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 1th2_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 0.000 175.529 175.510 0.032 0.000 1.280 3 N CA 0.000 53.073 53.050 0.038 0.000 0.885 3 N CB 0.000 38.514 38.487 0.046 0.000 1.341 4 R N 1.038 121.555 120.500 0.028 0.000 2.944 4 R HA 0.398 4.774 4.340 0.060 0.000 0.233 4 R C -0.578 175.742 176.300 0.033 0.000 1.346 4 R CA -0.794 55.320 56.100 0.023 0.000 1.082 4 R CB 0.417 30.723 30.300 0.009 0.000 1.434 4 R HN 0.542 nan 8.270 nan 0.000 0.510 5 D N 0.682 121.103 120.400 0.034 0.000 2.370 5 D HA -0.056 4.620 4.640 0.060 0.000 0.235 5 D C -1.764 174.583 176.300 0.077 0.000 1.228 5 D CA -0.980 53.055 54.000 0.057 0.000 0.884 5 D CB 0.346 41.179 40.800 0.055 0.000 1.201 5 D HN 0.141 nan 8.370 nan 0.000 0.456 6 P HA -0.089 nan 4.420 nan 0.000 0.218 6 P C 1.234 178.677 177.300 0.239 0.000 1.149 6 P CA 2.077 65.302 63.100 0.209 0.000 0.817 6 P CB -0.023 31.821 31.700 0.241 0.000 0.785 7 A N 0.607 123.583 122.820 0.260 0.000 1.845 7 A HA -0.190 4.166 4.320 0.060 0.000 0.215 7 A C 2.417 179.984 177.584 -0.029 0.000 1.195 7 A CA 2.573 54.687 52.037 0.128 0.000 0.616 7 A CB -1.718 17.318 19.000 0.060 0.000 0.832 7 A HN 0.331 nan 8.150 nan 0.000 0.443 8 S N -0.339 115.349 115.700 -0.020 0.000 2.440 8 S HA -0.137 4.369 4.470 0.060 0.000 0.238 8 S C 0.730 175.286 174.600 -0.074 0.000 1.010 8 S CA 1.391 59.561 58.200 -0.049 0.000 0.972 8 S CB -0.398 62.786 63.200 -0.027 0.000 0.774 8 S HN 0.482 nan 8.310 nan 0.000 0.501 9 D N 1.156 121.489 120.400 -0.112 0.000 2.538 9 D HA 0.109 4.785 4.640 0.060 0.000 0.234 9 D C 1.576 177.699 176.300 -0.296 0.000 1.191 9 D CA -0.022 53.822 54.000 -0.260 0.000 0.828 9 D CB 0.010 40.531 40.800 -0.465 0.000 0.981 9 D HN 0.424 nan 8.370 nan 0.000 0.490 10 Q N 0.384 120.124 119.800 -0.101 0.000 1.967 10 Q HA -0.144 4.232 4.340 0.060 0.000 0.202 10 Q C 1.948 177.996 176.000 0.079 0.000 0.985 10 Q CA 1.129 56.938 55.803 0.011 0.000 0.839 10 Q CB 0.004 28.722 28.738 -0.032 0.000 0.906 10 Q HN 0.340 nan 8.270 nan 0.000 0.423 11 M N 0.537 120.154 119.600 0.028 0.000 2.065 11 M HA -0.217 4.299 4.480 0.060 0.000 0.259 11 M C 2.363 178.774 176.300 0.185 0.000 1.069 11 M CA 1.867 57.212 55.300 0.076 0.000 1.110 11 M CB -0.559 32.041 32.600 -0.001 0.000 1.328 11 M HN 0.168 nan 8.290 nan 0.000 0.405 12 K N 0.330 120.786 120.400 0.094 0.000 1.981 12 K HA -0.267 4.089 4.320 0.060 0.000 0.228 12 K C 1.636 178.386 176.600 0.250 0.000 1.050 12 K CA 2.394 58.757 56.287 0.126 0.000 1.001 12 K CB -0.599 31.922 32.500 0.036 0.000 0.738 12 K HN 0.462 nan 8.250 nan 0.000 0.447 13 H N -1.921 117.242 119.070 0.155 0.000 2.407 13 H HA -0.241 4.351 4.556 0.060 0.000 0.293 13 H C 1.957 177.383 175.328 0.163 0.000 1.122 13 H CA 1.467 57.600 56.048 0.141 0.000 1.232 13 H CB -0.254 29.598 29.762 0.149 0.000 1.361 13 H HN 0.553 nan 8.280 nan 0.000 0.498 14 W N 2.336 123.744 121.300 0.180 0.000 2.358 14 W HA -0.168 4.527 4.660 0.060 0.000 0.303 14 W C 2.629 179.198 176.519 0.083 0.000 1.208 14 W CA 1.548 58.963 57.345 0.116 0.000 1.274 14 W CB 0.045 29.559 29.460 0.090 0.000 1.138 14 W HN -0.024 nan 8.180 nan 0.000 0.515 15 K N 0.499 121.146 120.400 0.411 0.000 2.148 15 K HA -0.196 4.160 4.320 0.060 0.000 0.204 15 K C 1.656 178.265 176.600 0.015 0.000 1.050 15 K CA 1.900 58.329 56.287 0.236 0.000 0.942 15 K CB -0.264 32.414 32.500 0.298 0.000 0.724 15 K HN 0.276 nan 8.250 nan 0.000 0.446 16 E N 0.500 120.728 120.200 0.046 0.000 2.072 16 E HA -0.150 4.236 4.350 0.060 0.000 0.190 16 E C 2.086 178.644 176.600 -0.070 0.000 0.982 16 E CA 0.769 57.173 56.400 0.007 0.000 0.803 16 E CB -0.008 29.725 29.700 0.054 0.000 0.755 16 E HN 0.387 nan 8.360 nan 0.000 0.453 17 Q N 0.519 120.254 119.800 -0.108 0.000 2.364 17 Q HA -0.158 4.218 4.340 0.060 0.000 0.209 17 Q C 2.003 177.852 176.000 -0.252 0.000 0.977 17 Q CA 0.737 56.441 55.803 -0.164 0.000 0.885 17 Q CB 0.016 28.650 28.738 -0.174 0.000 0.941 17 Q HN 0.006 nan 8.270 nan 0.000 0.464 18 R N 0.132 120.434 120.500 -0.331 0.000 2.052 18 R HA 0.033 4.409 4.340 0.060 0.000 0.224 18 R C 0.666 176.861 176.300 -0.174 0.000 1.165 18 R CA 1.522 57.409 56.100 -0.356 0.000 0.939 18 R CB -0.279 29.768 30.300 -0.422 0.000 0.834 18 R HN 0.190 nan 8.270 nan 0.000 0.435 19 A N -2.246 120.507 122.820 -0.112 0.000 5.721 19 A HA -0.081 4.275 4.320 0.060 0.000 0.232 19 A C 1.275 178.836 177.584 -0.038 0.000 2.375 19 A CA 0.579 52.580 52.037 -0.060 0.000 0.704 19 A CB -2.002 16.961 19.000 -0.061 0.000 0.895 19 A HN 0.761 nan 8.150 nan 0.000 0.331 20 A N -0.836 121.967 122.820 -0.029 0.000 2.070 20 A HA 0.131 4.487 4.320 0.060 0.000 0.220 20 A C 1.215 178.789 177.584 -0.017 0.000 1.159 20 A CA 2.178 54.206 52.037 -0.016 0.000 0.656 20 A CB -0.560 18.432 19.000 -0.014 0.000 0.800 20 A HN 1.126 nan 8.150 nan 0.000 0.453 21 Q N 0.605 120.385 119.800 -0.032 0.000 2.485 21 Q HA -0.083 4.293 4.340 0.060 0.000 0.348 21 Q C -0.372 175.622 176.000 -0.011 0.000 1.097 21 Q CA 0.457 56.242 55.803 -0.030 0.000 1.079 21 Q CB 0.401 29.105 28.738 -0.056 0.000 1.108 21 Q HN 0.203 nan 8.270 nan 0.000 0.400 22 K N 4.538 124.938 120.400 0.000 0.000 2.270 22 K HA 0.258 4.614 4.320 0.060 0.000 0.276 22 K C -2.303 174.314 176.600 0.028 0.000 1.023 22 K CA -1.674 54.622 56.287 0.014 0.000 0.955 22 K CB 0.464 32.972 32.500 0.013 0.000 0.975 22 K HN 0.477 nan 8.250 nan 0.000 0.471 23 P HA -0.018 nan 4.420 nan 0.000 0.263 23 P C -0.311 177.024 177.300 0.057 0.000 1.195 23 P CA 0.168 63.310 63.100 0.069 0.000 0.762 23 P CB 0.356 32.100 31.700 0.073 0.000 0.799 24 D N 1.213 121.654 120.400 0.069 0.000 2.429 24 D HA -0.039 4.637 4.640 0.060 0.000 0.233 24 D C 0.196 176.522 176.300 0.043 0.000 1.202 24 D CA 0.381 54.413 54.000 0.053 0.000 0.879 24 D CB 0.727 41.566 40.800 0.064 0.000 1.212 24 D HN 0.044 nan 8.370 nan 0.000 0.465 25 V N 2.493 122.425 119.914 0.031 0.000 2.555 25 V HA 0.026 4.182 4.120 0.060 0.000 0.286 25 V C 0.830 176.938 176.094 0.022 0.000 1.044 25 V CA -0.430 61.884 62.300 0.024 0.000 1.026 25 V CB 1.180 33.013 31.823 0.017 0.000 0.981 25 V HN 0.351 nan 8.190 nan 0.000 0.480 26 L N 6.425 127.660 121.223 0.019 0.000 2.485 26 L HA 0.228 4.604 4.340 0.060 0.000 0.279 26 L C 0.787 177.662 176.870 0.008 0.000 1.124 26 L CA 0.048 54.896 54.840 0.013 0.000 0.888 26 L CB 0.485 42.551 42.059 0.012 0.000 1.217 26 L HN 1.004 nan 8.230 nan 0.000 0.464 27 T N 0.089 114.645 114.554 0.004 0.000 2.936 27 T HA 0.521 4.907 4.350 0.060 0.000 0.282 27 T C 0.374 175.070 174.700 -0.006 0.000 1.003 27 T CA -0.421 61.679 62.100 0.001 0.000 1.005 27 T CB 1.607 70.475 68.868 0.000 0.000 1.097 27 T HN 0.581 nan 8.240 nan 0.000 0.532 28 T N -1.905 112.646 114.554 -0.005 0.000 2.824 28 T HA 0.475 4.861 4.350 0.060 0.000 0.277 28 T C 1.830 176.518 174.700 -0.020 0.000 0.975 28 T CA -0.235 61.859 62.100 -0.010 0.000 0.966 28 T CB 0.376 69.244 68.868 -0.001 0.000 1.054 28 T HN 0.851 nan 8.240 nan 0.000 0.533 29 G N -0.104 108.680 108.800 -0.027 0.000 2.475 29 G HA2 -0.032 3.964 3.960 0.060 0.000 0.220 29 G HA3 -0.032 3.964 3.960 0.060 0.000 0.220 29 G C 1.445 176.336 174.900 -0.016 0.000 1.125 29 G CA 0.548 45.627 45.100 -0.035 0.000 0.755 29 G HN 1.050 nan 8.290 nan 0.000 0.565 30 G N -0.729 108.067 108.800 -0.006 0.000 2.650 30 G HA2 0.350 4.346 3.960 0.060 0.000 0.214 30 G HA3 0.350 4.346 3.960 0.060 0.000 0.214 30 G C 1.300 176.199 174.900 -0.001 0.000 1.136 30 G CA 0.800 45.899 45.100 -0.001 0.000 0.789 30 G HN 1.452 nan 8.290 nan 0.000 0.536 31 G N -0.349 108.449 108.800 -0.003 0.000 2.232 31 G HA2 -0.248 3.748 3.960 0.060 0.000 0.226 31 G HA3 -0.248 3.748 3.960 0.060 0.000 0.226 31 G C 0.235 175.136 174.900 0.002 0.000 0.996 31 G CA -0.063 45.036 45.100 -0.000 0.000 0.626 31 G HN 0.594 nan 8.290 nan 0.000 0.509 32 N N 2.897 121.600 118.700 0.003 0.000 2.454 32 N HA 0.410 5.186 4.740 0.060 0.000 0.260 32 N C -2.459 173.054 175.510 0.006 0.000 1.218 32 N CA -0.857 52.197 53.050 0.006 0.000 0.904 32 N CB 0.930 39.422 38.487 0.007 0.000 1.065 32 N HN 0.213 nan 8.380 nan 0.000 0.462 33 P HA 0.014 nan 4.420 nan 0.000 0.272 33 P C -0.754 176.552 177.300 0.010 0.000 1.240 33 P CA -0.388 62.717 63.100 0.009 0.000 0.791 33 P CB 0.649 32.355 31.700 0.009 0.000 0.978 34 V N -1.139 118.782 119.914 0.011 0.000 2.407 34 V HA 0.649 4.805 4.120 0.060 0.000 0.291 34 V C 1.058 177.159 176.094 0.012 0.000 1.018 34 V CA -0.050 62.258 62.300 0.013 0.000 0.842 34 V CB 0.822 32.654 31.823 0.014 0.000 0.996 34 V HN 0.667 nan 8.190 nan 0.000 0.426 35 G N 3.669 112.476 108.800 0.011 0.000 2.534 35 G HA2 0.079 4.075 3.960 0.060 0.000 0.217 35 G HA3 0.079 4.075 3.960 0.060 0.000 0.217 35 G C 0.257 175.162 174.900 0.008 0.000 1.128 35 G CA 1.042 46.148 45.100 0.009 0.000 0.784 35 G HN 1.030 nan 8.290 nan 0.000 0.542 36 D N -1.692 118.714 120.400 0.009 0.000 2.369 36 D HA 0.114 4.790 4.640 0.060 0.000 0.212 36 D C -0.254 176.052 176.300 0.011 0.000 1.326 36 D CA -0.561 53.443 54.000 0.007 0.000 0.933 36 D CB 0.584 41.387 40.800 0.004 0.000 1.516 36 D HN -0.081 nan 8.370 nan 0.000 0.557 37 K N 4.076 124.482 120.400 0.011 0.000 2.699 37 K HA 0.290 4.646 4.320 0.060 0.000 0.210 37 K C 0.271 176.877 176.600 0.011 0.000 1.076 37 K CA -0.129 56.168 56.287 0.017 0.000 1.109 37 K CB 0.236 32.745 32.500 0.015 0.000 0.862 37 K HN 0.524 nan 8.250 nan 0.000 0.470 38 L N -0.426 120.798 121.223 0.002 0.000 2.840 38 L HA 0.247 4.623 4.340 0.060 0.000 0.249 38 L C -0.131 176.729 176.870 -0.018 0.000 1.119 38 L CA -0.093 54.742 54.840 -0.008 0.000 0.930 38 L CB 0.438 42.492 42.059 -0.009 0.000 1.295 38 L HN 0.063 nan 8.230 nan 0.000 0.534 39 N N 0.187 118.876 118.700 -0.018 0.000 2.296 39 N HA 0.300 5.077 4.740 0.060 0.000 0.294 39 N C -0.893 174.593 175.510 -0.040 0.000 1.033 39 N CA -0.186 52.844 53.050 -0.033 0.000 0.839 39 N CB 2.256 40.727 38.487 -0.027 0.000 1.395 39 N HN -0.154 nan 8.380 nan 0.000 0.479 40 S N 1.307 116.962 115.700 -0.075 0.000 2.565 40 S HA 0.187 4.693 4.470 0.060 0.000 0.274 40 S C 0.374 174.930 174.600 -0.073 0.000 1.309 40 S CA -0.688 57.451 58.200 -0.101 0.000 1.043 40 S CB 0.931 64.004 63.200 -0.212 0.000 0.939 40 S HN 0.381 nan 8.310 nan 0.000 0.504 41 L N 4.513 125.705 121.223 -0.050 0.000 2.597 41 L HA 0.229 4.605 4.340 0.060 0.000 0.271 41 L C 0.443 177.286 176.870 -0.046 0.000 1.157 41 L CA 0.876 55.697 54.840 -0.031 0.000 0.928 41 L CB -0.953 41.102 42.059 -0.008 0.000 1.216 41 L HN 0.915 nan 8.230 nan 0.000 0.481 42 T N 1.223 115.753 114.554 -0.041 0.000 2.906 42 T HA 0.449 4.835 4.350 0.060 0.000 0.295 42 T C -0.394 174.289 174.700 -0.028 0.000 1.075 42 T CA -0.817 61.258 62.100 -0.043 0.000 1.005 42 T CB 1.590 70.426 68.868 -0.053 0.000 1.136 42 T HN 0.350 nan 8.240 nan 0.000 0.498 43 V N 2.176 122.075 119.914 -0.025 0.000 2.299 43 V HA 0.622 4.778 4.120 0.060 0.000 0.255 43 V C 0.567 176.650 176.094 -0.019 0.000 1.100 43 V CA 1.315 63.604 62.300 -0.018 0.000 0.938 43 V CB -0.806 31.009 31.823 -0.014 0.000 1.139 43 V HN 1.741 nan 8.190 nan 0.000 0.490 44 G N 6.933 115.722 108.800 -0.018 0.000 2.663 44 G HA2 -0.082 3.914 3.960 0.060 0.000 0.686 44 G HA3 -0.082 3.914 3.960 0.060 0.000 0.686 44 G C -1.872 173.015 174.900 -0.022 0.000 1.246 44 G CA -0.226 44.864 45.100 -0.017 0.000 0.795 44 G HN 0.546 nan 8.290 nan 0.000 0.627 45 P HA 0.051 nan 4.420 nan 0.000 0.242 45 P C 0.813 178.098 177.300 -0.026 0.000 1.197 45 P CA 0.775 63.861 63.100 -0.023 0.000 0.765 45 P CB 0.190 31.879 31.700 -0.019 0.000 0.936 46 R N -0.810 119.675 120.500 -0.025 0.000 2.548 46 R HA 0.322 4.699 4.340 0.060 0.000 0.449 46 R C 0.678 176.962 176.300 -0.027 0.000 0.928 46 R CA -0.214 55.871 56.100 -0.026 0.000 1.107 46 R CB 1.150 31.438 30.300 -0.021 0.000 1.557 46 R HN 0.109 nan 8.270 nan 0.000 0.584 47 G N 1.263 110.046 108.800 -0.029 0.000 2.601 47 G HA2 0.533 4.529 3.960 0.060 0.000 0.317 47 G HA3 0.533 4.529 3.960 0.060 0.000 0.317 47 G C -2.622 172.256 174.900 -0.036 0.000 1.246 47 G CA -1.281 43.802 45.100 -0.028 0.000 1.012 47 G HN -0.180 nan 8.290 nan 0.000 0.494 48 P HA 0.205 nan 4.420 nan 0.000 0.270 48 P C -0.352 176.918 177.300 -0.050 0.000 1.223 48 P CA -0.486 62.591 63.100 -0.038 0.000 0.785 48 P CB 0.637 32.321 31.700 -0.026 0.000 0.923 49 L N 2.676 123.858 121.223 -0.068 0.000 2.349 49 L HA 0.256 4.632 4.340 0.060 0.000 0.275 49 L C -0.890 175.951 176.870 -0.049 0.000 1.115 49 L CA 0.118 54.902 54.840 -0.093 0.000 0.820 49 L CB -0.221 41.739 42.059 -0.165 0.000 1.135 49 L HN 0.170 nan 8.230 nan 0.000 0.445 50 L N 5.739 126.942 121.223 -0.033 0.000 2.307 50 L HA 0.262 4.638 4.340 0.060 0.000 0.282 50 L C 1.298 178.186 176.870 0.029 0.000 1.051 50 L CA -0.786 54.053 54.840 -0.001 0.000 0.804 50 L CB 1.544 43.604 42.059 0.001 0.000 1.197 50 L HN 0.542 nan 8.230 nan 0.000 0.431 51 V N 2.052 121.989 119.914 0.038 0.000 2.453 51 V HA -0.319 3.837 4.120 0.060 0.000 0.252 51 V C 2.343 178.475 176.094 0.063 0.000 1.068 51 V CA 1.986 64.323 62.300 0.061 0.000 1.070 51 V CB -0.545 31.303 31.823 0.043 0.000 0.664 51 V HN 0.942 nan 8.190 nan 0.000 0.461 52 Q N -0.171 119.655 119.800 0.043 0.000 2.248 52 Q HA -0.219 4.157 4.340 0.060 0.000 0.208 52 Q C 1.100 177.132 176.000 0.053 0.000 0.984 52 Q CA 1.254 57.080 55.803 0.039 0.000 0.875 52 Q CB -0.111 28.642 28.738 0.025 0.000 0.910 52 Q HN 0.611 nan 8.270 nan 0.000 0.433 53 D N 0.415 120.857 120.400 0.070 0.000 2.441 53 D HA -0.030 4.646 4.640 0.060 0.000 0.243 53 D C 0.916 177.300 176.300 0.139 0.000 1.257 53 D CA 0.005 54.062 54.000 0.095 0.000 1.027 53 D CB 0.955 41.811 40.800 0.093 0.000 1.084 53 D HN 0.189 nan 8.370 nan 0.000 0.514 54 V N 1.772 121.739 119.914 0.088 0.000 3.461 54 V HA -0.050 4.107 4.120 0.060 0.000 0.267 54 V C 1.980 178.107 176.094 0.056 0.000 1.186 54 V CA 0.161 62.500 62.300 0.065 0.000 1.154 54 V CB -0.093 31.753 31.823 0.038 0.000 0.802 54 V HN 0.279 nan 8.190 nan 0.000 0.474 55 V N 0.291 120.253 119.914 0.079 0.000 2.323 55 V HA -0.143 4.013 4.120 0.060 0.000 0.244 55 V C 2.226 178.375 176.094 0.092 0.000 1.041 55 V CA 2.539 64.879 62.300 0.067 0.000 1.025 55 V CB -0.691 31.172 31.823 0.067 0.000 0.656 55 V HN 0.633 nan 8.190 nan 0.000 0.451 56 F N 1.745 121.692 119.950 -0.006 0.000 2.014 56 F HA -0.220 4.343 4.527 0.060 0.000 0.295 56 F C 2.499 178.300 175.800 0.002 0.000 1.145 56 F CA 2.543 60.537 58.000 -0.010 0.000 1.178 56 F CB -1.113 37.878 39.000 -0.014 0.000 0.972 56 F HN 0.113 nan 8.300 nan 0.000 0.476 57 T N 0.021 114.382 114.554 -0.321 0.000 2.737 57 T HA -0.270 4.116 4.350 0.060 0.000 0.269 57 T C 1.435 175.987 174.700 -0.246 0.000 1.040 57 T CA 1.822 63.667 62.100 -0.425 0.000 1.142 57 T CB -0.682 68.119 68.868 -0.113 0.000 0.861 57 T HN 0.551 nan 8.240 nan 0.000 0.456 58 D N 0.814 121.144 120.400 -0.117 0.000 2.078 58 D HA -0.139 4.537 4.640 0.060 0.000 0.193 58 D C 2.136 178.400 176.300 -0.061 0.000 0.990 58 D CA 1.637 55.602 54.000 -0.060 0.000 0.827 58 D CB -0.218 40.570 40.800 -0.021 0.000 0.975 58 D HN 0.548 nan 8.370 nan 0.000 0.451 59 E N -0.814 119.342 120.200 -0.074 0.000 2.012 59 E HA -0.295 4.091 4.350 0.060 0.000 0.197 59 E C 2.118 178.688 176.600 -0.050 0.000 1.007 59 E CA 1.344 57.718 56.400 -0.044 0.000 0.816 59 E CB -0.310 29.371 29.700 -0.032 0.000 0.762 59 E HN 0.276 nan 8.360 nan 0.000 0.451 60 M N 1.264 120.730 119.600 -0.223 0.000 2.226 60 M HA -0.248 4.268 4.480 0.060 0.000 0.257 60 M C 2.201 178.461 176.300 -0.068 0.000 1.070 60 M CA 2.569 57.721 55.300 -0.246 0.000 1.087 60 M CB -0.773 31.381 32.600 -0.744 0.000 1.278 60 M HN 0.257 nan 8.290 nan 0.000 0.426 61 A N -1.407 121.326 122.820 -0.146 0.000 1.997 61 A HA -0.290 4.066 4.320 0.060 0.000 0.221 61 A C 2.313 179.902 177.584 0.009 0.000 1.172 61 A CA 2.280 54.281 52.037 -0.060 0.000 0.645 61 A CB -1.433 17.524 19.000 -0.072 0.000 0.813 61 A HN 0.842 nan 8.150 nan 0.000 0.454 62 H N -2.209 116.851 119.070 -0.017 0.000 2.448 62 H HA -0.045 4.547 4.556 0.060 0.000 0.292 62 H C 1.810 177.155 175.328 0.028 0.000 1.035 62 H CA 1.455 57.502 56.048 -0.001 0.000 1.349 62 H CB -0.216 29.545 29.762 -0.003 0.000 1.425 62 H HN 0.552 nan 8.280 nan 0.000 0.539 63 F N 1.986 121.945 119.950 0.015 0.000 2.216 63 F HA -0.140 4.423 4.527 0.060 0.000 0.300 63 F C 1.409 177.159 175.800 -0.084 0.000 1.085 63 F CA 1.564 59.550 58.000 -0.023 0.000 1.326 63 F CB -0.083 38.906 39.000 -0.018 0.000 1.027 63 F HN 0.067 nan 8.300 nan 0.000 0.497 64 D N 0.012 120.428 120.400 0.026 0.000 2.310 64 D HA -0.089 4.587 4.640 0.060 0.000 0.212 64 D C 1.587 177.774 176.300 -0.188 0.000 0.965 64 D CA 1.064 55.018 54.000 -0.076 0.000 0.879 64 D CB -0.134 40.666 40.800 0.001 0.000 0.921 64 D HN 0.375 nan 8.370 nan 0.000 0.510 65 R N -0.274 120.080 120.500 -0.243 0.000 2.508 65 R HA 0.208 4.584 4.340 0.060 0.000 0.300 65 R C 1.167 177.275 176.300 -0.319 0.000 0.970 65 R CA -0.125 55.820 56.100 -0.258 0.000 1.102 65 R CB 0.437 30.588 30.300 -0.249 0.000 1.246 65 R HN 0.103 nan 8.270 nan 0.000 0.539 66 E N 0.991 120.964 120.200 -0.379 0.000 2.171 66 E HA -0.119 4.267 4.350 0.060 0.000 0.197 66 E C 0.151 176.546 176.600 -0.341 0.000 0.997 66 E CA 1.052 57.221 56.400 -0.384 0.000 0.810 66 E CB 0.314 29.770 