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_A 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 0.000 175.533 175.510 0.038 0.000 1.280 3 N CA 0.000 53.071 53.050 0.034 0.000 0.885 3 N CB 0.000 38.523 38.487 0.059 0.000 1.341 4 R N 0.153 120.677 120.500 0.040 0.000 2.884 4 R HA 0.436 4.775 4.340 -0.002 0.000 0.199 4 R C -0.211 176.127 176.300 0.062 0.000 1.508 4 R CA -0.599 55.525 56.100 0.039 0.000 0.952 4 R CB -0.325 29.988 30.300 0.022 0.000 2.325 4 R HN 0.529 nan 8.270 nan 0.000 0.514 5 D N 0.838 121.271 120.400 0.055 0.000 2.341 5 D HA 0.057 4.696 4.640 -0.002 0.000 0.245 5 D C -1.824 174.549 176.300 0.122 0.000 1.106 5 D CA -1.607 52.439 54.000 0.077 0.000 0.905 5 D CB 0.620 41.452 40.800 0.053 0.000 1.202 5 D HN 0.070 nan 8.370 nan 0.000 0.426 6 P HA -0.188 nan 4.420 nan 0.000 0.217 6 P C 1.255 178.729 177.300 0.290 0.000 1.148 6 P CA 2.331 65.606 63.100 0.292 0.000 0.834 6 P CB 0.039 31.918 31.700 0.298 0.000 0.783 7 A N -0.976 121.924 122.820 0.133 0.000 1.930 7 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 7 A C 2.348 179.831 177.584 -0.168 0.000 1.175 7 A CA 2.003 53.876 52.037 -0.273 0.000 0.627 7 A CB -1.377 17.410 19.000 -0.354 0.000 0.815 7 A HN 0.137 nan 8.150 nan 0.000 0.443 8 S N 0.335 116.002 115.700 -0.055 0.000 2.368 8 S HA -0.113 4.356 4.470 -0.002 0.000 0.224 8 S C 1.198 175.774 174.600 -0.039 0.000 1.029 8 S CA 1.224 59.395 58.200 -0.049 0.000 0.988 8 S CB -0.342 62.845 63.200 -0.022 0.000 0.838 8 S HN 0.619 nan 8.310 nan 0.000 0.462 9 D N 1.398 121.793 120.400 -0.009 0.000 2.352 9 D HA -0.032 4.607 4.640 -0.002 0.000 0.232 9 D C 1.771 178.043 176.300 -0.047 0.000 1.055 9 D CA 0.051 53.990 54.000 -0.102 0.000 0.891 9 D CB -0.128 40.515 40.800 -0.262 0.000 0.897 9 D HN 0.274 nan 8.370 nan 0.000 0.529 10 Q N 0.920 120.751 119.800 0.052 0.000 2.142 10 Q HA -0.232 4.107 4.340 -0.002 0.000 0.213 10 Q C 1.892 177.976 176.000 0.140 0.000 1.004 10 Q CA 1.523 57.402 55.803 0.127 0.000 0.883 10 Q CB -0.178 28.575 28.738 0.025 0.000 0.939 10 Q HN 0.397 nan 8.270 nan 0.000 0.413 11 M N -0.365 119.261 119.600 0.044 0.000 2.254 11 M HA -0.110 4.369 4.480 -0.002 0.000 0.265 11 M C 2.270 178.646 176.300 0.126 0.000 1.066 11 M CA 1.026 56.359 55.300 0.054 0.000 1.123 11 M CB -0.210 32.369 32.600 -0.034 0.000 1.388 11 M HN 0.108 nan 8.290 nan 0.000 0.425 12 K N 0.159 120.559 120.400 -0.000 0.000 1.965 12 K HA -0.186 4.133 4.320 -0.002 0.000 0.214 12 K C 1.804 178.410 176.600 0.010 0.000 1.046 12 K CA 1.466 57.712 56.287 -0.069 0.000 0.944 12 K CB -0.167 32.170 32.500 -0.272 0.000 0.726 12 K HN 0.342 nan 8.250 nan 0.000 0.441 13 H N -1.501 117.659 119.070 0.150 0.000 2.541 13 H HA -0.171 4.384 4.556 -0.001 0.000 0.289 13 H C 1.587 177.012 175.328 0.162 0.000 1.054 13 H CA 1.157 57.285 56.048 0.134 0.000 1.250 13 H CB -0.235 29.606 29.762 0.132 0.000 1.369 13 H HN 0.461 nan 8.280 nan 0.000 0.578 14 W N 1.999 123.370 121.300 0.118 0.000 2.519 14 W HA -0.070 4.589 4.660 -0.002 0.000 0.313 14 W C 2.744 179.295 176.519 0.055 0.000 1.156 14 W CA 1.327 58.723 57.345 0.084 0.000 1.394 14 W CB -0.058 29.440 29.460 0.063 0.000 1.154 14 W HN -0.015 nan 8.180 nan 0.000 0.498 15 K N 0.622 121.311 120.400 0.482 0.000 2.089 15 K HA -0.290 4.029 4.320 -0.002 0.000 0.210 15 K C 1.816 178.460 176.600 0.073 0.000 1.048 15 K CA 2.347 58.808 56.287 0.290 0.000 0.926 15 K CB -0.421 32.220 32.500 0.236 0.000 0.714 15 K HN 0.221 nan 8.250 nan 0.000 0.448 16 E N 0.099 120.351 120.200 0.087 0.000 2.110 16 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 16 E C 2.190 178.786 176.600 -0.007 0.000 0.988 16 E CA 0.988 57.421 56.400 0.054 0.000 0.804 16 E CB 0.010 29.779 29.700 0.115 0.000 0.745 16 E HN 0.394 nan 8.360 nan 0.000 0.458 17 Q N 1.276 121.044 119.800 -0.053 0.000 2.096 17 Q HA -0.192 4.147 4.340 -0.002 0.000 0.204 17 Q C 0.398 176.274 176.000 -0.208 0.000 0.982 17 Q CA 1.297 57.014 55.803 -0.143 0.000 0.850 17 Q CB 0.070 28.661 28.738 -0.244 0.000 0.901 17 Q HN 0.151 nan 8.270 nan 0.000 0.422 18 R N -0.646 119.677 120.500 -0.296 0.000 2.937 18 R HA 0.523 4.862 4.340 -0.002 0.000 0.264 18 R C 0.758 176.976 176.300 -0.137 0.000 1.334 18 R CA 0.422 56.370 56.100 -0.255 0.000 1.516 18 R CB 0.484 30.548 30.300 -0.393 0.000 1.187 18 R HN 0.043 nan 8.270 nan 0.000 0.609 19 A N 2.088 124.857 122.820 -0.086 0.000 1.908 19 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 19 A C 2.181 179.745 177.584 -0.034 0.000 1.181 19 A CA 1.822 53.834 52.037 -0.043 0.000 0.627 19 A CB -0.470 18.512 19.000 -0.029 0.000 0.818 19 A HN 0.726 nan 8.150 nan 0.000 0.445 20 A N -0.993 121.799 122.820 -0.046 0.000 1.861 20 A HA 0.056 4.375 4.320 -0.002 0.000 0.212 20 A C 1.466 179.033 177.584 -0.028 0.000 1.199 20 A CA 0.885 52.902 52.037 -0.034 0.000 0.613 20 A CB -0.521 18.456 19.000 -0.038 0.000 0.846 20 A HN 0.583 nan 8.150 nan 0.000 0.446 21 Q N 0.587 120.362 119.800 -0.041 0.000 2.274 21 Q HA 0.139 4.478 4.340 -0.002 0.000 0.280 21 Q C -0.910 175.075 176.000 -0.025 0.000 1.047 21 Q CA -0.032 55.746 55.803 -0.042 0.000 0.907 21 Q CB 0.369 29.064 28.738 -0.073 0.000 1.171 21 Q HN 0.160 nan 8.270 nan 0.000 0.381 22 K N 4.801 125.195 120.400 -0.011 0.000 2.185 22 K HA 0.325 4.644 4.320 -0.002 0.000 0.271 22 K C -2.320 174.291 176.600 0.019 0.000 1.013 22 K CA -1.639 54.652 56.287 0.005 0.000 0.943 22 K CB 0.531 33.034 32.500 0.006 0.000 0.998 22 K HN 0.508 nan 8.250 nan 0.000 0.468 23 P HA -0.033 nan 4.420 nan 0.000 0.266 23 P C -0.513 176.817 177.300 0.050 0.000 1.193 23 P CA 0.159 63.297 63.100 0.063 0.000 0.770 23 P CB 0.466 32.205 31.700 0.064 0.000 0.836 24 D N 0.002 120.441 120.400 0.065 0.000 2.411 24 D HA 0.165 4.804 4.640 -0.002 0.000 0.251 24 D C -0.185 176.137 176.300 0.036 0.000 1.201 24 D CA -0.141 53.887 54.000 0.047 0.000 0.996 24 D CB 0.806 41.641 40.800 0.058 0.000 1.101 24 D HN -0.025 nan 8.370 nan 0.000 0.504 25 V N 1.738 121.667 119.914 0.025 0.000 2.546 25 V HA 0.049 4.168 4.120 -0.002 0.000 0.284 25 V C 0.341 176.443 176.094 0.014 0.000 1.050 25 V CA -0.774 61.537 62.300 0.018 0.000 0.981 25 V CB 1.343 33.173 31.823 0.012 0.000 0.990 25 V HN 0.293 nan 8.190 nan 0.000 0.474 26 L N 6.562 127.791 121.223 0.011 0.000 2.500 26 L HA 0.402 4.741 4.340 -0.002 0.000 0.272 26 L C 0.531 177.401 176.870 0.000 0.000 1.149 26 L CA 0.840 55.682 54.840 0.004 0.000 0.897 26 L CB 0.221 42.282 42.059 0.002 0.000 1.178 26 L HN 1.013 nan 8.230 nan 0.000 0.473 27 T N 0.648 115.199 114.554 -0.006 0.000 2.888 27 T HA 0.736 5.085 4.350 -0.002 0.000 0.288 27 T C 0.388 175.078 174.700 -0.016 0.000 1.063 27 T CA -0.143 61.953 62.100 -0.007 0.000 1.010 27 T CB 1.233 70.097 68.868 -0.006 0.000 1.214 27 T HN 0.700 nan 8.240 nan 0.000 0.533 28 T N -1.720 112.826 114.554 -0.013 0.000 2.833 28 T HA 0.473 4.822 4.350 -0.002 0.000 0.312 28 T C 1.821 176.504 174.700 -0.029 0.000 1.085 28 T CA 0.006 62.095 62.100 -0.018 0.000 0.955 28 T CB -0.274 68.590 68.868 -0.007 0.000 1.353 28 T HN 0.886 nan 8.240 nan 0.000 0.544 29 G N -0.363 108.419 108.800 -0.031 0.000 2.408 29 G HA2 0.113 4.072 3.960 -0.002 0.000 0.217 29 G HA3 0.113 4.072 3.960 -0.002 0.000 0.217 29 G C 1.527 176.416 174.900 -0.017 0.000 1.150 29 G CA 0.425 45.504 45.100 -0.035 0.000 0.776 29 G HN 0.996 nan 8.290 nan 0.000 0.542 30 G N -0.515 108.280 108.800 -0.008 0.000 2.679 30 G HA2 0.343 4.302 3.960 -0.002 0.000 0.212 30 G HA3 0.343 4.302 3.960 -0.002 0.000 0.212 30 G C 1.285 176.183 174.900 -0.004 0.000 1.137 30 G CA 0.733 45.831 45.100 -0.003 0.000 0.787 30 G HN 1.445 nan 8.290 nan 0.000 0.534 31 G N -0.382 108.414 108.800 -0.006 0.000 2.213 31 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.226 31 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.226 31 G C 0.238 175.138 174.900 -0.002 0.000 0.992 31 G CA -0.070 45.027 45.100 -0.004 0.000 0.632 31 G HN 0.573 nan 8.290 nan 0.000 0.511 32 N N 2.868 121.568 118.700 -0.000 0.000 2.365 32 N HA 0.346 5.085 4.740 -0.002 0.000 0.265 32 N C -2.553 172.959 175.510 0.002 0.000 1.288 32 N CA -0.726 52.326 53.050 0.002 0.000 0.869 32 N CB 0.762 39.252 38.487 0.005 0.000 1.071 32 N HN 0.190 nan 8.380 nan 0.000 0.480 33 P HA 0.011 nan 4.420 nan 0.000 0.268 33 P C -0.649 176.654 177.300 0.006 0.000 1.204 33 P CA -0.093 63.010 63.100 0.004 0.000 0.768 33 P CB 0.733 32.436 31.700 0.005 0.000 0.842 34 V N 3.707 123.625 119.914 0.006 0.000 2.383 34 V HA 0.288 4.407 4.120 -0.002 0.000 0.275 34 V C 1.641 177.740 176.094 0.009 0.000 1.036 34 V CA 0.489 62.794 62.300 0.008 0.000 0.889 34 V CB 0.684 32.512 31.823 0.008 0.000 0.985 34 V HN 0.798 nan 8.190 nan 0.000 0.459 35 G N 3.773 112.579 108.800 0.010 0.000 2.424 35 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.214 35 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.214 35 G C 0.254 175.159 174.900 0.008 0.000 1.202 35 G CA 0.806 45.911 45.100 0.008 0.000 0.793 35 G HN 0.737 nan 8.290 nan 0.000 0.534 36 D N -1.646 118.759 120.400 0.010 0.000 2.575 36 D HA 0.300 4.939 4.640 -0.002 0.000 0.250 36 D C 0.319 176.626 176.300 0.013 0.000 1.279 36 D CA -0.607 53.398 54.000 0.008 0.000 0.925 36 D CB 1.485 42.288 40.800 0.005 0.000 1.261 36 D HN -0.028 nan 8.370 nan 0.000 0.567 37 K N 3.323 123.730 120.400 0.011 0.000 2.372 37 K HA 0.220 4.538 4.320 -0.002 0.000 0.200 37 K C 0.826 177.435 176.600 0.015 0.000 1.022 37 K CA -0.009 56.289 56.287 0.017 0.000 1.125 37 K CB 0.356 32.862 32.500 0.010 0.000 0.855 37 K HN 0.563 nan 8.250 nan 0.000 0.524 38 L N 0.122 121.349 121.223 0.006 0.000 2.408 38 L HA 0.107 4.446 4.340 -0.002 0.000 0.215 38 L C 0.108 176.975 176.870 -0.005 0.000 1.081 38 L CA 0.246 55.086 54.840 -0.000 0.000 0.840 38 L CB 0.182 42.238 42.059 -0.006 0.000 1.002 38 L HN 0.008 nan 8.230 nan 0.000 0.468 39 N N -0.028 118.668 118.700 -0.006 0.000 2.354 39 N HA 0.267 5.006 4.740 -0.002 0.000 0.287 39 N C -0.752 174.744 175.510 -0.024 0.000 1.016 39 N CA -0.217 52.821 53.050 -0.019 0.000 0.871 39 N CB 1.958 40.433 38.487 -0.020 0.000 1.299 39 N HN -0.123 nan 8.380 nan 0.000 0.482 40 S N 1.028 116.695 115.700 -0.055 0.000 2.589 40 S HA 0.095 4.564 4.470 -0.002 0.000 0.265 40 S C 0.470 175.032 174.600 -0.065 0.000 1.342 40 S CA -0.500 57.649 58.200 -0.085 0.000 1.005 40 S CB 0.565 63.644 63.200 -0.201 0.000 0.909 40 S HN 0.459 nan 8.310 nan 0.000 0.555 41 L N 3.303 124.491 121.223 -0.058 0.000 2.328 41 L HA 0.318 4.657 4.340 -0.002 0.000 0.280 41 L C 0.242 177.081 176.870 -0.051 0.000 1.111 41 L CA 0.080 54.897 54.840 -0.038 0.000 0.909 41 L CB -0.604 41.447 42.059 -0.013 0.000 1.277 41 L HN 0.764 nan 8.230 nan 0.000 0.433 42 T N 0.569 115.093 114.554 -0.051 0.000 2.929 42 T HA 0.342 4.691 4.350 -0.002 0.000 0.284 42 T C 0.151 174.831 174.700 -0.033 0.000 1.014 42 T CA -0.715 61.355 62.100 -0.050 0.000 1.051 42 T CB 1.793 70.627 68.868 -0.056 0.000 1.028 42 T HN 0.264 nan 8.240 nan 0.000 0.485 43 V N 2.462 122.358 119.914 -0.029 0.000 2.149 43 V HA 0.555 4.674 4.120 -0.002 0.000 0.245 43 V C 0.622 176.704 176.094 -0.020 0.000 1.349 43 V CA 1.208 63.496 62.300 -0.020 0.000 1.289 43 V CB -1.383 30.430 31.823 -0.017 0.000 1.401 43 V HN 1.583 nan 8.190 nan 0.000 0.501 44 G N 6.307 115.095 108.800 -0.020 0.000 2.617 44 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.686 44 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.686 44 G C -1.690 173.197 174.900 -0.022 0.000 1.214 44 G CA -0.259 44.830 45.100 -0.018 0.000 0.796 44 G HN 0.421 nan 8.290 nan 0.000 0.654 45 P HA -0.105 nan 4.420 nan 0.000 0.222 45 P C 0.861 178.146 177.300 -0.024 0.000 1.142 45 P CA 1.182 64.269 63.100 -0.021 0.000 0.788 45 P CB 0.103 31.793 31.700 -0.017 0.000 0.767 46 R N -0.729 119.758 120.500 -0.023 0.000 2.617 46 R HA 0.374 4.713 4.340 -0.002 0.000 0.432 46 R C 0.692 176.977 176.300 -0.025 0.000 1.018 46 R CA -0.271 55.815 56.100 -0.024 0.000 1.077 46 R CB 1.176 31.464 30.300 -0.019 0.000 1.394 46 R HN 0.090 nan 8.270 nan 0.000 0.608 47 G N 1.320 110.103 108.800 -0.028 0.000 2.601 47 G HA2 0.562 4.521 3.960 -0.002 0.000 0.317 47 G HA3 0.562 4.521 3.960 -0.002 0.000 0.317 47 G C -2.582 172.296 174.900 -0.036 0.000 1.246 47 G CA -1.361 43.722 45.100 -0.028 0.000 1.012 47 G HN -0.172 nan 8.290 nan 0.000 0.494 48 P HA 0.171 nan 4.420 nan 0.000 0.274 48 P C -0.325 176.941 177.300 -0.056 0.000 1.264 48 P CA -0.540 62.534 63.100 -0.042 0.000 0.795 48 P CB 0.723 32.405 31.700 -0.029 0.000 1.064 49 L N 0.845 122.025 121.223 -0.071 0.000 2.307 49 L HA 0.297 4.636 4.340 -0.002 0.000 0.282 49 L C -0.724 176.112 176.870 -0.056 0.000 1.051 49 L CA -0.919 53.864 54.840 -0.096 0.000 0.804 49 L CB 0.566 42.522 42.059 -0.171 0.000 1.197 49 L HN 0.109 nan 8.230 nan 0.000 0.431 50 L N 5.442 126.639 121.223 -0.043 0.000 2.276 50 L HA 0.120 4.459 4.340 -0.002 0.000 0.286 50 L C 1.236 178.117 176.870 0.018 0.000 1.061 50 L CA 0.074 54.909 54.840 -0.009 0.000 0.807 50 L CB 1.458 43.514 42.059 -0.005 0.000 1.177 50 L HN 0.594 nan 8.230 nan 0.000 0.429 51 V N 1.741 121.674 119.914 0.032 0.000 3.026 51 V HA -0.228 3.891 4.120 -0.002 0.000 0.265 51 V C 1.773 177.902 176.094 0.059 0.000 1.121 51 V CA 1.452 63.787 62.300 0.059 0.000 1.142 51 V CB -0.806 31.045 31.823 0.046 0.000 0.730 51 V HN 0.994 nan 8.190 nan 0.000 0.503 52 Q N 0.556 120.380 119.800 0.040 0.000 2.436 52 Q HA -0.116 4.223 4.340 -0.002 0.000 0.209 52 Q C 0.843 176.871 176.000 0.048 0.000 0.965 52 Q CA 0.797 56.622 55.803 0.036 0.000 0.910 52 Q CB -0.082 28.669 28.738 0.022 0.000 0.980 52 Q HN 0.770 nan 8.270 nan 0.000 0.491 53 D N 0.635 121.075 120.400 0.066 0.000 2.402 53 D HA -0.014 4.625 4.640 -0.002 0.000 0.235 53 D C 1.078 177.458 176.300 0.133 0.000 1.226 53 D CA -0.083 53.971 54.000 0.090 0.000 0.918 53 D CB 1.406 42.258 40.800 0.088 0.000 1.043 53 D HN 0.174 nan 8.370 nan 0.000 0.506 54 V N 2.401 122.368 119.914 0.089 0.000 2.788 54 V HA -0.092 4.027 4.120 -0.002 0.000 0.251 54 V C 1.950 178.084 176.094 0.067 0.000 1.068 54 V CA 0.617 62.960 62.300 0.072 0.000 1.090 54 V CB -0.344 31.506 31.823 0.045 0.000 0.710 54 V HN 0.327 nan 8.190 nan 0.000 0.467 55 V N 0.314 120.275 119.914 0.079 0.000 2.343 55 V HA -0.196 3.923 4.120 -0.002 0.000 0.247 55 V C 2.301 178.449 176.094 0.090 0.000 1.051 55 V CA 2.670 65.010 62.300 0.067 0.000 1.036 55 V CB -1.055 30.808 31.823 0.066 0.000 0.654 55 V HN 0.633 nan 8.190 nan 0.000 0.451 56 F N 1.831 121.783 119.950 0.004 0.000 2.000 56 F HA -0.207 4.319 4.527 -0.001 0.000 0.295 56 F C 2.573 178.385 175.800 0.020 0.000 1.159 56 F CA 2.476 60.479 58.000 0.006 0.000 1.171 56 F CB -1.147 37.855 39.000 0.003 0.000 0.971 56 F HN 0.125 nan 8.300 nan 0.000 0.479 57 T N 0.214 114.667 114.554 -0.169 0.000 2.624 57 T HA -0.372 3.977 4.350 -0.002 0.000 0.266 57 T C 1.497 176.076 174.700 -0.202 0.000 1.050 57 T CA 2.070 64.020 62.100 -0.250 0.000 1.163 57 T CB -0.886 67.988 68.868 0.010 0.000 0.861 57 T HN 0.512 nan 8.240 nan 0.000 0.443 58 D N 0.709 121.055 120.400 -0.090 0.000 2.137 58 D HA -0.173 4.466 4.640 -0.002 0.000 0.189 58 D C 2.183 178.448 176.300 -0.058 0.000 0.998 58 D CA 1.995 55.966 54.000 -0.049 0.000 0.839 58 D CB -0.313 40.474 40.800 -0.022 0.000 0.962 58 D HN 0.610 nan 8.370 nan 0.000 0.446 59 E N -1.306 118.838 120.200 -0.093 0.000 2.038 59 E HA -0.250 4.099 4.350 -0.002 0.000 0.195 59 E C 2.062 178.622 176.600 -0.066 0.000 1.000 59 E CA 1.225 57.583 56.400 -0.070 0.000 0.803 59 E CB -0.234 29.419 29.700 -0.079 0.000 0.750 59 E HN 0.234 nan 8.360 nan 0.000 0.448 60 M N 1.013 120.442 119.600 -0.285 0.000 2.065 60 M HA -0.113 4.366 4.480 -0.002 0.000 0.259 60 M C 2.131 178.390 176.300 -0.069 0.000 1.069 60 M CA 2.166 57.310 55.300 -0.258 0.000 1.110 60 M CB -0.779 31.353 32.600 -0.779 0.000 1.328 60 M HN 0.201 nan 8.290 nan 0.000 0.405 61 A N -1.191 121.557 122.820 -0.121 0.000 2.032 61 A HA -0.260 4.059 4.320 -0.002 0.000 0.221 61 A C 2.329 179.898 177.584 -0.025 0.000 1.165 61 A CA 2.166 54.169 52.037 -0.057 0.000 0.645 61 A CB -1.280 17.690 19.000 -0.049 0.000 0.807 61 A HN 0.794 nan 8.150 nan 0.000 0.453 62 H N -1.920 117.122 119.070 -0.046 0.000 2.329 62 H HA -0.090 4.464 4.556 -0.002 0.000 0.306 62 H C 1.949 177.261 175.328 -0.027 0.000 1.062 62 H CA 1.707 57.733 56.048 -0.036 0.000 1.364 62 H CB -0.505 29.241 29.762 -0.027 0.000 1.409 62 H HN 0.454 nan 8.280 nan 0.000 0.519 63 F N 2.798 122.769 119.950 0.035 0.000 2.063 63 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 63 F C 1.862 177.606 175.800 -0.093 0.000 1.105 63 F CA 2.172 60.163 58.000 -0.015 0.000 1.215 63 F CB -0.617 38.366 39.000 -0.028 0.000 0.972 63 F HN 0.138 nan 8.300 nan 0.000 0.483 64 D N 0.212 120.465 120.400 -0.246 0.000 2.357 64 D HA -0.172 4.467 4.640 -0.002 0.000 0.216 64 D C 1.560 177.662 176.300 -0.329 0.000 0.973 64 D CA 1.198 55.007 54.000 -0.319 0.000 0.912 64 D CB -0.330 40.406 40.800 -0.106 0.000 0.900 64 D HN 0.522 nan 8.370 nan 0.000 0.501 65 R N -0.166 120.121 120.500 -0.355 0.000 2.596 65 R HA 0.211 4.550 4.340 -0.002 0.000 0.369 65 R C 1.223 177.307 176.300 -0.359 0.000 1.042 65 R CA -0.182 55.729 56.100 -0.315 0.000 1.120 65 R CB 0.468 30.601 30.300 -0.279 0.000 1.353 65 R HN 0.095 nan 8.270 nan 0.000 0.564 66 E N 1.287 121.237 120.200 -0.417 0.000 2.160 66 E HA -0.102 4.247 4.350 -0.002 0.000 0.195 66 E C 0.259 176.698 176.600 -0.268 0.000 0.991 66 E CA 1.014 57.193 56.400 -0.368 0.000 