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 1qqw_1_B DATA FIRST_RESID 4 DATA SEQUENCE SRDPASDQMQ HWKEQRAAQK ADVLTTGAGN PVGDKLNVIT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITK YSKAKVFEHI DATA SEQUENCE GKKTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDPILFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMN GYGSHTFKLV NANGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE SQEDPDYGIR DLFNAIATGK YPSWTFYIQV MTFNQAETFP FNPFDLTKVW DATA SEQUENCE PHKDYPLIPV GKLVLNRNPV NYFAEVEQIA FDPSNMPPGI EASPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLHI PVNCPYRARV ANYQRDGPMC MQDNQGGAPN DATA SEQUENCE YYPNSFGAPE QQPSALEHSI QYSGEVRRFN TANDDNVTQV RAFYVNVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQIF IQKKAVKNFT EVHPDYGSHI QALLDKYNAE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.632 174.600 0.054 0.000 1.055 4 S CA 0.000 58.239 58.200 0.065 0.000 1.107 4 S CB 0.000 63.244 63.200 0.073 0.000 0.593 5 R N 1.052 121.580 120.500 0.048 0.000 3.107 5 R HA 0.659 5.000 4.340 0.001 0.000 0.220 5 R C -0.745 175.590 176.300 0.058 0.000 1.602 5 R CA -1.194 54.931 56.100 0.041 0.000 1.005 5 R CB -0.134 30.178 30.300 0.020 0.000 2.057 5 R HN 0.561 nan 8.270 nan 0.000 0.531 6 D N 1.661 122.092 120.400 0.052 0.000 2.414 6 D HA -0.006 4.634 4.640 0.001 0.000 0.242 6 D C -1.631 174.728 176.300 0.098 0.000 1.129 6 D CA -1.471 52.575 54.000 0.077 0.000 0.885 6 D CB 0.375 41.216 40.800 0.068 0.000 1.198 6 D HN 0.171 nan 8.370 nan 0.000 0.437 7 P HA -0.260 nan 4.420 nan 0.000 0.217 7 P C 1.241 178.667 177.300 0.210 0.000 1.151 7 P CA 2.111 65.369 63.100 0.263 0.000 0.849 7 P CB -0.042 31.846 31.700 0.313 0.000 0.787 8 A N -0.665 122.254 122.820 0.166 0.000 2.070 8 A HA -0.109 4.212 4.320 0.001 0.000 0.220 8 A C 2.475 179.984 177.584 -0.124 0.000 1.159 8 A CA 1.836 53.832 52.037 -0.069 0.000 0.656 8 A CB -1.262 17.671 19.000 -0.113 0.000 0.800 8 A HN 0.190 nan 8.150 nan 0.000 0.453 9 S N -0.421 115.242 115.700 -0.062 0.000 2.458 9 S HA -0.023 4.448 4.470 0.001 0.000 0.223 9 S C 0.765 175.296 174.600 -0.114 0.000 1.019 9 S CA 0.462 58.614 58.200 -0.079 0.000 0.937 9 S CB -0.093 63.082 63.200 -0.043 0.000 0.788 9 S HN 0.597 nan 8.310 nan 0.000 0.511 10 D N 1.375 121.666 120.400 -0.181 0.000 2.370 10 D HA 0.046 4.686 4.640 0.001 0.000 0.230 10 D C 1.539 177.589 176.300 -0.416 0.000 1.143 10 D CA -0.032 53.744 54.000 -0.373 0.000 0.834 10 D CB 0.130 40.532 40.800 -0.663 0.000 0.944 10 D HN 0.306 nan 8.370 nan 0.000 0.504 11 Q N 0.878 120.585 119.800 -0.156 0.000 1.985 11 Q HA -0.194 4.146 4.340 0.001 0.000 0.207 11 Q C 2.010 178.049 176.000 0.066 0.000 0.996 11 Q CA 1.323 57.126 55.803 -0.000 0.000 0.851 11 Q CB -0.086 28.639 28.738 -0.023 0.000 0.921 11 Q HN 0.344 nan 8.270 nan 0.000 0.418 12 M N 0.118 119.727 119.600 0.015 0.000 2.080 12 M HA -0.244 4.236 4.480 0.001 0.000 0.260 12 M C 2.284 178.681 176.300 0.161 0.000 1.068 12 M CA 1.982 57.326 55.300 0.073 0.000 1.109 12 M CB -0.453 32.145 32.600 -0.003 0.000 1.342 12 M HN 0.195 nan 8.290 nan 0.000 0.405 13 Q N 0.197 120.029 119.800 0.052 0.000 2.096 13 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 13 Q C 1.527 177.645 176.000 0.197 0.000 0.982 13 Q CA 2.040 57.889 55.803 0.076 0.000 0.850 13 Q CB -0.484 28.242 28.738 -0.020 0.000 0.901 13 Q HN 0.653 nan 8.270 nan 0.000 0.422 14 H N -2.605 116.557 119.070 0.152 0.000 2.428 14 H HA -0.085 4.472 4.556 0.001 0.000 0.296 14 H C 1.333 176.759 175.328 0.164 0.000 1.062 14 H CA 0.642 56.773 56.048 0.139 0.000 1.350 14 H CB -0.156 29.693 29.762 0.145 0.000 1.403 14 H HN 0.397 nan 8.280 nan 0.000 0.533 15 W N 2.823 124.220 121.300 0.161 0.000 2.402 15 W HA -0.150 4.511 4.660 0.001 0.000 0.286 15 W C 2.480 179.043 176.519 0.073 0.000 1.221 15 W CA 1.469 58.875 57.345 0.102 0.000 1.257 15 W CB 0.194 29.700 29.460 0.076 0.000 1.120 15 W HN 0.003 nan 8.180 nan 0.000 0.551 16 K N 0.400 120.990 120.400 0.317 0.000 2.167 16 K HA -0.161 4.159 4.320 0.001 0.000 0.203 16 K C 1.757 178.360 176.600 0.005 0.000 1.052 16 K CA 1.729 58.109 56.287 0.154 0.000 0.956 16 K CB -0.349 32.283 32.500 0.220 0.000 0.735 16 K HN 0.098 nan 8.250 nan 0.000 0.451 17 E N 0.511 120.743 120.200 0.053 0.000 2.268 17 E HA -0.125 4.225 4.350 0.001 0.000 0.195 17 E C 1.825 178.395 176.600 -0.051 0.000 0.995 17 E CA 0.916 57.329 56.400 0.022 0.000 0.836 17 E CB 0.246 29.993 29.700 0.079 0.000 0.763 17 E HN 0.403 nan 8.360 nan 0.000 0.491 18 Q N -0.189 119.540 119.800 -0.118 0.000 2.187 18 Q HA -0.004 4.337 4.340 0.001 0.000 0.199 18 Q C 0.196 176.064 176.000 -0.219 0.000 0.957 18 Q CA 0.533 56.230 55.803 -0.177 0.000 0.857 18 Q CB 0.320 28.907 28.738 -0.252 0.000 0.929 18 Q HN -0.036 nan 8.270 nan 0.000 0.453 19 R N 1.007 121.337 120.500 -0.284 0.000 2.891 19 R HA 0.266 4.607 4.340 0.001 0.000 0.248 19 R C 0.349 176.573 176.300 -0.127 0.000 1.439 19 R CA -0.016 55.940 56.100 -0.241 0.000 1.288 19 R CB -0.417 29.697 30.300 -0.311 0.000 1.212 19 R HN 0.188 nan 8.270 nan 0.000 0.605 20 A N 2.250 125.012 122.820 -0.096 0.000 1.836 20 A HA -0.056 4.264 4.320 0.001 0.000 0.212 20 A C 1.616 179.173 177.584 -0.044 0.000 1.243 20 A CA 1.659 53.661 52.037 -0.058 0.000 0.620 20 A CB -0.457 18.513 19.000 -0.050 0.000 0.889 20 A HN 0.564 nan 8.150 nan 0.000 0.463 21 A N -0.743 122.052 122.820 -0.042 0.000 2.348 21 A HA 0.236 4.556 4.320 0.001 0.000 0.224 21 A C 0.768 178.333 177.584 -0.032 0.000 1.227 21 A CA -0.011 52.008 52.037 -0.030 0.000 0.885 21 A CB -0.217 18.768 19.000 -0.024 0.000 0.933 21 A HN 0.657 nan 8.150 nan 0.000 0.506 22 Q N 1.183 120.955 119.800 -0.047 0.000 2.311 22 Q HA 0.160 4.501 4.340 0.001 0.000 0.272 22 Q C -0.372 175.609 176.000 -0.033 0.000 1.012 22 Q CA 0.154 55.929 55.803 -0.046 0.000 0.891 22 Q CB 1.138 29.834 28.738 -0.070 0.000 1.201 22 Q HN 0.176 nan 8.270 nan 0.000 0.391 23 K N 1.164 121.553 120.400 -0.018 0.000 2.138 23 K HA 0.334 4.655 4.320 0.001 0.000 0.251 23 K C -0.313 176.291 176.600 0.006 0.000 1.015 23 K CA -0.099 56.186 56.287 -0.003 0.000 0.917 23 K CB 0.941 33.441 32.500 0.001 0.000 1.021 23 K HN 0.799 nan 8.250 nan 0.000 0.485 24 A N 2.691 125.526 122.820 0.024 0.000 2.483 24 A HA 0.025 4.345 4.320 0.001 0.000 0.238 24 A C 0.077 177.687 177.584 0.043 0.000 1.070 24 A CA 0.072 52.138 52.037 0.048 0.000 0.770 24 A CB 0.089 19.125 19.000 0.059 0.000 1.008 24 A HN 0.742 nan 8.150 nan 0.000 0.497 25 D N 0.319 120.755 120.400 0.061 0.000 2.368 25 D HA 0.238 4.879 4.640 0.001 0.000 0.240 25 D C -0.141 176.182 176.300 0.039 0.000 1.169 25 D CA 0.238 54.267 54.000 0.049 0.000 0.906 25 D CB 1.047 41.887 40.800 0.067 0.000 1.187 25 D HN 0.209 nan 8.370 nan 0.000 0.435 26 V N 2.689 122.620 119.914 0.027 0.000 2.488 26 V HA -0.010 4.111 4.120 0.001 0.000 0.277 26 V C 0.420 176.526 176.094 0.019 0.000 1.046 26 V CA -0.550 61.762 62.300 0.020 0.000 0.986 26 V CB 1.176 33.008 31.823 0.014 0.000 0.989 26 V HN 0.300 nan 8.190 nan 0.000 0.475 27 L N 7.344 128.576 121.223 0.016 0.000 2.485 27 L HA 0.365 4.705 4.340 0.001 0.000 0.279 27 L C 0.631 177.504 176.870 0.005 0.000 1.124 27 L CA 0.856 55.701 54.840 0.009 0.000 0.888 27 L CB 0.403 42.465 42.059 0.006 0.000 1.217 27 L HN 0.942 nan 8.230 nan 0.000 0.464 28 T N 1.181 115.737 114.554 0.002 0.000 2.889 28 T HA 0.755 5.105 4.350 0.001 0.000 0.278 28 T C 0.613 175.309 174.700 -0.006 0.000 0.995 28 T CA 0.073 62.173 62.100 0.001 0.000 0.966 28 T CB 1.128 69.998 68.868 0.002 0.000 1.237 28 T HN 0.727 nan 8.240 nan 0.000 0.591 29 T N -2.082 112.470 114.554 -0.003 0.000 3.057 29 T HA 0.527 4.878 4.350 0.001 0.000 0.312 29 T C 1.744 176.437 174.700 -0.011 0.000 1.227 29 T CA 0.047 62.143 62.100 -0.007 0.000 0.929 29 T CB -0.221 68.649 68.868 0.002 0.000 1.986 29 T HN 0.821 nan 8.240 nan 0.000 0.579 30 G N -0.254 108.542 108.800 -0.006 0.000 2.408 30 G HA2 0.240 4.200 3.960 0.001 0.000 0.215 30 G HA3 0.240 4.200 3.960 0.001 0.000 0.215 30 G C 1.604 176.509 174.900 0.008 0.000 1.156 30 G CA 0.482 45.582 45.100 0.000 0.000 0.793 30 G HN 0.986 nan 8.290 nan 0.000 0.535 31 A N -0.395 122.430 122.820 0.009 0.000 2.238 31 A HA 0.464 4.785 4.320 0.001 0.000 0.208 31 A C 1.988 179.576 177.584 0.007 0.000 1.177 31 A CA 1.376 53.419 52.037 0.010 0.000 0.804 31 A CB -0.400 18.607 19.000 0.010 0.000 0.823 31 A HN 1.542 nan 8.150 nan 0.000 0.482 32 G N -0.698 108.105 108.800 0.005 0.000 2.176 32 G HA2 -0.243 3.717 3.960 0.001 0.000 0.232 32 G HA3 -0.243 3.717 3.960 0.001 0.000 0.232 32 G C -0.087 174.816 174.900 0.005 0.000 0.986 32 G CA -0.021 45.082 45.100 0.005 0.000 0.643 32 G HN 0.658 nan 8.290 nan 0.000 0.522 33 N N 3.019 121.723 118.700 0.006 0.000 2.513 33 N HA 0.474 5.214 4.740 0.001 0.000 0.268 33 N C -2.279 173.235 175.510 0.007 0.000 1.180 33 N CA -0.815 52.239 53.050 0.007 0.000 0.948 33 N CB 1.215 39.707 38.487 0.008 0.000 1.083 33 N HN 0.209 nan 8.380 nan 0.000 0.455 34 P HA 0.032 nan 4.420 nan 0.000 0.271 34 P C -0.737 176.568 177.300 0.008 0.000 1.218 34 P CA -0.195 62.910 63.100 0.007 0.000 0.780 34 P CB 0.816 32.520 31.700 0.007 0.000 0.901 35 V N 2.318 122.237 119.914 0.008 0.000 2.398 35 V HA 0.396 4.517 4.120 0.001 0.000 0.286 35 V C 1.703 177.802 176.094 0.009 0.000 1.026 35 V CA 0.118 62.424 62.300 0.010 0.000 0.868 35 V CB 0.917 32.746 31.823 0.010 0.000 0.982 35 V HN 0.784 nan 8.190 nan 0.000 0.443 36 G N 2.284 111.090 108.800 0.009 0.000 2.453 36 G HA2 0.013 3.973 3.960 0.001 0.000 0.215 36 G HA3 0.013 3.973 3.960 0.001 0.000 0.215 36 G C 0.219 175.122 174.900 0.006 0.000 1.147 36 G CA 0.616 45.720 45.100 0.007 0.000 0.802 36 G HN 0.678 nan 8.290 nan 0.000 0.535 37 D N -1.268 119.136 120.400 0.007 0.000 2.738 37 D HA 0.167 4.807 4.640 0.001 0.000 0.218 37 D C -0.298 176.007 176.300 0.008 0.000 1.345 37 D CA -0.555 53.448 54.000 0.004 0.000 0.943 37 D CB 1.328 42.128 40.800 0.000 0.000 1.514 37 D HN -0.082 nan 8.370 nan 0.000 0.585 38 K N 3.769 124.173 120.400 0.006 0.000 2.414 38 K HA 0.231 4.551 4.320 0.001 0.000 0.204 38 K C 0.528 177.131 176.600 0.005 0.000 1.026 38 K CA -0.137 56.157 56.287 0.012 0.000 1.108 38 K CB 0.365 32.869 32.500 0.006 0.000 0.855 38 K HN 0.497 nan 8.250 nan 0.000 0.517 39 L N 0.159 121.380 121.223 -0.004 0.000 2.693 39 L HA 0.259 