29.700 -0.408 0.000 0.738 66 E HN 0.073 nan 8.360 nan 0.000 0.467 67 R N 0.952 121.300 120.500 -0.254 0.000 2.297 67 R HA 0.331 4.707 4.340 0.060 0.000 0.308 67 R C 0.283 176.552 176.300 -0.052 0.000 1.029 67 R CA -0.337 55.678 56.100 -0.142 0.000 0.929 67 R CB 0.820 31.043 30.300 -0.128 0.000 1.046 67 R HN 0.188 nan 8.270 nan 0.000 0.461 68 I N -0.465 120.134 120.570 0.047 0.000 2.750 68 I HA 0.596 4.802 4.170 0.060 0.000 0.308 68 I C -2.193 173.950 176.117 0.044 0.000 1.016 68 I CA -2.884 58.449 61.300 0.056 0.000 1.098 68 I CB 1.752 39.836 38.000 0.139 0.000 1.279 68 I HN 0.253 nan 8.210 nan 0.000 0.454 69 P HA 0.113 nan 4.420 nan 0.000 0.268 69 P C -1.036 176.300 177.300 0.061 0.000 1.204 69 P CA -0.083 63.039 63.100 0.036 0.000 0.768 69 P CB 0.413 32.143 31.700 0.049 0.000 0.842 70 E N 2.492 122.735 120.200 0.071 0.000 2.392 70 E HA 0.194 4.580 4.350 0.060 0.000 0.256 70 E C -0.412 176.233 176.600 0.076 0.000 1.145 70 E CA -0.845 55.604 56.400 0.082 0.000 0.929 70 E CB 0.553 30.301 29.700 0.079 0.000 0.998 70 E HN 0.253 nan 8.360 nan 0.000 0.442 71 R N 0.604 121.154 120.500 0.082 0.000 2.640 71 R HA -0.038 4.338 4.340 0.060 0.000 0.270 71 R C 1.046 177.388 176.300 0.069 0.000 1.024 71 R CA 0.176 56.322 56.100 0.077 0.000 1.085 71 R CB 0.620 30.980 30.300 0.099 0.000 0.963 71 R HN 0.578 nan 8.270 nan 0.000 0.426 72 V N 3.596 123.539 119.914 0.049 0.000 2.720 72 V HA -0.086 4.070 4.120 0.060 0.000 0.256 72 V C 0.410 176.537 176.094 0.056 0.000 1.082 72 V CA 1.580 63.904 62.300 0.040 0.000 1.101 72 V CB 0.079 31.912 31.823 0.017 0.000 0.693 72 V HN 0.510 nan 8.190 nan 0.000 0.479 73 V N -4.012 115.969 119.914 0.112 0.000 3.087 73 V HA 0.569 4.725 4.120 0.060 0.000 0.306 73 V C 0.086 176.351 176.094 0.285 0.000 1.187 73 V CA -0.649 61.753 62.300 0.170 0.000 0.999 73 V CB 1.397 33.404 31.823 0.306 0.000 1.049 73 V HN 0.443 nan 8.190 nan 0.000 0.431 74 H N 0.621 119.740 119.070 0.081 0.000 2.862 74 H HA -0.225 4.367 4.556 0.060 0.000 0.290 74 H C 1.535 176.908 175.328 0.075 0.000 1.211 74 H CA 0.774 56.873 56.048 0.084 0.000 1.140 74 H CB -1.076 28.736 29.762 0.084 0.000 1.341 74 H HN 1.232 nan 8.280 nan 0.000 0.392 75 A N 0.580 123.486 122.820 0.142 0.000 1.933 75 A HA -0.110 4.246 4.320 0.060 0.000 0.218 75 A C 1.520 179.183 177.584 0.133 0.000 1.175 75 A CA 1.534 53.644 52.037 0.121 0.000 0.628 75 A CB 0.014 19.064 19.000 0.083 0.000 0.814 75 A HN 0.258 nan 8.150 nan 0.000 0.444 76 K N -0.014 120.458 120.400 0.121 0.000 2.248 76 K HA 0.512 4.868 4.320 0.060 0.000 0.281 76 K C -0.042 176.659 176.600 0.168 0.000 1.054 76 K CA 0.718 57.087 56.287 0.136 0.000 0.903 76 K CB 0.568 33.131 32.500 0.104 0.000 1.077 76 K HN 0.386 nan 8.250 nan 0.000 0.474 77 G N 1.237 110.162 108.800 0.208 0.000 2.506 77 G HA2 0.668 4.664 3.960 0.060 0.000 0.292 77 G HA3 0.668 4.664 3.960 0.060 0.000 0.292 77 G C -1.846 173.232 174.900 0.297 0.000 1.425 77 G CA -0.381 44.845 45.100 0.210 0.000 0.788 77 G HN 0.715 nan 8.290 nan 0.000 0.490 78 A N -1.289 121.682 122.820 0.251 0.000 2.498 78 A HA 1.002 5.358 4.320 0.060 0.000 0.298 78 A C 0.008 177.685 177.584 0.155 0.000 1.075 78 A CA 0.011 52.248 52.037 0.333 0.000 0.714 78 A CB 1.922 21.153 19.000 0.384 0.000 1.299 78 A HN 2.122 nan 8.150 nan 0.000 0.407 79 G N -0.835 108.017 108.800 0.087 0.000 2.574 79 G HA2 0.876 4.872 3.960 0.060 0.000 0.299 79 G HA3 0.876 4.872 3.960 0.060 0.000 0.299 79 G C -0.677 174.082 174.900 -0.235 0.000 1.298 79 G CA 0.004 45.010 45.100 -0.156 0.000 0.952 79 G HN 1.861 nan 8.290 nan 0.000 0.477 80 A N -0.340 122.200 122.820 -0.467 0.000 2.594 80 A HA 0.884 5.240 4.320 0.060 0.000 0.291 80 A C -1.951 175.189 177.584 -0.740 0.000 1.105 80 A CA -0.690 51.079 52.037 -0.447 0.000 0.694 80 A CB 1.357 20.324 19.000 -0.055 0.000 1.291 80 A HN 0.671 nan 8.150 nan 0.000 0.410 81 F N -0.117 119.854 119.950 0.035 0.000 2.529 81 F HA 0.741 5.304 4.527 0.061 0.000 0.320 81 F C 0.839 176.631 175.800 -0.013 0.000 1.118 81 F CA 0.331 58.341 58.000 0.017 0.000 0.915 81 F CB 2.517 41.525 39.000 0.013 0.000 1.161 81 F HN 0.979 nan 8.300 nan 0.000 0.445 82 G N 1.140 110.032 108.800 0.154 0.000 3.111 82 G HA2 0.568 4.564 3.960 0.060 0.000 0.158 82 G HA3 0.568 4.564 3.960 0.060 0.000 0.158 82 G C -1.835 173.145 174.900 0.134 0.000 1.161 82 G CA -0.322 44.789 45.100 0.018 0.000 1.025 82 G HN 0.604 nan 8.290 nan 0.000 0.619 83 Y N -1.817 118.546 120.300 0.103 0.000 2.725 83 Y HA 0.815 5.401 4.550 0.060 0.000 0.333 83 Y C -2.039 173.984 175.900 0.205 0.000 1.242 83 Y CA -2.848 55.332 58.100 0.133 0.000 1.059 83 Y CB 1.389 39.908 38.460 0.098 0.000 1.306 83 Y HN 0.746 nan 8.280 nan 0.000 0.454 84 F N 1.649 121.864 119.950 0.441 0.000 2.518 84 F HA 0.638 5.201 4.527 0.060 0.000 0.323 84 F C -1.076 174.940 175.800 0.359 0.000 1.129 84 F CA -0.821 57.398 58.000 0.365 0.000 0.920 84 F CB 1.874 41.061 39.000 0.311 0.000 1.160 84 F HN 0.753 nan 8.300 nan 0.000 0.440 85 E N 5.513 125.490 120.200 -0.371 0.000 2.176 85 E HA 0.529 4.915 4.350 0.060 0.000 0.267 85 E C -1.487 174.768 176.600 -0.575 0.000 0.893 85 E CA -0.907 55.260 56.400 -0.389 0.000 0.761 85 E CB 1.733 31.387 29.700 -0.078 0.000 1.133 85 E HN 0.559 nan 8.360 nan 0.000 0.409 86 V N 4.385 124.044 119.914 -0.425 0.000 2.521 86 V HA 0.067 4.224 4.120 0.060 0.000 0.286 86 V C 1.219 177.296 176.094 -0.028 0.000 1.034 86 V CA 0.642 62.838 62.300 -0.174 0.000 1.045 86 V CB 0.821 32.649 31.823 0.009 0.000 0.974 86 V HN 0.951 nan 8.190 nan 0.000 0.480 87 T N 0.162 114.766 114.554 0.083 0.000 3.010 87 T HA 0.297 4.683 4.350 0.060 0.000 0.257 87 T C 0.309 174.949 174.700 -0.101 0.000 1.020 87 T CA 0.072 62.213 62.100 0.067 0.000 0.938 87 T CB 0.014 68.992 68.868 0.184 0.000 1.049 87 T HN 0.690 nan 8.240 nan 0.000 0.522 88 H N -0.076 119.021 119.070 0.044 0.000 2.977 88 H HA 0.611 5.204 4.556 0.061 0.000 0.350 88 H C -1.604 173.763 175.328 0.066 0.000 1.238 88 H CA -1.056 55.022 56.048 0.050 0.000 1.124 88 H CB 1.289 31.078 29.762 0.044 0.000 1.866 88 H HN 0.006 nan 8.280 nan 0.000 0.550 89 D N 1.869 122.372 120.400 0.172 0.000 2.412 89 D HA 0.125 4.801 4.640 0.060 0.000 0.224 89 D C 0.652 177.011 176.300 0.099 0.000 1.093 89 D CA -0.227 53.842 54.000 0.116 0.000 0.850 89 D CB 0.588 41.429 40.800 0.069 0.000 1.046 89 D HN 0.661 nan 8.370 nan 0.000 0.507 90 I N 1.085 121.701 120.570 0.078 0.000 4.057 90 I HA 0.052 4.258 4.170 0.060 0.000 0.334 90 I C 1.875 178.011 176.117 0.031 0.000 1.308 90 I CA -0.107 61.226 61.300 0.054 0.000 1.125 90 I CB 0.002 37.957 38.000 -0.075 0.000 1.034 90 I HN 0.176 nan 8.210 nan 0.000 0.401 91 T N 1.296 115.874 114.554 0.042 0.000 2.836 91 T HA -0.288 4.098 4.350 0.060 0.000 0.268 91 T C 1.840 176.524 174.700 -0.027 0.000 1.080 91 T CA 2.053 64.180 62.100 0.045 0.000 1.128 91 T CB -0.919 67.984 68.868 0.058 0.000 0.839 91 T HN 0.731 nan 8.240 nan 0.000 0.507 92 R N -0.717 119.703 120.500 -0.134 0.000 2.357 92 R HA 0.097 4.473 4.340 0.060 0.000 0.202 92 R C 1.129 177.198 176.300 -0.386 0.000 1.047 92 R CA 0.930 56.860 56.100 -0.284 0.000 1.034 92 R CB -0.526 29.529 30.300 -0.408 0.000 0.875 92 R HN 0.489 nan 8.270 nan 0.000 0.473 93 Y N -0.990 119.293 120.300 -0.027 0.000 2.846 93 Y HA 0.313 4.900 4.550 0.061 0.000 0.258 93 Y C 0.685 176.564 175.900 -0.035 0.000 1.077 93 Y CA -0.059 58.018 58.100 -0.038 0.000 1.270 93 Y CB 0.345 38.771 38.460 -0.057 0.000 1.476 93 Y HN 0.052 nan 8.280 nan 0.000 0.460 94 S N 0.846 116.630 115.700 0.139 0.000 2.503 94 S HA 0.353 4.859 4.470 0.060 0.000 0.301 94 S C 0.085 174.760 174.600 0.126 0.000 1.087 94 S CA -0.760 57.503 58.200 0.105 0.000 1.042 94 S CB 1.008 64.269 63.200 0.102 0.000 1.043 94 S HN 0.387 nan 8.310 nan 0.000 0.489 95 K N 2.708 123.157 120.400 0.081 0.000 2.410 95 K HA 0.475 4.831 4.320 0.060 0.000 0.200 95 K C 0.467 177.082 176.600 0.026 0.000 1.023 95 K CA -0.225 56.095 56.287 0.055 0.000 1.149 95 K CB 0.130 32.641 32.500 0.017 0.000 0.859 95 K HN 0.496 nan 8.250 nan 0.000 0.514 96 A N 2.345 125.187 122.820 0.037 0.000 2.545 96 A HA 0.003 4.359 4.320 0.060 0.000 0.253 96 A C 0.486 177.940 177.584 -0.216 0.000 1.074 96 A CA -0.125 51.803 52.037 -0.182 0.000 0.760 96 A CB 0.087 18.823 19.000 -0.440 0.000 1.005 96 A HN 0.418 nan 8.150 nan 0.000 0.506 97 K N 2.256 122.537 120.400 -0.198 0.000 2.589 97 K HA -0.095 4.261 4.320 0.060 0.000 0.195 97 K C 1.182 177.645 176.600 -0.229 0.000 1.042 97 K CA 0.930 57.118 56.287 -0.164 0.000 0.940 97 K CB -0.186 32.239 32.500 -0.125 0.000 0.776 97 K HN 0.536 nan 8.250 nan 0.000 0.487 98 V N 0.112 119.778 119.914 -0.413 0.000 3.608 98 V HA -0.028 4.128 4.120 0.060 0.000 0.269 98 V C 0.255 176.148 176.094 -0.336 0.000 1.245 98 V CA 0.840 62.885 62.300 -0.426 0.000 1.138 98 V CB -0.113 31.302 31.823 -0.679 0.000 0.841 98 V HN 0.162 nan 8.190 nan 0.000 0.451 99 F N -0.657 119.300 119.950 0.012 0.000 2.688 99 F HA 0.400 4.963 4.527 0.061 0.000 0.310 99 F C 1.733 177.519 175.800 -0.024 0.000 1.098 99 F CA -0.816 57.215 58.000 0.051 0.000 1.228 99 F CB -0.276 38.758 39.000 0.056 0.000 1.042 99 F HN 0.111 nan 8.300 nan 0.000 0.557 100 E N 0.671 120.868 120.200 -0.004 0.000 2.136 100 E HA -0.225 4.161 4.350 0.060 0.000 0.208 100 E C -0.167 176.437 176.600 0.005 0.000 1.035 100 E CA 2.155 58.513 56.400 -0.070 0.000 0.838 100 E CB -0.299 29.256 29.700 -0.243 0.000 0.748 100 E HN 0.626 nan 8.360 nan 0.000 0.459 101 H N -3.459 115.662 119.070 0.086 0.000 3.094 101 H HA 0.326 4.918 4.556 0.060 0.000 0.346 101 H C -1.037 174.318 175.328 0.046 0.000 1.238 101 H CA -1.024 55.058 56.048 0.058 0.000 1.209 101 H CB -0.049 29.729 29.762 0.027 0.000 1.911 101 H HN -0.209 nan 8.280 nan 0.000 0.540 102 I N 2.302 122.989 120.570 0.196 0.000 2.826 102 I HA 0.249 4.455 4.170 0.060 0.000 0.295 102 I C 1.735 177.929 176.117 0.129 0.000 1.213 102 I CA 2.065 63.428 61.300 0.106 0.000 1.436 102 I CB -0.230 37.788 38.000 0.030 0.000 1.348 102 I HN 1.141 nan 8.210 nan 0.000 0.570 103 G N 4.158 112.994 108.800 0.060 0.000 2.313 103 G HA2 -0.270 3.726 3.960 0.060 0.000 0.215 103 G HA3 -0.270 3.726 3.960 0.060 0.000 0.215 103 G C 0.611 175.535 174.900 0.040 0.000 1.023 103 G CA -0.047 45.077 45.100 0.041 0.000 0.626 103 G HN 0.629 nan 8.290 nan 0.000 0.503 104 K N 1.849 122.306 120.400 0.096 0.000 2.395 104 K HA 0.327 4.683 4.320 0.060 0.000 0.283 104 K C 0.454 177.020 176.600 -0.056 0.000 1.068 104 K CA -0.092 56.196 56.287 0.001 0.000 1.039 104 K CB 0.081 32.418 32.500 -0.273 0.000 0.924 104 K HN 0.353 nan 8.250 nan 0.000 0.468 105 R N 2.227 122.695 120.500 -0.054 0.000 2.349 105 R HA 0.226 4.602 4.340 0.060 0.000 0.299 105 R C -0.679 175.658 176.300 0.061 0.000 1.027 105 R CA -0.292 55.770 56.100 -0.063 0.000 0.958 105 R CB 1.646 31.823 30.300 -0.205 0.000 1.047 105 R HN 0.475 nan 8.270 nan 0.000 0.468 106 T N 5.181 119.866 114.554 0.219 0.000 2.847 106 T HA 0.279 4.665 4.350 0.060 0.000 0.291 106 T C -2.514 172.378 174.700 0.320 0.000 0.998 106 T CA -1.609 60.660 62.100 0.280 0.000 0.967 106 T CB 1.694 70.811 68.868 0.415 0.000 0.954 106 T HN 0.391 nan 8.240 nan 0.000 0.441 107 P HA 0.168 nan 4.420 nan 0.000 0.262 107 P C -0.436 177.076 177.300 0.354 0.000 1.182 107 P CA -0.119 63.147 63.100 0.276 0.000 0.761 107 P CB 0.377 32.188 31.700 0.185 0.000 0.795 108 I N -0.546 120.189 120.570 0.276 0.000 2.892 108 I HA 0.880 5.086 4.170 0.060 0.000 0.306 108 I C -1.309 174.955 176.117 0.245 0.000 1.078 108 I CA -1.641 59.722 61.300 0.105 0.000 1.032 108 I CB 2.637 40.480 38.000 -0.263 0.000 1.229 108 I HN 0.275 nan 8.210 nan 0.000 0.435 109 A N 4.140 127.049 122.820 0.149 0.000 2.386 109 A HA 0.868 5.224 4.320 0.060 0.000 0.311 109 A C -1.114 176.453 177.584 -0.028 0.000 1.068 109 A CA -0.591 51.574 52.037 0.212 0.000 0.743 109 A CB 1.835 21.107 19.000 0.454 0.000 1.258 109 A HN 0.607 nan 8.150 nan 0.000 0.429 110 V N 1.553 121.356 119.914 -0.184 0.000 2.841 110 V HA 0.665 4.821 4.120 0.060 0.000 0.310 110 V C -0.260 175.594 176.094 -0.400 0.000 1.090 110 V CA -0.698 61.426 62.300 -0.293 0.000 0.930 110 V CB 2.148 33.672 31.823 -0.498 0.000 1.014 110 V HN 0.935 nan 8.190 nan 0.000 0.425 111 R N 2.166 122.370 120.500 -0.493 0.000 2.502 111 R HA 0.604 4.980 4.340 0.060 0.000 0.298 111 R C -1.826 174.100 176.300 -0.623 0.000 1.018 111 R CA -0.417 55.421 56.100 -0.437 0.000 0.899 111 R CB 1.415 31.643 30.300 -0.120 0.000 1.181 111 R HN 0.578 nan 8.270 nan 0.000 0.444 112 F N 1.362 121.095 119.950 -0.361 0.000 2.377 112 F HA 0.524 5.087 4.527 0.059 0.000 0.328 112 F C 0.728 176.352 175.800 -0.294 0.000 1.094 112 F CA 0.030 57.729 58.000 -0.501 0.000 1.093 112 F CB 1.917 40.260 39.000 -1.096 0.000 1.214 112 F HN 0.547 nan 8.300 nan 0.000 0.518 113 S N -1.357 114.381 115.700 0.063 0.000 2.636 113 S HA 0.601 5.107 4.470 0.060 0.000 0.266 113 S C -0.569 174.148 174.600 0.195 0.000 1.147 113 S CA -0.642 57.651 58.200 0.155 0.000 0.815 113 S CB 1.209 64.530 63.200 0.201 0.000 1.119 113 S HN 0.749 nan 8.310 nan 0.000 0.470 114 T N -1.738 112.899 114.554 0.138 0.000 2.990 114 T HA 0.762 5.148 4.350 0.060 0.000 0.296 114 T C 0.720 175.326 174.700 -0.156 0.000 1.189 114 T CA 0.164 62.297 62.100 0.056 0.000 0.938 114 T CB 0.200 69.103 68.868 0.057 0.000 1.994 114 T HN 0.769 nan 8.240 nan 0.000 0.584 115 V N -0.522 119.276 119.914 -0.193 0.000 3.161 115 V HA 0.383 4.539 4.120 0.060 0.000 0.221 115 V C 2.714 178.701 176.094 -0.179 0.000 1.296 115 V CA 0.615 62.692 62.300 -0.371 0.000 1.306 115 V CB -0.631 31.031 31.823 -0.268 0.000 1.171 115 V HN 0.990 nan 8.190 nan 0.000 0.513 116 A N 0.736 123.477 122.820 -0.132 0.000 1.832 116 A HA 0.256 4.612 4.320 0.060 0.000 0.214 116 A C 1.675 179.202 177.584 -0.095 0.000 1.204 116 A CA 1.236 53.190 52.037 -0.139 0.000 0.606 116 A CB -1.410 17.492 19.000 -0.163 0.000 0.849 116 A HN 0.688 nan 8.150 nan 0.000 0.445 117 G N 0.221 108.983 108.800 -0.064 0.000 2.460 117 G HA2 0.291 4.287 3.960 0.060 0.000 0.230 117 G HA3 0.291 4.287 3.960 0.060 0.000 0.230 117 G C -0.197 174.694 174.900 -0.016 0.000 1.248 117 G CA 0.139 45.216 45.100 -0.038 0.000 0.863 117 G HN 0.557 nan 8.290 nan 0.000 0.549 118 E N 0.499 120.692 120.200 -0.013 0.000 2.359 118 E HA 0.343 4.729 4.350 0.060 0.000 0.255 118 E C 1.772 178.392 176.600 0.033 0.000 1.191 118 E CA -0.175 56.231 56.400 0.010 0.000 0.952 118 E CB 0.560 30.263 29.700 0.004 0.000 1.152 118 E HN 0.284 nan 8.360 nan 0.000 0.496 119 S N -0.057 115.672 115.700 0.048 0.000 2.409 119 S HA -0.204 4.302 4.470 0.060 0.000 0.237 119 S C 1.519 176.146 174.600 0.046 0.000 1.060 119 S CA 1.653 59.890 58.200 0.063 0.000 1.052 119 S CB -0.413 62.827 63.200 0.067 0.000 0.871 119 S HN 0.681 nan 8.310 nan 0.000 0.465 120 G N 0.888 109.706 108.800 0.029 0.000 3.523 120 G HA2 0.343 4.340 3.960 0.060 0.000 0.270 120 G HA3 0.343 4.340 3.960 0.060 0.000 0.270 120 G C 0.278 175.190 174.900 0.019 0.000 1.134 120 G CA 0.057 45.169 45.100 0.020 0.000 0.825 120 G HN 0.541 nan 8.290 nan 0.000 0.534 121 S N -0.255 115.458 115.700 0.022 0.000 2.686 121 S HA 0.756 5.262 4.470 0.060 0.000 0.270 121 S C 0.354 174.972 174.600 0.031 0.000 1.194 121 S CA -0.214 57.998 58.200 0.019 0.000 0.990 121 S CB 1.654 64.861 63.200 0.010 0.000 1.029 121 S HN 0.548 nan 8.310 nan 0.000 0.560 122 A N 0.127 122.964 122.820 0.028 0.000 2.310 122 A HA 0.459 4.815 4.320 0.060 0.000 0.299 122 A C 0.569 178.182 177.584 0.049 0.000 1.147 122 A CA -0.699 51.358 52.037 0.033 0.000 0.818 122 A CB 0.054 19.064 19.000 0.017 0.000 1.096 122 A HN 0.824 nan 8.150 nan 0.000 0.495 123 D N 1.019 121.461 120.400 0.071 0.000 2.091 123 D HA -0.088 4.588 4.640 0.060 0.000 0.199 123 D C 1.319 177.662 176.300 0.072 0.000 0.980 123 D CA 2.235 56.298 54.000 0.105 0.000 0.831 123 D CB -0.468 40.418 40.800 0.145 0.000 0.987 123 D HN 0.685 nan 8.370 nan 0.000 0.460 124 T N 0.464 115.031 114.554 0.022 0.000 4.729 124 T HA 0.282 4.668 4.350 0.060 0.000 0.219 124 T C 0.477 175.161 174.700 -0.026 0.000 0.849 124 T CA -0.476 61.599 62.100 -0.040 0.000 0.968 124 T CB -1.216 67.547 68.868 -0.174 0.000 1.436 124 T HN -0.042 nan 8.240 nan 0.000 1.056 125 V N -1.445 118.475 119.914 0.011 0.000 3.074 125 V HA 0.654 4.810 4.120 0.060 0.000 0.314 125 V C 0.040 176.145 176.094 0.019 0.000 1.117 125 V CA -2.026 60.281 62.300 0.012 0.000 1.014 125 V CB 1.929 33.763 31.823 0.017 0.000 1.057 125 V HN 0.492 nan 8.190 nan 0.000 0.438 126 R N 1.335 121.838 120.500 0.005 0.000 2.316 126 R HA 0.552 4.928 4.340 0.060 0.000 0.314 126 R C -1.068 175.231 176.300 -0.003 0.000 1.069 126 R CA 0.414 56.504 56.100 -0.017 0.000 0.959 126 R CB 0.050 30.295 30.300 -0.093 0.000 0.987 126 R HN 1.032 nan 8.270 nan 0.000 0.446 127 D N 3.577 124.003 120.400 0.043 0.000 2.912 127 D HA 0.241 4.917 4.640 0.060 0.000 0.263 127 D C -2.832 173.553 176.300 0.142 0.000 1.152 127 D CA -0.942 53.109 54.000 0.085 0.000 0.728 127 D CB 1.749 42.581 40.800 0.053 0.000 1.337 127 D HN 0.238 nan 8.370 nan 0.000 0.435 128 P HA 0.362 nan 4.420 nan 0.000 0.272 128 P C -0.842 176.578 177.300 0.200 0.000 1.254 128 P CA -0.387 62.847 63.100 0.224 0.000 0.795 128 P CB 0.477 32.379 31.700 0.336 0.000 1.022 129 R N -0.005 120.637 120.500 0.237 0.000 2.561 129 R HA 