0.810 66 E CB 0.218 29.720 29.700 -0.329 0.000 0.742 66 E HN 0.136 nan 8.360 nan 0.000 0.466 67 R N 1.228 121.610 120.500 -0.196 0.000 2.357 67 R HA 0.338 4.677 4.340 -0.002 0.000 0.296 67 R C 0.420 176.713 176.300 -0.012 0.000 1.052 67 R CA -0.161 55.898 56.100 -0.069 0.000 0.988 67 R CB 0.714 30.967 30.300 -0.078 0.000 1.025 67 R HN 0.167 nan 8.270 nan 0.000 0.469 68 I N -0.903 119.714 120.570 0.079 0.000 2.957 68 I HA 0.587 4.756 4.170 -0.002 0.000 0.310 68 I C -2.295 173.838 176.117 0.025 0.000 1.063 68 I CA -3.069 58.260 61.300 0.048 0.000 1.033 68 I CB 1.753 39.814 38.000 0.101 0.000 1.230 68 I HN 0.241 nan 8.210 nan 0.000 0.447 69 P HA 0.102 nan 4.420 nan 0.000 0.266 69 P C -0.977 176.335 177.300 0.020 0.000 1.195 69 P CA -0.027 63.069 63.100 -0.007 0.000 0.768 69 P CB 0.400 32.077 31.700 -0.039 0.000 0.838 70 E N 2.448 122.674 120.200 0.044 0.000 2.342 70 E HA 0.240 4.589 4.350 -0.002 0.000 0.257 70 E C -0.434 176.192 176.600 0.045 0.000 1.150 70 E CA -0.972 55.461 56.400 0.056 0.000 0.926 70 E CB 0.613 30.354 29.700 0.068 0.000 1.074 70 E HN 0.261 nan 8.360 nan 0.000 0.449 71 R N 0.780 121.309 120.500 0.049 0.000 2.538 71 R HA -0.035 4.304 4.340 -0.002 0.000 0.282 71 R C 0.955 177.278 176.300 0.039 0.000 1.009 71 R CA -0.064 56.057 56.100 0.036 0.000 1.063 71 R CB 0.523 30.861 30.300 0.064 0.000 0.945 71 R HN 0.520 nan 8.270 nan 0.000 0.414 72 V N 3.687 123.609 119.914 0.014 0.000 2.688 72 V HA -0.132 3.987 4.120 -0.002 0.000 0.256 72 V C 0.540 176.665 176.094 0.052 0.000 1.084 72 V CA 1.653 63.968 62.300 0.025 0.000 1.103 72 V CB 0.082 31.904 31.823 -0.002 0.000 0.688 72 V HN 0.571 nan 8.190 nan 0.000 0.480 73 V N -4.407 115.558 119.914 0.085 0.000 3.120 73 V HA 0.562 4.681 4.120 -0.002 0.000 0.303 73 V C -0.105 176.127 176.094 0.230 0.000 1.238 73 V CA -0.831 61.550 62.300 0.135 0.000 1.008 73 V CB 1.541 33.523 31.823 0.266 0.000 1.064 73 V HN 0.405 nan 8.190 nan 0.000 0.434 74 H N 0.729 119.841 119.070 0.070 0.000 2.826 74 H HA -0.207 4.348 4.556 -0.002 0.000 0.306 74 H C 1.399 176.766 175.328 0.064 0.000 1.235 74 H CA 0.785 56.877 56.048 0.073 0.000 1.150 74 H CB -1.111 28.689 29.762 0.064 0.000 1.409 74 H HN 1.271 nan 8.280 nan 0.000 0.420 75 A N 0.765 123.662 122.820 0.129 0.000 1.855 75 A HA -0.100 4.219 4.320 -0.002 0.000 0.215 75 A C 1.560 179.224 177.584 0.134 0.000 1.191 75 A CA 1.544 53.648 52.037 0.112 0.000 0.613 75 A CB 0.011 19.055 19.000 0.075 0.000 0.829 75 A HN 0.218 nan 8.150 nan 0.000 0.442 76 K N 0.596 121.072 120.400 0.126 0.000 2.273 76 K HA 0.482 4.801 4.320 -0.002 0.000 0.287 76 K C 0.035 176.746 176.600 0.185 0.000 1.089 76 K CA 0.650 57.026 56.287 0.147 0.000 0.909 76 K CB 0.135 32.704 32.500 0.116 0.000 1.123 76 K HN 0.365 nan 8.250 nan 0.000 0.473 77 G N 1.393 110.329 108.800 0.226 0.000 2.921 77 G HA2 0.824 4.783 3.960 -0.002 0.000 0.291 77 G HA3 0.824 4.783 3.960 -0.002 0.000 0.291 77 G C -1.603 173.484 174.900 0.311 0.000 1.370 77 G CA -0.530 44.703 45.100 0.222 0.000 0.847 77 G HN 0.710 nan 8.290 nan 0.000 0.532 78 A N -1.605 121.353 122.820 0.231 0.000 2.520 78 A HA 0.927 5.246 4.320 -0.002 0.000 0.298 78 A C -0.236 177.439 177.584 0.153 0.000 1.051 78 A CA 0.096 52.330 52.037 0.327 0.000 0.690 78 A CB 1.736 20.976 19.000 0.400 0.000 1.281 78 A HN 1.991 nan 8.150 nan 0.000 0.402 79 G N -0.674 108.217 108.800 0.152 0.000 2.642 79 G HA2 0.954 4.913 3.960 -0.002 0.000 0.293 79 G HA3 0.954 4.913 3.960 -0.002 0.000 0.293 79 G C -0.670 174.233 174.900 0.005 0.000 1.341 79 G CA 0.018 45.089 45.100 -0.049 0.000 0.916 79 G HN 2.040 nan 8.290 nan 0.000 0.474 80 A N -0.522 122.179 122.820 -0.197 0.000 2.602 80 A HA 0.878 5.197 4.320 -0.002 0.000 0.290 80 A C -1.956 175.393 177.584 -0.391 0.000 1.114 80 A CA -0.693 51.304 52.037 -0.066 0.000 0.683 80 A CB 1.175 20.240 19.000 0.109 0.000 1.281 80 A HN 0.712 nan 8.150 nan 0.000 0.416 81 F N -0.548 119.409 119.950 0.012 0.000 2.577 81 F HA 0.854 5.380 4.527 -0.002 0.000 0.318 81 F C 0.923 176.709 175.800 -0.023 0.000 1.065 81 F CA 0.395 58.394 58.000 -0.002 0.000 0.929 81 F CB 2.563 41.563 39.000 0.000 0.000 1.237 81 F HN 1.109 nan 8.300 nan 0.000 0.468 82 G N 0.228 109.113 108.800 0.142 0.000 2.562 82 G HA2 0.478 4.437 3.960 -0.002 0.000 0.190 82 G HA3 0.478 4.437 3.960 -0.002 0.000 0.190 82 G C -2.174 172.785 174.900 0.098 0.000 1.196 82 G CA -0.407 44.706 45.100 0.021 0.000 0.986 82 G HN 0.730 nan 8.290 nan 0.000 0.512 83 Y N -1.375 118.959 120.300 0.056 0.000 2.615 83 Y HA 0.844 5.393 4.550 -0.002 0.000 0.341 83 Y C -1.749 174.230 175.900 0.132 0.000 1.089 83 Y CA -2.733 55.415 58.100 0.079 0.000 1.049 83 Y CB 1.697 40.188 38.460 0.051 0.000 1.296 83 Y HN 0.749 nan 8.280 nan 0.000 0.470 84 F N 1.907 122.040 119.950 0.304 0.000 2.493 84 F HA 0.632 5.158 4.527 -0.002 0.000 0.329 84 F C -0.884 175.116 175.800 0.334 0.000 1.126 84 F CA -0.818 57.334 58.000 0.254 0.000 0.937 84 F CB 1.691 40.812 39.000 0.202 0.000 1.146 84 F HN 0.797 nan 8.300 nan 0.000 0.442 85 E N 4.848 124.752 120.200 -0.493 0.000 2.212 85 E HA 0.563 4.912 4.350 -0.002 0.000 0.268 85 E C -1.597 174.559 176.600 -0.739 0.000 0.902 85 E CA -0.963 55.157 56.400 -0.466 0.000 0.779 85 E CB 2.041 31.699 29.700 -0.070 0.000 1.172 85 E HN 0.554 nan 8.360 nan 0.000 0.409 86 V N 3.661 123.297 119.914 -0.464 0.000 2.461 86 V HA 0.125 4.244 4.120 -0.002 0.000 0.275 86 V C 1.075 177.142 176.094 -0.045 0.000 1.047 86 V CA 0.470 62.654 62.300 -0.194 0.000 0.955 86 V CB 1.140 32.936 31.823 -0.045 0.000 0.988 86 V HN 0.973 nan 8.190 nan 0.000 0.471 87 T N 0.148 114.749 114.554 0.077 0.000 3.003 87 T HA 0.304 4.653 4.350 -0.002 0.000 0.261 87 T C 0.222 174.951 174.700 0.049 0.000 1.003 87 T CA 0.059 62.224 62.100 0.110 0.000 0.917 87 T CB 0.026 69.028 68.868 0.225 0.000 1.084 87 T HN 0.643 nan 8.240 nan 0.000 0.522 88 H N 0.441 119.533 119.070 0.038 0.000 2.961 88 H HA 0.582 5.137 4.556 -0.002 0.000 0.371 88 H C -1.628 173.738 175.328 0.064 0.000 1.190 88 H CA -1.012 55.064 56.048 0.047 0.000 1.138 88 H CB 1.557 31.342 29.762 0.038 0.000 1.816 88 H HN 0.031 nan 8.280 nan 0.000 0.551 89 D N 2.575 123.066 120.400 0.150 0.000 2.347 89 D HA 0.114 4.753 4.640 -0.002 0.000 0.235 89 D C 0.484 176.859 176.300 0.126 0.000 1.149 89 D CA -0.258 53.816 54.000 0.122 0.000 0.850 89 D CB 0.550 41.398 40.800 0.081 0.000 1.061 89 D HN 0.663 nan 8.370 nan 0.000 0.487 90 I N 1.185 121.822 120.570 0.110 0.000 3.856 90 I HA 0.136 4.305 4.170 -0.002 0.000 0.330 90 I C 1.488 177.659 176.117 0.090 0.000 1.546 90 I CA -0.468 60.909 61.300 0.127 0.000 1.132 90 I CB 0.168 38.190 38.000 0.036 0.000 1.157 90 I HN 0.151 nan 8.210 nan 0.000 0.440 91 T N -0.640 113.957 114.554 0.072 0.000 3.077 91 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 91 T C 1.753 176.445 174.700 -0.012 0.000 1.146 91 T CA 1.268 63.406 62.100 0.062 0.000 1.091 91 T CB -0.457 68.453 68.868 0.070 0.000 0.892 91 T HN 0.724 nan 8.240 nan 0.000 0.533 92 R N -1.069 119.367 120.500 -0.106 0.000 2.246 92 R HA 0.116 4.455 4.340 -0.002 0.000 0.199 92 R C 1.295 177.406 176.300 -0.315 0.000 0.984 92 R CA 0.457 56.408 56.100 -0.248 0.000 1.015 92 R CB -0.428 29.642 30.300 -0.383 0.000 0.930 92 R HN 0.446 nan 8.270 nan 0.000 0.475 93 Y N 0.700 120.981 120.300 -0.032 0.000 2.353 93 Y HA 0.252 4.801 4.550 -0.002 0.000 0.294 93 Y C 1.149 177.025 175.900 -0.040 0.000 1.135 93 Y CA 0.420 58.493 58.100 -0.044 0.000 1.176 93 Y CB 0.419 38.844 38.460 -0.059 0.000 1.124 93 Y HN 0.005 nan 8.280 nan 0.000 0.537 94 S N 0.185 115.967 115.700 0.136 0.000 2.542 94 S HA 0.337 4.806 4.470 -0.002 0.000 0.293 94 S C 0.104 174.785 174.600 0.136 0.000 1.089 94 S CA -0.866 57.407 58.200 0.122 0.000 0.961 94 S CB 1.142 64.446 63.200 0.173 0.000 1.062 94 S HN 0.372 nan 8.310 nan 0.000 0.483 95 K N 2.420 122.872 120.400 0.087 0.000 2.372 95 K HA 0.479 4.797 4.320 -0.002 0.000 0.200 95 K C 0.547 177.172 176.600 0.040 0.000 1.022 95 K CA -0.194 56.130 56.287 0.061 0.000 1.125 95 K CB 0.142 32.653 32.500 0.018 0.000 0.855 95 K HN 0.532 nan 8.250 nan 0.000 0.524 96 A N 2.310 125.159 122.820 0.048 0.000 2.584 96 A HA -0.026 4.293 4.320 -0.002 0.000 0.239 96 A C 0.689 178.168 177.584 -0.176 0.000 1.043 96 A CA 0.040 51.983 52.037 -0.157 0.000 0.756 96 A CB 0.206 18.962 19.000 -0.408 0.000 0.963 96 A HN 0.405 nan 8.150 nan 0.000 0.511 97 K N 2.070 122.357 120.400 -0.188 0.000 2.360 97 K HA -0.091 4.228 4.320 -0.002 0.000 0.201 97 K C 1.500 177.997 176.600 -0.171 0.000 1.046 97 K CA 1.132 57.346 56.287 -0.122 0.000 0.945 97 K CB -0.142 32.304 32.500 -0.089 0.000 0.750 97 K HN 0.567 nan 8.250 nan 0.000 0.464 98 V N 0.498 120.187 119.914 -0.375 0.000 3.041 98 V HA -0.117 4.002 4.120 -0.002 0.000 0.260 98 V C 0.730 176.671 176.094 -0.255 0.000 1.105 98 V CA 1.318 63.405 62.300 -0.355 0.000 1.125 98 V CB -0.236 31.258 31.823 -0.550 0.000 0.730 98 V HN 0.145 nan 8.190 nan 0.000 0.479 99 F N -0.303 119.671 119.950 0.041 0.000 2.678 99 F HA 0.310 4.836 4.527 -0.002 0.000 0.305 99 F C 1.867 177.682 175.800 0.026 0.000 1.090 99 F CA -0.022 58.023 58.000 0.074 0.000 1.272 99 F CB -0.544 38.498 39.000 0.070 0.000 1.060 99 F HN 0.195 nan 8.300 nan 0.000 0.576 100 E N 1.681 121.943 120.200 0.104 0.000 2.413 100 E HA -0.266 4.083 4.350 -0.002 0.000 0.206 100 E C -0.545 176.177 176.600 0.204 0.000 1.047 100 E CA 1.542 58.009 56.400 0.112 0.000 0.859 100 E CB -0.452 29.300 29.700 0.087 0.000 0.771 100 E HN 0.682 nan 8.360 nan 0.000 0.527 101 H N -3.477 115.653 119.070 0.101 0.000 2.877 101 H HA 0.132 4.687 4.556 -0.002 0.000 0.273 101 H C -0.776 174.584 175.328 0.053 0.000 1.195 101 H CA -0.648 55.439 56.048 0.066 0.000 1.726 101 H CB -0.783 29.000 29.762 0.036 0.000 2.015 101 H HN -0.108 nan 8.280 nan 0.000 0.493 102 I N 2.829 123.515 120.570 0.194 0.000 2.919 102 I HA 0.146 4.315 4.170 -0.002 0.000 0.303 102 I C 1.899 178.102 176.117 0.143 0.000 1.221 102 I CA 2.449 63.816 61.300 0.111 0.000 1.444 102 I CB -0.147 37.896 38.000 0.072 0.000 1.331 102 I HN 1.256 nan 8.210 nan 0.000 0.572 103 G N 5.191 114.002 108.800 0.018 0.000 2.284 103 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.247 103 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.247 103 G C 0.617 175.480 174.900 -0.061 0.000 1.012 103 G CA 0.366 45.468 45.100 0.004 0.000 0.618 103 G HN 0.667 nan 8.290 nan 0.000 0.521 104 K N 1.579 121.852 120.400 -0.211 0.000 2.472 104 K HA 0.287 4.606 4.320 -0.002 0.000 0.280 104 K C 0.391 176.877 176.600 -0.190 0.000 1.028 104 K CA 0.029 56.116 56.287 -0.334 0.000 1.045 104 K CB 0.173 32.167 32.500 -0.844 0.000 0.902 104 K HN 0.311 nan 8.250 nan 0.000 0.478 105 R N 3.077 123.513 120.500 -0.108 0.000 2.460 105 R HA 0.285 4.624 4.340 -0.002 0.000 0.303 105 R C -0.787 175.555 176.300 0.070 0.000 0.968 105 R CA -0.702 55.366 56.100 -0.054 0.000 0.889 105 R CB 2.055 32.258 30.300 -0.162 0.000 1.123 105 R HN 0.581 nan 8.270 nan 0.000 0.455 106 T N 4.385 119.070 114.554 0.217 0.000 2.841 106 T HA 0.341 4.690 4.350 -0.002 0.000 0.285 106 T C -2.560 172.322 174.700 0.303 0.000 0.991 106 T CA -1.750 60.513 62.100 0.272 0.000 0.966 106 T CB 2.109 71.208 68.868 0.386 0.000 0.962 106 T HN 0.250 nan 8.240 nan 0.000 0.438 107 P HA 0.359 nan 4.420 nan 0.000 0.269 107 P C -0.570 176.940 177.300 0.350 0.000 1.209 107 P CA -0.366 62.928 63.100 0.324 0.000 0.776 107 P CB 0.314 32.210 31.700 0.326 0.000 0.876 108 I N -1.598 119.102 120.570 0.217 0.000 2.994 108 I HA 0.900 5.069 4.170 -0.002 0.000 0.306 108 I C -1.508 174.623 176.117 0.023 0.000 1.195 108 I CA -1.591 59.662 61.300 -0.078 0.000 1.001 108 I CB 2.552 40.240 38.000 -0.521 0.000 1.244 108 I HN 0.265 nan 8.210 nan 0.000 0.437 109 A N 3.807 126.519 122.820 -0.180 0.000 2.386 109 A HA 0.889 5.208 4.320 -0.002 0.000 0.311 109 A C -1.117 176.239 177.584 -0.381 0.000 1.068 109 A CA -0.638 51.171 52.037 -0.380 0.000 0.743 109 A CB 1.867 20.688 19.000 -0.300 0.000 1.258 109 A HN 0.604 nan 8.150 nan 0.000 0.429 110 V N 1.539 121.170 119.914 -0.471 0.000 2.841 110 V HA 0.682 4.801 4.120 -0.002 0.000 0.310 110 V C -0.209 175.618 176.094 -0.446 0.000 1.090 110 V CA -0.671 61.385 62.300 -0.406 0.000 0.930 110 V CB 2.097 33.622 31.823 -0.497 0.000 1.014 110 V HN 0.949 nan 8.190 nan 0.000 0.425 111 R N 2.198 122.405 120.500 -0.488 0.000 2.514 111 R HA 0.623 4.962 4.340 -0.002 0.000 0.296 111 R C -1.816 174.123 176.300 -0.602 0.000 1.012 111 R CA -0.421 55.422 56.100 -0.429 0.000 0.897 111 R CB 1.479 31.695 30.300 -0.141 0.000 1.184 111 R HN 0.562 nan 8.270 nan 0.000 0.440 112 F N 1.187 120.921 119.950 -0.360 0.000 2.408 112 F HA 0.580 5.106 4.527 -0.002 0.000 0.325 112 F C 0.639 176.260 175.800 -0.299 0.000 1.082 112 F CA -0.001 57.690 58.000 -0.515 0.000 1.032 112 F CB 1.970 40.249 39.000 -1.201 0.000 1.259 112 F HN 0.586 nan 8.300 nan 0.000 0.503 113 S N -1.631 114.132 115.700 0.104 0.000 2.656 113 S HA 0.621 5.090 4.470 -0.002 0.000 0.265 113 S C -0.761 173.991 174.600 0.253 0.000 1.132 113 S CA -0.857 57.465 58.200 0.203 0.000 0.819 113 S CB 1.257 64.599 63.200 0.237 0.000 1.119 113 S HN 0.742 nan 8.310 nan 0.000 0.476 114 T N -1.918 112.750 114.554 0.190 0.000 2.876 114 T HA 0.791 5.140 4.350 -0.002 0.000 0.277 114 T C 0.677 175.344 174.700 -0.056 0.000 0.997 114 T CA -0.220 61.944 62.100 0.108 0.000 0.966 114 T CB 0.718 69.638 68.868 0.087 0.000 1.312 114 T HN 0.620 nan 8.240 nan 0.000 0.598 115 V N -0.184 119.644 119.914 -0.143 0.000 2.870 115 V HA 0.329 4.448 4.120 -0.002 0.000 0.232 115 V C 2.841 178.825 176.094 -0.183 0.000 1.161 115 V CA 0.812 62.900 62.300 -0.354 0.000 1.204 115 V CB -0.997 30.673 31.823 -0.255 0.000 1.003 115 V HN 1.019 nan 8.190 nan 0.000 0.499 116 A N 0.661 123.402 122.820 -0.133 0.000 1.898 116 A HA 0.258 4.577 4.320 -0.002 0.000 0.214 116 A C 1.655 179.182 177.584 -0.096 0.000 1.183 116 A CA 1.131 53.084 52.037 -0.140 0.000 0.622 116 A CB -1.132 17.759 19.000 -0.180 0.000 0.824 116 A HN 0.588 nan 8.150 nan 0.000 0.444 117 G N 0.019 108.782 108.800 -0.062 0.000 2.484 117 G HA2 0.352 4.311 3.960 -0.002 0.000 0.235 117 G HA3 0.352 4.311 3.960 -0.002 0.000 0.235 117 G C -0.019 174.873 174.900 -0.013 0.000 1.282 117 G CA -0.067 45.011 45.100 -0.037 0.000 0.857 117 G HN 0.521 nan 8.290 nan 0.000 0.571 118 E N 0.154 120.348 120.200 -0.010 0.000 3.218 118 E HA 0.272 4.621 4.350 -0.002 0.000 0.265 118 E C 1.897 178.520 176.600 0.039 0.000 1.393 118 E CA -0.151 56.258 56.400 0.015 0.000 1.160 118 E CB 0.584 30.283 29.700 -0.001 0.000 1.272 118 E HN 0.320 nan 8.360 nan 0.000 0.720 119 S N -0.813 114.919 115.700 0.053 0.000 2.419 119 S HA -0.110 4.359 4.470 -0.002 0.000 0.233 119 S C 1.611 176.243 174.600 0.053 0.000 1.016 119 S CA 1.137 59.377 58.200 0.067 0.000 0.974 119 S CB -0.296 62.950 63.200 0.077 0.000 0.786 119 S HN 0.641 nan 8.310 nan 0.000 0.492 120 G N 1.328 110.152 108.800 0.040 0.000 2.623 120 G HA2 0.042 4.001 3.960 -0.002 0.000 0.214 120 G HA3 0.042 4.001 3.960 -0.002 0.000 0.214 120 G C 0.607 175.525 174.900 0.030 0.000 1.138 120 G CA 0.366 45.485 45.100 0.033 0.000 0.794 120 G HN 0.593 nan 8.290 nan 0.000 0.535 121 S N 0.330 116.047 115.700 0.028 0.000 2.559 121 S HA 0.436 4.905 4.470 -0.002 0.000 0.282 121 S C 0.486 175.109 174.600 0.039 0.000 1.336 121 S CA -0.038 58.177 58.200 0.024 0.000 1.037 121 S CB 1.080 64.290 63.200 0.016 0.000 0.853 121 S HN 0.774 nan 8.310 nan 0.000 0.523 122 A N 1.904 124.745 122.820 0.034 0.000 2.388 122 A HA 0.380 4.699 4.320 -0.002 0.000 0.257 122 A C 0.698 178.315 177.584 0.055 0.000 1.095 122 A CA -0.524 51.538 52.037 0.042 0.000 0.791 122 A CB -0.029 18.989 19.000 0.030 0.000 1.029 122 A HN 0.909 nan 8.150 nan 0.000 0.489 123 D N 0.458 120.905 120.400 0.078 0.000 2.117 123 D HA -0.059 4.580 4.640 -0.002 0.000 0.198 123 D C 1.353 177.697 176.300 0.074 0.000 0.982 123 D CA 2.210 56.275 54.000 0.108 0.000 0.828 123 D CB -0.130 40.760 40.800 0.151 0.000 0.967 123 D HN 0.658 nan 8.370 nan 0.000 0.464 124 T N -0.147 114.417 114.554 0.017 0.000 3.945 124 T HA 0.413 4.762 4.350 -0.002 0.000 0.306 124 T C 0.080 174.764 174.700 -0.026 0.000 1.475 124 T CA -0.648 61.426 62.100 -0.043 0.000 1.177 124 T CB -0.748 68.008 68.868 -0.185 0.000 1.272 124 T HN -0.040 nan 8.240 nan 0.000 0.930 125 V N -0.147 119.770 119.914 0.006 0.000 3.040 125 V HA 0.691 4.810 4.120 -0.002 0.000 0.312 125 V C 0.057 176.158 176.094 0.012 0.000 1.115 125 V CA -1.963 60.339 62.300 0.003 0.000 0.998 125 V CB 1.772 33.596 31.823 0.001 0.000 1.042 125 V HN 0.704 nan 8.190 nan 0.000 0.433 126 R N 1.627 122.125 120.500 -0.004 0.000 2.489 126 R HA 0.489 4.828 4.340 -0.002 0.000 0.287 126 R C -0.910 175.392 176.300 0.003 0.000 1.053 126 R CA 0.737 56.827 56.100 -0.017 0.000 1.036 126 R CB 0.024 30.278 30.300 -0.076 0.000 0.966 126 R HN 1.023 nan 8.270 nan 0.000 0.432 127 D N 3.492 123.924 120.400 0.054 0.000 2.954 127 D HA 0.174 4.813 4.640 -0.002 0.000 0.260 127 D C -2.827 173.583 176.300 0.182 0.000 1.072 127 D CA -0.878 53.187 54.000 0.108 0.000 0.735 127 D CB 1.411 42.253 40.800 0.070 0.000 1.934 127 D HN 0.265 nan 8.370 nan 0.000 0.458 128 P HA 0.333 nan 4.420 nan 0.000 0.274 128 P C -0.666 176.787 177.300 0.255 0.000 1.264 128 P CA -0.353 62.921 63.100 0.291 0.000 0.795 128 P CB 0.487 32.417 31.700 0.384 0.000 1.064 129 R N -0.280 120.390 120.500 0.284 0.000 2.628 129 R HA 0.550 4.889 4.340 -0.002 