1.058 492 I HN 0.207 nan 8.210 nan 0.000 0.410 493 Q N 1.395 121.185 119.800 -0.017 0.000 2.077 493 Q HA -0.249 4.141 4.340 0.083 0.000 0.206 493 Q C 2.167 178.173 176.000 0.011 0.000 0.989 493 Q CA 2.582 58.383 55.803 -0.002 0.000 0.853 493 Q CB -0.498 28.247 28.738 0.012 0.000 0.907 493 Q HN 0.503 nan 8.270 nan 0.000 0.418 494 A N 0.187 123.015 122.820 0.014 0.000 1.873 494 A HA -0.224 4.146 4.320 0.083 0.000 0.218 494 A C 2.220 179.810 177.584 0.009 0.000 1.193 494 A CA 1.834 53.878 52.037 0.010 0.000 0.629 494 A CB -1.048 17.958 19.000 0.009 0.000 0.826 494 A HN 0.478 nan 8.150 nan 0.000 0.447 495 L N -0.753 120.484 121.223 0.025 0.000 2.017 495 L HA -0.211 4.179 4.340 0.083 0.000 0.208 495 L C 2.663 179.620 176.870 0.145 0.000 1.073 495 L CA 1.331 56.202 54.840 0.051 0.000 0.745 495 L CB -0.589 41.548 42.059 0.129 0.000 0.894 495 L HN 0.420 nan 8.230 nan 0.000 0.432 496 L N -0.377 120.931 121.223 0.141 0.000 2.013 496 L HA -0.301 4.089 4.340 0.083 0.000 0.212 496 L C 2.330 179.263 176.870 0.104 0.000 1.073 496 L CA 1.502 56.423 54.840 0.134 0.000 0.753 496 L CB -0.903 41.167 42.059 0.019 0.000 0.890 496 L HN 0.380 nan 8.230 nan 0.000 0.432 497 D N -0.222 120.208 120.400 0.049 0.000 2.182 497 D HA -0.184 4.506 4.640 0.083 0.000 0.201 497 D C 2.143 178.456 176.300 0.022 0.000 0.986 497 D CA 0.993 55.011 54.000 0.030 0.000 0.847 497 D CB -0.134 40.674 40.800 0.013 0.000 0.942 497 D HN 0.204 nan 8.370 nan 0.000 0.467 498 K N 0.502 120.901 120.400 -0.003 0.000 1.984 498 K HA -0.113 4.257 4.320 0.083 0.000 0.209 498 K C 2.231 178.803 176.600 -0.045 0.000 1.046 498 K CA 0.732 56.980 56.287 -0.066 0.000 0.934 498 K CB -0.739 31.664 32.500 -0.162 0.000 0.717 498 K HN 0.168 nan 8.250 nan 0.000 0.438 499 Y N 1.536 121.829 120.300 -0.012 0.000 2.151 499 Y HA -0.181 4.418 4.550 0.081 0.000 0.284 499 Y C 1.479 177.372 175.900 -0.012 0.000 1.166 499 Y CA 1.633 59.727 58.100 -0.011 0.000 1.163 499 Y CB -0.630 37.820 38.460 -0.016 0.000 0.974 499 Y HN 0.287 nan 8.280 nan 0.000 0.511 500 N N 1.373 120.163 118.700 0.151 0.000 2.523 500 N HA 0.009 4.799 4.740 0.083 0.000 0.208 500 N C -0.023 175.518 175.510 0.052 0.000 1.313 500 N CA 0.269 53.366 53.050 0.079 0.000 0.853 500 N CB -0.443 38.074 38.487 0.050 0.000 1.090 500 N HN 0.448 nan 8.380 nan 0.000 0.463 501 E N 0.000 120.230 120.200 0.050 0.000 2.725 501 E HA 0.000 4.400 4.350 0.083 0.000 0.291 501 E CA 0.000 56.413 56.400 0.022 0.000 0.976 501 E CB 0.000 29.716 29.700 0.026 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440