REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1th4_1_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 0.000 175.536 175.510 0.044 0.000 1.280 3 N CA 0.000 53.070 53.050 0.034 0.000 0.885 3 N CB 0.000 38.516 38.487 0.049 0.000 1.341 4 R N 0.080 120.608 120.500 0.046 0.000 2.722 4 R HA 0.397 4.735 4.340 -0.003 0.000 0.210 4 R C 0.146 176.493 176.300 0.079 0.000 1.453 4 R CA -0.651 55.480 56.100 0.051 0.000 0.964 4 R CB -0.202 30.120 30.300 0.037 0.000 2.311 4 R HN 0.440 nan 8.270 nan 0.000 0.517 5 D N 0.907 121.354 120.400 0.079 0.000 2.382 5 D HA 0.024 4.663 4.640 -0.003 0.000 0.245 5 D C -1.787 174.605 176.300 0.154 0.000 1.120 5 D CA -1.514 52.550 54.000 0.108 0.000 0.890 5 D CB 0.719 41.577 40.800 0.097 0.000 1.201 5 D HN 0.096 nan 8.370 nan 0.000 0.433 6 P HA -0.180 nan 4.420 nan 0.000 0.218 6 P C 1.189 178.705 177.300 0.361 0.000 1.146 6 P CA 2.163 65.458 63.100 0.324 0.000 0.820 6 P CB 0.086 31.963 31.700 0.296 0.000 0.778 7 A N -1.054 121.901 122.820 0.225 0.000 1.897 7 A HA -0.126 4.192 4.320 -0.003 0.000 0.215 7 A C 2.358 179.874 177.584 -0.114 0.000 1.181 7 A CA 1.902 53.849 52.037 -0.150 0.000 0.620 7 A CB -1.316 17.560 19.000 -0.207 0.000 0.821 7 A HN 0.123 nan 8.150 nan 0.000 0.443 8 S N 0.378 116.071 115.700 -0.012 0.000 2.355 8 S HA -0.112 4.356 4.470 -0.003 0.000 0.222 8 S C 1.168 175.764 174.600 -0.005 0.000 1.031 8 S CA 1.205 59.395 58.200 -0.017 0.000 0.993 8 S CB -0.357 62.845 63.200 0.003 0.000 0.859 8 S HN 0.596 nan 8.310 nan 0.000 0.453 9 D N 1.541 121.959 120.400 0.030 0.000 2.358 9 D HA -0.032 4.606 4.640 -0.003 0.000 0.241 9 D C 1.743 178.052 176.300 0.015 0.000 1.094 9 D CA 0.059 54.040 54.000 -0.032 0.000 0.907 9 D CB -0.141 40.584 40.800 -0.126 0.000 0.893 9 D HN 0.300 nan 8.370 nan 0.000 0.528 10 Q N 0.836 120.691 119.800 0.091 0.000 2.065 10 Q HA -0.227 4.111 4.340 -0.003 0.000 0.213 10 Q C 1.947 178.051 176.000 0.173 0.000 1.012 10 Q CA 1.461 57.362 55.803 0.164 0.000 0.876 10 Q CB -0.175 28.597 28.738 0.056 0.000 0.954 10 Q HN 0.386 nan 8.270 nan 0.000 0.413 11 M N -0.044 119.599 119.600 0.073 0.000 2.296 11 M HA -0.146 4.332 4.480 -0.003 0.000 0.265 11 M C 2.220 178.600 176.300 0.133 0.000 1.064 11 M CA 1.163 56.506 55.300 0.072 0.000 1.109 11 M CB -0.340 32.245 32.600 -0.025 0.000 1.396 11 M HN 0.147 nan 8.290 nan 0.000 0.430 12 K N 0.294 120.709 120.400 0.025 0.000 1.965 12 K HA -0.183 4.136 4.320 -0.003 0.000 0.214 12 K C 1.833 178.439 176.600 0.010 0.000 1.046 12 K CA 1.445 57.698 56.287 -0.055 0.000 0.944 12 K CB -0.162 32.189 32.500 -0.249 0.000 0.726 12 K HN 0.333 nan 8.250 nan 0.000 0.441 13 H N -1.297 117.867 119.070 0.157 0.000 2.518 13 H HA -0.178 4.377 4.556 -0.003 0.000 0.292 13 H C 1.640 177.063 175.328 0.159 0.000 1.068 13 H CA 1.301 57.431 56.048 0.137 0.000 1.275 13 H CB -0.244 29.601 29.762 0.137 0.000 1.375 13 H HN 0.454 nan 8.280 nan 0.000 0.563 14 W N 1.966 123.344 121.300 0.129 0.000 2.424 14 W HA -0.120 4.538 4.660 -0.003 0.000 0.323 14 W C 2.798 179.353 176.519 0.059 0.000 1.175 14 W CA 1.633 59.032 57.345 0.091 0.000 1.312 14 W CB -0.188 29.313 29.460 0.069 0.000 1.186 14 W HN -0.010 nan 8.180 nan 0.000 0.463 15 K N 0.501 121.227 120.400 0.544 0.000 2.097 15 K HA -0.352 3.967 4.320 -0.003 0.000 0.214 15 K C 1.857 178.523 176.600 0.111 0.000 1.052 15 K CA 2.567 59.058 56.287 0.341 0.000 0.932 15 K CB -0.491 32.150 32.500 0.235 0.000 0.716 15 K HN 0.204 nan 8.250 nan 0.000 0.455 16 E N 0.200 120.461 120.200 0.102 0.000 2.038 16 E HA -0.288 4.060 4.350 -0.003 0.000 0.195 16 E C 2.188 178.786 176.600 -0.004 0.000 1.000 16 E CA 1.919 58.355 56.400 0.059 0.000 0.803 16 E CB -0.108 29.656 29.700 0.106 0.000 0.750 16 E HN 0.425 nan 8.360 nan 0.000 0.448 17 Q N 0.681 120.457 119.800 -0.041 0.000 2.118 17 Q HA -0.249 4.089 4.340 -0.003 0.000 0.211 17 Q C 0.351 176.231 176.000 -0.200 0.000 0.998 17 Q CA 1.923 57.643 55.803 -0.138 0.000 0.872 17 Q CB -0.059 28.532 28.738 -0.245 0.000 0.925 17 Q HN 0.103 nan 8.270 nan 0.000 0.414 18 R N -0.792 119.533 120.500 -0.292 0.000 3.050 18 R HA 0.551 4.889 4.340 -0.003 0.000 0.275 18 R C 0.272 176.500 176.300 -0.121 0.000 1.373 18 R CA 0.308 56.258 56.100 -0.250 0.000 1.612 18 R CB 0.752 30.806 30.300 -0.410 0.000 1.218 18 R HN 0.149 nan 8.270 nan 0.000 0.621 19 A N 2.198 124.977 122.820 -0.068 0.000 1.833 19 A HA 0.093 4.412 4.320 -0.003 0.000 0.215 19 A C 2.218 179.794 177.584 -0.014 0.000 1.275 19 A CA 1.058 53.081 52.037 -0.022 0.000 0.602 19 A CB -1.146 17.847 19.000 -0.011 0.000 0.929 19 A HN 0.664 nan 8.150 nan 0.000 0.462 20 A N -0.984 121.827 122.820 -0.016 0.000 2.024 20 A HA -0.128 4.190 4.320 -0.003 0.000 0.220 20 A C 1.549 179.127 177.584 -0.011 0.000 1.164 20 A CA 1.424 53.455 52.037 -0.010 0.000 0.643 20 A CB -0.658 18.335 19.000 -0.012 0.000 0.806 20 A HN 0.679 nan 8.150 nan 0.000 0.451 21 Q N 0.595 120.380 119.800 -0.024 0.000 2.244 21 Q HA 0.148 4.486 4.340 -0.003 0.000 0.276 21 Q C -0.697 175.301 176.000 -0.003 0.000 1.122 21 Q CA -0.236 55.554 55.803 -0.022 0.000 0.920 21 Q CB 0.293 29.002 28.738 -0.048 0.000 1.186 21 Q HN 0.195 nan 8.270 nan 0.000 0.393 22 K N 4.975 125.380 120.400 0.007 0.000 2.355 22 K HA 0.180 4.498 4.320 -0.003 0.000 0.270 22 K C -2.303 174.319 176.600 0.037 0.000 1.003 22 K CA -1.273 55.027 56.287 0.022 0.000 0.957 22 K CB 0.143 32.654 32.500 0.018 0.000 0.939 22 K HN 0.508 nan 8.250 nan 0.000 0.482 23 P HA -0.037 nan 4.420 nan 0.000 0.266 23 P C -0.886 176.449 177.300 0.058 0.000 1.193 23 P CA 0.134 63.279 63.100 0.076 0.000 0.770 23 P CB 0.418 32.160 31.700 0.070 0.000 0.836 24 D N 0.552 120.994 120.400 0.070 0.000 2.348 24 D HA 0.162 4.800 4.640 -0.003 0.000 0.249 24 D C -0.020 176.304 176.300 0.040 0.000 1.110 24 D CA -0.427 53.604 54.000 0.051 0.000 0.967 24 D CB 0.408 41.244 40.800 0.061 0.000 1.139 24 D HN -0.009 nan 8.370 nan 0.000 0.466 25 V N 1.047 120.979 119.914 0.029 0.000 2.614 25 V HA -0.003 4.115 4.120 -0.003 0.000 0.291 25 V C 0.471 176.576 176.094 0.019 0.000 1.049 25 V CA -0.726 61.587 62.300 0.022 0.000 1.038 25 V CB 0.916 32.749 31.823 0.017 0.000 0.980 25 V HN 0.333 nan 8.190 nan 0.000 0.481 26 L N 5.773 127.004 121.223 0.014 0.000 2.367 26 L HA 0.530 4.868 4.340 -0.003 0.000 0.275 26 L C 0.450 177.323 176.870 0.006 0.000 1.129 26 L CA 0.864 55.709 54.840 0.007 0.000 0.839 26 L CB 0.860 42.921 42.059 0.002 0.000 1.133 26 L HN 1.034 nan 8.230 nan 0.000 0.453 27 T N 0.241 114.796 114.554 0.002 0.000 2.896 27 T HA 0.658 5.006 4.350 -0.003 0.000 0.297 27 T C 0.154 174.852 174.700 -0.003 0.000 1.108 27 T CA -0.176 61.926 62.100 0.003 0.000 1.004 27 T CB 1.244 70.116 68.868 0.006 0.000 1.159 27 T HN 0.764 nan 8.240 nan 0.000 0.499 28 T N -0.900 113.655 114.554 0.001 0.000 2.729 28 T HA 0.441 4.789 4.350 -0.003 0.000 0.298 28 T C 1.887 176.587 174.700 -0.001 0.000 1.013 28 T CA 0.103 62.203 62.100 -0.000 0.000 0.957 28 T CB -0.215 68.658 68.868 0.008 0.000 1.130 28 T HN 0.995 nan 8.240 nan 0.000 0.526 29 G N -0.132 108.670 108.800 0.004 0.000 2.440 29 G HA2 0.004 3.962 3.960 -0.003 0.000 0.218 29 G HA3 0.004 3.962 3.960 -0.003 0.000 0.218 29 G C 1.618 176.528 174.900 0.017 0.000 1.154 29 G CA 0.584 45.692 45.100 0.013 0.000 0.767 29 G HN 1.051 nan 8.290 nan 0.000 0.552 30 G N -0.304 108.506 108.800 0.017 0.000 2.498 30 G HA2 0.286 4.244 3.960 -0.003 0.000 0.219 30 G HA3 0.286 4.244 3.960 -0.003 0.000 0.219 30 G C 1.374 176.281 174.900 0.013 0.000 1.119 30 G CA 1.063 46.173 45.100 0.016 0.000 0.766 30 G HN 1.545 nan 8.290 nan 0.000 0.552 31 G N -0.556 108.250 108.800 0.011 0.000 2.232 31 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.226 31 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.226 31 G C 0.252 175.158 174.900 0.010 0.000 0.996 31 G CA -0.016 45.090 45.100 0.010 0.000 0.626 31 G HN 0.601 nan 8.290 nan 0.000 0.509 32 N N 2.759 121.466 118.700 0.011 0.000 2.412 32 N HA 0.343 5.081 4.740 -0.003 0.000 0.258 32 N C -2.592 172.925 175.510 0.011 0.000 1.236 32 N CA -0.825 52.231 53.050 0.011 0.000 0.882 32 N CB 0.762 39.257 38.487 0.013 0.000 1.066 32 N HN 0.187 nan 8.380 nan 0.000 0.465 33 P HA 0.028 nan 4.420 nan 0.000 0.269 33 P C -0.677 176.630 177.300 0.011 0.000 1.209 33 P CA -0.109 62.998 63.100 0.011 0.000 0.776 33 P CB 0.709 32.415 31.700 0.010 0.000 0.876 34 V N 3.170 123.091 119.914 0.011 0.000 2.370 34 V HA 0.339 4.457 4.120 -0.003 0.000 0.279 34 V C 1.510 177.610 176.094 0.011 0.000 1.029 34 V CA 0.259 62.567 62.300 0.012 0.000 0.870 34 V CB 0.642 32.472 31.823 0.011 0.000 0.984 34 V HN 0.793 nan 8.190 nan 0.000 0.451 35 G N 3.841 112.649 108.800 0.012 0.000 2.679 35 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.214 35 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.214 35 G C 0.254 175.159 174.900 0.009 0.000 1.315 35 G CA 0.823 45.929 45.100 0.010 0.000 0.836 35 G HN 0.736 nan 8.290 nan 0.000 0.580 36 D N -0.968 119.438 120.400 0.010 0.000 2.453 36 D HA 0.272 4.910 4.640 -0.003 0.000 0.238 36 D C 0.454 176.761 176.300 0.011 0.000 1.088 36 D CA -0.513 53.492 54.000 0.007 0.000 0.854 36 D CB 1.204 42.007 40.800 0.005 0.000 1.076 36 D HN 0.090 nan 8.370 nan 0.000 0.533 37 K N 3.469 123.875 120.400 0.009 0.000 2.469 37 K HA 0.165 4.483 4.320 -0.003 0.000 0.201 37 K C 0.616 177.222 176.600 0.010 0.000 1.028 37 K CA 0.068 56.363 56.287 0.014 0.000 1.170 37 K CB 0.219 32.723 32.500 0.006 0.000 0.874 37 K HN 0.565 nan 8.250 nan 0.000 0.507 38 L N -0.471 120.754 121.223 0.003 0.000 2.500 38 L HA 0.135 4.473 4.340 -0.003 0.000 0.219 38 L C 0.208 177.074 176.870 -0.008 0.000 1.057 38 L CA 0.128 54.965 54.840 -0.004 0.000 0.854 38 L CB 0.206 42.259 42.059 -0.010 0.000 1.078 38 L HN -0.023 nan 8.230 nan 0.000 0.480 39 N N 0.292 118.987 118.700 -0.009 0.000 2.443 39 N HA 0.270 5.008 4.740 -0.003 0.000 0.269 39 N C -0.709 174.787 175.510 -0.024 0.000 0.985 39 N CA -0.140 52.897 53.050 -0.021 0.000 0.921 39 N CB 1.886 40.360 38.487 -0.022 0.000 1.195 39 N HN -0.086 nan 8.380 nan 0.000 0.492 40 S N 1.140 116.810 115.700 -0.051 0.000 2.572 40 S HA 0.018 4.487 4.470 -0.003 0.000 0.267 40 S C 0.752 175.318 174.600 -0.056 0.000 1.361 40 S CA -0.393 57.764 58.200 -0.071 0.000 1.009 40 S CB 0.540 63.624 63.200 -0.193 0.000 0.888 40 S HN 0.486 nan 8.310 nan 0.000 0.553 41 L N 3.281 124.478 121.223 -0.044 0.000 2.385 41 L HA 0.307 4.645 4.340 -0.003 0.000 0.285 41 L C -0.087 176.757 176.870 -0.044 0.000 1.125 41 L CA -0.348 54.475 54.840 -0.029 0.000 0.890 41 L CB -0.506 41.551 42.059 -0.003 0.000 1.251 41 L HN 0.712 nan 8.230 nan 0.000 0.445 42 T N 1.343 115.870 114.554 -0.044 0.000 2.797 42 T HA 0.244 4.592 4.350 -0.003 0.000 0.279 42 T C -0.001 174.682 174.700 -0.029 0.000 0.991 42 T CA -0.680 61.393 62.100 -0.045 0.000 0.979 42 T CB 1.789 70.625 68.868 -0.054 0.000 0.943 42 T HN 0.327 nan 8.240 nan 0.000 0.444 43 V N 4.032 123.931 119.914 -0.025 0.000 2.400 43 V HA 0.515 4.634 4.120 -0.003 0.000 0.263 43 V C 0.748 176.831 176.094 -0.018 0.000 1.026 43 V CA 1.438 63.727 62.300 -0.017 0.000 1.077 43 V CB -1.193 30.622 31.823 -0.014 0.000 1.054 43 V HN 1.672 nan 8.190 nan 0.000 0.477 44 G N 7.112 115.902 108.800 -0.016 0.000 2.895 44 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.686 44 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.686 44 G C -1.486 173.402 174.900 -0.019 0.000 1.108 44 G CA -0.282 44.809 45.100 -0.015 0.000 0.761 44 G HN 0.626 nan 8.290 nan 0.000 0.611 45 P HA -0.089 nan 4.420 nan 0.000 0.231 45 P C 0.819 178.106 177.300 -0.022 0.000 1.154 45 P CA 1.041 64.130 63.100 -0.019 0.000 0.762 45 P CB 0.068 31.759 31.700 -0.016 0.000 0.790 46 R N -1.488 118.998 120.500 -0.022 0.000 2.493 46 R HA 0.276 4.615 4.340 -0.003 0.000 0.404 46 R C 0.752 177.037 176.300 -0.024 0.000 0.834 46 R CA -0.229 55.857 56.100 -0.023 0.000 1.056 46 R CB 0.870 31.158 30.300 -0.019 0.000 1.620 46 R HN 0.103 nan 8.270 nan 0.000 0.570 47 G N 1.388 110.172 108.800 -0.026 0.000 2.613 47 G HA2 0.563 4.521 3.960 -0.003 0.000 0.303 47 G HA3 0.563 4.521 3.960 -0.003 0.000 0.303 47 G C -2.501 172.379 174.900 -0.034 0.000 1.312 47 G CA -1.162 43.923 45.100 -0.026 0.000 1.036 47 G HN -0.194 nan 8.290 nan 0.000 0.513 48 P HA 0.175 nan 4.420 nan 0.000 0.280 48 P C -0.501 176.766 177.300 -0.054 0.000 1.278 48 P CA -0.516 62.561 63.100 -0.040 0.000 0.787 48 P CB 0.696 32.379 31.700 -0.027 0.000 1.163 49 L N 0.995 122.177 121.223 -0.067 0.000 2.280 49 L HA 0.260 4.598 4.340 -0.003 0.000 0.287 49 L C -0.703 176.136 176.870 -0.051 0.000 1.023 49 L CA -0.989 53.795 54.840 -0.092 0.000 0.819 49 L CB 0.377 42.332 42.059 -0.173 0.000 1.212 49 L HN 0.124 nan 8.230 nan 0.000 0.420 50 L N 5.866 127.070 121.223 -0.033 0.000 2.462 50 L HA 0.003 4.341 4.340 -0.003 0.000 0.272 50 L C 1.490 178.373 176.870 0.022 0.000 1.166 50 L CA 0.417 55.255 54.840 -0.003 0.000 0.880 50 L CB 1.251 43.311 42.059 0.001 0.000 1.142 50 L HN 0.600 nan 8.230 nan 0.000 0.473 51 V N 1.355 121.289 119.914 0.034 0.000 3.383 51 V HA -0.170 3.948 4.120 -0.003 0.000 0.272 51 V C 1.717 177.847 176.094 0.061 0.000 1.181 51 V CA 1.051 63.388 62.300 0.060 0.000 1.171 51 V CB -0.720 31.132 31.823 0.049 0.000 0.800 51 V HN 0.964 nan 8.190 nan 0.000 0.515 52 Q N 0.600 120.427 119.800 0.045 0.000 2.432 52 Q HA -0.060 4.278 4.340 -0.003 0.000 0.205 52 Q C 0.758 176.789 176.000 0.052 0.000 0.945 52 Q CA 0.455 56.282 55.803 0.041 0.000 0.924 52 Q CB 0.079 28.832 28.738 0.026 0.000 1.016 52 Q HN 0.797 nan 8.270 nan 0.000 0.503 53 D N 0.739 121.181 120.400 0.069 0.000 2.344 53 D HA -0.007 4.631 4.640 -0.003 0.000 0.253 53 D C 1.121 177.500 176.300 0.132 0.000 1.255 53 D CA -0.068 53.986 54.000 0.091 0.000 0.894 53 D CB 1.512 42.367 40.800 0.091 0.000 1.067 53 D HN 0.093 nan 8.370 nan 0.000 0.492 54 V N 2.411 122.381 119.914 0.093 0.000 2.725 54 V HA -0.082 4.036 4.120 -0.003 0.000 0.247 54 V C 2.143 178.280 176.094 0.072 0.000 1.058 54 V CA 0.555 62.901 62.300 0.076 0.000 1.080 54 V CB -0.531 31.321 31.823 0.048 0.000 0.713 54 V HN 0.383 nan 8.190 nan 0.000 0.465 55 V N 0.681 120.643 119.914 0.081 0.000 2.252 55 V HA -0.269 3.849 4.120 -0.003 0.000 0.249 55 V C 2.332 178.479 176.094 0.089 0.000 1.056 55 V CA 2.838 65.180 62.300 0.070 0.000 1.022 55 V CB -1.206 30.660 31.823 0.072 0.000 0.641 55 V HN 0.611 nan 8.190 nan 0.000 0.445 56 F N 1.615 121.570 119.950 0.008 0.000 1.982 56 F HA -0.252 4.274 4.527 -0.003 0.000 0.296 56 F C 2.564 178.380 175.800 0.027 0.000 1.199 56 F CA 2.553 60.559 58.000 0.010 0.000 1.174 56 F CB -1.250 37.755 39.000 0.007 0.000 0.963 56 F HN 0.110 nan 8.300 nan 0.000 0.495 57 T N 0.334 114.733 114.554 -0.258 0.000 2.635 57 T HA -0.405 3.943 4.350 -0.003 0.000 0.265 57 T C 1.461 176.015 174.700 -0.243 0.000 1.058 57 T CA 2.233 64.139 62.100 -0.323 0.000 1.162 57 T CB -0.904 67.966 68.868 0.003 0.000 0.859 57 T HN 0.590 nan 8.240 nan 0.000 0.449 58 D N 0.548 120.885 120.400 -0.105 0.000 2.156 58 D HA -0.175 4.464 4.640 -0.003 0.000 0.190 58 D C 2.176 178.443 176.300 -0.056 0.000 0.998 58 D CA 2.141 56.112 54.000 -0.049 0.000 0.842 58 D CB -0.407 40.386 40.800 -0.012 0.000 0.974 58 D HN 0.646 nan 8.370 nan 0.000 0.447 59 E N -1.139 119.014 120.200 -0.079 0.000 2.070 59 E HA -0.286 4.063 4.350 -0.003 0.000 0.197 59 E C 2.072 178.636 176.600 -0.060 0.000 1.004 59 E CA 1.507 57.873 56.400 -0.058 0.000 0.805 59 E CB -0.324 29.338 29.700 -0.064 0.000 0.744 59 E HN 0.315 nan 8.360 nan 0.000 0.451 60 M N 0.952 120.390 119.600 -0.270 0.000 2.086 60 M HA -0.013 4.465 4.480 -0.003 0.000 0.261 60 M C 2.137 178.398 176.300 -0.065 0.000 1.067 60 M CA 2.112 57.255 55.300 -0.262 0.000 1.116 60 M CB -0.676 31.387 32.600 -0.895 0.000 1.348 60 M HN 0.217 nan 8.290 nan 0.000 0.407 61 A N -1.012 121.734 122.820 -0.123 0.000 1.940 61 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 61 A C 2.331 179.908 177.584 -0.011 0.000 1.176 61 A CA 2.075 54.078 52.037 -0.057 0.000 0.631 61 A CB -1.306 17.659 19.000 -0.058 0.000 0.814 61 A HN 0.767 nan 8.150 nan 0.000 0.446 62 H N -1.532 117.520 119.070 -0.031 0.000 2.363 62 H HA -0.118 4.437 4.556 -0.003 0.000 0.301 62 H C 1.878 177.207 175.328 0.001 0.000 1.074 62 H CA 1.804 57.845 56.048 -0.012 0.000 1.354 62 H CB -0.547 29.216 29.762 0.001 0.000 1.397 62 H HN 0.463 nan 8.280 nan 0.000 0.516 63 F N 2.521 122.544 119.950 0.123 0.000 2.120 63 F HA -0.225 4.301 4.527 -0.002 0.000 0.300 63 F C 1.848 177.644 175.800 -0.006 0.000 1.095 63 F CA 1.910 59.945 58.000 0.058 0.000 1.249 63 F CB -0.475 38.521 39.000 -0.007 0.000 0.995 63 F HN 0.112 nan 8.300 nan 0.000 0.480 64 D N 0.262 120.534 120.400 -0.214 0.000 2.384 64 D HA -0.125 4.513 4.640 -0.003 0.000 0.222 64 D C 1.447 177.581 176.300 -0.277 0.000 0.976 64 D CA 0.914 54.735 54.000 -0.299 0.000 0.915 64 D CB -0.220 40.513 40.800 -0.112 0.000 0.896 64 D HN 0.505 nan 8.370 nan 0.000 0.523 65 R N -0.084 120.253 120.500 -0.272 0.000 2.565 65 R HA 0.187 4.525 4.340 -0.003 0.000 0.347 65 R C 1.208 177.362 176.300 -0.243 0.000 1.010 65 R CA -0.159 55.794 56.100 -0.243 0.000 1.126 65 R CB 0.506 30.656 30.300 -0.250 0.000 1.331 65 R HN 0.089 nan 8.270 nan 0.000 0.552 66 E N 1.264 121.309 120.200 -0.258 0.000 2.160 66 E HA -0.083 4.266 4.350 -0.003 0.000 0.195 66 E C 0.235 176.708 176.600 -0.211 0.000 0.991 66 E CA 0.934 57.204 56.400 -0.217 0.000 0.810 66 E CB 0.219 29.788 29.700 -0.219 0.000 0.742 66 E HN 0.101 nan 8.360 nan 0.000 0.466 67 R N 1.492 121.889 120.500 -0.172 0.000 2.234 67 R HA 0.281 4.619 4.340 -0.003 0.000 0.324 67 R C 0.331 176.625 176.300 -0.011 0.000 1.054 67 R CA -0.111 55.937 56.100 -0.086 0.000 0.912 67 R CB 0.382 30.626 30.300 -0.094 0.000 1.030 67 R HN 0.185 nan 8.270 nan 0.000 0.455 68 I N -0.199 120.416 120.570 0.075 0.000 2.863 68 I HA 0.600 4.768 4.170 -0.003 0.000 0.311 68 I C -2.127 174.011 176.117 0.035 0.000 1.026 68 I CA -2.951 58.385 61.300 0.060 0.000 1.077 68 I CB 1.184 39.251 38.000 0.111 0.000 1.262 68 I HN 0.241 nan 8.210 nan 0.000 0.461 69 P HA 0.093 nan 4.420 nan 0.000 0.268 69 P C -1.200 176.112 177.300 0.019 0.000 1.208 69 P CA -0.154 62.939 63.100 -0.012 0.000 0.777 69 P CB 0.339 31.989 31.700 -0.083 0.000 0.875 70 E N 1.651 121.882 120.200 0.050 0.000 2.242 70 E HA 0.271 4.619 4.350 -0.003 0.000 0.275 70 E C -0.357 176.288 176.600 0.076 0.000 1.002 70 E CA -1.122 55.322 56.400 0.074 0.000 0.841 70 E CB 0.831 30.585 29.700 0.089 0.000 1.109 70 E HN 0.277 nan 8.360 nan 0.000 0.394 71 R N 1.723 122.274 120.500 0.086 0.000 2.505 71 R HA -0.114 4.224 4.340 -0.003 0.000 0.274 71 R C 1.002 177.379 176.300 0.129 0.000 0.955 71 R CA 0.123 56.290 56.100 0.110 0.000 1.109 71 R CB -0.105 30.277 30.300 0.138 0.000 0.890 71 R HN 0.600 nan 8.270 nan 0.000 0.415 72 V N 2.886 122.883 119.914 0.139 0.000 2.250 72 V HA -0.211 3.907 4.120 -0.003 0.000 0.250 72 V C 0.944 177.123 176.094 0.142 0.000 1.060 72 V CA 2.369 64.752 62.300 0.138 0.000 1.030 72 V CB 0.046 31.955 31.823 0.144 0.000 0.643 72 V HN 0.636 nan 8.190 nan 0.000 0.445 73 V N -3.769 116.270 119.914 0.208 0.000 2.914 73 V HA 0.608 4.726 4.120 -0.003 0.000 0.314 73 V C 0.047 176.351 176.094 0.350 0.000 1.084 73 V CA -0.447 61.993 62.300 0.233 0.000 0.963 73 V CB 1.460 33.478 31.823 0.324 0.000 1.025 73 V HN 0.586 nan 8.190 nan 0.000 0.432 74 H N 1.042 120.192 119.070 0.132 0.000 2.984 74 H HA -0.171 4.383 4.556 -0.003 0.000 0.297 74 H C 1.379 176.776 175.328 0.115 0.000 1.295 74 H CA 0.687 56.813 56.048 0.130 0.000 1.158 74 H CB -1.161 28.681 29.762 0.134 0.000 1.361 74 H HN 1.231 nan 8.280 nan 0.000 0.416 75 A N 0.624 123.547 122.820 0.172 0.000 1.933 75 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 75 A C 1.467 179.146 177.584 0.158 0.000 1.175 75 A CA 1.623 53.748 52.037 0.146 0.000 0.628 75 A CB 0.073 19.136 19.000 0.105 0.000 0.814 75 A HN 0.286 nan 8.150 nan 0.000 0.444 76 K N -0.340 120.151 120.400 0.151 0.000 2.240 76 K HA 0.522 4.840 4.320 -0.003 0.000 0.271 76 K C -0.006 176.716 176.600 0.203 0.000 1.018 76 K CA 0.490 56.876 56.287 0.165 0.000 0.874 76 K CB 0.916 33.493 32.500 0.127 0.000 1.098 76 K HN 0.307 nan 8.250 nan 0.000 0.458 77 G N 1.349 110.296 108.800 0.244 0.000 2.749 77 G HA2 0.760 4.718 3.960 -0.003 0.000 0.300 77 G HA3 0.760 4.718 3.960 -0.003 0.000 0.300 77 G C -1.733 173.359 174.900 0.320 0.000 1.352 77 G CA -0.596 44.649 45.100 0.243 0.000 0.789 77 G HN 0.713 nan 8.290 nan 0.000 0.509 78 A N -1.449 121.515 122.820 0.240 0.000 2.475 78 A HA 0.952 5.270 4.320 -0.003 0.000 0.301 78 A C -0.194 177.506 177.584 0.192 0.000 1.059 78 A CA -0.042 52.191 52.037 0.327 0.000 0.710 78 A CB 1.923 21.130 19.000 0.346 0.000 1.288 78 A HN 2.031 nan 8.150 nan 0.000 0.408 79 G N -0.377 108.527 108.800 0.174 0.000 2.638 79 G HA2 0.833 4.791 3.960 -0.003 0.000 0.302 79 G HA3 0.833 4.791 3.960 -0.003 0.000 0.302 79 G C -0.747 174.112 174.900 -0.069 0.000 1.365 79 G CA 0.174 45.236 45.100 -0.064 0.000 0.987 79 G HN 1.815 nan 8.290 nan 0.000 0.495 80 A N 0.748 123.416 122.820 -0.253 0.000 2.587 80 A HA 0.905 5.223 4.320 -0.003 0.000 0.293 80 A C -1.735 175.569 177.584 -0.466 0.000 1.087 80 A CA -0.727 51.210 52.037 -0.168 0.000 0.692 80 A CB 1.320 20.380 19.000 0.100 0.000 1.291 80 A HN 0.669 nan 8.150 nan 0.000 0.407 81 F N 0.051 120.024 119.950 0.038 0.000 2.522 81 F HA 0.809 5.334 4.527 -0.003 0.000 0.324 81 F C 0.930 176.726 175.800 -0.005 0.000 1.077 81 F CA 0.310 58.323 58.000 0.021 0.000 0.944 81 F CB 2.476 41.486 39.000 0.017 0.000 1.175 81 F HN 0.974 nan 8.300 nan 0.000 0.468 82 G N 0.505 109.391 108.800 0.144 0.000 2.726 82 G HA2 0.546 4.504 3.960 -0.003 0.000 0.198 82 G HA3 0.546 4.504 3.960 -0.003 0.000 0.198 82 G C -2.042 172.909 174.900 0.085 0.000 1.195 82 G CA -0.417 44.688 45.100 0.007 0.000 0.951 82 G HN 0.649 nan 8.290 nan 0.000 0.532 83 Y N -1.544 118.795 120.300 0.065 0.000 2.689 83 Y HA 0.851 5.399 4.550 -0.003 0.000 0.333 83 Y C -1.944 174.045 175.900 0.149 0.000 1.190 83 Y CA -2.998 55.153 58.100 0.085 0.000 1.063 83 Y CB 1.461 39.954 38.460 0.055 0.000 1.294 83 Y HN 0.819 nan 8.280 nan 0.000 0.466 84 F N 1.550 121.757 119.950 0.429 0.000 2.540 84 F HA 0.672 5.197 4.527 -0.003 0.000 0.317 84 F C -1.249 174.756 175.800 0.341 0.000 1.104 84 F CA -1.300 56.905 58.000 0.341 0.000 0.913 84 F CB 2.179 41.319 39.000 0.232 0.000 1.170 84 F HN 0.766 nan 8.300 nan 0.000 0.450 85 E N 5.596 125.530 120.200 -0.442 0.000 2.216 85 E HA 0.522 4.870 4.350 -0.003 0.000 0.260 85 E C -1.587 174.588 176.600 -0.708 0.000 0.880 85 E CA -0.791 55.278 56.400 -0.552 0.000 0.765 85 E CB 1.796 31.418 29.700 -0.130 0.000 1.174 85 E HN 0.585 nan 8.360 nan 0.000 0.417 86 V N 3.783 123.276 119.914 -0.702 0.000 2.740 86 V HA 0.099 4.218 4.120 -0.003 0.000 0.303 86 V C 1.034 177.110 176.094 -0.030 0.000 1.054 86 V CA 1.091 63.268 62.300 -0.205 0.000 1.106 86 V CB 1.220 33.034 31.823 -0.014 0.000 0.957 86 V HN 0.982 nan 8.190 nan 0.000 0.486 87 T N -0.453 114.165 114.554 0.107 0.000 3.407 87 T HA 0.321 4.669 4.350 -0.003 0.000 0.308 87 T C -0.250 174.334 174.700 -0.193 0.000 0.919 87 T CA -0.210 61.895 62.100 0.007 0.000 0.960 87 T CB -0.284 68.627 68.868 0.071 0.000 1.193 87 T HN 0.703 nan 8.240 nan 0.000 0.568 88 H N 0.743 119.849 119.070 0.060 0.000 3.087 88 H HA 0.414 4.968 4.556 -0.003 0.000 0.348 88 H C -1.654 173.701 175.328 0.045 0.000 1.092 88 H CA -0.721 55.352 56.048 0.041 0.000 1.285 88 H CB 1.451 31.230 29.762 0.029 0.000 1.875 88 H HN 0.083 nan 8.280 nan 0.000 0.512 89 D N 4.212 124.671 120.400 0.097 0.000 2.344 89 D HA 0.037 4.675 4.640 -0.003 0.000 0.253 89 D C 0.875 177.191 176.300 0.027 0.000 1.255 89 D CA 0.064 54.097 54.000 0.055 0.000 0.894 89 D CB 0.564 41.364 40.800 0.000 0.000 1.067 89 D HN 0.714 nan 8.370 nan 0.000 0.492 90 I N 1.233 121.816 120.570 0.021 0.000 4.025 90 I HA 0.046 4.214 4.170 -0.003 0.000 0.336 90 I C 1.768 177.833 176.117 -0.086 0.000 1.390 90 I CA -0.280 61.001 61.300 -0.032 0.000 1.099 90 I CB -0.062 37.937 38.000 -0.001 0.000 1.049 90 I HN 0.168 nan 8.210 nan 0.000 0.394 91 T N 0.902 115.438 114.554 -0.030 0.000 2.896 91 T HA -0.250 4.098 4.350 -0.003 0.000 0.270 91 T C 1.782 176.423 174.700 -0.098 0.000 1.104 91 T CA 1.836 63.932 62.100 -0.006 0.000 1.115 91 T CB -0.761 68.109 68.868 0.004 0.000 0.843 91 T HN 0.743 nan 8.240 nan 0.000 0.523 92 R N -0.840 119.503 120.500 -0.262 0.000 2.323 92 R HA 0.100 4.438 4.340 -0.003 0.000 0.198 92 R C 0.874 176.954 176.300 -0.367 0.000 0.988 92 R CA 0.575 56.466 56.100 -0.347 0.000 1.041 92 R CB -0.376 29.642 30.300 -0.470 0.000 0.926 92 R HN 0.455 nan 8.270 nan 0.000 0.476 93 Y N -0.651 119.628 120.300 -0.035 0.000 2.512 93 Y HA 0.338 4.886 4.550 -0.003 0.000 0.268 93 Y C 0.424 176.306 175.900 -0.031 0.000 1.102 93 Y CA -0.654 57.418 58.100 -0.046 0.000 1.261 93 Y CB 0.982 39.397 38.460 -0.076 0.000 1.250 93 Y HN 0.050 nan 8.280 nan 0.000 0.506 94 S N 0.425 116.206 115.700 0.135 0.000 2.566 94 S HA 0.306 4.774 4.470 -0.003 0.000 0.273 94 S C -0.155 174.524 174.600 0.130 0.000 1.157 94 S CA -0.839 57.442 58.200 0.135 0.000 0.938 94 S CB 0.874 64.204 63.200 0.216 0.000 1.087 94 S HN 0.349 nan 8.310 nan 0.000 0.474 95 K N 2.790 123.228 120.400 0.064 0.000 2.476 95 K HA 0.446 4.764 4.320 -0.003 0.000 0.196 95 K C 0.585 177.187 176.600 0.004 0.000 1.025 95 K CA -0.064 56.244 56.287 0.035 0.000 1.138 95 K CB -0.007 32.496 32.500 0.005 0.000 0.860 95 K HN 0.528 nan 8.250 nan 0.000 0.515 96 A N 2.163 124.977 122.820 -0.010 0.000 2.566 96 A HA -0.035 4.283 4.320 -0.003 0.000 0.245 96 A C 0.762 178.209 177.584 -0.228 0.000 1.056 96 A CA -0.030 51.872 52.037 -0.226 0.000 0.757 96 A CB 0.155 18.843 19.000 -0.519 0.000 0.979 96 A HN 0.484 nan 8.150 nan 0.000 0.508 97 K N 2.305 122.582 120.400 -0.205 0.000 2.574 97 K HA -0.013 4.305 4.320 -0.003 0.000 0.193 97 K C 1.282 177.778 176.600 -0.174 0.000 1.035 97 K CA 0.838 57.047 56.287 -0.129 0.000 0.982 97 K CB -0.106 32.337 32.500 -0.096 0.000 0.795 97 K HN 0.588 nan 8.250 nan 0.000 0.491 98 V N -0.073 119.616 119.914 -0.374 0.000 2.599 98 V HA -0.073 4.045 4.120 -0.003 0.000 0.245 98 V C 0.829 176.832 176.094 -0.152 0.000 1.046 98 V CA 1.130 63.236 62.300 -0.324 0.000 1.065 98 V CB -0.110 31.372 31.823 -0.568 0.000 0.703 98 V HN 0.231 nan 8.190 nan 0.000 0.464 99 F N 0.440 120.460 119.950 0.118 0.000 2.765 99 F HA 0.269 4.794 4.527 -0.003 0.000 0.302 99 F C 1.917 177.801 175.800 0.140 0.000 1.111 99 F CA 0.246 58.349 58.000 0.171 0.000 1.359 99 F CB -0.937 38.144 39.000 0.134 0.000 1.097 99 F HN 0.242 nan 8.300 nan 0.000 0.577 100 E N 0.570 120.896 120.200 0.210 0.000 2.368 100 E HA -0.285 4.063 4.350 -0.003 0.000 0.222 100 E C -0.495 176.683 176.600 0.963 0.000 1.099 100 E CA 2.007 58.617 56.400 0.349 0.000 0.885 100 E CB -0.098 29.656 29.700 0.091 0.000 0.754 100 E HN 0.462 nan 8.360 nan 0.000 0.466 101 H N -2.634 116.465 119.070 0.048 0.000 2.967 101 H HA 0.138 4.693 4.556 -0.003 0.000 0.279 101 H C -0.621 174.703 175.328 -0.006 0.000 1.227 101 H CA -0.771 55.288 56.048 0.018 0.000 1.549 101 H CB -0.502 29.255 29.762 -0.008 0.000 1.984 101 H HN -0.080 nan 8.280 nan 0.000 0.505 102 I N 1.780 122.437 120.570 0.144 0.000 3.163 102 I HA 0.012 4.180 4.170 -0.003 0.000 0.332 102 I C 1.807 177.921 176.117 -0.004 0.000 1.205 102 I CA 2.454 63.776 61.300 0.036 0.000 1.473 102 I CB -0.731 37.270 38.000 0.001 0.000 1.300 102 I HN 1.087 nan 8.210 nan 0.000 0.532 103 G N 4.737 113.502 108.800 -0.058 0.000 2.234 103 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.260 103 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.260 103 G C 0.566 175.377 174.900 -0.149 0.000 0.987 103 G CA 0.493 45.535 45.100 -0.097 0.000 0.625 103 G HN 0.683 nan 8.290 nan 0.000 0.532 104 K N 1.441 121.750 120.400 -0.150 0.000 2.511 104 K HA 0.275 4.593 4.320 -0.003 0.000 0.280 104 K C 0.518 176.972 176.600 -0.244 0.000 1.008 104 K CA 0.428 56.601 56.287 -0.191 0.000 1.050 104 K CB 0.246 32.651 32.500 -0.159 0.000 0.889 104 K HN 0.295 nan 8.250 nan 0.000 0.484 105 R N 3.487 123.870 120.500 -0.195 0.000 2.393 105 R HA 0.343 4.681 4.340 -0.003 0.000 0.315 105 R C -0.859 175.418 176.300 -0.040 0.000 0.952 105 R CA -0.662 55.328 56.100 -0.184 0.000 0.842 105 R CB 1.769 31.921 30.300 -0.247 0.000 1.163 105 R HN 0.645 nan 8.270 nan 0.000 0.450 106 T N 4.489 119.100 114.554 0.094 0.000 2.841 106 T HA 0.363 4.711 4.350 -0.003 0.000 0.285 106 T C -2.593 172.286 174.700 0.299 0.000 0.991 106 T CA -1.722 60.514 62.100 0.228 0.000 0.966 106 T CB 2.201 71.303 68.868 0.391 0.000 0.962 106 T HN 0.199 nan 8.240 nan 0.000 0.438 107 P HA 0.324 nan 4.420 nan 0.000 0.268 107 P C -0.445 177.110 177.300 0.426 0.000 1.205 107 P CA -0.387 62.928 63.100 0.358 0.000 0.771 107 P CB 0.355 32.266 31.700 0.352 0.000 0.858 108 I N -1.455 119.285 120.570 0.283 0.000 3.145 108 I HA 0.932 5.100 4.170 -0.003 0.000 0.313 108 I C -1.388 174.838 176.117 0.182 0.000 1.122 108 I CA -1.673 59.645 61.300 0.030 0.000 0.987 108 I CB 2.574 40.342 38.000 -0.387 0.000 1.236 108 I HN 0.287 nan 8.210 nan 0.000 0.453 109 A N 3.262 126.077 122.820 -0.007 0.000 2.429 109 A HA 0.718 5.036 4.320 -0.003 0.000 0.289 109 A C -0.838 176.617 177.584 -0.215 0.000 1.043 109 A CA -0.487 51.504 52.037 -0.077 0.000 0.722 109 A CB 1.330 20.432 19.000 0.171 0.000 1.243 109 A HN 1.089 nan 8.150 nan 0.000 0.415 110 V N -0.239 119.458 119.914 -0.362 0.000 3.046 110 V HA 0.916 5.034 4.120 -0.003 0.000 0.316 110 V C -0.218 175.637 176.094 -0.398 0.000 1.104 110 V CA -1.070 60.971 62.300 -0.432 0.000 1.006 110 V CB 1.891 33.383 31.823 -0.552 0.000 1.058 110 V HN 1.038 nan 8.190 nan 0.000 0.440 111 R N 1.188 121.413 120.500 -0.459 0.000 2.564 111 R HA 0.640 4.978 4.340 -0.003 0.000 0.284 111 R C -2.046 173.952 176.300 -0.503 0.000 1.031 111 R CA -0.517 55.380 56.100 -0.338 0.000 0.904 111 R CB 1.846 32.161 30.300 0.026 0.000 1.199 111 R HN 0.719 nan 8.270 nan 0.000 0.443 112 F N 1.278 121.087 119.950 -0.235 0.000 2.432 112 F HA 0.602 5.127 4.527 -0.003 0.000 0.329 112 F C 0.239 175.911 175.800 -0.214 0.000 1.076 112 F CA -0.106 57.662 58.000 -0.387 0.000 1.018 112 F CB 2.238 40.612 39.000 -1.042 0.000 1.201 112 F HN 0.462 nan 8.300 nan 0.000 0.489 113 S N -1.278 114.519 115.700 0.161 0.000 2.611 113 S HA 0.583 5.051 4.470 -0.003 0.000 0.268 113 S C -0.568 174.203 174.600 0.285 0.000 1.156 113 S CA -1.135 57.223 58.200 0.263 0.000 0.817 113 S CB 1.535 64.956 63.200 0.368 0.000 1.122 113 S HN 0.693 nan 8.310 nan 0.000 0.466 114 T N -1.751 112.916 114.554 0.188 0.000 2.902 114 T HA 0.765 5.113 4.350 -0.003 0.000 0.287 114 T C 0.654 175.216 174.700 -0.230 0.000 1.048 114 T CA -0.390 61.745 62.100 0.058 0.000 0.941 114 T CB 0.253 69.159 68.868 0.063 0.000 1.432 114 T HN 0.366 nan 8.240 nan 0.000 0.586 115 V N -0.406 119.349 119.914 -0.265 0.000 3.134 115 V HA 0.361 4.479 4.120 -0.003 0.000 0.222 115 V C 2.783 178.774 176.094 -0.171 0.000 1.247 115 V CA 0.608 62.628 62.300 -0.467 0.000 1.281 115 V CB -0.955 30.718 31.823 -0.251 0.000 1.169 115 V HN 0.989 nan 8.190 nan 0.000 0.512 116 A N 0.731 123.487 122.820 -0.106 0.000 1.930 116 A HA 0.288 4.607 4.320 -0.003 0.000 0.215 116 A C 1.601 179.146 177.584 -0.066 0.000 1.176 116 A CA 1.165 53.142 52.037 -0.100 0.000 0.632 116 A CB -1.016 17.906 19.000 -0.130 0.000 0.819 116 A HN 0.593 nan 8.150 nan 0.000 0.445 117 G N -0.253 108.523 108.800 -0.040 0.000 2.554 117 G HA2 0.388 4.346 3.960 -0.003 0.000 0.238 117 G HA3 0.388 4.346 3.960 -0.003 0.000 0.238 117 G C -0.042 174.863 174.900 0.009 0.000 1.259 117 G CA -0.131 44.959 45.100 -0.018 0.000 0.843 117 G HN 0.472 nan 8.290 nan 0.000 0.582 118 E N -0.328 119.879 120.200 0.012 0.000 3.188 118 E HA 0.309 4.657 4.350 -0.003 0.000 0.262 118 E C 1.973 178.605 176.600 0.054 0.000 1.341 118 E CA -0.133 56.288 56.400 0.036 0.000 1.140 118 E CB 0.674 30.384 29.700 0.017 0.000 1.306 118 E HN 0.308 nan 8.360 nan 0.000 0.694 119 S N -0.794 114.945 115.700 0.065 0.000 2.400 119 S HA -0.139 4.329 4.470 -0.003 0.000 0.232 119 S C 1.656 176.290 174.600 0.057 0.000 1.025 119 S CA 1.197 59.442 58.200 0.074 0.000 0.993 119 S CB -0.348 62.899 63.200 0.078 0.000 0.808 119 S HN 0.652 nan 8.310 nan 0.000 0.478 120 G N 1.339 110.164 108.800 0.042 0.000 2.813 120 G HA2 0.073 4.032 3.960 -0.003 0.000 0.209 120 G HA3 0.073 4.032 3.960 -0.003 0.000 0.209 120 G C 0.538 175.458 174.900 0.032 0.000 1.150 120 G CA 0.321 45.441 45.100 0.033 0.000 0.785 120 G HN 0.582 nan 8.290 nan 0.000 0.535 121 S N 0.395 116.116 115.700 0.034 0.000 2.558 121 S HA 0.460 4.928 4.470 -0.003 0.000 0.287 121 S C 0.550 175.176 174.600 0.044 0.000 1.321 121 S CA 0.004 58.223 58.200 0.031 0.000 1.048 121 S CB 1.081 64.298 63.200 0.028 0.000 0.844 121 S HN 0.725 nan 8.310 nan 0.000 0.512 122 A N 2.720 125.563 122.820 0.038 0.000 2.371 122 A HA 0.372 4.690 4.320 -0.003 0.000 0.257 122 A C 0.794 178.415 177.584 0.062 0.000 1.089 122 A CA -0.522 51.542 52.037 0.046 0.000 0.794 122 A CB 0.055 19.074 19.000 0.032 0.000 1.029 122 A HN 0.935 nan 8.150 nan 0.000 0.488 123 D N 0.508 120.957 120.400 0.082 0.000 2.123 123 D HA -0.055 4.583 4.640 -0.003 0.000 0.200 123 D C 1.493 177.847 176.300 0.090 0.000 0.976 123 D CA 2.180 56.240 54.000 0.100 0.000 0.831 123 D CB -0.283 40.579 40.800 0.103 0.000 0.974 123 D HN 0.671 nan 8.370 nan 0.000 0.469 124 T N 0.167 114.776 114.554 0.091 0.000 4.309 124 T HA 0.356 4.705 4.350 -0.003 0.000 0.242 124 T C 0.186 174.911 174.700 0.042 0.000 1.142 124 T CA -0.582 61.565 62.100 0.079 0.000 1.042 124 T CB -1.075 67.839 68.868 0.076 0.000 1.366 124 T HN -0.066 nan 8.240 nan 0.000 0.942 125 V N -0.493 119.447 119.914 0.043 0.000 2.914 125 V HA 0.664 4.782 4.120 -0.003 0.000 0.314 125 V C 0.147 176.257 176.094 0.027 0.000 1.084 125 V CA -1.948 60.368 62.300 0.026 0.000 0.963 125 V CB 1.685 33.517 31.823 0.016 0.000 1.025 125 V HN 0.624 nan 8.190 nan 0.000 0.432 126 R N 1.616 122.119 120.500 0.006 0.000 2.449 126 R HA 0.467 4.805 4.340 -0.003 0.000 0.296 126 R C -0.977 175.322 176.300 -0.002 0.000 1.047 126 R CA 0.671 56.760 56.100 -0.018 0.000 1.018 126 R CB -0.063 30.180 30.300 -0.096 0.000 0.962 126 R HN 1.023 nan 8.270 nan 0.000 0.428 127 D N 3.804 124.230 120.400 0.045 0.000 2.842 127 D HA 0.218 4.856 4.640 -0.003 0.000 0.248 127 D C -2.798 173.586 176.300 0.140 0.000 1.140 127 D CA -0.942 53.113 54.000 0.091 0.000 0.728 127 D CB 1.650 42.486 40.800 0.060 0.000 1.595 127 D HN 0.238 nan 8.370 nan 0.000 0.450 128 P HA 0.344 nan 4.420 nan 0.000 0.280 128 P C -0.765 176.656 177.300 0.202 0.000 1.278 128 P CA -0.376 62.848 63.100 0.206 0.000 0.787 128 P CB 0.463 32.343 31.700 0.300 0.000 1.163 129 R N -0.554 120.084 120.500 0.229 0.000 2.621 129 R HA 0.542 4.880 4.340 -0.003 0.000 0.284 