0.000 0.288 129 R C 0.016 176.515 176.300 0.332 0.000 0.980 129 R CA -0.642 55.633 56.100 0.292 0.000 0.891 129 R CB 1.950 32.416 30.300 0.276 0.000 1.188 129 R HN 0.633 nan 8.270 nan 0.000 0.450 130 G N 1.217 110.236 108.800 0.364 0.000 2.420 130 G HA2 0.452 4.411 3.960 -0.002 0.000 0.284 130 G HA3 0.452 4.411 3.960 -0.002 0.000 0.284 130 G C -1.076 173.916 174.900 0.154 0.000 1.177 130 G CA -0.002 45.236 45.100 0.229 0.000 0.841 130 G HN 0.363 nan 8.290 nan 0.000 0.527 131 F N 2.076 121.940 119.950 -0.142 0.000 3.050 131 F HA 0.578 5.104 4.527 -0.001 0.000 0.382 131 F C 0.095 175.646 175.800 -0.416 0.000 1.246 131 F CA -1.882 55.969 58.000 -0.249 0.000 1.217 131 F CB 0.738 39.699 39.000 -0.065 0.000 1.795 131 F HN 0.638 nan 8.300 nan 0.000 0.622 132 A N 3.866 126.434 122.820 -0.421 0.000 2.276 132 A HA 0.722 5.041 4.320 -0.002 0.000 0.300 132 A C -1.055 176.081 177.584 -0.748 0.000 1.235 132 A CA -0.387 51.094 52.037 -0.926 0.000 0.867 132 A CB 0.587 18.375 19.000 -2.020 0.000 1.137 132 A HN 0.306 nan 8.150 nan 0.000 0.527 133 V N 3.212 122.780 119.914 -0.576 0.000 2.448 133 V HA 0.434 4.553 4.120 -0.002 0.000 0.295 133 V C 0.102 175.979 176.094 -0.361 0.000 1.025 133 V CA -0.728 61.249 62.300 -0.537 0.000 0.859 133 V CB 1.470 32.715 31.823 -0.963 0.000 0.988 133 V HN 0.901 nan 8.190 nan 0.000 0.431 134 K N 4.289 124.478 120.400 -0.351 0.000 2.307 134 K HA 0.587 4.906 4.320 -0.002 0.000 0.263 134 K C -1.709 174.460 176.600 -0.718 0.000 0.973 134 K CA -0.485 55.495 56.287 -0.511 0.000 0.846 134 K CB 0.871 32.912 32.500 -0.765 0.000 1.100 134 K HN 0.468 nan 8.250 nan 0.000 0.438 135 F N 4.050 123.613 119.950 -0.644 0.000 2.404 135 F HA 0.277 4.803 4.527 -0.002 0.000 0.354 135 F C -0.490 175.060 175.800 -0.417 0.000 1.122 135 F CA -0.703 57.043 58.000 -0.423 0.000 1.080 135 F CB 0.789 39.631 39.000 -0.264 0.000 1.131 135 F HN 0.404 nan 8.300 nan 0.000 0.471 136 Y N 1.630 121.924 120.300 -0.011 0.000 2.714 136 Y HA 0.275 4.824 4.550 -0.002 0.000 0.333 136 Y C 0.996 176.820 175.900 -0.126 0.000 1.220 136 Y CA -0.904 57.094 58.100 -0.170 0.000 1.513 136 Y CB -0.370 37.830 38.460 -0.434 0.000 1.435 136 Y HN 0.548 nan 8.280 nan 0.000 0.489 137 T N -2.896 111.674 114.554 0.026 0.000 2.902 137 T HA 0.226 4.575 4.350 -0.002 0.000 0.280 137 T C 1.074 175.749 174.700 -0.042 0.000 0.992 137 T CA -0.721 61.381 62.100 0.003 0.000 1.015 137 T CB 1.335 70.185 68.868 -0.029 0.000 1.044 137 T HN 0.532 nan 8.240 nan 0.000 0.520 138 E N 0.161 120.337 120.200 -0.040 0.000 2.130 138 E HA -0.136 4.213 4.350 -0.002 0.000 0.196 138 E C 1.040 177.611 176.600 -0.048 0.000 0.998 138 E CA 1.354 57.730 56.400 -0.040 0.000 0.806 138 E CB -0.023 29.662 29.700 -0.026 0.000 0.738 138 E HN 0.597 nan 8.360 nan 0.000 0.459 139 D N -0.109 120.254 120.400 -0.061 0.000 2.352 139 D HA 0.164 4.802 4.640 -0.002 0.000 0.236 139 D C 0.396 176.658 176.300 -0.062 0.000 1.148 139 D CA 0.747 54.709 54.000 -0.063 0.000 0.844 139 D CB 0.128 40.878 40.800 -0.084 0.000 0.933 139 D HN 0.226 nan 8.370 nan 0.000 0.507 140 G N 0.615 109.380 108.800 -0.059 0.000 2.566 140 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.599 140 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.599 140 G C -0.401 174.464 174.900 -0.057 0.000 1.292 140 G CA -0.999 44.066 45.100 -0.058 0.000 0.922 140 G HN 0.135 nan 8.290 nan 0.000 0.514 141 N N -0.657 118.002 118.700 -0.068 0.000 2.513 141 N HA 0.525 5.264 4.740 -0.002 0.000 0.274 141 N C -0.713 174.796 175.510 -0.003 0.000 1.189 141 N CA 0.063 53.056 53.050 -0.096 0.000 0.975 141 N CB 1.146 39.522 38.487 -0.186 0.000 1.157 141 N HN 0.729 nan 8.380 nan 0.000 0.465 142 W N 2.538 123.703 121.300 -0.225 0.000 2.521 142 W HA 0.336 4.995 4.660 -0.001 0.000 0.310 142 W C -1.520 174.897 176.519 -0.170 0.000 1.000 142 W CA -0.869 56.324 57.345 -0.254 0.000 1.353 142 W CB 0.401 29.607 29.460 -0.424 0.000 1.276 142 W HN 0.299 nan 8.180 nan 0.000 0.417 143 D N 5.487 125.749 120.400 -0.229 0.000 2.280 143 D HA 0.198 4.837 4.640 -0.002 0.000 0.243 143 D C -0.795 175.209 176.300 -0.494 0.000 1.129 143 D CA -0.236 53.590 54.000 -0.291 0.000 0.848 143 D CB 1.976 42.739 40.800 -0.062 0.000 1.107 143 D HN 0.395 nan 8.370 nan 0.000 0.471 144 L N 3.976 124.793 121.223 -0.677 0.000 2.297 144 L HA 0.207 4.545 4.340 -0.002 0.000 0.277 144 L C -0.699 175.900 176.870 -0.452 0.000 1.040 144 L CA -0.653 53.776 54.840 -0.685 0.000 0.867 144 L CB 1.163 42.600 42.059 -1.037 0.000 1.244 144 L HN 0.095 nan 8.230 nan 0.000 0.433 145 V N 5.221 124.947 119.914 -0.312 0.000 2.096 145 V HA 0.504 4.623 4.120 -0.002 0.000 0.259 145 V C 1.121 177.107 176.094 -0.179 0.000 1.420 145 V CA -0.058 62.055 62.300 -0.312 0.000 1.336 145 V CB -0.604 31.031 31.823 -0.313 0.000 1.394 145 V HN 0.790 nan 8.190 nan 0.000 0.494 146 G N 2.087 110.802 108.800 -0.141 0.000 2.488 146 G HA2 0.535 4.494 3.960 -0.002 0.000 0.318 146 G HA3 0.535 4.494 3.960 -0.002 0.000 0.318 146 G C -0.433 174.480 174.900 0.022 0.000 1.188 146 G CA -0.537 44.551 45.100 -0.020 0.000 0.944 146 G HN 0.452 nan 8.290 nan 0.000 0.495 147 N N -1.545 117.196 118.700 0.069 0.000 2.813 147 N HA 0.169 4.908 4.740 -0.002 0.000 0.320 147 N C 0.987 176.630 175.510 0.222 0.000 1.315 147 N CA -0.572 52.573 53.050 0.159 0.000 0.871 147 N CB 1.076 39.649 38.487 0.142 0.000 1.241 147 N HN 0.700 nan 8.380 nan 0.000 0.602 148 N N -1.847 117.013 118.700 0.265 0.000 2.322 148 N HA -0.018 4.721 4.740 -0.002 0.000 0.194 148 N C -0.285 175.439 175.510 0.356 0.000 1.126 148 N CA -0.055 53.208 53.050 0.355 0.000 0.845 148 N CB 0.520 39.217 38.487 0.350 0.000 0.976 148 N HN 0.281 nan 8.380 nan 0.000 0.475 149 T N 0.176 114.735 114.554 0.009 0.000 2.893 149 T HA 0.363 4.712 4.350 -0.002 0.000 0.291 149 T C -2.289 171.971 174.700 -0.733 0.000 1.028 149 T CA -2.191 59.517 62.100 -0.654 0.000 0.995 149 T CB 2.039 70.309 68.868 -0.996 0.000 1.051 149 T HN -0.124 nan 8.240 nan 0.000 0.470 150 P HA 0.228 nan 4.420 nan 0.000 0.245 150 P C 0.443 177.384 177.300 -0.597 0.000 1.206 150 P CA 0.161 62.732 63.100 -0.882 0.000 0.781 150 P CB -0.139 30.964 31.700 -0.994 0.000 0.994 151 I N -6.149 114.034 120.570 -0.645 0.000 3.445 151 I HA 0.695 4.864 4.170 -0.002 0.000 0.303 151 I C -0.895 175.010 176.117 -0.353 0.000 1.129 151 I CA -1.474 59.528 61.300 -0.498 0.000 0.989 151 I CB 1.552 39.170 38.000 -0.637 0.000 1.314 151 I HN -0.310 nan 8.210 nan 0.000 0.488 152 F N -0.490 119.169 119.950 -0.485 0.000 2.824 152 F HA 0.547 5.073 4.527 -0.002 0.000 0.330 152 F C -0.137 175.382 175.800 -0.469 0.000 1.175 152 F CA -1.257 56.470 58.000 -0.455 0.000 0.974 152 F CB 1.558 40.450 39.000 -0.180 0.000 1.430 152 F HN 0.409 nan 8.300 nan 0.000 0.507 153 F N 1.568 120.834 119.950 -1.140 0.000 2.234 153 F HA 0.152 4.678 4.527 -0.002 0.000 0.296 153 F C 0.835 176.388 175.800 -0.413 0.000 1.089 153 F CA 0.974 58.494 58.000 -0.800 0.000 1.343 153 F CB -0.250 38.059 39.000 -1.151 0.000 1.040 153 F HN 0.169 nan 8.300 nan 0.000 0.498 154 I N -1.717 118.815 120.570 -0.063 0.000 3.264 154 I HA 0.522 4.691 4.170 -0.002 0.000 0.309 154 I C 0.728 176.957 176.117 0.188 0.000 1.099 154 I CA -1.096 60.269 61.300 0.109 0.000 0.989 154 I CB 2.090 40.211 38.000 0.202 0.000 1.250 154 I HN -0.016 nan 8.210 nan 0.000 0.478 155 R N -0.115 120.486 120.500 0.168 0.000 2.549 155 R HA 0.384 4.723 4.340 -0.002 0.000 0.361 155 R C -0.990 175.408 176.300 0.163 0.000 0.969 155 R CA -0.297 55.899 56.100 0.160 0.000 1.158 155 R CB 0.455 30.821 30.300 0.110 0.000 1.456 155 R HN 0.698 nan 8.270 nan 0.000 0.540 156 D N 0.522 121.032 120.400 0.184 0.000 2.686 156 D HA 0.301 4.940 4.640 -0.002 0.000 0.249 156 D C 0.696 177.118 176.300 0.204 0.000 1.260 156 D CA -0.197 53.901 54.000 0.164 0.000 0.910 156 D CB 2.198 43.079 40.800 0.135 0.000 1.323 156 D HN 0.092 nan 8.370 nan 0.000 0.561 157 A N 3.935 126.865 122.820 0.183 0.000 2.009 157 A HA -0.209 4.110 4.320 -0.002 0.000 0.222 157 A C 2.152 179.865 177.584 0.216 0.000 1.175 157 A CA 1.324 53.481 52.037 0.200 0.000 0.651 157 A CB -0.493 18.575 19.000 0.112 0.000 0.815 157 A HN 0.721 nan 8.150 nan 0.000 0.459 158 L N -1.626 119.694 121.223 0.163 0.000 2.353 158 L HA -0.140 4.199 4.340 -0.002 0.000 0.220 158 L C 2.135 179.109 176.870 0.172 0.000 1.133 158 L CA 0.708 55.632 54.840 0.140 0.000 0.798 158 L CB -0.288 41.831 42.059 0.100 0.000 0.922 158 L HN 0.346 nan 8.230 nan 0.000 0.445 159 L N -2.379 118.983 121.223 0.232 0.000 2.477 159 L HA -0.038 4.300 4.340 -0.002 0.000 0.220 159 L C 2.038 179.077 176.870 0.281 0.000 1.106 159 L CA 0.427 55.434 54.840 0.277 0.000 0.851 159 L CB -0.241 42.017 42.059 0.331 0.000 0.994 159 L HN 0.088 nan 8.230 nan 0.000 0.462 160 F N 1.895 121.956 119.950 0.186 0.000 2.069 160 F HA -0.158 4.368 4.527 -0.002 0.000 0.298 160 F C -0.510 175.319 175.800 0.048 0.000 1.113 160 F CA 1.660 59.787 58.000 0.213 0.000 1.214 160 F CB -1.084 38.045 39.000 0.214 0.000 0.978 160 F HN 0.087 nan 8.300 nan 0.000 0.474 161 P HA -0.165 nan 4.420 nan 0.000 0.216 161 P C 1.793 178.773 177.300 -0.534 0.000 1.153 161 P CA 2.330 65.354 63.100 -0.126 0.000 0.858 161 P CB -0.109 31.517 31.700 -0.124 0.000 0.789 162 S N -0.982 114.523 115.700 -0.326 0.000 2.348 162 S HA -0.183 4.286 4.470 -0.002 0.000 0.221 162 S C 1.626 175.835 174.600 -0.650 0.000 1.033 162 S CA 1.155 59.143 58.200 -0.353 0.000 1.010 162 S CB -1.356 61.798 63.200 -0.077 0.000 0.891 162 S HN 0.108 nan 8.310 nan 0.000 0.442 163 F N 3.388 122.754 119.950 -0.973 0.000 2.027 163 F HA -0.229 4.297 4.527 -0.001 0.000 0.297 163 F C 1.897 177.136 175.800 -0.934 0.000 1.129 163 F CA 1.373 58.541 58.000 -1.387 0.000 1.195 163 F CB -0.718 37.786 39.000 -0.827 0.000 0.960 163 F HN 0.068 nan 8.300 nan 0.000 0.485 164 I N 0.544 120.496 120.570 -1.030 0.000 2.118 164 I HA -0.370 3.799 4.170 -0.002 0.000 0.241 164 I C 2.593 178.381 176.117 -0.550 0.000 1.070 164 I CA 2.108 62.889 61.300 -0.866 0.000 1.327 164 I CB -2.023 35.682 38.000 -0.492 0.000 1.034 164 I HN 0.386 nan 8.210 nan 0.000 0.405 165 H N 0.765 119.546 119.070 -0.482 0.000 2.357 165 H HA -0.194 4.361 4.556 -0.002 0.000 0.296 165 H C 2.550 177.621 175.328 -0.428 0.000 1.108 165 H CA 1.786 57.620 56.048 -0.356 0.000 1.273 165 H CB 0.084 29.696 29.762 -0.251 0.000 1.367 165 H HN 0.454 nan 8.280 nan 0.000 0.498 166 S N 0.473 115.897 115.700 -0.460 0.000 2.383 166 S HA -0.142 4.327 4.470 -0.002 0.000 0.227 166 S C 1.857 176.107 174.600 -0.585 0.000 1.026 166 S CA 0.792 58.687 58.200 -0.509 0.000 0.981 166 S CB 0.039 62.852 63.200 -0.645 0.000 0.818 166 S HN 0.337 nan 8.310 nan 0.000 0.472 167 Q N 1.114 120.438 119.800 -0.793 0.000 2.515 167 Q HA 0.249 4.588 4.340 -0.002 0.000 0.212 167 Q C 0.589 176.318 176.000 -0.452 0.000 0.970 167 Q CA 0.613 55.977 55.803 -0.732 0.000 0.941 167 Q CB 0.070 28.200 28.738 -1.014 0.000 0.998 167 Q HN 0.687 nan 8.270 nan 0.000 0.518 168 K N -0.290 119.892 120.400 -0.364 0.000 1.950 168 K HA 0.432 4.751 4.320 -0.002 0.000 0.259 168 K C 0.119 176.582 176.600 -0.227 0.000 1.013 168 K CA -0.893 55.237 56.287 -0.261 0.000 1.147 168 K CB 0.803 33.173 32.500 -0.217 0.000 2.115 168 K HN -0.141 nan 8.250 nan 0.000 0.877 169 R N 1.658 122.028 120.500 -0.217 0.000 2.528 169 R HA 0.135 4.474 4.340 -0.002 0.000 0.271 169 R C 0.166 176.378 176.300 -0.147 0.000 1.056 169 R CA -0.622 55.350 56.100 -0.214 0.000 1.117 169 R CB 0.315 30.404 30.300 -0.352 0.000 1.085 169 R HN 0.459 nan 8.270 nan 0.000 0.530 170 N N 2.636 121.274 118.700 -0.105 0.000 2.497 170 N HA 0.017 4.756 4.740 -0.002 0.000 0.268 170 N C -1.698 173.791 175.510 -0.035 0.000 1.171 170 N CA -1.417 51.593 53.050 -0.067 0.000 0.948 170 N CB 1.069 39.532 38.487 -0.040 0.000 1.069 170 N HN 0.296 nan 8.380 nan 0.000 0.460 171 P HA -0.192 nan 4.420 nan 0.000 0.219 171 P C 0.745 178.035 177.300 -0.017 0.000 1.144 171 P CA 1.485 64.556 63.100 -0.048 0.000 0.806 171 P CB 0.460 32.118 31.700 -0.070 0.000 0.771 172 Q N -0.515 119.282 119.800 -0.006 0.000 2.514 172 Q HA -0.027 4.312 4.340 -0.002 0.000 0.208 172 Q C 2.134 178.147 176.000 0.021 0.000 0.938 172 Q CA 1.260 57.064 55.803 0.001 0.000 0.892 172 Q CB -0.274 28.462 28.738 -0.003 0.000 1.050 172 Q HN 0.172 nan 8.270 nan 0.000 0.595 173 T N -2.739 111.831 114.554 0.027 0.000 2.985 173 T HA -0.094 4.255 4.350 -0.002 0.000 0.266 173 T C 0.487 175.253 174.700 0.110 0.000 1.076 173 T CA 1.284 63.409 62.100 0.042 0.000 1.135 173 T CB -0.219 68.661 68.868 0.020 0.000 0.890 173 T HN 0.658 nan 8.240 nan 0.000 0.480 174 H N -0.260 118.783 119.070 -0.044 0.000 3.049 174 H HA -0.097 4.457 4.556 -0.002 0.000 0.250 174 H C -0.559 174.741 175.328 -0.047 0.000 1.219 174 H CA 0.506 56.525 56.048 -0.049 0.000 1.117 174 H CB -2.255 27.483 29.762 -0.041 0.000 1.251 174 H HN 0.560 nan 8.280 nan 0.000 0.338 175 L N -0.007 121.168 121.223 -0.079 0.000 2.335 175 L HA 0.461 4.800 4.340 -0.002 0.000 0.268 175 L C 0.626 177.422 176.870 -0.123 0.000 1.016 175 L CA -1.330 53.447 54.840 -0.104 0.000 0.805 175 L CB 0.749 42.782 42.059 -0.044 0.000 1.311 175 L HN -0.093 nan 8.230 nan 0.000 0.456 176 K N 1.313 121.648 120.400 -0.108 0.000 2.297 176 K HA 0.181 4.500 4.320 -0.002 0.000 0.286 176 K C -0.991 175.577 176.600 -0.053 0.000 1.053 176 K CA -0.209 56.016 56.287 -0.104 0.000 0.940 176 K CB 0.848 33.287 32.500 -0.101 0.000 1.019 176 K HN 0.403 nan 8.250 nan 0.000 0.475 177 D N 4.535 124.900 120.400 -0.058 0.000 2.454 177 D HA 0.196 4.835 4.640 -0.002 0.000 0.225 177 D C -1.829 174.480 176.300 0.016 0.000 1.081 177 D CA -2.168 51.820 54.000 -0.020 0.000 0.864 177 D CB 1.584 42.358 40.800 -0.044 0.000 1.040 177 D HN 0.063 nan 8.370 nan 0.000 0.517 178 P HA -0.089 nan 4.420 nan 0.000 0.216 178 P C 0.796 178.181 177.300 0.141 0.000 1.150 178 P CA 0.695 63.935 63.100 0.234 0.000 0.837 178 P CB 0.602 32.507 31.700 0.343 0.000 0.786 179 D N -1.010 119.434 120.400 0.073 0.000 2.103 179 D HA -0.181 4.458 4.640 -0.002 0.000 0.190 179 D C 1.981 178.286 176.300 0.008 0.000 0.997 179 D CA 1.353 55.371 54.000 0.030 0.000 0.833 179 D CB -0.777 40.032 40.800 0.015 0.000 0.961 179 D HN 0.118 nan 8.370 nan 0.000 0.447 180 M N -0.025 119.556 119.600 -0.031 0.000 2.110 180 M HA -0.212 4.267 4.480 -0.002 0.000 0.257 180 M C 2.343 178.537 176.300 -0.175 0.000 1.071 180 M CA 1.224 56.474 55.300 -0.084 0.000 1.096 180 M CB -0.460 32.065 32.600 -0.125 0.000 1.300 180 M HN -0.058 nan 8.290 nan 0.000 0.411 181 V N -0.934 118.800 119.914 -0.299 0.000 2.231 181 V HA -0.300 3.819 4.120 -0.002 0.000 0.250 181 V C 1.794 177.481 176.094 -0.678 0.000 1.058 181 V CA 2.358 64.263 62.300 -0.659 0.000 1.022 181 V CB -0.983 30.382 31.823 -0.764 0.000 0.640 181 V HN 0.586 nan 8.190 nan 0.000 0.445 182 W N -0.211 120.976 121.300 -0.187 0.000 2.518 182 W HA 0.020 4.679 4.660 -0.002 0.000 0.273 182 W C 2.263 178.771 176.519 -0.019 0.000 1.247 182 W CA 0.792 58.121 57.345 -0.027 0.000 1.288 182 W CB -0.405 29.021 29.460 -0.056 0.000 1.107 182 W HN 0.274 nan 8.180 nan 0.000 0.586 183 D N 0.066 120.537 120.400 0.117 0.000 2.117 183 D HA -0.254 4.385 4.640 -0.002 0.000 0.197 183 D C 1.845 178.207 176.300 0.102 0.000 0.987 183 D CA 1.283 55.335 54.000 0.086 0.000 0.829 183 D CB -0.413 40.434 40.800 0.079 0.000 0.961 183 D HN 0.081 nan 8.370 nan 0.000 0.460 184 F N -0.174 119.738 119.950 -0.064 0.000 2.084 184 F HA -0.105 4.421 4.527 -0.002 0.000 0.296 184 F C 1.947 177.781 175.800 0.057 0.000 1.111 184 F CA 1.409 59.372 58.000 -0.063 0.000 1.224 184 F CB -0.470 38.409 39.000 -0.201 0.000 0.991 184 F HN 0.022 nan 8.300 nan 0.000 0.471 185 W N 1.261 122.544 121.300 -0.028 0.000 2.335 185 W HA -0.193 4.466 4.660 -0.002 0.000 0.311 185 W C 3.127 179.556 176.519 -0.150 0.000 1.213 185 W CA 2.124 59.394 57.345 -0.126 0.000 1.274 185 W CB -1.755 27.671 29.460 -0.056 0.000 1.148 185 W HN 0.274 nan 8.180 nan 0.000 0.498 186 S N 0.286 116.101 115.700 0.192 0.000 2.387 186 S HA -0.231 4.238 4.470 -0.002 0.000 0.230 186 S C 1.908 176.487 174.600 -0.035 0.000 1.035 186 S CA 1.746 59.977 58.200 0.051 0.000 1.014 186 S CB -1.073 62.167 63.200 0.067 0.000 0.836 186 S HN 0.294 nan 8.310 nan 0.000 0.466 187 L N -0.259 120.928 121.223 -0.061 0.000 2.341 187 L HA 0.206 4.545 4.340 -0.002 0.000 0.214 187 L C 1.057 177.828 176.870 -0.164 0.000 1.115 187 L CA 0.367 55.149 54.840 -0.096 0.000 0.820 187 L CB -0.158 41.851 42.059 -0.082 0.000 0.944 187 L HN 0.094 nan 8.230 nan 0.000 0.452 188 R N 0.166 120.515 120.500 -0.251 0.000 3.050 188 R HA 0.238 4.577 4.340 -0.002 0.000 0.275 188 R C -1.934 174.274 176.300 -0.153 0.000 1.373 188 R CA -2.299 53.650 56.100 -0.252 0.000 1.612 188 R CB 0.009 30.018 30.300 -0.485 0.000 1.218 188 R HN -0.060 nan 8.270 nan 0.000 0.621 189 P HA -0.178 nan 4.420 nan 0.000 0.227 189 P C 1.061 178.301 177.300 -0.100 0.000 1.145 189 P CA 0.936 63.962 63.100 -0.124 0.000 0.769 189 P CB 0.320 31.955 31.700 -0.109 0.000 0.769 190 E N -0.032 120.121 120.200 -0.078 0.000 2.338 190 E HA -0.122 4.227 4.350 -0.002 0.000 0.197 190 E C 1.416 177.974 176.600 -0.069 0.000 1.007 190 E CA 1.463 57.830 56.400 -0.055 0.000 0.849 190 E CB -0.848 28.836 29.700 -0.027 0.000 0.774 190 E HN 0.350 nan 8.360 nan 0.000 0.506 191 S N 1.373 117.021 115.700 -0.088 0.000 2.436 191 S HA -0.041 4.428 4.470 -0.002 0.000 0.228 191 S C 2.227 176.735 174.600 -0.153 0.000 1.014 191 S CA 