4.600 4.340 0.001 0.000 0.235 39 L C -0.147 176.709 176.870 -0.022 0.000 1.127 39 L CA -0.106 54.726 54.840 -0.014 0.000 0.914 39 L CB 0.258 42.308 42.059 -0.015 0.000 1.193 39 L HN -0.009 nan 8.230 nan 0.000 0.502 40 N N -0.395 118.292 118.700 -0.022 0.000 2.287 40 N HA 0.293 5.034 4.740 0.001 0.000 0.289 40 N C -1.243 174.236 175.510 -0.052 0.000 1.066 40 N CA -0.178 52.848 53.050 -0.040 0.000 0.841 40 N CB 3.595 42.063 38.487 -0.033 0.000 1.599 40 N HN -0.304 nan 8.380 nan 0.000 0.476 41 V N 2.534 122.388 119.914 -0.100 0.000 2.785 41 V HA 0.416 4.536 4.120 0.001 0.000 0.300 41 V C 0.338 176.371 176.094 -0.102 0.000 1.062 41 V CA -0.492 61.719 62.300 -0.148 0.000 1.029 41 V CB 1.067 32.702 31.823 -0.314 0.000 1.024 41 V HN 0.469 nan 8.190 nan 0.000 0.477 42 I N 5.119 125.641 120.570 -0.079 0.000 2.416 42 I HA 0.355 4.525 4.170 0.001 0.000 0.288 42 I C 0.410 176.492 176.117 -0.058 0.000 1.051 42 I CA 0.391 61.662 61.300 -0.048 0.000 1.375 42 I CB 1.109 39.098 38.000 -0.018 0.000 1.407 42 I HN 0.800 nan 8.210 nan 0.000 0.516 43 T N 2.533 117.059 114.554 -0.046 0.000 2.883 43 T HA 0.381 4.732 4.350 0.001 0.000 0.301 43 T C -0.649 174.034 174.700 -0.028 0.000 1.158 43 T CA -0.829 61.246 62.100 -0.043 0.000 1.007 43 T CB 1.859 70.696 68.868 -0.052 0.000 1.186 43 T HN 0.278 nan 8.240 nan 0.000 0.499 44 V N 2.203 122.103 119.914 -0.023 0.000 2.338 44 V HA 0.639 4.759 4.120 0.001 0.000 0.255 44 V C 0.616 176.699 176.094 -0.017 0.000 1.082 44 V CA 1.364 63.654 62.300 -0.017 0.000 0.951 44 V CB -0.759 31.056 31.823 -0.012 0.000 1.102 44 V HN 1.931 nan 8.190 nan 0.000 0.489 45 G N 6.777 115.567 108.800 -0.017 0.000 2.663 45 G HA2 -0.102 3.858 3.960 0.001 0.000 0.686 45 G HA3 -0.102 3.858 3.960 0.001 0.000 0.686 45 G C -1.968 172.919 174.900 -0.021 0.000 1.246 45 G CA -0.309 44.781 45.100 -0.016 0.000 0.795 45 G HN 0.538 nan 8.290 nan 0.000 0.627 46 P HA -0.022 nan 4.420 nan 0.000 0.219 46 P C 1.292 178.577 177.300 -0.026 0.000 1.146 46 P CA 1.237 64.324 63.100 -0.023 0.000 0.808 46 P CB 0.081 31.770 31.700 -0.019 0.000 0.779 47 R N -0.898 119.589 120.500 -0.023 0.000 2.662 47 R HA 0.354 4.694 4.340 0.001 0.000 0.396 47 R C 0.812 177.098 176.300 -0.024 0.000 1.096 47 R CA -0.198 55.888 56.100 -0.024 0.000 1.081 47 R CB 0.835 31.123 30.300 -0.019 0.000 1.382 47 R HN 0.106 nan 8.270 nan 0.000 0.580 48 G N 1.869 110.654 108.800 -0.026 0.000 2.477 48 G HA2 0.440 4.400 3.960 0.001 0.000 0.304 48 G HA3 0.440 4.400 3.960 0.001 0.000 0.304 48 G C -2.472 172.410 174.900 -0.030 0.000 1.175 48 G CA -1.131 43.955 45.100 -0.024 0.000 0.907 48 G HN -0.135 nan 8.290 nan 0.000 0.509 49 P HA 0.217 nan 4.420 nan 0.000 0.272 49 P C -0.335 176.940 177.300 -0.041 0.000 1.254 49 P CA -0.552 62.529 63.100 -0.031 0.000 0.795 49 P CB 0.559 32.248 31.700 -0.019 0.000 1.022 50 L N 1.243 122.436 121.223 -0.051 0.000 2.307 50 L HA 0.441 4.781 4.340 0.001 0.000 0.282 50 L C -0.750 176.103 176.870 -0.028 0.000 1.051 50 L CA -0.327 54.474 54.840 -0.066 0.000 0.804 50 L CB 0.065 42.048 42.059 -0.126 0.000 1.197 50 L HN 0.166 nan 8.230 nan 0.000 0.431 51 L N 3.132 124.345 121.223 -0.016 0.000 2.352 51 L HA 0.576 4.917 4.340 0.001 0.000 0.269 51 L C 0.960 177.851 176.870 0.035 0.000 1.034 51 L CA -1.171 53.674 54.840 0.009 0.000 0.806 51 L CB 1.112 43.175 42.059 0.006 0.000 1.244 51 L HN 0.461 nan 8.230 nan 0.000 0.447 52 V N 0.175 120.115 119.914 0.044 0.000 2.568 52 V HA -0.226 3.895 4.120 0.001 0.000 0.253 52 V C 2.430 178.561 176.094 0.062 0.000 1.072 52 V CA 1.651 63.989 62.300 0.063 0.000 1.084 52 V CB -1.090 30.761 31.823 0.046 0.000 0.676 52 V HN 0.948 nan 8.190 nan 0.000 0.469 53 Q N -0.197 119.630 119.800 0.044 0.000 2.217 53 Q HA -0.227 4.113 4.340 0.001 0.000 0.209 53 Q C 1.106 177.138 176.000 0.053 0.000 0.988 53 Q CA 1.296 57.123 55.803 0.039 0.000 0.878 53 Q CB -0.191 28.562 28.738 0.025 0.000 0.909 53 Q HN 0.548 nan 8.270 nan 0.000 0.424 54 D N 0.258 120.702 120.400 0.074 0.000 2.489 54 D HA -0.027 4.613 4.640 0.001 0.000 0.237 54 D C 0.880 177.263 176.300 0.137 0.000 1.212 54 D CA -0.053 54.010 54.000 0.105 0.000 1.058 54 D CB 0.772 41.645 40.800 0.122 0.000 1.098 54 D HN 0.091 nan 8.370 nan 0.000 0.509 55 V N 1.614 121.579 119.914 0.085 0.000 3.306 55 V HA -0.056 4.065 4.120 0.001 0.000 0.264 55 V C 1.909 178.036 176.094 0.055 0.000 1.149 55 V CA 0.395 62.732 62.300 0.061 0.000 1.143 55 V CB -0.039 31.806 31.823 0.037 0.000 0.767 55 V HN 0.252 nan 8.190 nan 0.000 0.476 56 V N 0.125 120.085 119.914 0.077 0.000 2.453 56 V HA -0.115 4.005 4.120 0.001 0.000 0.247 56 V C 2.209 178.361 176.094 0.097 0.000 1.048 56 V CA 2.498 64.839 62.300 0.068 0.000 1.049 56 V CB -0.514 31.348 31.823 0.066 0.000 0.672 56 V HN 0.672 nan 8.190 nan 0.000 0.457 57 F N 1.420 121.368 119.950 -0.002 0.000 2.060 57 F HA -0.157 4.371 4.527 0.001 0.000 0.295 57 F C 2.445 178.251 175.800 0.010 0.000 1.120 57 F CA 2.389 60.386 58.000 -0.004 0.000 1.205 57 F CB -1.006 37.991 39.000 -0.006 0.000 0.986 57 F HN 0.130 nan 8.300 nan 0.000 0.470 58 T N 0.270 114.640 114.554 -0.307 0.000 2.607 58 T HA -0.286 4.065 4.350 0.001 0.000 0.267 58 T C 1.511 176.068 174.700 -0.238 0.000 1.049 58 T CA 1.867 63.742 62.100 -0.375 0.000 1.162 58 T CB -0.741 68.065 68.868 -0.102 0.000 0.863 58 T HN 0.377 nan 8.240 nan 0.000 0.424 59 D N 0.854 121.191 120.400 -0.106 0.000 2.177 59 D HA -0.194 4.447 4.640 0.001 0.000 0.189 59 D C 2.173 178.445 176.300 -0.047 0.000 1.002 59 D CA 1.977 55.948 54.000 -0.048 0.000 0.845 59 D CB -0.335 40.455 40.800 -0.017 0.000 0.960 59 D HN 0.580 nan 8.370 nan 0.000 0.447 60 E N -1.316 118.837 120.200 -0.077 0.000 2.051 60 E HA -0.242 4.109 4.350 0.001 0.000 0.192 60 E C 2.073 178.640 176.600 -0.055 0.000 0.991 60 E CA 1.108 57.471 56.400 -0.061 0.000 0.799 60 E CB -0.214 29.446 29.700 -0.067 0.000 0.748 60 E HN 0.204 nan 8.360 nan 0.000 0.449 61 M N 1.251 120.712 119.600 -0.233 0.000 2.065 61 M HA -0.151 4.329 4.480 0.001 0.000 0.259 61 M C 2.155 178.440 176.300 -0.025 0.000 1.071 61 M CA 2.158 57.326 55.300 -0.220 0.000 1.109 61 M CB -1.013 31.159 32.600 -0.713 0.000 1.313 61 M HN 0.201 nan 8.290 nan 0.000 0.408 62 A N -0.696 122.065 122.820 -0.100 0.000 1.884 62 A HA -0.306 4.015 4.320 0.001 0.000 0.219 62 A C 2.365 179.956 177.584 0.012 0.000 1.197 62 A CA 2.409 54.421 52.037 -0.042 0.000 0.637 62 A CB -1.587 17.381 19.000 -0.054 0.000 0.827 62 A HN 0.778 nan 8.150 nan 0.000 0.450 63 H N -1.543 117.509 119.070 -0.030 0.000 2.319 63 H HA -0.191 4.366 4.556 0.001 0.000 0.299 63 H C 1.942 177.269 175.328 -0.002 0.000 1.092 63 H CA 2.194 58.230 56.048 -0.021 0.000 1.302 63 H CB -0.646 29.106 29.762 -0.015 0.000 1.373 63 H HN 0.499 nan 8.280 nan 0.000 0.497 64 F N 2.197 122.212 119.950 0.108 0.000 2.192 64 F HA -0.210 4.317 4.527 0.001 0.000 0.301 64 F C 1.611 177.403 175.800 -0.014 0.000 1.079 64 F CA 1.799 59.822 58.000 0.040 0.000 1.303 64 F CB -0.306 38.686 39.000 -0.013 0.000 1.024 64 F HN 0.108 nan 8.300 nan 0.000 0.494 65 D N 0.134 120.465 120.400 -0.115 0.000 2.371 65 D HA -0.032 4.609 4.640 0.001 0.000 0.221 65 D C 1.092 177.257 176.300 -0.224 0.000 0.986 65 D CA 0.802 54.673 54.000 -0.214 0.000 0.899 65 D CB -0.157 40.597 40.800 -0.077 0.000 0.902 65 D HN 0.381 nan 8.370 nan 0.000 0.530 66 R N -0.074 120.290 120.500 -0.227 0.000 2.727 66 R HA 0.237 4.577 4.340 0.001 0.000 0.410 66 R C 0.874 177.027 176.300 -0.244 0.000 1.101 66 R CA -0.081 55.881 56.100 -0.229 0.000 1.045 66 R CB 0.630 30.780 30.300 -0.250 0.000 1.380 66 R HN 0.028 nan 8.270 nan 0.000 0.587 67 E N 0.432 120.489 120.200 -0.239 0.000 2.170 67 E HA 0.038 4.389 4.350 0.001 0.000 0.191 67 E C 0.341 176.837 176.600 -0.173 0.000 0.981 67 E CA 0.604 56.871 56.400 -0.222 0.000 0.830 67 E CB 0.462 30.026 29.700 -0.226 0.000 0.775 67 E HN 0.087 nan 8.360 nan 0.000 0.470 68 R N 0.974 121.405 120.500 -0.116 0.000 2.531 68 R HA 0.412 4.753 4.340 0.001 0.000 0.273 68 R C 0.399 176.721 176.300 0.036 0.000 1.070 68 R CA -0.234 55.861 56.100 -0.009 0.000 1.112 68 R CB 0.619 30.896 30.300 -0.038 0.000 1.049 68 R HN 0.137 nan 8.270 nan 0.000 0.508 69 I N -1.992 118.638 120.570 0.100 0.000 2.994 69 I HA 0.516 4.687 4.170 0.001 0.000 0.306 69 I C -2.484 173.657 176.117 0.041 0.000 1.195 69 I CA -2.874 58.464 61.300 0.063 0.000 1.001 69 I CB 2.066 40.131 38.000 0.109 0.000 1.244 69 I HN 0.254 nan 8.210 nan 0.000 0.437 70 P HA 0.115 nan 4.420 nan 0.000 0.264 70 P C -0.877 176.451 177.300 0.046 0.000 1.193 70 P CA 0.013 63.127 63.100 0.024 0.000 0.763 70 P CB 0.393 32.101 31.700 0.013 0.000 0.810 71 E N 2.783 123.021 120.200 0.062 0.000 2.374 71 E HA 0.186 4.536 4.350 0.001 0.000 0.260 71 E C -0.519 176.124 176.600 0.072 0.000 1.101 71 E CA -0.894 55.548 56.400 0.069 0.000 0.907 71 E CB 0.630 30.375 29.700 0.075 0.000 1.014 71 E HN 0.208 nan 8.360 nan 0.000 0.427 72 R N 1.116 121.662 120.500 0.077 0.000 2.504 72 R HA -0.069 4.271 4.340 0.001 0.000 0.291 72 R C 1.120 177.468 176.300 0.080 0.000 0.974 72 R CA 0.447 56.596 56.100 0.082 0.000 1.077 72 R CB 0.558 30.925 30.300 0.111 0.000 0.926 72 R HN 0.605 nan 8.270 nan 0.000 0.407 73 V N 4.503 124.452 119.914 0.059 0.000 2.546 73 V HA -0.134 3.986 4.120 0.001 0.000 0.254 73 V C 0.484 176.627 176.094 0.081 0.000 1.076 73 V CA 1.916 64.249 62.300 0.055 0.000 1.087 73 V CB 0.058 31.898 31.823 0.028 0.000 0.674 73 V HN 0.483 nan 8.190 nan 0.000 0.470 74 V N -3.591 116.403 119.914 0.133 0.000 3.114 74 V HA 0.555 4.676 4.120 0.001 0.000 0.308 74 V C 0.039 176.320 176.094 0.311 0.000 1.168 74 V CA -0.737 61.688 62.300 0.209 0.000 1.015 74 V CB 1.397 33.442 31.823 0.370 0.000 1.050 74 V HN 0.443 nan 8.190 nan 0.000 0.433 75 H N 0.226 119.362 119.070 0.110 0.000 2.756 75 H HA -0.220 4.336 4.556 0.001 0.000 0.315 75 H C 1.362 176.747 175.328 0.095 0.000 1.210 75 H CA 0.654 56.771 56.048 0.115 0.000 1.150 75 H CB -0.889 28.949 29.762 0.126 0.000 1.463 75 H HN 1.140 nan 8.280 nan 0.000 0.427 76 A N 0.755 123.664 122.820 0.150 0.000 1.840 76 A HA -0.063 4.258 4.320 0.001 0.000 0.214 76 A C 1.499 179.165 177.584 0.138 0.000 1.198 76 A CA 0.824 52.937 52.037 0.127 0.000 0.608 76 A CB 0.184 19.237 19.000 0.089 0.000 0.839 76 A HN 0.139 nan 8.150 nan 0.000 0.443 77 