0.508 4.884 4.340 0.060 0.000 0.297 129 R C -0.031 176.457 176.300 0.313 0.000 0.969 129 R CA -0.661 55.593 56.100 0.257 0.000 0.879 129 R CB 1.784 32.243 30.300 0.265 0.000 1.178 129 R HN 0.629 nan 8.270 nan 0.000 0.445 130 G N 1.775 110.781 108.800 0.343 0.000 2.380 130 G HA2 0.344 4.340 3.960 0.060 0.000 0.262 130 G HA3 0.344 4.340 3.960 0.060 0.000 0.262 130 G C -0.921 174.069 174.900 0.150 0.000 1.243 130 G CA 0.020 45.284 45.100 0.273 0.000 0.865 130 G HN 0.382 nan 8.290 nan 0.000 0.513 131 F N 3.181 123.065 119.950 -0.110 0.000 2.710 131 F HA 0.591 5.154 4.527 0.060 0.000 0.345 131 F C 0.278 175.848 175.800 -0.383 0.000 1.362 131 F CA -1.924 55.944 58.000 -0.221 0.000 1.175 131 F CB 0.671 39.657 39.000 -0.023 0.000 1.561 131 F HN 0.625 nan 8.300 nan 0.000 0.593 132 A N 3.073 125.660 122.820 -0.389 0.000 2.328 132 A HA 0.721 5.077 4.320 0.060 0.000 0.284 132 A C -0.999 176.180 177.584 -0.675 0.000 1.160 132 A CA -0.375 51.184 52.037 -0.796 0.000 0.818 132 A CB 0.670 18.635 19.000 -1.725 0.000 1.087 132 A HN 0.284 nan 8.150 nan 0.000 0.504 133 V N 3.204 122.816 119.914 -0.505 0.000 2.448 133 V HA 0.427 4.583 4.120 0.060 0.000 0.295 133 V C 0.072 175.945 176.094 -0.369 0.000 1.025 133 V CA -0.681 61.331 62.300 -0.479 0.000 0.859 133 V CB 1.638 32.961 31.823 -0.835 0.000 0.988 133 V HN 0.902 nan 8.190 nan 0.000 0.431 134 K N 4.623 124.836 120.400 -0.311 0.000 2.367 134 K HA 0.529 4.885 4.320 0.060 0.000 0.263 134 K C -1.559 174.691 176.600 -0.584 0.000 1.000 134 K CA -0.496 55.551 56.287 -0.401 0.000 0.891 134 K CB 0.706 32.881 32.500 -0.541 0.000 1.117 134 K HN 0.458 nan 8.250 nan 0.000 0.443 135 F N 4.033 123.731 119.950 -0.420 0.000 2.404 135 F HA 0.226 4.789 4.527 0.060 0.000 0.358 135 F C -0.185 175.468 175.800 -0.245 0.000 1.120 135 F CA -0.596 57.266 58.000 -0.229 0.000 1.144 135 F CB 0.441 39.377 39.000 -0.108 0.000 1.133 135 F HN 0.414 nan 8.300 nan 0.000 0.495 136 Y N 1.937 122.248 120.300 0.017 0.000 2.667 136 Y HA 0.178 4.764 4.550 0.060 0.000 0.340 136 Y C 1.254 177.074 175.900 -0.133 0.000 1.303 136 Y CA -0.837 57.184 58.100 -0.132 0.000 1.769 136 Y CB -0.765 37.487 38.460 -0.347 0.000 1.804 136 Y HN 0.583 nan 8.280 nan 0.000 0.451 137 T N -3.105 111.472 114.554 0.037 0.000 2.732 137 T HA 0.121 4.508 4.350 0.060 0.000 0.287 137 T C 0.930 175.593 174.700 -0.062 0.000 0.993 137 T CA -0.643 61.451 62.100 -0.011 0.000 0.966 137 T CB 0.924 69.764 68.868 -0.048 0.000 1.047 137 T HN 0.576 nan 8.240 nan 0.000 0.527 138 E N -0.572 119.585 120.200 -0.071 0.000 2.478 138 E HA 0.073 4.460 4.350 0.060 0.000 0.194 138 E C 0.321 176.879 176.600 -0.069 0.000 1.045 138 E CA 0.115 56.472 56.400 -0.071 0.000 0.868 138 E CB 0.155 29.820 29.700 -0.060 0.000 0.885 138 E HN 0.501 nan 8.360 nan 0.000 0.505 139 D N 0.295 120.646 120.400 -0.081 0.000 2.525 139 D HA 0.216 4.892 4.640 0.060 0.000 0.229 139 D C 0.418 176.672 176.300 -0.076 0.000 1.202 139 D CA 0.433 54.383 54.000 -0.082 0.000 0.828 139 D CB 0.413 41.150 40.800 -0.106 0.000 1.008 139 D HN 0.211 nan 8.370 nan 0.000 0.493 140 G N 0.494 109.253 108.800 -0.067 0.000 2.472 140 G HA2 -0.208 3.788 3.960 0.060 0.000 0.205 140 G HA3 -0.208 3.788 3.960 0.060 0.000 0.205 140 G C -0.580 174.287 174.900 -0.055 0.000 1.270 140 G CA -0.952 44.112 45.100 -0.060 0.000 0.974 140 G HN 0.189 nan 8.290 nan 0.000 0.542 141 N N -0.416 118.252 118.700 -0.055 0.000 2.405 141 N HA 0.589 5.365 4.740 0.060 0.000 0.299 141 N C -1.206 174.320 175.510 0.026 0.000 1.075 141 N CA -0.310 52.702 53.050 -0.065 0.000 0.884 141 N CB 1.561 39.958 38.487 -0.150 0.000 1.194 141 N HN 0.684 nan 8.380 nan 0.000 0.491 142 W N 2.607 123.806 121.300 -0.168 0.000 2.361 142 W HA 0.396 5.092 4.660 0.059 0.000 0.314 142 W C -1.288 175.180 176.519 -0.084 0.000 1.041 142 W CA -0.850 56.372 57.345 -0.204 0.000 1.241 142 W CB 0.584 29.796 29.460 -0.412 0.000 1.279 142 W HN 0.345 nan 8.180 nan 0.000 0.436 143 D N 6.232 126.551 120.400 -0.136 0.000 2.392 143 D HA 0.153 4.829 4.640 0.060 0.000 0.228 143 D C -0.936 175.058 176.300 -0.511 0.000 1.074 143 D CA -0.435 53.413 54.000 -0.252 0.000 0.838 143 D CB 1.906 42.667 40.800 -0.065 0.000 1.067 143 D HN 0.274 nan 8.370 nan 0.000 0.511 144 L N 4.441 125.227 121.223 -0.728 0.000 2.314 144 L HA 0.204 4.580 4.340 0.060 0.000 0.275 144 L C -0.682 175.898 176.870 -0.483 0.000 1.068 144 L CA -0.652 53.716 54.840 -0.787 0.000 0.894 144 L CB 0.988 42.344 42.059 -1.171 0.000 1.275 144 L HN 0.062 nan 8.230 nan 0.000 0.432 145 V N 5.645 125.347 119.914 -0.354 0.000 2.223 145 V HA 0.477 4.633 4.120 0.060 0.000 0.249 145 V C 1.093 177.059 176.094 -0.213 0.000 1.233 145 V CA 0.041 62.140 62.300 -0.335 0.000 1.131 145 V CB -0.363 31.228 31.823 -0.388 0.000 1.298 145 V HN 0.802 nan 8.190 nan 0.000 0.498 146 G N 3.354 112.052 108.800 -0.170 0.000 2.552 146 G HA2 0.536 4.532 3.960 0.060 0.000 0.318 146 G HA3 0.536 4.532 3.960 0.060 0.000 0.318 146 G C -0.600 174.297 174.900 -0.004 0.000 1.240 146 G CA -0.665 44.405 45.100 -0.049 0.000 1.002 146 G HN 0.547 nan 8.290 nan 0.000 0.493 147 N N -1.971 116.751 118.700 0.036 0.000 3.002 147 N HA 0.194 4.970 4.740 0.060 0.000 0.331 147 N C 0.624 176.254 175.510 0.199 0.000 1.384 147 N CA -0.580 52.547 53.050 0.128 0.000 0.780 147 N CB 1.484 40.024 38.487 0.087 0.000 1.492 147 N HN 0.678 nan 8.380 nan 0.000 0.608 148 N N -1.427 117.420 118.700 0.245 0.000 2.270 148 N HA -0.003 4.773 4.740 0.060 0.000 0.198 148 N C -0.434 175.177 175.510 0.169 0.000 1.117 148 N CA -0.023 53.243 53.050 0.360 0.000 0.845 148 N CB 0.704 39.419 38.487 0.379 0.000 0.980 148 N HN 0.145 nan 8.380 nan 0.000 0.486 149 T N 0.424 114.849 114.554 -0.214 0.000 2.908 149 T HA 0.381 4.767 4.350 0.060 0.000 0.290 149 T C -2.308 171.881 174.700 -0.851 0.000 1.034 149 T CA -2.268 59.316 62.100 -0.859 0.000 1.010 149 T CB 1.933 70.215 68.868 -0.976 0.000 1.068 149 T HN -0.128 nan 8.240 nan 0.000 0.481 150 P HA 0.270 nan 4.420 nan 0.000 0.257 150 P C 0.215 177.224 177.300 -0.486 0.000 1.241 150 P CA 0.092 62.783 63.100 -0.681 0.000 0.816 150 P CB -0.202 31.141 31.700 -0.595 0.000 1.150 151 I N -6.126 114.108 120.570 -0.560 0.000 3.206 151 I HA 0.719 4.925 4.170 0.060 0.000 0.313 151 I C -0.895 175.047 176.117 -0.292 0.000 1.103 151 I CA -1.482 59.565 61.300 -0.422 0.000 0.985 151 I CB 1.771 39.462 38.000 -0.514 0.000 1.240 151 I HN -0.327 nan 8.210 nan 0.000 0.464 152 F N 0.193 119.903 119.950 -0.399 0.000 2.675 152 F HA 0.552 5.115 4.527 0.060 0.000 0.324 152 F C -0.101 175.521 175.800 -0.297 0.000 1.106 152 F CA -1.342 56.470 58.000 -0.312 0.000 0.970 152 F CB 1.700 40.642 39.000 -0.097 0.000 1.385 152 F HN 0.413 nan 8.300 nan 0.000 0.489 153 F N 2.112 121.530 119.950 -0.887 0.000 2.407 153 F HA 0.159 4.724 4.527 0.063 0.000 0.299 153 F C 0.707 176.304 175.800 -0.338 0.000 1.097 153 F CA 0.662 58.280 58.000 -0.636 0.000 1.422 153 F CB -0.549 37.921 39.000 -0.883 0.000 1.067 153 F HN 0.163 nan 8.300 nan 0.000 0.539 154 I N -2.223 118.362 120.570 0.026 0.000 3.095 154 I HA 0.482 4.688 4.170 0.060 0.000 0.310 154 I C 0.450 176.674 176.117 0.178 0.000 1.196 154 I CA -1.075 60.295 61.300 0.115 0.000 0.985 154 I CB 2.482 40.578 38.000 0.161 0.000 1.250 154 I HN -0.069 nan 8.210 nan 0.000 0.446 155 R N 0.198 120.775 120.500 0.128 0.000 2.476 155 R HA 0.366 4.742 4.340 0.060 0.000 0.276 155 R C -0.670 175.699 176.300 0.116 0.000 0.941 155 R CA -0.271 55.899 56.100 0.117 0.000 1.088 155 R CB 0.491 30.837 30.300 0.077 0.000 1.216 155 R HN 0.615 nan 8.270 nan 0.000 0.533 156 D N 0.959 121.438 120.400 0.132 0.000 2.471 156 D HA 0.321 4.997 4.640 0.060 0.000 0.245 156 D C 0.694 177.087 176.300 0.155 0.000 1.116 156 D CA -0.240 53.832 54.000 0.120 0.000 0.853 156 D CB 2.025 42.888 40.800 0.104 0.000 1.123 156 D HN 0.101 nan 8.370 nan 0.000 0.540 157 A N 4.235 127.133 122.820 0.130 0.000 2.054 157 A HA -0.203 4.153 4.320 0.060 0.000 0.223 157 A C 2.156 179.853 177.584 0.189 0.000 1.169 157 A CA 1.127 53.253 52.037 0.147 0.000 0.655 157 A CB -0.445 18.604 19.000 0.081 0.000 0.812 157 A HN 0.744 nan 8.150 nan 0.000 0.462 158 L N -1.764 119.546 121.223 0.145 0.000 2.353 158 L HA -0.109 4.267 4.340 0.060 0.000 0.220 158 L C 1.584 178.551 176.870 0.162 0.000 1.133 158 L CA 0.685 55.604 54.840 0.131 0.000 0.798 158 L CB -0.149 41.966 42.059 0.094 0.000 0.922 158 L HN 0.368 nan 8.230 nan 0.000 0.445 159 L N -2.472 118.883 121.223 0.220 0.000 2.693 159 L HA 0.019 4.395 4.340 0.060 0.000 0.235 159 L C 1.532 178.589 176.870 0.312 0.000 1.127 159 L CA 0.093 55.097 54.840 0.272 0.000 0.914 159 L CB 0.035 42.283 42.059 0.315 0.000 1.193 159 L HN 0.036 nan 8.230 nan 0.000 0.502 160 F N 1.926 121.974 119.950 0.162 0.000 2.060 160 F HA -0.032 4.531 4.527 0.059 0.000 0.295 160 F C -0.556 175.275 175.800 0.052 0.000 1.120 160 F CA 1.182 59.295 58.000 0.187 0.000 1.205 160 F CB -1.205 37.897 39.000 0.169 0.000 0.986 160 F HN 0.069 nan 8.300 nan 0.000 0.470 161 P HA -0.174 nan 4.420 nan 0.000 0.215 161 P C 1.908 178.814 177.300 -0.658 0.000 1.157 161 P CA 2.601 65.477 63.100 -0.373 0.000 0.874 161 P CB -0.143 31.424 31.700 -0.221 0.000 0.790 162 S N -1.194 114.267 115.700 -0.397 0.000 2.370 162 S HA -0.192 4.314 4.470 0.060 0.000 0.226 162 S C 1.652 175.855 174.600 -0.661 0.000 1.033 162 S CA 1.227 59.196 58.200 -0.386 0.000 1.011 162 S CB -1.267 61.896 63.200 -0.062 0.000 0.852 162 S HN 0.138 nan 8.310 nan 0.000 0.457 163 F N 2.969 122.424 119.950 -0.826 0.000 2.051 163 F HA -0.130 4.434 4.527 0.061 0.000 0.296 163 F C 1.895 177.148 175.800 -0.912 0.000 1.122 163 F CA 1.214 58.502 58.000 -1.188 0.000 1.201 163 F CB -0.537 38.108 39.000 -0.590 0.000 0.978 163 F HN 0.047 nan 8.300 nan 0.000 0.472 164 I N 0.612 120.566 120.570 -1.027 0.000 2.315 164 I HA -0.341 3.865 4.170 0.060 0.000 0.251 164 I C 2.517 178.261 176.117 -0.622 0.000 1.125 164 I CA 1.739 62.487 61.300 -0.919 0.000 1.392 164 I CB -1.871 35.691 38.000 -0.731 0.000 1.065 164 I HN 0.401 nan 8.210 nan 0.000 0.424 165 H N 0.353 119.047 119.070 -0.627 0.000 2.326 165 H HA -0.129 4.463 4.556 0.060 0.000 0.301 165 H C 2.484 177.489 175.328 -0.539 0.000 1.081 165 H CA 1.547 57.314 56.048 -0.469 0.000 1.334 165 H CB 0.153 29.708 29.762 -0.346 0.000 1.385 165 H HN 0.380 nan 8.280 nan 0.000 0.504 166 S N 0.610 115.960 115.700 -0.583 0.000 2.440 166 S HA -0.158 4.348 4.470 0.060 0.000 0.238 166 S C 1.769 175.946 174.600 -0.705 0.000 1.010 166 S CA 0.990 58.807 58.200 -0.638 0.000 0.972 166 S CB -0.003 62.687 63.200 -0.850 0.000 0.774 166 S HN 0.356 nan 8.310 nan 0.000 0.501 167 Q N 0.645 119.929 119.800 -0.859 0.000 2.403 167 Q HA 0.341 4.717 4.340 0.060 0.000 0.203 167 Q C 0.497 176.210 176.000 -0.479 0.000 0.932 167 Q CA 0.473 55.812 55.803 -0.773 0.000 0.945 167 Q CB 0.289 28.420 28.738 -1.012 0.000 1.045 167 Q HN 0.672 nan 8.270 nan 0.000 0.511 168 K N -0.004 120.156 120.400 -0.400 0.000 2.209 168 K HA 0.456 4.812 4.320 0.060 0.000 0.252 168 K C -0.099 176.347 176.600 -0.257 0.000 1.062 168 K CA -0.925 55.188 56.287 -0.290 0.000 1.003 168 K CB 0.964 33.313 32.500 -0.253 0.000 1.495 168 K HN -0.135 nan 8.250 nan 0.000 0.641 169 R N 1.469 121.824 120.500 -0.242 0.000 2.594 169 R HA 0.059 4.435 4.340 0.060 0.000 0.272 169 R C 0.012 176.213 176.300 -0.166 0.000 1.074 169 R CA -0.281 55.685 56.100 -0.225 0.000 1.105 169 R CB 0.087 30.186 30.300 -0.334 0.000 1.008 169 R HN 0.467 nan 8.270 nan 0.000 0.472 170 N N 3.075 121.701 118.700 -0.123 0.000 2.412 170 N HA -0.020 4.756 4.740 0.060 0.000 0.254 170 N C -1.445 174.030 175.510 -0.057 0.000 1.232 170 N CA -1.129 51.868 53.050 -0.088 0.000 0.880 170 N CB 0.723 39.176 38.487 -0.057 0.000 1.076 170 N HN 0.323 nan 8.380 nan 0.000 0.458 171 P HA -0.228 nan 4.420 nan 0.000 0.220 171 P C 0.455 177.735 177.300 -0.033 0.000 1.144 171 P CA 1.477 64.536 63.100 -0.067 0.000 0.800 171 P CB 0.256 31.902 31.700 -0.090 0.000 0.772 172 Q N -0.442 119.346 119.800 -0.020 0.000 2.471 172 Q HA 0.001 4.377 4.340 0.060 0.000 0.241 172 Q C 1.849 177.852 176.000 0.005 0.000 0.886 172 Q CA 1.062 56.857 55.803 -0.014 0.000 0.953 172 Q CB 0.170 28.899 28.738 -0.016 0.000 1.108 172 Q HN 0.217 nan 8.270 nan 0.000 0.575 173 T N -3.278 111.286 114.554 0.017 0.000 3.051 173 T HA 0.012 4.398 4.350 0.060 0.000 0.255 173 T C 0.491 175.251 174.700 0.101 0.000 1.085 173 T CA 0.935 63.054 62.100 0.032 0.000 1.109 173 T CB -0.050 68.823 68.868 0.009 0.000 0.921 173 T HN 0.536 nan 8.240 nan 0.000 0.488 174 H N -0.177 118.858 119.070 -0.059 0.000 3.415 174 H HA -0.105 4.487 4.556 0.060 0.000 0.213 174 H C -0.453 174.838 175.328 -0.063 0.000 1.091 174 H CA 0.534 56.543 56.048 -0.065 0.000 1.182 174 H CB -2.231 27.499 29.762 -0.053 0.000 1.160 174 H HN 0.523 nan 8.280 nan 0.000 0.319 175 L N 0.494 121.671 121.223 -0.076 0.000 2.387 175 L HA 0.352 4.728 4.340 0.060 0.000 0.266 175 L C 0.842 177.634 176.870 -0.129 0.000 1.059 175 L CA -1.045 53.730 54.840 -0.109 0.000 0.801 175 L CB 0.677 42.703 42.059 -0.056 0.000 1.223 175 L HN -0.071 nan 8.230 nan 0.000 0.456 176 K N 1.424 121.751 120.400 -0.121 0.000 2.379 176 K HA 0.104 4.460 4.320 0.060 0.000 0.284 176 K C -0.919 175.628 176.600 -0.089 0.000 1.044 176 K CA -0.081 56.136 56.287 -0.116 0.000 0.974 176 K CB 0.610 33.055 32.500 -0.091 0.000 0.962 176 K HN 0.421 nan 8.250 nan 0.000 0.474 177 D N 4.589 124.931 120.400 -0.096 0.000 2.414 177 D HA 0.146 4.822 4.640 0.060 0.000 0.232 177 D C -1.547 174.738 176.300 -0.026 0.000 1.070 177 D CA -2.067 51.895 54.000 -0.063 0.000 0.839 177 D CB 1.617 42.373 40.800 -0.073 0.000 1.079 177 D HN 0.152 nan 8.370 nan 0.000 0.521 178 P HA -0.079 nan 4.420 nan 0.000 0.221 178 P C 0.679 178.122 177.300 0.238 0.000 1.150 178 P CA 0.621 63.844 63.100 0.206 0.000 0.800 178 P CB 0.815 32.594 31.700 0.132 0.000 0.787 179 D N -0.615 119.845 120.400 0.100 0.000 2.144 179 D HA -0.043 4.633 4.640 0.060 0.000 0.200 179 D C 2.128 178.451 176.300 0.039 0.000 0.978 179 D CA 1.086 55.128 54.000 0.069 0.000 0.833 179 D CB -0.369 40.453 40.800 0.038 0.000 0.961 179 D HN 0.209 nan 8.370 nan 0.000 0.470 180 M N 0.077 119.662 119.600 -0.024 0.000 2.098 180 M HA -0.127 4.389 4.480 0.060 0.000 0.262 180 M C 2.385 178.568 176.300 -0.194 0.000 1.072 180 M CA 0.817 56.060 55.300 -0.096 0.000 1.133 180 M CB -0.108 32.398 32.600 -0.156 0.000 1.344 180 M HN -0.138 nan 8.290 nan 0.000 0.414 181 V N -0.663 119.070 119.914 -0.302 0.000 2.252 181 V HA -0.305 3.851 4.120 0.060 0.000 0.249 181 V C 1.822 177.532 176.094 -0.639 0.000 1.056 181 V CA 2.242 64.140 62.300 -0.670 0.000 1.022 181 V CB -0.891 30.504 31.823 -0.714 0.000 0.641 181 V HN 0.579 nan 8.190 nan 0.000 0.445 182 W N -0.062 121.218 121.300 -0.033 0.000 2.443 182 W HA -0.033 4.661 4.660 0.057 0.000 0.296 182 W C 2.354 178.908 176.519 0.058 0.000 1.202 182 W CA 0.942 58.348 57.345 0.102 0.000 1.312 182 W CB -0.482 29.042 29.460 0.106 0.000 1.120 182 W HN 0.276 nan 8.180 nan 0.000 0.536 183 D N -0.177 120.338 120.400 0.192 0.000 2.190 183 D HA -0.268 4.408 4.640 0.060 0.000 0.200 183 D C 1.787 178.180 176.300 0.156 0.000 0.992 183 D CA 1.327 55.396 54.000 0.115 0.000 0.854 183 D CB -0.291 40.565 40.800 0.093 0.000 0.936 183 D HN 0.057 nan 8.370 nan 0.000 0.462 184 F N -0.304 119.633 119.950 -0.021 0.000 2.037 184 F HA -0.058 4.505 4.527 0.061 0.000 0.291 184 F C 1.859 177.717 175.800 0.096 0.000 1.137 184 F CA 1.240 59.221 58.000 -0.032 0.000 1.178 184 F CB -0.620 38.263 39.000 -0.195 0.000 0.995 184 F HN 0.010 nan 8.300 nan 0.000 0.472 185 W N 1.347 122.713 121.300 0.109 0.000 2.305 185 W HA -0.258 4.442 4.660 0.066 0.000 0.308 185 W C 3.049 179.518 176.519 -0.084 0.000 1.226 185 W CA 2.186 59.523 57.345 -0.012 0.000 1.253 185 W CB -1.835 27.637 29.460 0.020 0.000 1.146 185 W HN 0.315 nan 8.180 nan 0.000 0.507 186 S N -0.213 115.627 115.700 0.234 0.000 2.399 186 S HA -0.158 4.348 4.470 0.060 0.000 0.231 186 S C 1.817 176.409 174.600 -0.013 0.000 1.022 186 S CA 1.297 59.547 58.200 0.083 0.000 0.983 186 S CB -0.935 62.324 63.200 0.098 0.000 0.803 186 S HN 0.288 nan 8.310 nan 0.000 0.480 187 L N 0.161 121.350 121.223 -0.056 0.000 2.558 187 L HA 0.257 4.633 4.340 0.060 0.000 0.225 187 L C 0.565 177.330 176.870 -0.175 0.000 1.128 187 L CA 0.128 54.906 54.840 -0.102 0.000 0.868 187 L CB -0.077 41.922 42.059 -0.100 0.000 1.006 187 L HN 0.120 nan 8.230 nan 0.000 0.454 188 R N -0.484 119.884 120.500 -0.220 0.000 2.585 188 R HA 0.263 4.639 4.340 0.060 0.000 0.278 188 R C -2.169 174.055 176.300 -0.127 0.000 1.663 188 R CA -1.845 54.129 56.100 -0.210 0.000 1.592 188 R CB 0.353 30.429 30.300 -0.373 0.000 1.200 188 R HN -0.138 nan 8.270 nan 0.000 0.611 189 P HA -0.214 nan 4.420 nan 0.000 0.218 189 P C 1.236 178.458 177.300 -0.130 0.000 1.146 189 P CA 1.064 64.078 63.100 -0.143 0.000 0.813 189 P CB 0.322 31.942 31.700 -0.134 0.000 0.778 190 E N 0.540 120.681 120.200 -0.098 0.000 2.448 190 E HA -0.190 4.196 4.350 0.060 0.000 0.203 190 E C 1.354 177.900 176.600 -0.091 0.000 1.046 190 E CA 1.779 58.129 56.400 -0.085 0.000 0.871 190 E CB -0.882 28.787 29.700 -0.052 0.000 0.790 190 E HN 0.385 nan 8.360 nan 0.000 0.545 191 S N 0.716 116.357 115.700 -0.099 0.000 2.425 191 S HA 0.013 