129 R C -0.080 176.404 176.300 0.307 0.000 0.998 129 R CA -0.651 55.603 56.100 0.256 0.000 0.895 129 R CB 1.766 32.196 30.300 0.216 0.000 1.195 129 R HN 0.625 nan 8.270 nan 0.000 0.450 130 G N 1.549 110.572 108.800 0.373 0.000 2.372 130 G HA2 0.418 4.376 3.960 -0.003 0.000 0.283 130 G HA3 0.418 4.376 3.960 -0.003 0.000 0.283 130 G C -0.940 174.022 174.900 0.104 0.000 1.177 130 G CA -0.021 45.189 45.100 0.184 0.000 0.842 130 G HN 0.370 nan 8.290 nan 0.000 0.503 131 F N 2.987 122.812 119.950 -0.209 0.000 2.710 131 F HA 0.569 5.094 4.527 -0.003 0.000 0.345 131 F C 0.276 175.772 175.800 -0.507 0.000 1.362 131 F CA -2.107 55.681 58.000 -0.353 0.000 1.175 131 F CB 0.683 39.552 39.000 -0.217 0.000 1.561 131 F HN 0.581 nan 8.300 nan 0.000 0.593 132 A N 3.617 126.083 122.820 -0.589 0.000 2.310 132 A HA 0.647 4.965 4.320 -0.003 0.000 0.300 132 A C -0.604 176.141 177.584 -1.400 0.000 1.269 132 A CA -0.281 51.070 52.037 -1.143 0.000 0.909 132 A CB 0.120 18.127 19.000 -1.656 0.000 1.144 132 A HN 0.230 nan 8.150 nan 0.000 0.540 133 V N 2.570 121.821 119.914 -1.104 0.000 2.716 133 V HA 0.544 4.662 4.120 -0.003 0.000 0.304 133 V C 0.287 176.006 176.094 -0.625 0.000 1.053 133 V CA -0.696 61.065 62.300 -0.899 0.000 0.984 133 V CB 1.617 32.861 31.823 -0.963 0.000 1.021 133 V HN 0.888 nan 8.190 nan 0.000 0.467 134 K N 2.322 122.474 120.400 -0.414 0.000 2.507 134 K HA 0.590 4.908 4.320 -0.003 0.000 0.251 134 K C -2.090 174.273 176.600 -0.394 0.000 0.943 134 K CA -0.478 55.675 56.287 -0.223 0.000 0.794 134 K CB 1.362 33.815 32.500 -0.079 0.000 1.188 134 K HN 0.441 nan 8.250 nan 0.000 0.428 135 F N 3.165 122.847 119.950 -0.447 0.000 2.469 135 F HA 0.357 4.882 4.527 -0.003 0.000 0.332 135 F C -0.506 175.112 175.800 -0.304 0.000 1.103 135 F CA -0.805 57.055 58.000 -0.233 0.000 0.979 135 F CB 1.041 40.021 39.000 -0.033 0.000 1.137 135 F HN 0.375 nan 8.300 nan 0.000 0.463 136 Y N 0.878 121.262 120.300 0.141 0.000 2.888 136 Y HA 0.278 4.826 4.550 -0.003 0.000 0.341 136 Y C 0.873 176.731 175.900 -0.069 0.000 1.241 136 Y CA -1.145 56.924 58.100 -0.053 0.000 1.440 136 Y CB -0.460 37.812 38.460 -0.314 0.000 1.517 136 Y HN 0.539 nan 8.280 nan 0.000 0.518 137 T N -3.428 111.188 114.554 0.103 0.000 2.899 137 T HA 0.096 4.444 4.350 -0.003 0.000 0.295 137 T C 1.089 175.776 174.700 -0.021 0.000 1.033 137 T CA -0.654 61.474 62.100 0.047 0.000 1.084 137 T CB 1.125 70.001 68.868 0.014 0.000 0.979 137 T HN 0.610 nan 8.240 nan 0.000 0.532 138 E N 0.265 120.441 120.200 -0.039 0.000 2.333 138 E HA -0.157 4.191 4.350 -0.003 0.000 0.200 138 E C 0.857 177.429 176.600 -0.047 0.000 1.010 138 E CA 0.899 57.268 56.400 -0.051 0.000 0.841 138 E CB 0.022 29.692 29.700 -0.051 0.000 0.757 138 E HN 0.589 nan 8.360 nan 0.000 0.508 139 D N -0.444 119.925 120.400 -0.050 0.000 2.368 139 D HA 0.171 4.809 4.640 -0.003 0.000 0.218 139 D C 0.259 176.538 176.300 -0.035 0.000 1.112 139 D CA 0.478 54.449 54.000 -0.048 0.000 0.834 139 D CB 0.721 41.479 40.800 -0.069 0.000 0.953 139 D HN 0.183 nan 8.370 nan 0.000 0.505 140 G N 0.713 109.497 108.800 -0.027 0.000 2.570 140 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.686 140 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.686 140 G C -0.572 174.331 174.900 0.006 0.000 1.257 140 G CA -1.109 43.983 45.100 -0.012 0.000 0.846 140 G HN 0.040 nan 8.290 nan 0.000 0.627 141 N N -0.551 118.151 118.700 0.003 0.000 2.458 141 N HA 0.360 5.098 4.740 -0.003 0.000 0.258 141 N C -0.444 175.109 175.510 0.071 0.000 1.219 141 N CA 0.308 53.351 53.050 -0.012 0.000 0.902 141 N CB 0.664 39.105 38.487 -0.077 0.000 1.076 141 N HN 0.698 nan 8.380 nan 0.000 0.455 142 W N 3.336 124.548 121.300 -0.147 0.000 2.393 142 W HA 0.331 4.989 4.660 -0.003 0.000 0.315 142 W C -1.336 175.077 176.519 -0.178 0.000 1.009 142 W CA -0.866 56.346 57.345 -0.220 0.000 1.313 142 W CB 0.525 29.742 29.460 -0.405 0.000 1.269 142 W HN 0.339 nan 8.180 nan 0.000 0.420 143 D N 5.693 125.878 120.400 -0.358 0.000 2.249 143 D HA 0.257 4.895 4.640 -0.003 0.000 0.246 143 D C -0.878 174.952 176.300 -0.784 0.000 1.114 143 D CA -0.263 53.465 54.000 -0.453 0.000 0.854 143 D CB 2.206 42.922 40.800 -0.141 0.000 1.132 143 D HN 0.542 nan 8.370 nan 0.000 0.461 144 L N 3.077 123.728 121.223 -0.952 0.000 2.366 144 L HA 0.232 4.570 4.340 -0.003 0.000 0.266 144 L C -0.955 175.493 176.870 -0.702 0.000 1.010 144 L CA -0.652 53.605 54.840 -0.973 0.000 0.879 144 L CB 1.155 42.350 42.059 -1.440 0.000 1.228 144 L HN 0.044 nan 8.230 nan 0.000 0.439 145 V N 5.182 124.803 119.914 -0.489 0.000 2.242 145 V HA 0.275 4.394 4.120 -0.003 0.000 0.242 145 V C 1.310 177.227 176.094 -0.295 0.000 1.240 145 V CA 0.103 62.120 62.300 -0.473 0.000 1.211 145 V CB -0.305 31.262 31.823 -0.426 0.000 1.338 145 V HN 0.814 nan 8.190 nan 0.000 0.499 146 G N 2.935 111.565 108.800 -0.283 0.000 2.539 146 G HA2 0.317 4.276 3.960 -0.003 0.000 0.258 146 G HA3 0.317 4.276 3.960 -0.003 0.000 0.258 146 G C -0.330 174.569 174.900 -0.002 0.000 1.202 146 G CA -0.327 44.742 45.100 -0.052 0.000 0.851 146 G HN 0.550 nan 8.290 nan 0.000 0.556 147 N N -1.152 117.585 118.700 0.063 0.000 2.292 147 N HA 0.067 4.805 4.740 -0.003 0.000 0.303 147 N C 1.101 176.706 175.510 0.159 0.000 1.140 147 N CA -0.809 52.295 53.050 0.090 0.000 0.788 147 N CB 1.485 39.982 38.487 0.017 0.000 1.361 147 N HN 0.638 nan 8.380 nan 0.000 0.489 148 N N -0.108 118.690 118.700 0.163 0.000 2.626 148 N HA -0.104 4.634 4.740 -0.003 0.000 0.193 148 N C -0.334 175.217 175.510 0.068 0.000 1.213 148 N CA 0.279 53.449 53.050 0.200 0.000 0.914 148 N CB 0.231 38.833 38.487 0.193 0.000 0.994 148 N HN 0.325 nan 8.380 nan 0.000 0.447 149 T N 0.278 114.689 114.554 -0.238 0.000 2.916 149 T HA 0.306 4.654 4.350 -0.003 0.000 0.298 149 T C -2.644 171.550 174.700 -0.845 0.000 1.031 149 T CA -1.983 59.593 62.100 -0.873 0.000 0.993 149 T CB 2.079 70.267 68.868 -1.132 0.000 1.045 149 T HN -0.084 nan 8.240 nan 0.000 0.454 150 P HA 0.284 nan 4.420 nan 0.000 0.255 150 P C -0.212 176.777 177.300 -0.519 0.000 1.427 150 P CA -0.012 62.593 63.100 -0.826 0.000 0.863 150 P CB -0.738 30.348 31.700 -1.024 0.000 1.444 151 I N -5.999 114.245 120.570 -0.543 0.000 3.181 151 I HA 0.625 4.793 4.170 -0.003 0.000 0.311 151 I C -1.310 174.630 176.117 -0.295 0.000 1.287 151 I CA -1.521 59.538 61.300 -0.402 0.000 0.958 151 I CB 1.780 39.480 38.000 -0.501 0.000 1.294 151 I HN -0.338 nan 8.210 nan 0.000 0.467 152 F N 0.480 120.174 119.950 -0.426 0.000 2.640 152 F HA 0.618 5.143 4.527 -0.003 0.000 0.324 152 F C 0.172 175.738 175.800 -0.389 0.000 1.077 152 F CA -1.147 56.610 58.000 -0.405 0.000 0.965 152 F CB 1.798 40.683 39.000 -0.191 0.000 1.351 152 F HN 0.471 nan 8.300 nan 0.000 0.487 153 F N 1.726 121.206 119.950 -0.784 0.000 2.039 153 F HA -0.040 4.485 4.527 -0.003 0.000 0.294 153 F C 1.125 176.780 175.800 -0.241 0.000 1.130 153 F CA 1.370 59.037 58.000 -0.555 0.000 1.189 153 F CB -0.605 37.914 39.000 -0.802 0.000 0.983 153 F HN 0.155 nan 8.300 nan 0.000 0.471 154 I N -0.508 120.128 120.570 0.110 0.000 2.797 154 I HA 0.379 4.547 4.170 -0.003 0.000 0.310 154 I C 1.020 177.244 176.117 0.179 0.000 0.990 154 I CA -0.839 60.562 61.300 0.168 0.000 1.228 154 I CB 1.480 39.645 38.000 0.274 0.000 1.406 154 I HN 0.152 nan 8.210 nan 0.000 0.534 155 R N 0.546 121.131 120.500 0.142 0.000 2.508 155 R HA 0.366 4.704 4.340 -0.003 0.000 0.300 155 R C -0.687 175.691 176.300 0.130 0.000 0.970 155 R CA -0.318 55.860 56.100 0.129 0.000 1.102 155 R CB 0.233 30.589 30.300 0.092 0.000 1.246 155 R HN 0.727 nan 8.270 nan 0.000 0.539 156 D N 0.237 120.727 120.400 0.149 0.000 2.757 156 D HA 0.287 4.925 4.640 -0.003 0.000 0.249 156 D C 0.432 176.829 176.300 0.163 0.000 1.168 156 D CA -0.395 53.683 54.000 0.130 0.000 0.870 156 D CB 2.289 43.160 40.800 0.119 0.000 1.411 156 D HN 0.060 nan 8.370 nan 0.000 0.525 157 A N 4.112 127.002 122.820 0.118 0.000 2.084 157 A HA -0.137 4.181 4.320 -0.003 0.000 0.221 157 A C 2.097 179.799 177.584 0.196 0.000 1.161 157 A CA 0.914 53.028 52.037 0.128 0.000 0.653 157 A CB -0.342 18.683 19.000 0.042 0.000 0.802 157 A HN 0.708 nan 8.150 nan 0.000 0.457 158 L N -1.500 119.818 121.223 0.158 0.000 2.109 158 L HA -0.038 4.300 4.340 -0.003 0.000 0.207 158 L C 1.572 178.551 176.870 0.181 0.000 1.086 158 L CA 0.810 55.738 54.840 0.146 0.000 0.760 158 L CB -0.095 42.024 42.059 0.100 0.000 0.910 158 L HN 0.346 nan 8.230 nan 0.000 0.437 159 L N -1.052 120.308 121.223 0.229 0.000 2.660 159 L HA -0.082 4.256 4.340 -0.003 0.000 0.238 159 L C 1.411 178.483 176.870 0.336 0.000 1.161 159 L CA 0.431 55.437 54.840 0.275 0.000 0.937 159 L CB -0.234 42.014 42.059 0.315 0.000 1.122 159 L HN 0.136 nan 8.230 nan 0.000 0.435 160 F N 1.316 121.369 119.950 0.172 0.000 2.147 160 F HA 0.096 4.621 4.527 -0.003 0.000 0.291 160 F C -0.654 175.193 175.800 0.079 0.000 1.093 160 F CA 0.134 58.260 58.000 0.209 0.000 1.263 160 F CB -1.223 37.900 39.000 0.204 0.000 1.036 160 F HN 0.093 nan 8.300 nan 0.000 0.481 161 P HA -0.143 nan 4.420 nan 0.000 0.217 161 P C 1.824 178.687 177.300 -0.728 0.000 1.148 161 P CA 2.149 64.904 63.100 -0.575 0.000 0.828 161 P CB -0.106 31.406 31.700 -0.313 0.000 0.783 162 S N -1.165 114.291 115.700 -0.406 0.000 2.356 162 S HA -0.156 4.312 4.470 -0.003 0.000 0.223 162 S C 1.571 175.777 174.600 -0.657 0.000 1.032 162 S CA 0.968 58.943 58.200 -0.375 0.000 1.005 162 S CB -1.181 61.944 63.200 -0.126 0.000 0.867 162 S HN 0.132 nan 8.310 nan 0.000 0.449 163 F N 3.369 122.812 119.950 -0.845 0.000 2.025 163 F HA -0.182 4.343 4.527 -0.003 0.000 0.297 163 F C 1.901 177.259 175.800 -0.737 0.000 1.132 163 F CA 1.326 58.703 58.000 -1.038 0.000 1.191 163 F CB -0.704 38.067 39.000 -0.382 0.000 0.963 163 F HN 0.067 nan 8.300 nan 0.000 0.481 164 I N 0.460 120.407 120.570 -1.039 0.000 2.194 164 I HA -0.363 3.805 4.170 -0.003 0.000 0.246 164 I C 2.560 178.320 176.117 -0.595 0.000 1.093 164 I CA 2.050 62.795 61.300 -0.926 0.000 1.355 164 I CB -1.861 35.732 38.000 -0.678 0.000 1.046 164 I HN 0.395 nan 8.210 nan 0.000 0.413 165 H N 0.903 119.639 119.070 -0.557 0.000 2.290 165 H HA -0.165 4.389 4.556 -0.003 0.000 0.298 165 H C 2.572 177.639 175.328 -0.436 0.000 1.087 165 H CA 1.753 57.561 56.048 -0.401 0.000 1.291 165 H CB 0.111 29.689 29.762 -0.306 0.000 1.369 165 H HN 0.417 nan 8.280 nan 0.000 0.492 166 S N 0.736 116.178 115.700 -0.430 0.000 2.387 166 S HA -0.235 4.233 4.470 -0.003 0.000 0.230 166 S C 1.946 176.265 174.600 -0.468 0.000 1.035 166 S CA 1.232 59.161 58.200 -0.451 0.000 1.014 166 S CB -0.188 62.650 63.200 -0.603 0.000 0.836 166 S HN 0.426 nan 8.310 nan 0.000 0.466 167 Q N 1.391 120.822 119.800 -0.615 0.000 2.049 167 Q HA 0.110 4.448 4.340 -0.003 0.000 0.198 167 Q C 1.125 176.927 176.000 -0.331 0.000 0.971 167 Q CA 0.930 56.416 55.803 -0.530 0.000 0.833 167 Q CB -0.184 28.139 28.738 -0.692 0.000 0.896 167 Q HN 0.652 nan 8.270 nan 0.000 0.434 168 K N 0.988 121.213 120.400 -0.292 0.000 2.400 168 K HA 0.097 4.415 4.320 -0.003 0.000 0.253 168 K C 0.572 177.062 176.600 -0.183 0.000 1.076 168 K CA -0.453 55.713 56.287 -0.203 0.000 0.887 168 K CB 0.200 32.609 32.500 -0.153 0.000 1.168 168 K HN 0.035 nan 8.250 nan 0.000 0.505 169 R N 1.935 122.329 120.500 -0.176 0.000 2.738 169 R HA -0.017 4.321 4.340 -0.003 0.000 0.268 169 R C 0.434 176.666 176.300 -0.112 0.000 1.062 169 R CA -0.315 55.677 56.100 -0.179 0.000 1.158 169 R CB -0.286 29.823 30.300 -0.318 0.000 1.046 169 R HN 0.682 nan 8.270 nan 0.000 0.493 170 N N 2.596 121.251 118.700 -0.076 0.000 2.530 170 N HA 0.027 4.765 4.740 -0.003 0.000 0.273 170 N C -1.649 173.847 175.510 -0.022 0.000 1.173 170 N CA -1.399 51.618 53.050 -0.055 0.000 0.967 170 N CB 1.143 39.610 38.487 -0.033 0.000 1.109 170 N HN 0.199 nan 8.380 nan 0.000 0.453 171 P HA -0.196 nan 4.420 nan 0.000 0.219 171 P C 0.775 178.060 177.300 -0.025 0.000 1.144 171 P CA 1.533 64.598 63.100 -0.058 0.000 0.806 171 P CB 0.458 32.104 31.700 -0.090 0.000 0.771 172 Q N -0.421 119.373 119.800 -0.010 0.000 2.527 172 Q HA -0.035 4.303 4.340 -0.003 0.000 0.194 172 Q C 2.215 178.228 176.000 0.022 0.000 0.963 172 Q CA 1.330 57.131 55.803 -0.003 0.000 0.861 172 Q CB -0.551 28.184 28.738 -0.006 0.000 1.051 172 Q HN 0.120 nan 8.270 nan 0.000 0.605 173 T N -2.121 112.451 114.554 0.030 0.000 2.788 173 T HA -0.190 4.158 4.350 -0.003 0.000 0.268 173 T C 0.574 175.349 174.700 0.124 0.000 1.044 173 T CA 1.671 63.800 62.100 0.049 0.000 1.139 173 T CB -0.347 68.538 68.868 0.029 0.000 0.867 173 T HN 0.719 nan 8.240 nan 0.000 0.454 174 H N -0.460 118.587 119.070 -0.038 0.000 3.278 174 H HA -0.081 4.473 4.556 -0.003 0.000 0.208 174 H C -0.621 174.685 175.328 -0.038 0.000 1.117 174 H CA 0.312 56.335 56.048 -0.041 0.000 1.150 174 H CB -2.113 27.630 29.762 -0.033 0.000 1.146 174 H HN 0.536 nan 8.280 nan 0.000 0.316 175 L N 0.859 122.050 121.223 -0.054 0.000 2.344 175 L HA 0.401 4.739 4.340 -0.003 0.000 0.272 175 L C 0.713 177.527 176.870 -0.093 0.000 1.035 175 L CA -1.243 53.545 54.840 -0.087 0.000 0.807 175 L CB 1.017 43.056 42.059 -0.033 0.000 1.237 175 L HN -0.084 nan 8.230 nan 0.000 0.442 176 K N 1.497 121.838 120.400 -0.098 0.000 2.448 176 K HA 0.046 4.364 4.320 -0.003 0.000 0.278 176 K C -0.712 175.867 176.600 -0.034 0.000 1.009 176 K CA 0.129 56.365 56.287 -0.087 0.000 0.995 176 K CB 0.416 32.863 32.500 -0.089 0.000 0.917 176 K HN 0.414 nan 8.250 nan 0.000 0.481 177 D N 4.030 124.412 120.400 -0.030 0.000 2.461 177 D HA 0.210 4.848 4.640 -0.003 0.000 0.240 177 D C -1.867 174.469 176.300 0.061 0.000 1.094 177 D CA -2.204 51.803 54.000 0.011 0.000 0.868 177 D CB 1.466 42.255 40.800 -0.018 0.000 1.062 177 D HN 0.049 nan 8.370 nan 0.000 0.530 178 P HA -0.074 nan 4.420 nan 0.000 0.219 178 P C 0.727 178.129 177.300 0.171 0.000 1.146 178 P CA 0.743 64.025 63.100 0.304 0.000 0.808 178 P CB 0.625 32.568 31.700 0.404 0.000 0.779 179 D N -1.500 118.954 120.400 0.091 0.000 2.117 179 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 179 D C 1.932 178.251 176.300 0.031 0.000 0.987 179 D CA 1.219 55.248 54.000 0.049 0.000 0.829 179 D CB -0.511 40.317 40.800 0.048 0.000 0.961 179 D HN 0.104 nan 8.370 nan 0.000 0.460 180 M N -0.427 119.174 119.600 0.001 0.000 2.059 180 M HA -0.165 4.314 4.480 -0.003 0.000 0.259 180 M C 2.213 178.443 176.300 -0.118 0.000 1.072 180 M CA 0.979 56.251 55.300 -0.048 0.000 1.117 180 M CB -0.301 32.245 32.600 -0.090 0.000 1.320 180 M HN -0.063 nan 8.290 nan 0.000 0.408 181 V N -0.496 119.283 119.914 -0.225 0.000 2.215 181 V HA -0.311 3.807 4.120 -0.003 0.000 0.249 181 V C 1.871 177.623 176.094 -0.570 0.000 1.054 181 V CA 2.406 64.379 62.300 -0.546 0.000 1.012 181 V CB -1.010 30.404 31.823 -0.682 0.000 0.639 181 V HN 0.586 nan 8.190 nan 0.000 0.448 182 W N 0.078 121.223 121.300 -0.259 0.000 2.402 182 W HA -0.089 4.569 4.660 -0.003 0.000 0.286 182 W C 2.295 178.776 176.519 -0.062 0.000 1.221 182 W CA 1.244 58.528 57.345 -0.102 0.000 1.257 182 W CB -0.589 28.803 29.460 -0.114 0.000 1.120 182 W HN 0.338 nan 8.180 nan 0.000 0.551 183 D N -0.369 120.088 120.400 0.096 0.000 2.149 183 D HA -0.259 4.380 4.640 -0.003 0.000 0.198 183 D C 1.846 178.205 176.300 0.097 0.000 0.990 183 D CA 1.305 55.339 54.000 0.055 0.000 0.839 183 D CB -0.343 40.496 40.800 0.066 0.000 0.948 183 D HN 0.059 nan 8.370 nan 0.000 0.460 184 F N -0.194 119.718 119.950 -0.063 0.000 2.039 184 F HA -0.073 4.452 4.527 -0.003 0.000 0.294 184 F C 1.823 177.664 175.800 0.068 0.000 1.130 184 F CA 1.272 59.243 58.000 -0.048 0.000 1.189 184 F CB -0.667 38.232 39.000 -0.169 0.000 0.983 184 F HN 0.027 nan 8.300 nan 0.000 0.471 185 W N 1.374 122.600 121.300 -0.123 0.000 2.325 185 W HA -0.223 4.435 4.660 -0.003 0.000 0.299 185 W C 3.001 179.386 176.519 -0.223 0.000 1.215 185 W CA 2.022 59.228 57.345 -0.233 0.000 1.244 185 W CB -1.849 27.512 29.460 -0.166 0.000 1.140 185 W HN 0.278 nan 8.180 nan 0.000 0.523 186 S N -0.134 115.631 115.700 0.108 0.000 2.399 186 S HA -0.155 4.313 4.470 -0.003 0.000 0.231 186 S C 1.848 176.411 174.600 -0.061 0.000 1.022 186 S CA 1.297 59.502 58.200 0.009 0.000 0.983 186 S CB -0.995 62.222 63.200 0.028 0.000 0.803 186 S HN 0.280 nan 8.310 nan 0.000 0.480 187 L N -0.002 121.166 121.223 -0.091 0.000 2.492 187 L HA 0.215 4.554 4.340 -0.003 0.000 0.223 187 L C 0.629 177.397 176.870 -0.171 0.000 1.132 187 L CA 0.304 55.082 54.840 -0.105 0.000 0.850 187 L CB -0.193 41.823 42.059 -0.071 0.000 0.966 187 L HN 0.135 nan 8.230 nan 0.000 0.454 188 R N -0.161 120.183 120.500 -0.260 0.000 2.585 188 R HA 0.259 4.597 4.340 -0.003 0.000 0.278 188 R C -2.134 174.060 176.300 -0.177 0.000 1.663 188 R CA -1.874 54.081 56.100 -0.241 0.000 1.592 188 R CB 0.347 30.407 30.300 -0.400 0.000 1.200 188 R HN -0.138 nan 8.270 nan 0.000 0.611 189 P HA -0.194 nan 4.420 nan 0.000 0.224 189 P C 1.170 178.388 177.300 -0.137 0.000 1.142 189 P CA 0.987 63.992 63.100 -0.158 0.000 0.778 189 P CB 0.348 31.963 31.700 -0.142 0.000 0.764 190 E N 0.136 120.274 120.200 -0.103 0.000 2.265 190 E HA -0.163 4.185 4.350 -0.003 0.000 0.196 190 E C 1.481 178.025 176.600 -0.094 0.000 0.996 190 E CA 1.738 58.091 56.400 -0.079 0.000 0.832 190 E CB -1.119 28.558 29.700 -0.038 0.000 0.756 190 E HN 0.366 nan 8.360 nan 0.000 0.491 191 S N 1.372 117.005 115.700 -0.112 0.000 2.453 191 S HA -0.040 4.428 4.470 -0.003 0.000 0.231 191 S C 2.213 176.681 174.600 -0.220 0.000 1.005 191 S