K N 1.144 121.617 120.400 0.122 0.000 2.349 77 K HA 0.440 4.760 4.320 0.001 0.000 0.289 77 K C -0.138 176.564 176.600 0.170 0.000 1.064 77 K CA 0.668 57.037 56.287 0.137 0.000 0.947 77 K CB 0.250 32.813 32.500 0.106 0.000 1.007 77 K HN 0.485 nan 8.250 nan 0.000 0.478 78 G N 0.858 109.779 108.800 0.202 0.000 2.663 78 G HA2 0.720 4.680 3.960 0.001 0.000 0.299 78 G HA3 0.720 4.680 3.960 0.001 0.000 0.299 78 G C -1.840 173.201 174.900 0.234 0.000 1.372 78 G CA -0.451 44.761 45.100 0.186 0.000 0.781 78 G HN 0.608 nan 8.290 nan 0.000 0.491 79 A N -1.508 121.389 122.820 0.127 0.000 2.498 79 A HA 0.988 5.308 4.320 0.001 0.000 0.298 79 A C -0.035 177.545 177.584 -0.007 0.000 1.075 79 A CA 0.018 52.166 52.037 0.185 0.000 0.714 79 A CB 1.822 20.948 19.000 0.211 0.000 1.299 79 A HN 2.021 nan 8.150 nan 0.000 0.407 80 G N -1.031 107.767 108.800 -0.003 0.000 2.630 80 G HA2 0.946 4.907 3.960 0.001 0.000 0.296 80 G HA3 0.946 4.907 3.960 0.001 0.000 0.296 80 G C -0.610 174.144 174.900 -0.243 0.000 1.285 80 G CA -0.104 44.854 45.100 -0.236 0.000 0.958 80 G HN 2.122 nan 8.290 nan 0.000 0.479 81 A N -0.739 121.743 122.820 -0.563 0.000 2.567 81 A HA 0.793 5.113 4.320 0.001 0.000 0.291 81 A C -1.970 175.100 177.584 -0.856 0.000 1.048 81 A CA -0.737 51.013 52.037 -0.477 0.000 0.661 81 A CB 0.713 19.645 19.000 -0.114 0.000 1.288 81 A HN 0.811 nan 8.150 nan 0.000 0.424 82 F N -0.543 119.410 119.950 0.005 0.000 2.611 82 F HA 0.870 5.397 4.527 0.001 0.000 0.324 82 F C 0.980 176.788 175.800 0.012 0.000 1.061 82 F CA 0.409 58.410 58.000 0.003 0.000 0.954 82 F CB 2.535 41.546 39.000 0.019 0.000 1.301 82 F HN 1.164 nan 8.300 nan 0.000 0.482 83 G N 0.063 108.988 108.800 0.207 0.000 2.818 83 G HA2 0.493 4.453 3.960 0.001 0.000 0.109 83 G HA3 0.493 4.453 3.960 0.001 0.000 0.109 83 G C -1.935 173.108 174.900 0.239 0.000 1.206 83 G CA -0.145 45.049 45.100 0.156 0.000 1.243 83 G HN 0.874 nan 8.290 nan 0.000 0.609 84 Y N -1.868 118.455 120.300 0.039 0.000 2.713 84 Y HA 0.779 5.330 4.550 0.001 0.000 0.335 84 Y C -1.951 174.011 175.900 0.102 0.000 1.222 84 Y CA -1.950 56.183 58.100 0.055 0.000 1.061 84 Y CB 1.452 39.933 38.460 0.035 0.000 1.314 84 Y HN 0.848 nan 8.280 nan 0.000 0.453 85 F N 1.885 121.871 119.950 0.060 0.000 2.507 85 F HA 0.649 5.177 4.527 0.001 0.000 0.325 85 F C -0.856 175.059 175.800 0.190 0.000 1.116 85 F CA -0.621 57.391 58.000 0.021 0.000 0.930 85 F CB 1.869 40.945 39.000 0.128 0.000 1.146 85 F HN 0.772 nan 8.300 nan 0.000 0.447 86 E N 4.887 124.630 120.200 -0.762 0.000 2.199 86 E HA 0.535 4.885 4.350 0.001 0.000 0.269 86 E C -1.659 174.429 176.600 -0.854 0.000 0.899 86 E CA -0.959 55.114 56.400 -0.544 0.000 0.772 86 E CB 2.098 31.763 29.700 -0.058 0.000 1.155 86 E HN 0.573 nan 8.360 nan 0.000 0.408 87 V N 3.952 123.586 119.914 -0.466 0.000 2.461 87 V HA 0.106 4.226 4.120 0.001 0.000 0.275 87 V C 1.180 177.248 176.094 -0.043 0.000 1.047 87 V CA 0.449 62.634 62.300 -0.193 0.000 0.955 87 V CB 1.052 32.868 31.823 -0.011 0.000 0.988 87 V HN 0.974 nan 8.190 nan 0.000 0.471 88 T N 0.789 115.389 114.554 0.076 0.000 2.978 88 T HA 0.212 4.562 4.350 0.001 0.000 0.248 88 T C 0.482 175.322 174.700 0.232 0.000 1.018 88 T CA 0.207 62.411 62.100 0.173 0.000 1.026 88 T CB 0.137 69.163 68.868 0.263 0.000 1.032 88 T HN 0.593 nan 8.240 nan 0.000 0.485 89 H N 0.970 120.077 119.070 0.061 0.000 2.679 89 H HA 0.606 5.162 4.556 0.001 0.000 0.367 89 H C -1.168 174.215 175.328 0.092 0.000 1.162 89 H CA -1.366 54.729 56.048 0.079 0.000 1.181 89 H CB 1.381 31.198 29.762 0.092 0.000 1.693 89 H HN 0.143 nan 8.280 nan 0.000 0.538 90 D N 2.500 123.007 120.400 0.178 0.000 2.316 90 D HA 0.112 4.753 4.640 0.001 0.000 0.245 90 D C 0.377 176.761 176.300 0.140 0.000 1.171 90 D CA -0.208 53.874 54.000 0.137 0.000 0.856 90 D CB 0.613 41.466 40.800 0.087 0.000 1.090 90 D HN 0.703 nan 8.370 nan 0.000 0.476 91 I N 1.254 121.901 120.570 0.128 0.000 3.817 91 I HA 0.126 4.296 4.170 0.001 0.000 0.325 91 I C 1.563 177.730 176.117 0.083 0.000 1.550 91 I CA -0.516 60.866 61.300 0.137 0.000 1.100 91 I CB 0.385 38.469 38.000 0.141 0.000 1.216 91 I HN 0.170 nan 8.210 nan 0.000 0.481 92 T N -0.730 113.862 114.554 0.062 0.000 2.881 92 T HA -0.210 4.140 4.350 0.001 0.000 0.270 92 T C 1.737 176.425 174.700 -0.021 0.000 1.068 92 T CA 1.682 63.817 62.100 0.057 0.000 1.131 92 T CB -0.377 68.528 68.868 0.063 0.000 0.871 92 T HN 0.685 nan 8.240 nan 0.000 0.479 93 K N -0.472 119.845 120.400 -0.138 0.000 2.519 93 K HA -0.112 4.208 4.320 0.001 0.000 0.196 93 K C 0.972 177.346 176.600 -0.376 0.000 1.041 93 K CA 0.890 57.007 56.287 -0.284 0.000 0.954 93 K CB -0.274 31.977 32.500 -0.416 0.000 0.774 93 K HN 0.455 nan 8.250 nan 0.000 0.480 94 Y N 0.329 120.624 120.300 -0.009 0.000 2.594 94 Y HA 0.199 4.749 4.550 0.001 0.000 0.283 94 Y C 1.133 177.019 175.900 -0.024 0.000 1.140 94 Y CA 0.015 58.099 58.100 -0.026 0.000 1.261 94 Y CB 0.619 39.061 38.460 -0.030 0.000 1.358 94 Y HN 0.114 nan 8.280 nan 0.000 0.513 95 S N 0.418 116.211 115.700 0.155 0.000 2.548 95 S HA 0.334 4.805 4.470 0.001 0.000 0.286 95 S C 0.299 174.984 174.600 0.142 0.000 1.098 95 S CA -0.754 57.527 58.200 0.135 0.000 0.930 95 S CB 1.570 64.882 63.200 0.186 0.000 1.070 95 S HN 0.344 nan 8.310 nan 0.000 0.480 96 K N 2.320 122.774 120.400 0.090 0.000 2.356 96 K HA 0.364 4.684 4.320 0.001 0.000 0.195 96 K C 0.779 177.403 176.600 0.039 0.000 1.037 96 K CA 0.381 56.705 56.287 0.062 0.000 1.014 96 K CB -0.348 32.166 32.500 0.023 0.000 0.815 96 K HN 0.696 nan 8.250 nan 0.000 0.507 97 A N 2.603 125.430 122.820 0.012 0.000 2.608 97 A HA -0.126 4.195 4.320 0.001 0.000 0.246 97 A C 0.850 178.313 177.584 -0.201 0.000 0.998 97 A CA 0.432 52.361 52.037 -0.179 0.000 0.796 97 A CB -0.021 18.732 19.000 -0.412 0.000 0.895 97 A HN 0.434 nan 8.150 nan 0.000 0.508 98 K N 2.134 122.415 120.400 -0.199 0.000 2.218 98 K HA -0.124 4.197 4.320 0.001 0.000 0.205 98 K C 1.671 178.154 176.600 -0.196 0.000 1.046 98 K CA 1.538 57.742 56.287 -0.139 0.000 0.933 98 K CB -0.202 32.232 32.500 -0.110 0.000 0.728 98 K HN 0.608 nan 8.250 nan 0.000 0.454 99 V N 0.047 119.712 119.914 -0.414 0.000 2.594 99 V HA -0.170 3.951 4.120 0.001 0.000 0.253 99 V C 0.825 176.709 176.094 -0.350 0.000 1.069 99 V CA 1.547 63.568 62.300 -0.465 0.000 1.082 99 V CB -0.274 31.064 31.823 -0.808 0.000 0.680 99 V HN 0.241 nan 8.190 nan 0.000 0.469 100 F N -0.276 119.660 119.950 -0.024 0.000 2.695 100 F HA 0.302 4.830 4.527 0.001 0.000 0.303 100 F C 1.811 177.618 175.800 0.012 0.000 1.091 100 F CA -0.450 57.570 58.000 0.034 0.000 1.300 100 F CB -0.653 38.368 39.000 0.035 0.000 1.071 100 F HN 0.168 nan 8.300 nan 0.000 0.578 101 E N 0.946 121.202 120.200 0.094 0.000 2.242 101 E HA -0.290 4.061 4.350 0.001 0.000 0.247 101 E C 0.046 176.740 176.600 0.158 0.000 1.056 101 E CA 2.485 58.948 56.400 0.105 0.000 0.999 101 E CB -0.300 29.463 29.700 0.105 0.000 0.891 101 E HN 0.650 nan 8.360 nan 0.000 0.512 102 H N -2.913 116.210 119.070 0.089 0.000 2.946 102 H HA 0.506 5.062 4.556 0.001 0.000 0.365 102 H C -0.542 174.831 175.328 0.074 0.000 1.197 102 H CA -1.021 55.070 56.048 0.072 0.000 1.131 102 H CB 0.592 30.379 29.762 0.042 0.000 1.849 102 H HN -0.019 nan 8.280 nan 0.000 0.555 103 I N 1.197 121.850 120.570 0.139 0.000 2.813 103 I HA 0.170 4.341 4.170 0.001 0.000 0.287 103 I C 1.492 177.660 176.117 0.085 0.000 1.196 103 I CA 1.768 63.114 61.300 0.076 0.000 1.421 103 I CB 0.471 38.517 38.000 0.076 0.000 1.365 103 I HN 1.117 nan 8.210 nan 0.000 0.591 104 G N 3.785 112.593 108.800 0.013 0.000 2.205 104 G HA2 -0.281 3.680 3.960 0.001 0.000 0.261 104 G HA3 -0.281 3.680 3.960 0.001 0.000 0.261 104 G C 0.547 175.428 174.900 -0.031 0.000 0.980 104 G CA -0.234 44.879 45.100 0.021 0.000 0.632 104 G HN 0.571 nan 8.290 nan 0.000 0.533 105 K N 1.335 121.624 120.400 -0.186 0.000 2.378 105 K HA 0.275 4.595 4.320 0.001 0.000 0.288 105 K C 0.145 176.688 176.600 -0.094 0.000 1.057 105 K CA 0.123 56.260 56.287 -0.249 0.000 0.971 105 K CB 0.159 32.326 32.500 -0.554 0.000 0.975 105 K HN 0.296 nan 8.250 nan 0.000 0.475 106 K N 2.408 122.796 120.400 -0.021 0.000 2.159 106 K HA 0.266 4.586 4.320 0.001 0.000 0.266 106 K C -0.777 175.895 176.600 0.120 0.000 0.975 106 K CA -0.479 55.844 56.287 0.059 0.000 0.865 106 K CB 1.699 34.179 32.500 -0.033 0.000 1.087 106 K HN 0.453 nan 8.250 nan 0.000 0.446 107 T N 3.927 118.628 114.554 0.246 0.000 2.881 107 T HA 0.288 4.639 4.350 0.001 0.000 0.291 107 T C -2.646 172.219 174.700 0.275 0.000 0.990 107 T CA -1.827 60.421 62.100 0.247 0.000 0.976 107 T CB 1.526 70.581 68.868 0.313 0.000 0.970 107 T HN 0.369 nan 8.240 nan 0.000 0.438 108 P HA 0.256 nan 4.420 nan 0.000 0.265 108 P C -0.621 176.857 177.300 0.297 0.000 1.193 108 P CA -0.193 63.052 63.100 0.242 0.000 0.765 108 P CB 0.332 32.129 31.700 0.161 0.000 0.823 109 I N -0.839 119.851 120.570 0.198 0.000 3.174 109 I HA 0.908 5.078 4.170 0.001 0.000 0.313 109 I C -1.268 174.934 176.117 0.143 0.000 1.155 109 I CA -1.548 59.731 61.300 -0.035 0.000 0.977 109 I CB 2.313 40.018 38.000 -0.490 0.000 1.248 109 I HN 0.308 nan 8.210 nan 0.000 0.453 110 A N 2.498 125.303 122.820 -0.025 0.000 2.414 110 A HA 0.915 5.235 4.320 0.001 0.000 0.306 110 A C -1.241 176.216 177.584 -0.212 0.000 1.054 110 A CA -0.671 51.373 52.037 0.011 0.000 0.724 110 A CB 1.827 20.972 19.000 0.242 0.000 1.267 110 A HN 0.675 nan 8.150 nan 0.000 0.418 111 V N 1.457 121.120 119.914 -0.418 0.000 2.841 111 V HA 0.692 4.812 4.120 0.001 0.000 0.310 111 V C -0.272 175.384 176.094 -0.731 0.000 1.090 111 V CA -0.671 61.274 62.300 -0.593 0.000 0.930 111 V CB 2.111 33.492 31.823 -0.738 0.000 1.014 111 V HN 0.932 nan 8.190 nan 0.000 0.425 112 R N 2.520 122.513 120.500 -0.846 0.000 2.502 112 R HA 0.589 4.930 4.340 0.001 0.000 0.298 112 R C -1.750 174.075 176.300 -0.791 0.000 1.018 112 R CA -0.376 55.310 56.100 -0.690 0.000 0.899 112 R CB 1.292 31.427 30.300 -0.275 0.000 1.181 112 R HN 0.570 nan 8.270 nan 0.000 0.444 113 F N 1.283 120.957 119.950 -0.459 0.000 2.380 113 F HA 0.580 5.108 4.527 0.001 0.000 0.319 113 F C 0.847 176.508 175.800 -0.231 0.000 1.113 113 F CA -0.032 57.674 58.000 -0.491 0.000 1.056 113 F CB 1.694 40.071 39.000 -1.038 0.000 1.289 113 F HN 0.607 nan 8.300 nan 