4.519 4.470 0.060 0.000 0.225 191 S C 2.229 176.692 174.600 -0.229 0.000 1.024 191 S CA 0.281 58.405 58.200 -0.127 0.000 0.951 191 S CB -0.657 62.536 63.200 -0.013 0.000 0.796 191 S HN 0.239 nan 8.310 nan 0.000 0.498 192 L N 1.208 122.302 121.223 -0.214 0.000 2.119 192 L HA -0.322 4.054 4.340 0.060 0.000 0.226 192 L C 2.944 179.768 176.870 -0.076 0.000 1.093 192 L CA 2.255 56.983 54.840 -0.186 0.000 0.806 192 L CB -0.945 41.005 42.059 -0.183 0.000 0.902 192 L HN 0.450 nan 8.230 nan 0.000 0.444 193 H N -0.277 118.663 119.070 -0.216 0.000 2.267 193 H HA -0.233 4.364 4.556 0.068 0.000 0.297 193 H C 2.195 177.311 175.328 -0.353 0.000 1.080 193 H CA 2.283 58.182 56.048 -0.248 0.000 1.278 193 H CB -0.207 29.406 29.762 -0.249 0.000 1.365 193 H HN 0.260 nan 8.280 nan 0.000 0.489 194 Q N 0.268 119.813 119.800 -0.425 0.000 2.224 194 Q HA -0.037 4.339 4.340 0.060 0.000 0.203 194 Q C 2.383 178.051 176.000 -0.554 0.000 0.970 194 Q CA 1.286 56.671 55.803 -0.697 0.000 0.865 194 Q CB -0.488 27.572 28.738 -1.131 0.000 0.922 194 Q HN 0.332 nan 8.270 nan 0.000 0.445 195 V N -0.033 119.621 119.914 -0.434 0.000 2.343 195 V HA -0.257 3.899 4.120 0.060 0.000 0.247 195 V C 2.210 178.370 176.094 0.110 0.000 1.051 195 V CA 1.866 64.014 62.300 -0.252 0.000 1.036 195 V CB -0.767 30.822 31.823 -0.390 0.000 0.654 195 V HN 0.334 nan 8.190 nan 0.000 0.451 196 S N -0.221 115.542 115.700 0.105 0.000 2.344 196 S HA -0.194 4.312 4.470 0.060 0.000 0.217 196 S C 1.811 176.549 174.600 0.230 0.000 1.033 196 S CA 1.821 60.192 58.200 0.285 0.000 1.017 196 S CB -0.549 62.837 63.200 0.309 0.000 0.941 196 S HN 0.551 nan 8.310 nan 0.000 0.430 197 F N 2.187 121.946 119.950 -0.317 0.000 2.141 197 F HA -0.188 4.373 4.527 0.057 0.000 0.300 197 F C 1.882 177.661 175.800 -0.035 0.000 1.079 197 F CA 1.128 58.970 58.000 -0.265 0.000 1.264 197 F CB -0.492 38.203 39.000 -0.509 0.000 1.011 197 F HN 0.168 nan 8.300 nan 0.000 0.487 198 L N -0.677 120.703 121.223 0.262 0.000 2.023 198 L HA -0.083 4.293 4.340 0.060 0.000 0.205 198 L C 1.783 178.712 176.870 0.099 0.000 1.073 198 L CA 1.775 56.719 54.840 0.174 0.000 0.745 198 L CB -1.106 40.992 42.059 0.065 0.000 0.900 198 L HN 0.014 nan 8.230 nan 0.000 0.435 199 F N 0.230 120.269 119.950 0.148 0.000 2.802 199 F HA 0.085 4.648 4.527 0.059 0.000 0.302 199 F C 1.566 177.452 175.800 0.142 0.000 1.211 199 F CA 0.381 58.478 58.000 0.161 0.000 1.431 199 F CB -0.932 38.179 39.000 0.185 0.000 1.114 199 F HN 0.231 nan 8.300 nan 0.000 0.567 200 S N -1.338 114.502 115.700 0.234 0.000 2.719 200 S HA 0.153 4.659 4.470 0.060 0.000 0.285 200 S C 1.118 175.758 174.600 0.066 0.000 1.137 200 S CA -0.772 57.517 58.200 0.148 0.000 1.012 200 S CB 0.827 64.117 63.200 0.149 0.000 1.134 200 S HN 0.138 nan 8.310 nan 0.000 0.544 201 D N 0.534 120.946 120.400 0.020 0.000 2.389 201 D HA -0.051 4.625 4.640 0.060 0.000 0.221 201 D C 1.282 177.586 176.300 0.007 0.000 0.974 201 D CA 0.594 54.598 54.000 0.007 0.000 0.923 201 D CB -0.109 40.684 40.800 -0.012 0.000 0.892 201 D HN 0.403 nan 8.370 nan 0.000 0.518 202 R N 0.180 120.667 120.500 -0.021 0.000 2.317 202 R HA 0.131 4.507 4.340 0.060 0.000 0.208 202 R C 1.990 178.367 176.300 0.128 0.000 0.914 202 R CA 0.170 56.280 56.100 0.017 0.000 1.060 202 R CB -0.430 29.746 30.300 -0.207 0.000 1.015 202 R HN 0.116 nan 8.270 nan 0.000 0.498 203 G N 1.043 109.898 108.800 0.092 0.000 2.484 203 G HA2 -0.024 3.972 3.960 0.060 0.000 0.218 203 G HA3 -0.024 3.972 3.960 0.060 0.000 0.218 203 G C 0.747 175.691 174.900 0.074 0.000 1.130 203 G CA 0.219 45.369 45.100 0.083 0.000 0.784 203 G HN 0.218 nan 8.290 nan 0.000 0.543 204 I N 1.848 122.457 120.570 0.066 0.000 2.641 204 I HA 0.248 4.454 4.170 0.060 0.000 0.275 204 I C -2.635 173.521 176.117 0.064 0.000 1.129 204 I CA -2.026 59.307 61.300 0.055 0.000 1.094 204 I CB 2.616 40.626 38.000 0.016 0.000 1.232 204 I HN -0.139 nan 8.210 nan 0.000 0.503 205 P HA 0.102 nan 4.420 nan 0.000 0.279 205 P C -0.570 176.784 177.300 0.090 0.000 1.239 205 P CA -0.197 62.972 63.100 0.114 0.000 0.789 205 P CB 1.097 32.901 31.700 0.173 0.000 0.933 206 D N 2.370 122.811 120.400 0.070 0.000 2.441 206 D HA 0.354 5.030 4.640 0.060 0.000 0.243 206 D C 0.837 177.203 176.300 0.109 0.000 1.257 206 D CA 1.093 55.139 54.000 0.076 0.000 1.027 206 D CB -1.032 39.752 40.800 -0.025 0.000 1.084 206 D HN 0.695 nan 8.370 nan 0.000 0.514 207 G N 3.519 112.394 108.800 0.124 0.000 2.781 207 G HA2 -0.247 3.749 3.960 0.060 0.000 0.683 207 G HA3 -0.247 3.749 3.960 0.060 0.000 0.683 207 G C 0.646 175.463 174.900 -0.139 0.000 1.390 207 G CA -0.320 44.710 45.100 -0.117 0.000 0.850 207 G HN 0.576 nan 8.290 nan 0.000 0.557 208 H N 0.677 119.652 119.070 -0.158 0.000 2.448 208 H HA 0.041 4.633 4.556 0.060 0.000 0.292 208 H C 2.718 177.902 175.328 -0.241 0.000 1.035 208 H CA 1.400 57.178 56.048 -0.449 0.000 1.349 208 H CB 0.037 29.022 29.762 -1.295 0.000 1.425 208 H HN 0.570 nan 8.280 nan 0.000 0.539 209 R N 0.569 121.062 120.500 -0.011 0.000 2.293 209 R HA -0.078 4.298 4.340 0.060 0.000 0.219 209 R C 0.325 176.509 176.300 -0.193 0.000 1.091 209 R CA 0.732 56.807 56.100 -0.041 0.000 1.004 209 R CB -0.103 30.135 30.300 -0.103 0.000 0.865 209 R HN 0.409 nan 8.270 nan 0.000 0.469 210 H N -0.258 118.822 119.070 0.018 0.000 2.524 210 H HA 0.244 4.836 4.556 0.059 0.000 0.297 210 H C -0.072 175.335 175.328 0.132 0.000 1.115 210 H CA -0.207 55.867 56.048 0.044 0.000 1.027 210 H CB 0.060 29.838 29.762 0.026 0.000 1.591 210 H HN 0.131 nan 8.280 nan 0.000 0.543 211 M N -2.499 117.274 119.600 0.289 0.000 2.683 211 M HA 0.534 5.050 4.480 0.060 0.000 0.274 211 M C -1.517 175.098 176.300 0.525 0.000 1.272 211 M CA -1.116 54.404 55.300 0.366 0.000 0.833 211 M CB 2.450 35.261 32.600 0.352 0.000 1.708 211 M HN -0.262 nan 8.290 nan 0.000 0.463 212 D N 0.439 121.122 120.400 0.472 0.000 2.332 212 D HA 0.662 5.338 4.640 0.060 0.000 0.252 212 D C -0.602 175.807 176.300 0.182 0.000 1.050 212 D CA -0.022 54.182 54.000 0.340 0.000 0.970 212 D CB 2.069 42.956 40.800 0.144 0.000 1.141 212 D HN 0.855 nan 8.370 nan 0.000 0.485 213 G N 0.206 108.632 108.800 -0.623 0.000 2.513 213 G HA2 0.551 4.547 3.960 0.060 0.000 0.317 213 G HA3 0.551 4.547 3.960 0.060 0.000 0.317 213 G C -1.588 172.304 174.900 -1.680 0.000 1.277 213 G CA -0.350 43.841 45.100 -1.514 0.000 0.955 213 G HN 0.239 nan 8.290 nan 0.000 0.484 214 Y N 0.056 119.936 120.300 -0.700 0.000 2.545 214 Y HA 0.545 5.132 4.550 0.061 0.000 0.348 214 Y C 1.106 176.935 175.900 -0.117 0.000 1.002 214 Y CA -0.569 57.329 58.100 -0.337 0.000 1.039 214 Y CB 2.643 40.933 38.460 -0.284 0.000 1.271 214 Y HN 0.572 nan 8.280 nan 0.000 0.467 215 G N -0.302 108.599 108.800 0.168 0.000 2.939 215 G HA2 0.182 4.178 3.960 0.060 0.000 0.210 215 G HA3 0.182 4.178 3.960 0.060 0.000 0.210 215 G C 0.896 175.831 174.900 0.058 0.000 1.160 215 G CA 0.720 45.959 45.100 0.232 0.000 0.770 215 G HN 0.691 nan 8.290 nan 0.000 0.543 216 S N -0.389 115.240 115.700 -0.119 0.000 4.067 216 S HA -0.278 4.229 4.470 0.060 0.000 0.505 216 S C 0.955 175.301 174.600 -0.424 0.000 1.684 216 S CA 1.564 59.559 58.200 -0.342 0.000 4.003 216 S CB -1.309 61.590 63.200 -0.503 0.000 1.163 216 S HN 0.665 nan 8.310 nan 0.000 0.458 217 H N 2.196 121.074 119.070 -0.321 0.000 3.016 217 H HA 0.141 4.734 4.556 0.061 0.000 0.345 217 H C 0.574 175.461 175.328 -0.735 0.000 1.066 217 H CA 1.107 56.818 56.048 -0.561 0.000 1.390 217 H CB -0.144 29.147 29.762 -0.785 0.000 1.344 217 H HN 0.393 nan 8.280 nan 0.000 0.605 218 T N 3.987 118.246 114.554 -0.490 0.000 2.832 218 T HA 0.239 4.625 4.350 0.060 0.000 0.296 218 T C 0.294 174.778 174.700 -0.360 0.000 0.968 218 T CA -0.050 61.782 62.100 -0.448 0.000 1.107 218 T CB 0.053 68.779 68.868 -0.236 0.000 0.916 218 T HN 0.226 nan 8.240 nan 0.000 0.517 219 F N 1.372 121.402 119.950 0.133 0.000 2.695 219 F HA 0.654 5.217 4.527 0.061 0.000 0.392 219 F C 0.685 176.675 175.800 0.316 0.000 1.209 219 F CA -1.065 57.082 58.000 0.245 0.000 1.138 219 F CB 1.028 40.253 39.000 0.374 0.000 1.557 219 F HN 0.150 nan 8.300 nan 0.000 0.496 220 K N 1.175 121.891 120.400 0.526 0.000 2.513 220 K HA 0.589 4.945 4.320 0.060 0.000 0.251 220 K C -1.944 174.782 176.600 0.210 0.000 0.939 220 K CA -0.400 56.093 56.287 0.343 0.000 0.793 220 K CB 1.957 34.659 32.500 0.336 0.000 1.241 220 K HN 0.479 nan 8.250 nan 0.000 0.431 221 L N 2.994 124.289 121.223 0.120 0.000 2.362 221 L HA 0.633 5.009 4.340 0.060 0.000 0.271 221 L C -0.735 176.157 176.870 0.036 0.000 1.002 221 L CA -1.263 53.619 54.840 0.069 0.000 0.818 221 L CB 2.149 44.232 42.059 0.040 0.000 1.298 221 L HN 0.221 nan 8.230 nan 0.000 0.420 222 V N 1.556 121.485 119.914 0.025 0.000 2.588 222 V HA 0.340 4.496 4.120 0.060 0.000 0.304 222 V C -0.329 175.774 176.094 0.016 0.000 1.042 222 V CA -0.813 61.483 62.300 -0.006 0.000 0.877 222 V CB 1.841 33.664 31.823 -0.001 0.000 0.996 222 V HN 0.943 nan 8.190 nan 0.000 0.425 223 N N 4.256 122.961 118.700 0.008 0.000 2.531 223 N HA 0.528 5.304 4.740 0.060 0.000 0.301 223 N C 1.169 176.680 175.510 0.002 0.000 1.310 223 N CA 0.022 53.078 53.050 0.011 0.000 0.949 223 N CB 0.431 38.916 38.487 -0.004 0.000 1.111 223 N HN 0.515 nan 8.380 nan 0.000 0.565 224 A N -0.867 121.951 122.820 -0.003 0.000 1.872 224 A HA -0.102 4.254 4.320 0.060 0.000 0.214 224 A C 1.426 179.005 177.584 -0.007 0.000 1.187 224 A CA 1.467 53.501 52.037 -0.004 0.000 0.614 224 A CB -0.923 18.074 19.000 -0.005 0.000 0.826 224 A HN 0.709 nan 8.150 nan 0.000 0.442 225 D N -1.023 119.369 120.400 -0.014 0.000 2.310 225 D HA 0.111 4.787 4.640 0.060 0.000 0.212 225 D C 1.330 177.625 176.300 -0.009 0.000 0.965 225 D CA 1.366 55.357 54.000 -0.015 0.000 0.879 225 D CB -0.091 40.694 40.800 -0.024 0.000 0.921 225 D HN 0.685 nan 8.370 nan 0.000 0.510 226 G N 1.558 110.354 108.800 -0.006 0.000 2.134 226 G HA2 -0.257 3.739 3.960 0.060 0.000 0.209 226 G HA3 -0.257 3.739 3.960 0.060 0.000 0.209 226 G C 0.013 174.904 174.900 -0.014 0.000 0.993 226 G CA -0.048 45.061 45.100 0.014 0.000 0.669 226 G HN 0.370 nan 8.290 nan 0.000 0.519 227 E N 0.457 120.623 120.200 -0.056 0.000 2.259 227 E HA 0.669 5.055 4.350 0.060 0.000 0.281 227 E C 0.551 177.051 176.600 -0.167 0.000 1.027 227 E CA 0.111 56.441 56.400 -0.116 0.000 0.838 227 E CB 0.840 30.494 29.700 -0.076 0.000 1.066 227 E HN 0.699 nan 8.360 nan 0.000 0.401 228 A N 3.212 125.828 122.820 -0.340 0.000 2.330 228 A HA 0.736 5.092 4.320 0.060 0.000 0.329 228 A C -0.803 176.821 177.584 0.067 0.000 1.135 228 A CA -0.541 51.329 52.037 -0.277 0.000 0.817 228 A CB 1.273 19.834 19.000 -0.731 0.000 1.269 228 A HN 0.527 nan 8.150 nan 0.000 0.469 229 V N -2.272 117.728 119.914 0.144 0.000 3.178 229 V HA 0.669 4.825 4.120 0.060 0.000 0.302 229 V C -1.558 174.489 176.094 -0.078 0.000 1.262 229 V CA -1.103 61.264 62.300 0.112 0.000 1.030 229 V CB 1.014 32.880 31.823 0.072 0.000 1.074 229 V HN 0.747 nan 8.190 nan 0.000 0.438 230 Y N 1.442 121.750 120.300 0.013 0.000 2.352 230 Y HA 0.835 5.421 4.550 0.060 0.000 0.326 230 Y C 0.706 176.739 175.900 0.223 0.000 1.166 230 Y CA -0.465 57.696 58.100 0.102 0.000 1.182 230 Y CB 1.523 40.034 38.460 0.085 0.000 1.216 230 Y HN 1.270 nan 8.280 nan 0.000 0.474 231 C N 1.219 120.770 119.300 0.418 0.000 3.340 231 C HA 0.854 5.350 4.460 0.060 0.000 0.333 231 C C -1.529 173.420 174.990 -0.068 0.000 1.464 231 C CA -1.138 58.003 59.018 0.205 0.000 1.337 231 C CB 2.198 29.864 27.740 -0.123 0.000 1.740 231 C HN 0.710 nan 8.230 nan 0.000 0.450 232 K N 0.809 121.114 120.400 -0.158 0.000 2.507 232 K HA 0.561 4.917 4.320 0.060 0.000 0.251 232 K C -1.736 174.845 176.600 -0.031 0.000 0.943 232 K CA -0.124 56.062 56.287 -0.169 0.000 0.794 232 K CB 1.545 33.882 32.500 -0.270 0.000 1.188 232 K HN 0.764 nan 8.250 nan 0.000 0.428 233 F N 2.551 122.575 119.950 0.122 0.000 2.404 233 F HA 0.321 4.884 4.527 0.060 0.000 0.345 233 F C 0.946 176.778 175.800 0.054 0.000 1.110 233 F CA -0.116 57.986 58.000 0.170 0.000 1.130 233 F CB 0.945 40.041 39.000 0.160 0.000 1.129 233 F HN 0.243 nan 8.300 nan 0.000 0.500 234 H N 3.556 122.860 119.070 0.391 0.000 2.744 234 H HA 0.218 4.809 4.556 0.059 0.000 0.339 234 H C -1.474 174.108 175.328 0.425 0.000 1.004 234 H CA -0.768 55.417 56.048 0.229 0.000 1.257 234 H CB 1.706 31.538 29.762 0.116 0.000 1.552 234 H HN 0.547 nan 8.280 nan 0.000 0.522 235 Y N 1.030 121.373 120.300 0.071 0.000 2.555 235 Y HA 0.372 4.959 4.550 0.061 0.000 0.326 235 Y C -0.198 175.869 175.900 0.278 0.000 0.984 235 Y CA -1.534 56.673 58.100 0.179 0.000 1.298 235 Y CB 0.253 38.702 38.460 -0.019 0.000 1.094 235 Y HN 0.136 nan 8.280 nan 0.000 0.500 236 K N 1.584 122.268 120.400 0.473 0.000 2.270 236 K HA 0.224 4.580 4.320 0.060 0.000 0.276 236 K C 0.268 177.109 176.600 0.401 0.000 1.023 236 K CA -0.368 56.136 56.287 0.362 0.000 0.955 236 K CB 1.752 34.430 32.500 0.295 0.000 0.975 236 K HN 0.770 nan 8.250 nan 0.000 0.471 237 T N 0.946 115.648 114.554 0.246 0.000 2.907 237 T HA 0.044 4.430 4.350 0.060 0.000 0.298 237 T C 0.333 174.921 174.700 -0.187 0.000 1.017 237 T CA -0.376 61.590 62.100 -0.223 0.000 1.118 237 T CB 0.268 69.008 68.868 -0.213 0.000 0.948 237 T HN 0.322 nan 8.240 nan 0.000 0.531 238 D N 3.411 123.608 120.400 -0.337 0.000 2.339 238 D HA 0.082 4.758 4.640 0.060 0.000 0.217 238 D C 1.198 177.363 176.300 -0.226 0.000 1.050 238 D CA 0.334 54.226 54.000 -0.180 0.000 0.856 238 D CB 0.548 41.274 40.800 -0.124 0.000 0.922 238 D HN 0.552 nan 8.370 nan 0.000 0.518 239 Q N 0.085 119.666 119.800 -0.365 0.000 2.282 239 Q HA 0.352 4.728 4.340 0.060 0.000 0.206 239 Q C 0.603 176.427 176.000 -0.294 0.000 0.878 239 Q CA 0.039 55.597 55.803 -0.408 0.000 0.944 239 Q CB 0.986 29.274 28.738 -0.751 0.000 1.100 239 Q HN 0.172 nan 8.270 nan 0.000 0.509 240 G N 1.114 109.822 108.800 -0.153 0.000 2.854 240 G HA2 -0.198 3.798 3.960 0.060 0.000 0.686 240 G HA3 -0.198 3.798 3.960 0.060 0.000 0.686 240 G C -0.537 174.402 174.900 0.066 0.000 1.202 240 G CA -0.885 44.208 45.100 -0.012 0.000 0.878 240 G HN 0.125 nan 8.290 nan 0.000 0.583 241 I N 1.762 122.396 120.570 0.105 0.000 2.752 241 I HA 0.162 4.368 4.170 0.060 0.000 0.286 241 I C 0.876 177.096 176.117 0.172 0.000 1.180 241 I CA 0.882 62.273 61.300 0.151 0.000 1.404 241 I CB 0.660 38.738 38.000 0.129 0.000 1.389 241 I HN 0.561 nan 8.210 nan 0.000 0.549 242 K N 6.569 127.102 120.400 0.222 0.000 2.578 242 K HA 0.379 4.735 4.320 0.060 0.000 0.250 242 K C -1.005 175.643 176.600 0.081 0.000 0.955 242 K CA -0.607 55.753 56.287 0.122 0.000 0.825 242 K CB 1.348 33.849 32.500 0.002 0.000 1.151 242 K HN 0.516 nan 8.250 nan 0.000 0.432 243 N N 3.906 122.634 118.700 0.046 0.000 2.384 243 N HA 0.417 5.193 4.740 0.060 0.000 0.301 243 N C -0.427 175.083 175.510 0.000 0.000 1.133 243 N CA -0.572 52.501 53.050 0.038 0.000 0.853 243 N CB 1.595 40.107 38.487 0.042 0.000 1.241 243 N HN 0.391 nan 8.380 nan 0.000 0.502 244 L N 0.352 121.569 121.223 -0.010 0.000 2.431 244 L HA 0.378 4.754 4.340 0.060 0.000 0.260 244 L C 1.104 177.955 176.870 -0.032 0.000 1.098 244 L CA -0.514 54.299 54.840 -0.045 0.000 0.800 244 L CB 0.934 42.940 42.059 -0.089 0.000 1.210 244 L HN 0.644 nan 8.230 nan 0.000 0.465 245 S N -0.779 114.895 115.700 -0.043 0.000 2.690 245 S HA 0.258 4.764 4.470 0.060 0.000 0.291 245 S C 0.998 175.585 174.600 -0.021 0.000 1.138 245 S CA -0.360 57.826 58.200 -0.023 0.000 1.013 245 S CB 1.628 64.816 63.200 -0.021 0.000 1.053 245 S HN 0.476 nan 8.310 nan 0.000 0.539 246 V N -0.676 119.241 119.914 0.005 0.000 2.324 246 V HA -0.117 4.039 4.120 0.060 0.000 0.250 246 V C 2.153 178.250 176.094 0.005 0.000 1.060 246 V CA 2.168 64.479 62.300 0.018 0.000 1.042 246 V CB -1.484 30.369 31.823 0.049 0.000 0.650 246 V HN 0.829 nan 8.190 nan 0.000 0.450 247 E N 0.444 120.644 120.200 0.001 0.000 2.112 247 E HA -0.079 4.307 4.350 0.060 0.000 0.190 247 E C 2.031 178.609 176.600 -0.037 0.000 0.979 247 E CA 1.247 57.646 56.400 -0.002 0.000 0.814 247 E CB -0.420 29.283 29.700 0.006 0.000 0.762 247 E HN 0.665 nan 8.360 nan 0.000 0.460 248 D N -0.359 120.005 120.400 -0.061 0.000 2.178 248 D HA -0.068 4.608 4.640 0.060 0.000 0.202 248 D C 1.644 177.838 176.300 -0.176 0.000 0.974 248 D CA 1.221 55.153 54.000 -0.112 0.000 0.841 248 D CB 0.086 40.819 40.800 -0.111 0.000 0.953 248 D HN 0.182 nan 8.370 nan 0.000 0.478 249 A N 1.095 123.829 122.820 -0.143 0.000 1.874 249 A HA 0.107 4.463 4.320 0.060 0.000 0.214 249 A C 2.321 179.823 177.584 -0.136 0.000 1.189 249 A CA 1.546 53.484 52.037 -0.166 0.000 0.615 249 A CB -0.574 18.366 19.000 -0.101 0.000 0.830 249 A HN 0.191 nan 8.150 nan 0.000 0.443 250 A N -0.304 122.474 122.820 -0.070 0.000 1.986 250 A HA -0.206 4.150 4.320 0.060 0.000 0.220 250 A C 2.239 179.789 177.584 -0.056 0.000 1.171 250 A CA 1.852 53.877 52.037 -0.019 0.000 0.640 250 A CB -0.457 18.561 19.000 0.030 0.000 0.811 250 A HN 0.542 nan 8.150 nan 0.000 0.451 251 R N -0.749 119.657 120.500 -0.158 0.000 2.052 251 R HA 0.096 4.472 4.340 0.060 0.000 0.226 251 R C 1.978 177.833 176.300 -0.742 0.000 1.145 251 R CA 1.130 56.987 56.100 -0.406 0.000 0.952 251 R CB -0.374 29.810 30.300 -0.194 0.000 0.847 251 R HN 0.499 nan 8.270 nan 0.000 0.431 252 L N 0.656 121.627 121.223 -0.420 