CA 0.490 58.606 58.200 -0.140 0.000 0.949 191 S CB -0.731 62.395 63.200 -0.123 0.000 0.774 191 S HN 0.203 nan 8.310 nan 0.000 0.510 192 L N 1.293 122.401 121.223 -0.192 0.000 2.011 192 L HA -0.329 4.009 4.340 -0.003 0.000 0.225 192 L C 2.835 179.686 176.870 -0.032 0.000 1.084 192 L CA 2.509 57.263 54.840 -0.142 0.000 0.791 192 L CB -1.235 40.740 42.059 -0.141 0.000 0.898 192 L HN 0.538 nan 8.230 nan 0.000 0.440 193 H N -0.787 118.181 119.070 -0.171 0.000 2.254 193 H HA -0.246 4.308 4.556 -0.003 0.000 0.294 193 H C 2.512 177.663 175.328 -0.295 0.000 1.071 193 H CA 1.794 57.725 56.048 -0.194 0.000 1.228 193 H CB 0.158 29.786 29.762 -0.223 0.000 1.358 193 H HN 0.267 nan 8.280 nan 0.000 0.495 194 Q N 0.626 120.130 119.800 -0.494 0.000 2.096 194 Q HA -0.116 4.222 4.340 -0.003 0.000 0.204 194 Q C 2.626 178.294 176.000 -0.552 0.000 0.982 194 Q CA 1.289 56.632 55.803 -0.765 0.000 0.850 194 Q CB -0.532 27.490 28.738 -1.193 0.000 0.901 194 Q HN 0.391 nan 8.270 nan 0.000 0.422 195 V N 0.475 120.132 119.914 -0.428 0.000 2.380 195 V HA -0.281 3.838 4.120 -0.003 0.000 0.251 195 V C 2.361 178.536 176.094 0.135 0.000 1.063 195 V CA 2.017 64.193 62.300 -0.207 0.000 1.055 195 V CB -0.546 30.982 31.823 -0.493 0.000 0.657 195 V HN 0.286 nan 8.190 nan 0.000 0.455 196 S N -0.838 114.951 115.700 0.149 0.000 2.368 196 S HA -0.133 4.336 4.470 -0.003 0.000 0.224 196 S C 1.719 176.529 174.600 0.351 0.000 1.029 196 S CA 1.533 59.963 58.200 0.383 0.000 0.988 196 S CB -0.367 63.137 63.200 0.507 0.000 0.838 196 S HN 0.607 nan 8.310 nan 0.000 0.462 197 F N 2.558 122.386 119.950 -0.203 0.000 2.075 197 F HA -0.069 4.456 4.527 -0.003 0.000 0.297 197 F C 1.963 177.751 175.800 -0.021 0.000 1.113 197 F CA 0.923 58.760 58.000 -0.272 0.000 1.218 197 F CB -0.765 37.897 39.000 -0.564 0.000 0.984 197 F HN 0.131 nan 8.300 nan 0.000 0.472 198 L N 0.218 121.629 121.223 0.312 0.000 2.010 198 L HA -0.276 4.062 4.340 -0.003 0.000 0.219 198 L C 1.802 178.745 176.870 0.122 0.000 1.077 198 L CA 2.055 57.020 54.840 0.208 0.000 0.773 198 L CB -1.582 40.559 42.059 0.136 0.000 0.892 198 L HN 0.162 nan 8.230 nan 0.000 0.436 199 F N -0.190 119.894 119.950 0.224 0.000 2.795 199 F HA 0.117 4.642 4.527 -0.003 0.000 0.303 199 F C 1.519 177.421 175.800 0.171 0.000 1.186 199 F CA 0.397 58.533 58.000 0.227 0.000 1.415 199 F CB -0.693 38.472 39.000 0.276 0.000 1.106 199 F HN 0.222 nan 8.300 nan 0.000 0.558 200 S N -1.052 114.795 115.700 0.245 0.000 2.722 200 S HA 0.148 4.616 4.470 -0.003 0.000 0.292 200 S C 1.206 175.837 174.600 0.051 0.000 1.135 200 S CA -0.855 57.428 58.200 0.140 0.000 1.003 200 S CB 1.094 64.370 63.200 0.127 0.000 1.067 200 S HN 0.171 nan 8.310 nan 0.000 0.546 201 D N 1.202 121.611 120.400 0.015 0.000 2.254 201 D HA -0.160 4.478 4.640 -0.003 0.000 0.201 201 D C 1.616 177.915 176.300 -0.002 0.000 0.998 201 D CA 1.061 55.065 54.000 0.006 0.000 0.885 201 D CB -0.202 40.591 40.800 -0.012 0.000 0.915 201 D HN 0.460 nan 8.370 nan 0.000 0.460 202 R N 0.546 121.008 120.500 -0.063 0.000 2.285 202 R HA -0.010 4.328 4.340 -0.003 0.000 0.213 202 R C 2.201 178.570 176.300 0.115 0.000 1.068 202 R CA 0.630 56.713 56.100 -0.028 0.000 1.004 202 R CB -1.007 29.097 30.300 -0.327 0.000 0.873 202 R HN 0.244 nan 8.270 nan 0.000 0.467 203 G N 0.621 109.478 108.800 0.095 0.000 2.679 203 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.212 203 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.212 203 G C 0.785 175.735 174.900 0.083 0.000 1.137 203 G CA 0.073 45.239 45.100 0.110 0.000 0.787 203 G HN 0.258 nan 8.290 nan 0.000 0.534 204 I N 1.510 122.124 120.570 0.074 0.000 2.867 204 I HA 0.205 4.374 4.170 -0.003 0.000 0.282 204 I C -2.615 173.541 176.117 0.065 0.000 1.437 204 I CA -1.803 59.536 61.300 0.065 0.000 0.918 204 I CB 1.888 39.916 38.000 0.048 0.000 1.612 204 I HN -0.152 nan 8.210 nan 0.000 0.592 205 P HA -0.012 nan 4.420 nan 0.000 0.268 205 P C -0.395 176.928 177.300 0.038 0.000 1.204 205 P CA 0.091 63.232 63.100 0.068 0.000 0.768 205 P CB 0.951 32.706 31.700 0.092 0.000 0.842 206 D N 2.916 123.336 120.400 0.032 0.000 2.348 206 D HA 0.313 4.951 4.640 -0.003 0.000 0.259 206 D C 0.937 177.216 176.300 -0.036 0.000 1.296 206 D CA 0.955 54.981 54.000 0.042 0.000 0.931 206 D CB -0.733 40.055 40.800 -0.019 0.000 1.067 206 D HN 0.684 nan 8.370 nan 0.000 0.503 207 G N 4.164 112.807 108.800 -0.262 0.000 2.888 207 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.441 207 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.441 207 G C 0.682 175.310 174.900 -0.452 0.000 1.461 207 G CA -0.172 44.602 45.100 -0.544 0.000 0.897 207 G HN 0.688 nan 8.290 nan 0.000 0.547 208 H N 0.359 119.185 119.070 -0.406 0.000 2.535 208 H HA 0.080 4.635 4.556 -0.003 0.000 0.273 208 H C 2.615 177.622 175.328 -0.535 0.000 0.983 208 H CA 1.103 56.722 56.048 -0.715 0.000 1.238 208 H CB 0.177 28.965 29.762 -1.623 0.000 1.412 208 H HN 0.477 nan 8.280 nan 0.000 0.562 209 R N 0.683 121.015 120.500 -0.281 0.000 2.339 209 R HA -0.029 4.309 4.340 -0.003 0.000 0.199 209 R C 0.065 176.048 176.300 -0.528 0.000 1.018 209 R CA 0.421 56.327 56.100 -0.322 0.000 1.036 209 R CB 0.201 30.246 30.300 -0.425 0.000 0.899 209 R HN 0.440 nan 8.270 nan 0.000 0.473 210 H N -0.196 118.849 119.070 -0.040 0.000 2.562 210 H HA 0.185 4.739 4.556 -0.003 0.000 0.249 210 H C -0.355 175.013 175.328 0.067 0.000 1.195 210 H CA -0.094 55.953 56.048 -0.001 0.000 0.938 210 H CB 0.181 29.928 29.762 -0.024 0.000 1.891 210 H HN 0.121 nan 8.280 nan 0.000 0.595 211 M N -0.879 118.835 119.600 0.189 0.000 2.324 211 M HA 0.450 4.928 4.480 -0.003 0.000 0.288 211 M C -1.423 175.047 176.300 0.283 0.000 1.097 211 M CA -0.936 54.489 55.300 0.209 0.000 0.928 211 M CB 2.730 35.414 32.600 0.140 0.000 1.648 211 M HN -0.253 nan 8.290 nan 0.000 0.460 212 D N 2.233 122.799 120.400 0.277 0.000 2.382 212 D HA 0.447 5.086 4.640 -0.003 0.000 0.240 212 D C 0.036 176.335 176.300 -0.001 0.000 1.146 212 D CA 0.408 54.498 54.000 0.151 0.000 0.897 212 D CB 1.517 42.324 40.800 0.011 0.000 1.197 212 D HN 0.874 nan 8.370 nan 0.000 0.432 213 G N 0.221 108.717 108.800 -0.507 0.000 2.448 213 G HA2 0.572 4.530 3.960 -0.003 0.000 0.324 213 G HA3 0.572 4.530 3.960 -0.003 0.000 0.324 213 G C -1.497 172.663 174.900 -1.234 0.000 1.203 213 G CA -0.431 44.203 45.100 -0.776 0.000 0.954 213 G HN 0.360 nan 8.290 nan 0.000 0.480 214 Y N -0.696 119.400 120.300 -0.339 0.000 2.609 214 Y HA 0.520 5.068 4.550 -0.003 0.000 0.342 214 Y C 1.183 177.172 175.900 0.148 0.000 1.058 214 Y CA -0.476 57.605 58.100 -0.032 0.000 1.055 214 Y CB 2.514 40.874 38.460 -0.168 0.000 1.292 214 Y HN 0.602 nan 8.280 nan 0.000 0.476 215 G N -0.554 108.512 108.800 0.443 0.000 2.662 215 G HA2 0.181 4.139 3.960 -0.003 0.000 0.212 215 G HA3 0.181 4.139 3.960 -0.003 0.000 0.212 215 G C 0.802 175.887 174.900 0.308 0.000 1.141 215 G CA 0.761 46.110 45.100 0.415 0.000 0.797 215 G HN 0.687 nan 8.290 nan 0.000 0.531 216 S N -0.529 115.268 115.700 0.162 0.000 2.859 216 S HA -0.263 4.205 4.470 -0.003 0.000 0.245 216 S C 0.890 175.418 174.600 -0.119 0.000 1.352 216 S CA 1.493 59.630 58.200 -0.106 0.000 2.857 216 S CB -1.299 61.717 63.200 -0.307 0.000 1.421 216 S HN 0.628 nan 8.310 nan 0.000 0.495 217 H N 2.609 121.655 119.070 -0.040 0.000 2.852 217 H HA 0.276 4.830 4.556 -0.003 0.000 0.362 217 H C 0.547 175.652 175.328 -0.372 0.000 1.122 217 H CA 1.047 56.920 56.048 -0.292 0.000 1.419 217 H CB 0.011 29.409 29.762 -0.606 0.000 1.401 217 H HN 0.428 nan 8.280 nan 0.000 0.609 218 T N 3.953 118.409 114.554 -0.163 0.000 2.856 218 T HA 0.345 4.693 4.350 -0.003 0.000 0.292 218 T C 0.045 174.671 174.700 -0.123 0.000 0.980 218 T CA -0.176 61.903 62.100 -0.035 0.000 1.091 218 T CB 0.091 69.045 68.868 0.144 0.000 0.936 218 T HN 0.215 nan 8.240 nan 0.000 0.503 219 F N 1.103 121.266 119.950 0.355 0.000 2.618 219 F HA 0.584 5.109 4.527 -0.003 0.000 0.332 219 F C 0.424 176.477 175.800 0.422 0.000 1.061 219 F CA -1.288 56.946 58.000 0.389 0.000 0.974 219 F CB 1.631 40.911 39.000 0.467 0.000 1.310 219 F HN 0.258 nan 8.300 nan 0.000 0.491 220 K N 2.129 122.861 120.400 0.554 0.000 2.307 220 K HA 0.616 4.934 4.320 -0.003 0.000 0.263 220 K C -1.600 175.160 176.600 0.266 0.000 0.973 220 K CA -0.342 56.166 56.287 0.368 0.000 0.846 220 K CB 0.847 33.553 32.500 0.343 0.000 1.100 220 K HN 0.638 nan 8.250 nan 0.000 0.438 221 L N 3.846 125.169 121.223 0.167 0.000 2.343 221 L HA 0.531 4.869 4.340 -0.003 0.000 0.275 221 L C -0.744 176.160 176.870 0.057 0.000 1.056 221 L CA -1.201 53.708 54.840 0.115 0.000 0.804 221 L CB 1.903 44.011 42.059 0.081 0.000 1.203 221 L HN 0.363 nan 8.230 nan 0.000 0.440 222 V N 1.512 121.452 119.914 0.042 0.000 2.488 222 V HA 0.232 4.350 4.120 -0.003 0.000 0.293 222 V C -0.293 175.801 176.094 -0.000 0.000 1.027 222 V CA -0.993 61.297 62.300 -0.016 0.000 0.862 222 V CB 1.449 33.269 31.823 -0.006 0.000 1.008 222 V HN 0.907 nan 8.190 nan 0.000 0.428 223 N N 4.397 123.088 118.700 -0.014 0.000 2.381 223 N HA 0.444 5.182 4.740 -0.003 0.000 0.289 223 N C 1.369 176.866 175.510 -0.021 0.000 1.288 223 N CA 0.096 53.141 53.050 -0.008 0.000 0.960 223 N CB 0.568 39.044 38.487 -0.019 0.000 1.116 223 N HN 0.503 nan 8.380 nan 0.000 0.557 224 A N -1.394 121.412 122.820 -0.023 0.000 2.019 224 A HA -0.106 4.212 4.320 -0.003 0.000 0.219 224 A C 0.568 178.135 177.584 -0.027 0.000 1.164 224 A CA 1.402 53.425 52.037 -0.023 0.000 0.644 224 A CB -0.636 18.348 19.000 -0.027 0.000 0.805 224 A HN 0.699 nan 8.150 nan 0.000 0.449 225 D N -0.644 119.734 120.400 -0.037 0.000 2.587 225 D HA 0.315 4.953 4.640 -0.003 0.000 0.233 225 D C 1.129 177.401 176.300 -0.047 0.000 1.213 225 D CA 0.657 54.634 54.000 -0.039 0.000 0.827 225 D CB -0.308 40.466 40.800 -0.044 0.000 1.006 225 D HN 0.467 nan 8.370 nan 0.000 0.490 226 G N 1.618 110.393 108.800 -0.043 0.000 2.269 226 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.277 226 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.277 226 G C 0.107 174.911 174.900 -0.160 0.000 1.008 226 G CA 0.191 45.260 45.100 -0.052 0.000 0.774 226 G HN 0.398 nan 8.290 nan 0.000 0.511 227 E N 0.420 120.530 120.200 -0.150 0.000 2.223 227 E HA 0.562 4.910 4.350 -0.003 0.000 0.282 227 E C 0.768 177.230 176.600 -0.229 0.000 1.046 227 E CA 0.152 56.438 56.400 -0.190 0.000 0.857 227 E CB 1.038 30.677 29.700 -0.102 0.000 1.055 227 E HN 0.522 nan 8.360 nan 0.000 0.409 228 A N 2.830 125.421 122.820 -0.382 0.000 2.247 228 A HA 0.796 5.114 4.320 -0.003 0.000 0.313 228 A C -0.429 177.134 177.584 -0.036 0.000 1.109 228 A CA -0.538 51.333 52.037 -0.276 0.000 0.890 228 A CB 1.078 19.783 19.000 -0.491 0.000 1.239 228 A HN 0.634 nan 8.150 nan 0.000 0.506 229 V N -3.457 116.491 119.914 0.057 0.000 2.859 229 V HA 0.405 4.523 4.120 -0.003 0.000 0.257 229 V C -1.499 174.580 176.094 -0.026 0.000 1.691 229 V CA -1.182 61.137 62.300 0.031 0.000 0.901 229 V CB -0.700 31.127 31.823 0.007 0.000 1.246 229 V HN 0.853 nan 8.190 nan 0.000 0.466 230 Y N 3.276 123.630 120.300 0.090 0.000 2.296 230 Y HA 0.772 5.320 4.550 -0.003 0.000 0.343 230 Y C 1.112 177.142 175.900 0.217 0.000 1.292 230 Y CA 0.680 58.871 58.100 0.152 0.000 1.490 230 Y CB 1.084 39.597 38.460 0.088 0.000 1.359 230 Y HN 1.401 nan 8.280 nan 0.000 0.599 231 C N 0.129 119.728 119.300 0.497 0.000 3.312 231 C HA 0.689 5.148 4.460 -0.003 0.000 0.332 231 C C -1.859 173.106 174.990 -0.042 0.000 1.340 231 C CA -1.391 57.751 59.018 0.206 0.000 1.265 231 C CB 1.770 29.465 27.740 -0.076 0.000 1.563 231 C HN 0.738 nan 8.230 nan 0.000 0.471 232 K N 1.276 121.492 120.400 -0.306 0.000 2.324 232 K HA 0.615 4.934 4.320 -0.003 0.000 0.253 232 K C -1.709 174.852 176.600 -0.065 0.000 0.932 232 K CA -0.153 56.015 56.287 -0.198 0.000 0.799 232 K CB 1.777 33.952 32.500 -0.542 0.000 1.154 232 K HN 0.725 nan 8.250 nan 0.000 0.425 233 F N 2.458 122.593 119.950 0.309 0.000 2.404 233 F HA 0.316 4.841 4.527 -0.003 0.000 0.354 233 F C 0.651 176.791 175.800 0.568 0.000 1.122 233 F CA -0.246 57.933 58.000 0.300 0.000 1.080 233 F CB 0.921 40.008 39.000 0.145 0.000 1.131 233 F HN 0.359 nan 8.300 nan 0.000 0.471 234 H N 3.066 122.348 119.070 0.353 0.000 2.637 234 H HA 0.438 4.992 4.556 -0.003 0.000 0.363 234 H C -1.509 174.060 175.328 0.402 0.000 1.131 234 H CA -1.169 55.006 56.048 0.212 0.000 1.183 234 H CB 2.315 32.123 29.762 0.077 0.000 1.637 234 H HN 0.519 nan 8.280 nan 0.000 0.531 235 Y N -0.230 120.119 120.300 0.081 0.000 2.422 235 Y HA 0.362 4.910 4.550 -0.003 0.000 0.344 235 Y C -0.807 175.284 175.900 0.318 0.000 1.097 235 Y CA -1.385 56.844 58.100 0.216 0.000 1.307 235 Y CB -0.139 38.368 38.460 0.078 0.000 1.102 235 Y HN 0.316 nan 8.280 nan 0.000 0.520 236 K N 1.209 121.845 120.400 0.394 0.000 2.237 236 K HA 0.283 4.601 4.320 -0.003 0.000 0.270 236 K C 0.440 177.288 176.600 0.413 0.000 1.015 236 K CA -0.500 55.980 56.287 0.321 0.000 0.949 236 K CB 1.045 33.667 32.500 0.204 0.000 0.976 236 K HN 0.712 nan 8.250 nan 0.000 0.472 237 T N 1.215 115.924 114.554 0.259 0.000 2.940 237 T HA -0.017 4.331 4.350 -0.003 0.000 0.309 237 T C 0.262 174.824 174.700 -0.231 0.000 1.056 237 T CA -0.238 61.693 62.100 -0.281 0.000 1.137 237 T CB 0.239 69.017 68.868 -0.150 0.000 0.976 237 T HN 0.413 nan 8.240 nan 0.000 0.547 238 D N 3.392 123.543 120.400 -0.415 0.000 2.369 238 D HA 0.105 4.743 4.640 -0.003 0.000 0.211 238 D C 1.186 177.367 176.300 -0.200 0.000 1.077 238 D CA 0.216 54.100 54.000 -0.194 0.000 0.842 238 D CB 0.567 41.281 40.800 -0.144 0.000 0.947 238 D HN 0.467 nan 8.370 nan 0.000 0.509 239 Q N 0.143 119.763 119.800 -0.301 0.000 2.282 239 Q HA 0.376 4.714 4.340 -0.003 0.000 0.206 239 Q C 0.511 176.476 176.000 -0.059 0.000 0.878 239 Q CA 0.004 55.660 55.803 -0.245 0.000 0.944 239 Q CB 1.043 29.488 28.738 -0.487 0.000 1.100 239 Q HN 0.186 nan 8.270 nan 0.000 0.509 240 G N 0.838 109.632 108.800 -0.010 0.000 2.862 240 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.686 240 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.686 240 G C -0.727 174.294 174.900 0.201 0.000 1.134 240 G CA -0.953 44.206 45.100 0.098 0.000 0.791 240 G HN 0.088 nan 8.290 nan 0.000 0.592 241 I N 2.577 123.233 120.570 0.144 0.000 2.587 241 I HA 0.294 4.463 4.170 -0.003 0.000 0.284 241 I C 0.553 176.733 176.117 0.106 0.000 1.134 241 I CA 0.471 61.862 61.300 0.152 0.000 1.410 241 I CB 1.167 39.239 38.000 0.120 0.000 1.392 241 I HN 0.501 nan 8.210 nan 0.000 0.545 242 K N 6.508 126.962 120.400 0.090 0.000 2.498 242 K HA 0.499 4.817 4.320 -0.003 0.000 0.254 242 K C -1.410 175.158 176.600 -0.054 0.000 0.933 242 K CA -0.630 55.594 56.287 -0.105 0.000 0.806 242 K CB 2.113 34.273 32.500 -0.567 0.000 1.301 242 K HN 0.547 nan 8.250 nan 0.000 0.432 243 N N 2.757 121.427 118.700 -0.050 0.000 2.396 243 N HA 0.362 5.100 4.740 -0.003 0.000 0.275 243 N C -0.803 174.701 175.510 -0.010 0.000 1.218 243 N CA -0.669 52.377 53.050 -0.008 0.000 0.812 243 N CB 1.484 39.979 38.487 0.013 0.000 1.592 243 N HN 0.371 nan 8.380 nan 0.000 0.480 244 L N 1.397 122.629 121.223 0.015 0.000 2.367 244 L HA 0.209 4.547 4.340 -0.003 0.000 0.275 244 L C 1.441 178.315 176.870 0.006 0.000 1.129 244 L CA -0.321 54.526 54.840 0.012 0.000 0.839 244 L CB 0.459 42.539 42.059 0.036 0.000 1.133 244 L HN 0.661 nan 8.230 nan 0.000 0.453 245 S N 2.186 117.882 115.700 -0.005 0.000 2.598 245 S HA 0.062 4.530 4.470 -0.003 0.000 0.256 245 S C 1.152 175.757 174.600 0.008 0.000 1.350 245 S CA -0.832 57.370 58.200 0.002 0.000 0.984 245 S CB 1.016 64.212 63.200 -0.005 0.000 0.930 245 S HN 0.346 nan 8.310 nan 0.000 0.577 246 V N 1.131 121.059 119.914 0.023 0.000 2.913 246 V HA -0.059 4.059 4.120 -0.003 0.000 0.260 246 V C 2.538 178.642 176.094 0.017 0.000 1.098 246 V CA 1.650 63.969 62.300 0.032 0.000 1.121 246 V CB -1.106 30.752 31.823 0.059 0.000 0.714 246 V HN 0.788 nan 8.190 nan 0.000 0.487 247 E N -0.101 120.102 120.200 0.005 0.000 2.102 247 E HA -0.102 4.246 4.350 -0.003 0.000 0.190 247 E C 1.844 178.423 176.600 -0.035 0.000 0.971 247 E CA 0.848 57.244 56.400 -0.006 0.000 0.821 247 E CB -0.090 29.608 29.700 -0.003 0.000 0.777 247 E HN 0.616 nan 8.360 nan 0.000 0.460 248 D N 0.934 121.305 120.400 -0.047 0.000 2.149 248 D HA -0.066 4.572 4.640 -0.003 0.000 0.201 248 D C 1.838 178.069 176.300 -0.115 0.000 0.972 248 D CA 0.942 54.889 54.000 -0.089 0.000 0.835 248 D CB 0.038 40.786 40.800 -0.086 0.000 0.966 248 D HN 0.065 nan 8.370 nan 0.000 0.476 249 A N 1.443 124.222 122.820 -0.068 0.000 1.902 249 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 249 A C 2.348 179.886 177.584 -0.076 0.000 1.181 249 A CA 2.104 54.107 52.037 -0.056 0.000 0.623 249 A CB -0.558 18.438 19.000 -0.008 0.000 0.818 249 A HN 0.244 nan 8.150 nan 0.000 0.443 250 A N -0.663 122.120 122.820 -0.061 0.000 1.897 250 A HA -0.088 4.230 4.320 -0.003 0.000 0.215 250 A C 2.242 179.728 177.584 -0.164 0.000 1.181 250 A CA 1.507 53.511 52.037 -0.055 0.000 0.620 250 A CB -0.478 18.521 19.000 -0.001 0.000 0.821 250 A HN 0.525 nan 8.150 nan 0.000 0.443 251 R N -0.364 120.016 120.500 -0.199 0.000 2.088 251 R HA -0.115 4.223 4.340 -0.003 0.000 0.232 251 R C 2.088 178.034 176.300 -0.591 0.000 1.136 251 R CA 1.867 57.741 56.100 -0.376 0.000 0.926 251 R CB -0.559 29.617 30.300 -0.207 0.000 0.837 251 R HN 0.513 nan 8.270 nan 0.000 0.429 252 L N 0.414 121.416 121.223 -0.367 0.000 2.081 252 L HA -0.237 4.101 4.340 -0.003 0.000 0.212 252 L C 2.713 179.421 176.870 -0.269 0.000 1.080 252 L CA 1.354 55.987 54.840 -0.345 0.000 0.754 252 L CB -0.659 41.175 42.059 -0.374 0.000 0.893 252 L HN 0.390 nan 8.230 nan 0.000 0.433 253 A N 0.637 123.329 122.820 -0.214 0.000 1.940 253 A HA -0.303 4.015 4.320 -0.003 0.000 0.221 253 A C 1.974 179.524 177.584 -0.056 0.000 1.190 253 A CA 2.600 54.579 52.037 -0.097 0.000 0.647 253 A CB -0.902 18.069 19.000 -0.048 0.000 0.821 253 A HN 0.775 nan 8.150 nan 0.000 0.457 254 H N -2.742 116.315 119.070 -0.021 0.000 2.604 254 H HA 0.343 4.897 4.556 -0.003 0.000 0.273 254 H C 1.630 176.945 175.328 -0.021 0.000 0.971 254 H CA 0.643 56.681 56.048 -0.016 0.000 1.249 254 H CB -0.368 29.385 29.762 -0.016 0.000 1.449 254 H HN 0.543 nan 8.280 nan 0.000 0.512 255 E N 0.213 120.310 120.200 -0.172 0.000 2.015 255 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 255 E C 0.094 176.676 176.600 -0.031 0.000 0.991 255 E CA 1.307 57.685 56.400 -0.035 0.000 0.802 255 E CB 0.201 29.798 29.700 -0.172 0.000 0.759 255 E HN 0.352 nan 8.360 nan 0.000 0.447 256 D N -0.789 119.563 120.400 -0.079 0.000 2.400 256 D HA 0.136 4.775 4.640 -0.003 0.000 0.272 256 D C -2.195 174.117 176.300 0.020 0.000 1.220 256 D CA -2.114 51.875 54.000 -0.019 0.000 0.897 256 D CB 1.081 41.867 40.800 -0.022 0.000 1.134 256 D HN -0.205 nan 8.370 nan 0.000 0.507 257 P HA -0.056 nan 4.420 nan 0.000 0.218 257 P C 0.130 177.473 177.300 0.071 0.000 1.148 257 P CA 0.946 64.072 63.100 0.044 0.000 0.822 257 P CB 0.348 32.071 31.700 0.038 0.000 0.784 258 D N -2.133 118.309 120.400 0.071 0.000 2.706 258 D HA 0.026 4.664 4.640 -0.003 0.000 0.236 258 D C 1.106 177.476 176.300 0.117 0.000 1.231 258 D CA -0.329 53.717 54.000 0.076 0.000 0.828 258 D CB -0.792 40.026 40.800 0.030 0.000 1.015 258 D HN 0.293 nan 8.370 nan 0.000 0.484 259 Y N 1.415 121.704 120.300 -0.018 0.000 2.165 259 Y HA -0.233 4.315 4.550 -0.003 0.000 0.286 259 Y C 2.294 178.157 175.900 -0.061 0.000 1.155 259 Y CA 1.723 59.799 58.100 -0.039 0.000 1.164 259 Y CB 0.174 38.599 38.460 -0.058 0.000 0.978 259 Y HN 0.126 nan 8.280 nan 0.000 0.513 260 G N 0.493 109.156 108.800 -0.229 0.000 2.421 260 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.216 260 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.216 260 G C 1.572 176.405 174.900 -0.110 0.000 1.171 260 G CA 1.102 45.906 45.100 -0.493 0.000 0.775 260 G HN 0.424 nan 8.290 nan 0.000 0.543 261 L N -0.291 120.996 121.223 0.106 0.000 1.956 261 L HA -0.135 4.203 4.340 -0.003 0.000 0.216 261 L C 2.970 179.928 176.870 0.148 0.000 1.073 261 L CA 1.790 56.739 54.840 0.183 0.000 0.762 261 L CB -0.465 41.664 42.059 0.116 0.000 0.889 261 L HN 0.162 nan 8.230 nan 0.000 0.433 262 R N -0.074 120.474 120.500 0.080 0.000 2.119 262 R HA -0.260 4.078 4.340 -0.003 0.000 0.246 262 R C 2.151 178.516 176.300 0.109 0.000 1.146 262 R CA 2.246 58.401 56.100 0.091 0.000 0.962 262 R CB -0.471 29.881 30.300 0.086 0.000 0.863 262 R HN 0.496 nan 8.270 nan 0.000 0.442 263 D N 0.202 120.589 120.400 -0.021 0.000 2.117 263 D HA -0.184 4.454 4.640 -0.003 0.000 0.198 263 D C 1.944 178.250 176.300 0.010 0.000 0.982 263 D CA 1.088 55.043 54.000 -0.076 0.000 0.828 263 D CB -0.009 40.572 40.800 -0.365 0.000 0.967 263 D HN 0.243 nan 8.370 nan 0.000 0.464 264 L N 0.010 121.263 121.223 0.050 0.000 2.056 264 L HA -0.034 4.305 4.340 -0.003 0.000 0.207 264 L C 2.307 179.298 176.870 0.201 0.000 1.078 264 L CA 1.386 56.305 54.840 0.132 0.000 0.749 264 L CB -1.129 41.070 42.059 0.233 0.000 0.901 264 L HN 0.020 nan 8.230 nan 0.000 0.433 265 F N 0.593 120.613 119.950 0.117 0.000 2.046 265 F HA -0.263 4.263 4.527 -0.003 0.000 0.297 265 F C 2.383 178.245 175.800 0.104 0.000 1.123 265 F CA 2.042 60.122 58.000 0.133 0.000 1.199 265 F CB -0.562 38.516 39.000 0.130 0.000 0.972 265 F HN 0.216 nan 8.300 nan 0.000 0.474 266 N N 1.031 119.980 118.700 0.414 0.000 2.021 266 N HA -0.268 4.470 4.740 -0.003 0.000 0.198 266 N C 2.023 177.573 175.510 0.067 0.000 1.041 266 N CA 1.771 54.975 53.050 0.256 0.000 0.862 266 N CB -1.230 37.380 38.487 0.206 0.000 1.048 266 N HN 0.445 nan 8.380 nan 0.000 0.427 267 A N 1.943 124.788 122.820 0.043 0.000 1.870 267 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 267 A C 2.398 179.936 177.584 -0.076 0.000 1.286 267 A CA 2.115 54.139 52.037 -0.022 0.000 0.682 267 A CB -1.256 17.740 19.000 -0.006 0.000 0.844 267 A HN 0.312 nan 8.150 nan 0.000 0.460 268 I N -0.406 120.157 120.570 -0.012 0.000 2.068 268 I HA -0.378 3.790 4.170 -0.003 0.000 0.238 268 I C 2.975 179.059 176.117 -0.055 0.000 1.046 268 I CA 1.557 62.890 61.300 0.054 0.000 1.306 268 I CB -0.740 37.330 38.000 0.117 0.000 1.023 268 I HN 0.441 nan 8.210 nan 0.000 0.399 269 A N 0.352 123.070 122.820 -0.170 0.000 2.023 269 A HA -0.285 4.034 4.320 -0.003 0.000 0.223 269 A C 1.986 179.516 177.584 -0.089 0.000 1.180 269 A CA 2.645 54.578 52.037 -0.172 0.000 0.659 269 A CB -1.276 17.611 19.000 -0.187 0.000 0.817 269 A HN 0.625 nan 8.150 nan 0.000 0.466 270 T N -4.988 109.503 114.554 -0.106 0.000 3.258 270 T HA 0.470 4.818 4.350 -0.003 0.000 0.259 270 T C 1.221 175.771 174.700 -0.250 0.000 0.963 270 T CA 0.781 62.809 62.100 -0.120 0.000 0.919 270 T CB -0.146 68.681 68.868 -0.067 0.000 1.110 270 T HN 1.744 nan 8.240 nan 0.000 0.550 271 G N 2.193 110.744 108.800 -0.415 0.000 2.284 271 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.268 271 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.268 271 G C 0.488 174.649 174.900 -1.232 0.000 0.980 271 G CA 0.301 44.843 45.100 -0.930 0.000 0.631 271 G HN 0.694 nan 8.290 nan 0.000 0.548 272 N N 0.941 119.260 118.700 -0.633 0.000 2.819 272 N HA 0.241 4.980 4.740 -0.003 0.000 0.284 272 N C -0.352 174.970 175.510 -0.312 0.000 1.196 272 N CA -0.170 52.650 53.050 -0.384 0.000 1.114 272 N CB -0.492 37.883 38.487 -0.186 0.000 1.437 272 N HN 0.331 nan 8.380 nan 0.000 0.518 273 Y N 1.795 122.080 120.300 -0.025 0.000 2.377 273 Y HA 0.306 4.854 4.550 -0.003 0.000 0.330 273 Y C -1.527 174.335 175.900 -0.063 0.000 1.108 273 Y CA -2.328 55.756 58.100 -0.026 0.000 1.308 273 Y CB -0.066 38.382 38.460 -0.020 0.000 1.216 273 Y HN 0.365 nan 8.280 nan 0.000 0.518 274 P HA 0.371 nan 4.420 nan 0.000 0.281 274 P C -0.900 176.319 177.300 -0.134 0.000 1.249 274 P CA -0.630 62.383 63.100 -0.146 0.000 0.810 274 P CB 1.605 33.222 31.700 -0.138 0.000 1.008 275 S N -0.081 115.360 115.700 -0.431 0.000 2.618 275 S HA 0.774 5.242 4.470 -0.003 0.000 0.277 275 S C -1.705 172.693 174.600 -0.337 0.000 1.138 275 S CA -0.764 57.362 58.200 -0.124 0.000 0.844 275 S CB 1.521 64.716 63.200 -0.008 0.000 1.127 275 S HN 0.502 nan 8.310 nan 0.000 0.474 276 W N 0.385 121.803 121.300 0.196 0.000 3.138 276 W HA 0.417 5.075 4.660 -0.003 0.000 0.331 276 W C -1.065 175.592 176.519 0.230 0.000 1.166 276 W CA -0.600 56.894 57.345 0.249 0.000 1.212 276 W CB 2.446 32.132 29.460 0.377 0.000 1.399 276 W HN 0.635 nan 8.180 nan 0.000 0.514 277 T N 3.337 118.145 114.554 0.423 0.000 2.837 277 T HA 0.420 4.768 4.350 -0.003 0.000 0.285 277 T C -0.677 174.197 174.700 0.289 0.000 0.984 277 T CA -0.419 61.836 62.100 0.258 0.000 1.049 277 T CB 1.345 70.303 68.868 0.149 0.000 0.947 277 T HN 0.205 nan 8.240 nan 0.000 0.472 278 L N 4.745 126.043 121.223 0.126 0.000 2.287 278 L HA 0.563 4.901 4.340 -0.003 0.000 0.287 278 L C -1.404 175.449 176.870 -0.028 0.000 1.022 278 L CA -0.336 54.609 54.840 0.175 0.000 0.814 278 L CB 0.235 42.361 42.059 0.111 0.000 1.217 278 L HN 0.572 nan 8.230 nan 0.000 0.420 279 Y N 5.045 125.398 120.300 0.087 0.000 2.732 279 Y HA 0.815 5.363 4.550 -0.003 0.000 0.327 279 Y C -0.002 175.820 175.900 -0.131 0.000 1.162 279 Y CA -1.215 56.860 58.100 -0.041 0.000 1.238 279 Y CB 1.004 39.420 38.460 -0.073 0.000 1.443 279 Y HN 0.454 nan 8.280 nan 0.000 0.584 280 I N -1.739 118.802 120.570 -0.049 0.000 2.771 280 I HA 0.361 4.529 4.170 -0.003 0.000 0.291 280 I C -1.781 174.195 176.117 -0.235 0.000 1.527 280 I CA -1.202 59.937 61.300 -0.267 0.000 1.024 280 I CB 1.927 39.707 38.000 -0.368 0.000 1.388 280 I HN 0.473 nan 8.210 nan 0.000 0.447 281 Q N 3.318 122.966 119.800 -0.253 0.000 2.230 281 Q HA 0.721 5.059 4.340 -0.003 0.000 0.248 281 Q C -1.016 175.008 176.000 0.039 0.000 0.915 281 Q CA -1.053 54.732 55.803 -0.030 0.000 0.900 281 Q CB 3.053 31.874 28.738 0.139 0.000 1.229 281 Q HN 0.532 nan 8.270 nan 0.000 0.439 282 V N 2.968 122.903 119.914 0.034 0.000 2.376 282 V HA 0.366 4.484 4.120 -0.003 0.000 0.287 282 V C -0.600 175.440 176.094 -0.089 0.000 1.015 282 V CA -0.512 61.726 62.300 -0.104 0.000 0.834 282 V CB 1.339 32.896 31.823 -0.445 0.000 1.001 282 V HN 0.765 nan 8.190 nan 0.000 0.428 283 M N 5.294 124.778 119.600 -0.193 0.000 2.294 283 M HA 0.592 5.070 4.480 -0.003 0.000 0.335 283 M C 0.160 176.341 176.300 -0.198 0.000 1.079 283 M CA -0.191 54.806 55.300 -0.505 0.000 0.982 283 M CB 1.905 33.648 32.600 -1.430 0.000 1.651 283 M HN 0.785 nan 8.290 nan 0.000 0.437 284 T N 1.052 115.543 114.554 -0.105 0.000 2.922 284 T HA 0.360 4.709 4.350 -0.003 0.000 0.285 284 T C 0.759 175.529 174.700 0.118 0.000 1.005 284 T CA -0.612 61.517 62.100 0.048 0.000 1.061 284 T CB 0.674 69.580 68.868 0.064 0.000 1.007 284 T HN 0.572 nan 8.240 nan 0.000 0.502 285 F N 1.294 121.232 119.950 -0.020 0.000 2.147 285 F HA -0.156 4.370 4.527 -0.003 0.000 0.301 285 F C 2.918 178.752 175.800 0.057 0.000 1.084 285 F CA 1.880 59.926 58.000 0.076 0.000 1.268 285 F CB -0.999 38.011 39.000 0.016 0.000 1.009 285 F HN 0.615 nan 8.300 nan 0.000 0.486 286 S N -0.663 115.156 115.700 0.197 0.000 2.383 286 S HA -0.177 4.291 4.470 -0.003 0.000 0.227 286 S C 1.833 176.466 174.600 0.055 0.000 1.026 286 S CA 1.376 59.639 58.200 0.106 0.000 0.981 286 S CB -0.366 62.877 63.200 0.072 0.000 0.818 286 S HN 0.487 nan 8.310 nan 0.000 0.472 287 E N 1.656 121.866 120.200 0.017 0.000 2.028 287 E HA 0.030 4.378 4.350 -0.003 0.000 0.190 287 E C 2.367 178.891 176.600 -0.126 0.000 0.984 287 E CA 0.828 57.207 56.400 -0.035 0.000 0.800 287 E CB -0.319 29.341 29.700 -0.067 0.000 0.758 287 E HN 0.496 nan 8.360 nan 0.000 0.448 288 A N 1.197 123.868 122.820 -0.248 0.000 2.139 288 A HA -0.269 4.049 4.320 -0.003 0.000 0.221 288 A C 1.925 179.438 177.584 -0.119 0.000 1.159 288 A CA 1.671 53.483 52.037 -0.375 0.000 0.662 288 A CB -0.404 18.346 19.000 -0.416 0.000 0.796 288 A HN 0.143 nan 8.150 nan 0.000 0.463 289 E N 0.385 120.578 120.200 -0.012 0.000 2.008 289 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 289 E C 1.714 178.339 176.600 0.042 0.000 0.986 289 E CA 1.543 57.967 56.400 0.041 0.000 0.807 289 E CB -0.307 29.430 29.700 0.061 0.000 0.766 289 E HN 0.747 nan 8.360 nan 0.000 0.450 290 I N -1.025 119.569 120.570 0.040 0.000 3.646 290 I HA 0.180 4.348 4.170 -0.003 0.000 0.301 290 I C 0.157 176.296 176.117 0.037 0.000 1.276 290 I CA -0.412 60.904 61.300 0.027 0.000 1.254 290 I CB -0.246 37.764 38.000 0.017 0.000 1.020 290 I HN -0.089 nan 8.210 nan 0.000 0.473 291 F N 4.660 124.529 119.950 -0.136 0.000 2.608 291 F HA 0.221 4.746 4.527 -0.003 0.000 0.380 291 F C -1.451 174.212 175.800 -0.228 0.000 1.083 291 F CA -2.329 55.562 58.000 -0.180 0.000 1.266 291 F CB 0.344 39.197 39.000 -0.246 0.000 1.076 291 F HN -0.034 nan 8.300 nan 0.000 0.574 292 P HA -0.096 nan 4.420 nan 0.000 0.229 292 P C -0.911 175.722 177.300 -1.110 0.000 1.150 292 P CA 1.480 63.972 63.100 -1.014 0.000 0.765 292 P CB -0.087 30.817 31.700 -1.327 0.000 0.783 293 F N -2.905 116.685 119.950 -0.600 0.000 2.692 293 F HA 0.333 4.859 4.527 -0.003 0.000 0.320 293 F C 0.462 176.257 175.800 -0.008 0.000 1.123 293 F CA -1.857 55.979 58.000 -0.272 0.000 0.961 293 F CB -0.088 38.749 39.000 -0.270 0.000 1.383 293 F HN -0.446 nan 8.300 nan 0.000 0.483 294 N N 2.587 121.455 118.700 0.280 0.000 2.431 294 N HA 0.177 4.915 4.740 -0.003 0.000 0.265 294 N C -2.103 173.542 175.510 0.224 0.000 1.184 294 N CA -1.460 51.719 53.050 0.215 0.000 0.943 294 N CB 1.134 39.731 38.487 0.184 0.000 1.080 294 N HN 0.156 nan 8.380 nan 0.000 0.477 295 P HA 0.059 nan 4.420 nan 0.000 0.242 295 P C -0.351 176.556 177.300 -0.655 0.000 1.197 295 P CA 0.793 63.646 63.100 -0.411 0.000 0.765 295 P CB -0.127 30.952 31.700 -1.035 0.000 0.936 296 F N -1.438 118.551 119.950 0.065 0.000 2.764 296 F HA 0.229 4.754 4.527 -0.003 0.000 0.310 296 F C 0.573 176.402 175.800 0.048 0.000 1.124 296 F CA -1.054 56.947 58.000 0.002 0.000 1.252 296 F CB 0.113 39.062 39.000 -0.085 0.000 1.010 296 F HN -0.179 nan 8.300 nan 0.000 0.518 297 D N 1.933 122.438 120.400 0.176 0.000 2.411 297 D HA 0.040 4.678 4.640 -0.003 0.000 0.225 297 D C 1.382 177.742 176.300 0.100 0.000 1.156 297 D CA -0.067 54.015 54.000 0.138 0.000 0.874 297 D CB 1.086 41.956 40.800 0.117 0.000 1.034 297 D HN 0.167 nan 8.370 nan 0.000 0.502 298 L N 4.393 125.677 121.223 0.102 0.000 2.357 298 L HA -0.163 4.175 4.340 -0.003 0.000 0.220 298 L C 1.834 178.702 176.870 -0.003 0.000 1.123 298 L CA 1.969 56.836 54.840 0.046 0.000 0.782 298 L CB -0.938 41.172 42.059 0.085 0.000 0.910 298 L HN 0.568 nan 8.230 nan 0.000 0.442 299 T N -3.917 110.647 114.554 0.016 0.000 3.244 299 T HA 0.224 4.572 4.350 -0.003 0.000 0.254 299 T C 0.438 175.179 174.700 0.067 0.000 1.024 299 T CA -0.532 61.572 62.100 0.007 0.000 0.920 299 T CB -0.018 68.840 68.868 -0.017 0.000 1.042 299 T HN 0.009 nan 8.240 nan 0.000 0.572 300 K N 1.405 121.831 120.400 0.043 0.000 2.444 300 K HA 0.748 5.066 4.320 -0.003 0.000 0.252 300 K C -0.794 175.878 176.600 0.121 0.000 0.993 300 K CA -0.924 55.386 56.287 0.038 0.000 0.847 300 K CB 2.383 34.904 32.500 0.034 0.000 1.340 300 K HN 0.182 nan 8.250 nan 0.000 0.446 301 V N -2.194 117.844 119.914 0.206 0.000 2.925 301 V HA 0.626 4.744 4.120 -0.003 0.000 0.311 301 V C -1.508 174.905 176.094 0.531 0.000 1.104 301 V CA -0.971 61.464 62.300 0.224 0.000 0.954 301 V CB 1.808 33.726 31.823 0.158 0.000 1.022 301 V HN 0.595 nan 8.190 nan 0.000 0.427 302 W N 3.210 124.683 121.300 0.287 0.000 2.481 302 W HA 0.515 5.173 4.660 -0.003 0.000 0.320 302 W C -2.386 174.419 176.519 0.477 0.000 1.209 302 W CA -2.721 54.856 57.345 0.386 0.000 1.400 302 W CB -0.571 28.931 29.460 0.070 0.000 1.361 302 W HN 0.427 nan 8.180 nan 0.000 0.456 303 P HA -0.102 nan 4.420 nan 0.000 0.261 303 P C 1.200 178.778 177.300 0.463 0.000 1.173 303 P CA 0.772 64.126 63.100 0.424 0.000 0.760 303 P CB 0.436 32.319 31.700 0.306 0.000 0.783 304 H N 2.205 121.426 119.070 0.251 0.000 2.394 304 H HA -0.204 4.350 4.556 -0.003 0.000 0.297 304 H C 2.135 177.531 175.328 0.114 0.000 1.113 304 H CA 1.077 57.237 56.048 0.187 0.000 1.277 304 H CB -0.354 29.502 29.762 0.156 0.000 1.370 304 H HN 0.618 nan 8.280 nan 0.000 0.506 305 G N 1.028 109.951 108.800 0.205 0.000 2.553 305 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.218 305 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.218 305 G C 1.177 176.057 174.900 -0.033 0.000 1.195 305 G CA 1.392 46.540 45.100 0.080 0.000 0.779 305 G HN 0.437 nan 8.290 nan 0.000 0.577 306 D N -1.044 119.264 120.400 -0.153 0.000 2.348 306 D HA 0.077 4.715 4.640 -0.003 0.000 0.211 306 D C -0.354 175.406 176.300 -0.900 0.000 0.998 306 D CA 0.512 54.186 54.000 -0.544 0.000 0.873 306 D CB 0.351 40.689 40.800 -0.771 0.000 0.925 306 D HN 0.406 nan 8.370 nan 0.000 0.524 307 Y N -0.171 120.211 120.300 0.137 0.000 2.475 307 Y HA 0.300 4.848 4.550 -0.003 0.000 0.343 307 Y C -2.319 173.655 175.900 0.124 0.000 1.068 307 Y CA -2.522 55.655 58.100 0.127 0.000 1.307 307 Y CB 1.284 39.871 38.460 0.213 0.000 1.097 307 Y HN -0.206 nan 8.280 nan 0.000 0.530 308 P HA 0.024 nan 4.420 nan 0.000 0.287 308 P C -0.775 176.532 177.300 0.011 0.000 1.282 308 P CA 0.020 63.159 63.100 0.066 0.000 0.804 308 P CB 0.761 32.491 31.700 0.050 0.000 1.323 309 L N 0.301 121.503 121.223 -0.035 0.000 2.404 309 L HA 0.417 4.755 4.340 -0.003 0.000 0.272 309 L C -0.311 176.620 176.870 0.102 0.000 0.980 309 L CA -0.227 54.584 54.840 -0.048 0.000 0.836 309 L CB 0.884 42.801 42.059 -0.237 0.000 1.238 309 L HN 0.309 nan 8.230 nan 0.000 0.408 310 I N 6.085 126.700 120.570 0.075 0.000 2.312 310 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 310 I C -1.804 174.296 176.117 -0.028 0.000 1.031 310 I CA -1.711 59.618 61.300 0.049 0.000 1.293 310 I CB 1.598 39.624 38.000 0.042 0.000 1.403 310 I HN 0.278 nan 8.210 nan 0.000 0.484 311 P HA 0.011 nan 4.420 nan 0.000 0.266 311 P C 0.217 177.241 177.300 -0.461 0.000 1.195 311 P CA 0.110 62.823 63.100 -0.645 0.000 0.768 311 P CB 1.799 32.918 31.700 -0.969 0.000 0.838 312 V N 1.970 121.745 119.914 -0.230 0.000 3.240 312 V HA 0.436 4.554 4.120 -0.003 0.000 0.218 312 V C 1.245 177.534 176.094 0.325 0.000 1.190 312 V CA 1.575 63.925 62.300 0.082 0.000 1.280 312 V CB -0.279 31.596 31.823 0.086 0.000 1.244 312 V HN 0.819 nan 8.190 nan 0.000 0.512 313 G N -0.479 108.557 108.800 0.392 0.000 2.894 313 G HA2 0.511 4.469 3.960 -0.003 0.000 0.164 313 G HA3 0.511 4.469 3.960 -0.003 0.000 0.164 313 G C -1.487 173.681 174.900 0.446 0.000 1.180 313 G CA -0.373 45.017 45.100 0.484 0.000 0.997 313 G HN 0.183 nan 8.290 nan 0.000 0.572 314 K N -0.334 120.415 120.400 0.581 0.000 2.502 314 K HA 0.562 4.880 4.320 -0.003 0.000 0.257 314 K C -1.513 175.424 176.600 0.561 0.000 0.938 314 K CA -0.602 55.959 56.287 0.457 0.000 0.819 314 K CB 2.801 35.485 32.500 0.306 0.000 1.333 314 K HN 0.230 nan 8.250 nan 0.000 0.434 