0.446 58.578 58.200 -0.114 0.000 0.950 191 S CB -0.775 62.377 63.200 -0.080 0.000 0.784 191 S HN 0.200 nan 8.310 nan 0.000 0.504 192 L N 1.361 122.506 121.223 -0.130 0.000 2.095 192 L HA -0.364 3.975 4.340 -0.002 0.000 0.229 192 L C 2.774 179.676 176.870 0.053 0.000 1.097 192 L CA 2.506 57.311 54.840 -0.059 0.000 0.813 192 L CB -1.227 40.799 42.059 -0.055 0.000 0.907 192 L HN 0.520 nan 8.230 nan 0.000 0.445 193 H N -1.053 117.948 119.070 -0.115 0.000 2.251 193 H HA -0.243 4.312 4.556 -0.002 0.000 0.294 193 H C 2.507 177.677 175.328 -0.263 0.000 1.078 193 H CA 1.709 57.658 56.048 -0.165 0.000 1.246 193 H CB 0.174 29.806 29.762 -0.215 0.000 1.358 193 H HN 0.304 nan 8.280 nan 0.000 0.488 194 Q N 0.412 119.998 119.800 -0.358 0.000 2.119 194 Q HA -0.099 4.240 4.340 -0.002 0.000 0.201 194 Q C 2.576 178.371 176.000 -0.343 0.000 0.972 194 Q CA 0.990 56.424 55.803 -0.616 0.000 0.847 194 Q CB -0.164 27.877 28.738 -1.162 0.000 0.903 194 Q HN 0.377 nan 8.270 nan 0.000 0.433 195 V N 0.674 120.464 119.914 -0.206 0.000 2.568 195 V HA -0.254 3.865 4.120 -0.002 0.000 0.253 195 V C 2.188 178.460 176.094 0.297 0.000 1.072 195 V CA 1.884 64.154 62.300 -0.050 0.000 1.084 195 V CB -0.365 31.248 31.823 -0.350 0.000 0.676 195 V HN 0.267 nan 8.190 nan 0.000 0.469 196 S N -0.743 115.123 115.700 0.277 0.000 2.371 196 S HA -0.056 4.413 4.470 -0.002 0.000 0.221 196 S C 1.700 176.566 174.600 0.442 0.000 1.036 196 S CA 1.112 59.601 58.200 0.481 0.000 0.965 196 S CB -0.374 63.182 63.200 0.593 0.000 0.845 196 S HN 0.579 nan 8.310 nan 0.000 0.475 197 F N 2.962 122.836 119.950 -0.128 0.000 2.069 197 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 197 F C 2.001 177.833 175.800 0.053 0.000 1.113 197 F CA 1.206 59.084 58.000 -0.203 0.000 1.214 197 F CB -0.667 38.035 39.000 -0.497 0.000 0.978 197 F HN 0.147 nan 8.300 nan 0.000 0.474 198 L N -0.048 121.396 121.223 0.369 0.000 2.021 198 L HA -0.257 4.082 4.340 -0.002 0.000 0.215 198 L C 1.885 178.811 176.870 0.094 0.000 1.074 198 L CA 2.036 57.020 54.840 0.239 0.000 0.760 198 L CB -1.309 40.866 42.059 0.194 0.000 0.889 198 L HN 0.173 nan 8.230 nan 0.000 0.433 199 F N -0.324 119.768 119.950 0.237 0.000 2.811 199 F HA 0.111 4.637 4.527 -0.002 0.000 0.301 199 F C 1.626 177.529 175.800 0.172 0.000 1.151 199 F CA 0.322 58.459 58.000 0.230 0.000 1.412 199 F CB -0.571 38.597 39.000 0.280 0.000 1.113 199 F HN 0.210 nan 8.300 nan 0.000 0.579 200 S N -1.042 114.813 115.700 0.257 0.000 2.693 200 S HA 0.098 4.567 4.470 -0.002 0.000 0.276 200 S C 1.137 175.757 174.600 0.032 0.000 1.192 200 S CA -0.812 57.473 58.200 0.143 0.000 0.994 200 S CB 0.889 64.186 63.200 0.162 0.000 1.012 200 S HN 0.134 nan 8.310 nan 0.000 0.550 201 D N 0.712 121.109 120.400 -0.005 0.000 2.292 201 D HA -0.140 4.499 4.640 -0.002 0.000 0.205 201 D C 1.553 177.829 176.300 -0.041 0.000 0.994 201 D CA 0.973 54.962 54.000 -0.019 0.000 0.897 201 D CB -0.177 40.604 40.800 -0.031 0.000 0.907 201 D HN 0.397 nan 8.370 nan 0.000 0.467 202 R N 0.347 120.773 120.500 -0.123 0.000 2.316 202 R HA 0.029 4.368 4.340 -0.002 0.000 0.202 202 R C 2.105 178.395 176.300 -0.016 0.000 1.029 202 R CA 0.415 56.425 56.100 -0.151 0.000 1.018 202 R CB -0.818 29.136 30.300 -0.577 0.000 0.888 202 R HN 0.228 nan 8.270 nan 0.000 0.471 203 G N 0.284 109.087 108.800 0.004 0.000 2.484 203 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.218 203 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.218 203 G C 0.756 175.690 174.900 0.056 0.000 1.130 203 G CA 0.139 45.269 45.100 0.050 0.000 0.784 203 G HN 0.250 nan 8.290 nan 0.000 0.543 204 I N 2.134 122.729 120.570 0.042 0.000 2.698 204 I HA 0.232 4.401 4.170 -0.002 0.000 0.276 204 I C -2.471 173.670 176.117 0.039 0.000 1.166 204 I CA -2.015 59.306 61.300 0.036 0.000 1.101 204 I CB 2.198 40.201 38.000 0.005 0.000 1.305 204 I HN -0.123 nan 8.210 nan 0.000 0.526 205 P HA -0.041 nan 4.420 nan 0.000 0.269 205 P C -0.470 176.875 177.300 0.076 0.000 1.209 205 P CA 0.005 63.159 63.100 0.090 0.000 0.776 205 P CB 1.059 32.840 31.700 0.135 0.000 0.876 206 D N 1.991 122.450 120.400 0.098 0.000 2.435 206 D HA 0.279 4.917 4.640 -0.002 0.000 0.230 206 D C 0.929 177.375 176.300 0.243 0.000 1.215 206 D CA 0.723 54.810 54.000 0.144 0.000 0.947 206 D CB -0.861 39.981 40.800 0.071 0.000 1.048 206 D HN 0.644 nan 8.370 nan 0.000 0.512 207 G N 4.015 112.933 108.800 0.196 0.000 2.877 207 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.279 207 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.279 207 G C 0.808 175.557 174.900 -0.251 0.000 1.431 207 G CA -0.280 44.770 45.100 -0.083 0.000 0.883 207 G HN 0.655 nan 8.290 nan 0.000 0.547 208 H N 0.414 119.318 119.070 -0.277 0.000 2.448 208 H HA 0.054 4.609 4.556 -0.002 0.000 0.292 208 H C 2.731 177.736 175.328 -0.538 0.000 1.035 208 H CA 1.347 56.964 56.048 -0.718 0.000 1.349 208 H CB 0.040 28.773 29.762 -1.715 0.000 1.425 208 H HN 0.528 nan 8.280 nan 0.000 0.539 209 R N 0.667 121.001 120.500 -0.278 0.000 2.285 209 R HA -0.053 4.286 4.340 -0.002 0.000 0.213 209 R C 0.060 176.120 176.300 -0.401 0.000 1.068 209 R CA 0.560 56.495 56.100 -0.275 0.000 1.004 209 R CB 0.075 30.115 30.300 -0.432 0.000 0.873 209 R HN 0.400 nan 8.270 nan 0.000 0.467 210 H N 0.462 119.552 119.070 0.034 0.000 2.412 210 H HA 0.260 4.815 4.556 -0.002 0.000 0.239 210 H C -0.066 175.345 175.328 0.140 0.000 1.388 210 H CA -0.024 56.062 56.048 0.064 0.000 1.148 210 H CB -0.043 29.739 29.762 0.033 0.000 1.637 210 H HN 0.154 nan 8.280 nan 0.000 0.542 211 M N -1.369 118.425 119.600 0.323 0.000 2.562 211 M HA 0.416 4.895 4.480 -0.002 0.000 0.281 211 M C -1.765 174.833 176.300 0.497 0.000 1.195 211 M CA -0.962 54.550 55.300 0.353 0.000 0.888 211 M CB 2.475 35.247 32.600 0.287 0.000 1.731 211 M HN -0.261 nan 8.290 nan 0.000 0.493 212 D N 1.098 121.712 120.400 0.357 0.000 2.383 212 D HA 0.656 5.295 4.640 -0.002 0.000 0.248 212 D C -0.180 176.064 176.300 -0.094 0.000 1.170 212 D CA 0.181 54.264 54.000 0.138 0.000 0.977 212 D CB 1.657 42.368 40.800 -0.149 0.000 1.120 212 D HN 0.848 nan 8.370 nan 0.000 0.481 213 G N -0.208 108.113 108.800 -0.798 0.000 2.542 213 G HA2 0.577 4.536 3.960 -0.002 0.000 0.311 213 G HA3 0.577 4.536 3.960 -0.002 0.000 0.311 213 G C -1.664 172.139 174.900 -1.829 0.000 1.298 213 G CA -0.469 43.768 45.100 -1.439 0.000 0.973 213 G HN 0.303 nan 8.290 nan 0.000 0.487 214 Y N -0.154 119.715 120.300 -0.719 0.000 2.553 214 Y HA 0.521 5.070 4.550 -0.002 0.000 0.347 214 Y C 1.229 177.063 175.900 -0.111 0.000 1.019 214 Y CA -0.447 57.429 58.100 -0.373 0.000 1.032 214 Y CB 2.558 40.822 38.460 -0.327 0.000 1.284 214 Y HN 0.597 nan 8.280 nan 0.000 0.466 215 G N -0.306 108.624 108.800 0.217 0.000 2.551 215 G HA2 0.098 4.057 3.960 -0.002 0.000 0.216 215 G HA3 0.098 4.057 3.960 -0.002 0.000 0.216 215 G C 0.865 175.876 174.900 0.185 0.000 1.137 215 G CA 0.825 46.135 45.100 0.350 0.000 0.798 215 G HN 0.717 nan 8.290 nan 0.000 0.536 216 S N -0.856 114.822 115.700 -0.037 0.000 1.706 216 S HA -0.241 4.228 4.470 -0.002 0.000 0.229 216 S C 0.861 175.258 174.600 -0.338 0.000 0.861 216 S CA 1.451 59.481 58.200 -0.284 0.000 1.488 216 S CB -1.233 61.728 63.200 -0.398 0.000 1.943 216 S HN 0.674 nan 8.310 nan 0.000 0.533 217 H N 2.121 121.097 119.070 -0.156 0.000 2.607 217 H HA 0.360 4.915 4.556 -0.002 0.000 0.367 217 H C 0.444 175.479 175.328 -0.489 0.000 1.181 217 H CA 0.802 56.619 56.048 -0.386 0.000 1.402 217 H CB 0.251 29.614 29.762 -0.665 0.000 1.474 217 H HN 0.344 nan 8.280 nan 0.000 0.596 218 T N 3.455 117.840 114.554 -0.282 0.000 2.856 218 T HA 0.317 4.666 4.350 -0.002 0.000 0.292 218 T C 0.029 174.576 174.700 -0.256 0.000 0.980 218 T CA -0.143 61.857 62.100 -0.166 0.000 1.091 218 T CB 0.073 69.004 68.868 0.105 0.000 0.936 218 T HN 0.219 nan 8.240 nan 0.000 0.503 219 F N 1.046 121.118 119.950 0.204 0.000 2.661 219 F HA 0.628 5.154 4.527 -0.002 0.000 0.347 219 F C 0.430 176.446 175.800 0.360 0.000 1.086 219 F CA -1.267 56.892 58.000 0.264 0.000 1.016 219 F CB 1.589 40.789 39.000 0.335 0.000 1.368 219 F HN 0.254 nan 8.300 nan 0.000 0.505 220 K N 1.634 122.345 120.400 0.519 0.000 2.376 220 K HA 0.630 4.949 4.320 -0.002 0.000 0.257 220 K C -1.833 174.913 176.600 0.243 0.000 0.939 220 K CA -0.379 56.132 56.287 0.373 0.000 0.809 220 K CB 1.078 33.786 32.500 0.347 0.000 1.121 220 K HN 0.611 nan 8.250 nan 0.000 0.425 221 L N 4.002 125.322 121.223 0.161 0.000 2.322 221 L HA 0.543 4.882 4.340 -0.002 0.000 0.279 221 L C -0.810 176.087 176.870 0.045 0.000 1.036 221 L CA -1.184 53.718 54.840 0.103 0.000 0.807 221 L CB 1.923 44.034 42.059 0.086 0.000 1.226 221 L HN 0.357 nan 8.230 nan 0.000 0.433 222 V N 1.958 121.886 119.914 0.023 0.000 2.525 222 V HA 0.297 4.415 4.120 -0.002 0.000 0.299 222 V C -0.306 175.778 176.094 -0.017 0.000 1.034 222 V CA -0.912 61.365 62.300 -0.039 0.000 0.863 222 V CB 1.701 33.506 31.823 -0.030 0.000 0.999 222 V HN 0.914 nan 8.190 nan 0.000 0.423 223 N N 4.251 122.926 118.700 -0.041 0.000 2.431 223 N HA 0.499 5.237 4.740 -0.002 0.000 0.289 223 N C 1.209 176.700 175.510 -0.031 0.000 1.277 223 N CA -0.008 53.025 53.050 -0.028 0.000 0.972 223 N CB 0.739 39.196 38.487 -0.051 0.000 1.143 223 N HN 0.526 nan 8.380 nan 0.000 0.578 224 A N -1.204 121.601 122.820 -0.025 0.000 2.070 224 A HA -0.114 4.205 4.320 -0.002 0.000 0.220 224 A C 0.826 178.393 177.584 -0.028 0.000 1.159 224 A CA 1.378 53.402 52.037 -0.020 0.000 0.656 224 A CB -0.655 18.337 19.000 -0.014 0.000 0.800 224 A HN 0.713 nan 8.150 nan 0.000 0.453 225 D N -1.147 119.228 120.400 -0.042 0.000 2.328 225 D HA 0.267 4.906 4.640 -0.002 0.000 0.221 225 D C 1.271 177.542 176.300 -0.048 0.000 1.072 225 D CA 0.877 54.851 54.000 -0.043 0.000 0.850 225 D CB 0.041 40.809 40.800 -0.053 0.000 0.922 225 D HN 0.551 nan 8.370 nan 0.000 0.516 226 G N 1.684 110.454 108.800 -0.049 0.000 2.155 226 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.257 226 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.257 226 G C -0.004 174.815 174.900 -0.136 0.000 0.983 226 G CA -0.150 44.922 45.100 -0.046 0.000 0.676 226 G HN 0.382 nan 8.290 nan 0.000 0.528 227 E N 0.619 120.723 120.200 -0.159 0.000 2.257 227 E HA 0.541 4.890 4.350 -0.002 0.000 0.278 227 E C 0.549 176.964 176.600 -0.307 0.000 1.049 227 E CA 0.314 56.576 56.400 -0.230 0.000 0.876 227 E CB 1.107 30.712 29.700 -0.158 0.000 1.035 227 E HN 0.618 nan 8.360 nan 0.000 0.419 228 A N 3.030 125.525 122.820 -0.540 0.000 2.320 228 A HA 0.723 5.042 4.320 -0.002 0.000 0.334 228 A C -0.500 176.929 177.584 -0.258 0.000 1.147 228 A CA -0.627 51.105 52.037 -0.509 0.000 0.820 228 A CB 1.054 19.447 19.000 -1.012 0.000 1.218 228 A HN 0.388 nan 8.150 nan 0.000 0.482 229 V N -0.806 119.119 119.914 0.017 0.000 3.147 229 V HA 0.517 4.636 4.120 -0.002 0.000 0.306 229 V C -1.303 174.855 176.094 0.108 0.000 1.209 229 V CA -1.007 61.383 62.300 0.151 0.000 1.023 229 V CB 0.976 32.913 31.823 0.189 0.000 1.059 229 V HN 0.776 nan 8.190 nan 0.000 0.435 230 Y N 1.123 121.580 120.300 0.263 0.000 2.354 230 Y HA 0.801 5.350 4.550 -0.002 0.000 0.322 230 Y C 0.657 176.742 175.900 0.307 0.000 1.253 230 Y CA -0.378 57.876 58.100 0.256 0.000 1.272 230 Y CB 1.603 40.187 38.460 0.208 0.000 1.255 230 Y HN 1.197 nan 8.280 nan 0.000 0.500 231 C N 0.231 119.844 119.300 0.522 0.000 3.320 231 C HA 0.781 5.240 4.460 -0.002 0.000 0.335 231 C C -1.782 173.118 174.990 -0.151 0.000 1.430 231 C CA -1.298 57.847 59.018 0.212 0.000 1.271 231 C CB 2.043 29.704 27.740 -0.132 0.000 1.609 231 C HN 0.747 nan 8.230 nan 0.000 0.457 232 K N 0.853 121.039 120.400 -0.355 0.000 2.482 232 K HA 0.590 4.909 4.320 -0.002 0.000 0.251 232 K C -1.843 174.659 176.600 -0.163 0.000 0.936 232 K CA -0.054 56.020 56.287 -0.356 0.000 0.791 232 K CB 1.896 33.976 32.500 -0.701 0.000 1.213 232 K HN 0.717 nan 8.250 nan 0.000 0.428 233 F N 2.568 122.572 119.950 0.090 0.000 2.408 233 F HA 0.354 4.880 4.527 -0.002 0.000 0.344 233 F C 0.809 176.668 175.800 0.098 0.000 1.112 233 F CA -0.236 57.865 58.000 0.169 0.000 1.096 233 F CB 1.024 40.094 39.000 0.117 0.000 1.129 233 F HN 0.279 nan 8.300 nan 0.000 0.486 234 H N 3.202 122.515 119.070 0.404 0.000 2.771 234 H HA 0.312 4.867 4.556 -0.002 0.000 0.361 234 H C -1.585 173.959 175.328 0.359 0.000 1.108 234 H CA -0.944 55.233 56.048 0.215 0.000 1.201 234 H CB 2.140 32.004 29.762 0.169 0.000 1.681 234 H HN 0.567 nan 8.280 nan 0.000 0.534 235 Y N 0.079 120.419 120.300 0.067 0.000 2.488 235 Y HA 0.395 4.944 4.550 -0.002 0.000 0.330 235 Y C -0.310 175.756 175.900 0.277 0.000 1.013 235 Y CA -1.271 56.921 58.100 0.154 0.000 1.304 235 Y CB 0.225 38.645 38.460 -0.067 0.000 1.098 235 Y HN 0.249 nan 8.280 nan 0.000 0.498 236 K N 1.519 122.190 120.400 0.451 0.000 2.298 236 K HA 0.250 4.569 4.320 -0.002 0.000 0.280 236 K C 0.475 177.367 176.600 0.486 0.000 1.032 236 K CA -0.493 56.035 56.287 0.401 0.000 0.958 236 K CB 1.195 33.869 32.500 0.290 0.000 0.978 236 K HN 0.744 nan 8.250 nan 0.000 0.472 237 T N 1.199 115.990 114.554 0.395 0.000 2.932 237 T HA -0.029 4.320 4.350 -0.002 0.000 0.312 237 T C 0.428 175.052 174.700 -0.126 0.000 1.071 237 T CA -0.129 61.876 62.100 -0.158 0.000 1.128 237 T CB 0.305 69.154 68.868 -0.032 0.000 0.984 237 T HN 0.430 nan 8.240 nan 0.000 0.549 238 D N 2.829 123.046 120.400 -0.305 0.000 2.379 238 D HA 0.084 4.723 4.640 -0.002 0.000 0.208 238 D C 1.559 177.790 176.300 -0.115 0.000 1.065 238 D CA 0.348 54.273 54.000 -0.124 0.000 0.848 238 D CB 0.362 41.099 40.800 -0.107 0.000 0.949 238 D HN 0.527 nan 8.370 nan 0.000 0.509 239 Q N 0.352 120.033 119.800 -0.199 0.000 2.403 239 Q HA 0.349 4.688 4.340 -0.002 0.000 0.203 239 Q C 0.624 176.691 176.000 0.112 0.000 0.932 239 Q CA 0.157 55.901 55.803 -0.098 0.000 0.945 239 Q CB 0.551 29.106 28.738 -0.305 0.000 1.045 239 Q HN 0.187 nan 8.270 nan 0.000 0.511 240 G N 0.584 109.441 108.800 0.095 0.000 2.767 240 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.686 240 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.686 240 G C -0.723 174.306 174.900 0.216 0.000 1.213 240 G CA -0.975 44.208 45.100 0.139 0.000 0.803 240 G HN 0.094 nan 8.290 nan 0.000 0.603 241 I N 2.359 123.017 120.570 0.147 0.000 2.517 241 I HA 0.318 4.487 4.170 -0.002 0.000 0.285 241 I C 0.552 176.705 176.117 0.061 0.000 1.106 241 I CA 0.344 61.733 61.300 0.147 0.000 1.402 241 I CB 1.241 39.320 38.000 0.130 0.000 1.399 241 I HN 0.464 nan 8.210 nan 0.000 0.535 242 K N 6.404 126.829 120.400 0.041 0.000 2.513 242 K HA 0.466 4.785 4.320 -0.002 0.000 0.251 242 K C -1.318 175.268 176.600 -0.022 0.000 0.939 242 K CA -0.610 55.610 56.287 -0.110 0.000 0.793 242 K CB 1.946 34.131 32.500 -0.526 0.000 1.241 242 K HN 0.532 nan 8.250 nan 0.000 0.431 243 N N 2.922 121.605 118.700 -0.029 0.000 2.284 243 N HA 0.448 5.187 4.740 -0.002 0.000 0.289 243 N C -0.626 174.868 175.510 -0.027 0.000 1.179 243 N CA -0.654 52.394 53.050 -0.004 0.000 0.774 243 N CB 1.599 40.086 38.487 -0.001 0.000 1.548 243 N HN 0.342 nan 8.380 nan 0.000 0.473 244 L N 0.888 122.093 121.223 -0.030 0.000 2.395 244 L HA 0.325 4.664 4.340 -0.002 0.000 0.269 244 L C 1.145 177.991 176.870 -0.040 0.000 1.133 244 L CA -0.438 54.367 54.840 -0.058 0.000 0.812 244 L CB 0.706 42.698 42.059 -0.112 0.000 1.125 244 L HN 0.605 nan 8.230 nan 0.000 0.452 245 S N 0.782 116.458 115.700 -0.040 0.000 2.601 245 S HA 0.210 4.679 4.470 -0.002 0.000 0.271 245 S C 1.156 175.748 174.600 -0.014 0.000 1.305 245 S CA -0.991 57.197 58.200 -0.019 0.000 1.022 245 S CB 1.545 64.735 63.200 -0.017 0.000 0.940 245 S HN 0.344 nan 8.310 nan 0.000 0.525 246 V N 1.498 121.418 119.914 0.010 0.000 2.527 246 V HA -0.170 3.949 4.120 -0.002 0.000 0.255 246 V C 2.616 178.717 176.094 0.012 0.000 1.081 246 V CA 2.041 64.354 62.300 0.021 0.000 1.092 246 V CB -1.173 30.681 31.823 0.051 0.000 0.673 246 V HN 0.830 nan 8.190 nan 0.000 0.470 247 E N 0.292 120.496 120.200 0.006 0.000 2.008 247 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 247 E C 2.085 178.678 176.600 -0.011 0.000 0.986 247 E CA 1.445 57.849 56.400 0.006 0.000 0.807 247 E CB -0.430 29.273 29.700 0.005 0.000 0.766 247 E HN 0.626 nan 8.360 nan 0.000 0.450 248 D N 0.973 121.352 120.400 -0.036 0.000 2.117 248 D HA -0.132 4.507 4.640 -0.002 0.000 0.197 248 D C 1.859 178.093 176.300 -0.110 0.000 0.987 248 D CA 1.310 55.267 54.000 -0.072 0.000 0.829 248 D CB -0.245 40.501 40.800 -0.090 0.000 0.961 248 D HN 0.120 nan 8.370 nan 0.000 0.460 249 A N 1.189 123.947 122.820 -0.103 0.000 1.986 249 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 249 A C 2.292 179.834 177.584 -0.071 0.000 1.171 249 A CA 2.237 54.205 52.037 -0.116 0.000 0.640 249 A CB -0.483 18.473 19.000 -0.073 0.000 0.811 249 A HN 0.274 nan 8.150 nan 0.000 0.451 250 A N -1.172 121.636 122.820 -0.020 0.000 2.021 250 A HA 0.072 4.391 4.320 -0.002 0.000 0.216 250 A C 2.165 179.806 177.584 0.095 0.000 1.163 250 A CA 1.122 53.179 52.037 0.034 0.000 0.676 250 A CB -0.321 18.705 19.000 0.044 0.000 0.818 250 A HN 0.522 nan 8.150 nan 0.000 0.453 251 R N -0.189 120.329 120.500 0.030 0.000 2.057 251 R HA 0.044 4.383 4.340 -0.002 0.000 0.229 251 R C 1.887 178.015 176.300 -0.286 0.000 1.136 251 R CA 1.218 57.312 56.100 -0.011 0.000 0.952 251 R CB -0.395 29.885 30.300 -0.034 0.000 0.848 251 R HN 0.484 nan 8.270 nan 0.000 0.430 252 L N 0.636 121.729 121.223 -0.217 0.000 2.081 252 L HA -0.209 4.130 4.340 -0.002 0.000 0.212 252 L C 2.669 179.435 176.870 -0.173 0.000 1.080 252 L CA 1.306 56.002 54.840 -0.240 0.000 0.754 252 L CB -0.675 41.173 42.059 -0.352 0.000 0.893 252 L HN 0.352 nan 8.230 nan 0.000 0.433 253 A N 0.598 123.363 122.820 -0.092 0.000 1.958 253 A HA -0.277 4.042 4.320 -0.002 0.000 0.221 253 A C 1.944 179.556 177.584 0.046 0.000 1.178 253 A CA 2.423 54.459 52.037 -0.002 0.000 0.642 253 A CB -0.869 18.158 19.000 0.044 0.000 0.816 253 A HN 0.791 nan 8.150 nan 0.000 0.453 254 H N -3.308 115.756 119.070 -0.011 0.000 2.615 254 H HA 0.328 4.883 4.556 -0.002 0.000 0.275 254 H C 1.686 177.017 175.328 0.005 0.000 0.981 254 H CA 0.404 56.451 56.048 -0.002 0.000 1.252 254 H CB -0.160 29.599 29.762 -0.004 0.000 1.447 254 H HN 0.458 nan 8.280 nan 0.000 0.498 255 E N 0.287 120.160 120.200 -0.545 0.000 2.072 255 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 255 E C -0.008 176.528 176.600 -0.106 0.000 0.985 255 E CA 1.187 57.403 56.400 -0.307 0.000 0.801 255 E CB 0.228 29.716 29.700 -0.353 0.000 0.750 255 E HN 0.393 nan 8.360 nan 0.000 0.452 256 D N -1.015 119.340 120.400 -0.075 0.000 2.586 256 D HA 0.140 4.779 4.640 -0.002 0.000 0.254 256 D C -2.258 174.070 176.300 0.048 0.000 1.248 256 D CA -2.004 52.008 54.000 0.020 0.000 0.843 256 D CB 1.092 41.951 40.800 0.098 0.000 1.332 256 D HN -0.238 nan 8.370 nan 0.000 0.523 257 P HA -0.043 nan 4.420 nan 0.000 0.219 257 P C 0.191 177.534 177.300 0.072 0.000 1.146 257 P CA 0.956 64.084 63.100 0.046 0.000 0.808 257 P CB 0.364 32.087 31.700 0.038 0.000 0.779 258 D N -2.464 117.979 120.400 0.072 0.000 2.525 258 D HA 0.023 4.662 4.640 -0.002 0.000 0.229 258 D C 1.143 177.504 176.300 0.103 0.000 1.202 258 D CA -0.386 53.660 54.000 0.077 0.000 0.828 258 D CB -0.607 40.209 40.800 0.026 0.000 1.008 258 D HN 0.193 nan 8.370 nan 0.000 0.493 259 Y N 1.849 122.140 120.300 -0.014 0.000 2.241 259 Y HA -0.234 4.315 4.550 -0.002 0.000 0.286 259 Y C 2.130 178.001 175.900 -0.048 0.000 1.166 259 Y CA 2.100 60.182 58.100 -0.030 0.000 1.203 259 Y CB -0.148 38.285 38.460 -0.044 0.000 0.977 259 Y HN 0.064 nan 8.280 nan 0.000 0.529 260 G N 0.211 109.055 108.800 0.073 0.000 2.394 260 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.215 260 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.215 260 G C 1.699 176.580 174.900 -0.032 0.000 1.165 260 G CA 0.899 45.890 45.100 -0.182 0.000 0.784 260 G HN 0.457 nan 8.290 nan 0.000 0.535 261 L N -0.203 121.102 121.223 0.136 0.000 1.955 261 L HA -0.096 4.243 4.340 -0.002 0.000 0.213 261 L C 2.968 179.915 176.870 0.127 0.000 1.072 261 L CA 1.684 56.640 54.840 0.194 0.000 0.755 261 L CB -0.382 41.754 42.059 0.128 0.000 0.888 261 L HN 0.184 nan 8.230 nan 0.000 0.432 262 R N -0.048 120.463 120.500 0.019 0.000 2.117 262 R HA -0.258 4.081 4.340 -0.002 0.000 0.243 262 R C 2.067 178.357 176.300 -0.017 0.000 1.143 262 R CA 2.174 58.265 56.100 -0.014 0.000 0.968 262 R CB -0.427 29.829 30.300 -0.073 0.000 0.863 262 R HN 0.543 nan 8.270 nan 0.000 0.444 263 D N -0.031 120.278 120.400 -0.151 0.000 2.103 263 D HA -0.177 4.462 4.640 -0.002 0.000 0.199 263 D C 1.925 178.210 176.300 -0.024 0.000 0.978 263 D CA 0.976 54.862 54.000 -0.190 0.000 0.829 263 D CB 0.027 40.569 40.800 -0.428 0.000 0.981 263 D HN 0.256 nan 8.370 nan 0.000 0.464 264 L N 0.216 121.472 121.223 0.055 0.000 2.083 264 L HA -0.047 4.292 4.340 -0.002 0.000 0.209 264 L C 2.177 179.167 176.870 0.200 0.000 1.083 264 L CA 1.307 56.239 54.840 0.154 0.000 0.752 264 L CB -1.118 41.117 42.059 0.293 0.000 0.899 264 L HN 0.040 nan 8.230 nan 0.000 0.433 265 F N 0.421 120.432 119.950 0.102 0.000 2.060 265 F HA -0.222 4.305 4.527 -0.001 0.000 0.295 265 F C 2.366 178.217 175.800 0.084 0.000 1.120 265 F CA 1.878 59.947 58.000 0.115 0.000 1.205 265 F CB -0.438 38.626 39.000 0.106 0.000 0.986 265 F HN 0.205 nan 8.300 nan 0.000 0.470 266 N N 0.880 119.798 118.700 0.364 0.000 2.061 266 N HA -0.218 4.521 4.740 -0.002 0.000 0.193 266 N C 1.998 177.550 175.510 0.070 0.000 1.030 266 N CA 1.629 54.809 53.050 0.217 0.000 0.856 266 N CB -1.049 37.518 38.487 0.134 0.000 1.023 266 N HN 0.422 nan 8.380 nan 0.000 0.424 267 A N 1.194 124.037 122.820 0.039 0.000 1.892 267 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 267 A C 2.396 179.961 177.584 -0.032 0.000 1.188 267 A CA 1.238 53.268 52.037 -0.011 0.000 0.631 267 A CB -0.724 18.272 19.000 -0.006 0.000 0.822 267 A HN 0.252 nan 8.150 nan 0.000 0.447 268 I N -0.719 119.860 120.570 0.015 0.000 2.193 268 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 268 I C 2.989 179.094 176.117 -0.021 0.000 1.084 268 I CA 0.871 62.212 61.300 0.069 0.000 1.365 268 I CB -0.405 37.642 38.000 0.077 0.000 1.064 268 I HN 0.351 nan 8.210 nan 0.000 0.410 269 A N 0.512 123.254 122.820 -0.129 0.000 1.997 269 A HA -0.275 4.044 4.320 -0.002 0.000 0.221 269 A C 2.164 179.724 177.584 -0.040 0.000 1.172 269 A CA 2.564 54.541 52.037 -0.100 0.000 0.645 269 A CB -1.210 17.790 19.000 -0.001 0.000 0.813 269 A HN 0.553 nan 8.150 nan 0.000 0.454 270 T N -4.832 109.688 114.554 -0.056 0.000 3.206 270 T HA 0.440 4.789 4.350 -0.002 0.000 0.253 270 T C 1.308 175.894 174.700 -0.190 0.000 1.042 270 T CA 0.908 62.958 62.100 -0.082 0.000 0.931 270 T CB -0.020 68.818 68.868 -0.051 0.000 1.029 270 T HN 1.753 nan 8.240 nan 0.000 0.564 271 G N 1.989 110.600 108.800 -0.315 0.000 2.212 271 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.266 271 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.266 271 G C 0.353 174.601 174.900 -1.086 0.000 0.978 271 G CA 0.079 44.712 45.100 -0.778 0.000 0.632 271 G HN 0.642 nan 8.290 nan 0.000 0.537 272 N N 1.053 119.433 118.700 -0.534 0.000 2.971 272 N HA 0.246 4.985 4.740 -0.002 0.000 0.294 272 N C -0.195 175.167 175.510 -0.247 0.000 1.210 272 N CA -0.192 52.654 53.050 -0.341 0.000 1.157 272 N CB -0.470 37.919 38.487 -0.164 0.000 1.450 272 N HN 0.321 nan 8.380 nan 0.000 0.527 273 Y N 1.604 121.894 120.300 -0.018 0.000 2.544 273 Y HA 0.210 4.759 4.550 -0.002 0.000 0.330 273 Y C -1.492 174.374 175.900 -0.057 0.000 1.136 273 Y CA -2.116 55.974 58.100 -0.017 0.000 1.417 273 Y CB -0.332 38.125 38.460 -0.006 0.000 1.229 273 Y HN 0.365 nan 8.280 nan 0.000 0.532 274 P HA 0.395 nan 4.420 nan 0.000 0.281 274 P C -0.851 176.368 177.300 -0.136 0.000 1.249 274 P CA -0.626 62.393 63.100 -0.136 0.000 0.810 274 P CB 1.675 33.317 31.700 -0.097 0.000 1.008 275 S N 0.020 115.428 115.700 -0.487 0.000 2.565 275 S HA 0.717 5.186 4.470 -0.002 0.000 0.269 275 S C -1.826 172.574 174.600 -0.333 0.000 1.153 275 S CA -0.811 57.313 58.200 -0.126 0.000 0.835 275 S CB 1.284 64.484 63.200 0.001 0.000 1.122 275 S HN 0.489 nan 8.310 nan 0.000 0.462 276 W N 0.386 121.803 121.300 0.196 0.000 3.033 276 W HA 0.479 5.138 4.660 -0.002 0.000 0.336 276 W C -0.970 175.676 176.519 0.212 0.000 1.173 276 W CA -0.817 56.673 57.345 0.243 0.000 1.185 276 W CB 2.450 32.121 29.460 0.353 0.000 1.425 276 W HN 0.651 nan 8.180 nan 0.000 0.536 277 T N 3.026 117.832 114.554 0.420 0.000 2.767 277 T HA 0.340 4.689 4.350 -0.002 0.000 0.284 277 T C -0.602 174.260 174.700 0.270 0.000 0.973 277 T CA -0.484 61.763 62.100 0.245 0.000 0.996 277 T CB 1.179 70.121 68.868 0.123 0.000 0.927 277 T HN 0.167 nan 8.240 nan 0.000 0.456 278 L N 5.007 126.355 121.223 0.207 0.000 2.265 278 L HA 0.533 4.872 4.340 -0.002 0.000 0.288 278 L C -1.309 175.599 176.870 0.065 0.000 1.058 278 L CA -0.162 54.842 54.840 0.273 0.000 0.809 278 L CB 0.032 42.281 42.059 0.315 0.000 1.179 278 L HN 0.566 nan 8.230 nan 0.000 0.429 279 Y N 5.227 125.660 120.300 0.222 0.000 2.654 279 Y HA 0.755 5.304 4.550 -0.002 0.000 0.327 279 Y C 0.136 176.118 175.900 0.136 0.000 1.122 279 Y CA -0.726 57.433 58.100 0.098 0.000 1.227 279 Y CB 1.459 39.912 38.460 -0.012 0.000 1.370 279 Y HN 0.556 nan 8.280 nan 0.000 0.528 280 I N -1.439 119.249 120.570 0.196 0.000 2.828 280 I HA 0.470 4.639 4.170 -0.002 0.000 0.295 280 I C -1.984 174.136 176.117 0.004 0.000 1.459 280 I CA -0.930 60.405 61.300 0.059 0.000 1.015 280 I CB 2.452 40.334 38.000 -0.196 0.000 1.345 280 I HN 0.575 nan 8.210 nan 0.000 0.449 281 Q N 3.214 123.046 119.800 0.053 0.000 2.257 281 Q HA 0.751 5.090 4.340 -0.002 0.000 0.262 281 Q C -1.361 174.756 176.000 0.194 0.000 0.997 281 Q CA -1.120 54.793 55.803 0.183 0.000 0.873 281 Q CB 3.233 32.227 28.738 0.426 0.000 1.312 281 Q HN 0.578 nan 8.270 nan 0.000 0.450 282 V N 2.556 122.576 119.914 0.177 0.000 2.447 282 V HA 0.339 4.458 4.120 -0.002 0.000 0.292 282 V C -0.844 175.290 176.094 0.065 0.000 1.021 282 V CA -0.441 61.889 62.300 0.050 0.000 0.850 282 V CB 1.584 33.209 31.823 -0.330 0.000 1.005 282 V HN 0.747 nan 8.190 nan 0.000 0.426 283 M N 5.261 124.806 119.600 -0.091 0.000 2.205 283 M HA 0.512 4.991 4.480 -0.002 0.000 0.344 283 M C 0.328 176.616 176.300 -0.021 0.000 1.085 283 M CA -0.285 54.791 55.300 -0.372 0.000 1.001 283 M CB 1.739 33.541 32.600 -1.330 0.000 1.626 283 M HN 0.799 nan 8.290 nan 0.000 0.442 284 T N 1.282 115.877 114.554 0.067 0.000 2.910 284 T HA 0.262 4.611 4.350 -0.002 0.000 0.293 284 T C 0.838 175.682 174.700 0.239 0.000 1.015 284 T CA -0.503 61.703 62.100 0.177 0.000 1.094 284 T CB 0.535 69.491 68.868 0.147 0.000 0.968 284 T HN 0.552 nan 8.240 nan 0.000 0.521 285 F N 1.448 121.404 119.950 0.010 0.000 2.184 285 F HA -0.152 4.374 4.527 -0.002 0.000 0.301 285 F C 2.862 178.711 175.800 0.082 0.000 1.076 285 F CA 1.589 59.638 58.000 0.082 0.000 1.295 285 F CB -1.150 37.857 39.000 0.012 0.000 1.026 285 F HN 0.629 nan 8.300 nan 0.000 0.494 286 S N -0.304 115.533 115.700 0.228 0.000 2.338 286 S HA -0.196 4.273 4.470 -0.002 0.000 0.218 286 S C 1.867 176.523 174.600 0.093 0.000 1.032 286 S CA 1.478 59.758 58.200 0.133 0.000 0.999 286 S CB -0.488 62.770 63.200 0.097 0.000 0.905 286 S HN 0.454 nan 8.310 nan 0.000 0.439 287 E N 1.740 121.991 120.200 0.086 0.000 2.118 287 E HA -0.122 4.227 4.350 -0.002 0.000 0.195 287 E C 2.281 178.890 176.600 0.014 0.000 0.992 287 E CA 0.967 57.413 56.400 0.077 0.000 0.804 287 E CB -0.342 29.433 29.700 0.124 0.000 0.741 287 E HN 0.516 nan 8.360 nan 0.000 0.458 288 A N 1.265 124.039 122.820 -0.077 0.000 1.978 288 A HA -0.302 4.017 4.320 -0.002 0.000 0.220 288 A C 2.054 179.579 177.584 -0.099 0.000 1.170 288 A CA 1.853 53.752 52.037 -0.230 0.000 0.636 288 A CB -0.439 18.436 19.000 -0.207 0.000 0.810 288 A HN 0.250 nan 8.150 nan 0.000 0.448 289 E N 0.024 120.224 120.200 -0.000 0.000 2.047 289 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 289 E C 1.704 178.324 176.600 0.032 0.000 0.987 289 E CA 1.455 57.870 56.400 0.024 0.000 0.799 289 E CB -0.239 29.490 29.700 0.049 0.000 0.752 289 E HN 0.793 nan 8.360 nan 0.000 0.449 290 I N -1.156 119.441 120.570 0.045 0.000 3.684 290 I HA 0.162 4.331 4.170 -0.002 0.000 0.304 290 I C 0.322 176.460 176.117 0.034 0.000 1.278 290 I CA -0.521 60.796 61.300 0.028 0.000 1.272 290 I CB -0.255 37.757 38.000 0.020 0.000 1.029 290 I HN -0.090 nan 8.210 nan 0.000 0.458 291 F N 4.855 124.745 119.950 -0.100 0.000 2.578 291 F HA 0.206 4.732 4.527 -0.002 0.000 0.376 291 F C -1.359 174.346 175.800 -0.160 0.000 1.085 291 F CA -1.919 56.014 58.000 -0.112 0.000 1.260 291 F CB 0.469 39.366 39.000 -0.172 0.000 1.095 291 F HN -0.115 nan 8.300 nan 0.000 0.573 292 P HA -0.112 nan 4.420 nan 0.000 0.223 292 P C -0.741 176.000 177.300 -0.931 0.000 1.144 292 P CA 1.535 64.087 63.100 -0.914 0.000 0.783 292 P CB -0.020 30.932 31.700 -1.246 0.000 0.771 293 F N -2.569 117.192 119.950 -0.315 0.000 2.740 293 F HA 0.376 4.902 4.527 -0.002 0.000 0.357 293 F C 0.701 176.679 175.800 0.297 0.000 1.141 293 F CA -1.592 56.439 58.000 0.052 0.000 1.044 293 F CB -0.172 38.915 39.000 0.145 0.000 1.430 293 F HN -0.437 nan 8.300 nan 0.000 0.518 294 N N 2.197 121.134 118.700 0.394 0.000 2.442 294 N HA 0.193 4.932 4.740 -0.002 0.000 0.265 294 N C -2.120 173.415 175.510 0.043 0.000 1.138 294 N CA -1.847 51.301 53.050 0.163 0.000 0.956 294 N CB 1.097 39.658 38.487 0.124 0.000 1.067 294 N HN 0.131 nan 8.380 nan 0.000 0.474 295 P HA 0.059 nan 4.420 nan 0.000 0.242 295 P C -0.279 176.562 177.300 -0.766 0.000 1.197 295 P CA 0.829 63.432 63.100 -0.829 0.000 0.765 295 P CB -0.046 30.877 31.700 -1.295 0.000 0.936 296 F N -1.498 118.402 119.950 -0.084 0.000 2.735 296 F HA 0.256 4.782 4.527 -0.002 0.000 0.308 296 F C 0.481 176.265 175.800 -0.027 0.000 1.112 296 F CA -1.351 56.589 58.000 -0.100 0.000 1.235 296 F CB -0.241 38.675 39.000 -0.139 0.000 1.027 296 F HN -0.201 nan 8.300 nan 0.000 0.528 297 D N 1.406 121.860 120.400 0.090 0.000 2.380 297 D HA 0.086 4.725 4.640 -0.002 0.000 0.230 297 D C 1.286 177.609 176.300 0.038 0.000 1.154 297 D CA -0.033 54.019 54.000 0.087 0.000 0.859 297 D CB 0.948 41.803 40.800 0.092 0.000 1.045 297 D HN 0.102 nan 8.370 nan 0.000 0.495 298 L N 3.788 125.036 121.223 0.041 0.000 2.351 298 L HA -0.136 4.203 4.340 -0.002 0.000 0.220 298 L C 1.939 178.767 176.870 -0.070 0.000 1.127 298 L CA 1.850 56.671 54.840 -0.031 0.000 0.786 298 L CB -0.655 41.419 42.059 0.024 0.000 0.914 298 L HN 0.617 nan 8.230 nan 0.000 0.443 299 T N -3.812 110.726 114.554 -0.028 0.000 3.278 299 T HA 0.177 4.526 4.350 -0.002 0.000 0.251 299 T C 0.601 175.326 174.700 0.043 0.000 1.039 299 T CA -0.374 61.705 62.100 -0.034 0.000 0.935 299 T CB -0.103 68.756 68.868 -0.016 0.000 1.034 299 T HN 0.011 nan 8.240 nan 0.000 0.575 300 K N 1.014 121.405 120.400 -0.015 0.000 2.372 300 K HA 0.778 5.097 4.320 -0.002 0.000 0.251 300 K C -0.777 175.835 176.600 0.019 0.000 1.055 300 K CA -0.824 55.457 56.287 -0.009 0.000 0.879 300 K CB 2.391 34.875 32.500 -0.025 0.000 1.384 300 K HN 0.185 nan 8.250 nan 0.000 0.465 301 V N -2.672 117.322 119.914 0.133 0.000 3.087 301 V HA 0.567 4.686 4.120 -0.002 0.000 0.306 301 V C -1.754 174.644 176.094 0.508 0.000 1.187 301 V CA -1.097 61.301 62.300 0.162 0.000 0.999 301 V CB 1.930 33.815 31.823 0.102 0.000 1.049 301 V HN 0.617 nan 8.190 nan 0.000 0.431 302 W N 2.213 123.652 121.300 0.232 0.000 2.433 302 W HA 0.563 5.222 4.660 -0.002 0.000 0.331 302 W C -2.478 174.337 176.519 0.494 0.000 1.110 302 W CA -2.693 54.881 57.345 0.383 0.000 1.450 302 W CB -0.266 29.260 29.460 0.111 0.000 1.348 302 W HN 0.391 nan 8.180 nan 0.000 0.415 303 P HA -0.110 nan 4.420 nan 0.000 0.258 303 P C 1.240 178.823 177.300 0.472 0.000 1.172 303 P CA 0.859 64.221 63.100 0.438 0.000 0.762 303 P CB 0.264 32.154 31.700 0.316 0.000 0.764 304 H N 2.605 121.813 119.070 0.230 0.000 2.437 304 H HA -0.229 4.326 4.556 -0.002 0.000 0.296 304 H C 2.130 177.521 175.328 0.105 0.000 1.121 304 H CA 1.187 57.327 56.048 0.152 0.000 1.255 304 H CB -0.282 29.546 29.762 0.109 0.000 1.366 304 H HN 0.603 nan 8.280 nan 0.000 0.512 305 G N 0.947 109.872 108.800 0.208 0.000 2.514 305 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.217 305 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.217 305 G C 1.167 176.061 174.900 -0.011 0.000 1.198 305 G CA 1.368 46.519 45.100 0.086 0.000 0.780 305 G HN 0.434 nan 8.290 nan 0.000 0.565 306 D N -1.059 119.276 120.400 -0.109 0.000 2.354 306 D HA 0.078 4.717 4.640 -0.002 0.000 0.209 306 D C -0.209 175.657 176.300 -0.723 0.000 1.015 306 D CA 0.410 54.143 54.000 -0.445 0.000 0.867 306 D CB 0.279 40.678 40.800 -0.668 0.000 0.933 306 D HN 0.425 nan 8.370 nan 0.000 0.520 307 Y N 0.209 120.605 120.300 0.160 0.000 2.662 307 Y HA 0.326 4.875 4.550 -0.002 0.000 0.358 307 Y C -2.467 173.516 175.900 0.138 0.000 1.041 307 Y CA -2.801 55.398 58.100 0.163 0.000 1.184 307 Y CB 0.950 39.573 38.460 0.272 0.000 1.114 307 Y HN -0.240 nan 8.280 nan 0.000 0.650 308 P HA -0.050 nan 4.420 nan 0.000 0.265 308 P C 0.034 177.338 177.300 0.006 0.000 1.187 308 P CA 0.194 63.323 63.100 0.050 0.000 0.766 308 P CB 0.836 32.562 31.700 0.043 0.000 0.820 309 L N 3.964 125.106 121.223 -0.136 0.000 2.439 309 L HA 0.235 4.574 4.340 -0.002 0.000 0.269 309 L C 0.591 177.490 176.870 0.049 0.000 1.179 309 L CA 0.481 55.226 54.840 -0.157 0.000 0.828 309 L CB -0.152 41.628 42.059 -0.465 0.000 1.106 309 L HN 0.368 nan 8.230 nan 0.000 0.467 310 I N 4.533 125.182 120.570 0.131 0.000 2.447 310 I HA 0.273 4.442 4.170 -0.002 0.000 0.287 310 I C -2.114 174.035 176.117 0.054 0.000 1.023 310 I CA -1.941 59.424 61.300 0.109 0.000 1.083 310 I CB 2.525 40.541 38.000 0.028 0.000 1.245 310 I HN 0.359 nan 8.210 nan 0.000 0.434 311 P HA 0.033 nan 4.420 nan 0.000 0.267 311 P C 0.071 177.136 177.300 -0.392 0.000 1.200 311 P CA 0.101 62.819 63.100 -0.637 0.000 0.772 311 P CB 1.947 32.989 31.700 -1.098 0.000 0.855 312 V N 1.209 120.994 119.914 -0.215 0.000 3.161 312 V HA 0.444 4.563 4.120 -0.002 0.000 0.221 312 V C 1.026 177.245 176.094 0.207 0.000 1.296 312 V CA 1.413 63.752 62.300 0.064 0.000 1.306 312 V CB 0.231 32.142 31.823 0.147 0.000 1.171 312 V HN 0.867 nan 8.190 nan 0.000 0.513 313 G N -0.338 108.598 108.800 0.226 0.000 2.500 313 G HA2 0.475 4.434 3.960 -0.002 0.000 0.299 313 G HA3 0.475 4.434 3.960 -0.002 0.000 0.299 313 G C -1.838 173.185 174.900 0.204 0.000 1.242 313 G CA -0.544 44.652 45.100 0.159 0.000 0.859 313 G HN 0.081 nan 8.290 nan 0.000 0.481 314 K N -0.253 120.225 120.400 0.130 0.000 2.426 314 K HA 0.631 4.950 4.320 -0.002 0.000 0.251 314 K C -1.216 175.599 176.600 0.358 0.000 0.941 314 K CA -0.622 55.809 56.287 0.239 0.000 0.808 314 K CB 2.702 35.298 32.500 0.158 0.000 1.265 314 K HN 0.268 nan 8.250 nan 0.000 0.432 315 L N 2.691 124.143 121.223 