0.000 0.515 114 S N -1.851 113.961 115.700 0.185 0.000 2.663 114 S HA 0.537 5.008 4.470 0.001 0.000 0.264 114 S C -0.765 173.980 174.600 0.242 0.000 1.112 114 S CA -0.724 57.615 58.200 0.231 0.000 0.823 114 S CB 0.884 64.222 63.200 0.230 0.000 1.111 114 S HN 0.730 nan 8.310 nan 0.000 0.476 115 T N -1.337 113.306 114.554 0.148 0.000 2.906 115 T HA 0.809 5.160 4.350 0.001 0.000 0.283 115 T C 0.797 175.398 174.700 -0.166 0.000 1.098 115 T CA 0.057 62.188 62.100 0.052 0.000 0.960 115 T CB 0.228 69.128 68.868 0.053 0.000 1.776 115 T HN 0.812 nan 8.240 nan 0.000 0.594 116 V N -0.371 119.433 119.914 -0.183 0.000 3.668 116 V HA 0.402 4.522 4.120 0.001 0.000 0.199 116 V C 2.706 178.711 176.094 -0.149 0.000 1.241 116 V CA 0.492 62.598 62.300 -0.324 0.000 1.308 116 V CB -0.954 30.749 31.823 -0.201 0.000 1.411 116 V HN 0.952 nan 8.190 nan 0.000 0.535 117 A N 0.763 123.506 122.820 -0.128 0.000 2.016 117 A HA 0.257 4.578 4.320 0.001 0.000 0.217 117 A C 1.601 179.131 177.584 -0.091 0.000 1.162 117 A CA 1.045 53.001 52.037 -0.136 0.000 0.662 117 A CB -1.066 17.816 19.000 -0.196 0.000 0.812 117 A HN 0.665 nan 8.150 nan 0.000 0.450 118 G N 1.404 110.166 108.800 -0.063 0.000 2.321 118 G HA2 0.335 4.295 3.960 0.001 0.000 0.237 118 G HA3 0.335 4.295 3.960 0.001 0.000 0.237 118 G C 0.108 175.003 174.900 -0.008 0.000 1.282 118 G CA -0.230 44.851 45.100 -0.032 0.000 0.886 118 G HN 0.542 nan 8.290 nan 0.000 0.528 119 E N 2.040 122.237 120.200 -0.006 0.000 2.385 119 E HA 0.131 4.481 4.350 0.001 0.000 0.254 119 E C 1.358 177.981 176.600 0.039 0.000 1.228 119 E CA -0.527 55.884 56.400 0.018 0.000 0.956 119 E CB 0.189 29.898 29.700 0.016 0.000 1.116 119 E HN 0.294 nan 8.360 nan 0.000 0.507 120 S N -0.010 115.721 115.700 0.053 0.000 2.402 120 S HA -0.128 4.343 4.470 0.001 0.000 0.233 120 S C 1.525 176.155 174.600 0.050 0.000 1.030 120 S CA 1.547 59.786 58.200 0.065 0.000 1.003 120 S CB -0.364 62.880 63.200 0.073 0.000 0.813 120 S HN 0.716 nan 8.310 nan 0.000 0.477 121 G N 0.866 109.688 108.800 0.037 0.000 3.088 121 G HA2 0.203 4.164 3.960 0.001 0.000 0.217 121 G HA3 0.203 4.164 3.960 0.001 0.000 0.217 121 G C 0.452 175.366 174.900 0.022 0.000 1.159 121 G CA 0.220 45.336 45.100 0.026 0.000 0.760 121 G HN 0.560 nan 8.290 nan 0.000 0.550 122 S N 0.073 115.788 115.700 0.024 0.000 2.587 122 S HA 0.584 5.055 4.470 0.001 0.000 0.260 122 S C 0.487 175.103 174.600 0.027 0.000 1.353 122 S CA 0.062 58.272 58.200 0.017 0.000 0.995 122 S CB 1.322 64.528 63.200 0.010 0.000 0.912 122 S HN 0.665 nan 8.310 nan 0.000 0.568 123 A N 0.410 123.244 122.820 0.023 0.000 2.304 123 A HA 0.477 4.797 4.320 0.001 0.000 0.301 123 A C 0.632 178.247 177.584 0.052 0.000 1.132 123 A CA -0.680 51.377 52.037 0.034 0.000 0.819 123 A CB 0.181 19.192 19.000 0.019 0.000 1.094 123 A HN 0.858 nan 8.150 nan 0.000 0.492 124 D N 0.510 120.957 120.400 0.078 0.000 2.091 124 D HA -0.055 4.586 4.640 0.001 0.000 0.199 124 D C 1.350 177.700 176.300 0.084 0.000 0.980 124 D CA 2.231 56.292 54.000 0.101 0.000 0.831 124 D CB -0.373 40.505 40.800 0.128 0.000 0.987 124 D HN 0.678 nan 8.370 nan 0.000 0.460 125 T N 0.305 114.905 114.554 0.077 0.000 3.842 125 T HA 0.381 4.732 4.350 0.001 0.000 0.267 125 T C -0.039 174.670 174.700 0.015 0.000 1.173 125 T CA -0.466 61.660 62.100 0.043 0.000 1.142 125 T CB -0.730 68.128 68.868 -0.016 0.000 1.191 125 T HN -0.203 nan 8.240 nan 0.000 0.895 126 V N 1.780 121.707 119.914 0.023 0.000 3.049 126 V HA 0.547 4.667 4.120 0.001 0.000 0.309 126 V C 0.144 176.242 176.094 0.007 0.000 1.148 126 V CA -1.726 60.575 62.300 0.003 0.000 0.990 126 V CB 2.061 33.879 31.823 -0.008 0.000 1.039 126 V HN 0.807 nan 8.190 nan 0.000 0.430 127 R N 1.765 122.254 120.500 -0.018 0.000 2.421 127 R HA 0.444 4.784 4.340 0.001 0.000 0.305 127 R C -1.042 175.243 176.300 -0.024 0.000 1.039 127 R CA 0.764 56.845 56.100 -0.031 0.000 1.003 127 R CB 0.012 30.255 30.300 -0.096 0.000 0.959 127 R HN 0.882 nan 8.270 nan 0.000 0.427 128 D N 3.759 124.179 120.400 0.032 0.000 2.842 128 D HA 0.209 4.850 4.640 0.001 0.000 0.248 128 D C -2.849 173.534 176.300 0.139 0.000 1.140 128 D CA -0.977 53.065 54.000 0.070 0.000 0.728 128 D CB 1.560 42.379 40.800 0.032 0.000 1.595 128 D HN 0.288 nan 8.370 nan 0.000 0.450 129 P HA 0.375 nan 4.420 nan 0.000 0.270 129 P C -0.745 176.692 177.300 0.229 0.000 1.227 129 P CA -0.323 62.924 63.100 0.244 0.000 0.788 129 P CB 0.535 32.431 31.700 0.327 0.000 0.926 130 R N -0.105 120.564 120.500 0.281 0.000 2.711 130 R HA 0.687 5.027 4.340 0.001 0.000 0.284 130 R C -0.004 176.527 176.300 0.385 0.000 0.968 130 R CA -0.508 55.778 56.100 0.309 0.000 0.924 130 R CB 1.131 31.624 30.300 0.321 0.000 1.162 130 R HN 0.618 nan 8.270 nan 0.000 0.465 131 G N 1.555 110.598 108.800 0.404 0.000 2.332 131 G HA2 0.456 4.416 3.960 0.001 0.000 0.310 131 G HA3 0.456 4.416 3.960 0.001 0.000 0.310 131 G C -1.394 173.668 174.900 0.270 0.000 1.123 131 G CA -0.019 45.319 45.100 0.396 0.000 0.873 131 G HN 0.384 nan 8.290 nan 0.000 0.460 132 F N 2.897 122.865 119.950 0.029 0.000 2.809 132 F HA 0.621 5.148 4.527 0.001 0.000 0.369 132 F C 0.169 175.782 175.800 -0.311 0.000 1.225 132 F CA -1.687 56.258 58.000 -0.091 0.000 1.201 132 F CB 0.889 39.976 39.000 0.146 0.000 1.527 132 F HN 0.648 nan 8.300 nan 0.000 0.565 133 A N 3.389 126.014 122.820 -0.325 0.000 2.306 133 A HA 0.832 5.152 4.320 0.001 0.000 0.314 133 A C -1.234 175.892 177.584 -0.764 0.000 1.164 133 A CA -0.499 51.093 52.037 -0.741 0.000 0.822 133 A CB 1.065 19.146 19.000 -1.532 0.000 1.130 133 A HN 0.349 nan 8.150 nan 0.000 0.496 134 V N 2.211 121.767 119.914 -0.598 0.000 2.531 134 V HA 0.449 4.570 4.120 0.001 0.000 0.301 134 V C -0.121 175.761 176.094 -0.354 0.000 1.034 134 V CA -0.768 61.222 62.300 -0.518 0.000 0.865 134 V CB 1.597 33.008 31.823 -0.687 0.000 0.995 134 V HN 0.920 nan 8.190 nan 0.000 0.424 135 K N 3.947 124.197 120.400 -0.251 0.000 2.293 135 K HA 0.604 4.924 4.320 0.001 0.000 0.267 135 K C -1.672 174.568 176.600 -0.600 0.000 1.010 135 K CA -0.487 55.614 56.287 -0.311 0.000 0.875 135 K CB 0.854 33.129 32.500 -0.376 0.000 1.106 135 K HN 0.492 nan 8.250 nan 0.000 0.450 136 F N 3.977 123.659 119.950 -0.446 0.000 2.404 136 F HA 0.258 4.785 4.527 0.001 0.000 0.354 136 F C -0.356 175.268 175.800 -0.293 0.000 1.122 136 F CA -0.604 57.217 58.000 -0.299 0.000 1.080 136 F CB 0.762 39.638 39.000 -0.207 0.000 1.131 136 F HN 0.432 nan 8.300 nan 0.000 0.471 137 Y N 1.668 121.952 120.300 -0.027 0.000 2.636 137 Y HA 0.218 4.769 4.550 0.001 0.000 0.334 137 Y C 1.077 176.888 175.900 -0.149 0.000 1.286 137 Y CA -0.853 57.137 58.100 -0.184 0.000 1.688 137 Y CB -0.446 37.749 38.460 -0.442 0.000 1.662 137 Y HN 0.549 nan 8.280 nan 0.000 0.465 138 T N -2.985 111.584 114.554 0.026 0.000 2.847 138 T HA 0.181 4.531 4.350 0.001 0.000 0.279 138 T C 1.106 175.771 174.700 -0.057 0.000 0.984 138 T CA -0.594 61.496 62.100 -0.018 0.000 0.988 138 T CB 1.194 70.024 68.868 -0.064 0.000 1.040 138 T HN 0.465 nan 8.240 nan 0.000 0.528 139 E N 0.295 120.459 120.200 -0.059 0.000 2.077 139 E HA -0.040 4.311 4.350 0.001 0.000 0.193 139 E C 0.900 177.461 176.600 -0.065 0.000 0.989 139 E CA 1.229 57.595 56.400 -0.057 0.000 0.800 139 E CB -0.142 29.533 29.700 -0.042 0.000 0.746 139 E HN 0.654 nan 8.360 nan 0.000 0.452 140 D N 0.176 120.528 120.400 -0.080 0.000 2.663 140 D HA 0.279 4.920 4.640 0.001 0.000 0.243 140 D C 0.100 176.351 176.300 -0.083 0.000 1.218 140 D CA 0.741 54.691 54.000 -0.084 0.000 0.846 140 D CB -0.017 40.720 40.800 -0.104 0.000 1.014 140 D HN 0.241 nan 8.370 nan 0.000 0.476 141 G N 0.352 109.109 108.800 -0.071 0.000 2.661 141 G HA2 -0.213 3.747 3.960 0.001 0.000 0.685 141 G HA3 -0.213 3.747 3.960 0.001 0.000 0.685 141 G C -0.466 174.402 174.900 -0.053 0.000 1.298 141 G CA -1.125 43.938 45.100 -0.062 0.000 0.855 141 G HN 0.162 nan 8.290 nan 0.000 0.560 142 N N -0.718 117.951 118.700 -0.052 0.000 2.530 142 N HA 0.560 5.301 4.740 0.001 0.000 0.277 142 N C -0.695 174.843 175.510 0.047 0.000 1.168 142 N CA -0.011 53.002 53.050 -0.061 0.000 0.979 142 N CB 0.992 39.394 38.487 -0.142 0.000 1.141 142 N HN 0.694 nan 8.380 nan 0.000 0.459 143 W N 2.490 123.693 121.300 -0.161 0.000 2.499 143 W HA 0.358 5.018 4.660 0.001 0.000 0.320 143 W C -1.517 174.959 176.519 -0.071 0.000 1.010 143 W CA -0.936 56.308 57.345 -0.169 0.000 1.267 143 W CB 0.560 29.826 29.460 -0.323 0.000 1.316 143 W HN 0.356 nan 8.180 nan 0.000 0.431 144 D N 5.770 126.107 120.400 -0.104 0.000 2.329 144 D HA 0.211 4.851 4.640 0.001 0.000 0.232 144 D C -0.789 175.240 176.300 -0.451 0.000 1.088 144 D CA -0.327 53.547 54.000 -0.210 0.000 0.835 144 D CB 1.873 42.678 40.800 0.009 0.000 1.078 144 D HN 0.310 nan 8.370 nan 0.000 0.495 145 L N 4.130 124.981 121.223 -0.620 0.000 2.371 145 L HA 0.230 4.570 4.340 0.001 0.000 0.262 145 L C -1.007 175.654 176.870 -0.347 0.000 1.054 145 L CA -0.788 53.687 54.840 -0.608 0.000 0.924 145 L CB 0.818 42.324 42.059 -0.921 0.000 1.295 145 L HN 0.080 nan 8.230 nan 0.000 0.441 146 V N 4.239 124.021 119.914 -0.220 0.000 2.370 146 V HA 0.666 4.786 4.120 0.001 0.000 0.257 146 V C 1.004 177.074 176.094 -0.039 0.000 1.064 146 V CA 0.062 62.248 62.300 -0.191 0.000 0.975 146 V CB -0.088 31.612 31.823 -0.205 0.000 1.067 146 V HN 0.772 nan 8.190 nan 0.000 0.485 147 G N 3.668 112.467 108.800 -0.001 0.000 2.630 147 G HA2 0.608 4.569 3.960 0.001 0.000 0.296 147 G HA3 0.608 4.569 3.960 0.001 0.000 0.296 147 G C -0.794 174.203 174.900 0.162 0.000 1.285 147 G CA -0.736 44.427 45.100 0.106 0.000 0.958 147 G HN 0.486 nan 8.290 nan 0.000 0.479 148 N N -0.774 118.033 118.700 0.178 0.000 2.776 148 N HA 0.221 4.962 4.740 0.001 0.000 0.319 148 N C 0.769 176.445 175.510 0.277 0.000 1.316 148 N CA -0.632 52.575 53.050 0.261 0.000 0.890 148 N CB 0.860 39.496 38.487 0.248 0.000 1.165 148 N HN 0.576 nan 8.380 nan 0.000 0.596 149 N N -1.548 117.338 118.700 0.310 0.000 2.236 149 N HA -0.003 4.738 4.740 0.001 0.000 0.196 149 N C -0.303 175.446 175.510 0.400 0.000 1.114 149 N CA -0.002 53.258 53.050 0.349 0.000 0.859 149 N CB 0.180 38.890 38.487 0.370 0.000 0.982 149 N HN 0.381 nan 8.380 nan 0.000 0.493 150 T N 0.315 114.954 114.554 0.142 0.000 2.863 150 T HA 0.411 4.762 4.350 0.001 0.000 0.285 150 