315 L N 2.676 124.151 121.223 0.420 0.000 2.287 315 L HA 0.520 4.859 4.340 -0.003 0.000 0.287 315 L C -0.849 176.193 176.870 0.287 0.000 1.022 315 L CA -1.071 53.965 54.840 0.325 0.000 0.814 315 L CB 1.633 43.853 42.059 0.269 0.000 1.217 315 L HN 0.242 nan 8.230 nan 0.000 0.420 316 V N 5.104 125.024 119.914 0.011 0.000 2.588 316 V HA 0.445 4.563 4.120 -0.003 0.000 0.304 316 V C -0.151 175.820 176.094 -0.206 0.000 1.042 316 V CA -0.486 61.717 62.300 -0.161 0.000 0.877 316 V CB 2.361 33.851 31.823 -0.555 0.000 0.996 316 V HN 0.525 nan 8.190 nan 0.000 0.425 317 L N 5.058 126.290 121.223 0.015 0.000 2.287 317 L HA 0.551 4.889 4.340 -0.003 0.000 0.287 317 L C 0.011 176.868 176.870 -0.021 0.000 1.022 317 L CA -0.324 54.545 54.840 0.049 0.000 0.814 317 L CB 1.500 43.712 42.059 0.255 0.000 1.217 317 L HN 0.939 nan 8.230 nan 0.000 0.420 318 N N 2.022 120.630 118.700 -0.154 0.000 2.390 318 N HA 0.140 4.878 4.740 -0.003 0.000 0.259 318 N C -0.260 175.208 175.510 -0.070 0.000 1.395 318 N CA -0.629 52.210 53.050 -0.351 0.000 0.852 318 N CB 0.601 38.506 38.487 -0.971 0.000 1.371 318 N HN 0.487 nan 8.380 nan 0.000 0.491 319 R N 0.485 121.019 120.500 0.057 0.000 2.695 319 R HA 0.302 4.640 4.340 -0.003 0.000 0.288 319 R C -1.325 175.083 176.300 0.180 0.000 1.344 319 R CA -0.400 55.759 56.100 0.097 0.000 1.005 319 R CB 0.446 30.802 30.300 0.094 0.000 1.233 319 R HN 0.209 nan 8.270 nan 0.000 0.442 320 N N 3.858 122.606 118.700 0.081 0.000 2.381 320 N HA 0.133 4.871 4.740 -0.003 0.000 0.241 320 N C -2.201 173.462 175.510 0.255 0.000 1.279 320 N CA -1.000 52.105 53.050 0.092 0.000 0.896 320 N CB 0.604 38.939 38.487 -0.253 0.000 1.118 320 N HN 0.347 nan 8.380 nan 0.000 0.438 321 P HA 0.030 nan 4.420 nan 0.000 0.275 321 P C 0.168 177.655 177.300 0.312 0.000 1.228 321 P CA -0.164 63.184 63.100 0.414 0.000 0.786 321 P CB 1.258 33.236 31.700 0.463 0.000 0.927 322 V N 1.017 121.054 119.914 0.204 0.000 2.575 322 V HA 0.050 4.168 4.120 -0.003 0.000 0.242 322 V C 1.197 177.426 176.094 0.226 0.000 1.045 322 V CA 1.255 63.675 62.300 0.201 0.000 1.065 322 V CB -0.642 31.251 31.823 0.116 0.000 0.717 322 V HN 0.677 nan 8.190 nan 0.000 0.467 323 N N -1.007 117.812 118.700 0.200 0.000 2.491 323 N HA 0.139 4.877 4.740 -0.003 0.000 0.274 323 N C 0.213 175.882 175.510 0.266 0.000 1.023 323 N CA -0.377 52.805 53.050 0.220 0.000 0.902 323 N CB 1.803 40.391 38.487 0.169 0.000 1.267 323 N HN 0.222 nan 8.380 nan 0.000 0.503 324 Y N 4.405 124.827 120.300 0.203 0.000 2.097 324 Y HA -0.230 4.318 4.550 -0.003 0.000 0.282 324 Y C 1.710 177.741 175.900 0.219 0.000 1.152 324 Y CA 1.791 60.017 58.100 0.210 0.000 1.136 324 Y CB -0.198 38.377 38.460 0.192 0.000 0.975 324 Y HN 0.626 nan 8.280 nan 0.000 0.498 325 F N 0.369 120.451 119.950 0.220 0.000 2.043 325 F HA -0.263 4.262 4.527 -0.003 0.000 0.297 325 F C 2.425 178.239 175.800 0.024 0.000 1.121 325 F CA 1.934 60.005 58.000 0.117 0.000 1.199 325 F CB -1.166 37.908 39.000 0.123 0.000 0.968 325 F HN 0.071 nan 8.300 nan 0.000 0.478 326 A N -0.771 122.082 122.820 0.054 0.000 2.019 326 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 326 A C 1.998 179.526 177.584 -0.094 0.000 1.164 326 A CA 1.980 53.969 52.037 -0.079 0.000 0.644 326 A CB -0.598 18.428 19.000 0.042 0.000 0.805 326 A HN 0.627 nan 8.150 nan 0.000 0.449 327 E N -1.563 118.621 120.200 -0.027 0.000 2.332 327 E HA 0.100 4.448 4.350 -0.003 0.000 0.202 327 E C 1.528 178.138 176.600 0.018 0.000 0.877 327 E CA 0.640 57.086 56.400 0.077 0.000 0.979 327 E CB 0.362 30.187 29.700 0.207 0.000 0.969 327 E HN 0.339 nan 8.360 nan 0.000 0.495 328 V N 0.723 120.491 119.914 -0.243 0.000 2.922 328 V HA -0.039 4.079 4.120 -0.003 0.000 0.242 328 V C 1.944 177.752 176.094 -0.476 0.000 1.094 328 V CA 0.908 62.921 62.300 -0.479 0.000 1.106 328 V CB 0.280 31.531 31.823 -0.953 0.000 0.799 328 V HN 0.049 nan 8.190 nan 0.000 0.474 329 E N 1.213 121.145 120.200 -0.448 0.000 2.004 329 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 329 E C 2.155 178.561 176.600 -0.324 0.000 0.987 329 E CA 1.524 57.763 56.400 -0.268 0.000 0.822 329 E CB -0.407 29.227 29.700 -0.109 0.000 0.779 329 E HN 0.518 nan 8.360 nan 0.000 0.458 330 Q N -0.362 119.170 119.800 -0.445 0.000 2.522 330 Q HA -0.125 4.213 4.340 -0.003 0.000 0.216 330 Q C -0.165 175.618 176.000 -0.362 0.000 0.986 330 Q CA -0.157 55.404 55.803 -0.403 0.000 0.901 330 Q CB -0.259 28.234 28.738 -0.408 0.000 0.954 330 Q HN 0.138 nan 8.270 nan 0.000 0.502 331 L N 0.792 121.789 121.223 -0.376 0.000 2.534 331 L HA 0.078 4.417 4.340 -0.003 0.000 0.271 331 L C -0.413 176.052 176.870 -0.675 0.000 1.178 331 L CA 0.388 54.926 54.840 -0.503 0.000 0.907 331 L CB 0.215 41.969 42.059 -0.508 0.000 1.164 331 L HN -0.027 nan 8.230 nan 0.000 0.482 332 A N 5.872 128.216 122.820 -0.794 0.000 2.359 332 A HA 0.732 5.051 4.320 -0.003 0.000 0.303 332 A C -1.222 175.918 177.584 -0.741 0.000 1.066 332 A CA -0.501 50.983 52.037 -0.921 0.000 0.730 332 A CB 0.518 18.640 19.000 -1.463 0.000 1.211 332 A HN 0.488 nan 8.150 nan 0.000 0.439 333 F N 1.307 121.123 119.950 -0.223 0.000 2.469 333 F HA 0.490 5.015 4.527 -0.003 0.000 0.332 333 F C -0.162 175.593 175.800 -0.075 0.000 1.103 333 F CA -0.600 57.279 58.000 -0.201 0.000 0.979 333 F CB 2.029 40.806 39.000 -0.372 0.000 1.137 333 F HN 0.419 nan 8.300 nan 0.000 0.463 334 D N 4.377 124.908 120.400 0.219 0.000 2.471 334 D HA 0.230 4.869 4.640 -0.003 0.000 0.245 334 D C -2.078 174.388 176.300 0.277 0.000 1.116 334 D CA -1.472 52.755 54.000 0.378 0.000 0.853 334 D CB 2.097 43.109 40.800 0.353 0.000 1.123 334 D HN 0.167 nan 8.370 nan 0.000 0.540 335 P HA -0.097 nan 4.420 nan 0.000 0.221 335 P C 1.191 178.623 177.300 0.220 0.000 1.145 335 P CA 0.860 64.135 63.100 0.293 0.000 0.795 335 P CB 0.376 32.333 31.700 0.429 0.000 0.775 336 S N -1.233 114.590 115.700 0.206 0.000 2.442 336 S HA -0.103 4.365 4.470 -0.003 0.000 0.236 336 S C 0.807 175.493 174.600 0.144 0.000 1.007 336 S CA 0.639 58.929 58.200 0.150 0.000 0.965 336 S CB -1.120 62.154 63.200 0.123 0.000 0.773 336 S HN 0.383 nan 8.310 nan 0.000 0.504 337 N N 1.570 120.357 118.700 0.146 0.000 2.402 337 N HA 0.320 5.058 4.740 -0.003 0.000 0.259 337 N C -0.949 174.672 175.510 0.185 0.000 1.167 337 N CA 0.255 53.382 53.050 0.127 0.000 0.949 337 N CB 0.207 38.752 38.487 0.095 0.000 1.212 337 N HN 0.230 nan 8.380 nan 0.000 0.493 338 M N 3.058 122.757 119.600 0.166 0.000 2.271 338 M HA 0.400 4.879 4.480 -0.003 0.000 0.285 338 M C -2.567 173.744 176.300 0.019 0.000 1.059 338 M CA -1.680 53.722 55.300 0.170 0.000 0.940 338 M CB 2.630 35.323 32.600 0.156 0.000 1.636 338 M HN 0.266 nan 8.290 nan 0.000 0.460 339 P HA 0.475 nan 4.420 nan 0.000 0.280 339 P C -2.804 174.413 177.300 -0.139 0.000 1.272 339 P CA -1.820 61.210 63.100 -0.116 0.000 0.819 339 P CB -0.527 31.078 31.700 -0.158 0.000 1.122 340 P HA 0.056 nan 4.420 nan 0.000 0.253 340 P C 0.887 178.135 177.300 -0.086 0.000 1.159 340 P CA 1.614 64.678 63.100 -0.060 0.000 0.779 340 P CB -0.706 30.969 31.700 -0.041 0.000 0.745 341 G N 2.777 111.546 108.800 -0.052 0.000 2.480 341 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.193 341 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.193 341 G C -0.216 174.673 174.900 -0.020 0.000 1.004 341 G CA -0.538 44.542 45.100 -0.033 0.000 0.696 341 G HN 0.419 nan 8.290 nan 0.000 0.478 342 I N 2.558 123.073 120.570 -0.092 0.000 2.405 342 I HA 0.563 4.731 4.170 -0.003 0.000 0.280 342 I C -0.010 176.155 176.117 0.081 0.000 1.027 342 I CA -0.605 60.662 61.300 -0.055 0.000 1.161 342 I CB 1.531 39.335 38.000 -0.327 0.000 1.300 342 I HN 0.195 nan 8.210 nan 0.000 0.463 343 E N 6.734 127.056 120.200 0.203 0.000 2.316 343 E HA 0.607 4.955 4.350 -0.003 0.000 0.258 343 E C -2.453 174.369 176.600 0.370 0.000 0.952 343 E CA -1.948 54.601 56.400 0.247 0.000 0.818 343 E CB 1.877 31.706 29.700 0.214 0.000 1.260 343 E HN 0.198 nan 8.360 nan 0.000 0.416 344 P HA 0.094 nan 4.420 nan 0.000 0.281 344 P C -0.895 176.530 177.300 0.209 0.000 1.281 344 P CA -0.416 62.832 63.100 0.247 0.000 0.811 344 P CB 1.065 32.838 31.700 0.122 0.000 1.154 345 S N -1.053 114.696 115.700 0.082 0.000 2.766 345 S HA 0.608 5.076 4.470 -0.003 0.000 0.307 345 S C -2.188 172.276 174.600 -0.228 0.000 1.121 345 S CA -1.567 56.662 58.200 0.048 0.000 0.980 345 S CB 0.862 64.153 63.200 0.152 0.000 1.159 345 S HN 0.193 nan 8.310 nan 0.000 0.546 346 P HA 0.148 nan 4.420 nan 0.000 0.249 346 P C -0.303 176.773 177.300 -0.372 0.000 1.241 346 P CA 0.036 62.824 63.100 -0.520 0.000 0.781 346 P CB -0.402 30.909 31.700 -0.647 0.000 1.088 347 D N 1.533 121.776 120.400 -0.262 0.000 2.503 347 D HA -0.115 4.523 4.640 -0.003 0.000 0.280 347 D C 0.929 177.152 176.300 -0.128 0.000 1.405 347 D CA 0.484 54.452 54.000 -0.054 0.000 1.049 347 D CB 0.495 41.279 40.800 -0.027 0.000 1.127 347 D HN 0.114 nan 8.370 nan 0.000 0.551 348 K N 3.205 123.566 120.400 -0.067 0.000 2.107 348 K HA -0.224 4.095 4.320 -0.003 0.000 0.211 348 K C 1.984 178.545 176.600 -0.065 0.000 1.049 348 K CA 1.035 57.285 56.287 -0.060 0.000 0.927 348 K CB -0.063 32.437 32.500 -0.000 0.000 0.714 348 K HN 0.458 nan 8.250 nan 0.000 0.452 349 M N 0.568 120.156 119.600 -0.021 0.000 2.213 349 M HA -0.110 4.369 4.480 -0.003 0.000 0.263 349 M C 2.174 178.363 176.300 -0.184 0.000 1.062 349 M CA 1.178 56.483 55.300 0.009 0.000 1.105 349 M CB -0.684 32.031 32.600 0.192 0.000 1.385 349 M HN 0.185 nan 8.290 nan 0.000 0.417 350 L N 0.648 121.562 121.223 -0.515 0.000 2.007 350 L HA -0.142 4.196 4.340 -0.003 0.000 0.205 350 L C 2.295 178.956 176.870 -0.348 0.000 1.073 350 L CA 1.791 56.143 54.840 -0.814 0.000 0.744 350 L CB -1.121 40.345 42.059 -0.988 0.000 0.898 350 L HN 0.259 nan 8.230 nan 0.000 0.435 351 Q N 0.193 119.844 119.800 -0.249 0.000 2.142 351 Q HA -0.261 4.077 4.340 -0.003 0.000 0.213 351 Q C 2.084 178.023 176.000 -0.102 0.000 1.004 351 Q CA 2.103 57.817 55.803 -0.148 0.000 0.883 351 Q CB -1.340 27.316 28.738 -0.135 0.000 0.939 351 Q HN 0.713 nan 8.270 nan 0.000 0.413 352 G N 0.702 109.444 108.800 -0.098 0.000 2.476 352 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.218 352 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.218 352 G C 1.553 176.405 174.900 -0.080 0.000 1.164 352 G CA 1.017 46.091 45.100 -0.044 0.000 0.768 352 G HN 0.312 nan 8.290 nan 0.000 0.560 353 R N -0.202 120.177 120.500 -0.202 0.000 2.159 353 R HA 0.054 4.392 4.340 -0.003 0.000 0.237 353 R C 2.528 178.645 176.300 -0.305 0.000 1.131 353 R CA 0.684 56.564 56.100 -0.367 0.000 0.982 353 R CB -0.284 29.836 30.300 -0.301 0.000 0.868 353 R HN 0.381 nan 8.270 nan 0.000 0.453 354 L N -0.548 120.604 121.223 -0.117 0.000 2.191 354 L HA -0.193 4.145 4.340 -0.003 0.000 0.212 354 L C 2.062 178.935 176.870 0.005 0.000 1.103 354 L CA 1.099 55.922 54.840 -0.027 0.000 0.769 354 L CB -0.441 41.625 42.059 0.012 0.000 0.908 354 L HN 0.259 nan 8.230 nan 0.000 0.438 355 F N 0.718 120.581 119.950 -0.145 0.000 2.188 355 F HA 0.097 4.622 4.527 -0.003 0.000 0.289 355 F C 2.462 178.171 175.800 -0.151 0.000 1.082 355 F CA 0.874 58.807 58.000 -0.113 0.000 1.282 355 F CB -0.386 38.561 39.000 -0.088 0.000 1.060 355 F HN -0.090 nan 8.300 nan 0.000 0.493 356 A N -0.262 122.192 122.820 -0.611 0.000 1.902 356 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 356 A C 2.101 179.291 177.584 -0.656 0.000 1.181 356 A CA 1.753 53.353 52.037 -0.729 0.000 0.623 356 A CB -1.607 17.147 19.000 -0.409 0.000 0.818 356 A HN 0.577 nan 8.150 nan 0.000 0.443 357 Y N 0.137 120.230 120.300 -0.346 0.000 2.089 357 Y HA -0.131 4.417 4.550 -0.003 0.000 0.282 357 Y C -0.052 175.475 175.900 -0.621 0.000 1.139 357 Y CA 2.389 60.191 58.100 -0.497 0.000 1.123 357 Y CB -1.407 36.893 38.460 -0.266 0.000 0.980 357 Y HN 0.275 nan 8.280 nan 0.000 0.493 358 P HA -0.159 nan 4.420 nan 0.000 0.215 358 P C 0.945 178.211 177.300 -0.056 0.000 1.153 358 P CA 2.113 65.256 63.100 0.072 0.000 0.853 358 P CB -0.025 31.744 31.700 0.114 0.000 0.788 359 D N -1.275 118.959 120.400 -0.276 0.000 2.137 359 D HA -0.190 4.449 4.640 -0.003 0.000 0.193 359 D C 2.080 178.272 176.300 -0.180 0.000 0.993 359 D CA 2.036 55.853 54.000 -0.306 0.000 0.846 359 D CB -1.109 39.237 40.800 -0.757 0.000 0.990 359 D HN -0.055 nan 8.370 nan 0.000 0.448 360 T N -1.455 112.949 114.554 -0.249 0.000 2.685 360 T HA -0.255 4.093 4.350 -0.003 0.000 0.268 360 T C 1.700 176.382 174.700 -0.030 0.000 1.034 360 T CA 2.079 64.126 62.100 -0.089 0.000 1.149 360 T CB -0.612 68.196 68.868 -0.100 0.000 0.860 360 T HN 0.346 nan 8.240 nan 0.000 0.449 361 H N -0.020 118.939 119.070 -0.185 0.000 2.387 361 H HA 0.010 4.564 4.556 -0.003 0.000 0.299 361 H C 2.552 177.683 175.328 -0.328 0.000 1.099 361 H CA 1.014 56.773 56.048 -0.482 0.000 1.315 361 H CB 0.011 29.151 29.762 -1.036 0.000 1.380 361 H HN 0.253 nan 8.280 nan 0.000 0.513 362 R N -0.210 120.343 120.500 0.088 0.000 2.341 362 R HA -0.135 4.203 4.340 -0.003 0.000 0.213 362 R C 1.536 177.933 176.300 0.162 0.000 1.082 362 R CA 1.153 57.378 56.100 0.208 0.000 1.017 362 R CB -0.023 30.392 30.300 0.191 0.000 0.860 362 R HN 0.538 nan 8.270 nan 0.000 0.473 363 H N -0.404 118.675 119.070 0.016 0.000 2.426 363 H HA 0.159 4.713 4.556 -0.003 0.000 0.286 363 H C 1.999 177.332 175.328 0.007 0.000 0.990 363 H CA 0.475 56.531 56.048 0.013 0.000 1.237 363 H CB 0.187 29.950 29.762 0.001 0.000 1.466 363 H HN -0.112 nan 8.280 nan 0.000 0.525 364 R N 0.226 120.510 120.500 -0.359 0.000 2.055 364 R HA 0.014 4.352 4.340 -0.003 0.000 0.228 364 R C 1.800 177.974 176.300 -0.211 0.000 1.143 364 R CA 1.846 57.722 56.100 -0.373 0.000 0.945 364 R CB -0.086 30.104 30.300 -0.184 0.000 0.841 364 R HN 0.400 nan 8.270 nan 0.000 0.429 365 L N -1.030 120.090 121.223 -0.172 0.000 2.202 365 L HA 0.311 4.649 4.340 -0.003 0.000 0.205 365 L C 0.937 177.803 176.870 -0.007 0.000 1.083 365 L CA 0.434 55.203 54.840 -0.118 0.000 0.790 365 L CB -0.090 41.854 42.059 -0.192 0.000 0.942 365 L HN 0.532 nan 8.230 nan 0.000 0.452 366 G N -1.106 107.726 108.800 0.054 0.000 2.362 366 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.656 366 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.656 366 G C -2.619 172.410 174.900 0.215 0.000 1.376 366 G CA -0.693 44.474 45.100 0.110 0.000 0.971 366 G HN -0.221 nan 8.290 nan 0.000 0.636 367 P HA -0.116 nan 4.420 nan 0.000 0.216 367 P C 1.160 178.506 177.300 0.078 0.000 1.157 367 P CA 1.473 64.653 63.100 0.134 0.000 0.880 367 P CB 0.083 31.829 31.700 0.077 0.000 0.791 368 N N -1.072 117.652 118.700 0.039 0.000 2.346 368 N HA 0.000 4.738 4.740 -0.003 0.000 0.225 368 N C 1.040 176.509 175.510 -0.067 0.000 1.144 368 N CA -0.048 52.974 53.050 -0.047 0.000 0.837 368 N CB -0.497 37.974 38.487 -0.028 0.000 1.069 368 N HN 0.393 nan 8.380 nan 0.000 0.487 369 Y N -0.671 119.612 120.300 -0.029 0.000 2.403 369 Y HA 0.013 4.561 4.550 -0.003 0.000 0.291 369 Y C 1.615 177.472 175.900 -0.072 0.000 1.143 369 Y CA 0.610 58.671 58.100 -0.065 0.000 1.257 369 Y CB -0.580 37.827 38.460 -0.088 0.000 0.984 369 Y HN -0.016 nan 8.280 nan 0.000 0.550 370 L N 0.450 121.252 121.223 -0.702 0.000 2.549 370 L HA -0.127 4.211 4.340 -0.003 0.000 0.229 370 L C 1.930 178.698 176.870 -0.170 0.000 1.158 370 L CA 1.065 55.632 54.840 -0.454 0.000 0.842 370 L CB -0.374 41.389 42.059 -0.493 0.000 0.952 370 L HN 0.396 nan 8.230 nan 0.000 0.452 371 Q N -0.539 119.186 119.800 -0.126 0.000 2.396 371 Q HA 0.165 4.504 4.340 -0.003 0.000 0.209 371 Q C 0.533 176.515 176.000 -0.030 0.000 0.906 371 Q CA -0.145 55.621 55.803 -0.061 0.000 0.927 371 Q CB 0.578 29.283 28.738 -0.056 0.000 1.069 371 Q HN 0.428 nan 8.270 nan 0.000 0.523 372 I N 3.218 123.775 120.570 -0.023 0.000 2.821 372 I HA -0.128 4.040 4.170 -0.003 0.000 0.294 372 I C -1.536 174.572 176.117 -0.016 0.000 1.210 372 I CA -1.041 60.246 61.300 -0.022 0.000 1.430 372 I CB 0.373 38.354 38.000 -0.032 0.000 1.356 372 I HN -0.030 nan 8.210 nan 0.000 0.563 373 P HA -0.270 nan 4.420 nan 0.000 0.216 373 P C 1.715 179.015 177.300 0.000 0.000 1.167 373 P CA 1.231 64.312 63.100 -0.032 0.000 0.933 373 P CB 0.093 31.751 31.700 -0.069 0.000 0.793 374 V N -0.621 119.290 119.914 -0.007 0.000 2.688 374 V HA -0.207 3.911 4.120 -0.003 0.000 0.256 374 V C 1.586 177.765 176.094 0.141 0.000 1.084 374 V CA 2.043 64.387 62.300 0.073 0.000 1.103 374 V CB -0.998 30.863 31.823 0.064 0.000 0.688 374 V HN 0.141 nan 8.190 nan 0.000 0.480 375 N N -1.260 117.480 118.700 0.066 0.000 2.368 375 N HA 0.057 4.795 4.740 -0.003 0.000 0.178 375 N C 0.797 176.370 175.510 0.105 0.000 1.076 375 N CA 0.671 53.749 53.050 0.048 0.000 0.889 375 N CB -0.086 38.403 38.487 0.004 0.000 1.040 375 N HN 0.523 nan 8.380 nan 0.000 0.463 376 C N 4.360 123.735 119.300 0.124 0.000 2.657 376 C HA 0.135 4.593 4.460 -0.003 0.000 0.420 376 C C -1.799 173.338 174.990 0.245 0.000 1.323 376 C CA -0.999 58.093 59.018 0.124 0.000 1.894 376 C CB 0.197 27.992 27.740 0.093 0.000 2.681 376 C HN 0.241 nan 8.230 nan 0.000 0.613 377 P HA 0.122 nan 4.420 nan 0.000 0.219 377 P C 0.071 177.411 177.300 0.067 0.000 1.832 377 P CA 0.001 63.181 63.100 0.134 0.000 1.014 377 P CB -0.631 31.091 31.700 0.037 0.000 1.939 378 Y N 1.011 121.380 120.300 0.115 0.000 2.384 378 Y HA -0.087 4.461 4.550 -0.003 0.000 0.289 378 Y C 1.640 177.549 175.900 0.015 0.000 1.152 378 Y CA 0.828 58.937 58.100 0.015 0.000 1.258 378 Y CB -0.754 