0.381 0.000 2.296 315 L HA 0.524 4.863 4.340 -0.002 0.000 0.286 315 L C -0.837 176.168 176.870 0.225 0.000 1.023 315 L CA -1.082 53.944 54.840 0.311 0.000 0.812 315 L CB 1.644 43.849 42.059 0.243 0.000 1.223 315 L HN 0.239 nan 8.230 nan 0.000 0.421 316 V N 5.093 124.962 119.914 -0.075 0.000 2.531 316 V HA 0.415 4.534 4.120 -0.002 0.000 0.301 316 V C -0.225 175.748 176.094 -0.201 0.000 1.034 316 V CA -0.437 61.734 62.300 -0.214 0.000 0.865 316 V CB 2.297 33.706 31.823 -0.692 0.000 0.995 316 V HN 0.525 nan 8.190 nan 0.000 0.424 317 L N 5.319 126.564 121.223 0.036 0.000 2.277 317 L HA 0.497 4.836 4.340 -0.002 0.000 0.284 317 L C 0.163 177.030 176.870 -0.005 0.000 1.028 317 L CA -0.294 54.583 54.840 0.061 0.000 0.835 317 L CB 1.087 43.296 42.059 0.250 0.000 1.215 317 L HN 0.892 nan 8.230 nan 0.000 0.425 318 N N 2.376 120.962 118.700 -0.190 0.000 2.365 318 N HA 0.158 4.897 4.740 -0.002 0.000 0.257 318 N C -0.200 175.206 175.510 -0.174 0.000 1.287 318 N CA -0.621 52.120 53.050 -0.514 0.000 0.882 318 N CB 0.637 38.403 38.487 -1.201 0.000 1.250 318 N HN 0.460 nan 8.380 nan 0.000 0.507 319 R N 0.316 120.827 120.500 0.019 0.000 2.549 319 R HA 0.292 4.631 4.340 -0.002 0.000 0.291 319 R C -1.442 174.945 176.300 0.144 0.000 1.164 319 R CA -0.426 55.714 56.100 0.066 0.000 0.973 319 R CB 0.700 31.036 30.300 0.061 0.000 1.210 319 R HN 0.194 nan 8.270 nan 0.000 0.422 320 N N 4.033 122.760 118.700 0.044 0.000 2.444 320 N HA 0.233 4.972 4.740 -0.002 0.000 0.255 320 N C -2.207 173.403 175.510 0.167 0.000 1.255 320 N CA -1.193 51.882 53.050 0.041 0.000 0.933 320 N CB 0.710 39.003 38.487 -0.323 0.000 1.143 320 N HN 0.378 nan 8.380 nan 0.000 0.453 321 P HA 0.038 nan 4.420 nan 0.000 0.274 321 P C 0.136 177.569 177.300 0.222 0.000 1.237 321 P CA -0.198 63.069 63.100 0.278 0.000 0.793 321 P CB 1.214 33.146 31.700 0.387 0.000 0.977 322 V N 0.425 120.420 119.914 0.134 0.000 2.672 322 V HA 0.063 4.182 4.120 -0.002 0.000 0.242 322 V C 1.237 177.447 176.094 0.194 0.000 1.059 322 V CA 1.127 63.522 62.300 0.158 0.000 1.081 322 V CB -0.639 31.236 31.823 0.088 0.000 0.752 322 V HN 0.692 nan 8.190 nan 0.000 0.472 323 N N -0.900 117.904 118.700 0.174 0.000 2.531 323 N HA 0.119 4.858 4.740 -0.002 0.000 0.268 323 N C 0.374 176.040 175.510 0.260 0.000 1.023 323 N CA -0.343 52.831 53.050 0.207 0.000 0.896 323 N CB 1.689 40.277 38.487 0.167 0.000 1.233 323 N HN 0.238 nan 8.380 nan 0.000 0.512 324 Y N 4.879 125.299 120.300 0.200 0.000 2.053 324 Y HA -0.307 4.242 4.550 -0.001 0.000 0.277 324 Y C 1.753 177.778 175.900 0.207 0.000 1.159 324 Y CA 2.076 60.301 58.100 0.208 0.000 1.125 324 Y CB -0.339 38.237 38.460 0.194 0.000 0.969 324 Y HN 0.656 nan 8.280 nan 0.000 0.492 325 F N 0.385 120.491 119.950 0.259 0.000 2.027 325 F HA -0.352 4.174 4.527 -0.001 0.000 0.297 325 F C 2.430 178.257 175.800 0.046 0.000 1.129 325 F CA 2.417 60.506 58.000 0.149 0.000 1.195 325 F CB -1.155 37.935 39.000 0.150 0.000 0.960 325 F HN 0.126 nan 8.300 nan 0.000 0.485 326 A N -0.396 122.555 122.820 0.219 0.000 1.908 326 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 326 A C 2.039 179.607 177.584 -0.027 0.000 1.181 326 A CA 2.143 54.227 52.037 0.078 0.000 0.627 326 A CB -0.868 18.228 19.000 0.161 0.000 0.818 326 A HN 0.650 nan 8.150 nan 0.000 0.445 327 E N -1.401 118.808 120.200 0.014 0.000 2.400 327 E HA 0.115 4.464 4.350 -0.002 0.000 0.195 327 E C 1.417 178.054 176.600 0.061 0.000 1.012 327 E CA 0.652 57.103 56.400 0.086 0.000 0.875 327 E CB 0.391 30.178 29.700 0.145 0.000 0.859 327 E HN 0.446 nan 8.360 nan 0.000 0.498 328 V N -0.054 119.743 119.914 -0.194 0.000 2.950 328 V HA -0.037 4.082 4.120 -0.002 0.000 0.231 328 V C 1.913 177.786 176.094 -0.367 0.000 1.205 328 V CA 0.400 62.484 62.300 -0.358 0.000 1.239 328 V CB -0.077 31.293 31.823 -0.754 0.000 1.050 328 V HN -0.029 nan 8.190 nan 0.000 0.498 329 E N 1.247 121.159 120.200 -0.480 0.000 2.049 329 E HA -0.270 4.079 4.350 -0.002 0.000 0.198 329 E C 2.171 178.583 176.600 -0.313 0.000 1.007 329 E CA 1.909 58.125 56.400 -0.306 0.000 0.809 329 E CB -0.338 29.208 29.700 -0.256 0.000 0.749 329 E HN 0.589 nan 8.360 nan 0.000 0.450 330 Q N -0.634 118.900 119.800 -0.444 0.000 2.364 330 Q HA -0.064 4.275 4.340 -0.002 0.000 0.207 330 Q C 0.160 176.059 176.000 -0.168 0.000 0.970 330 Q CA -0.242 55.365 55.803 -0.327 0.000 0.888 330 Q CB -0.058 28.476 28.738 -0.340 0.000 0.951 330 Q HN 0.135 nan 8.270 nan 0.000 0.469 331 L N 0.420 121.547 121.223 -0.159 0.000 2.543 331 L HA 0.057 4.396 4.340 -0.002 0.000 0.285 331 L C -0.540 176.255 176.870 -0.125 0.000 1.236 331 L CA 0.592 55.334 54.840 -0.162 0.000 0.871 331 L CB 0.528 42.491 42.059 -0.160 0.000 1.121 331 L HN 0.020 nan 8.230 nan 0.000 0.501 332 A N 4.426 127.080 122.820 -0.278 0.000 2.488 332 A HA 0.730 5.049 4.320 -0.002 0.000 0.298 332 A C -1.539 175.819 177.584 -0.377 0.000 1.044 332 A CA -0.507 51.384 52.037 -0.244 0.000 0.693 332 A CB 0.773 19.436 19.000 -0.562 0.000 1.272 332 A HN 0.424 nan 8.150 nan 0.000 0.402 333 F N 1.111 121.010 119.950 -0.085 0.000 2.520 333 F HA 0.561 5.087 4.527 -0.002 0.000 0.322 333 F C -0.391 175.458 175.800 0.081 0.000 1.103 333 F CA -0.869 57.085 58.000 -0.077 0.000 0.926 333 F CB 2.283 41.206 39.000 -0.128 0.000 1.154 333 F HN 0.414 nan 8.300 nan 0.000 0.453 334 D N 4.077 124.556 120.400 0.132 0.000 2.481 334 D HA 0.268 4.907 4.640 -0.002 0.000 0.246 334 D C -2.084 174.163 176.300 -0.088 0.000 1.109 334 D CA -1.523 52.529 54.000 0.087 0.000 0.845 334 D CB 2.237 43.122 40.800 0.143 0.000 1.160 334 D HN 0.136 nan 8.370 nan 0.000 0.534 335 P HA -0.100 nan 4.420 nan 0.000 0.221 335 P C 1.075 178.346 177.300 -0.049 0.000 1.145 335 P CA 0.894 63.865 63.100 -0.214 0.000 0.795 335 P CB 0.357 31.830 31.700 -0.378 0.000 0.775 336 S N -1.362 114.319 115.700 -0.032 0.000 2.474 336 S HA -0.084 4.385 4.470 -0.002 0.000 0.235 336 S C 0.859 175.480 174.600 0.035 0.000 0.997 336 S CA 0.488 58.701 58.200 0.022 0.000 0.949 336 S CB -1.076 62.152 63.200 0.046 0.000 0.766 336 S HN 0.366 nan 8.310 nan 0.000 0.517 337 N N 1.774 120.491 118.700 0.029 0.000 2.549 337 N HA 0.260 4.999 4.740 -0.002 0.000 0.267 337 N C -1.037 174.530 175.510 0.094 0.000 1.182 337 N CA 0.163 53.233 53.050 0.033 0.000 1.019 337 N CB 0.039 38.525 38.487 -0.001 0.000 1.380 337 N HN 0.278 nan 8.380 nan 0.000 0.505 338 M N 2.745 122.373 119.600 0.047 0.000 2.263 338 M HA 0.423 4.902 4.480 -0.002 0.000 0.295 338 M C -2.433 173.807 176.300 -0.099 0.000 1.028 338 M CA -1.749 53.539 55.300 -0.020 0.000 0.921 338 M CB 2.434 35.025 32.600 -0.015 0.000 1.601 338 M HN 0.198 nan 8.290 nan 0.000 0.440 339 P HA 0.506 nan 4.420 nan 0.000 0.280 339 P C -2.828 174.366 177.300 -0.177 0.000 1.272 339 P CA -1.777 61.220 63.100 -0.172 0.000 0.819 339 P CB -0.547 31.032 31.700 -0.201 0.000 1.122 340 P HA 0.046 nan 4.420 nan 0.000 0.261 340 P C 0.953 178.194 177.300 -0.099 0.000 1.165 340 P CA 1.703 64.754 63.100 -0.082 0.000 0.759 340 P CB -0.422 31.242 31.700 -0.059 0.000 0.772 341 G N 2.212 110.980 108.800 -0.054 0.000 2.176 341 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.232 341 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.232 341 G C -0.051 174.832 174.900 -0.029 0.000 0.986 341 G CA -0.292 44.790 45.100 -0.030 0.000 0.643 341 G HN 0.509 nan 8.290 nan 0.000 0.522 342 I N 0.603 121.128 120.570 -0.075 0.000 2.548 342 I HA 0.552 4.721 4.170 -0.002 0.000 0.287 342 I C -0.414 175.711 176.117 0.014 0.000 1.103 342 I CA -0.673 60.584 61.300 -0.072 0.000 1.049 342 I CB 2.015 39.821 38.000 -0.323 0.000 1.232 342 I HN 0.116 nan 8.210 nan 0.000 0.429 343 E N 6.540 126.827 120.200 0.144 0.000 2.445 343 E HA 0.550 4.899 4.350 -0.002 0.000 0.273 343 E C -2.696 174.089 176.600 0.309 0.000 0.961 343 E CA -1.794 54.720 56.400 0.190 0.000 0.807 343 E CB 2.790 32.594 29.700 0.173 0.000 1.362 343 E HN 0.234 nan 8.360 nan 0.000 0.453 344 P HA 0.134 nan 4.420 nan 0.000 0.284 344 P C -0.813 176.544 177.300 0.096 0.000 1.292 344 P CA -0.431 62.761 63.100 0.154 0.000 0.800 344 P CB 0.876 32.597 31.700 0.035 0.000 1.188 345 S N -1.719 113.925 115.700 -0.093 0.000 2.759 345 S HA 0.602 5.071 4.470 -0.002 0.000 0.310 345 S C -2.228 172.104 174.600 -0.447 0.000 1.123 345 S CA -1.507 56.523 58.200 -0.283 0.000 0.959 345 S CB 0.676 63.619 63.200 -0.428 0.000 1.172 345 S HN 0.205 nan 8.310 nan 0.000 0.539 346 P HA 0.161 nan 4.420 nan 0.000 0.249 346 P C -0.340 176.764 177.300 -0.327 0.000 1.241 346 P CA -0.009 62.793 63.100 -0.496 0.000 0.781 346 P CB -0.428 31.008 31.700 -0.441 0.000 1.088 347 D N 1.429 121.650 120.400 -0.298 0.000 2.660 347 D HA -0.123 4.516 4.640 -0.002 0.000 0.253 347 D C 1.022 177.283 176.300 -0.066 0.000 1.256 347 D CA 0.546 54.513 54.000 -0.055 0.000 0.914 347 D CB 0.647 41.425 40.800 -0.037 0.000 1.137 347 D HN 0.089 nan 8.370 nan 0.000 0.542 348 K N 3.501 123.905 120.400 0.006 0.000 2.127 348 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 348 K C 2.017 178.631 176.600 0.022 0.000 1.047 348 K CA 1.124 57.420 56.287 0.015 0.000 0.927 348 K CB 0.006 32.545 32.500 0.065 0.000 0.716 348 K HN 0.535 nan 8.250 nan 0.000 0.450 349 M N 0.306 119.948 119.600 0.070 0.000 2.077 349 M HA -0.120 4.358 4.480 -0.002 0.000 0.261 349 M C 2.342 178.608 176.300 -0.057 0.000 1.070 349 M CA 1.121 56.488 55.300 0.112 0.000 1.125 349 M CB -0.942 31.827 32.600 0.282 0.000 1.339 349 M HN 0.154 nan 8.290 nan 0.000 0.409 350 L N 1.169 122.193 121.223 -0.332 0.000 2.079 350 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 350 L C 2.453 179.147 176.870 -0.294 0.000 1.081 350 L CA 1.869 56.296 54.840 -0.688 0.000 0.752 350 L CB -0.850 40.697 42.059 -0.852 0.000 0.896 350 L HN 0.296 nan 8.230 nan 0.000 0.433 351 Q N 0.002 119.692 119.800 -0.182 0.000 2.014 351 Q HA -0.176 4.163 4.340 -0.002 0.000 0.207 351 Q C 2.197 178.179 176.000 -0.029 0.000 0.993 351 Q CA 1.953 57.695 55.803 -0.100 0.000 0.850 351 Q CB -1.229 27.455 28.738 -0.090 0.000 0.916 351 Q HN 0.659 nan 8.270 nan 0.000 0.417 352 G N 1.000 109.799 108.800 -0.001 0.000 2.442 352 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.219 352 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.219 352 G C 1.532 176.498 174.900 0.110 0.000 1.141 352 G CA 0.765 45.906 45.100 0.068 0.000 0.763 352 G HN 0.295 nan 8.290 nan 0.000 0.554 353 R N -0.211 120.311 120.500 0.037 0.000 2.120 353 R HA 0.088 4.427 4.340 -0.002 0.000 0.234 353 R C 2.506 178.851 176.300 0.075 0.000 1.123 353 R CA 0.623 56.778 56.100 0.091 0.000 0.975 353 R CB -0.433 29.837 30.300 -0.050 0.000 0.866 353 R HN 0.335 nan 8.270 nan 0.000 0.446 354 L N -0.169 121.070 121.223 0.028 0.000 2.187 354 L HA -0.204 4.135 4.340 -0.002 0.000 0.213 354 L C 2.206 179.160 176.870 0.140 0.000 1.100 354 L CA 1.257 56.125 54.840 0.047 0.000 0.765 354 L CB -0.341 41.739 42.059 0.035 0.000 0.904 354 L HN 0.195 nan 8.230 nan 0.000 0.437 355 F N 0.421 120.391 119.950 0.033 0.000 2.243 355 F HA 0.103 4.629 4.527 -0.002 0.000 0.287 355 F C 2.458 178.291 175.800 0.054 0.000 1.067 355 F CA 0.824 58.847 58.000 0.038 0.000 1.304 355 F CB -0.427 38.578 39.000 0.008 0.000 1.087 355 F HN -0.092 nan 8.300 nan 0.000 0.513 356 A N -0.002 122.631 122.820 -0.313 0.000 1.948 356 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 356 A C 1.992 179.311 177.584 -0.442 0.000 1.177 356 A CA 2.045 53.781 52.037 -0.502 0.000 0.636 356 A CB -1.524 17.322 19.000 -0.257 0.000 0.815 356 A HN 0.589 nan 8.150 nan 0.000 0.449 357 Y N -0.257 119.847 120.300 -0.327 0.000 2.130 357 Y HA -0.028 4.521 4.550 -0.002 0.000 0.287 357 Y C -0.106 175.623 175.900 -0.286 0.000 1.124 357 Y CA 1.412 59.322 58.100 -0.317 0.000 1.118 357 Y CB -1.871 36.568 38.460 -0.036 0.000 0.994 357 Y HN 0.248 nan 8.280 nan 0.000 0.497 358 P HA -0.136 nan 4.420 nan 0.000 0.219 358 P C 0.956 178.208 177.300 -0.079 0.000 1.146 358 P CA 2.059 65.272 63.100 0.190 0.000 0.808 358 P CB 0.034 31.844 31.700 0.184 0.000 0.779 359 D N -0.817 119.393 120.400 -0.316 0.000 2.078 359 D HA -0.146 4.493 4.640 -0.002 0.000 0.193 359 D C 1.726 177.839 176.300 -0.312 0.000 0.990 359 D CA 2.192 55.951 54.000 -0.402 0.000 0.827 359 D CB -0.758 39.526 40.800 -0.861 0.000 0.975 359 D HN 0.090 nan 8.370 nan 0.000 0.451 360 T N -1.815 112.485 114.554 -0.422 0.000 2.708 360 T HA -0.187 4.162 4.350 -0.002 0.000 0.266 360 T C 1.757 176.273 174.700 -0.307 0.000 1.037 360 T CA 1.792 63.686 62.100 -0.343 0.000 1.146 360 T CB -1.091 67.512 68.868 -0.440 0.000 0.865 360 T HN 0.369 nan 8.240 nan 0.000 0.435 361 H N 1.185 120.026 119.070 -0.382 0.000 2.390 361 H HA 0.004 4.559 4.556 -0.002 0.000 0.298 361 H C 2.609 177.592 175.328 -0.574 0.000 1.106 361 H CA 1.314 56.949 56.048 -0.688 0.000 1.297 361 H CB -0.153 28.726 29.762 -1.471 0.000 1.375 361 H HN 0.238 nan 8.280 nan 0.000 0.509 362 R N -0.692 119.666 120.500 -0.237 0.000 2.293 362 R HA -0.139 4.200 4.340 -0.002 0.000 0.219 362 R C 1.717 178.046 176.300 0.047 0.000 1.091 362 R CA 1.401 57.510 56.100 0.015 0.000 1.004 362 R CB -0.003 30.343 30.300 0.076 0.000 0.865 362 R HN 0.548 nan 8.270 nan 0.000 0.469 363 H N -0.707 118.306 119.070 -0.095 0.000 2.367 363 H HA 0.170 4.725 4.556 -0.002 0.000 0.304 363 H C 2.043 177.339 175.328 -0.054 0.000 1.023 363 H CA 0.510 56.520 56.048 -0.063 0.000 1.342 363 H CB 0.155 29.870 29.762 -0.079 0.000 1.486 363 H HN -0.148 nan 8.280 nan 0.000 0.596 364 R N 0.135 120.472 120.500 -0.272 0.000 2.073 364 R HA -0.052 4.287 4.340 -0.002 0.000 0.234 364 R C 1.781 177.978 176.300 -0.171 0.000 1.134 364 R CA 2.045 57.978 56.100 -0.279 0.000 0.952 364 R CB -0.062 30.175 30.300 -0.106 0.000 0.850 364 R HN 0.424 nan 8.270 nan 0.000 0.433 365 L N -1.699 119.463 121.223 -0.102 0.000 2.286 365 L HA 0.333 4.672 4.340 -0.002 0.000 0.203 365 L C 0.983 177.868 176.870 0.025 0.000 1.068 365 L CA 0.371 55.198 54.840 -0.021 0.000 0.811 365 L CB 0.120 42.197 42.059 0.030 0.000 0.989 365 L HN 0.457 nan 8.230 nan 0.000 0.467 366 G N -1.028 107.796 108.800 0.040 0.000 2.357 366 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.643 366 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.643 366 G C -2.654 172.351 174.900 0.175 0.000 1.358 366 G CA -0.662 44.485 45.100 0.079 0.000 0.986 366 G HN -0.229 nan 8.290 nan 0.000 0.620 367 P HA -0.114 nan 4.420 nan 0.000 0.215 367 P C 1.175 178.578 177.300 0.171 0.000 1.163 367 P CA 1.500 64.694 63.100 0.157 0.000 0.894 367 P CB 0.082 31.838 31.700 0.093 0.000 0.791 368 N N -1.073 117.689 118.700 0.103 0.000 2.346 368 N HA 0.000 4.739 4.740 -0.002 0.000 0.225 368 N C 1.069 176.567 175.510 -0.021 0.000 1.144 368 N CA -0.067 52.990 53.050 0.013 0.000 0.837 368 N CB -0.570 37.917 38.487 -0.001 0.000 1.069 368 N HN 0.395 nan 8.380 nan 0.000 0.487 369 Y N -0.741 119.555 120.300 -0.006 0.000 2.446 369 Y HA -0.089 4.459 4.550 -0.002 0.000 0.287 369 Y C 1.533 177.402 175.900 -0.053 0.000 1.159 369 Y CA 0.825 58.908 58.100 -0.027 0.000 1.297 369 Y CB -0.548 37.901 38.460 -0.019 0.000 0.974 369 Y HN 0.028 nan 8.280 nan 0.000 0.557 370 L N 0.465 121.234 121.223 -0.756 0.000 2.552 370 L HA -0.062 4.277 4.340 -0.002 0.000 0.227 370 L C 1.835 178.561 176.870 -0.240 0.000 1.146 370 L CA 0.729 55.223 54.840 -0.577 0.000 0.858 370 L CB -0.298 41.397 42.059 -0.607 0.000 0.969 370 L HN 0.390 nan 8.230 nan 0.000 0.451 371 Q N -0.249 119.454 119.800 -0.161 0.000 2.360 371 Q HA 0.179 4.518 4.340 -0.002 0.000 0.202 371 Q C 0.331 176.306 176.000 -0.041 0.000 0.915 371 Q CA -0.020 55.735 55.803 -0.080 0.000 0.943 371 Q CB 0.599 29.302 28.738 -0.058 0.000 1.064 371 Q HN 0.461 nan 8.270 nan 0.000 0.511 372 I N 2.247 122.797 120.570 -0.034 0.000 2.588 372 I HA -0.017 4.152 4.170 -0.002 0.000 0.283 372 I C -1.515 174.595 176.117 -0.012 0.000 1.119 372 I CA -1.779 59.515 61.300 -0.009 0.000 1.419 372 I CB 0.663 38.665 38.000 0.004 0.000 1.394 372 I HN -0.104 nan 8.210 nan 0.000 0.562 373 P HA -0.263 nan 4.420 nan 0.000 0.216 373 P C 1.747 179.052 177.300 0.008 0.000 1.167 373 P CA 1.215 64.300 63.100 -0.025 0.000 0.933 373 P CB 0.101 31.768 31.700 -0.055 0.000 0.793 374 V N -0.628 119.297 119.914 0.018 0.000 2.546 374 V HA -0.230 3.889 4.120 -0.002 0.000 0.254 374 V C 1.835 178.005 176.094 0.127 0.000 1.076 374 V CA 2.057 64.415 62.300 0.097 0.000 1.087 374 V CB -1.018 30.861 31.823 0.094 0.000 0.674 374 V HN 0.142 nan 8.190 nan 0.000 0.470 375 N N -1.325 117.398 118.700 0.037 0.000 2.405 375 N HA 0.033 4.772 4.740 -0.002 0.000 0.175 375 N C 0.715 176.235 175.510 0.017 0.000 1.051 375 N CA 0.573 53.610 53.050 -0.022 0.000 0.899 375 N CB -0.236 38.211 38.487 -0.067 0.000 1.000 375 N HN 0.505 nan 8.380 nan 0.000 0.451 376 C N 4.019 123.357 119.300 0.063 0.000 2.642 376 C HA 0.156 4.615 4.460 -0.002 0.000 0.420 376 C C -1.852 173.239 174.990 0.170 0.000 1.349 376 C CA -1.136 57.922 59.018 0.067 0.000 1.821 376 C CB 0.198 27.975 27.740 0.062 0.000 2.637 376 C HN 0.259 nan 8.230 nan 0.000 0.605 377 P HA 0.125 nan 4.420 nan 0.000 0.219 377 P C -0.014 177.267 177.300 -0.032 0.000 1.832 377 P CA -0.041 63.080 63.100 0.035 0.000 1.014 377 P CB -0.615 31.066 31.700 -0.032 0.000 1.939 378 Y N 0.527 120.850 120.300 0.039 0.000 2.556 378 Y HA -0.030 4.519 4.550 -0.002 0.000 0.290 378 Y C 1.472 177.364 175.900 -0.014 0.000 1.149 378 Y CA 0.489 58.572 58.100 -0.028 0.000 1.329 378 Y CB -0.758 37.643 38.460 -0.098 