T C -2.419 172.006 174.700 -0.457 0.000 1.009 150 T CA -2.020 59.826 62.100 -0.424 0.000 0.989 150 T CB 2.105 70.460 68.868 -0.855 0.000 1.004 150 T HN -0.146 nan 8.240 nan 0.000 0.455 151 P HA 0.207 nan 4.420 nan 0.000 0.245 151 P C 0.063 177.049 177.300 -0.524 0.000 1.212 151 P CA 0.178 62.822 63.100 -0.760 0.000 0.774 151 P CB -0.405 30.734 31.700 -0.936 0.000 0.999 152 I N -5.764 114.481 120.570 -0.542 0.000 3.509 152 I HA 0.680 4.850 4.170 0.001 0.000 0.311 152 I C -0.817 175.144 176.117 -0.260 0.000 1.178 152 I CA -1.504 59.534 61.300 -0.435 0.000 0.963 152 I CB 1.205 38.835 38.000 -0.617 0.000 1.352 152 I HN -0.337 nan 8.210 nan 0.000 0.482 153 F N -0.732 118.967 119.950 -0.419 0.000 2.715 153 F HA 0.555 5.083 4.527 0.001 0.000 0.318 153 F C -0.071 175.520 175.800 -0.348 0.000 1.141 153 F CA -0.946 56.844 58.000 -0.350 0.000 0.950 153 F CB 1.635 40.562 39.000 -0.122 0.000 1.374 153 F HN 0.437 nan 8.300 nan 0.000 0.477 154 F N 1.593 121.124 119.950 -0.698 0.000 2.084 154 F HA 0.019 4.547 4.527 0.001 0.000 0.296 154 F C 0.834 176.558 175.800 -0.128 0.000 1.111 154 F CA 1.195 58.928 58.000 -0.446 0.000 1.224 154 F CB -0.441 38.128 39.000 -0.718 0.000 0.991 154 F HN 0.083 nan 8.300 nan 0.000 0.471 155 I N -1.097 119.618 120.570 0.241 0.000 2.863 155 I HA 0.447 4.618 4.170 0.001 0.000 0.311 155 I C 0.541 176.817 176.117 0.266 0.000 1.026 155 I CA -1.020 60.434 61.300 0.258 0.000 1.077 155 I CB 1.796 39.982 38.000 0.310 0.000 1.262 155 I HN -0.034 nan 8.210 nan 0.000 0.461 156 R N 0.171 120.785 120.500 0.190 0.000 2.596 156 R HA 0.410 4.751 4.340 0.001 0.000 0.369 156 R C -0.892 175.495 176.300 0.145 0.000 1.042 156 R CA -0.308 55.883 56.100 0.153 0.000 1.120 156 R CB 0.235 30.602 30.300 0.112 0.000 1.353 156 R HN 0.628 nan 8.270 nan 0.000 0.564 157 D N 1.443 121.945 120.400 0.171 0.000 2.602 157 D HA 0.197 4.837 4.640 0.001 0.000 0.245 157 D C -1.909 174.499 176.300 0.179 0.000 1.325 157 D CA -2.156 51.935 54.000 0.150 0.000 0.952 157 D CB 2.402 43.285 40.800 0.139 0.000 1.317 157 D HN -0.198 nan 8.370 nan 0.000 0.577 158 P HA -0.163 nan 4.420 nan 0.000 0.217 158 P C 1.685 179.096 177.300 0.185 0.000 1.148 158 P CA 0.499 63.686 63.100 0.145 0.000 0.834 158 P CB 0.589 32.324 31.700 0.059 0.000 0.783 159 I N -1.535 119.124 120.570 0.148 0.000 2.850 159 I HA -0.166 4.004 4.170 0.001 0.000 0.266 159 I C 1.944 178.163 176.117 0.170 0.000 1.257 159 I CA 1.149 62.530 61.300 0.135 0.000 1.465 159 I CB -0.378 37.682 38.000 0.101 0.000 1.091 159 I HN -0.178 nan 8.210 nan 0.000 0.467 160 L N -2.003 119.361 121.223 0.235 0.000 2.515 160 L HA 0.059 4.399 4.340 0.001 0.000 0.223 160 L C 1.945 178.976 176.870 0.269 0.000 1.079 160 L CA 0.178 55.190 54.840 0.286 0.000 0.857 160 L CB -0.553 41.740 42.059 0.391 0.000 1.050 160 L HN 0.132 nan 8.230 nan 0.000 0.476 161 F N 2.358 122.403 119.950 0.160 0.000 2.043 161 F HA -0.216 4.312 4.527 0.001 0.000 0.297 161 F C -0.476 175.346 175.800 0.036 0.000 1.118 161 F CA 2.169 60.271 58.000 0.170 0.000 1.202 161 F CB -1.344 37.737 39.000 0.136 0.000 0.965 161 F HN 0.063 nan 8.300 nan 0.000 0.482 162 P HA -0.197 nan 4.420 nan 0.000 0.216 162 P C 1.827 178.784 177.300 -0.572 0.000 1.154 162 P CA 2.593 65.555 63.100 -0.230 0.000 0.865 162 P CB -0.154 31.456 31.700 -0.151 0.000 0.789 163 S N -1.361 114.132 115.700 -0.346 0.000 2.345 163 S HA -0.132 4.339 4.470 0.001 0.000 0.219 163 S C 1.631 175.895 174.600 -0.559 0.000 1.031 163 S CA 0.914 58.913 58.200 -0.335 0.000 0.984 163 S CB -1.272 61.879 63.200 -0.082 0.000 0.874 163 S HN 0.143 nan 8.310 nan 0.000 0.451 164 F N 2.868 122.312 119.950 -0.843 0.000 2.091 164 F HA -0.176 4.352 4.527 0.001 0.000 0.299 164 F C 1.801 177.088 175.800 -0.854 0.000 1.103 164 F CA 1.277 58.551 58.000 -1.210 0.000 1.228 164 F CB -0.350 38.192 39.000 -0.764 0.000 0.984 164 F HN 0.086 nan 8.300 nan 0.000 0.477 165 I N 0.174 120.178 120.570 -0.944 0.000 2.315 165 I HA -0.272 3.899 4.170 0.001 0.000 0.248 165 I C 2.501 178.288 176.117 -0.549 0.000 1.117 165 I CA 1.549 62.337 61.300 -0.854 0.000 1.404 165 I CB -1.755 35.836 38.000 -0.683 0.000 1.071 165 I HN 0.341 nan 8.210 nan 0.000 0.419 166 H N 0.663 119.426 119.070 -0.511 0.000 2.290 166 H HA -0.176 4.380 4.556 0.001 0.000 0.298 166 H C 2.541 177.612 175.328 -0.428 0.000 1.087 166 H CA 1.798 57.626 56.048 -0.367 0.000 1.291 166 H CB 0.197 29.800 29.762 -0.264 0.000 1.369 166 H HN 0.366 nan 8.280 nan 0.000 0.492 167 S N 0.596 116.045 115.700 -0.418 0.000 2.383 167 S HA -0.205 4.266 4.470 0.001 0.000 0.229 167 S C 1.928 176.185 174.600 -0.572 0.000 1.030 167 S CA 1.156 59.062 58.200 -0.491 0.000 1.002 167 S CB -0.113 62.700 63.200 -0.646 0.000 0.829 167 S HN 0.388 nan 8.310 nan 0.000 0.467 168 Q N 1.060 120.412 119.800 -0.748 0.000 2.230 168 Q HA 0.172 4.512 4.340 0.001 0.000 0.202 168 Q C 1.152 176.895 176.000 -0.428 0.000 0.963 168 Q CA 0.770 56.163 55.803 -0.684 0.000 0.866 168 Q CB -0.104 28.118 28.738 -0.861 0.000 0.931 168 Q HN 0.618 nan 8.270 nan 0.000 0.452 169 K N 0.985 121.170 120.400 -0.358 0.000 2.952 169 K HA 0.231 4.551 4.320 0.001 0.000 0.323 169 K C 0.585 177.038 176.600 -0.246 0.000 1.003 169 K CA -0.305 55.824 56.287 -0.264 0.000 1.156 169 K CB 0.109 32.480 32.500 -0.216 0.000 1.339 169 K HN 0.012 nan 8.250 nan 0.000 0.516 170 R N 1.330 121.679 120.500 -0.251 0.000 2.532 170 R HA 0.178 4.518 4.340 0.001 0.000 0.272 170 R C 0.502 176.686 176.300 -0.193 0.000 1.032 170 R CA -0.718 55.223 56.100 -0.265 0.000 1.089 170 R CB 0.293 30.304 30.300 -0.481 0.000 1.098 170 R HN 0.448 nan 8.270 nan 0.000 0.526 171 N N 2.483 121.099 118.700 -0.140 0.000 2.492 171 N HA -0.000 4.740 4.740 0.001 0.000 0.262 171 N C -1.544 173.936 175.510 -0.050 0.000 1.202 171 N CA -1.273 51.724 53.050 -0.088 0.000 0.926 171 N CB 0.995 39.450 38.487 -0.052 0.000 1.078 171 N HN 0.368 nan 8.380 nan 0.000 0.454 172 P HA -0.200 nan 4.420 nan 0.000 0.215 172 P C 0.999 178.298 177.300 -0.002 0.000 1.153 172 P CA 1.597 64.673 63.100 -0.039 0.000 0.853 172 P CB 0.362 32.021 31.700 -0.069 0.000 0.788 173 Q N 0.086 119.884 119.800 -0.003 0.000 2.134 173 Q HA -0.061 4.279 4.340 0.001 0.000 0.195 173 Q C 2.063 178.077 176.000 0.024 0.000 0.958 173 Q CA 2.117 57.922 55.803 0.005 0.000 0.840 173 Q CB -0.513 28.225 28.738 -0.000 0.000 0.918 173 Q HN 0.231 nan 8.270 nan 0.000 0.467 174 T N -3.238 111.334 114.554 0.028 0.000 3.014 174 T HA -0.042 4.308 4.350 0.001 0.000 0.263 174 T C 0.317 175.080 174.700 0.105 0.000 1.078 174 T CA 0.829 62.955 62.100 0.043 0.000 1.135 174 T CB -0.262 68.618 68.868 0.020 0.000 0.895 174 T HN 0.636 nan 8.240 nan 0.000 0.480 175 H N 0.242 119.287 119.070 -0.041 0.000 2.903 175 H HA -0.099 4.458 4.556 0.001 0.000 0.285 175 H C -0.885 174.418 175.328 -0.041 0.000 1.231 175 H CA 0.322 56.342 56.048 -0.046 0.000 1.135 175 H CB -2.266 27.473 29.762 -0.038 0.000 1.328 175 H HN 0.536 nan 8.280 nan 0.000 0.388 176 L N -0.082 121.086 121.223 -0.091 0.000 2.323 176 L HA 0.483 4.824 4.340 0.001 0.000 0.265 176 L C 0.506 177.309 176.870 -0.111 0.000 1.012 176 L CA -1.479 53.304 54.840 -0.096 0.000 0.820 176 L CB 1.431 43.471 42.059 -0.031 0.000 1.334 176 L HN -0.092 nan 8.230 nan 0.000 0.427 177 K N 0.882 121.222 120.400 -0.100 0.000 2.448 177 K HA 0.114 4.435 4.320 0.001 0.000 0.278 177 K C -0.671 175.902 176.600 -0.046 0.000 1.009 177 K CA 0.329 56.563 56.287 -0.090 0.000 0.995 177 K CB 0.146 32.607 32.500 -0.065 0.000 0.917 177 K HN 0.342 nan 8.250 nan 0.000 0.481 178 D N 3.883 124.251 120.400 -0.053 0.000 2.420 178 D HA 0.242 4.882 4.640 0.001 0.000 0.255 178 D C -2.057 174.248 176.300 0.009 0.000 1.185 178 D CA -2.373 51.616 54.000 -0.019 0.000 0.904 178 D CB 1.338 42.114 40.800 -0.040 0.000 1.102 178 D HN 0.143 nan 8.370 nan 0.000 0.534 179 P HA -0.119 nan 4.420 nan 0.000 0.217 179 P C 0.813 178.189 177.300 0.128 0.000 1.148 179 P CA 0.852 64.045 63.100 0.155 0.000 0.828 179 P CB 0.547 32.364 31.700 0.195 0.000 0.783 180 D N -1.571 118.870 120.400 0.069 0.000 2.123 180 D HA -0.135 4.506 4.640 0.001 0.000 0.196 180 D C 1.911 178.231 176.300 0.034 0.000 0.992 180 D CA 1.237 55.268 54.000 0.051 0.000 0.833 180 D CB -0.442 40.387 40.800 0.049 0.000 0.954 180 D HN 0.150 nan 8.370 nan 0.000 0.455 181 M N -0.654 118.937 119.600 -0.016 0.000 2.098 181 M HA -0.099 4.381 4.480 0.001 0.000 0.262 181 M C 2.289 178.497 176.300 -0.154 0.000 1.072 181 M CA 0.694 55.953 55.300 -0.068 0.000 1.133 181 M CB -0.290 32.237 32.600 -0.122 0.000 1.344 181 M HN -0.101 nan 8.290 nan 0.000 0.414 182 V N -0.431 119.324 119.914 -0.265 0.000 2.278 182 V HA -0.284 3.837 4.120 0.001 0.000 0.251 182 V C 1.770 177.510 176.094 -0.590 0.000 1.062 182 V CA 2.223 64.167 62.300 -0.594 0.000 1.038 182 V CB -0.761 30.712 31.823 -0.584 0.000 0.646 182 V HN 0.574 nan 8.190 nan 0.000 0.447 183 W N -0.553 120.673 121.300 -0.124 0.000 2.640 183 W HA 0.059 4.720 4.660 0.001 0.000 0.268 183 W C 2.244 178.785 176.519 0.037 0.000 1.263 183 W CA 0.616 57.989 57.345 0.047 0.000 1.344 183 W CB -0.280 29.175 29.460 -0.008 0.000 1.093 183 W HN 0.250 nan 8.180 nan 0.000 0.603 184 D N 0.153 120.653 120.400 0.166 0.000 2.117 184 D HA -0.257 4.383 4.640 0.001 0.000 0.197 184 D C 1.813 178.205 176.300 0.153 0.000 0.987 184 D CA 1.319 55.385 54.000 0.110 0.000 0.829 184 D CB -0.388 40.467 40.800 0.091 0.000 0.961 184 D HN 0.132 nan 8.370 nan 0.000 0.460 185 F N -0.471 119.480 119.950 0.002 0.000 2.098 185 F HA -0.059 4.468 4.527 0.001 0.000 0.294 185 F C 1.915 177.817 175.800 0.171 0.000 1.107 185 F CA 1.132 59.150 58.000 0.030 0.000 1.234 185 F CB -0.372 38.580 39.000 -0.081 0.000 1.002 185 F HN -0.030 nan 8.300 nan 0.000 0.472 186 W N 1.126 122.531 121.300 0.174 0.000 2.338 186 W HA -0.180 4.480 4.660 0.000 0.000 0.304 186 W C 3.091 179.596 176.519 -0.024 0.000 1.212 186 W CA 1.935 59.320 57.345 0.067 0.000 1.264 186 W CB -1.635 27.842 29.460 0.030 0.000 1.142 186 W HN 0.287 nan 8.180 nan 0.000 0.512 187 S N -0.599 115.257 115.700 0.260 0.000 2.481 187 S HA -0.083 4.387 4.470 0.001 0.000 0.231 187 S C 1.785 176.382 174.600 -0.006 0.000 0.996 187 S CA 0.928 59.183 58.200 0.092 0.000 0.942 187 S CB -0.636 62.614 63.200 0.083 0.000 0.768 187 S HN 0.259 nan 8.310 nan 