37.664 38.460 -0.070 0.000 0.979 378 Y HN -0.047 nan 8.280 nan 0.000 0.549 379 R N 1.128 121.224 120.500 -0.673 0.000 2.310 379 R HA 0.422 4.760 4.340 -0.003 0.000 0.202 379 R C 0.079 176.281 176.300 -0.164 0.000 0.933 379 R CA 0.604 56.445 56.100 -0.432 0.000 1.054 379 R CB 0.039 30.028 30.300 -0.518 0.000 0.985 379 R HN 0.474 nan 8.270 nan 0.000 0.489 380 A N 0.572 123.329 122.820 -0.105 0.000 2.437 380 A HA 0.628 4.946 4.320 -0.003 0.000 0.292 380 A C -0.816 176.749 177.584 -0.031 0.000 1.173 380 A CA -0.692 51.312 52.037 -0.054 0.000 0.785 380 A CB 1.459 20.435 19.000 -0.041 0.000 1.351 380 A HN 0.164 nan 8.150 nan 0.000 0.431 381 R N 0.836 121.319 120.500 -0.029 0.000 2.358 381 R HA 0.521 4.859 4.340 -0.003 0.000 0.309 381 R C -1.472 174.806 176.300 -0.037 0.000 1.026 381 R CA -0.337 55.747 56.100 -0.027 0.000 0.909 381 R CB 0.859 31.144 30.300 -0.026 0.000 1.153 381 R HN 0.543 nan 8.270 nan 0.000 0.515 382 V N 2.756 122.646 119.914 -0.039 0.000 2.740 382 V HA 0.404 4.522 4.120 -0.003 0.000 0.303 382 V C 0.338 176.385 176.094 -0.079 0.000 1.054 382 V CA 0.268 62.535 62.300 -0.055 0.000 1.106 382 V CB 1.271 33.062 31.823 -0.055 0.000 0.957 382 V HN 0.895 nan 8.190 nan 0.000 0.486 383 A N 4.288 127.044 122.820 -0.106 0.000 2.538 383 A HA 0.675 4.993 4.320 -0.003 0.000 0.293 383 A C -0.608 176.839 177.584 -0.228 0.000 1.065 383 A CA -0.628 51.313 52.037 -0.161 0.000 0.936 383 A CB 0.721 19.640 19.000 -0.134 0.000 1.481 383 A HN 1.089 nan 8.150 nan 0.000 0.394 384 N N -0.799 117.724 118.700 -0.295 0.000 2.972 384 N HA 0.517 5.255 4.740 -0.003 0.000 0.262 384 N C -0.676 174.525 175.510 -0.514 0.000 1.478 384 N CA -0.821 52.018 53.050 -0.351 0.000 0.841 384 N CB 0.362 38.771 38.487 -0.131 0.000 1.512 384 N HN 0.144 nan 8.380 nan 0.000 0.548 385 Y N -0.758 119.475 120.300 -0.111 0.000 2.537 385 Y HA 0.331 4.880 4.550 -0.003 0.000 0.303 385 Y C 0.158 176.040 175.900 -0.030 0.000 1.176 385 Y CA -0.312 57.750 58.100 -0.063 0.000 1.273 385 Y CB -0.309 38.121 38.460 -0.050 0.000 1.110 385 Y HN 0.296 nan 8.280 nan 0.000 0.518 386 Q N 1.207 121.010 119.800 0.005 0.000 2.261 386 Q HA 0.501 4.839 4.340 -0.003 0.000 0.252 386 Q C -0.040 175.954 176.000 -0.011 0.000 0.915 386 Q CA -0.354 55.454 55.803 0.009 0.000 0.915 386 Q CB 1.087 29.817 28.738 -0.013 0.000 1.204 386 Q HN 0.205 nan 8.270 nan 0.000 0.421 387 R N 1.777 122.281 120.500 0.007 0.000 2.752 387 R HA 0.304 4.642 4.340 -0.003 0.000 0.271 387 R C -0.860 175.443 176.300 0.005 0.000 1.026 387 R CA -0.701 55.400 56.100 0.000 0.000 0.901 387 R CB 1.252 31.559 30.300 0.012 0.000 1.243 387 R HN 0.727 nan 8.270 nan 0.000 0.463 388 D N -0.128 120.273 120.400 0.001 0.000 3.301 388 D HA -0.180 4.458 4.640 -0.003 0.000 0.217 388 D C 0.365 176.669 176.300 0.006 0.000 1.548 388 D CA 2.223 56.227 54.000 0.005 0.000 1.118 388 D CB -1.041 39.767 40.800 0.013 0.000 0.684 388 D HN 0.966 nan 8.370 nan 0.000 0.821 389 G N -1.288 107.520 108.800 0.013 0.000 2.712 389 G HA2 0.161 4.119 3.960 -0.003 0.000 0.686 389 G HA3 0.161 4.119 3.960 -0.003 0.000 0.686 389 G C -2.786 172.124 174.900 0.016 0.000 1.321 389 G CA -0.357 44.753 45.100 0.017 0.000 0.813 389 G HN 0.570 nan 8.290 nan 0.000 0.599 390 P HA 0.353 nan 4.420 nan 0.000 0.272 390 P C 0.704 178.014 177.300 0.018 0.000 1.223 390 P CA 0.133 63.245 63.100 0.020 0.000 0.784 390 P CB 0.556 32.271 31.700 0.025 0.000 0.923 391 M N -1.457 118.152 119.600 0.014 0.000 2.573 391 M HA -0.159 4.319 4.480 -0.003 0.000 0.184 391 M C -0.162 176.141 176.300 0.005 0.000 0.953 391 M CA 0.351 55.658 55.300 0.012 0.000 0.592 391 M CB -2.558 30.052 32.600 0.018 0.000 1.151 391 M HN 0.506 nan 8.290 nan 0.000 0.850 392 C N 3.507 122.807 119.300 0.001 0.000 2.246 392 C HA 0.614 5.072 4.460 -0.003 0.000 0.329 392 C C 0.961 175.946 174.990 -0.008 0.000 1.221 392 C CA -0.624 58.389 59.018 -0.007 0.000 1.697 392 C CB 0.063 27.799 27.740 -0.006 0.000 2.312 392 C HN 0.685 nan 8.230 nan 0.000 0.509 393 M N 5.021 124.613 119.600 -0.013 0.000 2.330 393 M HA 0.520 4.998 4.480 -0.003 0.000 0.218 393 M C 0.765 177.054 176.300 -0.017 0.000 0.801 393 M CA -0.449 54.844 55.300 -0.012 0.000 1.764 393 M CB -0.648 31.945 32.600 -0.012 0.000 1.138 393 M HN 0.692 nan 8.290 nan 0.000 0.873 394 M N 0.805 120.394 119.600 -0.017 0.000 7.319 394 M HA -0.306 4.172 4.480 -0.003 0.000 0.115 394 M C 0.406 176.694 176.300 -0.019 0.000 0.480 394 M CA 1.995 57.284 55.300 -0.020 0.000 1.311 394 M CB -1.141 31.444 32.600 -0.025 0.000 0.421 394 M HN 0.868 nan 8.290 nan 0.000 0.163 395 D N -0.297 120.089 120.400 -0.023 0.000 2.388 395 D HA 0.117 4.755 4.640 -0.003 0.000 0.221 395 D C 0.090 176.375 176.300 -0.025 0.000 1.133 395 D CA 0.516 54.503 54.000 -0.022 0.000 0.831 395 D CB -0.236 40.554 40.800 -0.017 0.000 0.962 395 D HN 0.539 nan 8.370 nan 0.000 0.502 396 N N 1.620 120.303 118.700 -0.029 0.000 2.716 396 N HA -0.270 4.468 4.740 -0.003 0.000 0.250 396 N C -0.261 175.224 175.510 -0.042 0.000 1.033 396 N CA 1.156 54.187 53.050 -0.032 0.000 0.727 396 N CB -0.910 37.565 38.487 -0.021 0.000 0.950 396 N HN 0.569 nan 8.380 nan 0.000 0.541 397 Q N -3.546 116.223 119.800 -0.051 0.000 2.377 397 Q HA -0.307 4.031 4.340 -0.003 0.000 0.234 397 Q C 1.195 177.164 176.000 -0.051 0.000 0.847 397 Q CA 1.479 57.243 55.803 -0.065 0.000 1.280 397 Q CB -1.820 26.858 28.738 -0.100 0.000 1.717 397 Q HN 0.863 nan 8.270 nan 0.000 0.579 398 G N -0.523 108.256 108.800 -0.036 0.000 2.602 398 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.317 398 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.317 398 G C 0.869 175.754 174.900 -0.025 0.000 1.327 398 G CA 0.792 45.876 45.100 -0.026 0.000 0.971 398 G HN 0.796 nan 8.290 nan 0.000 0.540 399 G N 0.707 109.495 108.800 -0.020 0.000 2.462 399 G HA2 0.344 4.302 3.960 -0.003 0.000 0.220 399 G HA3 0.344 4.302 3.960 -0.003 0.000 0.220 399 G C 1.353 176.237 174.900 -0.026 0.000 1.121 399 G CA 2.026 47.115 45.100 -0.019 0.000 0.758 399 G HN 2.242 nan 8.290 nan 0.000 0.559 400 A N 0.981 123.780 122.820 -0.034 0.000 2.622 400 A HA 0.246 4.564 4.320 -0.003 0.000 0.236 400 A C -1.551 176.006 177.584 -0.045 0.000 1.003 400 A CA -0.248 51.760 52.037 -0.049 0.000 0.781 400 A CB -0.239 18.711 19.000 -0.083 0.000 0.902 400 A HN 0.287 nan 8.150 nan 0.000 0.496 401 P HA 0.059 nan 4.420 nan 0.000 0.268 401 P C 0.420 177.739 177.300 0.033 0.000 1.208 401 P CA 0.364 63.445 63.100 -0.031 0.000 0.777 401 P CB 0.309 31.953 31.700 -0.094 0.000 0.875 402 N N 0.545 119.343 118.700 0.163 0.000 2.171 402 N HA 0.022 4.760 4.740 -0.003 0.000 0.212 402 N C -0.536 175.238 175.510 0.440 0.000 1.184 402 N CA -0.483 52.726 53.050 0.264 0.000 0.888 402 N CB 0.146 38.742 38.487 0.183 0.000 1.038 402 N HN 0.369 nan 8.380 nan 0.000 0.517 403 Y N -1.408 119.058 120.300 0.278 0.000 2.524 403 Y HA 0.682 5.230 4.550 -0.003 0.000 0.344 403 Y C -1.572 174.298 175.900 -0.050 0.000 1.012 403 Y CA -1.852 56.310 58.100 0.104 0.000 1.068 403 Y CB 0.715 39.202 38.460 0.044 0.000 1.249 403 Y HN -0.051 nan 8.280 nan 0.000 0.468 404 Y N 3.937 123.964 120.300 -0.456 0.000 2.406 404 Y HA 0.680 5.228 4.550 -0.003 0.000 0.340 404 Y C -2.586 173.162 175.900 -0.254 0.000 0.975 404 Y CA -2.834 54.870 58.100 -0.660 0.000 1.056 404 Y CB 1.636 39.326 38.460 -1.284 0.000 1.210 404 Y HN 0.774 nan 8.280 nan 0.000 0.448 405 P HA 0.382 nan 4.420 nan 0.000 0.276 405 P C -1.802 175.359 177.300 -0.231 0.000 1.252 405 P CA -0.478 62.210 63.100 -0.686 0.000 0.802 405 P CB 1.507 32.802 31.700 -0.675 0.000 1.035 406 N N -2.368 116.220 118.700 -0.185 0.000 2.329 406 N HA 0.355 5.093 4.740 -0.003 0.000 0.282 406 N C -0.390 175.151 175.510 0.053 0.000 1.198 406 N CA -0.857 52.147 53.050 -0.077 0.000 0.790 406 N CB 1.201 39.427 38.487 -0.435 0.000 1.579 406 N HN 0.191 nan 8.380 nan 0.000 0.475 407 S N -0.715 115.071 115.700 0.144 0.000 2.573 407 S HA 0.284 4.752 4.470 -0.003 0.000 0.244 407 S C -0.543 173.912 174.600 -0.241 0.000 0.984 407 S CA -0.574 57.586 58.200 -0.067 0.000 1.001 407 S CB -1.004 62.105 63.200 -0.151 0.000 0.788 407 S HN 0.546 nan 8.310 nan 0.000 0.456 408 F N 1.551 121.499 119.950 -0.003 0.000 2.708 408 F HA 0.392 4.917 4.527 -0.003 0.000 0.300 408 F C 1.003 176.804 175.800 0.003 0.000 1.118 408 F CA -0.545 57.460 58.000 0.007 0.000 1.307 408 F CB 0.008 39.017 39.000 0.016 0.000 0.986 408 F HN 0.219 nan 8.300 nan 0.000 0.522 409 S N 0.035 115.800 115.700 0.109 0.000 3.482 409 S HA -0.165 4.303 4.470 -0.003 0.000 0.294 409 S C 0.638 175.284 174.600 0.077 0.000 1.244 409 S CA 0.161 58.406 58.200 0.075 0.000 0.911 409 S CB -1.669 61.565 63.200 0.056 0.000 1.070 409 S HN 0.531 nan 8.310 nan 0.000 0.614 410 A N 1.307 124.189 122.820 0.103 0.000 2.267 410 A HA 0.664 4.982 4.320 -0.003 0.000 0.271 410 A C -1.796 175.831 177.584 0.073 0.000 1.131 410 A CA -1.161 50.912 52.037 0.059 0.000 0.818 410 A CB -0.366 18.685 19.000 0.084 0.000 1.118 410 A HN 0.241 nan 8.150 nan 0.000 0.501 411 P HA 0.174 nan 4.420 nan 0.000 0.267 411 P C -0.466 176.896 177.300 0.104 0.000 1.201 411 P CA 0.443 63.534 63.100 -0.016 0.000 0.775 411 P CB 0.340 31.945 31.700 -0.158 0.000 0.854 412 E N 0.020 120.273 120.200 0.088 0.000 2.370 412 E HA 0.337 4.685 4.350 -0.003 0.000 0.259 412 E C -0.491 176.198 176.600 0.148 0.000 0.947 412 E CA -0.860 55.629 56.400 0.148 0.000 0.809 412 E CB 1.054 30.846 29.700 0.153 0.000 1.300 412 E HN 0.616 nan 8.360 nan 0.000 0.419 413 H N -0.603 118.577 119.070 0.184 0.000 2.488 413 H HA 0.264 4.818 4.556 -0.003 0.000 0.322 413 H C -0.691 174.684 175.328 0.078 0.000 1.078 413 H CA -0.922 55.193 56.048 0.113 0.000 1.260 413 H CB 1.179 31.032 29.762 0.151 0.000 1.425 413 H HN 0.337 nan 8.280 nan 0.000 0.471 414 Q N 4.689 124.592 119.800 0.171 0.000 2.402 414 Q HA 0.127 4.465 4.340 -0.003 0.000 0.238 414 Q C -1.844 174.167 176.000 0.018 0.000 1.126 414 Q CA -2.111 53.741 55.803 0.081 0.000 0.904 414 Q CB 0.738 29.508 28.738 0.052 0.000 1.357 414 Q HN 0.595 nan 8.270 nan 0.000 0.491 415 P HA -0.106 nan 4.420 nan 0.000 0.242 415 P C 0.505 177.785 177.300 -0.033 0.000 1.198 415 P CA 0.816 63.870 63.100 -0.077 0.000 0.756 415 P CB 0.205 31.850 31.700 -0.091 0.000 0.911 416 S N -1.831 113.862 115.700 -0.011 0.000 2.517 416 S HA 0.253 4.721 4.470 -0.003 0.000 0.214 416 S C 1.585 176.185 174.600 0.000 0.000 0.991 416 S CA 0.243 58.441 58.200 -0.004 0.000 0.906 416 S CB -0.283 62.917 63.200 0.000 0.000 0.789 416 S HN 0.082 nan 8.310 nan 0.000 0.513 417 A N 1.106 123.927 122.820 0.003 0.000 2.460 417 A HA 0.575 4.893 4.320 -0.003 0.000 0.258 417 A C -0.025 177.568 177.584 0.015 0.000 1.300 417 A CA -0.495 51.547 52.037 0.008 0.000 0.913 417 A CB -0.417 18.588 19.000 0.008 0.000 1.031 417 A HN 0.392 nan 8.150 nan 0.000 0.512 418 L N 1.673 122.901 121.223 0.008 0.000 2.477 418 L HA 0.225 4.563 4.340 -0.003 0.000 0.272 418 L C 0.202 177.093 176.870 0.036 0.000 1.157 418 L CA 0.015 54.862 54.840 0.011 0.000 0.889 418 L CB -0.481 41.578 42.059 0.001 0.000 1.158 418 L HN 0.278 nan 8.230 nan 0.000 0.473 419 E N 1.403 121.631 120.200 0.046 0.000 2.565 419 E HA -0.060 4.288 4.350 -0.003 0.000 0.268 419 E C -0.014 176.644 176.600 0.097 0.000 1.000 419 E CA 0.266 56.712 56.400 0.076 0.000 0.964 419 E CB -0.004 29.736 29.700 0.067 0.000 0.955 419 E HN 0.487 nan 8.360 nan 0.000 0.459 420 H N 1.421 120.518 119.070 0.045 0.000 2.822 420 H HA 0.226 4.780 4.556 -0.003 0.000 0.373 420 H C -0.656 174.708 175.328 0.060 0.000 1.223 420 H CA 0.020 56.092 56.048 0.038 0.000 1.436 420 H CB 0.543 30.332 29.762 0.046 0.000 1.439 420 H HN 0.221 nan 8.280 nan 0.000 0.618 421 R N 1.834 121.846 120.500 -0.813 0.000 2.476 421 R HA 0.398 4.736 4.340 -0.003 0.000 0.305 421 R C -0.800 175.112 176.300 -0.646 0.000 0.965 421 R CA -0.663 55.125 56.100 -0.521 0.000 0.867 421 R CB 1.405 31.586 30.300 -0.199 0.000 1.176 421 R HN 0.700 nan 8.270 nan 0.000 0.447 422 T N 1.465 115.861 114.554 -0.263 0.000 2.940 422 T HA 0.342 4.690 4.350 -0.003 0.000 0.288 422 T C -0.904 173.790 174.700 -0.009 0.000 1.033 422 T CA -0.638 61.412 62.100 -0.083 0.000 1.033 422 T CB 1.364 70.309 68.868 0.128 0.000 1.079 422 T HN 0.451 nan 8.240 nan 0.000 0.496 423 H N 1.192 120.111 119.070 -0.251 0.000 2.459 423 H HA 0.519 5.074 4.556 -0.003 0.000 0.332 423 H C -1.784 173.296 175.328 -0.413 0.000 1.094 423 H CA -0.865 55.082 56.048 -0.169 0.000 1.224 423 H CB 0.356 30.056 29.762 -0.104 0.000 1.449 423 H HN 0.431 nan 8.280 nan 0.000 0.484 424 F N 2.125 121.897 119.950 -0.297 0.000 2.547 424 F HA 0.333 4.859 4.527 -0.003 0.000 0.316 424 F C 0.235 175.859 175.800 -0.294 0.000 1.121 424 F CA -0.588 57.326 58.000 -0.143 0.000 0.911 424 F CB 2.251 41.189 39.000 -0.103 0.000 1.179 424 F HN 0.386 nan 8.300 nan 0.000 0.443 425 S N 1.524 117.270 115.700 0.077 0.000 2.599 425 S HA 0.955 5.423 4.470 -0.003 0.000 0.287 425 S C -0.405 174.255 174.600 0.100 0.000 1.105 425 S CA 0.190 58.434 58.200 0.073 0.000 0.899 425 S CB 1.828 65.161 63.200 0.221 0.000 1.100 425 S HN 1.501 nan 8.310 nan 0.000 0.482 426 G N 2.263 111.121 108.800 0.098 0.000 2.334 426 G HA2 0.118 4.076 3.960 -0.003 0.000 0.315 426 G HA3 0.118 4.076 3.960 -0.003 0.000 0.315 426 G C -1.999 172.990 174.900 0.149 0.000 1.284 426 G CA -0.812 44.362 45.100 0.123 0.000 0.985 426 G HN 0.674 nan 8.290 nan 0.000 0.504 427 D N -0.690 119.845 120.400 0.225 0.000 2.329 427 D HA 0.463 5.101 4.640 -0.003 0.000 0.246 427 D C 0.039 176.517 176.300 0.298 0.000 1.111 427 D CA 0.055 54.175 54.000 0.200 0.000 0.941 427 D CB 2.093 42.979 40.800 0.144 0.000 1.169 427 D HN 0.247 nan 8.370 nan 0.000 0.441 428 V N 2.270 122.285 119.914 0.169 0.000 2.370 428 V HA 0.294 4.412 4.120 -0.003 0.000 0.279 428 V C 0.368 176.501 176.094 0.065 0.000 1.029 428 V CA -0.035 62.371 62.300 0.178 0.000 0.870 428 V CB 0.988 32.858 31.823 0.080 0.000 0.984 428 V HN 0.616 nan 8.190 nan 0.000 0.451 429 Q N 4.124 123.956 119.800 0.053 0.000 2.847 429 Q HA 0.489 4.827 4.340 -0.003 0.000 0.333 429 Q C -1.031 174.856 176.000 -0.188 0.000 0.779 429 Q CA -1.200 54.485 55.803 -0.195 0.000 0.863 429 Q CB 1.531 30.029 28.738 -0.401 0.000 1.346 429 Q HN 0.436 nan 8.270 nan 0.000 0.498 430 R N 0.668 121.021 120.500 -0.245 0.000 3.235 430 R HA 0.329 4.667 4.340 -0.003 0.000 0.232 430 R C -0.999 175.214 176.300 -0.145 0.000 1.475 430 R CA -0.203 55.832 56.100 -0.109 0.000 1.405 430 R CB -0.407 29.852 30.300 -0.067 0.000 1.266 430 R HN 0.230 nan 8.270 nan 0.000 0.650 431 F N 1.515 121.473 119.950 0.013 0.000 2.533 431 F HA -0.024 4.501 4.527 -0.003 0.000 0.378 431 F C 1.234 177.050 175.800 0.027 0.000 1.070 431 F CA -0.372 57.642 58.000 0.022 0.000 1.172 431 F CB 0.096 39.113 39.000 0.027 0.000 1.085 431 F HN 0.320 nan 8.300 nan 0.000 0.552 432 N N 2.076 120.863 118.700 0.146 0.000 2.400 432 N HA 0.026 4.764 4.740 -0.003 0.000 0.267 432 N C 0.179 175.760 175.510 0.117 0.000 1.208 432 N CA -0.076 53.036 53.050 0.104 0.000 0.951 432 N CB 0.464 38.987 38.487 0.060 0.000 1.227 432 N HN 0.485 nan 8.380 nan 0.000 0.488 433 S N 1.936 117.703 115.700 0.111 0.000 2.552 433 S HA 0.313 4.781 4.470 -0.003 0.000 0.246 433 S C 1.109 175.750 174.600 0.069 0.000 1.019 433 S CA -0.329 57.929 58.200 0.097 0.000 1.045 433 S CB 0.373 63.636 63.200 0.105 0.000 0.784 433 S HN 0.541 nan 8.310 nan 0.000 0.453 434 A N 1.575 124.428 122.820 0.056 0.000 2.208 434 A HA 0.270 4.588 4.320 -0.003 0.000 0.209 434 A C 1.176 178.770 177.584 0.017 0.000 1.161 434 A CA 0.310 52.367 52.037 0.033 0.000 0.782 434 A CB -0.351 18.665 19.000 0.026 0.000 0.816 434 A HN 0.611 nan 8.150 nan 0.000 0.477 435 N N 0.019 118.735 118.700 0.027 0.000 2.200 435 N HA 0.133 4.872 4.740 -0.003 0.000 0.224 435 N C -0.965 174.559 175.510 0.023 0.000 1.179 435 N CA -0.136 52.924 53.050 0.017 0.000 0.877 435 N CB 0.493 38.990 38.487 0.015 0.000 1.072 435 N HN 0.144 nan 8.380 nan 0.000 0.519 436 D N 1.713 122.132 120.400 0.031 0.000 2.941 436 D HA 0.016 4.655 4.640 -0.003 0.000 0.236 436 D C -0.693 175.612 176.300 0.010 0.000 1.147 436 D CA 0.474 54.500 54.000 0.042 0.000 0.975 436 D CB -0.788 40.049 40.800 0.062 0.000 1.162 436 D HN 0.198 nan 8.370 nan 0.000 0.444 437 D N 1.024 121.423 120.400 -0.001 0.000 4.621 437 D HA -0.182 4.456 4.640 -0.003 0.000 0.241 437 D C -0.668 175.566 176.300 -0.110 0.000 1.065 437 D CA 0.200 54.175 54.000 -0.041 0.000 1.247 437 D CB -0.537 40.250 40.800 -0.022 0.000 0.793 437 D HN 0.165 nan 8.370 nan 0.000 0.391 438 N N 2.703 121.349 118.700 -0.090 0.000 2.376 438 N HA 0.179 4.917 4.740 -0.003 0.000 0.249 438 N C 1.140 176.580 175.510 -0.116 0.000 1.140 438 N CA 0.696 53.680 53.050 -0.110 0.000 0.870 438 N CB 0.840 39.271 38.487 -0.093 0.000 1.124 438 N HN 0.487 nan 8.380 nan 0.000 0.505 439 V N -5.328 114.514 119.914 -0.120 0.000 3.273 439 V HA 0.069 4.187 4.120 -0.003 0.000 0.208 439 V C 1.800 177.844 176.094 -0.083 0.000 1.464 439 V CA 0.222 62.472 62.300 -0.083 0.000 1.270 439 V CB -0.268 31.532 31.823 -0.038 0.000 1.161 439 V HN -0.032 nan 8.190 nan 0.000 0.512 440 T N 1.394 115.899 114.554 -0.082 0.000 2.397 440 T HA -0.437 3.911 4.350 -0.003 0.000 0.236 440 T C 1.817 176.467 174.700 -0.084 0.000 1.393 440 T CA 3.326 65.399 62.100 -0.045 0.000 1.148 440 T CB -0.820 68.041 68.868 -0.011 0.000 0.853 440 T HN 0.671 nan 8.240 nan 0.000 0.419 441 Q N 0.149 119.796 119.800 -0.254 0.000 