0.000 0.975 378 Y HN -0.025 nan 8.280 nan 0.000 0.561 379 R N 1.041 121.270 120.500 -0.453 0.000 2.426 379 R HA 0.535 4.874 4.340 -0.002 0.000 0.263 379 R C -0.222 176.013 176.300 -0.107 0.000 0.961 379 R CA 0.534 56.480 56.100 -0.255 0.000 1.086 379 R CB 0.188 30.285 30.300 -0.339 0.000 1.186 379 R HN 0.430 nan 8.270 nan 0.000 0.537 380 A N 0.657 123.431 122.820 -0.076 0.000 2.569 380 A HA 0.598 4.916 4.320 -0.002 0.000 0.290 380 A C -1.171 176.396 177.584 -0.028 0.000 1.136 380 A CA -0.797 51.212 52.037 -0.046 0.000 0.710 380 A CB 1.498 20.466 19.000 -0.053 0.000 1.303 380 A HN 0.195 nan 8.150 nan 0.000 0.413 381 R N 0.838 121.322 120.500 -0.027 0.000 2.239 381 R HA 0.536 4.875 4.340 -0.002 0.000 0.332 381 R C -1.479 174.799 176.300 -0.037 0.000 0.988 381 R CA -0.252 55.832 56.100 -0.026 0.000 0.859 381 R CB 0.819 31.105 30.300 -0.023 0.000 1.148 381 R HN 0.476 nan 8.270 nan 0.000 0.482 382 V N 4.299 124.188 119.914 -0.041 0.000 2.421 382 V HA 0.374 4.493 4.120 -0.002 0.000 0.271 382 V C 0.131 176.183 176.094 -0.070 0.000 1.031 382 V CA 0.048 62.316 62.300 -0.054 0.000 1.032 382 V CB 0.690 32.479 31.823 -0.057 0.000 1.009 382 V HN 0.863 nan 8.190 nan 0.000 0.477 383 A N 5.618 128.390 122.820 -0.080 0.000 2.353 383 A HA 0.895 5.213 4.320 -0.002 0.000 0.299 383 A C -0.323 177.173 177.584 -0.146 0.000 1.089 383 A CA -0.627 51.338 52.037 -0.119 0.000 0.736 383 A CB 1.237 20.177 19.000 -0.100 0.000 1.195 383 A HN 1.012 nan 8.150 nan 0.000 0.447 384 N N -0.462 118.098 118.700 -0.233 0.000 3.387 384 N HA 0.301 5.040 4.740 -0.002 0.000 0.294 384 N C -1.176 174.064 175.510 -0.450 0.000 1.519 384 N CA -0.662 52.252 53.050 -0.228 0.000 0.875 384 N CB 0.238 38.688 38.487 -0.062 0.000 1.657 384 N HN 0.192 nan 8.380 nan 0.000 0.527 385 Y N -0.445 119.814 120.300 -0.069 0.000 2.756 385 Y HA 0.403 4.952 4.550 -0.002 0.000 0.300 385 Y C -0.043 175.858 175.900 0.002 0.000 1.113 385 Y CA -0.397 57.691 58.100 -0.020 0.000 1.291 385 Y CB -0.020 38.440 38.460 0.000 0.000 1.175 385 Y HN 0.234 nan 8.280 nan 0.000 0.534 386 Q N 1.474 121.294 119.800 0.032 0.000 2.243 386 Q HA 0.562 4.901 4.340 -0.002 0.000 0.252 386 Q C -0.187 175.819 176.000 0.009 0.000 0.909 386 Q CA -0.582 55.240 55.803 0.032 0.000 0.922 386 Q CB 1.542 30.286 28.738 0.010 0.000 1.215 386 Q HN 0.197 nan 8.270 nan 0.000 0.427 387 R N 2.069 122.584 120.500 0.025 0.000 2.707 387 R HA 0.342 4.681 4.340 -0.002 0.000 0.272 387 R C -0.780 175.532 176.300 0.020 0.000 1.011 387 R CA -0.617 55.492 56.100 0.016 0.000 0.893 387 R CB 1.403 31.718 30.300 0.026 0.000 1.233 387 R HN 0.719 nan 8.270 nan 0.000 0.464 388 D N 0.015 120.422 120.400 0.012 0.000 3.455 388 D HA -0.168 4.471 4.640 -0.002 0.000 0.216 388 D C 0.363 176.674 176.300 0.018 0.000 1.510 388 D CA 1.980 55.989 54.000 0.015 0.000 1.128 388 D CB -1.048 39.764 40.800 0.021 0.000 0.680 388 D HN 0.939 nan 8.370 nan 0.000 0.828 389 G N -0.822 107.992 108.800 0.024 0.000 2.690 389 G HA2 0.186 4.145 3.960 -0.002 0.000 0.686 389 G HA3 0.186 4.145 3.960 -0.002 0.000 0.686 389 G C -2.834 172.083 174.900 0.027 0.000 1.277 389 G CA -0.292 44.827 45.100 0.030 0.000 0.799 389 G HN 0.563 nan 8.290 nan 0.000 0.613 390 P HA 0.354 nan 4.420 nan 0.000 0.271 390 P C 0.724 178.041 177.300 0.028 0.000 1.218 390 P CA 0.099 63.217 63.100 0.028 0.000 0.780 390 P CB 0.578 32.297 31.700 0.030 0.000 0.901 391 M N -1.233 118.381 119.600 0.024 0.000 2.350 391 M HA -0.162 4.317 4.480 -0.002 0.000 0.190 391 M C -0.104 176.207 176.300 0.018 0.000 0.710 391 M CA 0.354 55.669 55.300 0.024 0.000 0.495 391 M CB -2.491 30.128 32.600 0.032 0.000 1.136 391 M HN 0.506 nan 8.290 nan 0.000 0.901 392 C N 3.413 122.720 119.300 0.012 0.000 2.281 392 C HA 0.566 5.025 4.460 -0.002 0.000 0.336 392 C C 0.898 175.887 174.990 -0.000 0.000 1.217 392 C CA -0.638 58.382 59.018 0.003 0.000 1.730 392 C CB -0.030 27.712 27.740 0.003 0.000 2.338 392 C HN 0.648 nan 8.230 nan 0.000 0.521 393 M N 5.345 124.941 119.600 -0.006 0.000 2.416 393 M HA 0.539 5.017 4.480 -0.002 0.000 0.227 393 M C 0.639 176.931 176.300 -0.014 0.000 1.063 393 M CA -0.514 54.782 55.300 -0.007 0.000 1.192 393 M CB -0.124 32.472 32.600 -0.007 0.000 1.274 393 M HN 0.799 nan 8.290 nan 0.000 0.645 394 M N 0.636 120.227 119.600 -0.015 0.000 7.319 394 M HA -0.307 4.172 4.480 -0.002 0.000 0.133 394 M C 0.414 176.703 176.300 -0.018 0.000 0.480 394 M CA 1.967 57.256 55.300 -0.019 0.000 1.311 394 M CB -1.064 31.521 32.600 -0.024 0.000 0.421 394 M HN 0.897 nan 8.290 nan 0.000 0.169 395 D N -0.473 119.915 120.400 -0.021 0.000 2.398 395 D HA 0.131 4.770 4.640 -0.002 0.000 0.210 395 D C 0.131 176.417 176.300 -0.022 0.000 1.094 395 D CA 0.891 54.879 54.000 -0.020 0.000 0.839 395 D CB -0.029 40.762 40.800 -0.016 0.000 0.963 395 D HN 0.562 nan 8.370 nan 0.000 0.506 396 N N 1.589 120.274 118.700 -0.025 0.000 2.758 396 N HA -0.238 4.501 4.740 -0.002 0.000 0.248 396 N C -0.652 174.835 175.510 -0.038 0.000 1.076 396 N CA 1.113 54.146 53.050 -0.027 0.000 0.696 396 N CB -1.372 37.105 38.487 -0.017 0.000 0.979 396 N HN 0.509 nan 8.380 nan 0.000 0.550 397 Q N -2.977 116.795 119.800 -0.048 0.000 2.480 397 Q HA -0.264 4.075 4.340 -0.002 0.000 0.265 397 Q C 1.190 177.158 176.000 -0.054 0.000 1.072 397 Q CA 1.428 57.193 55.803 -0.064 0.000 1.018 397 Q CB -1.965 26.715 28.738 -0.096 0.000 1.433 397 Q HN 0.970 nan 8.270 nan 0.000 0.513 398 G N -0.196 108.582 108.800 -0.037 0.000 2.652 398 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.318 398 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.318 398 G C 0.582 175.466 174.900 -0.027 0.000 1.295 398 G CA 0.561 45.644 45.100 -0.029 0.000 0.999 398 G HN 0.922 nan 8.290 nan 0.000 0.548 399 G N 0.475 109.260 108.800 -0.025 0.000 3.337 399 G HA2 0.651 4.610 3.960 -0.002 0.000 0.246 399 G HA3 0.651 4.610 3.960 -0.002 0.000 0.246 399 G C 0.739 175.624 174.900 -0.026 0.000 1.131 399 G CA 1.181 46.267 45.100 -0.023 0.000 0.773 399 G HN 1.768 nan 8.290 nan 0.000 0.544 400 A N 1.062 123.860 122.820 -0.036 0.000 2.507 400 A HA 0.471 4.790 4.320 -0.002 0.000 0.235 400 A C -1.927 175.644 177.584 -0.022 0.000 1.070 400 A CA -0.610 51.400 52.037 -0.044 0.000 0.768 400 A CB -0.032 18.914 19.000 -0.090 0.000 1.011 400 A HN 0.189 nan 8.150 nan 0.000 0.502 401 P HA 0.037 nan 4.420 nan 0.000 0.263 401 P C 0.077 177.467 177.300 0.150 0.000 1.195 401 P CA 0.285 63.442 63.100 0.095 0.000 0.762 401 P CB 0.164 31.903 31.700 0.064 0.000 0.799 402 N N 2.292 121.176 118.700 0.307 0.000 2.295 402 N HA 0.028 4.767 4.740 -0.002 0.000 0.221 402 N C -0.643 175.217 175.510 0.583 0.000 1.129 402 N CA -0.567 52.691 53.050 0.346 0.000 0.836 402 N CB -0.140 38.474 38.487 0.210 0.000 1.040 402 N HN 0.360 nan 8.380 nan 0.000 0.494 403 Y N -2.311 118.242 120.300 0.420 0.000 2.524 403 Y HA 0.615 5.164 4.550 -0.002 0.000 0.347 403 Y C -1.826 174.085 175.900 0.019 0.000 1.005 403 Y CA -2.176 56.048 58.100 0.207 0.000 1.025 403 Y CB 0.633 39.161 38.460 0.113 0.000 1.275 403 Y HN -0.034 nan 8.280 nan 0.000 0.460 404 Y N 5.018 125.045 120.300 -0.455 0.000 2.391 404 Y HA 0.749 5.298 4.550 -0.002 0.000 0.341 404 Y C -2.487 173.257 175.900 -0.259 0.000 0.965 404 Y CA -2.631 55.075 58.100 -0.656 0.000 1.067 404 Y CB 1.624 39.428 38.460 -1.092 0.000 1.199 404 Y HN 0.780 nan 8.280 nan 0.000 0.450 405 P HA 0.427 nan 4.420 nan 0.000 0.277 405 P C -1.809 175.266 177.300 -0.374 0.000 1.271 405 P CA -0.493 62.174 63.100 -0.722 0.000 0.795 405 P CB 1.464 32.754 31.700 -0.684 0.000 1.101 406 N N -3.174 115.337 118.700 -0.314 0.000 2.708 406 N HA 0.330 5.069 4.740 -0.002 0.000 0.257 406 N C -0.991 174.458 175.510 -0.102 0.000 1.373 406 N CA -0.907 52.008 53.050 -0.225 0.000 0.843 406 N CB 0.691 38.867 38.487 -0.518 0.000 1.503 406 N HN 0.071 nan 8.380 nan 0.000 0.504 407 S N -0.154 115.469 115.700 -0.129 0.000 2.537 407 S HA 0.313 4.782 4.470 -0.002 0.000 0.246 407 S C -0.810 173.395 174.600 -0.659 0.000 1.036 407 S CA -0.462 57.505 58.200 -0.387 0.000 1.041 407 S CB -0.946 61.981 63.200 -0.455 0.000 0.799 407 S HN 0.517 nan 8.310 nan 0.000 0.456 408 F N 0.900 120.844 119.950 -0.011 0.000 2.814 408 F HA 0.309 4.835 4.527 -0.002 0.000 0.326 408 F C 1.031 176.834 175.800 0.006 0.000 1.159 408 F CA -0.584 57.422 58.000 0.010 0.000 1.234 408 F CB -0.113 38.908 39.000 0.034 0.000 1.016 408 F HN 0.117 nan 8.300 nan 0.000 0.510 409 S N -0.115 115.644 115.700 0.098 0.000 3.261 409 S HA -0.210 4.259 4.470 -0.002 0.000 0.287 409 S C 0.917 175.568 174.600 0.084 0.000 1.281 409 S CA 0.287 58.531 58.200 0.073 0.000 1.053 409 S CB -1.734 61.503 63.200 0.062 0.000 1.251 409 S HN 0.617 nan 8.310 nan 0.000 0.659 410 A N 1.686 124.579 122.820 0.122 0.000 2.387 410 A HA 0.511 4.830 4.320 -0.002 0.000 0.251 410 A C -1.593 176.065 177.584 0.122 0.000 1.113 410 A CA -0.660 51.437 52.037 0.100 0.000 0.794 410 A CB -0.500 18.611 19.000 0.186 0.000 1.069 410 A HN 0.258 nan 8.150 nan 0.000 0.506 411 P HA 0.157 nan 4.420 nan 0.000 0.267 411 P C -0.581 176.811 177.300 0.153 0.000 1.201 411 P CA 0.485 63.615 63.100 0.050 0.000 0.775 411 P CB 0.324 31.982 31.700 -0.070 0.000 0.854 412 E N 0.266 120.517 120.200 0.085 0.000 2.299 412 E HA 0.247 4.596 4.350 -0.002 0.000 0.265 412 E C -0.122 176.523 176.600 0.074 0.000 0.911 412 E CA -0.833 55.615 56.400 0.080 0.000 0.789 412 E CB 1.170 30.903 29.700 0.054 0.000 1.246 412 E HN 0.631 nan 8.360 nan 0.000 0.427 413 H N 0.028 119.167 119.070 0.114 0.000 2.603 413 H HA 0.208 4.763 4.556 -0.002 0.000 0.370 413 H C -0.537 174.820 175.328 0.048 0.000 1.225 413 H CA -0.727 55.354 56.048 0.056 0.000 1.410 413 H CB 1.066 30.881 29.762 0.088 0.000 1.495 413 H HN 0.362 nan 8.280 nan 0.000 0.602 414 Q N 2.038 121.954 119.800 0.194 0.000 2.381 414 Q HA 0.202 4.541 4.340 -0.002 0.000 0.263 414 Q C -2.112 173.888 176.000 0.001 0.000 1.030 414 Q CA -2.270 53.588 55.803 0.092 0.000 0.772 414 Q CB 1.476 30.244 28.738 0.050 0.000 1.232 414 Q HN 0.564 nan 8.270 nan 0.000 0.476 415 P HA -0.118 nan 4.420 nan 0.000 0.228 415 P C 0.621 177.896 177.300 -0.043 0.000 1.151 415 P CA 0.934 63.983 63.100 -0.085 0.000 0.770 415 P CB 0.313 31.977 31.700 -0.059 0.000 0.786 416 S N -1.911 113.779 115.700 -0.017 0.000 2.575 416 S HA 0.328 4.797 4.470 -0.002 0.000 0.215 416 S C 1.537 176.130 174.600 -0.011 0.000 0.966 416 S CA 0.240 58.434 58.200 -0.011 0.000 0.911 416 S CB -0.351 62.847 63.200 -0.003 0.000 0.780 416 S HN 0.098 nan 8.310 nan 0.000 0.514 417 A N 0.699 123.510 122.820 -0.016 0.000 2.390 417 A HA 0.555 4.874 4.320 -0.002 0.000 0.232 417 A C 0.235 177.811 177.584 -0.012 0.000 1.233 417 A CA -0.449 51.580 52.037 -0.014 0.000 0.907 417 A CB -0.239 18.754 19.000 -0.013 0.000 0.967 417 A HN 0.425 nan 8.150 nan 0.000 0.512 418 L N 1.784 122.995 121.223 -0.020 0.000 2.513 418 L HA 0.198 4.537 4.340 -0.002 0.000 0.272 418 L C 0.193 177.070 176.870 0.012 0.000 1.187 418 L CA 0.110 54.940 54.840 -0.017 0.000 0.895 418 L CB -0.281 41.764 42.059 -0.023 0.000 1.147 418 L HN 0.230 nan 8.230 nan 0.000 0.483 419 E N 1.044 121.257 120.200 0.021 0.000 2.437 419 E HA -0.006 4.343 4.350 -0.002 0.000 0.263 419 E C -0.234 176.411 176.600 0.076 0.000 1.030 419 E CA -0.024 56.409 56.400 0.055 0.000 0.934 419 E CB 0.080 29.809 29.700 0.049 0.000 0.943 419 E HN 0.464 nan 8.360 nan 0.000 0.444 420 H N 2.540 121.628 119.070 0.030 0.000 2.886 420 H HA 0.053 4.608 4.556 -0.002 0.000 0.329 420 H C -0.577 174.785 175.328 0.057 0.000 1.044 420 H CA -0.257 55.807 56.048 0.026 0.000 1.456 420 H CB 0.437 30.214 29.762 0.024 0.000 1.464 420 H HN 0.174 nan 8.280 nan 0.000 0.573 421 R N 4.590 124.805 120.500 -0.474 0.000 2.254 421 R HA 0.303 4.642 4.340 -0.002 0.000 0.318 421 R C -0.271 175.740 176.300 -0.480 0.000 1.031 421 R CA -0.504 55.392 56.100 -0.340 0.000 0.905 421 R CB 0.600 30.815 30.300 -0.141 0.000 1.050 421 R HN 0.687 nan 8.270 nan 0.000 0.456 422 T N 1.403 115.855 114.554 -0.168 0.000 2.938 422 T HA 0.326 4.675 4.350 -0.002 0.000 0.285 422 T C -0.626 174.153 174.700 0.132 0.000 1.028 422 T CA -0.524 61.581 62.100 0.008 0.000 1.005 422 T CB 1.710 70.710 68.868 0.219 0.000 1.157 422 T HN 0.492 nan 8.240 nan 0.000 0.550 423 H N 0.215 119.235 119.070 -0.082 0.000 2.538 423 H HA 0.584 5.139 4.556 -0.002 0.000 0.353 423 H C -1.903 173.261 175.328 -0.274 0.000 1.109 423 H CA -0.709 55.315 56.048 -0.040 0.000 1.192 423 H CB 0.854 30.592 29.762 -0.039 0.000 1.555 423 H HN 0.417 nan 8.280 nan 0.000 0.518 424 F N 1.298 120.924 119.950 -0.541 0.000 2.588 424 F HA 0.389 4.915 4.527 -0.002 0.000 0.310 424 F C -0.012 175.485 175.800 -0.505 0.000 1.082 424 F CA -0.593 57.201 58.000 -0.344 0.000 0.929 424 F CB 2.426 41.325 39.000 -0.169 0.000 1.254 424 F HN 0.387 nan 8.300 nan 0.000 0.455 425 S N 0.786 116.446 115.700 -0.066 0.000 2.546 425 S HA 0.915 5.384 4.470 -0.002 0.000 0.274 425 S C -0.550 174.077 174.600 0.045 0.000 1.121 425 S CA 0.189 58.377 58.200 -0.019 0.000 0.887 425 S CB 1.700 64.951 63.200 0.083 0.000 1.094 425 S HN 1.486 nan 8.310 nan 0.000 0.474 426 G N 2.689 111.531 108.800 0.070 0.000 2.362 426 G HA2 0.167 4.126 3.960 -0.002 0.000 0.288 426 G HA3 0.167 4.126 3.960 -0.002 0.000 0.288 426 G C -2.161 172.839 174.900 0.166 0.000 1.305 426 G CA -0.823 44.342 45.100 0.109 0.000 0.910 426 G HN 0.636 nan 8.290 nan 0.000 0.518 427 D N -0.566 120.003 120.400 0.282 0.000 2.283 427 D HA 0.408 5.047 4.640 -0.002 0.000 0.248 427 D C 0.002 176.491 176.300 0.316 0.000 1.072 427 D CA -0.069 54.072 54.000 0.236 0.000 0.929 427 D CB 2.318 43.219 40.800 0.168 0.000 1.182 427 D HN 0.156 nan 8.370 nan 0.000 0.433 428 V N 3.064 123.070 119.914 0.153 0.000 2.322 428 V HA 0.129 4.248 4.120 -0.002 0.000 0.258 428 V C 0.263 176.365 176.094 0.013 0.000 1.074 428 V CA 0.311 62.690 62.300 0.132 0.000 0.909 428 V CB 0.012 31.869 31.823 0.057 0.000 1.090 428 V HN 0.508 nan 8.190 nan 0.000 0.486 429 Q N 4.012 123.768 119.800 -0.074 0.000 2.685 429 Q HA 0.565 4.904 4.340 -0.002 0.000 0.301 429 Q C -0.849 174.901 176.000 -0.416 0.000 0.924 429 Q CA -1.231 54.366 55.803 -0.343 0.000 0.755 429 Q CB 1.686 30.121 28.738 -0.505 0.000 1.470 429 Q HN 0.411 nan 8.270 nan 0.000 0.434 430 R N 1.059 121.378 120.500 -0.302 0.000 2.878 430 R HA 0.213 4.552 4.340 -0.002 0.000 0.239 430 R C -0.922 175.271 176.300 -0.179 0.000 1.515 430 R CA -0.065 55.947 56.100 -0.147 0.000 1.210 430 R CB -0.671 29.581 30.300 -0.079 0.000 1.209 430 R HN 0.286 nan 8.270 nan 0.000 0.610 431 F N 1.493 121.457 119.950 0.023 0.000 2.541 431 F HA -0.014 4.512 4.527 -0.002 0.000 0.378 431 F C 1.240 177.061 175.800 0.035 0.000 1.068 431 F CA -0.399 57.619 58.000 0.031 0.000 1.199 431 F CB 0.096 39.119 39.000 0.039 0.000 1.091 431 F HN 0.354 nan 8.300 nan 0.000 0.555 432 N N 1.416 120.214 118.700 0.163 0.000 2.475 432 N HA 0.089 4.828 4.740 -0.002 0.000 0.267 432 N C 0.308 175.894 175.510 0.127 0.000 1.169 432 N CA 0.234 53.353 53.050 0.114 0.000 0.947 432 N CB 0.657 39.187 38.487 0.072 0.000 1.061 432 N HN 0.550 nan 8.380 nan 0.000 0.466 433 S N 1.672 117.436 115.700 0.107 0.000 2.701 433 S HA 0.257 4.726 4.470 -0.002 0.000 0.242 433 S C 1.312 175.955 174.600 0.072 0.000 1.025 433 S CA -0.108 58.151 58.200 0.098 0.000 1.016 433 S CB 0.245 63.510 63.200 0.108 0.000 0.977 433 S HN 0.571 nan 8.310 nan 0.000 0.546 434 A N 2.603 125.458 122.820 0.058 0.000 2.178 434 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 434 A C 1.108 178.708 177.584 0.026 0.000 1.157 434 A CA 0.827 52.884 52.037 0.034 0.000 0.689 434 A CB -0.360 18.654 19.000 0.023 0.000 0.787 434 A HN 0.626 nan 8.150 nan 0.000 0.465 435 N N 0.369 119.092 118.700 0.039 0.000 2.480 435 N HA 0.116 4.855 4.740 -0.002 0.000 0.281 435 N C -1.269 174.270 175.510 0.048 0.000 1.381 435 N CA -0.120 52.950 53.050 0.034 0.000 0.903 435 N CB 0.466 38.969 38.487 0.026 0.000 1.274 435 N HN 0.192 nan 8.380 nan 0.000 0.505 436 D N 1.512 121.946 120.400 0.057 0.000 3.085 436 D HA 0.051 4.690 4.640 -0.002 0.000 0.243 436 D C -0.492 175.860 176.300 0.087 0.000 1.232 436 D CA 0.096 54.144 54.000 0.081 0.000 0.913 436 D CB -0.363 40.494 40.800 0.094 0.000 1.108 436 D HN 0.158 nan 8.370 nan 0.000 0.468 437 D N 1.277 121.719 120.400 0.071 0.000 4.478 437 D HA -0.178 4.461 4.640 -0.002 0.000 0.238 437 D C -0.643 175.662 176.300 0.008 0.000 1.056 437 D CA 0.260 54.301 54.000 0.068 0.000 1.245 437 D CB -0.446 40.451 40.800 0.161 0.000 0.794 437 D HN 0.173 nan 8.370 nan 0.000 0.394 438 N N 2.720 121.412 118.700 -0.013 0.000 2.321 438 N HA 0.166 4.905 4.740 -0.002 0.000 0.242 438 N C 1.169 176.646 175.510 -0.055 0.000 1.141 438 N CA 0.634 53.656 53.050 -0.047 0.000 0.864 438 N CB 0.853 39.312 38.487 -0.046 0.000 1.100 438 N HN 0.442 nan 8.380 nan 0.000 0.510 439 V N -5.145 114.743 119.914 -0.042 0.000 3.245 439 V HA 0.134 4.253 4.120 -0.002 0.000 0.246 439 V C 1.783 177.868 176.094 -0.015 0.000 1.487 439 V CA 0.183 62.472 62.300 -0.017 0.000 1.154 439 V CB -0.107 31.725 31.823 0.016 0.000 0.971 439 V HN -0.074 nan 8.190 nan 0.000 0.443 440 T N 1.261 115.814 114.554 -0.001 0.000 2.516 440 T HA -0.295 4.054 4.350 -0.002 0.000 0.261 440 T C 1.892 176.567 174.700 -0.042 0.000 1.130 440 T CA 2.910 65.032 62.100 0.037 0.000 1.193 440 T CB -0.547 68.428 68.868 0.180 0.000 0.864 440 T HN 0.600 nan 8.240 nan 0.000 0.410 441 Q N 0.232 119.904 119.800 -0.215 0.000 2.234 441 Q HA -0.089 4.250 