0.000 2.349 252 L HA -0.162 4.214 4.340 0.060 0.000 0.220 252 L C 2.475 179.178 176.870 -0.278 0.000 1.130 252 L CA 0.957 55.578 54.840 -0.365 0.000 0.791 252 L CB -0.405 41.372 42.059 -0.470 0.000 0.918 252 L HN 0.354 nan 8.230 nan 0.000 0.444 253 A N 0.378 123.049 122.820 -0.249 0.000 1.933 253 A HA -0.238 4.118 4.320 0.060 0.000 0.218 253 A C 1.956 179.508 177.584 -0.054 0.000 1.175 253 A CA 2.062 54.037 52.037 -0.104 0.000 0.628 253 A CB -0.632 18.349 19.000 -0.032 0.000 0.814 253 A HN 0.703 nan 8.150 nan 0.000 0.444 254 H N -2.660 116.400 119.070 -0.016 0.000 2.506 254 H HA 0.319 4.911 4.556 0.060 0.000 0.289 254 H C 1.683 177.009 175.328 -0.003 0.000 1.009 254 H CA 0.622 56.665 56.048 -0.007 0.000 1.303 254 H CB -0.391 29.367 29.762 -0.008 0.000 1.453 254 H HN 0.455 nan 8.280 nan 0.000 0.526 255 E N 0.218 120.254 120.200 -0.273 0.000 2.077 255 E HA -0.133 4.253 4.350 0.060 0.000 0.193 255 E C -0.083 176.506 176.600 -0.018 0.000 0.989 255 E CA 1.525 57.891 56.400 -0.057 0.000 0.800 255 E CB 0.158 29.770 29.700 -0.147 0.000 0.746 255 E HN 0.464 nan 8.360 nan 0.000 0.452 256 D N -1.358 119.014 120.400 -0.046 0.000 2.527 256 D HA 0.075 4.751 4.640 0.060 0.000 0.242 256 D C -2.206 174.115 176.300 0.034 0.000 1.285 256 D CA -1.617 52.397 54.000 0.023 0.000 0.886 256 D CB 1.042 41.894 40.800 0.085 0.000 1.402 256 D HN -0.221 nan 8.370 nan 0.000 0.528 257 P HA -0.034 nan 4.420 nan 0.000 0.226 257 P C -0.078 177.256 177.300 0.057 0.000 1.146 257 P CA 0.763 63.882 63.100 0.031 0.000 0.773 257 P CB 0.424 32.140 31.700 0.027 0.000 0.772 258 D N -1.945 118.493 120.400 0.063 0.000 2.559 258 D HA 0.026 4.702 4.640 0.060 0.000 0.234 258 D C 1.297 177.648 176.300 0.085 0.000 1.226 258 D CA -0.659 53.378 54.000 0.062 0.000 0.830 258 D CB -0.442 40.365 40.800 0.012 0.000 1.028 258 D HN 0.062 nan 8.370 nan 0.000 0.492 259 Y N 2.244 122.524 120.300 -0.033 0.000 2.030 259 Y HA -0.337 4.249 4.550 0.060 0.000 0.272 259 Y C 2.335 178.186 175.900 -0.081 0.000 1.185 259 Y CA 2.494 60.561 58.100 -0.056 0.000 1.120 259 Y CB -0.468 37.948 38.460 -0.073 0.000 0.955 259 Y HN 0.114 nan 8.280 nan 0.000 0.495 260 G N -0.125 108.642 108.800 -0.055 0.000 2.440 260 G HA2 -0.279 3.717 3.960 0.060 0.000 0.218 260 G HA3 -0.279 3.717 3.960 0.060 0.000 0.218 260 G C 1.802 176.610 174.900 -0.153 0.000 1.154 260 G CA 1.077 45.958 45.100 -0.366 0.000 0.767 260 G HN 0.491 nan 8.290 nan 0.000 0.552 261 L N -0.161 121.099 121.223 0.063 0.000 1.989 261 L HA -0.103 4.273 4.340 0.060 0.000 0.211 261 L C 3.030 179.954 176.870 0.091 0.000 1.071 261 L CA 1.814 56.738 54.840 0.139 0.000 0.749 261 L CB -0.270 41.844 42.059 0.092 0.000 0.890 261 L HN 0.234 nan 8.230 nan 0.000 0.431 262 R N -0.047 120.454 120.500 0.002 0.000 2.075 262 R HA -0.233 4.143 4.340 0.060 0.000 0.232 262 R C 1.968 178.258 176.300 -0.015 0.000 1.126 262 R CA 2.134 58.236 56.100 0.003 0.000 0.963 262 R CB -0.353 29.921 30.300 -0.043 0.000 0.858 262 R HN 0.488 nan 8.270 nan 0.000 0.435 263 D N 0.224 120.513 120.400 -0.186 0.000 2.104 263 D HA -0.221 4.455 4.640 0.060 0.000 0.194 263 D C 1.966 178.231 176.300 -0.058 0.000 0.994 263 D CA 1.257 55.120 54.000 -0.228 0.000 0.830 263 D CB -0.106 40.411 40.800 -0.471 0.000 0.959 263 D HN 0.237 nan 8.370 nan 0.000 0.452 264 L N -0.662 120.563 121.223 0.003 0.000 2.017 264 L HA -0.002 4.374 4.340 0.060 0.000 0.208 264 L C 2.066 179.040 176.870 0.174 0.000 1.073 264 L CA 1.611 56.521 54.840 0.117 0.000 0.745 264 L CB -1.132 41.064 42.059 0.229 0.000 0.894 264 L HN 0.181 nan 8.230 nan 0.000 0.432 265 F N 0.583 120.579 119.950 0.077 0.000 2.069 265 F HA -0.266 4.297 4.527 0.060 0.000 0.298 265 F C 2.394 178.245 175.800 0.084 0.000 1.113 265 F CA 2.028 60.085 58.000 0.096 0.000 1.214 265 F CB -0.448 38.602 39.000 0.084 0.000 0.978 265 F HN 0.244 nan 8.300 nan 0.000 0.474 266 N N 0.734 119.566 118.700 0.220 0.000 2.069 266 N HA -0.194 4.582 4.740 0.060 0.000 0.191 266 N C 2.024 177.542 175.510 0.015 0.000 1.031 266 N CA 1.501 54.616 53.050 0.108 0.000 0.852 266 N CB -0.977 37.571 38.487 0.101 0.000 1.018 266 N HN 0.413 nan 8.380 nan 0.000 0.423 267 A N 1.556 124.385 122.820 0.016 0.000 1.873 267 A HA -0.143 4.213 4.320 0.060 0.000 0.218 267 A C 2.352 179.933 177.584 -0.005 0.000 1.193 267 A CA 1.338 53.376 52.037 0.000 0.000 0.629 267 A CB -0.838 18.175 19.000 0.022 0.000 0.826 267 A HN 0.260 nan 8.150 nan 0.000 0.447 268 I N -0.466 120.128 120.570 0.040 0.000 2.315 268 I HA -0.207 3.999 4.170 0.060 0.000 0.248 268 I C 2.844 178.984 176.117 0.038 0.000 1.117 268 I CA 0.876 62.260 61.300 0.139 0.000 1.404 268 I CB -0.323 37.750 38.000 0.121 0.000 1.071 268 I HN 0.358 nan 8.210 nan 0.000 0.419 269 A N 0.596 123.336 122.820 -0.133 0.000 2.070 269 A HA -0.174 4.182 4.320 0.060 0.000 0.220 269 A C 2.177 179.742 177.584 -0.031 0.000 1.159 269 A CA 2.074 54.029 52.037 -0.137 0.000 0.656 269 A CB -0.879 18.000 19.000 -0.200 0.000 0.800 269 A HN 0.526 nan 8.150 nan 0.000 0.453 270 T N -5.336 109.188 114.554 -0.050 0.000 3.105 270 T HA 0.438 4.824 4.350 0.060 0.000 0.253 270 T C 1.271 175.872 174.700 -0.165 0.000 1.047 270 T CA 0.967 63.029 62.100 -0.064 0.000 0.944 270 T CB 0.219 69.060 68.868 -0.044 0.000 1.016 270 T HN 1.603 nan 8.240 nan 0.000 0.544 271 G N 2.212 110.845 108.800 -0.277 0.000 2.179 271 G HA2 -0.308 3.688 3.960 0.060 0.000 0.260 271 G HA3 -0.308 3.688 3.960 0.060 0.000 0.260 271 G C 0.343 174.622 174.900 -1.034 0.000 0.977 271 G CA 0.061 44.691 45.100 -0.783 0.000 0.641 271 G HN 0.687 nan 8.290 nan 0.000 0.533 272 N N 0.683 119.089 118.700 -0.490 0.000 3.111 272 N HA 0.269 5.045 4.740 0.060 0.000 0.302 272 N C 0.336 175.742 175.510 -0.174 0.000 1.317 272 N CA -0.648 52.224 53.050 -0.297 0.000 1.151 272 N CB -0.625 37.777 38.487 -0.142 0.000 1.456 272 N HN 0.339 nan 8.380 nan 0.000 0.547 273 Y N 0.674 120.966 120.300 -0.013 0.000 2.865 273 Y HA 0.031 4.617 4.550 0.060 0.000 0.338 273 Y C -1.481 174.400 175.900 -0.032 0.000 1.269 273 Y CA -1.869 56.227 58.100 -0.007 0.000 1.585 273 Y CB -0.836 37.621 38.460 -0.005 0.000 1.224 273 Y HN 0.333 nan 8.280 nan 0.000 0.554 274 P HA 0.277 nan 4.420 nan 0.000 0.276 274 P C -0.409 176.839 177.300 -0.087 0.000 1.244 274 P CA -0.411 62.631 63.100 -0.097 0.000 0.801 274 P CB 1.945 33.596 31.700 -0.082 0.000 1.006 275 S N 0.234 115.671 115.700 -0.439 0.000 2.607 275 S HA 0.727 5.233 4.470 0.060 0.000 0.273 275 S C -2.083 172.349 174.600 -0.281 0.000 1.148 275 S CA -0.626 57.517 58.200 -0.096 0.000 0.833 275 S CB 0.897 64.112 63.200 0.025 0.000 1.130 275 S HN 0.447 nan 8.310 nan 0.000 0.470 276 W N 1.469 122.899 121.300 0.216 0.000 3.256 276 W HA 0.341 5.036 4.660 0.059 0.000 0.324 276 W C -0.882 175.776 176.519 0.232 0.000 1.196 276 W CA -0.652 56.852 57.345 0.264 0.000 1.206 276 W CB 1.805 31.501 29.460 0.393 0.000 1.385 276 W HN 0.532 nan 8.180 nan 0.000 0.522 277 T N 3.019 117.820 114.554 0.412 0.000 2.907 277 T HA 0.480 4.866 4.350 0.060 0.000 0.284 277 T C -0.810 174.020 174.700 0.217 0.000 1.004 277 T CA -0.484 61.739 62.100 0.205 0.000 1.063 277 T CB 1.637 70.538 68.868 0.055 0.000 0.992 277 T HN 0.201 nan 8.240 nan 0.000 0.483 278 L N 3.386 124.633 121.223 0.040 0.000 2.333 278 L HA 0.627 5.003 4.340 0.060 0.000 0.280 278 L C -1.636 175.169 176.870 -0.108 0.000 1.004 278 L CA -0.432 54.512 54.840 0.173 0.000 0.820 278 L CB 0.531 42.795 42.059 0.342 0.000 1.247 278 L HN 0.604 nan 8.230 nan 0.000 0.416 279 Y N 5.094 125.526 120.300 0.220 0.000 2.805 279 Y HA 0.772 5.359 4.550 0.063 0.000 0.321 279 Y C 0.249 176.216 175.900 0.112 0.000 1.203 279 Y CA -0.986 57.176 58.100 0.104 0.000 1.165 279 Y CB 1.120 39.597 38.460 0.029 0.000 1.371 279 Y HN 0.531 nan 8.280 nan 0.000 0.564 280 I N -1.503 119.194 120.570 0.212 0.000 3.334 280 I HA 0.539 4.745 4.170 0.060 0.000 0.316 280 I C -1.995 174.174 176.117 0.088 0.000 1.251 280 I CA -1.182 60.145 61.300 0.045 0.000 0.929 280 I CB 2.371 40.234 38.000 -0.227 0.000 1.317 280 I HN 0.670 nan 8.210 nan 0.000 0.479 281 Q N 1.936 121.792 119.800 0.094 0.000 2.589 281 Q HA 0.477 4.853 4.340 0.060 0.000 0.245 281 Q C -1.362 174.786 176.000 0.245 0.000 0.931 281 Q CA -0.537 55.407 55.803 0.235 0.000 0.730 281 Q CB 2.690 31.695 28.738 0.446 0.000 1.315 281 Q HN 0.543 nan 8.270 nan 0.000 0.469 282 V N 2.928 122.862 119.914 0.034 0.000 2.686 282 V HA 0.370 4.526 4.120 0.060 0.000 0.295 282 V C 0.165 176.277 176.094 0.031 0.000 1.055 282 V CA 0.114 62.352 62.300 -0.103 0.000 1.050 282 V CB 1.061 32.572 31.823 -0.519 0.000 0.984 282 V HN 0.749 nan 8.190 nan 0.000 0.482 283 M N 4.707 124.269 119.600 -0.062 0.000 2.238 283 M HA 0.337 4.853 4.480 0.060 0.000 0.278 283 M C -0.204 176.068 176.300 -0.047 0.000 1.040 283 M CA -0.387 54.824 55.300 -0.149 0.000 0.969 283 M CB 2.137 34.176 32.600 -0.935 0.000 1.694 283 M HN 0.908 nan 8.290 nan 0.000 0.472 284 T N 1.126 115.718 114.554 0.063 0.000 2.898 284 T HA 0.248 4.634 4.350 0.060 0.000 0.301 284 T C 0.768 175.595 174.700 0.213 0.000 1.049 284 T CA -0.084 62.118 62.100 0.170 0.000 1.095 284 T CB 0.370 69.327 68.868 0.148 0.000 0.976 284 T HN 0.496 nan 8.240 nan 0.000 0.539 285 F N 1.597 121.521 119.950 -0.045 0.000 2.202 285 F HA -0.028 4.535 4.527 0.061 0.000 0.301 285 F C 2.932 178.783 175.800 0.085 0.000 1.082 285 F CA 1.197 59.233 58.000 0.061 0.000 1.313 285 F CB -1.333 37.668 39.000 0.002 0.000 1.024 285 F HN 0.644 nan 8.300 nan 0.000 0.495 286 S N -0.058 115.794 115.700 0.254 0.000 2.356 286 S HA -0.195 4.311 4.470 0.060 0.000 0.223 286 S C 1.829 176.504 174.600 0.125 0.000 1.032 286 S CA 1.465 59.756 58.200 0.151 0.000 1.005 286 S CB -0.544 62.716 63.200 0.100 0.000 0.867 286 S HN 0.485 nan 8.310 nan 0.000 0.449 287 E N 1.939 122.208 120.200 0.115 0.000 2.028 287 E HA -0.038 4.348 4.350 0.060 0.000 0.191 287 E C 2.441 179.089 176.600 0.080 0.000 0.988 287 E CA 0.910 57.369 56.400 0.099 0.000 0.799 287 E CB -0.405 29.365 29.700 0.116 0.000 0.755 287 E HN 0.532 nan 8.360 nan 0.000 0.447 288 A N 1.459 124.289 122.820 0.016 0.000 2.042 288 A HA -0.291 4.066 4.320 0.060 0.000 0.222 288 A C 2.038 179.666 177.584 0.074 0.000 1.167 288 A CA 1.903 53.903 52.037 -0.063 0.000 0.649 288 A CB -0.454 18.552 19.000 0.009 0.000 0.809 288 A HN 0.163 nan 8.150 nan 0.000 0.457 289 E N 0.244 120.520 120.200 0.127 0.000 2.072 289 E HA -0.089 4.297 4.350 0.060 0.000 0.190 289 E C 1.695 178.355 176.600 0.102 0.000 0.982 289 E CA 1.508 57.985 56.400 0.129 0.000 0.803 289 E CB -0.297 29.480 29.700 0.128 0.000 0.755 289 E HN 0.686 nan 8.360 nan 0.000 0.453 290 I N -0.450 120.178 120.570 0.096 0.000 2.406 290 I HA -0.030 4.176 4.170 0.060 0.000 0.249 290 I C 0.906 177.066 176.117 0.071 0.000 1.122 290 I CA -0.169 61.172 61.300 0.068 0.000 1.431 290 I CB -0.336 37.699 38.000 0.057 0.000 1.087 290 I HN -0.000 nan 8.210 nan 0.000 0.424 291 F N 4.187 124.096 119.950 -0.069 0.000 2.452 291 F HA -0.149 4.419 4.527 0.069 0.000 0.403 291 F C -1.366 174.362 175.800 -0.121 0.000 0.972 291 F CA -0.842 57.095 58.000 -0.104 0.000 1.194 291 F CB 0.368 39.262 39.000 -0.176 0.000 0.908 291 F HN -0.091 nan 8.300 nan 0.000 0.555 292 P HA -0.038 nan 4.420 nan 0.000 0.226 292 P C -0.629 176.219 177.300 -0.754 0.000 1.153 292 P CA 1.255 63.921 63.100 -0.723 0.000 0.777 292 P CB 0.118 31.252 31.700 -0.944 0.000 0.794 293 F N -1.621 118.120 119.950 -0.348 0.000 2.631 293 F HA 0.342 4.896 4.527 0.044 0.000 0.328 293 F C 0.737 176.683 175.800 0.243 0.000 1.067 293 F CA -1.967 56.019 58.000 -0.023 0.000 0.969 293 F CB -0.010 38.992 39.000 0.003 0.000 1.332 293 F HN -0.387 nan 8.300 nan 0.000 0.490 294 N N 2.831 121.772 118.700 0.401 0.000 2.429 294 N HA 0.063 4.840 4.740 0.060 0.000 0.271 294 N C -2.016 173.594 175.510 0.166 0.000 1.272 294 N CA -1.139 52.054 53.050 0.238 0.000 0.921 294 N CB 0.969 39.568 38.487 0.187 0.000 1.128 294 N HN 0.142 nan 8.380 nan 0.000 0.481 295 P HA -0.064 nan 4.420 nan 0.000 0.219 295 P C 0.009 176.923 177.300 -0.642 0.000 1.146 295 P CA 1.279 64.005 63.100 -0.624 0.000 0.808 295 P CB -0.012 30.939 31.700 -1.248 0.000 0.779 296 F N -1.601 118.323 119.950 -0.045 0.000 2.684 296 F HA 0.236 4.801 4.527 0.064 0.000 0.298 296 F C 0.583 176.353 175.800 -0.051 0.000 1.120 296 F CA -0.985 56.949 58.000 -0.111 0.000 1.332 296 F CB -0.605 38.295 39.000 -0.166 0.000 0.986 296 F HN -0.192 nan 8.300 nan 0.000 0.524 297 D N 1.390 121.838 120.400 0.081 0.000 2.336 297 D HA 0.047 4.723 4.640 0.060 0.000 0.249 297 D C 1.154 177.461 176.300 0.012 0.000 1.213 297 D CA -0.065 53.976 54.000 0.069 0.000 0.870 297 D CB 0.999 41.844 40.800 0.076 0.000 1.076 297 D HN 0.109 nan 8.370 nan 0.000 0.483 298 L N 3.828 125.060 121.223 0.014 0.000 2.261 298 L HA -0.095 4.281 4.340 0.060 0.000 0.216 298 L C 2.083 178.917 176.870 -0.061 0.000 1.114 298 L CA 1.778 56.592 54.840 -0.043 0.000 0.777 298 L CB -0.713 41.353 42.059 0.012 0.000 0.910 298 L HN 0.674 nan 8.230 nan 0.000 0.440 299 T N -3.930 110.606 114.554 -0.030 0.000 3.380 299 T HA 0.148 4.534 4.350 0.060 0.000 0.250 299 T C 0.555 175.265 174.700 0.016 0.000 1.082 299 T CA -0.123 61.954 62.100 -0.039 0.000 0.968 299 T CB -0.291 68.550 68.868 -0.046 0.000 1.027 299 T HN 0.207 nan 8.240 nan 0.000 0.575 300 K N 0.319 120.720 120.400 0.002 0.000 2.509 300 K HA 0.669 5.025 4.320 0.060 0.000 0.266 300 K C -1.127 175.523 176.600 0.082 0.000 0.987 300 K CA -1.116 55.215 56.287 0.073 0.000 0.868 300 K CB 2.852 35.368 32.500 0.027 0.000 1.421 300 K HN 0.094 nan 8.250 nan 0.000 0.444 301 V N -2.210 117.830 119.914 0.210 0.000 2.960 301 V HA 0.628 4.784 4.120 0.060 0.000 0.315 301 V C -1.505 174.887 176.094 0.497 0.000 1.087 301 V CA -0.800 61.627 62.300 0.212 0.000 0.982 301 V CB 1.416 33.361 31.823 0.203 0.000 1.039 301 V HN 0.671 nan 8.190 nan 0.000 0.437 302 W N 2.362 123.787 121.300 0.209 0.000 2.316 302 W HA 0.560 5.253 4.660 0.055 0.000 0.339 302 W C -2.416 174.323 176.519 0.367 0.000 1.002 302 W CA -2.722 54.756 57.345 0.222 0.000 1.465 302 W CB -0.216 29.164 29.460 -0.133 0.000 1.300 302 W HN 0.452 nan 8.180 nan 0.000 0.378 303 P HA -0.125 nan 4.420 nan 0.000 0.263 303 P C 1.075 178.669 177.300 0.491 0.000 1.168 303 P CA 0.930 64.275 63.100 0.409 0.000 0.759 303 P CB 0.536 32.424 31.700 0.314 0.000 0.782 304 H N 1.898 121.109 119.070 0.235 0.000 2.387 304 H HA -0.147 4.449 4.556 0.066 0.000 0.299 304 H C 2.168 177.564 175.328 0.114 0.000 1.099 304 H CA 0.852 56.994 56.048 0.156 0.000 1.315 304 H CB -0.369 29.441 29.762 0.080 0.000 1.380 304 H HN 0.606 nan 8.280 nan 0.000 0.513 305 G N 1.183 110.121 108.800 0.230 0.000 2.529 305 G HA2 -0.288 3.709 3.960 0.060 0.000 0.219 305 G HA3 -0.288 3.709 3.960 0.060 0.000 0.219 305 G C 1.177 176.100 174.900 0.037 0.000 1.177 305 G CA 1.491 46.659 45.100 0.113 0.000 0.773 305 G HN 0.452 nan 8.290 nan 0.000 0.573 306 D N -1.156 119.262 120.400 0.029 0.000 2.305 306 D HA 0.051 4.727 4.640 0.060 0.000 0.206 306 D C -0.195 175.725 176.300 -0.633 0.000 0.974 306 D CA 0.528 54.378 54.000 -0.249 0.000 0.871 306 D CB 0.281 40.975 40.800 -0.177 0.000 0.947 306 D HN 0.405 nan 8.370 nan 0.000 0.516 307 Y N 0.600 120.976 120.300 0.127 0.000 2.594 307 Y HA 0.315 4.899 4.550 0.056 0.000 0.338 307 Y C -2.418 173.536 175.900 0.090 0.000 1.019 307 Y CA -2.382 55.784 58.100 0.111 0.000 1.306 307 Y CB 1.736 40.302 38.460 0.177 0.000 1.094 307 Y HN -0.207 nan 8.280 nan 0.000 0.534 308 P HA 0.100 nan 4.420 nan 0.000 0.272 308 P C -0.839 176.458 177.300 -0.006 0.000 1.230 308 P CA -0.341 62.772 63.100 0.022 0.000 0.788 308 P CB 0.924 32.633 31.700 0.016 0.000 0.949 309 L N 2.639 123.790 121.223 -0.120 0.000 2.276 309 L HA 0.286 4.662 4.340 0.060 0.000 0.286 309 L C 0.102 177.016 176.870 0.072 0.000 1.061 309 L CA 0.133 54.911 54.840 -0.103 0.000 0.807 309 L CB -0.069 41.745 42.059 -0.408 0.000 1.177 309 L HN 0.216 nan 8.230 nan 0.000 0.429 310 I N 6.124 126.762 120.570 0.113 0.000 2.353 310 I HA 0.360 4.566 4.170 0.060 0.000 0.293 310 I C -1.994 174.175 176.117 0.087 0.000 0.992 310 I CA -2.000 59.359 61.300 0.099 0.000 1.268 310 I CB 0.940 38.982 38.000 0.071 0.000 1.387 310 I HN 0.446 nan 8.210 nan 0.000 0.478 311 P HA 0.131 nan 4.420 nan 0.000 0.276 311 P C 0.076 177.111 177.300 -0.441 0.000 1.230 311 P CA -0.028 62.789 63.100 -0.473 0.000 0.776 311 P CB 1.897 33.130 31.700 -0.778 0.000 0.888 312 V N 2.180 121.949 119.914 -0.243 0.000 2.840 312 V HA 0.441 4.597 4.120 0.060 0.000 0.234 312 V C 1.231 177.445 176.094 0.201 0.000 1.159 312 V CA 1.435 63.749 62.300 0.024 0.000 1.194 312 V CB -0.419 31.471 31.823 0.112 0.000 0.971 312 V HN 0.845 nan 8.190 nan 0.000 0.494 313 G N -0.303 108.632 108.800 0.226 0.000 2.578 313 G HA2 0.538 4.534 3.960 0.060 0.000 0.302 313 G HA3 0.538 4.534 3.960 0.060 0.000 0.302 313 G C -1.790 173.220 174.900 0.183 0.000 1.243 313 G CA -0.431 44.766 45.100 0.162 0.000 0.843 313 G HN 0.179 nan 8.290 nan 0.000 0.486 314 K N -0.457 120.004 120.400 0.101 0.000 2.371 314 K HA 0.740 5.096 4.320 0.060 0.000 0.251 314 K C -1.227 175.600 176.600 0.378 0.000 0.934 314 K CA -0.624 55.805 56.287 0.237 0.000 0.798 314 K CB 1.845 34.453 32.500 0.181 0.000 1.204 314 K HN 0.289 nan 8.250 nan 0.000 0.427 315 L N 