2.197 441 Q HA -0.111 4.227 4.340 -0.003 0.000 0.207 441 Q C 2.591 178.462 176.000 -0.215 0.000 0.984 441 Q CA 1.426 57.048 55.803 -0.301 0.000 0.869 441 Q CB -0.511 27.857 28.738 -0.617 0.000 0.906 441 Q HN 0.452 nan 8.270 nan 0.000 0.426 442 V N 0.691 120.494 119.914 -0.186 0.000 2.255 442 V HA -0.316 3.802 4.120 -0.003 0.000 0.247 442 V C 2.294 178.550 176.094 0.269 0.000 1.051 442 V CA 2.204 64.561 62.300 0.095 0.000 1.018 442 V CB -0.688 31.177 31.823 0.070 0.000 0.641 442 V HN 0.345 nan 8.190 nan 0.000 0.445 443 R N -0.062 120.546 120.500 0.179 0.000 2.083 443 R HA -0.196 4.142 4.340 -0.003 0.000 0.237 443 R C 2.401 178.815 176.300 0.189 0.000 1.137 443 R CA 2.225 58.458 56.100 0.222 0.000 0.951 443 R CB -0.601 29.794 30.300 0.158 0.000 0.851 443 R HN 0.541 nan 8.270 nan 0.000 0.434 444 T N 0.599 115.237 114.554 0.139 0.000 2.759 444 T HA -0.187 4.161 4.350 -0.003 0.000 0.269 444 T C 1.237 176.034 174.700 0.163 0.000 1.042 444 T CA 1.540 63.711 62.100 0.117 0.000 1.140 444 T CB -0.327 68.603 68.868 0.103 0.000 0.864 444 T HN 0.298 nan 8.240 nan 0.000 0.455 445 F N 0.465 120.477 119.950 0.103 0.000 2.128 445 F HA 0.008 4.533 4.527 -0.003 0.000 0.295 445 F C 2.080 177.959 175.800 0.132 0.000 1.100 445 F CA 0.613 58.693 58.000 0.133 0.000 1.260 445 F CB -0.608 38.528 39.000 0.228 0.000 1.009 445 F HN 0.206 nan 8.300 nan 0.000 0.476 446 Y N 0.352 120.639 120.300 -0.022 0.000 2.181 446 Y HA -0.183 4.365 4.550 -0.003 0.000 0.288 446 Y C 1.870 177.621 175.900 -0.250 0.000 1.146 446 Y CA 2.051 60.041 58.100 -0.183 0.000 1.164 446 Y CB -0.070 38.433 38.460 0.071 0.000 0.982 446 Y HN 0.086 nan 8.280 nan 0.000 0.515 447 L N -0.772 120.331 121.223 -0.200 0.000 2.200 447 L HA -0.031 4.308 4.340 -0.003 0.000 0.200 447 L C 2.103 178.835 176.870 -0.231 0.000 1.072 447 L CA 0.617 55.274 54.840 -0.306 0.000 0.787 447 L CB -0.329 41.600 42.059 -0.217 0.000 0.957 447 L HN -0.033 nan 8.230 nan 0.000 0.459 448 K N -0.166 120.152 120.400 -0.137 0.000 2.284 448 K HA 0.122 4.440 4.320 -0.003 0.000 0.198 448 K C 1.907 178.442 176.600 -0.109 0.000 1.048 448 K CA 0.642 56.870 56.287 -0.099 0.000 0.987 448 K CB 0.356 32.836 32.500 -0.032 0.000 0.800 448 K HN 0.108 nan 8.250 nan 0.000 0.486 449 V N 1.261 121.087 119.914 -0.146 0.000 2.878 449 V HA 0.067 4.185 4.120 -0.003 0.000 0.250 449 V C 1.198 177.121 176.094 -0.284 0.000 1.075 449 V CA 0.667 62.873 62.300 -0.157 0.000 1.096 449 V CB -0.056 31.733 31.823 -0.058 0.000 0.724 449 V HN 0.066 nan 8.190 nan 0.000 0.467 450 L N 0.974 121.949 121.223 -0.412 0.000 2.322 450 L HA 0.516 4.854 4.340 -0.003 0.000 0.269 450 L C -0.478 176.200 176.870 -0.319 0.000 1.012 450 L CA -0.698 53.903 54.840 -0.399 0.000 0.815 450 L CB 1.801 43.535 42.059 -0.542 0.000 1.295 450 L HN 0.303 nan 8.230 nan 0.000 0.438 451 N N -0.937 117.613 118.700 -0.250 0.000 2.432 451 N HA 0.229 4.967 4.740 -0.003 0.000 0.292 451 N C 0.322 175.704 175.510 -0.214 0.000 1.193 451 N CA -0.810 52.116 53.050 -0.207 0.000 0.878 451 N CB 0.767 39.169 38.487 -0.141 0.000 1.252 451 N HN 0.372 nan 8.380 nan 0.000 0.520 452 E N 0.401 120.491 120.200 -0.183 0.000 2.086 452 E HA -0.324 4.024 4.350 -0.003 0.000 0.205 452 E C 1.104 177.626 176.600 -0.130 0.000 1.027 452 E CA 1.528 57.831 56.400 -0.162 0.000 0.830 452 E CB -0.267 29.363 29.700 -0.117 0.000 0.751 452 E HN 0.864 nan 8.360 nan 0.000 0.456 453 E N 0.525 120.663 120.200 -0.104 0.000 2.108 453 E HA -0.293 4.056 4.350 -0.003 0.000 0.203 453 E C 2.096 178.645 176.600 -0.085 0.000 1.022 453 E CA 1.856 58.208 56.400 -0.079 0.000 0.823 453 E CB -0.004 29.656 29.700 -0.068 0.000 0.744 453 E HN 0.343 nan 8.360 nan 0.000 0.456 454 Q N -0.306 119.426 119.800 -0.114 0.000 2.016 454 Q HA -0.104 4.234 4.340 -0.003 0.000 0.200 454 Q C 2.382 178.304 176.000 -0.129 0.000 0.978 454 Q CA 1.419 57.151 55.803 -0.119 0.000 0.833 454 Q CB -0.120 28.522 28.738 -0.160 0.000 0.895 454 Q HN 0.225 nan 8.270 nan 0.000 0.427 455 R N 0.871 121.249 120.500 -0.202 0.000 2.154 455 R HA -0.193 4.145 4.340 -0.003 0.000 0.248 455 R C 2.230 178.467 176.300 -0.105 0.000 1.155 455 R CA 1.324 57.302 56.100 -0.203 0.000 0.979 455 R CB -0.307 29.772 30.300 -0.369 0.000 0.869 455 R HN 0.186 nan 8.270 nan 0.000 0.452 456 K N 1.139 121.486 120.400 -0.089 0.000 2.025 456 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 456 K C 2.150 178.739 176.600 -0.019 0.000 1.049 456 K CA 1.193 57.450 56.287 -0.050 0.000 0.933 456 K CB 0.047 32.518 32.500 -0.048 0.000 0.714 456 K HN 0.096 nan 8.250 nan 0.000 0.438 457 R N 0.510 121.004 120.500 -0.010 0.000 2.066 457 R HA -0.134 4.205 4.340 -0.003 0.000 0.232 457 R C 2.455 178.794 176.300 0.065 0.000 1.131 457 R CA 1.214 57.333 56.100 0.031 0.000 0.955 457 R CB -0.547 29.770 30.300 0.028 0.000 0.851 457 R HN 0.203 nan 8.270 nan 0.000 0.432 458 L N 1.050 122.302 121.223 0.049 0.000 1.951 458 L HA -0.285 4.053 4.340 -0.003 0.000 0.222 458 L C 2.212 179.113 176.870 0.052 0.000 1.078 458 L CA 1.925 56.820 54.840 0.093 0.000 0.778 458 L CB -0.981 41.107 42.059 0.048 0.000 0.893 458 L HN 0.202 nan 8.230 nan 0.000 0.436 459 C N -0.125 119.149 119.300 -0.044 0.000 2.413 459 C HA -0.162 4.296 4.460 -0.003 0.000 0.277 459 C C 2.530 177.516 174.990 -0.006 0.000 1.265 459 C CA 1.028 59.998 59.018 -0.080 0.000 1.752 459 C CB -1.289 26.395 27.740 -0.093 0.000 1.998 459 C HN 0.641 nan 8.230 nan 0.000 0.489 460 E N 1.023 121.250 120.200 0.044 0.000 2.038 460 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 460 E C 1.945 178.640 176.600 0.158 0.000 1.000 460 E CA 1.201 57.665 56.400 0.107 0.000 0.803 460 E CB -0.232 29.524 29.700 0.094 0.000 0.750 460 E HN 0.620 nan 8.360 nan 0.000 0.448 461 N N 0.965 119.775 118.700 0.182 0.000 2.043 461 N HA -0.165 4.573 4.740 -0.003 0.000 0.193 461 N C 2.025 177.711 175.510 0.293 0.000 1.037 461 N CA 1.065 54.304 53.050 0.315 0.000 0.851 461 N CB -0.407 38.349 38.487 0.448 0.000 1.027 461 N HN 0.176 nan 8.380 nan 0.000 0.422 462 I N 1.320 121.912 120.570 0.037 0.000 2.118 462 I HA -0.292 3.876 4.170 -0.003 0.000 0.241 462 I C 2.321 178.311 176.117 -0.212 0.000 1.070 462 I CA 1.368 62.465 61.300 -0.339 0.000 1.327 462 I CB -0.442 37.337 38.000 -0.369 0.000 1.034 462 I HN 0.087 nan 8.210 nan 0.000 0.405 463 A N 0.954 123.711 122.820 -0.106 0.000 1.972 463 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 463 A C 2.430 179.928 177.584 -0.144 0.000 1.169 463 A CA 1.769 53.762 52.037 -0.073 0.000 0.635 463 A CB -1.370 17.729 19.000 0.165 0.000 0.810 463 A HN 0.499 nan 8.150 nan 0.000 0.446 464 G N -1.351 107.441 108.800 -0.013 0.000 2.469 464 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.219 464 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.219 464 G C 1.548 176.431 174.900 -0.028 0.000 1.150 464 G CA 1.392 46.438 45.100 -0.090 0.000 0.763 464 G HN 0.810 nan 8.290 nan 0.000 0.561 465 H N -0.927 118.176 119.070 0.055 0.000 2.320 465 H HA 0.095 4.649 4.556 -0.003 0.000 0.309 465 H C 2.498 177.806 175.328 -0.034 0.000 1.057 465 H CA 0.461 56.621 56.048 0.186 0.000 1.374 465 H CB 0.048 30.188 29.762 0.629 0.000 1.421 465 H HN 0.159 nan 8.280 nan 0.000 0.532 466 L N 2.729 123.681 121.223 -0.453 0.000 2.089 466 L HA -0.261 4.077 4.340 -0.003 0.000 0.213 466 L C 2.427 178.960 176.870 -0.561 0.000 1.079 466 L CA 2.392 56.515 54.840 -1.194 0.000 0.758 466 L CB -0.843 40.261 42.059 -1.593 0.000 0.891 466 L HN 0.447 nan 8.230 nan 0.000 0.433 467 K N -1.437 118.743 120.400 -0.367 0.000 2.189 467 K HA -0.258 4.061 4.320 -0.003 0.000 0.207 467 K C 1.447 177.948 176.600 -0.165 0.000 1.046 467 K CA 2.101 58.238 56.287 -0.251 0.000 0.928 467 K CB -0.788 31.473 32.500 -0.398 0.000 0.720 467 K HN 0.425 nan 8.250 nan 0.000 0.458 468 D N 1.081 121.407 120.400 -0.123 0.000 2.317 468 D HA 0.050 4.688 4.640 -0.003 0.000 0.211 468 D C 0.397 176.672 176.300 -0.041 0.000 0.966 468 D CA 0.767 54.744 54.000 -0.038 0.000 0.876 468 D CB 0.097 40.926 40.800 0.049 0.000 0.927 468 D HN 0.452 nan 8.370 nan 0.000 0.519 469 A N 1.123 123.873 122.820 -0.116 0.000 2.440 469 A HA 0.080 4.398 4.320 -0.003 0.000 0.251 469 A C 0.643 178.158 177.584 -0.116 0.000 1.089 469 A CA -0.274 51.699 52.037 -0.106 0.000 0.779 469 A CB 0.308 19.205 19.000 -0.171 0.000 1.022 469 A HN 0.055 nan 8.150 nan 0.000 0.492 470 Q N 0.785 120.535 119.800 -0.082 0.000 2.380 470 Q HA -0.077 4.261 4.340 -0.003 0.000 0.338 470 Q C 1.004 176.951 176.000 -0.087 0.000 1.193 470 Q CA 0.177 55.962 55.803 -0.029 0.000 1.023 470 Q CB 0.205 28.997 28.738 0.089 0.000 1.252 470 Q HN 0.763 nan 8.270 nan 0.000 0.422 471 L N 1.836 123.070 121.223 0.019 0.000 1.971 471 L HA -0.287 4.051 4.340 -0.003 0.000 0.215 471 L C 2.261 179.141 176.870 0.016 0.000 1.072 471 L CA 1.915 56.767 54.840 0.019 0.000 0.758 471 L CB -0.661 41.439 42.059 0.069 0.000 0.889 471 L HN 0.817 nan 8.230 nan 0.000 0.433 472 F N -0.033 119.919 119.950 0.003 0.000 2.192 472 F HA -0.232 4.293 4.527 -0.003 0.000 0.301 472 F C 2.097 177.903 175.800 0.010 0.000 1.079 472 F CA 1.356 59.360 58.000 0.006 0.000 1.303 472 F CB -0.729 38.277 39.000 0.009 0.000 1.024 472 F HN -0.041 nan 8.300 nan 0.000 0.494 473 I N 0.598 120.617 120.570 -0.917 0.000 2.193 473 I HA -0.234 3.934 4.170 -0.003 0.000 0.240 473 I C 2.583 178.525 176.117 -0.292 0.000 1.084 473 I CA 1.375 62.233 61.300 -0.736 0.000 1.365 473 I CB -0.771 36.822 38.000 -0.678 0.000 1.064 473 I HN 0.245 nan 8.210 nan 0.000 0.410 474 Q N 0.904 120.562 119.800 -0.236 0.000 2.061 474 Q HA -0.291 4.047 4.340 -0.003 0.000 0.204 474 Q C 2.158 178.104 176.000 -0.090 0.000 0.984 474 Q CA 1.766 57.467 55.803 -0.171 0.000 0.846 474 Q CB -0.286 28.363 28.738 -0.149 0.000 0.902 474 Q HN 0.387 nan 8.270 nan 0.000 0.421 475 K N 1.466 121.832 120.400 -0.057 0.000 1.988 475 K HA -0.284 4.034 4.320 -0.003 0.000 0.221 475 K C 2.093 178.685 176.600 -0.014 0.000 1.053 475 K CA 2.014 58.295 56.287 -0.010 0.000 0.959 475 K CB -0.116 32.403 32.500 0.033 0.000 0.728 475 K HN -0.058 nan 8.250 nan 0.000 0.447 476 K N -0.147 120.243 120.400 -0.018 0.000 2.127 476 K HA -0.207 4.111 4.320 -0.003 0.000 0.208 476 K C 1.766 178.329 176.600 -0.062 0.000 1.047 476 K CA 1.605 57.879 56.287 -0.022 0.000 0.927 476 K CB -0.260 32.236 32.500 -0.007 0.000 0.716 476 K HN 0.340 nan 8.250 nan 0.000 0.450 477 A N 0.002 122.785 122.820 -0.061 0.000 1.872 477 A HA -0.073 4.245 4.320 -0.003 0.000 0.214 477 A C 2.266 179.810 177.584 -0.066 0.000 1.187 477 A CA 1.535 53.523 52.037 -0.083 0.000 0.614 477 A CB -0.648 18.362 19.000 0.017 0.000 0.826 477 A HN 0.144 nan 8.150 nan 0.000 0.442 478 V N 0.852 120.807 119.914 0.069 0.000 2.343 478 V HA -0.293 3.825 4.120 -0.003 0.000 0.247 478 V C 2.596 178.726 176.094 0.060 0.000 1.051 478 V CA 2.578 64.978 62.300 0.167 0.000 1.036 478 V CB -0.726 31.148 31.823 0.085 0.000 0.654 478 V HN 0.768 nan 8.190 nan 0.000 0.451 479 K N 1.501 121.894 120.400 -0.012 0.000 2.032 479 K HA -0.266 4.052 4.320 -0.003 0.000 0.218 479 K C 1.780 178.327 176.600 -0.088 0.000 1.054 479 K CA 2.511 58.776 56.287 -0.038 0.000 0.941 479 K CB -0.816 31.660 32.500 -0.040 0.000 0.720 479 K HN 0.518 nan 8.250 nan 0.000 0.449 480 N N -0.229 118.358 118.700 -0.187 0.000 2.036 480 N HA -0.178 4.560 4.740 -0.003 0.000 0.195 480 N C 1.862 177.190 175.510 -0.302 0.000 1.037 480 N CA 1.899 54.779 53.050 -0.283 0.000 0.855 480 N CB -0.538 37.690 38.487 -0.433 0.000 1.033 480 N HN 0.170 nan 8.380 nan 0.000 0.423 481 F N 1.935 121.722 119.950 -0.271 0.000 2.115 481 F HA -0.160 4.365 4.527 -0.003 0.000 0.300 481 F C 2.771 178.381 175.800 -0.315 0.000 1.092 481 F CA 0.865 58.558 58.000 -0.513 0.000 1.245 481 F CB -0.988 37.669 39.000 -0.572 0.000 0.995 481 F HN -0.018 nan 8.300 nan 0.000 0.481 482 S N -0.407 115.305 115.700 0.020 0.000 2.383 482 S HA -0.224 4.244 4.470 -0.003 0.000 0.229 482 S C 1.492 176.087 174.600 -0.009 0.000 1.030 482 S CA 1.596 59.805 58.200 0.015 0.000 1.002 482 S CB -0.538 62.665 63.200 0.005 0.000 0.829 482 S HN 0.384 nan 8.310 nan 0.000 0.467 483 D N 0.464 120.839 120.400 -0.042 0.000 2.309 483 D HA -0.041 4.597 4.640 -0.003 0.000 0.212 483 D C 1.613 177.910 176.300 -0.006 0.000 0.968 483 D CA 0.460 54.439 54.000 -0.035 0.000 0.882 483 D CB -0.020 40.740 40.800 -0.067 0.000 0.918 483 D HN 0.233 nan 8.370 nan 0.000 0.503 484 V N -1.220 118.692 119.914 -0.002 0.000 2.575 484 V HA 0.070 4.188 4.120 -0.003 0.000 0.242 484 V C 0.239 176.474 176.094 0.234 0.000 1.045 484 V CA 0.615 62.959 62.300 0.073 0.000 1.065 484 V CB -0.023 31.812 31.823 0.020 0.000 0.717 484 V HN 0.228 nan 8.190 nan 0.000 0.467 485 H N -1.907 117.210 119.070 0.078 0.000 3.151 485 H HA 0.284 4.838 4.556 -0.003 0.000 0.333 485 H C -2.508 172.900 175.328 0.132 0.000 1.093 485 H CA -0.952 55.183 56.048 0.146 0.000 1.342 485 H CB 2.082 32.018 29.762 0.289 0.000 1.983 485 H HN -0.190 nan 8.280 nan 0.000 0.503 486 P HA -0.224 nan 4.420 nan 0.000 0.216 486 P C 1.344 178.629 177.300 -0.026 0.000 1.157 486 P CA 1.816 64.817 63.100 -0.166 0.000 0.880 486 P CB 0.387 31.945 31.700 -0.236 0.000 0.791 487 E N -1.835 118.379 120.200 0.025 0.000 2.049 487 E HA -0.271 4.077 4.350 -0.003 0.000 0.198 487 E C 1.973 178.736 176.600 0.271 0.000 1.007 487 E CA 1.069 57.614 56.400 0.241 0.000 0.809 487 E CB -0.596 29.390 29.700 0.477 0.000 0.749 487 E HN 0.083 nan 8.360 nan 0.000 0.450 488 Y N 0.662 121.041 120.300 0.132 0.000 1.993 488 Y HA -0.243 4.305 4.550 -0.003 0.000 0.267 488 Y C 2.308 178.135 175.900 -0.122 0.000 1.155 488 Y CA 2.078 60.053 58.100 -0.207 0.000 1.105 488 Y CB -1.126 36.995 38.460 -0.564 0.000 0.960 488 Y HN 0.160 nan 8.280 nan 0.000 0.486 489 G N -1.477 107.452 108.800 0.215 0.000 2.476 489 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.218 489 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.218 489 G C 2.009 176.964 174.900 0.091 0.000 1.164 489 G CA 1.499 46.689 45.100 0.149 0.000 0.768 489 G HN 0.505 nan 8.290 nan 0.000 0.560 490 S N 0.421 116.168 115.700 0.077 0.000 2.344 490 S HA -0.137 4.331 4.470 -0.003 0.000 0.217 490 S C 2.473 177.096 174.600 0.038 0.000 1.033 490 S CA 1.484 59.712 58.200 0.048 0.000 1.017 490 S CB -0.353 62.871 63.200 0.041 0.000 0.941 490 S HN 0.459 nan 8.310 nan 0.000 0.430 491 R N 0.278 120.809 120.500 0.051 0.000 2.178 491 R HA -0.171 4.167 4.340 -0.003 0.000 0.257 491 R C 2.239 178.540 176.300 0.001 0.000 1.163 491 R CA 2.002 58.118 56.100 0.027 0.000 0.981 491 R CB -0.767 29.556 30.300 0.037 0.000 0.878 491 R HN 0.515 nan 8.270 nan 0.000 0.454 492 I N -0.010 120.558 120.570 -0.003 0.000 2.188 492 I HA -0.246 3.922 4.170 -0.003 0.000 0.237 492 I C 2.642 178.754 176.117 -0.008 0.000 1.073 492 I CA 0.940 62.221 61.300 -0.030 0.000 1.359 492 I CB -0.343 37.604 38.000 -0.089 0.000 1.083 492 I HN 0.054 nan 8.210 nan 0.000 0.412 493 Q N 1.392 121.195 119.800 0.005 0.000 2.084 493 Q HA -0.330 4.008 4.340 -0.003 0.000 0.215 493 Q C 2.095 178.096 176.000 0.002 0.000 1.020 493 Q CA 3.001 58.808 55.803 0.007 0.000 0.887 493 Q CB -0.714 28.033 28.738 0.015 0.000 0.975 493 Q HN 0.525 nan 8.270 nan 0.000 0.413 494 A N -0.012 122.806 122.820 -0.004 0.000 1.859 494 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 494 A C 2.225 179.788 177.584 -0.036 0.000 1.209 494 A CA 2.131 54.156 52.037 -0.019 0.000 0.639 494 A CB -1.273 17.713 19.000 -0.022 0.000 0.835 494 A HN 0.505 nan 8.150 nan 0.000 0.450 495 L N -1.317 119.882 121.223 -0.039 0.000 2.051 495 L HA -0.275 4.063 4.340 -0.003 0.000 0.214 495 L C 2.562 179.433 176.870 0.002 0.000 1.076 495 L CA 1.213 56.009 54.840 -0.073 0.000 0.758 495 L CB -0.716 41.346 42.059 0.004 0.000 0.890 495 L HN 0.345 nan 8.230 nan 0.000 0.433 496 L N -0.272 120.994 121.223 0.073 0.000 1.932 496 L HA -0.260 4.078 4.340 -0.003 0.000 0.217 496 L C 2.309 179.227 176.870 0.079 0.000 1.077 496 L CA 1.894 56.803 54.840 0.116 0.000 0.765 496 L CB -1.026 41.051 42.059 0.029 0.000 0.888 496 L HN 0.236 nan 8.230 nan 0.000 0.433 497 D N -0.460 119.954 120.400 0.025 0.000 2.220 497 D HA -0.267 4.371 4.640 -0.003 0.000 0.198 497 D C 2.141 178.437 176.300 -0.007 0.000 1.001 497 D CA 1.345 55.351 54.000 0.011 0.000 0.875 497 D CB -0.088 40.711 40.800 -0.002 0.000 0.921 497 D HN 0.358 nan 8.370 nan 0.000 0.454 498 K N -0.345 120.024 120.400 -0.053 0.000 2.002 498 K HA -0.184 4.134 4.320 -0.003 0.000 0.209 498 K C 2.202 178.727 176.600 -0.124 0.000 1.048 498 K CA 0.952 57.162 56.287 -0.128 0.000 0.930 498 K CB -0.197 32.159 32.500 -0.240 0.000 0.714 498 K HN 0.038 nan 8.250 nan 0.000 0.438 499 Y N 1.622 121.914 120.300 -0.015 0.000 2.165 499 Y HA -0.158 4.390 4.550 -0.003 0.000 0.286 499 Y C 1.035 176.930 175.900 -0.008 0.000 1.155 499 Y CA 1.154 59.248 58.100 -0.011 0.000 1.164 499 Y CB -0.378 38.071 38.460 -0.017 0.000 0.978 499 Y HN 0.117 nan 8.280 nan 0.000 0.513 500 N N 2.586 121.371 118.700 0.142 0.000 2.950 500 N HA -0.052 4.686 4.740 -0.003 0.000 0.313 500 N C -0.372 175.167 175.510 0.049 0.000 1.213 500 N CA 0.591 53.689 53.050 0.080 0.000 1.184 500 N CB -0.573 37.951 38.487 0.063 0.000 1.454 500 N HN 0.304 nan 8.380 nan 0.000 0.532 501 E N 0.000 120.231 120.200 0.052 0.000 2.725 501 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 501 E CA 0.000 56.417 56.400 0.028 0.000 0.976 501 E CB 0.000 29.719 29.700 0.031 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440