4.340 -0.002 0.000 0.206 441 Q C 2.562 178.357 176.000 -0.341 0.000 0.980 441 Q CA 1.081 56.680 55.803 -0.340 0.000 0.869 441 Q CB -0.461 27.887 28.738 -0.651 0.000 0.912 441 Q HN 0.377 nan 8.270 nan 0.000 0.436 442 V N 0.659 120.389 119.914 -0.307 0.000 2.358 442 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 442 V C 2.309 178.528 176.094 0.208 0.000 1.047 442 V CA 1.831 64.120 62.300 -0.018 0.000 1.035 442 V CB -0.557 31.292 31.823 0.043 0.000 0.658 442 V HN 0.301 nan 8.190 nan 0.000 0.452 443 R N 0.003 120.582 120.500 0.131 0.000 2.081 443 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 443 R C 2.346 178.729 176.300 0.138 0.000 1.131 443 R CA 2.020 58.213 56.100 0.156 0.000 0.960 443 R CB -0.456 29.906 30.300 0.104 0.000 0.856 443 R HN 0.505 nan 8.270 nan 0.000 0.436 444 T N 0.590 115.210 114.554 0.109 0.000 2.881 444 T HA -0.156 4.193 4.350 -0.002 0.000 0.270 444 T C 1.176 175.965 174.700 0.149 0.000 1.068 444 T CA 1.257 63.416 62.100 0.100 0.000 1.131 444 T CB -0.270 68.654 68.868 0.093 0.000 0.871 444 T HN 0.237 nan 8.240 nan 0.000 0.479 445 F N 0.613 120.605 119.950 0.070 0.000 2.098 445 F HA 0.028 4.554 4.527 -0.002 0.000 0.294 445 F C 2.043 177.882 175.800 0.065 0.000 1.107 445 F CA 0.502 58.561 58.000 0.099 0.000 1.234 445 F CB -0.592 38.525 39.000 0.195 0.000 1.002 445 F HN 0.150 nan 8.300 nan 0.000 0.472 446 Y N 0.214 120.483 120.300 -0.051 0.000 2.403 446 Y HA -0.131 4.418 4.550 -0.002 0.000 0.291 446 Y C 1.614 177.335 175.900 -0.298 0.000 1.143 446 Y CA 1.719 59.656 58.100 -0.272 0.000 1.257 446 Y CB -0.004 38.328 38.460 -0.213 0.000 0.984 446 Y HN 0.118 nan 8.280 nan 0.000 0.550 447 L N -1.402 119.743 121.223 -0.130 0.000 2.435 447 L HA 0.031 4.370 4.340 -0.002 0.000 0.195 447 L C 2.130 178.895 176.870 -0.174 0.000 1.072 447 L CA 0.270 54.999 54.840 -0.186 0.000 0.833 447 L CB -0.244 41.741 42.059 -0.123 0.000 1.081 447 L HN -0.162 nan 8.230 nan 0.000 0.485 448 K N 0.193 120.527 120.400 -0.109 0.000 2.166 448 K HA 0.089 4.408 4.320 -0.002 0.000 0.201 448 K C 1.947 178.486 176.600 -0.102 0.000 1.052 448 K CA 0.851 57.089 56.287 -0.083 0.000 0.969 448 K CB 0.077 32.562 32.500 -0.025 0.000 0.761 448 K HN 0.110 nan 8.250 nan 0.000 0.459 449 V N 1.548 121.387 119.914 -0.126 0.000 2.719 449 V HA -0.018 4.101 4.120 -0.002 0.000 0.252 449 V C 1.595 177.527 176.094 -0.269 0.000 1.065 449 V CA 0.871 63.087 62.300 -0.140 0.000 1.086 449 V CB -0.360 31.441 31.823 -0.036 0.000 0.700 449 V HN 0.045 nan 8.190 nan 0.000 0.467 450 L N 0.617 121.593 121.223 -0.412 0.000 2.397 450 L HA 0.519 4.858 4.340 -0.002 0.000 0.266 450 L C -0.194 176.485 176.870 -0.319 0.000 1.040 450 L CA -0.645 53.941 54.840 -0.422 0.000 0.800 450 L CB 1.204 42.894 42.059 -0.615 0.000 1.324 450 L HN 0.389 nan 8.230 nan 0.000 0.469 451 N N -2.441 116.085 118.700 -0.289 0.000 2.571 451 N HA 0.206 4.945 4.740 -0.002 0.000 0.273 451 N C 0.070 175.435 175.510 -0.242 0.000 1.340 451 N CA -0.781 52.133 53.050 -0.228 0.000 0.789 451 N CB 0.752 39.146 38.487 -0.156 0.000 1.514 451 N HN 0.346 nan 8.380 nan 0.000 0.499 452 E N 0.415 120.500 120.200 -0.192 0.000 2.065 452 E HA -0.302 4.047 4.350 -0.002 0.000 0.201 452 E C 1.025 177.537 176.600 -0.148 0.000 1.016 452 E CA 1.573 57.870 56.400 -0.171 0.000 0.818 452 E CB -0.253 29.379 29.700 -0.115 0.000 0.749 452 E HN 0.856 nan 8.360 nan 0.000 0.453 453 E N 0.579 120.709 120.200 -0.117 0.000 2.108 453 E HA -0.295 4.054 4.350 -0.002 0.000 0.203 453 E C 2.075 178.612 176.600 -0.105 0.000 1.022 453 E CA 1.868 58.213 56.400 -0.092 0.000 0.823 453 E CB 0.021 29.674 29.700 -0.078 0.000 0.744 453 E HN 0.326 nan 8.360 nan 0.000 0.456 454 Q N -0.237 119.477 119.800 -0.142 0.000 1.994 454 Q HA -0.093 4.246 4.340 -0.002 0.000 0.198 454 Q C 2.366 178.254 176.000 -0.186 0.000 0.976 454 Q CA 1.346 57.056 55.803 -0.157 0.000 0.828 454 Q CB -0.154 28.463 28.738 -0.202 0.000 0.894 454 Q HN 0.201 nan 8.270 nan 0.000 0.432 455 R N 0.907 121.224 120.500 -0.304 0.000 2.204 455 R HA -0.216 4.123 4.340 -0.002 0.000 0.253 455 R C 2.211 178.413 176.300 -0.163 0.000 1.172 455 R CA 1.487 57.359 56.100 -0.381 0.000 0.994 455 R CB -0.283 29.656 30.300 -0.603 0.000 0.874 455 R HN 0.179 nan 8.270 nan 0.000 0.462 456 K N 0.854 121.183 120.400 -0.118 0.000 2.103 456 K HA -0.100 4.219 4.320 -0.002 0.000 0.204 456 K C 2.016 178.607 176.600 -0.014 0.000 1.052 456 K CA 0.995 57.251 56.287 -0.052 0.000 0.945 456 K CB 0.139 32.608 32.500 -0.052 0.000 0.722 456 K HN 0.108 nan 8.250 nan 0.000 0.443 457 R N 0.439 120.930 120.500 -0.017 0.000 2.075 457 R HA -0.078 4.261 4.340 -0.002 0.000 0.226 457 R C 2.461 178.807 176.300 0.075 0.000 1.114 457 R CA 1.007 57.123 56.100 0.028 0.000 0.972 457 R CB -0.478 29.832 30.300 0.017 0.000 0.869 457 R HN 0.190 nan 8.270 nan 0.000 0.437 458 L N 0.975 122.237 121.223 0.065 0.000 1.971 458 L HA -0.222 4.117 4.340 -0.002 0.000 0.215 458 L C 2.067 179.017 176.870 0.133 0.000 1.072 458 L CA 1.880 56.807 54.840 0.145 0.000 0.758 458 L CB -0.793 41.339 42.059 0.122 0.000 0.889 458 L HN 0.142 nan 8.230 nan 0.000 0.433 459 C N -0.282 119.070 119.300 0.088 0.000 2.422 459 C HA -0.073 4.386 4.460 -0.002 0.000 0.286 459 C C 2.558 177.573 174.990 0.042 0.000 1.412 459 C CA 0.823 59.871 59.018 0.050 0.000 1.786 459 C CB -1.383 26.401 27.740 0.074 0.000 1.835 459 C HN 0.646 nan 8.230 nan 0.000 0.533 460 E N 0.953 121.199 120.200 0.078 0.000 2.122 460 E HA -0.078 4.271 4.350 -0.002 0.000 0.190 460 E C 1.826 178.528 176.600 0.170 0.000 0.977 460 E CA 0.591 57.059 56.400 0.113 0.000 0.820 460 E CB 0.038 29.792 29.700 0.089 0.000 0.770 460 E HN 0.581 nan 8.360 nan 0.000 0.462 461 N N 0.409 119.225 118.700 0.194 0.000 2.270 461 N HA -0.068 4.671 4.740 -0.002 0.000 0.181 461 N C 1.781 177.484 175.510 0.321 0.000 1.016 461 N CA 0.776 54.020 53.050 0.325 0.000 0.870 461 N CB 0.076 38.827 38.487 0.440 0.000 0.979 461 N HN 0.218 nan 8.380 nan 0.000 0.431 462 I N 0.924 121.503 120.570 0.014 0.000 2.286 462 I HA -0.136 4.033 4.170 -0.002 0.000 0.245 462 I C 2.258 178.240 176.117 -0.225 0.000 1.104 462 I CA 0.650 61.713 61.300 -0.395 0.000 1.397 462 I CB -0.248 37.447 38.000 -0.508 0.000 1.072 462 I HN 0.028 nan 8.210 nan 0.000 0.417 463 A N 1.014 123.781 122.820 -0.088 0.000 1.933 463 A HA -0.124 4.195 4.320 -0.002 0.000 0.218 463 A C 2.416 179.972 177.584 -0.046 0.000 1.175 463 A CA 1.803 53.834 52.037 -0.010 0.000 0.628 463 A CB -1.393 17.731 19.000 0.207 0.000 0.814 463 A HN 0.460 nan 8.150 nan 0.000 0.444 464 G N -1.359 107.478 108.800 0.062 0.000 2.469 464 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.219 464 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.219 464 G C 1.567 176.429 174.900 -0.063 0.000 1.150 464 G CA 1.410 46.453 45.100 -0.095 0.000 0.763 464 G HN 0.808 nan 8.290 nan 0.000 0.561 465 H N -0.829 118.269 119.070 0.047 0.000 2.344 465 H HA 0.080 4.635 4.556 -0.002 0.000 0.307 465 H C 2.482 177.841 175.328 0.051 0.000 1.057 465 H CA 0.552 56.718 56.048 0.196 0.000 1.373 465 H CB 0.044 30.164 29.762 0.597 0.000 1.421 465 H HN 0.182 nan 8.280 nan 0.000 0.532 466 L N 2.716 123.765 121.223 -0.291 0.000 2.189 466 L HA -0.225 4.114 4.340 -0.002 0.000 0.214 466 L C 2.361 178.933 176.870 -0.497 0.000 1.097 466 L CA 2.069 56.309 54.840 -1.001 0.000 0.764 466 L CB -0.773 40.457 42.059 -1.383 0.000 0.900 466 L HN 0.409 nan 8.230 nan 0.000 0.436 467 K N -1.522 118.686 120.400 -0.320 0.000 2.218 467 K HA -0.203 4.116 4.320 -0.002 0.000 0.205 467 K C 1.137 177.641 176.600 -0.159 0.000 1.046 467 K CA 1.804 57.946 56.287 -0.242 0.000 0.933 467 K CB -0.576 31.662 32.500 -0.438 0.000 0.728 467 K HN 0.359 nan 8.250 nan 0.000 0.454 468 D N 1.088 121.426 120.400 -0.102 0.000 2.349 468 D HA 0.075 4.714 4.640 -0.002 0.000 0.224 468 D C 0.117 176.404 176.300 -0.021 0.000 1.029 468 D CA 0.461 54.447 54.000 -0.024 0.000 0.879 468 D CB 0.374 41.213 40.800 0.065 0.000 0.906 468 D HN 0.422 nan 8.370 nan 0.000 0.528 469 A N 0.660 123.427 122.820 -0.088 0.000 2.310 469 A HA 0.254 4.573 4.320 -0.002 0.000 0.299 469 A C 0.510 178.007 177.584 -0.145 0.000 1.147 469 A CA -0.541 51.438 52.037 -0.097 0.000 0.818 469 A CB 0.804 19.731 19.000 -0.121 0.000 1.096 469 A HN -0.016 nan 8.150 nan 0.000 0.495 470 Q N 0.800 120.506 119.800 -0.158 0.000 2.352 470 Q HA -0.061 4.278 4.340 -0.002 0.000 0.326 470 Q C 0.798 176.678 176.000 -0.199 0.000 1.135 470 Q CA 0.171 55.891 55.803 -0.139 0.000 1.000 470 Q CB 0.272 28.944 28.738 -0.111 0.000 1.237 470 Q HN 0.735 nan 8.270 nan 0.000 0.409 471 L N 1.845 123.038 121.223 -0.050 0.000 2.013 471 L HA -0.280 4.059 4.340 -0.002 0.000 0.212 471 L C 2.234 179.089 176.870 -0.024 0.000 1.073 471 L CA 1.769 56.593 54.840 -0.026 0.000 0.753 471 L CB -0.571 41.513 42.059 0.042 0.000 0.890 471 L HN 0.783 nan 8.230 nan 0.000 0.432 472 F N -0.422 119.525 119.950 -0.004 0.000 2.202 472 F HA -0.201 4.325 4.527 -0.002 0.000 0.301 472 F C 2.079 177.878 175.800 -0.002 0.000 1.082 472 F CA 1.238 59.236 58.000 -0.003 0.000 1.313 472 F CB -0.828 38.173 39.000 0.001 0.000 1.024 472 F HN -0.056 nan 8.300 nan 0.000 0.495 473 I N 0.733 120.787 120.570 -0.859 0.000 2.233 473 I HA -0.240 3.929 4.170 -0.002 0.000 0.243 473 I C 2.587 178.554 176.117 -0.249 0.000 1.093 473 I CA 1.389 62.322 61.300 -0.613 0.000 1.380 473 I CB -0.717 36.884 38.000 -0.665 0.000 1.067 473 I HN 0.250 nan 8.210 nan 0.000 0.413 474 Q N 0.999 120.658 119.800 -0.236 0.000 2.061 474 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 474 Q C 2.167 178.105 176.000 -0.103 0.000 0.984 474 Q CA 1.426 57.120 55.803 -0.183 0.000 0.846 474 Q CB -0.330 28.308 28.738 -0.168 0.000 0.902 474 Q HN 0.461 nan 8.270 nan 0.000 0.421 475 K N 1.114 121.477 120.400 -0.061 0.000 2.034 475 K HA -0.253 4.066 4.320 -0.002 0.000 0.214 475 K C 2.145 178.732 176.600 -0.022 0.000 1.051 475 K CA 1.777 58.053 56.287 -0.017 0.000 0.931 475 K CB -0.217 32.301 32.500 0.030 0.000 0.715 475 K HN -0.002 nan 8.250 nan 0.000 0.446 476 K N 0.673 121.065 120.400 -0.015 0.000 2.074 476 K HA -0.178 4.141 4.320 -0.002 0.000 0.209 476 K C 1.908 178.463 176.600 -0.075 0.000 1.048 476 K CA 1.582 57.858 56.287 -0.019 0.000 0.926 476 K CB -0.220 32.289 32.500 0.016 0.000 0.713 476 K HN 0.212 nan 8.250 nan 0.000 0.444 477 A N 0.002 122.768 122.820 -0.090 0.000 1.873 477 A HA -0.069 4.250 4.320 -0.002 0.000 0.215 477 A C 2.292 179.768 177.584 -0.180 0.000 1.186 477 A CA 1.610 53.545 52.037 -0.170 0.000 0.616 477 A CB -0.727 18.221 19.000 -0.087 0.000 0.823 477 A HN 0.135 nan 8.150 nan 0.000 0.442 478 V N 0.950 120.859 119.914 -0.009 0.000 2.332 478 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 478 V C 2.604 178.698 176.094 0.001 0.000 1.055 478 V CA 2.603 64.956 62.300 0.088 0.000 1.038 478 V CB -0.796 31.041 31.823 0.023 0.000 0.651 478 V HN 0.774 nan 8.190 nan 0.000 0.450 479 K N 1.389 121.758 120.400 -0.051 0.000 2.034 479 K HA -0.247 4.072 4.320 -0.002 0.000 0.214 479 K C 1.797 178.333 176.600 -0.106 0.000 1.051 479 K CA 2.357 58.607 56.287 -0.062 0.000 0.931 479 K CB -0.680 31.788 32.500 -0.054 0.000 0.715 479 K HN 0.463 nan 8.250 nan 0.000 0.446 480 N N -0.419 118.161 118.700 -0.201 0.000 2.205 480 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 480 N C 1.661 176.986 175.510 -0.309 0.000 1.015 480 N CA 1.354 54.236 53.050 -0.279 0.000 0.862 480 N CB -0.275 37.974 38.487 -0.397 0.000 0.986 480 N HN 0.189 nan 8.380 nan 0.000 0.429 481 F N 1.577 121.374 119.950 -0.255 0.000 2.146 481 F HA -0.008 4.518 4.527 -0.002 0.000 0.298 481 F C 2.613 178.238 175.800 -0.293 0.000 1.096 481 F CA 0.579 58.302 58.000 -0.460 0.000 1.275 481 F CB -0.763 37.838 39.000 -0.665 0.000 1.008 481 F HN -0.066 nan 8.300 nan 0.000 0.480 482 S N -0.172 115.526 115.700 -0.003 0.000 2.383 482 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 482 S C 1.495 176.088 174.600 -0.012 0.000 1.030 482 S CA 1.595 59.784 58.200 -0.018 0.000 1.002 482 S CB -0.533 62.648 63.200 -0.031 0.000 0.829 482 S HN 0.353 nan 8.310 nan 0.000 0.467 483 D N 0.635 121.020 120.400 -0.026 0.000 2.265 483 D HA -0.061 4.578 4.640 -0.002 0.000 0.208 483 D C 1.676 177.993 176.300 0.028 0.000 0.977 483 D CA 0.572 54.565 54.000 -0.012 0.000 0.871 483 D CB -0.075 40.702 40.800 -0.039 0.000 0.925 483 D HN 0.220 nan 8.370 nan 0.000 0.485 484 V N -1.184 118.762 119.914 0.054 0.000 2.500 484 V HA 0.029 4.148 4.120 -0.002 0.000 0.243 484 V C 0.250 176.476 176.094 0.220 0.000 1.039 484 V CA 0.739 63.117 62.300 0.130 0.000 1.053 484 V CB -0.082 31.858 31.823 0.194 0.000 0.695 484 V HN 0.265 nan 8.190 nan 0.000 0.463 485 H N -1.943 117.156 119.070 0.049 0.000 3.156 485 H HA 0.275 4.830 4.556 -0.002 0.000 0.319 485 H C -2.539 172.806 175.328 0.028 0.000 1.067 485 H CA -1.060 55.008 56.048 0.033 0.000 1.417 485 H CB 1.904 31.667 29.762 0.002 0.000 2.050 485 H HN -0.184 nan 8.280 nan 0.000 0.473 486 P HA -0.231 nan 4.420 nan 0.000 0.215 486 P C 1.425 178.575 177.300 -0.250 0.000 1.163 486 P CA 1.942 64.858 63.100 -0.307 0.000 0.894 486 P CB 0.329 31.843 31.700 -0.309 0.000 0.791 487 E N -1.811 118.150 120.200 -0.397 0.000 2.114 487 E HA -0.288 4.061 4.350 -0.002 0.000 0.199 487 E C 1.939 178.605 176.600 0.109 0.000 1.008 487 E CA 1.213 57.602 56.400 -0.018 0.000 0.810 487 E CB -0.546 29.306 29.700 0.253 0.000 0.739 487 E HN 0.109 nan 8.360 nan 0.000 0.456 488 Y N 0.668 120.887 120.300 -0.136 0.000 2.014 488 Y HA -0.178 4.371 4.550 -0.002 0.000 0.270 488 Y C 2.422 178.212 175.900 -0.184 0.000 1.145 488 Y CA 1.884 59.776 58.100 -0.347 0.000 1.106 488 Y CB -1.154 36.905 38.460 -0.669 0.000 0.968 488 Y HN 0.136 nan 8.280 nan 0.000 0.484 489 G N -1.198 107.628 108.800 0.043 0.000 2.469 489 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.220 489 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.220 489 G C 1.870 176.771 174.900 0.002 0.000 1.136 489 G CA 1.383 46.485 45.100 0.003 0.000 0.759 489 G HN 0.479 nan 8.290 nan 0.000 0.562 490 S N 0.620 116.326 115.700 0.010 0.000 2.343 490 S HA -0.098 4.371 4.470 -0.002 0.000 0.219 490 S C 2.352 176.960 174.600 0.012 0.000 1.033 490 S CA 1.163 59.366 58.200 0.004 0.000 1.014 490 S CB -0.318 62.882 63.200 0.000 0.000 0.915 490 S HN 0.463 nan 8.310 nan 0.000 0.435 491 R N 0.804 121.330 120.500 0.044 0.000 2.119 491 R HA -0.122 4.217 4.340 -0.002 0.000 0.246 491 R C 2.237 178.544 176.300 0.011 0.000 1.146 491 R CA 1.652 57.777 56.100 0.041 0.000 0.962 491 R CB -0.773 29.581 30.300 0.091 0.000 0.863 491 R HN 0.408 nan 8.270 nan 0.000 0.442 492 I N 0.423 120.990 120.570 -0.006 0.000 2.163 492 I HA -0.267 3.902 4.170 -0.002 0.000 0.240 492 I C 2.765 178.856 176.117 -0.043 0.000 1.081 492 I CA 1.154 62.416 61.300 -0.063 0.000 1.353 492 I CB -0.294 37.589 38.000 -0.195 0.000 1.054 492 I HN 0.121 nan 8.210 nan 0.000 0.407 493 Q N 1.465 121.245 119.800 -0.034 0.000 2.014 493 Q HA -0.228 4.111 4.340 -0.002 0.000 0.207 493 Q C 2.159 178.147 176.000 -0.020 0.000 0.993 493 Q CA 2.720 58.508 55.803 -0.024 0.000 0.850 493 Q CB -0.575 28.153 28.738 -0.017 0.000 0.916 493 Q HN 0.478 nan 8.270 nan 0.000 0.417 494 A N 0.266 123.073 122.820 -0.021 0.000 1.849 494 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 494 A C 2.069 179.624 177.584 -0.048 0.000 1.202 494 A CA 1.810 53.830 52.037 -0.029 0.000 0.629 494 A CB -1.263 17.721 19.000 -0.025 0.000 0.834 494 A HN 0.500 nan 8.150 nan 0.000 0.447 495 L N -1.283 119.908 121.223 -0.052 0.000 2.351 495 L HA -0.126 4.213 4.340 -0.002 0.000 0.220 495 L C 2.081 178.896 176.870 -0.090 0.000 1.127 495 L CA 1.507 56.289 54.840 -0.096 0.000 0.786 495 L CB -0.472 41.554 42.059 -0.054 0.000 0.914 495 L HN 0.386 nan 8.230 nan 0.000 0.443 496 L N -1.185 120.040 121.223 0.003 0.000 2.102 496 L HA -0.049 4.290 4.340 -0.002 0.000 0.202 496 L C 2.044 178.949 176.870 0.057 0.000 1.076 496 L CA 1.426 56.325 54.840 0.099 0.000 0.761 496 L CB -0.734 41.343 42.059 0.030 0.000 0.921 496 L HN 0.200 nan 8.230 nan 0.000 0.444 497 D N -0.168 120.233 120.400 0.001 0.000 2.190 497 D HA -0.267 4.372 4.640 -0.002 0.000 0.200 497 D C 2.052 178.338 176.300 -0.023 0.000 0.992 497 D CA 1.155 55.151 54.000 -0.006 0.000 0.854 497 D CB 0.008 40.798 40.800 -0.017 0.000 0.936 497 D HN 0.350 nan 8.370 nan 0.000 0.462 498 K N -0.438 119.913 120.400 -0.082 0.000 2.097 498 K HA -0.168 4.151 4.320 -0.002 0.000 0.205 498 K C 1.986 178.507 176.600 -0.133 0.000 1.050 498 K CA 0.802 57.003 56.287 -0.144 0.000 0.938 498 K CB -0.085 32.263 32.500 -0.253 0.000 0.718 498 K HN 0.062 nan 8.250 nan 0.000 0.442 499 Y N 1.517 121.806 120.300 -0.018 0.000 2.181 499 Y HA -0.090 4.459 4.550 -0.002 0.000 0.288 499 Y C 0.821 176.713 175.900 -0.013 0.000 1.146 499 Y CA 0.899 58.990 58.100 -0.015 0.000 1.164 499 Y CB -0.207 38.239 38.460 -0.022 0.000 0.982 499 Y HN 0.059 nan 8.280 nan 0.000 0.515 500 N N 2.563 121.344 118.700 0.137 0.000 2.971 500 N HA -0.035 4.704 4.740 -0.002 0.000 0.294 500 N C -0.128 175.409 175.510 0.046 0.000 1.210 500 N CA 0.271 53.367 53.050 0.075 0.000 1.157 500 N CB -0.345 38.176 38.487 0.057 0.000 1.450 500 N HN 0.256 nan 8.380 nan 0.000 0.527 501 E N 0.000 120.230 120.200 0.050 0.000 2.725 501 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 501 E CA 0.000 56.417 56.400 0.029 0.000 0.976 501 E CB 0.000 29.721 29.700 0.034 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440