4.543 126.022 121.223 0.426 0.000 2.295 315 L HA 0.452 4.828 4.340 0.060 0.000 0.281 315 L C -1.047 176.028 176.870 0.342 0.000 1.018 315 L CA -1.080 54.005 54.840 0.408 0.000 0.841 315 L CB 1.504 43.796 42.059 0.388 0.000 1.218 315 L HN 0.354 nan 8.230 nan 0.000 0.424 316 V N 4.901 124.843 119.914 0.046 0.000 2.483 316 V HA 0.463 4.619 4.120 0.060 0.000 0.295 316 V C -0.001 175.989 176.094 -0.173 0.000 1.035 316 V CA -0.521 61.688 62.300 -0.151 0.000 0.896 316 V CB 2.265 33.668 31.823 -0.701 0.000 0.986 316 V HN 0.502 nan 8.190 nan 0.000 0.447 317 L N 4.780 126.016 121.223 0.023 0.000 2.316 317 L HA 0.513 4.889 4.340 0.060 0.000 0.280 317 L C 0.051 176.862 176.870 -0.099 0.000 1.006 317 L CA -0.284 54.573 54.840 0.028 0.000 0.836 317 L CB 1.417 43.625 42.059 0.248 0.000 1.221 317 L HN 0.919 nan 8.230 nan 0.000 0.418 318 N N 1.459 119.981 118.700 -0.297 0.000 2.167 318 N HA 0.133 4.909 4.740 0.060 0.000 0.234 318 N C -0.090 175.243 175.510 -0.295 0.000 1.312 318 N CA -0.649 51.985 53.050 -0.693 0.000 0.861 318 N CB 0.643 38.259 38.487 -1.452 0.000 1.217 318 N HN 0.424 nan 8.380 nan 0.000 0.504 319 R N 0.499 120.961 120.500 -0.064 0.000 2.532 319 R HA 0.397 4.773 4.340 0.060 0.000 0.297 319 R C -1.387 174.993 176.300 0.135 0.000 0.984 319 R CA -0.558 55.575 56.100 0.056 0.000 0.884 319 R CB 0.694 31.062 30.300 0.114 0.000 1.182 319 R HN 0.006 nan 8.270 nan 0.000 0.442 320 N N 4.168 122.927 118.700 0.098 0.000 2.515 320 N HA 0.335 5.111 4.740 0.060 0.000 0.279 320 N C -2.377 173.339 175.510 0.344 0.000 1.164 320 N CA -1.538 51.599 53.050 0.146 0.000 0.982 320 N CB 1.105 39.513 38.487 -0.131 0.000 1.170 320 N HN 0.467 nan 8.380 nan 0.000 0.474 321 P HA 0.042 nan 4.420 nan 0.000 0.271 321 P C 0.621 178.162 177.300 0.401 0.000 1.216 321 P CA -0.184 63.211 63.100 0.492 0.000 0.776 321 P CB 0.984 32.940 31.700 0.426 0.000 0.881 322 V N 1.783 121.875 119.914 0.297 0.000 2.331 322 V HA -0.019 4.138 4.120 0.060 0.000 0.242 322 V C 1.322 177.555 176.094 0.232 0.000 1.034 322 V CA 1.370 63.819 62.300 0.249 0.000 1.027 322 V CB -0.711 31.215 31.823 0.172 0.000 0.667 322 V HN 0.693 nan 8.190 nan 0.000 0.457 323 N N -1.063 117.763 118.700 0.210 0.000 2.483 323 N HA 0.113 4.889 4.740 0.060 0.000 0.267 323 N C 0.360 176.025 175.510 0.258 0.000 0.998 323 N CA -0.376 52.800 53.050 0.210 0.000 0.918 323 N CB 1.783 40.370 38.487 0.167 0.000 1.215 323 N HN 0.292 nan 8.380 nan 0.000 0.500 324 Y N 4.805 125.207 120.300 0.169 0.000 2.165 324 Y HA -0.233 4.353 4.550 0.060 0.000 0.286 324 Y C 1.572 177.591 175.900 0.197 0.000 1.155 324 Y CA 1.742 59.947 58.100 0.174 0.000 1.164 324 Y CB -0.119 38.422 38.460 0.135 0.000 0.978 324 Y HN 0.660 nan 8.280 nan 0.000 0.513 325 F N 0.412 120.478 119.950 0.193 0.000 2.084 325 F HA -0.108 4.455 4.527 0.060 0.000 0.296 325 F C 2.377 178.180 175.800 0.004 0.000 1.111 325 F CA 1.737 59.791 58.000 0.090 0.000 1.224 325 F CB -0.977 38.096 39.000 0.121 0.000 0.991 325 F HN 0.030 nan 8.300 nan 0.000 0.471 326 A N -0.507 122.367 122.820 0.089 0.000 2.070 326 A HA -0.135 4.221 4.320 0.060 0.000 0.220 326 A C 1.928 179.455 177.584 -0.096 0.000 1.159 326 A CA 1.929 53.937 52.037 -0.048 0.000 0.656 326 A CB -0.625 18.419 19.000 0.074 0.000 0.800 326 A HN 0.635 nan 8.150 nan 0.000 0.453 327 E N -1.680 118.497 120.200 -0.037 0.000 2.364 327 E HA 0.116 4.502 4.350 0.060 0.000 0.203 327 E C 1.468 178.102 176.600 0.057 0.000 0.888 327 E CA 0.573 57.013 56.400 0.066 0.000 0.989 327 E CB 0.384 30.222 29.700 0.230 0.000 0.985 327 E HN 0.351 nan 8.360 nan 0.000 0.499 328 V N 0.725 120.510 119.914 -0.216 0.000 2.721 328 V HA -0.064 4.092 4.120 0.060 0.000 0.236 328 V C 2.071 177.929 176.094 -0.393 0.000 1.116 328 V CA 0.969 63.038 62.300 -0.385 0.000 1.148 328 V CB 0.013 31.343 31.823 -0.821 0.000 0.886 328 V HN 0.028 nan 8.190 nan 0.000 0.490 329 E N 1.014 120.901 120.200 -0.522 0.000 2.097 329 E HA -0.274 4.112 4.350 0.060 0.000 0.196 329 E C 2.143 178.560 176.600 -0.305 0.000 1.000 329 E CA 1.883 58.106 56.400 -0.294 0.000 0.804 329 E CB -0.249 29.365 29.700 -0.144 0.000 0.740 329 E HN 0.629 nan 8.360 nan 0.000 0.454 330 Q N -0.583 118.962 119.800 -0.426 0.000 2.432 330 Q HA 0.088 4.464 4.340 0.060 0.000 0.205 330 Q C 0.322 176.177 176.000 -0.242 0.000 0.945 330 Q CA -0.240 55.350 55.803 -0.355 0.000 0.924 330 Q CB 0.131 28.624 28.738 -0.408 0.000 1.016 330 Q HN 0.284 nan 8.270 nan 0.000 0.503 331 L N 1.109 122.209 121.223 -0.205 0.000 2.543 331 L HA -0.033 4.343 4.340 0.060 0.000 0.285 331 L C -0.260 176.454 176.870 -0.260 0.000 1.236 331 L CA -0.204 54.493 54.840 -0.239 0.000 0.871 331 L CB 0.372 42.319 42.059 -0.186 0.000 1.121 331 L HN 0.061 nan 8.230 nan 0.000 0.501 332 A N 4.842 127.399 122.820 -0.439 0.000 2.446 332 A HA 0.622 4.979 4.320 0.060 0.000 0.282 332 A C -1.174 176.225 177.584 -0.307 0.000 1.102 332 A CA -0.504 51.239 52.037 -0.491 0.000 0.737 332 A CB 0.523 18.921 19.000 -1.003 0.000 1.212 332 A HN 0.431 nan 8.150 nan 0.000 0.434 333 F N 1.806 121.774 119.950 0.030 0.000 2.404 333 F HA 0.409 4.972 4.527 0.061 0.000 0.354 333 F C -0.076 175.840 175.800 0.192 0.000 1.122 333 F CA -0.841 57.181 58.000 0.037 0.000 1.080 333 F CB 1.522 40.463 39.000 -0.099 0.000 1.131 333 F HN 0.431 nan 8.300 nan 0.000 0.471 334 D N 5.889 126.441 120.400 0.253 0.000 2.392 334 D HA 0.212 4.888 4.640 0.060 0.000 0.228 334 D C -1.898 174.363 176.300 -0.065 0.000 1.074 334 D CA -1.449 52.646 54.000 0.158 0.000 0.838 334 D CB 1.920 42.866 40.800 0.243 0.000 1.067 334 D HN 0.186 nan 8.370 nan 0.000 0.511 335 P HA -0.178 nan 4.420 nan 0.000 0.218 335 P C 1.339 178.600 177.300 -0.065 0.000 1.146 335 P CA 1.108 64.059 63.100 -0.248 0.000 0.813 335 P CB 0.190 31.645 31.700 -0.409 0.000 0.778 336 S N -2.196 113.489 115.700 -0.025 0.000 2.507 336 S HA -0.081 4.425 4.470 0.060 0.000 0.235 336 S C 0.852 175.474 174.600 0.037 0.000 0.988 336 S CA 0.276 58.493 58.200 0.028 0.000 0.944 336 S CB -1.299 61.933 63.200 0.053 0.000 0.762 336 S HN 0.246 nan 8.310 nan 0.000 0.526 337 N N 1.918 120.639 118.700 0.034 0.000 2.605 337 N HA 0.329 5.105 4.740 0.060 0.000 0.258 337 N C -1.055 174.507 175.510 0.087 0.000 1.156 337 N CA 0.046 53.121 53.050 0.040 0.000 1.008 337 N CB 0.099 38.600 38.487 0.024 0.000 1.354 337 N HN 0.404 nan 8.380 nan 0.000 0.509 338 M N 2.207 121.824 119.600 0.027 0.000 2.204 338 M HA 0.432 4.948 4.480 0.060 0.000 0.293 338 M C -2.543 173.678 176.300 -0.132 0.000 0.994 338 M CA -1.907 53.356 55.300 -0.062 0.000 0.925 338 M CB 1.998 34.555 32.600 -0.071 0.000 1.577 338 M HN 0.119 nan 8.290 nan 0.000 0.439 339 P HA 0.344 nan 4.420 nan 0.000 0.274 339 P C -2.645 174.550 177.300 -0.175 0.000 1.256 339 P CA -1.264 61.723 63.100 -0.188 0.000 0.795 339 P CB -0.601 30.959 31.700 -0.233 0.000 1.038 340 P HA 0.121 nan 4.420 nan 0.000 0.262 340 P C 0.843 178.082 177.300 -0.102 0.000 1.199 340 P CA 1.280 64.332 63.100 -0.081 0.000 0.763 340 P CB -0.194 31.470 31.700 -0.059 0.000 0.790 341 G N 3.024 111.781 108.800 -0.072 0.000 2.617 341 G HA2 -0.135 3.861 3.960 0.060 0.000 0.197 341 G HA3 -0.135 3.861 3.960 0.060 0.000 0.197 341 G C -0.167 174.696 174.900 -0.061 0.000 1.017 341 G CA -0.434 44.631 45.100 -0.057 0.000 0.713 341 G HN 0.464 nan 8.290 nan 0.000 0.481 342 I N 1.889 122.370 120.570 -0.147 0.000 2.418 342 I HA 0.590 4.796 4.170 0.060 0.000 0.287 342 I C -0.419 175.673 176.117 -0.042 0.000 1.008 342 I CA -0.611 60.605 61.300 -0.141 0.000 1.104 342 I CB 1.819 39.532 38.000 -0.478 0.000 1.264 342 I HN 0.110 nan 8.210 nan 0.000 0.438 343 E N 7.124 127.384 120.200 0.099 0.000 2.359 343 E HA 0.508 4.894 4.350 0.060 0.000 0.266 343 E C -2.514 174.257 176.600 0.284 0.000 0.920 343 E CA -1.844 54.649 56.400 0.155 0.000 0.788 343 E CB 2.535 32.335 29.700 0.166 0.000 1.279 343 E HN 0.276 nan 8.360 nan 0.000 0.438 344 P HA 0.026 nan 4.420 nan 0.000 0.293 344 P C -0.612 176.815 177.300 0.211 0.000 1.298 344 P CA -0.258 63.003 63.100 0.268 0.000 0.757 344 P CB 0.602 32.377 31.700 0.125 0.000 1.262 345 S N -2.779 112.955 115.700 0.056 0.000 2.627 345 S HA 0.528 5.034 4.470 0.060 0.000 0.283 345 S C -2.612 171.846 174.600 -0.236 0.000 1.127 345 S CA -1.606 56.580 58.200 -0.024 0.000 0.863 345 S CB 1.067 64.267 63.200 -0.000 0.000 1.121 345 S HN 0.125 nan 8.310 nan 0.000 0.479 346 P HA 0.133 nan 4.420 nan 0.000 0.299 346 P C -0.649 176.391 177.300 -0.433 0.000 1.515 346 P CA 0.257 63.013 63.100 -0.574 0.000 0.770 346 P CB -0.547 30.677 31.700 -0.793 0.000 1.614 347 D N 0.685 120.933 120.400 -0.253 0.000 2.358 347 D HA 0.003 4.680 4.640 0.060 0.000 0.258 347 D C 1.079 177.314 176.300 -0.107 0.000 1.223 347 D CA 0.068 54.018 54.000 -0.083 0.000 0.886 347 D CB 0.844 41.598 40.800 -0.077 0.000 1.120 347 D HN 0.004 nan 8.370 nan 0.000 0.482 348 K N 3.239 123.610 120.400 -0.047 0.000 2.020 348 K HA -0.182 4.174 4.320 0.060 0.000 0.212 348 K C 2.034 178.616 176.600 -0.031 0.000 1.050 348 K CA 1.168 57.434 56.287 -0.036 0.000 0.929 348 K CB -0.015 32.494 32.500 0.014 0.000 0.714 348 K HN 0.499 nan 8.250 nan 0.000 0.443 349 M N 0.534 120.139 119.600 0.008 0.000 2.065 349 M HA -0.179 4.337 4.480 0.060 0.000 0.259 349 M C 2.392 178.608 176.300 -0.139 0.000 1.071 349 M CA 1.358 56.674 55.300 0.027 0.000 1.109 349 M CB -1.044 31.661 32.600 0.175 0.000 1.313 349 M HN 0.169 nan 8.290 nan 0.000 0.408 350 L N 0.983 121.964 121.223 -0.404 0.000 2.012 350 L HA -0.223 4.153 4.340 0.060 0.000 0.210 350 L C 2.486 179.166 176.870 -0.317 0.000 1.073 350 L CA 1.891 56.280 54.840 -0.752 0.000 0.748 350 L CB -0.942 40.575 42.059 -0.904 0.000 0.891 350 L HN 0.325 nan 8.230 nan 0.000 0.431 351 Q N -0.038 119.640 119.800 -0.205 0.000 2.118 351 Q HA -0.227 4.149 4.340 0.060 0.000 0.211 351 Q C 2.145 178.116 176.000 -0.048 0.000 0.998 351 Q CA 2.017 57.752 55.803 -0.113 0.000 0.872 351 Q CB -1.174 27.498 28.738 -0.109 0.000 0.925 351 Q HN 0.712 nan 8.270 nan 0.000 0.414 352 G N 0.706 109.485 108.800 -0.035 0.000 2.422 352 G HA2 -0.270 3.726 3.960 0.060 0.000 0.218 352 G HA3 -0.270 3.726 3.960 0.060 0.000 0.218 352 G C 1.532 176.478 174.900 0.075 0.000 1.146 352 G CA 0.683 45.807 45.100 0.040 0.000 0.769 352 G HN 0.302 nan 8.290 nan 0.000 0.547 353 R N -0.085 120.413 120.500 -0.002 0.000 2.096 353 R HA 0.054 4.431 4.340 0.060 0.000 0.235 353 R C 2.561 178.922 176.300 0.102 0.000 1.127 353 R CA 0.788 56.933 56.100 0.076 0.000 0.968 353 R CB -0.510 29.753 30.300 -0.062 0.000 0.861 353 R HN 0.338 nan 8.270 nan 0.000 0.440 354 L N -0.206 121.039 121.223 0.037 0.000 2.089 354 L HA -0.247 4.129 4.340 0.060 0.000 0.213 354 L C 2.344 179.302 176.870 0.147 0.000 1.079 354 L CA 1.410 56.288 54.840 0.064 0.000 0.758 354 L CB -0.487 41.603 42.059 0.051 0.000 0.891 354 L HN 0.185 nan 8.230 nan 0.000 0.433 355 F N 0.515 120.477 119.950 0.021 0.000 2.179 355 F HA 0.047 4.609 4.527 0.060 0.000 0.292 355 F C 2.428 178.237 175.800 0.014 0.000 1.089 355 F CA 0.768 58.779 58.000 0.018 0.000 1.295 355 F CB -0.416 38.583 39.000 -0.002 0.000 1.041 355 F HN -0.062 nan 8.300 nan 0.000 0.487 356 A N 0.025 122.674 122.820 -0.285 0.000 1.883 356 A HA -0.206 4.150 4.320 0.060 0.000 0.217 356 A C 2.071 179.343 177.584 -0.520 0.000 1.186 356 A CA 1.976 53.714 52.037 -0.499 0.000 0.624 356 A CB -1.589 17.229 19.000 -0.303 0.000 0.822 356 A HN 0.524 nan 8.150 nan 0.000 0.444 357 Y N 0.061 120.118 120.300 -0.406 0.000 2.089 357 Y HA -0.084 4.502 4.550 0.060 0.000 0.282 357 Y C -0.109 175.350 175.900 -0.734 0.000 1.139 357 Y CA 1.893 59.648 58.100 -0.574 0.000 1.123 357 Y CB -1.830 36.445 38.460 -0.309 0.000 0.980 357 Y HN 0.293 nan 8.280 nan 0.000 0.493 358 P HA -0.108 nan 4.420 nan 0.000 0.218 358 P C 0.971 178.166 177.300 -0.176 0.000 1.149 358 P CA 1.953 65.056 63.100 0.006 0.000 0.817 358 P CB 0.048 31.861 31.700 0.189 0.000 0.785 359 D N -1.227 118.970 120.400 -0.339 0.000 2.087 359 D HA -0.163 4.513 4.640 0.060 0.000 0.192 359 D C 2.079 178.197 176.300 -0.304 0.000 0.993 359 D CA 1.711 55.481 54.000 -0.383 0.000 0.828 359 D CB -0.896 39.384 40.800 -0.866 0.000 0.968 359 D HN -0.040 nan 8.370 nan 0.000 0.448 360 T N -1.709 112.600 114.554 -0.409 0.000 2.821 360 T HA -0.145 4.241 4.350 0.060 0.000 0.267 360 T C 1.639 176.219 174.700 -0.200 0.000 1.046 360 T CA 1.557 63.486 62.100 -0.284 0.000 1.139 360 T CB -0.461 68.192 68.868 -0.358 0.000 0.871 360 T HN 0.337 nan 8.240 nan 0.000 0.454 361 H N 0.077 118.920 119.070 -0.379 0.000 2.387 361 H HA 0.020 4.612 4.556 0.060 0.000 0.299 361 H C 2.643 177.663 175.328 -0.514 0.000 1.099 361 H CA 1.071 56.727 56.048 -0.652 0.000 1.315 361 H CB 0.081 28.995 29.762 -1.413 0.000 1.380 361 H HN 0.244 nan 8.280 nan 0.000 0.513 362 R N -0.438 119.951 120.500 -0.184 0.000 2.193 362 R HA -0.133 4.243 4.340 0.060 0.000 0.229 362 R C 2.078 178.404 176.300 0.042 0.000 1.110 362 R CA 1.094 57.209 56.100 0.025 0.000 0.988 362 R CB -0.077 30.275 30.300 0.086 0.000 0.871 362 R HN 0.544 nan 8.270 nan 0.000 0.458 363 H N -0.027 119.001 119.070 -0.071 0.000 2.506 363 H HA 0.111 4.703 4.556 0.060 0.000 0.289 363 H C 1.910 177.217 175.328 -0.036 0.000 1.009 363 H CA 0.577 56.599 56.048 -0.044 0.000 1.303 363 H CB 0.404 30.135 29.762 -0.053 0.000 1.453 363 H HN 0.028 nan 8.280 nan 0.000 0.526 364 R N 0.136 120.580 120.500 -0.093 0.000 2.075 364 R HA 0.020 4.396 4.340 0.060 0.000 0.226 364 R C 2.080 178.306 176.300 -0.124 0.000 1.114 364 R CA 1.146 57.175 56.100 -0.118 0.000 0.972 364 R CB 0.220 30.522 30.300 0.004 0.000 0.869 364 R HN 0.279 nan 8.270 nan 0.000 0.437 365 L N -1.578 119.587 121.223 -0.097 0.000 2.362 365 L HA 0.383 4.759 4.340 0.060 0.000 0.204 365 L C 0.782 177.646 176.870 -0.010 0.000 1.060 365 L CA 0.309 55.115 54.840 -0.057 0.000 0.827 365 L CB 0.596 42.624 42.059 -0.052 0.000 1.027 365 L HN 0.403 nan 8.230 nan 0.000 0.474 366 G N -1.349 107.461 108.800 0.017 0.000 2.326 366 G HA2 -0.005 3.991 3.960 0.060 0.000 0.413 366 G HA3 -0.005 3.991 3.960 0.060 0.000 0.413 366 G C -2.675 172.316 174.900 0.153 0.000 1.444 366 G CA -0.712 44.422 45.100 0.057 0.000 1.002 366 G HN -0.263 nan 8.290 nan 0.000 0.649 367 P HA -0.074 nan 4.420 nan 0.000 0.217 367 P C 1.013 178.409 177.300 0.160 0.000 1.148 367 P CA 1.387 64.579 63.100 0.152 0.000 0.828 367 P CB 0.033 31.787 31.700 0.090 0.000 0.783 368 N N -1.560 117.203 118.700 0.105 0.000 2.320 368 N HA 0.028 4.804 4.740 0.060 0.000 0.237 368 N C 0.954 176.464 175.510 0.001 0.000 1.129 368 N CA -0.313 52.750 53.050 0.022 0.000 0.854 368 N CB -0.166 38.324 38.487 0.005 0.000 1.083 368 N HN 0.231 nan 8.380 nan 0.000 0.504 369 Y N -0.698 119.589 120.300 -0.022 0.000 2.298 369 Y HA -0.171 4.415 4.550 0.060 0.000 0.287 369 Y C 1.461 177.318 175.900 -0.071 0.000 1.164 369 Y CA 0.876 58.943 58.100 -0.055 0.000 1.229 369 Y CB -0.504 37.918 38.460 -0.064 0.000 0.977 369 Y HN 0.108 nan 8.280 nan 0.000 0.538 370 L N 0.270 121.091 121.223 -0.670 0.000 2.456 370 L HA -0.135 4.241 4.340 0.060 0.000 0.224 370 L C 2.101 178.842 176.870 -0.214 0.000 1.148 370 L CA 1.092 55.641 54.840 -0.484 0.000 0.825 370 L CB -0.468 41.275 42.059 -0.527 0.000 0.937 370 L HN 0.362 nan 8.230 nan 0.000 0.450 371 Q N -0.269 119.440 119.800 -0.152 0.000 2.403 371 Q HA 0.149 4.525 4.340 0.060 0.000 0.203 371 Q C 0.333 176.296 176.000 -0.061 0.000 0.932 371 Q CA -0.050 55.701 55.803 -0.086 0.000 0.945 371 Q CB 0.396 29.096 28.738 -0.062 0.000 1.045 371 Q HN 0.459 nan 8.270 nan 0.000 0.511 372 I N 1.493 122.025 120.570 -0.062 0.000 2.441 372 I HA 0.015 4.221 4.170 0.060 0.000 0.287 372 I C -1.599 174.483 176.117 -0.060 0.000 1.049 372 I CA -1.951 59.316 61.300 -0.055 0.000 1.381 372 I CB 1.024 38.989 38.000 -0.058 0.000 1.409 372 I HN -0.029 nan 8.210 nan 0.000 0.523 373 P HA -0.259 nan 4.420 nan 0.000 0.214 373 P C 1.734 178.984 177.300 -0.083 0.000 1.164 373 P CA 1.199 64.239 63.100 -0.100 0.000 0.942 373 P CB 0.119 31.736 31.700 -0.137 0.000 0.791 374 V N -0.507 119.350 119.914 -0.095 0.000 2.660 374 V HA -0.236 3.920 4.120 0.060 0.000 0.257 374 V C 1.592 177.726 176.094 0.067 0.000 1.088 374 V CA 2.102 64.382 62.300 -0.033 0.000 1.106 374 V CB -0.998 30.808 31.823 -0.028 0.000 0.686 374 V HN 0.160 nan 8.190 nan 0.000 0.481 375 N N -1.667 117.031 118.700 -0.004 0.000 2.368 375 N HA 0.060 4.836 4.740 0.060 0.000 0.178 375 N C 0.736 176.249 175.510 0.005 0.000 1.076 375 N CA 0.539 53.562 53.050 -0.045 0.000 0.889 375 N CB -0.158 38.275 38.487 -0.091 0.000 1.040 375 N HN 0.476 nan 8.380 nan 0.000 0.463 376 C N 4.223 123.553 119.300 0.050 0.000 2.642 376 C HA 0.134 4.630 4.460 0.060 0.000 0.420 376 C C -1.931 173.180 174.990 0.202 0.000 1.349 376 C CA -0.920 58.137 59.018 0.065 0.000 1.821 376 C CB 0.063 27.829 27.740 0.044 0.000 2.637 376 C HN 0.229 nan 8.230 nan 0.000 0.605 377 P HA 0.153 nan 4.420 nan 0.000 0.231 377 P C -0.055 177.297 177.300 0.087 0.000 1.811 377 P CA -0.068 63.095 63.100 0.105 0.000 1.051 377 P CB -0.740 30.957 31.700 -0.004 0.000 1.951 378 Y N 0.385 120.717 120.300 0.054 0.000 2.556 378 Y HA -0.022 4.564 4.550 0.060 0.000 0.290 378 Y C 1.153 177.044 175.900 -0.016 0.000 1.149 378 Y CA 0.465 58.551 58.100 -0.023 0.000 1.329 378 Y CB -0.513 37.889 38.460 -0.097 0.000 