0.000 0.520 188 L N 0.008 121.207 121.223 -0.040 0.000 2.416 188 L HA 0.282 4.622 4.340 0.001 0.000 0.216 188 L C 0.738 177.513 176.870 -0.158 0.000 1.098 188 L CA 0.120 54.905 54.840 -0.092 0.000 0.840 188 L CB 0.014 42.015 42.059 -0.097 0.000 0.981 188 L HN 0.118 nan 8.230 nan 0.000 0.462 189 R N 0.734 121.104 120.500 -0.216 0.000 2.664 189 R HA 0.233 4.574 4.340 0.001 0.000 0.281 189 R C -1.990 174.255 176.300 -0.092 0.000 1.383 189 R CA -2.065 53.917 56.100 -0.197 0.000 1.563 189 R CB -0.062 30.014 30.300 -0.375 0.000 1.131 189 R HN -0.042 nan 8.270 nan 0.000 0.599 190 P HA -0.194 nan 4.420 nan 0.000 0.227 190 P C 0.840 178.100 177.300 -0.067 0.000 1.145 190 P CA 1.043 64.087 63.100 -0.094 0.000 0.769 190 P CB 0.331 31.978 31.700 -0.088 0.000 0.769 191 E N 0.559 120.736 120.200 -0.038 0.000 2.274 191 E HA -0.090 4.260 4.350 0.001 0.000 0.194 191 E C 1.448 178.041 176.600 -0.012 0.000 0.996 191 E CA 1.203 57.595 56.400 -0.014 0.000 0.840 191 E CB -0.787 28.922 29.700 0.014 0.000 0.772 191 E HN 0.309 nan 8.360 nan 0.000 0.491 192 S N 0.786 116.482 115.700 -0.008 0.000 2.561 192 S HA 0.045 4.515 4.470 0.001 0.000 0.225 192 S C 2.015 176.538 174.600 -0.128 0.000 0.977 192 S CA -0.022 58.164 58.200 -0.022 0.000 0.926 192 S CB -0.489 62.781 63.200 0.117 0.000 0.769 192 S HN 0.162 nan 8.310 nan 0.000 0.533 193 L N 1.065 122.237 121.223 -0.086 0.000 1.978 193 L HA -0.246 4.095 4.340 0.001 0.000 0.218 193 L C 2.778 179.686 176.870 0.063 0.000 1.075 193 L CA 2.312 57.137 54.840 -0.025 0.000 0.767 193 L CB -0.839 41.214 42.059 -0.011 0.000 0.890 193 L HN 0.476 nan 8.230 nan 0.000 0.434 194 H N -0.925 118.090 119.070 -0.092 0.000 2.257 194 H HA -0.330 4.226 4.556 0.001 0.000 0.292 194 H C 2.407 177.586 175.328 -0.249 0.000 1.075 194 H CA 1.951 57.904 56.048 -0.157 0.000 1.212 194 H CB 0.131 29.776 29.762 -0.196 0.000 1.354 194 H HN 0.217 nan 8.280 nan 0.000 0.497 195 Q N 0.474 120.107 119.800 -0.279 0.000 2.096 195 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 195 Q C 2.348 178.126 176.000 -0.369 0.000 0.982 195 Q CA 1.890 57.345 55.803 -0.581 0.000 0.850 195 Q CB -0.482 27.526 28.738 -1.216 0.000 0.901 195 Q HN 0.397 nan 8.270 nan 0.000 0.422 196 V N 0.010 119.776 119.914 -0.246 0.000 2.343 196 V HA -0.278 3.842 4.120 0.001 0.000 0.247 196 V C 2.270 178.556 176.094 0.320 0.000 1.051 196 V CA 1.990 64.285 62.300 -0.007 0.000 1.036 196 V CB -0.814 30.910 31.823 -0.166 0.000 0.654 196 V HN 0.373 nan 8.190 nan 0.000 0.451 197 S N -0.398 115.487 115.700 0.307 0.000 2.370 197 S HA -0.200 4.270 4.470 0.001 0.000 0.226 197 S C 1.781 176.618 174.600 0.394 0.000 1.033 197 S CA 1.849 60.321 58.200 0.453 0.000 1.011 197 S CB -0.453 63.046 63.200 0.499 0.000 0.852 197 S HN 0.588 nan 8.310 nan 0.000 0.457 198 F N 1.966 121.903 119.950 -0.022 0.000 2.146 198 F HA 0.021 4.549 4.527 0.001 0.000 0.298 198 F C 1.864 177.696 175.800 0.054 0.000 1.096 198 F CA 0.661 58.625 58.000 -0.060 0.000 1.275 198 F CB -0.449 38.365 39.000 -0.310 0.000 1.008 198 F HN 0.144 nan 8.300 nan 0.000 0.480 199 L N -0.458 120.961 121.223 0.327 0.000 2.056 199 L HA -0.117 4.223 4.340 0.001 0.000 0.207 199 L C 1.668 178.576 176.870 0.064 0.000 1.078 199 L CA 1.937 56.891 54.840 0.191 0.000 0.749 199 L CB -1.275 40.838 42.059 0.090 0.000 0.901 199 L HN 0.090 nan 8.230 nan 0.000 0.433 200 F N -0.311 119.764 119.950 0.209 0.000 2.804 200 F HA 0.117 4.645 4.527 0.001 0.000 0.303 200 F C 1.837 177.720 175.800 0.139 0.000 1.154 200 F CA 0.361 58.480 58.000 0.198 0.000 1.401 200 F CB -0.580 38.567 39.000 0.245 0.000 1.106 200 F HN 0.225 nan 8.300 nan 0.000 0.568 201 S N -0.624 115.212 115.700 0.228 0.000 2.546 201 S HA 0.052 4.522 4.470 0.001 0.000 0.265 201 S C 1.333 175.960 174.600 0.046 0.000 1.190 201 S CA -0.343 57.923 58.200 0.110 0.000 1.014 201 S CB 0.426 63.648 63.200 0.036 0.000 1.087 201 S HN 0.093 nan 8.310 nan 0.000 0.525 202 D N 0.279 120.671 120.400 -0.013 0.000 2.149 202 D HA 0.043 4.684 4.640 0.001 0.000 0.201 202 D C 1.915 178.211 176.300 -0.007 0.000 0.972 202 D CA 0.772 54.767 54.000 -0.009 0.000 0.835 202 D CB -0.260 40.522 40.800 -0.030 0.000 0.966 202 D HN 0.434 nan 8.370 nan 0.000 0.476 203 R N 0.736 121.202 120.500 -0.058 0.000 2.357 203 R HA 0.024 4.365 4.340 0.001 0.000 0.202 203 R C 1.952 178.312 176.300 0.099 0.000 1.047 203 R CA 0.410 56.510 56.100 -0.000 0.000 1.034 203 R CB -0.401 29.831 30.300 -0.113 0.000 0.875 203 R HN 0.141 nan 8.270 nan 0.000 0.473 204 G N 1.188 110.030 108.800 0.070 0.000 2.432 204 G HA2 -0.139 3.822 3.960 0.001 0.000 0.219 204 G HA3 -0.139 3.822 3.960 0.001 0.000 0.219 204 G C 0.913 175.869 174.900 0.093 0.000 1.135 204 G CA 0.335 45.494 45.100 0.098 0.000 0.767 204 G HN 0.233 nan 8.290 nan 0.000 0.550 205 I N 2.372 122.988 120.570 0.076 0.000 2.668 205 I HA 0.234 4.404 4.170 0.001 0.000 0.276 205 I C -2.408 173.758 176.117 0.081 0.000 1.139 205 I CA -2.041 59.301 61.300 0.071 0.000 1.133 205 I CB 1.973 39.998 38.000 0.041 0.000 1.327 205 I HN -0.090 nan 8.210 nan 0.000 0.520 206 P HA -0.070 nan 4.420 nan 0.000 0.268 206 P C -0.289 177.080 177.300 0.114 0.000 1.208 206 P CA 0.056 63.228 63.100 0.120 0.000 0.777 206 P CB 1.025 32.813 31.700 0.147 0.000 0.875 207 D N 1.097 121.587 120.400 0.151 0.000 2.896 207 D HA 0.354 4.995 4.640 0.001 0.000 0.240 207 D C 0.709 177.148 176.300 0.232 0.000 1.193 207 D CA 0.268 54.398 54.000 0.216 0.000 0.983 207 D CB -1.107 39.810 40.800 0.195 0.000 1.074 207 D HN 0.648 nan 8.370 nan 0.000 0.496 208 G N 1.541 110.378 108.800 0.063 0.000 2.434 208 G HA2 -0.178 3.782 3.960 0.001 0.000 0.671 208 G HA3 -0.178 3.782 3.960 0.001 0.000 0.671 208 G C 0.406 175.120 174.900 -0.309 0.000 1.280 208 G CA -0.692 44.276 45.100 -0.220 0.000 0.975 208 G HN 0.344 nan 8.290 nan 0.000 0.510 209 H N 0.197 119.103 119.070 -0.273 0.000 2.562 209 H HA 0.104 4.660 4.556 0.001 0.000 0.267 209 H C 2.614 177.733 175.328 -0.349 0.000 0.959 209 H CA 1.126 56.856 56.048 -0.531 0.000 1.204 209 H CB 0.406 29.462 29.762 -1.176 0.000 1.430 209 H HN 0.469 nan 8.280 nan 0.000 0.545 210 R N 0.235 120.638 120.500 -0.162 0.000 2.275 210 R HA 0.007 4.347 4.340 0.001 0.000 0.199 210 R C 0.357 176.478 176.300 -0.297 0.000 0.989 210 R CA 0.341 56.333 56.100 -0.180 0.000 1.016 210 R CB 0.256 30.348 30.300 -0.346 0.000 0.918 210 R HN 0.274 nan 8.270 nan 0.000 0.473 211 H N 0.557 119.618 119.070 -0.013 0.000 2.524 211 H HA 0.222 4.779 4.556 0.001 0.000 0.299 211 H C 0.181 175.553 175.328 0.074 0.000 1.074 211 H CA 0.042 56.086 56.048 -0.008 0.000 1.115 211 H CB -0.061 29.700 29.762 -0.002 0.000 1.522 211 H HN 0.212 nan 8.280 nan 0.000 0.543 212 M N -1.481 118.280 119.600 0.268 0.000 2.619 212 M HA 0.498 4.979 4.480 0.001 0.000 0.297 212 M C -1.027 175.550 176.300 0.461 0.000 1.229 212 M CA -1.060 54.437 55.300 0.328 0.000 0.860 212 M CB 2.260 35.056 32.600 0.325 0.000 1.741 212 M HN -0.305 nan 8.290 nan 0.000 0.462 213 N N -0.053 118.851 118.700 0.339 0.000 2.448 213 N HA 0.850 5.590 4.740 0.001 0.000 0.274 213 N C -0.774 174.710 175.510 -0.043 0.000 1.239 213 N CA -0.132 53.023 53.050 0.174 0.000 0.982 213 N CB 1.670 40.120 38.487 -0.062 0.000 1.199 213 N HN 0.916 nan 8.380 nan 0.000 0.576 214 G N -0.639 107.692 108.800 -0.781 0.000 2.682 214 G HA2 0.637 4.597 3.960 0.001 0.000 0.300 214 G HA3 0.637 4.597 3.960 0.001 0.000 0.300 214 G C -1.913 171.754 174.900 -2.054 0.000 1.391 214 G CA -0.314 43.962 45.100 -1.372 0.000 0.990 214 G HN 0.375 nan 8.290 nan 0.000 0.501 215 Y N -0.251 119.600 120.300 -0.749 0.000 2.581 215 Y HA 0.557 5.108 4.550 0.001 0.000 0.345 215 Y C 1.256 177.058 175.900 -0.164 0.000 1.036 215 Y CA -0.419 57.421 58.100 -0.434 0.000 1.042 215 Y CB 2.314 40.656 38.460 -0.197 0.000 1.289 215 Y HN 0.616 nan 8.280 nan 0.000 0.471 216 G N -0.389 108.498 108.800 0.146 0.000 2.511 216 G HA2 0.087 4.047 3.960 0.001 0.000 0.217 216 G HA3 0.087 4.047 3.960 0.001 0.000 0.217 216 G C 0.977 175.998 174.900 0.203 0.000 1.133 216 G CA 0.976 46.275 45.100 0.331 0.000 0.792 216 G HN 0.699 nan 8.290 nan 0.000 0.539 217 S N -1.314 114.381 115.700 -0.008 0.000 1.539 217 S HA -0.207 4.263 4.470 0.001 0.000 0.239 217 S C 0.952 175.324 174.600 -0.380 0.000 0.755 217 S CA 1.125 59.177 58.200 -0.246 0.000 1.322 217 S CB -1.307 61.684 63.200 -0.349 0.000 1.628 217 S HN 0.697 nan 8.310 nan 0.000 0.515 218 H N 0.769 119.732 119.070 -0.178 0.000 2.534 218 H HA 0.359 4.915 4.556 0.001 0.000 0.364 218 H C 0.247 175.276 175.328 -0.499 0.000 1.328 218 H CA 0.655 56.470 56.048 -0.388 0.000 1.415 218 H CB 0.146 29.558 29.762 -0.584 0.000 1.573 218 H HN 0.285 nan 8.280 nan 0.000 0.601 219 T N 2.653 117.000 114.554 -0.345 0.000 2.738 219 T HA 0.271 4.621 4.350 0.001 0.000 0.298 219 T C -0.060 174.502 174.700 -0.230 0.000 0.962 219 T CA -0.285 61.633 62.100 -0.302 0.000 0.972 219 T CB -0.491 68.309 68.868 -0.114 0.000 0.928 219 T HN 0.180 nan 8.240 nan 0.000 0.474 220 F N 1.903 121.871 119.950 0.031 0.000 2.403 220 F HA 0.603 5.131 4.527 0.001 0.000 0.326 220 F C 0.760 176.674 175.800 0.189 0.000 1.099 220 F CA -1.045 57.032 58.000 0.127 0.000 1.036 220 F CB 1.048 40.148 39.000 0.167 0.000 1.336 220 F HN 0.208 nan 8.300 nan 0.000 0.497 221 K N 1.198 121.814 120.400 0.360 0.000 2.324 221 K HA 0.673 4.993 4.320 0.001 0.000 0.253 221 K C -1.889 174.767 176.600 0.093 0.000 0.932 221 K CA -0.473 55.903 56.287 0.148 0.000 0.799 221 K CB 1.304 33.837 32.500 0.056 0.000 1.154 221 K HN 0.608 nan 8.250 nan 0.000 0.425 222 L N 3.487 124.716 121.223 0.010 0.000 2.346 222 L HA 0.614 4.955 4.340 0.001 0.000 0.274 222 L C -1.002 175.844 176.870 -0.041 0.000 1.007 222 L CA -1.311 53.541 54.840 0.020 0.000 0.818 222 L CB 2.164 44.250 42.059 0.045 0.000 1.284 222 L HN 0.362 nan 8.230 nan 0.000 0.424 223 V N 1.709 121.614 119.914 -0.014 0.000 2.577 223 V HA 0.360 4.480 4.120 0.001 0.000 0.303 223 V C -0.541 175.560 176.094 0.012 0.000 1.042 223 V CA -0.896 61.386 62.300 -0.030 0.000 0.872 223 V CB 1.933 33.750 31.823 -0.010 0.000 0.998 223 V HN 0.881 nan 8.190 nan 0.000 0.423 224 N N 3.802 122.505 118.700 0.005 0.000 2.458 224 N HA 0.411 5.151 4.740 0.001 0.000 0.271 224 N C 1.072 176.588 175.510 0.010 0.000 1.210 224 N CA -0.130 52.927 53.050 