0.975 378 Y HN -0.027 nan 8.280 nan 0.000 0.561 379 R N 1.220 121.509 120.500 -0.352 0.000 2.609 379 R HA 0.609 4.985 4.340 0.060 0.000 0.326 379 R C -0.485 175.743 176.300 -0.119 0.000 1.090 379 R CA 0.429 56.373 56.100 -0.259 0.000 1.072 379 R CB 0.410 30.492 30.300 -0.364 0.000 1.330 379 R HN 0.383 nan 8.270 nan 0.000 0.572 380 A N 0.838 123.615 122.820 -0.073 0.000 2.606 380 A HA 0.569 4.925 4.320 0.060 0.000 0.293 380 A C -1.297 176.265 177.584 -0.037 0.000 1.082 380 A CA -0.857 51.148 52.037 -0.053 0.000 0.685 380 A CB 1.598 20.564 19.000 -0.057 0.000 1.284 380 A HN 0.188 nan 8.150 nan 0.000 0.408 381 R N 1.079 121.556 120.500 -0.039 0.000 2.215 381 R HA 0.524 4.900 4.340 0.060 0.000 0.337 381 R C -1.347 174.922 176.300 -0.053 0.000 1.010 381 R CA -0.199 55.878 56.100 -0.039 0.000 0.871 381 R CB 0.407 30.686 30.300 -0.036 0.000 1.134 381 R HN 0.476 nan 8.270 nan 0.000 0.477 382 V N 4.405 124.285 119.914 -0.056 0.000 2.397 382 V HA 0.452 4.608 4.120 0.060 0.000 0.262 382 V C 0.129 176.165 176.094 -0.097 0.000 1.047 382 V CA 0.089 62.344 62.300 -0.074 0.000 1.003 382 V CB 0.520 32.300 31.823 -0.071 0.000 1.037 382 V HN 0.856 nan 8.190 nan 0.000 0.480 383 A N 5.619 128.367 122.820 -0.121 0.000 2.353 383 A HA 0.886 5.242 4.320 0.060 0.000 0.299 383 A C -0.316 177.116 177.584 -0.252 0.000 1.089 383 A CA -0.631 51.300 52.037 -0.177 0.000 0.736 383 A CB 1.188 20.098 19.000 -0.150 0.000 1.195 383 A HN 1.005 nan 8.150 nan 0.000 0.447 384 N N -0.422 118.059 118.700 -0.365 0.000 3.387 384 N HA 0.320 5.096 4.740 0.060 0.000 0.294 384 N C -1.136 173.983 175.510 -0.652 0.000 1.519 384 N CA -0.697 52.075 53.050 -0.463 0.000 0.875 384 N CB 0.303 38.672 38.487 -0.196 0.000 1.657 384 N HN 0.216 nan 8.380 nan 0.000 0.527 385 Y N -0.659 119.602 120.300 -0.064 0.000 2.756 385 Y HA 0.416 5.002 4.550 0.060 0.000 0.300 385 Y C -0.149 175.753 175.900 0.004 0.000 1.113 385 Y CA -0.440 57.651 58.100 -0.016 0.000 1.291 385 Y CB 0.198 38.665 38.460 0.011 0.000 1.175 385 Y HN 0.236 nan 8.280 nan 0.000 0.534 386 Q N 0.990 120.813 119.800 0.038 0.000 2.245 386 Q HA 0.650 5.026 4.340 0.060 0.000 0.256 386 Q C -0.183 175.829 176.000 0.019 0.000 0.942 386 Q CA -0.875 54.952 55.803 0.041 0.000 0.896 386 Q CB 1.874 30.619 28.738 0.013 0.000 1.272 386 Q HN 0.213 nan 8.270 nan 0.000 0.442 387 R N 1.283 121.802 120.500 0.032 0.000 2.795 387 R HA 0.351 4.727 4.340 0.060 0.000 0.268 387 R C -0.771 175.541 176.300 0.021 0.000 1.041 387 R CA -0.665 55.448 56.100 0.021 0.000 0.927 387 R CB 1.023 31.343 30.300 0.033 0.000 1.235 387 R HN 0.717 nan 8.270 nan 0.000 0.463 388 D N -0.043 120.366 120.400 0.015 0.000 3.393 388 D HA -0.194 4.482 4.640 0.060 0.000 0.178 388 D C 0.297 176.607 176.300 0.016 0.000 1.201 388 D CA 2.215 56.224 54.000 0.016 0.000 1.086 388 D CB -1.181 39.632 40.800 0.021 0.000 0.568 388 D HN 0.978 nan 8.370 nan 0.000 0.637 389 G N -1.064 107.749 108.800 0.022 0.000 2.721 389 G HA2 0.157 4.153 3.960 0.060 0.000 0.686 389 G HA3 0.157 4.153 3.960 0.060 0.000 0.686 389 G C -2.694 172.219 174.900 0.023 0.000 1.236 389 G CA -0.406 44.709 45.100 0.026 0.000 0.786 389 G HN 0.542 nan 8.290 nan 0.000 0.616 390 P HA 0.250 nan 4.420 nan 0.000 0.267 390 P C 0.813 178.125 177.300 0.020 0.000 1.200 390 P CA 0.260 63.373 63.100 0.022 0.000 0.772 390 P CB 0.381 32.095 31.700 0.023 0.000 0.855 391 M N -1.161 118.449 119.600 0.016 0.000 2.350 391 M HA -0.163 4.353 4.480 0.060 0.000 0.190 391 M C -0.186 176.119 176.300 0.009 0.000 0.710 391 M CA 0.171 55.480 55.300 0.015 0.000 0.495 391 M CB -2.537 30.074 32.600 0.019 0.000 1.136 391 M HN 0.453 nan 8.290 nan 0.000 0.901 392 C N 3.171 122.474 119.300 0.005 0.000 2.383 392 C HA 0.396 4.892 4.460 0.060 0.000 0.350 392 C C 1.146 176.133 174.990 -0.005 0.000 1.173 392 C CA -0.680 58.337 59.018 -0.002 0.000 1.645 392 C CB -0.398 27.342 27.740 -0.001 0.000 2.221 392 C HN 0.581 nan 8.230 nan 0.000 0.528 393 M N 5.197 124.791 119.600 -0.011 0.000 1.855 393 M HA 0.406 4.922 4.480 0.060 0.000 0.221 393 M C 0.949 177.239 176.300 -0.017 0.000 1.275 393 M CA -0.088 55.205 55.300 -0.013 0.000 0.937 393 M CB -0.331 32.259 32.600 -0.018 0.000 1.279 393 M HN 0.791 nan 8.290 nan 0.000 0.490 394 M N 0.240 119.828 119.600 -0.019 0.000 7.319 394 M HA -0.313 4.203 4.480 0.060 0.000 0.195 394 M C 0.410 176.699 176.300 -0.017 0.000 0.480 394 M CA 1.772 57.059 55.300 -0.021 0.000 1.311 394 M CB -1.053 31.531 32.600 -0.027 0.000 0.421 394 M HN 0.851 nan 8.290 nan 0.000 0.195 395 D N -0.527 119.862 120.400 -0.019 0.000 2.339 395 D HA 0.152 4.828 4.640 0.060 0.000 0.217 395 D C 0.378 176.668 176.300 -0.016 0.000 1.050 395 D CA 0.688 54.678 54.000 -0.016 0.000 0.856 395 D CB -0.124 40.667 40.800 -0.016 0.000 0.922 395 D HN 0.677 nan 8.370 nan 0.000 0.518 396 N N 0.738 119.425 118.700 -0.021 0.000 2.783 396 N HA -0.258 4.518 4.740 0.060 0.000 0.247 396 N C -0.680 174.814 175.510 -0.027 0.000 1.089 396 N CA 0.946 53.983 53.050 -0.021 0.000 0.690 396 N CB -1.675 36.806 38.487 -0.011 0.000 0.991 396 N HN 0.353 nan 8.380 nan 0.000 0.552 397 Q N -2.087 117.691 119.800 -0.037 0.000 2.461 397 Q HA -0.214 4.162 4.340 0.060 0.000 0.273 397 Q C 1.228 177.210 176.000 -0.031 0.000 1.163 397 Q CA 1.654 57.429 55.803 -0.047 0.000 0.929 397 Q CB -1.492 27.202 28.738 -0.074 0.000 1.334 397 Q HN 0.987 nan 8.270 nan 0.000 0.499 398 G N -0.760 108.028 108.800 -0.020 0.000 2.660 398 G HA2 -0.353 3.643 3.960 0.060 0.000 0.338 398 G HA3 -0.353 3.643 3.960 0.060 0.000 0.338 398 G C 0.495 175.391 174.900 -0.006 0.000 1.336 398 G CA 0.163 45.256 45.100 -0.012 0.000 0.990 398 G HN 1.006 nan 8.290 nan 0.000 0.537 399 G N 0.127 108.925 108.800 -0.003 0.000 3.814 399 G HA2 0.707 4.703 3.960 0.060 0.000 0.293 399 G HA3 0.707 4.703 3.960 0.060 0.000 0.293 399 G C 0.350 175.252 174.900 0.004 0.000 1.243 399 G CA 1.216 46.318 45.100 0.002 0.000 1.053 399 G HN 1.497 nan 8.290 nan 0.000 0.562 400 A N 0.840 123.661 122.820 0.001 0.000 2.304 400 A HA 0.724 5.080 4.320 0.060 0.000 0.271 400 A C -2.181 175.423 177.584 0.034 0.000 1.091 400 A CA -1.259 50.783 52.037 0.008 0.000 0.812 400 A CB 0.364 19.353 19.000 -0.018 0.000 1.056 400 A HN 0.199 nan 8.150 nan 0.000 0.489 401 P HA -0.002 nan 4.420 nan 0.000 0.261 401 P C 0.065 177.511 177.300 0.244 0.000 1.183 401 P CA 0.264 63.419 63.100 0.091 0.000 0.761 401 P CB 0.364 32.058 31.700 -0.011 0.000 0.785 402 N N 2.018 120.899 118.700 0.303 0.000 2.299 402 N HA -0.053 4.724 4.740 0.060 0.000 0.187 402 N C 0.088 175.865 175.510 0.446 0.000 1.099 402 N CA 0.189 53.475 53.050 0.393 0.000 0.867 402 N CB -0.346 38.282 38.487 0.235 0.000 0.974 402 N HN 0.440 nan 8.380 nan 0.000 0.477 403 Y N -0.889 119.489 120.300 0.129 0.000 2.420 403 Y HA 0.681 5.267 4.550 0.060 0.000 0.334 403 Y C -1.088 174.593 175.900 -0.365 0.000 1.094 403 Y CA -2.163 55.893 58.100 -0.074 0.000 1.126 403 Y CB 0.565 39.001 38.460 -0.040 0.000 1.217 403 Y HN -0.051 nan 8.280 nan 0.000 0.462 404 Y N 4.496 124.469 120.300 -0.545 0.000 2.386 404 Y HA 0.627 5.213 4.550 0.060 0.000 0.334 404 Y C -2.539 173.209 175.900 -0.253 0.000 1.002 404 Y CA -2.659 55.027 58.100 -0.691 0.000 1.068 404 Y CB 1.480 39.318 38.460 -1.038 0.000 1.203 404 Y HN 0.806 nan 8.280 nan 0.000 0.443 405 P HA 0.372 nan 4.420 nan 0.000 0.275 405 P C -1.560 175.484 177.300 -0.426 0.000 1.266 405 P CA -0.315 62.256 63.100 -0.882 0.000 0.793 405 P CB 1.450 32.702 31.700 -0.748 0.000 1.074 406 N N -2.491 115.994 118.700 -0.359 0.000 3.157 406 N HA 0.403 5.179 4.740 0.060 0.000 0.291 406 N C -0.681 174.811 175.510 -0.030 0.000 1.515 406 N CA -0.856 52.026 53.050 -0.280 0.000 0.807 406 N CB 0.609 38.712 38.487 -0.640 0.000 1.672 406 N HN 0.114 nan 8.380 nan 0.000 0.592 407 S N -1.237 114.554 115.700 0.153 0.000 2.937 407 S HA 0.330 4.836 4.470 0.060 0.000 0.252 407 S C -0.966 173.500 174.600 -0.223 0.000 1.022 407 S CA -0.361 57.805 58.200 -0.056 0.000 1.079 407 S CB -0.455 62.651 63.200 -0.156 0.000 1.035 407 S HN 0.464 nan 8.310 nan 0.000 0.594 408 F N 2.095 122.034 119.950 -0.018 0.000 2.928 408 F HA 0.376 4.939 4.527 0.060 0.000 0.337 408 F C 0.706 176.512 175.800 0.010 0.000 1.259 408 F CA -0.980 57.025 58.000 0.008 0.000 1.267 408 F CB -0.396 38.622 39.000 0.031 0.000 0.986 408 F HN -0.036 nan 8.300 nan 0.000 0.507 409 S N 0.986 116.753 115.700 0.111 0.000 3.572 409 S HA -0.033 4.473 4.470 0.060 0.000 0.394 409 S C 0.213 174.876 174.600 0.104 0.000 0.923 409 S CA 0.399 58.651 58.200 0.086 0.000 1.291 409 S CB -1.302 61.935 63.200 0.061 0.000 0.914 409 S HN 0.675 nan 8.310 nan 0.000 0.545 410 A N 1.458 124.360 122.820 0.137 0.000 2.354 410 A HA 0.906 5.262 4.320 0.060 0.000 0.321 410 A C -2.423 175.267 177.584 0.175 0.000 1.125 410 A CA -2.150 49.974 52.037 0.144 0.000 0.799 410 A CB 0.403 19.547 19.000 0.240 0.000 1.293 410 A HN 0.250 nan 8.150 nan 0.000 0.452 411 P HA -0.057 nan 4.420 nan 0.000 0.269 411 P C -0.339 177.062 177.300 0.168 0.000 1.153 411 P CA 1.024 64.130 63.100 0.010 0.000 0.754 411 P CB 0.292 31.843 31.700 -0.250 0.000 0.758 412 E N -0.214 120.056 120.200 0.117 0.000 2.404 412 E HA 0.233 4.619 4.350 0.060 0.000 0.264 412 E C 0.683 177.393 176.600 0.183 0.000 0.946 412 E CA -0.825 55.691 56.400 0.193 0.000 0.806 412 E CB 1.114 30.911 29.700 0.162 0.000 1.334 412 E HN 0.648 nan 8.360 nan 0.000 0.429 413 H N 0.101 119.255 119.070 0.140 0.000 1.737 413 H HA 0.157 4.749 4.556 0.060 0.000 0.329 413 H C -0.192 175.163 175.328 0.045 0.000 2.140 413 H CA -0.320 55.782 56.048 0.091 0.000 1.307 413 H CB 0.449 30.287 29.762 0.127 0.000 1.616 413 H HN 0.140 nan 8.280 nan 0.000 0.440 414 Q N -0.424 119.393 119.800 0.027 0.000 4.218 414 Q HA 0.102 4.478 4.340 0.060 0.000 0.143 414 Q C -2.329 173.567 176.000 -0.174 0.000 0.803 414 Q CA -0.932 54.839 55.803 -0.053 0.000 0.824 414 Q CB 1.220 29.949 28.738 -0.016 0.000 1.548 414 Q HN 0.546 nan 8.270 nan 0.000 0.439 415 P HA -0.242 nan 4.420 nan 0.000 0.218 415 P C 1.338 178.574 177.300 -0.107 0.000 1.147 415 P CA 2.081 65.043 63.100 -0.230 0.000 0.827 415 P CB 0.209 31.817 31.700 -0.154 0.000 0.778 416 S N -1.135 114.523 115.700 -0.070 0.000 2.406 416 S HA 0.028 4.534 4.470 0.060 0.000 0.228 416 S C 1.724 176.302 174.600 -0.037 0.000 1.020 416 S CA 0.753 58.930 58.200 -0.039 0.000 0.965 416 S CB -0.901 62.283 63.200 -0.026 0.000 0.798 416 S HN 0.138 nan 8.310 nan 0.000 0.488 417 A N 0.999 123.791 122.820 -0.047 0.000 2.640 417 A HA 0.591 4.947 4.320 0.060 0.000 0.282 417 A C 0.333 177.898 177.584 -0.031 0.000 1.357 417 A CA -0.511 51.504 52.037 -0.036 0.000 0.946 417 A CB -0.429 18.549 19.000 -0.036 0.000 1.065 417 A HN 0.507 nan 8.150 nan 0.000 0.541 418 L N 0.163 121.366 121.223 -0.033 0.000 2.421 418 L HA 0.305 4.681 4.340 0.060 0.000 0.263 418 L C 0.429 177.309 176.870 0.017 0.000 1.122 418 L CA -0.780 54.048 54.840 -0.019 0.000 0.804 418 L CB 0.882 42.920 42.059 -0.035 0.000 1.150 418 L HN 0.319 nan 8.230 nan 0.000 0.457 419 E N -0.311 119.908 120.200 0.032 0.000 2.416 419 E HA 0.051 4.437 4.350 0.060 0.000 0.254 419 E C -0.764 175.896 176.600 0.099 0.000 1.241 419 E CA 0.018 56.460 56.400 0.070 0.000 0.969 419 E CB 0.238 29.979 29.700 0.068 0.000 0.999 419 E HN 0.367 nan 8.360 nan 0.000 0.481 420 H N 0.136 119.241 119.070 0.057 0.000 2.488 420 H HA 0.282 4.874 4.556 0.060 0.000 0.322 420 H C -0.684 174.690 175.328 0.076 0.000 1.078 420 H CA -0.930 55.151 56.048 0.056 0.000 1.260 420 H CB 0.524 30.331 29.762 0.074 0.000 1.425 420 H HN 0.365 nan 8.280 nan 0.000 0.471 421 R N 3.888 124.066 120.500 -0.536 0.000 2.216 421 R HA 0.364 4.740 4.340 0.060 0.000 0.332 421 R C -0.965 175.034 176.300 -0.501 0.000 1.056 421 R CA -0.553 55.327 56.100 -0.365 0.000 0.901 421 R CB 0.536 30.733 30.300 -0.172 0.000 1.039 421 R HN 0.502 nan 8.270 nan 0.000 0.456 422 T N 1.699 116.127 114.554 -0.210 0.000 2.948 422 T HA 0.233 4.620 4.350 0.060 0.000 0.285 422 T C -0.963 173.638 174.700 -0.164 0.000 1.019 422 T CA -0.575 61.447 62.100 -0.131 0.000 1.013 422 T CB 1.173 70.043 68.868 0.004 0.000 1.117 422 T HN 0.682 nan 8.240 nan 0.000 0.533 423 H N -0.461 118.368 119.070 -0.402 0.000 2.573 423 H HA 0.666 5.258 4.556 0.060 0.000 0.351 423 H C -1.674 173.243 175.328 -0.684 0.000 1.163 423 H CA -0.869 54.978 56.048 -0.335 0.000 1.205 423 H CB 0.602 30.268 29.762 -0.160 0.000 1.605 423 H HN 0.429 nan 8.280 nan 0.000 0.525 424 F N 1.311 120.896 119.950 -0.608 0.000 2.591 424 F HA 0.468 5.030 4.527 0.059 0.000 0.309 424 F C -0.291 175.223 175.800 -0.477 0.000 1.098 424 F CA -0.626 57.154 58.000 -0.366 0.000 0.937 424 F CB 2.304 41.189 39.000 -0.191 0.000 1.250 424 F HN 0.497 nan 8.300 nan 0.000 0.447 425 S N 0.958 116.647 115.700 -0.019 0.000 2.595 425 S HA 0.923 5.429 4.470 0.060 0.000 0.281 425 S C -0.636 174.012 174.600 0.080 0.000 1.117 425 S CA 0.065 58.275 58.200 0.017 0.000 0.873 425 S CB 1.893 65.145 63.200 0.086 0.000 1.108 425 S HN 1.680 nan 8.310 nan 0.000 0.477 426 G N 2.240 111.101 108.800 0.102 0.000 2.465 426 G HA2 0.063 4.059 3.960 0.060 0.000 0.681 426 G HA3 0.063 4.059 3.960 0.060 0.000 0.681 426 G C -1.586 173.430 174.900 0.193 0.000 1.340 426 G CA -0.936 44.258 45.100 0.157 0.000 0.884 426 G HN 0.691 nan 8.290 nan 0.000 0.650 427 D N -0.101 120.432 120.400 0.221 0.000 2.531 427 D HA 0.164 4.840 4.640 0.060 0.000 0.239 427 D C 1.021 177.436 176.300 0.192 0.000 1.144 427 D CA 0.469 54.556 54.000 0.146 0.000 0.869 427 D CB 1.482 42.318 40.800 0.061 0.000 1.160 427 D HN 0.273 nan 8.370 nan 0.000 0.484 428 V N 5.067 125.042 119.914 0.102 0.000 2.341 428 V HA 0.008 4.164 4.120 0.060 0.000 0.248 428 V C 0.697 176.798 176.094 0.013 0.000 1.107 428 V CA 0.500 62.859 62.300 0.098 0.000 1.069 428 V CB -0.415 31.434 31.823 0.044 0.000 1.177 428 V HN 0.488 nan 8.190 nan 0.000 0.492 429 Q N 4.199 123.976 119.800 -0.038 0.000 2.943 429 Q HA 0.656 5.032 4.340 0.060 0.000 0.328 429 Q C -0.822 175.039 176.000 -0.231 0.000 0.934 429 Q CA -1.308 54.347 55.803 -0.246 0.000 0.782 429 Q CB 1.970 30.431 28.738 -0.462 0.000 1.470 429 Q HN 0.415 nan 8.270 nan 0.000 0.503 430 R N 0.612 120.965 120.500 -0.244 0.000 2.230 430 R HA 0.354 4.730 4.340 0.060 0.000 0.337 430 R C -1.185 175.022 176.300 -0.154 0.000 1.063 430 R CA -0.209 55.837 56.100 -0.090 0.000 0.935 430 R CB 0.208 30.477 30.300 -0.051 0.000 1.121 430 R HN 0.318 nan 8.270 nan 0.000 0.486 431 F N 1.801 121.754 119.950 0.006 0.000 2.421 431 F HA 0.117 4.680 4.527 0.060 0.000 0.358 431 F C 1.034 176.846 175.800 0.020 0.000 1.115 431 F CA -0.980 57.029 58.000 0.016 0.000 1.160 431 F CB 0.571 39.584 39.000 0.021 0.000 1.123 431 F HN 0.390 nan 8.300 nan 0.000 0.508 432 N N 1.643 120.437 118.700 0.157 0.000 2.399 432 N HA -0.042 4.734 4.740 0.060 0.000 0.284 432 N C 0.680 176.259 175.510 0.115 0.000 1.283 432 N CA 0.082 53.195 53.050 0.105 0.000 0.972 432 N CB 0.442 38.967 38.487 0.063 0.000 1.328 432 N HN 0.529 nan 8.380 nan 0.000 0.486 433 S N 2.310 118.074 115.700 0.106 0.000 2.679 433 S HA 0.183 4.689 4.470 0.060 0.000 0.233 433 S C 1.567 176.201 174.600 0.057 0.000 0.951 433 S CA -0.098 58.154 58.200 0.087 0.000 0.973 433 S CB 0.001 63.252 63.200 0.085 0.000 0.778 433 S HN 0.551 nan 8.310 nan 0.000 0.477 434 A N 2.273 125.121 122.820 0.047 0.000 1.972 434 A HA 0.010 4.366 4.320 0.060 0.000 0.219 434 A C 1.128 178.717 177.584 0.009 0.000 1.169 434 A CA 1.253 53.303 52.037 0.021 0.000 0.635 434 A CB -0.509 18.499 19.000 0.014 0.000 0.810 434 A HN 0.680 nan 8.150 nan 0.000 0.446 435 N N 0.350 119.063 118.700 0.022 0.000 2.699 435 N HA 0.294 5.070 4.740 0.060 0.000 0.317 435 N C -1.197 174.330 175.510 0.028 0.000 1.661 435 N CA -0.168 52.891 53.050 0.014 0.000 0.979 435 N CB 0.803 39.300 38.487 0.017 0.000 1.329 435 N HN 0.150 nan 8.380 nan 0.000 0.497 436 D N 0.764 121.179 120.400 0.025 0.000 2.413 436 D HA 0.032 4.708 4.640 0.060 0.000 0.237 436 D C -0.732 175.575 176.300 0.012 0.000 1.171 436 D CA 0.327 54.354 54.000 0.046 0.000 0.839 436 D CB -0.291 40.541 40.800 0.053 0.000 0.950 436 D HN 0.291 nan 8.370 nan 0.000 0.499 437 D N 0.735 121.132 120.400 -0.005 0.000 4.280 437 D HA -0.148 4.529 4.640 0.060 0.000 0.225 437 D C -0.960 175.260 176.300 -0.133 0.000 1.273 437 D CA 0.044 54.021 54.000 -0.038 0.000 0.948 437 D CB -0.754 40.063 40.800 0.029 0.000 0.545 437 D HN 0.046 nan 8.370 nan 0.000 0.247 438 N N 2.988 121.626 118.700 -0.103 0.000 2.538 438 N HA 0.247 5.023 4.740 0.060 0.000 0.291 438 N C 0.997 176.433 175.510 -0.123 0.000 1.323 438 N CA 0.577 53.549 53.050 -0.130 0.000 0.934 438 N CB 1.032 39.454 38.487 -0.109 0.000 1.255 438 N HN 0.421 nan 8.380 nan 0.000 0.509 439 V N -5.002 114.841 119.914 -0.117 0.000 3.474 439 V HA 0.106 4.262 4.120 0.060 0.000 0.195 439 V C 1.784 177.845 176.094 -0.054 0.000 1.431 439 V CA 0.245 62.505 62.300 -0.066 0.000 1.268 439 V CB -0.199 31.610 31.823 -0.024 0.000 1.195 439 V HN -0.008 nan 8.190 nan 0.000 0.542 440 T N 1.279 115.812 114.554 -0.035 0.000 2.364 440 T HA -0.376 4.010 4.350 0.060 0.000 0.234 440 T C 1.842 176.527 174.700 -0.024 0.000 1.421 440 T CA 3.306 65.423 62.100 0.028 0.000 1.176 440 T CB -0.718 68.255 68.868 0.174 0.000 0.859 440 T HN 0.663 nan 8.240 nan 0.000 0.407 441 