0.012 0.000 0.978 224 N CB 1.567 40.047 38.487 -0.012 0.000 1.206 224 N HN 0.639 nan 8.380 nan 0.000 0.536 225 A N 0.536 123.361 122.820 0.009 0.000 2.255 225 A HA -0.212 4.109 4.320 0.001 0.000 0.218 225 A C 0.782 178.369 177.584 0.006 0.000 1.175 225 A CA 1.327 53.369 52.037 0.008 0.000 0.682 225 A CB -1.196 17.808 19.000 0.007 0.000 0.784 225 A HN 0.853 nan 8.150 nan 0.000 0.482 226 N N -1.370 117.331 118.700 0.002 0.000 2.275 226 N HA 0.363 5.103 4.740 0.001 0.000 0.236 226 N C 0.834 176.353 175.510 0.015 0.000 1.154 226 N CA 0.288 53.339 53.050 0.002 0.000 0.866 226 N CB 0.482 38.962 38.487 -0.012 0.000 1.093 226 N HN 0.465 nan 8.380 nan 0.000 0.515 227 G N 1.150 109.971 108.800 0.035 0.000 2.187 227 G HA2 -0.315 3.646 3.960 0.001 0.000 0.261 227 G HA3 -0.315 3.646 3.960 0.001 0.000 0.261 227 G C -0.282 174.676 174.900 0.097 0.000 1.000 227 G CA 0.207 45.359 45.100 0.086 0.000 0.718 227 G HN 0.437 nan 8.290 nan 0.000 0.519 228 E N 0.280 120.483 120.200 0.006 0.000 2.259 228 E HA 0.578 4.929 4.350 0.001 0.000 0.281 228 E C 0.402 176.900 176.600 -0.170 0.000 1.027 228 E CA 0.230 56.585 56.400 -0.076 0.000 0.838 228 E CB 1.492 31.140 29.700 -0.087 0.000 1.066 228 E HN 0.568 nan 8.360 nan 0.000 0.401 229 A N 2.475 125.067 122.820 -0.380 0.000 2.337 229 A HA 0.735 5.055 4.320 0.001 0.000 0.331 229 A C -0.419 176.823 177.584 -0.570 0.000 1.137 229 A CA -0.672 51.067 52.037 -0.497 0.000 0.807 229 A CB 1.268 19.801 19.000 -0.779 0.000 1.250 229 A HN 0.427 nan 8.150 nan 0.000 0.468 230 V N -1.777 117.969 119.914 -0.280 0.000 3.120 230 V HA 0.652 4.772 4.120 0.001 0.000 0.303 230 V C -1.300 174.750 176.094 -0.073 0.000 1.238 230 V CA -1.079 61.142 62.300 -0.132 0.000 1.008 230 V CB 0.686 32.491 31.823 -0.029 0.000 1.064 230 V HN 0.800 nan 8.190 nan 0.000 0.434 231 Y N 1.431 121.873 120.300 0.238 0.000 2.374 231 Y HA 0.843 5.393 4.550 0.001 0.000 0.322 231 Y C 0.815 176.820 175.900 0.174 0.000 1.275 231 Y CA 0.425 58.668 58.100 0.237 0.000 1.307 231 Y CB 1.581 40.237 38.460 0.327 0.000 1.282 231 Y HN 1.296 nan 8.280 nan 0.000 0.509 232 C N -0.383 119.072 119.300 0.258 0.000 3.295 232 C HA 0.757 5.218 4.460 0.001 0.000 0.341 232 C C -2.023 172.725 174.990 -0.404 0.000 1.418 232 C CA -1.304 57.688 59.018 -0.042 0.000 1.240 232 C CB 1.814 29.410 27.740 -0.239 0.000 1.562 232 C HN 0.809 nan 8.230 nan 0.000 0.457 233 K N 0.728 120.801 120.400 -0.545 0.000 2.501 233 K HA 0.602 4.923 4.320 0.001 0.000 0.252 233 K C -1.939 174.210 176.600 -0.751 0.000 0.934 233 K CA -0.111 55.784 56.287 -0.654 0.000 0.797 233 K CB 2.008 34.098 32.500 -0.683 0.000 1.270 233 K HN 0.639 nan 8.250 nan 0.000 0.431 234 F N 2.564 122.280 119.950 -0.390 0.000 2.420 234 F HA 0.358 4.886 4.527 0.001 0.000 0.342 234 F C 0.639 176.037 175.800 -0.670 0.000 1.113 234 F CA -0.333 57.417 58.000 -0.415 0.000 1.059 234 F CB 0.997 39.931 39.000 -0.110 0.000 1.128 234 F HN 0.260 nan 8.300 nan 0.000 0.475 235 H N 3.390 122.448 119.070 -0.021 0.000 2.759 235 H HA 0.321 4.877 4.556 0.001 0.000 0.354 235 H C -1.570 173.710 175.328 -0.079 0.000 1.074 235 H CA -0.812 55.169 56.048 -0.113 0.000 1.226 235 H CB 1.793 31.611 29.762 0.092 0.000 1.648 235 H HN 0.563 nan 8.280 nan 0.000 0.529 236 Y N 0.528 120.756 120.300 -0.120 0.000 2.426 236 Y HA 0.335 4.886 4.550 0.001 0.000 0.325 236 Y C -0.276 175.810 175.900 0.310 0.000 0.989 236 Y CA -1.465 56.690 58.100 0.092 0.000 1.284 236 Y CB 0.624 39.096 38.460 0.020 0.000 1.104 236 Y HN 0.176 nan 8.280 nan 0.000 0.481 237 K N 1.617 122.270 120.400 0.421 0.000 2.322 237 K HA 0.188 4.509 4.320 0.001 0.000 0.283 237 K C 0.244 176.932 176.600 0.146 0.000 1.042 237 K CA -0.339 56.111 56.287 0.272 0.000 0.958 237 K CB 1.498 34.138 32.500 0.232 0.000 0.984 237 K HN 0.797 nan 8.250 nan 0.000 0.473 238 T N 1.660 116.154 114.554 -0.100 0.000 2.817 238 T HA 0.018 4.369 4.350 0.001 0.000 0.295 238 T C 0.231 174.750 174.700 -0.301 0.000 0.958 238 T CA -0.384 61.343 62.100 -0.623 0.000 1.157 238 T CB 0.025 68.631 68.868 -0.436 0.000 0.898 238 T HN 0.312 nan 8.240 nan 0.000 0.536 239 D N 4.004 124.212 120.400 -0.321 0.000 2.363 239 D HA 0.035 4.675 4.640 0.001 0.000 0.226 239 D C 1.336 177.573 176.300 -0.105 0.000 1.020 239 D CA 0.551 54.481 54.000 -0.116 0.000 0.892 239 D CB 0.292 41.065 40.800 -0.046 0.000 0.900 239 D HN 0.644 nan 8.370 nan 0.000 0.531 240 Q N -0.013 119.685 119.800 -0.171 0.000 2.247 240 Q HA 0.391 4.731 4.340 0.001 0.000 0.204 240 Q C 0.627 176.687 176.000 0.100 0.000 0.872 240 Q CA 0.064 55.847 55.803 -0.032 0.000 0.951 240 Q CB 1.017 29.688 28.738 -0.111 0.000 1.099 240 Q HN 0.160 nan 8.270 nan 0.000 0.501 241 G N 0.845 109.656 108.800 0.020 0.000 2.728 241 G HA2 -0.225 3.735 3.960 0.001 0.000 0.686 241 G HA3 -0.225 3.735 3.960 0.001 0.000 0.686 241 G C -0.661 174.263 174.900 0.041 0.000 1.337 241 G CA -0.811 44.297 45.100 0.014 0.000 0.861 241 G HN 0.196 nan 8.290 nan 0.000 0.597 242 I N 1.145 121.724 120.570 0.015 0.000 2.436 242 I HA 0.434 4.605 4.170 0.001 0.000 0.289 242 I C 0.761 176.857 176.117 -0.035 0.000 1.083 242 I CA 0.481 61.805 61.300 0.040 0.000 1.372 242 I CB 0.855 38.887 38.000 0.054 0.000 1.408 242 I HN 0.410 nan 8.210 nan 0.000 0.516 243 K N 5.589 125.969 120.400 -0.033 0.000 2.482 243 K HA 0.516 4.837 4.320 0.001 0.000 0.251 243 K C -1.164 175.442 176.600 0.010 0.000 0.936 243 K CA -0.953 55.266 56.287 -0.113 0.000 0.791 243 K CB 1.935 34.174 32.500 -0.435 0.000 1.213 243 K HN 0.491 nan 8.250 nan 0.000 0.428 244 N N 2.490 121.191 118.700 0.003 0.000 2.292 244 N HA 0.478 5.218 4.740 0.001 0.000 0.303 244 N C -0.839 174.682 175.510 0.018 0.000 1.140 244 N CA -0.714 52.356 53.050 0.033 0.000 0.788 244 N CB 1.478 39.981 38.487 0.027 0.000 1.361 244 N HN 0.279 nan 8.380 nan 0.000 0.489 245 L N 0.636 121.874 121.223 0.026 0.000 2.307 245 L HA 0.383 4.724 4.340 0.001 0.000 0.282 245 L C 1.171 178.039 176.870 -0.004 0.000 1.051 245 L CA -0.660 54.179 54.840 -0.000 0.000 0.804 245 L CB 1.126 43.173 42.059 -0.019 0.000 1.197 245 L HN 0.604 nan 8.230 nan 0.000 0.431 246 S N 1.582 117.274 115.700 -0.013 0.000 2.584 246 S HA 0.127 4.598 4.470 0.001 0.000 0.270 246 S C 1.252 175.849 174.600 -0.005 0.000 1.346 246 S CA -0.749 57.447 58.200 -0.006 0.000 1.018 246 S CB 1.190 64.385 63.200 -0.009 0.000 0.899 246 S HN 0.361 nan 8.310 nan 0.000 0.542 247 V N 2.269 122.189 119.914 0.009 0.000 2.380 247 V HA -0.165 3.956 4.120 0.001 0.000 0.251 247 V C 2.577 178.670 176.094 -0.002 0.000 1.063 247 V CA 2.450 64.758 62.300 0.013 0.000 1.055 247 V CB -1.356 30.487 31.823 0.033 0.000 0.657 247 V HN 0.879 nan 8.190 nan 0.000 0.455 248 E N -0.053 120.144 120.200 -0.006 0.000 2.072 248 E HA -0.161 4.190 4.350 0.001 0.000 0.191 248 E C 2.046 178.627 176.600 -0.032 0.000 0.985 248 E CA 1.343 57.734 56.400 -0.015 0.000 0.801 248 E CB -0.287 29.406 29.700 -0.011 0.000 0.750 248 E HN 0.587 nan 8.360 nan 0.000 0.452 249 D N -0.029 120.346 120.400 -0.042 0.000 2.123 249 D HA -0.071 4.570 4.640 0.001 0.000 0.200 249 D C 1.879 178.119 176.300 -0.099 0.000 0.976 249 D CA 1.309 55.265 54.000 -0.073 0.000 0.831 249 D CB -0.203 40.550 40.800 -0.079 0.000 0.974 249 D HN 0.175 nan 8.370 nan 0.000 0.469 250 A N 1.388 124.162 122.820 -0.077 0.000 1.908 250 A HA -0.103 4.218 4.320 0.001 0.000 0.218 250 A C 2.337 179.883 177.584 -0.064 0.000 1.181 250 A CA 2.277 54.268 52.037 -0.077 0.000 0.627 250 A CB -0.645 18.334 19.000 -0.036 0.000 0.818 250 A HN 0.244 nan 8.150 nan 0.000 0.445 251 A N -0.350 122.444 122.820 -0.044 0.000 1.898 251 A HA -0.147 4.173 4.320 0.001 0.000 0.216 251 A C 2.265 179.824 177.584 -0.042 0.000 1.181 251 A CA 1.715 53.731 52.037 -0.035 0.000 0.620 251 A CB -0.481 18.505 19.000 -0.023 0.000 0.819 251 A HN 0.594 nan 8.150 nan 0.000 0.442 252 R N -0.250 120.218 120.500 -0.052 0.000 2.062 252 R HA -0.015 4.326 4.340 0.001 0.000 0.231 252 R C 1.961 178.220 176.300 -0.069 0.000 1.136 252 R CA 1.518 57.586 56.100 -0.054 0.000 0.948 252 R CB -0.449 29.818 30.300 -0.056 0.000 0.845 252 R HN 0.476 nan 8.270 nan 0.000 0.430 253 L N 1.140 122.295 121.223 -0.113 0.000 2.131 253 L HA -0.164 4.176 4.340 0.001 0.000 0.210 253 L C 2.745 179.565 176.870 -0.083 0.000 1.092 253 L CA 1.430 56.179 54.840 -0.151 0.000 0.759 253 L CB -0.539 41.324 42.059 -0.328 0.000 0.903 253 L HN 0.396 nan 8.230 nan 0.000 0.435 254 S N 0.716 116.378 115.700 -0.063 0.000 2.407 254 S HA -0.298 4.173 4.470 0.001 0.000 0.235 254 S C 1.793 176.384 174.600 -0.015 0.000 1.036 254 S CA 2.185 60.368 58.200 -0.028 0.000 1.013 254 S CB -0.054 63.130 63.200 -0.026 0.000 0.820 254 S HN 0.716 nan 8.310 nan 0.000 0.476 255 Q N -0.644 119.144 119.800 -0.020 0.000 2.391 255 Q HA 0.378 4.719 4.340 0.001 0.000 0.243 255 Q C 1.821 177.816 176.000 -0.009 0.000 0.874 255 Q CA 0.307 56.103 55.803 -0.011 0.000 0.950 255 Q CB -0.468 28.262 28.738 -0.012 0.000 1.103 255 Q HN 0.492 nan 8.270 nan 0.000 0.544 256 E N 0.807 120.995 120.200 -0.019 0.000 2.106 256 E HA -0.114 4.237 4.350 0.001 0.000 0.192 256 E C -0.209 176.393 176.600 0.004 0.000 0.984 256 E CA 1.393 57.784 56.400 -0.014 0.000 0.806 256 E CB 0.217 29.898 29.700 -0.031 0.000 0.750 256 E HN 0.328 nan 8.360 nan 0.000 0.458 257 D N -1.526 118.881 120.400 0.012 0.000 2.584 257 D HA 0.119 4.759 4.640 0.001 0.000 0.238 257 D C -2.336 174.010 176.300 0.077 0.000 1.302 257 D CA -1.598 52.434 54.000 0.054 0.000 0.884 257 D CB 1.036 41.899 40.800 0.106 0.000 1.456 257 D HN -0.258 nan 8.370 nan 0.000 0.528 258 P HA -0.052 nan 4.420 nan 0.000 0.218 258 P C 0.039 177.386 177.300 0.079 0.000 1.146 258 P CA 0.950 64.082 63.100 0.053 0.000 0.813 258 P CB 0.274 31.991 31.700 0.029 0.000 0.778 259 D N -2.351 118.096 120.400 0.077 0.000 2.587 259 D HA 0.028 4.669 4.640 0.001 0.000 0.233 259 D C 1.126 177.486 176.300 0.100 0.000 1.213 259 D CA -0.352 53.691 54.000 0.071 0.000 0.827 259 D CB -0.509 40.301 40.800 0.017 0.000 1.006 259 D HN 0.250 nan 8.370 nan 0.000 0.490 260 Y N 1.819 122.123 120.300 0.007 0.000 2.070 260 Y HA -0.230 4.320 4.550 0.001 0.000 0.280 260 Y C 2.408 178.307 175.900 -0.002 0.000 1.148 260 Y CA 2.214 60.314 58.100 -0.001 0.000 1.125 260 Y CB -0.209 38.243 38.460 -0.015 0.000 0.975 260 Y HN 0.099 nan 8.280 nan 