Q N 0.095 119.796 119.800 -0.165 0.000 2.248 441 Q HA -0.101 4.275 4.340 0.060 0.000 0.208 441 Q C 2.482 178.303 176.000 -0.299 0.000 0.984 441 Q CA 1.152 56.810 55.803 -0.242 0.000 0.875 441 Q CB -0.359 28.113 28.738 -0.442 0.000 0.910 441 Q HN 0.409 nan 8.270 nan 0.000 0.433 442 V N 0.353 120.079 119.914 -0.314 0.000 2.453 442 V HA -0.226 3.930 4.120 0.060 0.000 0.247 442 V C 2.258 178.505 176.094 0.256 0.000 1.048 442 V CA 1.700 63.989 62.300 -0.019 0.000 1.049 442 V CB -0.547 31.281 31.823 0.009 0.000 0.672 442 V HN 0.295 nan 8.190 nan 0.000 0.457 443 R N 0.140 120.748 120.500 0.180 0.000 2.080 443 R HA -0.212 4.164 4.340 0.060 0.000 0.236 443 R C 2.591 179.050 176.300 0.265 0.000 1.137 443 R CA 2.260 58.513 56.100 0.254 0.000 0.943 443 R CB -0.676 29.733 30.300 0.181 0.000 0.846 443 R HN 0.535 nan 8.270 nan 0.000 0.431 444 T N -0.359 114.314 114.554 0.198 0.000 2.708 444 T HA -0.221 4.165 4.350 0.060 0.000 0.266 444 T C 1.638 176.456 174.700 0.197 0.000 1.037 444 T CA 1.646 63.847 62.100 0.168 0.000 1.146 444 T CB -0.451 68.503 68.868 0.144 0.000 0.865 444 T HN 0.361 nan 8.240 nan 0.000 0.435 445 F N 0.680 120.708 119.950 0.131 0.000 2.043 445 F HA -0.169 4.390 4.527 0.053 0.000 0.297 445 F C 2.103 177.974 175.800 0.119 0.000 1.118 445 F CA 2.091 60.182 58.000 0.152 0.000 1.202 445 F CB -1.105 38.051 39.000 0.260 0.000 0.965 445 F HN 0.311 nan 8.300 nan 0.000 0.482 446 Y N 0.617 120.985 120.300 0.114 0.000 2.193 446 Y HA -0.242 4.333 4.550 0.042 0.000 0.285 446 Y C 1.859 177.628 175.900 -0.217 0.000 1.166 446 Y CA 2.261 60.295 58.100 -0.110 0.000 1.181 446 Y CB -0.332 38.122 38.460 -0.010 0.000 0.976 446 Y HN 0.195 nan 8.280 nan 0.000 0.520 447 L N -1.614 119.532 121.223 -0.128 0.000 2.388 447 L HA 0.022 4.398 4.340 0.060 0.000 0.209 447 L C 2.308 179.069 176.870 -0.181 0.000 1.061 447 L CA 0.307 55.017 54.840 -0.216 0.000 0.834 447 L CB -0.294 41.730 42.059 -0.058 0.000 1.029 447 L HN -0.120 nan 8.230 nan 0.000 0.473 448 K N 0.361 120.696 120.400 -0.108 0.000 2.029 448 K HA 0.037 4.393 4.320 0.060 0.000 0.205 448 K C 2.044 178.560 176.600 -0.140 0.000 1.042 448 K CA 0.909 57.142 56.287 -0.090 0.000 0.949 448 K CB -0.089 32.398 32.500 -0.021 0.000 0.740 448 K HN 0.038 nan 8.250 nan 0.000 0.442 449 V N 2.068 121.872 119.914 -0.183 0.000 2.548 449 V HA -0.081 4.075 4.120 0.060 0.000 0.249 449 V C 1.554 177.439 176.094 -0.348 0.000 1.055 449 V CA 0.919 63.075 62.300 -0.239 0.000 1.065 449 V CB -0.160 31.508 31.823 -0.258 0.000 0.681 449 V HN 0.153 nan 8.190 nan 0.000 0.462 450 L N 1.248 122.186 121.223 -0.474 0.000 2.379 450 L HA 0.373 4.749 4.340 0.060 0.000 0.269 450 L C 0.001 176.659 176.870 -0.353 0.000 1.084 450 L CA -0.332 54.233 54.840 -0.459 0.000 0.802 450 L CB 1.388 43.086 42.059 -0.603 0.000 1.175 450 L HN 0.432 nan 8.230 nan 0.000 0.448 451 N N -0.384 118.143 118.700 -0.288 0.000 2.525 451 N HA 0.127 4.903 4.740 0.060 0.000 0.288 451 N C 0.325 175.683 175.510 -0.254 0.000 1.242 451 N CA -0.783 52.126 53.050 -0.235 0.000 0.905 451 N CB 0.709 39.097 38.487 -0.164 0.000 1.258 451 N HN 0.464 nan 8.380 nan 0.000 0.551 452 E N -0.568 119.506 120.200 -0.210 0.000 2.130 452 E HA -0.301 4.085 4.350 0.060 0.000 0.196 452 E C 1.327 177.828 176.600 -0.164 0.000 0.998 452 E CA 2.111 58.393 56.400 -0.197 0.000 0.806 452 E CB -0.097 29.517 29.700 -0.143 0.000 0.738 452 E HN 0.824 nan 8.360 nan 0.000 0.459 453 E N -0.224 119.898 120.200 -0.131 0.000 2.072 453 E HA -0.231 4.155 4.350 0.060 0.000 0.190 453 E C 2.075 178.612 176.600 -0.105 0.000 0.982 453 E CA 1.051 57.392 56.400 -0.099 0.000 0.803 453 E CB -0.360 29.295 29.700 -0.075 0.000 0.755 453 E HN 0.329 nan 8.360 nan 0.000 0.453 454 Q N 0.427 120.147 119.800 -0.135 0.000 2.170 454 Q HA -0.073 4.303 4.340 0.060 0.000 0.203 454 Q C 2.326 178.237 176.000 -0.149 0.000 0.976 454 Q CA 1.248 56.971 55.803 -0.133 0.000 0.858 454 Q CB -0.133 28.500 28.738 -0.174 0.000 0.907 454 Q HN 0.261 nan 8.270 nan 0.000 0.433 455 R N 0.681 121.041 120.500 -0.233 0.000 2.092 455 R HA -0.060 4.316 4.340 0.060 0.000 0.231 455 R C 2.246 178.470 176.300 -0.127 0.000 1.119 455 R CA 0.830 56.764 56.100 -0.277 0.000 0.970 455 R CB -0.036 29.969 30.300 -0.491 0.000 0.864 455 R HN 0.113 nan 8.270 nan 0.000 0.440 456 K N 0.605 120.942 120.400 -0.105 0.000 2.026 456 K HA -0.189 4.167 4.320 0.060 0.000 0.208 456 K C 2.105 178.700 176.600 -0.009 0.000 1.048 456 K CA 1.448 57.705 56.287 -0.050 0.000 0.929 456 K CB 0.046 32.515 32.500 -0.050 0.000 0.713 456 K HN -0.010 nan 8.250 nan 0.000 0.439 457 R N 0.502 120.998 120.500 -0.007 0.000 2.062 457 R HA -0.118 4.258 4.340 0.060 0.000 0.231 457 R C 2.358 178.706 176.300 0.080 0.000 1.136 457 R CA 1.166 57.288 56.100 0.037 0.000 0.948 457 R CB -0.525 29.791 30.300 0.026 0.000 0.845 457 R HN 0.133 nan 8.270 nan 0.000 0.430 458 L N 0.508 121.773 121.223 0.071 0.000 2.010 458 L HA -0.337 4.039 4.340 0.060 0.000 0.219 458 L C 1.973 178.918 176.870 0.125 0.000 1.077 458 L CA 1.966 56.889 54.840 0.138 0.000 0.773 458 L CB -0.732 41.397 42.059 0.116 0.000 0.892 458 L HN 0.322 nan 8.230 nan 0.000 0.436 459 C N -0.633 118.704 119.300 0.061 0.000 2.440 459 C HA -0.103 4.393 4.460 0.060 0.000 0.278 459 C C 2.492 177.520 174.990 0.064 0.000 1.295 459 C CA 0.810 59.845 59.018 0.028 0.000 1.738 459 C CB -1.175 26.578 27.740 0.022 0.000 1.987 459 C HN 0.608 nan 8.230 nan 0.000 0.492 460 E N 1.166 121.429 120.200 0.104 0.000 2.072 460 E HA -0.133 4.253 4.350 0.060 0.000 0.190 460 E C 1.860 178.584 176.600 0.207 0.000 0.982 460 E CA 0.840 57.338 56.400 0.163 0.000 0.803 460 E CB -0.171 29.611 29.700 0.136 0.000 0.755 460 E HN 0.576 nan 8.360 nan 0.000 0.453 461 N N 0.974 119.812 118.700 0.229 0.000 2.069 461 N HA -0.158 4.618 4.740 0.060 0.000 0.191 461 N C 1.896 177.687 175.510 0.468 0.000 1.031 461 N CA 1.064 54.334 53.050 0.367 0.000 0.852 461 N CB -0.248 38.502 38.487 0.439 0.000 1.018 461 N HN 0.162 nan 8.380 nan 0.000 0.423 462 I N 1.054 121.746 120.570 0.204 0.000 2.179 462 I HA -0.242 3.964 4.170 0.060 0.000 0.242 462 I C 2.311 178.368 176.117 -0.099 0.000 1.088 462 I CA 1.091 62.250 61.300 -0.235 0.000 1.357 462 I CB -0.329 37.395 38.000 -0.459 0.000 1.051 462 I HN 0.067 nan 8.210 nan 0.000 0.409 463 A N 0.860 123.657 122.820 -0.039 0.000 1.908 463 A HA -0.190 4.166 4.320 0.060 0.000 0.218 463 A C 2.408 179.827 177.584 -0.274 0.000 1.181 463 A CA 2.047 54.058 52.037 -0.045 0.000 0.627 463 A CB -1.543 17.600 19.000 0.237 0.000 0.818 463 A HN 0.489 nan 8.150 nan 0.000 0.445 464 G N -2.368 106.339 108.800 -0.154 0.000 2.470 464 G HA2 -0.212 3.784 3.960 0.060 0.000 0.220 464 G HA3 -0.212 3.784 3.960 0.060 0.000 0.220 464 G C 1.543 176.373 174.900 -0.117 0.000 1.121 464 G CA 1.276 46.188 45.100 -0.313 0.000 0.766 464 G HN 0.692 nan 8.290 nan 0.000 0.553 465 H N -0.443 118.647 119.070 0.033 0.000 2.368 465 H HA 0.146 4.739 4.556 0.061 0.000 0.311 465 H C 2.378 177.770 175.328 0.108 0.000 1.042 465 H CA 0.600 56.791 56.048 0.238 0.000 1.377 465 H CB -0.244 29.912 29.762 0.655 0.000 1.473 465 H HN 0.138 nan 8.280 nan 0.000 0.593 466 L N 2.624 123.873 121.223 0.043 0.000 2.089 466 L HA -0.219 4.157 4.340 0.060 0.000 0.213 466 L C 2.270 178.896 176.870 -0.406 0.000 1.079 466 L CA 2.472 56.858 54.840 -0.757 0.000 0.758 466 L CB -0.643 40.743 42.059 -1.121 0.000 0.891 466 L HN 0.325 nan 8.230 nan 0.000 0.433 467 K N -1.592 118.628 120.400 -0.300 0.000 2.362 467 K HA -0.162 4.194 4.320 0.060 0.000 0.202 467 K C 1.441 177.944 176.600 -0.162 0.000 1.045 467 K CA 1.830 57.971 56.287 -0.243 0.000 0.936 467 K CB -0.703 31.557 32.500 -0.400 0.000 0.747 467 K HN 0.360 nan 8.250 nan 0.000 0.467 468 D N 0.571 120.888 120.400 -0.138 0.000 2.348 468 D HA 0.124 4.800 4.640 0.060 0.000 0.211 468 D C 0.533 176.811 176.300 -0.037 0.000 0.998 468 D CA 0.605 54.556 54.000 -0.082 0.000 0.873 468 D CB 0.168 40.909 40.800 -0.098 0.000 0.925 468 D HN 0.412 nan 8.370 nan 0.000 0.524 469 A N 0.542 123.341 122.820 -0.035 0.000 2.280 469 A HA 0.202 4.558 4.320 0.060 0.000 0.268 469 A C 0.487 178.025 177.584 -0.077 0.000 1.111 469 A CA -0.288 51.738 52.037 -0.018 0.000 0.814 469 A CB 0.425 19.426 19.000 0.002 0.000 1.093 469 A HN -0.010 nan 8.150 nan 0.000 0.498 470 Q N -0.076 119.657 119.800 -0.112 0.000 2.332 470 Q HA 0.225 4.601 4.340 0.060 0.000 0.263 470 Q C 0.903 176.833 176.000 -0.117 0.000 0.979 470 Q CA -0.310 55.447 55.803 -0.077 0.000 0.885 470 Q CB 0.845 29.590 28.738 0.011 0.000 1.218 470 Q HN 0.679 nan 8.270 nan 0.000 0.405 471 L N 2.149 123.374 121.223 0.003 0.000 2.058 471 L HA -0.349 4.027 4.340 0.060 0.000 0.226 471 L C 2.267 179.161 176.870 0.039 0.000 1.089 471 L CA 2.063 56.918 54.840 0.024 0.000 0.799 471 L CB -0.889 41.215 42.059 0.076 0.000 0.900 471 L HN 0.785 nan 8.230 nan 0.000 0.442 472 F N -0.002 119.955 119.950 0.011 0.000 2.126 472 F HA -0.200 4.363 4.527 0.060 0.000 0.299 472 F C 2.241 178.052 175.800 0.019 0.000 1.096 472 F CA 1.419 59.427 58.000 0.013 0.000 1.255 472 F CB -0.858 38.152 39.000 0.016 0.000 0.997 472 F HN -0.081 nan 8.300 nan 0.000 0.479 473 I N 0.668 120.732 120.570 -0.844 0.000 2.179 473 I HA -0.278 3.928 4.170 0.060 0.000 0.242 473 I C 2.650 178.635 176.117 -0.221 0.000 1.088 473 I CA 1.587 62.539 61.300 -0.580 0.000 1.357 473 I CB -0.866 36.789 38.000 -0.574 0.000 1.051 473 I HN 0.309 nan 8.210 nan 0.000 0.409 474 Q N 0.888 120.564 119.800 -0.207 0.000 2.077 474 Q HA -0.270 4.106 4.340 0.060 0.000 0.206 474 Q C 2.279 178.227 176.000 -0.086 0.000 0.989 474 Q CA 1.759 57.465 55.803 -0.160 0.000 0.853 474 Q CB -0.190 28.468 28.738 -0.133 0.000 0.907 474 Q HN 0.470 nan 8.270 nan 0.000 0.418 475 K N 0.824 121.203 120.400 -0.036 0.000 1.991 475 K HA -0.190 4.166 4.320 0.060 0.000 0.212 475 K C 2.147 178.742 176.600 -0.009 0.000 1.049 475 K CA 1.228 57.516 56.287 0.002 0.000 0.932 475 K CB -0.184 32.344 32.500 0.047 0.000 0.717 475 K HN 0.050 nan 8.250 nan 0.000 0.441 476 K N 0.337 120.741 120.400 0.006 0.000 2.089 476 K HA -0.216 4.140 4.320 0.060 0.000 0.210 476 K C 2.060 178.625 176.600 -0.059 0.000 1.048 476 K CA 1.482 57.767 56.287 -0.002 0.000 0.926 476 K CB -0.111 32.412 32.500 0.037 0.000 0.714 476 K HN 0.194 nan 8.250 nan 0.000 0.448 477 A N 0.441 123.217 122.820 -0.073 0.000 1.841 477 A HA -0.116 4.240 4.320 0.060 0.000 0.214 477 A C 2.257 179.733 177.584 -0.181 0.000 1.195 477 A CA 1.594 53.551 52.037 -0.133 0.000 0.611 477 A CB -0.765 18.167 19.000 -0.114 0.000 0.835 477 A HN 0.138 nan 8.150 nan 0.000 0.443 478 V N 0.693 120.586 119.914 -0.035 0.000 2.282 478 V HA -0.315 3.841 4.120 0.060 0.000 0.249 478 V C 2.577 178.676 176.094 0.008 0.000 1.057 478 V CA 2.412 64.759 62.300 0.078 0.000 1.032 478 V CB -0.715 31.133 31.823 0.041 0.000 0.645 478 V HN 0.589 nan 8.190 nan 0.000 0.447 479 K N 0.165 120.541 120.400 -0.039 0.000 2.059 479 K HA -0.282 4.074 4.320 0.060 0.000 0.212 479 K C 1.960 178.502 176.600 -0.097 0.000 1.050 479 K CA 2.409 58.668 56.287 -0.047 0.000 0.927 479 K CB -0.414 32.062 32.500 -0.040 0.000 0.714 479 K HN 0.622 nan 8.250 nan 0.000 0.447 480 N N -0.776 117.801 118.700 -0.204 0.000 2.166 480 N HA -0.139 4.637 4.740 0.060 0.000 0.186 480 N C 1.727 177.037 175.510 -0.334 0.000 1.019 480 N CA 1.019 53.888 53.050 -0.301 0.000 0.856 480 N CB -0.134 38.081 38.487 -0.453 0.000 0.993 480 N HN 0.070 nan 8.380 nan 0.000 0.426 481 F N 1.204 120.991 119.950 -0.272 0.000 2.186 481 F HA -0.073 4.486 4.527 0.054 0.000 0.299 481 F C 2.600 178.261 175.800 -0.233 0.000 1.090 481 F CA 0.733 58.454 58.000 -0.465 0.000 1.307 481 F CB -0.580 38.026 39.000 -0.656 0.000 1.019 481 F HN -0.059 nan 8.300 nan 0.000 0.489 482 S N -0.314 115.419 115.700 0.054 0.000 2.382 482 S HA -0.172 4.334 4.470 0.060 0.000 0.228 482 S C 1.584 176.196 174.600 0.021 0.000 1.027 482 S CA 1.327 59.564 58.200 0.061 0.000 0.991 482 S CB -0.397 62.825 63.200 0.036 0.000 0.823 482 S HN 0.395 nan 8.310 nan 0.000 0.469 483 D N 1.049 121.438 120.400 -0.020 0.000 2.263 483 D HA -0.046 4.630 4.640 0.060 0.000 0.208 483 D C 1.787 178.086 176.300 -0.003 0.000 0.971 483 D CA 0.720 54.703 54.000 -0.028 0.000 0.867 483 D CB -0.106 40.660 40.800 -0.056 0.000 0.929 483 D HN 0.270 nan 8.370 nan 0.000 0.492 484 V N -0.518 119.413 119.914 0.028 0.000 2.599 484 V HA -0.034 4.122 4.120 0.060 0.000 0.245 484 V C 0.689 176.899 176.094 0.194 0.000 1.046 484 V CA 0.774 63.133 62.300 0.100 0.000 1.065 484 V CB -0.011 31.895 31.823 0.140 0.000 0.703 484 V HN 0.302 nan 8.190 nan 0.000 0.464 485 H N -1.173 117.948 119.070 0.086 0.000 3.141 485 H HA 0.143 4.718 4.556 0.032 0.000 0.309 485 H C -2.498 172.889 175.328 0.097 0.000 1.083 485 H CA -0.810 55.300 56.048 0.102 0.000 1.466 485 H CB 2.184 32.037 29.762 0.151 0.000 2.095 485 H HN -0.135 nan 8.280 nan 0.000 0.467 486 P HA -0.220 nan 4.420 nan 0.000 0.218 486 P C 1.261 178.734 177.300 0.288 0.000 1.152 486 P CA 1.474 64.641 63.100 0.112 0.000 0.857 486 P CB 0.470 32.162 31.700 -0.014 0.000 0.787 487 E N -1.623 118.955 120.200 0.629 0.000 2.072 487 E HA -0.203 4.183 4.350 0.060 0.000 0.190 487 E C 2.066 178.815 176.600 0.248 0.000 0.982 487 E CA 0.573 57.179 56.400 0.345 0.000 0.803 487 E CB -0.409 29.397 29.700 0.177 0.000 0.755 487 E HN 0.057 nan 8.360 nan 0.000 0.453 488 Y N 0.995 121.312 120.300 0.028 0.000 2.128 488 Y HA -0.153 4.429 4.550 0.054 0.000 0.284 488 Y C 2.123 177.957 175.900 -0.110 0.000 1.154 488 Y CA 1.705 59.646 58.100 -0.265 0.000 1.149 488 Y CB -0.988 37.142 38.460 -0.550 0.000 0.976 488 Y HN 0.109 nan 8.280 nan 0.000 0.505 489 G N -0.639 108.283 108.800 0.203 0.000 2.552 489 G HA2 -0.321 3.675 3.960 0.060 0.000 0.216 489 G HA3 -0.321 3.675 3.960 0.060 0.000 0.216 489 G C 1.927 176.885 174.900 0.096 0.000 1.240 489 G CA 2.202 47.382 45.100 0.134 0.000 0.796 489 G HN 0.509 nan 8.290 nan 0.000 0.568 490 S N 0.589 116.348 115.700 0.098 0.000 2.380 490 S HA -0.244 4.262 4.470 0.060 0.000 0.229 490 S C 2.225 176.862 174.600 0.061 0.000 1.043 490 S CA 1.754 59.998 58.200 0.072 0.000 1.038 490 S CB -0.501 62.744 63.200 0.075 0.000 0.872 490 S HN 0.448 nan 8.310 nan 0.000 0.456 491 R N 0.974 121.520 120.500 0.077 0.000 2.094 491 R HA -0.015 4.361 4.340 0.060 0.000 0.239 491 R C 2.407 178.730 176.300 0.037 0.000 1.137 491 R CA 2.072 58.206 56.100 0.057 0.000 0.943 491 R CB -0.534 29.811 30.300 0.075 0.000 0.850 491 R HN 0.545 nan 8.270 nan 0.000 0.433 492 I N 0.258 120.844 120.570 0.026 0.000 2.179 492 I HA -0.285 3.921 4.170 0.060 0.000 0.242 492 I C 2.570 178.692 176.117 0.008 0.000 1.088 492 I CA 1.159 62.449 61.300 -0.016 0.000 1.357 492 I CB -0.337 37.584 38.000 -0.132 0.000 1.051 492 I HN 0.293 nan 8.210 nan 0.000 0.409 493 Q N 1.428 121.239 119.800 0.018 0.000 2.096 493 Q HA -0.258 4.118 4.340 0.060 0.000 0.208 493 Q C 2.135 178.151 176.000 0.026 0.000 0.993 493 Q CA 2.615 58.432 55.803 0.022 0.000 0.862 493 Q CB -0.513 28.242 28.738 0.029 0.000 0.915 493 Q HN 0.509 nan 8.270 nan 0.000 0.416 494 A N 0.259 123.094 122.820 0.024 0.000 1.869 494 A HA -0.233 4.123 4.320 0.060 0.000 0.218 494 A C 2.227 179.816 177.584 0.009 0.000 1.203 494 A CA 1.915 53.961 52.037 0.014 0.000 0.638 494 A CB -1.159 17.847 19.000 0.010 0.000 0.831 494 A HN 0.478 nan 8.150 nan 0.000 0.450 495 L N -0.715 120.520 121.223 0.021 0.000 1.990 495 L HA -0.262 4.115 4.340 0.060 0.000 0.213 495 L C 2.687 179.624 176.870 0.113 0.000 1.072 495 L CA 1.577 56.429 54.840 0.019 0.000 0.755 495 L CB -0.787 41.337 42.059 0.109 0.000 0.889 495 L HN 0.435 nan 8.230 nan 0.000 0.432 496 L N -0.310 121.020 121.223 0.178 0.000 1.963 496 L HA -0.319 4.057 4.340 0.060 0.000 0.220 496 L C 2.386 179.337 176.870 0.135 0.000 1.076 496 L CA 1.727 56.686 54.840 0.199 0.000 0.772 496 L CB -1.050 41.046 42.059 0.061 0.000 0.892 496 L HN 0.363 nan 8.230 nan 0.000 0.435 497 D N -0.172 120.264 120.400 0.061 0.000 2.203 497 D HA -0.211 4.465 4.640 0.060 0.000 0.199 497 D C 2.112 178.425 176.300 0.023 0.000 0.997 497 D CA 1.149 55.171 54.000 0.036 0.000 0.863 497 D CB -0.244 40.566 40.800 0.017 0.000 0.928 497 D HN 0.255 nan 8.370 nan 0.000 0.458 498 K N 0.445 120.837 120.400 -0.013 0.000 1.973 498 K HA -0.126 4.230 4.320 0.060 0.000 0.210 498 K C 2.278 178.842 176.600 -0.060 0.000 1.045 498 K CA 0.811 57.045 56.287 -0.088 0.000 0.937 498 K CB -0.876 31.497 32.500 -0.211 0.000 0.721 498 K HN 0.204 nan 8.250 nan 0.000 0.438 499 Y N 1.558 121.854 120.300 -0.006 0.000 2.062 499 Y HA -0.244 4.341 4.550 0.059 0.000 0.276 499 Y C 1.767 177.663 175.900 -0.006 0.000 1.189 499 Y CA 2.039 60.136 58.100 -0.005 0.000 1.130 499 Y CB -0.964 37.491 38.460 -0.009 0.000 0.959 499 Y HN 0.360 nan 8.280 nan 0.000 0.499 500 N N 1.210 120.007 118.700 0.161 0.000 2.680 500 N HA -0.039 4.737 4.740 0.060 0.000 0.197 500 N C 0.165 175.708 175.510 0.055 0.000 1.288 500 N CA 0.402 53.504 53.050 0.086 0.000 0.924 500 N CB -0.549 37.973 38.487 0.059 0.000 1.025 500 N HN 0.436 nan 8.380 nan 0.000 0.447 501 E N 0.000 120.229 120.200 0.049 0.000 2.725 501 E HA 0.000 4.386 4.350 0.060 0.000 0.291 501 E CA 0.000 56.412 56.400 0.020 0.000 0.976 501 E CB 0.000 29.714 29.700 0.023 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440