0.000 0.492 261 G N 0.604 109.332 108.800 -0.121 0.000 2.469 261 G HA2 -0.300 3.660 3.960 0.001 0.000 0.219 261 G HA3 -0.300 3.660 3.960 0.001 0.000 0.219 261 G C 1.630 176.517 174.900 -0.021 0.000 1.150 261 G CA 1.507 46.437 45.100 -0.285 0.000 0.763 261 G HN 0.533 nan 8.290 nan 0.000 0.561 262 I N -0.106 120.524 120.570 0.099 0.000 2.076 262 I HA -0.181 3.990 4.170 0.001 0.000 0.237 262 I C 2.845 179.024 176.117 0.103 0.000 1.059 262 I CA 1.570 62.958 61.300 0.147 0.000 1.317 262 I CB -0.329 37.726 38.000 0.091 0.000 1.037 262 I HN 0.103 nan 8.210 nan 0.000 0.398 263 R N 0.788 121.300 120.500 0.021 0.000 2.094 263 R HA -0.292 4.048 4.340 0.001 0.000 0.239 263 R C 2.058 178.373 176.300 0.024 0.000 1.137 263 R CA 2.629 58.740 56.100 0.018 0.000 0.943 263 R CB -0.508 29.787 30.300 -0.009 0.000 0.850 263 R HN 0.386 nan 8.270 nan 0.000 0.433 264 D N 0.023 120.338 120.400 -0.142 0.000 2.127 264 D HA -0.240 4.401 4.640 0.001 0.000 0.190 264 D C 1.933 178.212 176.300 -0.035 0.000 1.000 264 D CA 1.727 55.616 54.000 -0.184 0.000 0.839 264 D CB -0.215 40.303 40.800 -0.470 0.000 0.955 264 D HN 0.218 nan 8.370 nan 0.000 0.446 265 L N -0.591 120.644 121.223 0.020 0.000 2.012 265 L HA -0.083 4.258 4.340 0.001 0.000 0.210 265 L C 2.165 179.129 176.870 0.157 0.000 1.073 265 L CA 1.802 56.703 54.840 0.103 0.000 0.748 265 L CB -1.160 41.014 42.059 0.191 0.000 0.891 265 L HN 0.205 nan 8.230 nan 0.000 0.431 266 F N 0.579 120.570 119.950 0.068 0.000 2.069 266 F HA -0.258 4.269 4.527 0.001 0.000 0.298 266 F C 2.403 178.248 175.800 0.075 0.000 1.113 266 F CA 2.069 60.123 58.000 0.089 0.000 1.214 266 F CB -0.448 38.605 39.000 0.088 0.000 0.978 266 F HN 0.255 nan 8.300 nan 0.000 0.474 267 N N 0.557 119.462 118.700 0.342 0.000 2.223 267 N HA -0.144 4.597 4.740 0.001 0.000 0.185 267 N C 1.976 177.534 175.510 0.080 0.000 1.016 267 N CA 1.252 54.433 53.050 0.219 0.000 0.863 267 N CB -0.689 37.894 38.487 0.161 0.000 0.983 267 N HN 0.413 nan 8.380 nan 0.000 0.429 268 A N 1.551 124.399 122.820 0.046 0.000 1.858 268 A HA -0.089 4.232 4.320 0.001 0.000 0.216 268 A C 2.339 179.900 177.584 -0.037 0.000 1.190 268 A CA 0.963 52.998 52.037 -0.003 0.000 0.617 268 A CB -0.669 18.329 19.000 -0.003 0.000 0.827 268 A HN 0.190 nan 8.150 nan 0.000 0.443 269 I N -0.341 120.223 120.570 -0.010 0.000 2.226 269 I HA -0.259 3.912 4.170 0.001 0.000 0.245 269 I C 2.876 178.963 176.117 -0.051 0.000 1.100 269 I CA 1.067 62.377 61.300 0.016 0.000 1.374 269 I CB -0.368 37.650 38.000 0.031 0.000 1.057 269 I HN 0.370 nan 8.210 nan 0.000 0.413 270 A N 0.238 122.999 122.820 -0.099 0.000 2.125 270 A HA -0.158 4.163 4.320 0.001 0.000 0.219 270 A C 1.788 179.357 177.584 -0.024 0.000 1.156 270 A CA 1.913 53.919 52.037 -0.051 0.000 0.671 270 A CB -0.860 18.156 19.000 0.026 0.000 0.794 270 A HN 0.536 nan 8.150 nan 0.000 0.459 271 T N -4.912 109.600 114.554 -0.069 0.000 3.308 271 T HA 0.461 4.811 4.350 0.001 0.000 0.270 271 T C 1.058 175.634 174.700 -0.207 0.000 0.992 271 T CA 0.678 62.726 62.100 -0.087 0.000 0.931 271 T CB -0.159 68.686 68.868 -0.037 0.000 1.142 271 T HN 1.520 nan 8.240 nan 0.000 0.525 272 G N 1.709 110.269 108.800 -0.401 0.000 2.212 272 G HA2 -0.327 3.634 3.960 0.001 0.000 0.267 272 G HA3 -0.327 3.634 3.960 0.001 0.000 0.267 272 G C 0.384 174.840 174.900 -0.739 0.000 1.002 272 G CA 0.456 45.086 45.100 -0.784 0.000 0.729 272 G HN 0.610 nan 8.290 nan 0.000 0.517 273 K N 0.446 120.565 120.400 -0.469 0.000 3.129 273 K HA 0.421 4.741 4.320 0.001 0.000 0.241 273 K C 0.185 176.709 176.600 -0.127 0.000 1.239 273 K CA -0.747 55.404 56.287 -0.228 0.000 1.239 273 K CB -0.396 32.039 32.500 -0.108 0.000 1.347 273 K HN 0.387 nan 8.250 nan 0.000 0.435 274 Y N 0.860 121.191 120.300 0.052 0.000 2.865 274 Y HA -0.018 4.532 4.550 0.001 0.000 0.338 274 Y C -1.764 174.183 175.900 0.080 0.000 1.269 274 Y CA -2.121 56.024 58.100 0.076 0.000 1.585 274 Y CB -0.679 37.839 38.460 0.096 0.000 1.224 274 Y HN 0.262 nan 8.280 nan 0.000 0.554 275 P HA 0.195 nan 4.420 nan 0.000 0.275 275 P C -0.352 177.109 177.300 0.269 0.000 1.227 275 P CA -0.328 62.880 63.100 0.181 0.000 0.781 275 P CB 1.423 33.290 31.700 0.278 0.000 0.906 276 S N 1.653 117.387 115.700 0.057 0.000 2.600 276 S HA 0.737 5.207 4.470 0.001 0.000 0.300 276 S C -1.688 172.953 174.600 0.069 0.000 1.087 276 S CA -0.541 57.765 58.200 0.178 0.000 0.965 276 S CB 0.707 63.971 63.200 0.105 0.000 1.089 276 S HN 0.375 nan 8.310 nan 0.000 0.496 277 W N 1.143 122.558 121.300 0.192 0.000 3.256 277 W HA 0.308 4.969 4.660 0.001 0.000 0.324 277 W C -1.025 175.640 176.519 0.242 0.000 1.196 277 W CA -0.559 56.940 57.345 0.257 0.000 1.206 277 W CB 1.934 31.604 29.460 0.350 0.000 1.385 277 W HN 0.447 nan 8.180 nan 0.000 0.522 278 T N 2.882 117.697 114.554 0.435 0.000 2.829 278 T HA 0.370 4.720 4.350 0.001 0.000 0.282 278 T C -0.825 174.083 174.700 0.347 0.000 0.990 278 T CA -0.230 62.046 62.100 0.293 0.000 1.028 278 T CB 1.112 70.091 68.868 0.185 0.000 0.951 278 T HN 0.143 nan 8.240 nan 0.000 0.460 279 F N 3.421 123.427 119.950 0.093 0.000 2.411 279 F HA 0.546 5.074 4.527 0.001 0.000 0.350 279 F C -0.809 174.976 175.800 -0.024 0.000 1.114 279 F CA -0.338 57.779 58.000 0.194 0.000 1.135 279 F CB 0.527 39.733 39.000 0.343 0.000 1.120 279 F HN 0.531 nan 8.300 nan 0.000 0.495 280 Y N 5.047 125.367 120.300 0.033 0.000 2.605 280 Y HA 0.662 5.213 4.550 0.001 0.000 0.343 280 Y C -0.533 175.429 175.900 0.103 0.000 1.036 280 Y CA -1.353 56.825 58.100 0.130 0.000 1.065 280 Y CB 1.898 40.451 38.460 0.154 0.000 1.288 280 Y HN 0.417 nan 8.280 nan 0.000 0.481 281 I N -0.937 119.834 120.570 0.336 0.000 2.619 281 I HA 0.576 4.746 4.170 0.001 0.000 0.292 281 I C -1.395 174.823 176.117 0.168 0.000 1.100 281 I CA -1.055 60.350 61.300 0.175 0.000 1.043 281 I CB 2.277 40.323 38.000 0.076 0.000 1.239 281 I HN 0.480 nan 8.210 nan 0.000 0.420 282 Q N 3.612 123.506 119.800 0.155 0.000 2.278 282 Q HA 0.635 4.975 4.340 0.001 0.000 0.257 282 Q C -1.173 174.939 176.000 0.186 0.000 0.928 282 Q CA -0.776 55.162 55.803 0.225 0.000 0.932 282 Q CB 2.476 31.431 28.738 0.361 0.000 1.221 282 Q HN 0.656 nan 8.270 nan 0.000 0.434 283 V N 4.368 124.353 119.914 0.118 0.000 2.547 283 V HA 0.516 4.637 4.120 0.001 0.000 0.299 283 V C -0.271 175.851 176.094 0.046 0.000 1.040 283 V CA -0.571 61.738 62.300 0.015 0.000 0.913 283 V CB 1.751 33.407 31.823 -0.278 0.000 0.992 283 V HN 0.801 nan 8.190 nan 0.000 0.449 284 M N 4.797 124.400 119.600 0.005 0.000 2.182 284 M HA 0.359 4.839 4.480 0.001 0.000 0.266 284 M C 0.037 176.383 176.300 0.077 0.000 0.989 284 M CA -0.370 54.822 55.300 -0.181 0.000 1.003 284 M CB 1.850 33.882 32.600 -0.946 0.000 1.812 284 M HN 0.905 nan 8.290 nan 0.000 0.472 285 T N 1.145 115.761 114.554 0.103 0.000 2.680 285 T HA 0.170 4.520 4.350 0.001 0.000 0.314 285 T C 0.836 175.758 174.700 0.371 0.000 1.045 285 T CA -0.083 62.118 62.100 0.169 0.000 1.025 285 T CB 0.387 69.316 68.868 0.101 0.000 1.000 285 T HN 0.523 nan 8.240 nan 0.000 0.535 286 F N 1.190 121.205 119.950 0.109 0.000 2.146 286 F HA 0.003 4.531 4.527 0.001 0.000 0.298 286 F C 2.546 178.402 175.800 0.094 0.000 1.096 286 F CA 0.559 58.659 58.000 0.166 0.000 1.275 286 F CB -1.469 37.601 39.000 0.117 0.000 1.008 286 F HN 0.602 nan 8.300 nan 0.000 0.480 287 N N 0.786 119.642 118.700 0.261 0.000 2.013 287 N HA -0.231 4.509 4.740 0.001 0.000 0.195 287 N C 1.810 177.379 175.510 0.099 0.000 1.051 287 N CA 1.822 54.959 53.050 0.144 0.000 0.851 287 N CB -0.794 37.754 38.487 0.101 0.000 1.044 287 N HN 0.469 nan 8.380 nan 0.000 0.422 288 Q N 0.937 120.792 119.800 0.091 0.000 2.234 288 Q HA -0.034 4.306 4.340 0.001 0.000 0.206 288 Q C 2.047 178.047 176.000 -0.001 0.000 0.980 288 Q CA 1.395 57.241 55.803 0.071 0.000 0.869 288 Q CB -0.350 28.462 28.738 0.124 0.000 0.912 288 Q HN 0.346 nan 8.270 nan 0.000 0.436 289 A N 1.368 124.165 122.820 -0.038 0.000 1.978 289 A HA -0.250 4.071 4.320 0.001 0.000 0.220 289 A C 1.821 179.343 177.584 -0.104 0.000 1.170 289 A CA 1.764 53.692 52.037 -0.182 0.000 0.636 289 A CB -0.304 18.642 19.000 -0.091 0.000 0.810 289 A HN 0.432 nan 8.150 nan 0.000 0.448 290 E N -0.924 119.272 120.200 -0.006 0.000 2.030 290 E HA -0.087 4.264 4.350 0.001 0.000 0.189 290 E C 2.300 178.913 176.600 0.021 0.000 0.974 290 E CA 1.500 57.905 56.400 0.008 0.000 0.807 290 E CB -0.297 29.416 29.700 0.022 0.000 0.771 290 E HN 0.750 nan 8.360 nan 0.000 0.451 291 T N -0.468 114.102 114.554 0.028 0.000 2.869 291 T HA -0.223 4.128 4.350 0.001 0.000 0.270 291 T C 0.695 175.396 174.700 0.003 0.000 1.082 291 T CA 0.183 62.288 62.100 0.009 0.000 1.123 291 T CB -0.598 68.279 68.868 0.014 0.000 0.856 291 T HN 0.014 nan 8.240 nan 0.000 0.499 292 F N 4.919 124.786 119.950 -0.139 0.000 2.612 292 F HA 0.182 4.709 4.527 0.001 0.000 0.389 292 F C -1.094 174.569 175.800 -0.228 0.000 1.055 292 F CA -2.474 55.418 58.000 -0.179 0.000 1.232 292 F CB 0.798 39.660 39.000 -0.230 0.000 1.044 292 F HN 0.019 nan 8.300 nan 0.000 0.560 293 P HA -0.089 nan 4.420 nan 0.000 0.236 293 P C -0.476 176.191 177.300 -1.056 0.000 1.172 293 P CA 1.266 63.802 63.100 -0.940 0.000 0.759 293 P CB -0.083 30.909 31.700 -1.180 0.000 0.843 294 F N -1.177 118.552 119.950 -0.369 0.000 2.849 294 F HA 0.386 4.913 4.527 0.001 0.000 0.341 294 F C 0.631 176.590 175.800 0.265 0.000 1.185 294 F CA -1.709 56.279 58.000 -0.020 0.000 1.007 294 F CB -0.459 38.552 39.000 0.018 0.000 1.454 294 F HN -0.388 nan 8.300 nan 0.000 0.518 295 N N 2.115 121.075 118.700 0.435 0.000 2.437 295 N HA 0.302 5.042 4.740 0.001 0.000 0.243 295 N C -2.200 173.333 175.510 0.038 0.000 1.041 295 N CA -2.381 50.782 53.050 0.190 0.000 0.940 295 N CB 0.987 39.572 38.487 0.164 0.000 1.133 295 N HN 0.033 nan 8.380 nan 0.000 0.506 296 P HA -0.111 nan 4.420 nan 0.000 0.218 296 P C 0.012 176.919 177.300 -0.654 0.000 1.146 296 P CA 1.318 63.934 63.100 -0.807 0.000 0.820 296 P CB -0.047 30.846 31.700 -1.344 0.000 0.778 297 F N -1.923 117.991 119.950 -0.060 0.000 2.645 297 F HA 0.202 4.729 4.527 0.001 0.000 0.300 297 F C 0.774 176.558 175.800 -0.027 0.000 1.115 297 F CA -0.952 56.999 58.000 -0.082 0.000 1.355 297 F CB -0.717 38.222 39.000 -0.101 0.000 1.026 297 F HN -0.176 nan 8.300 nan 0.000 0.536 298 D N 1.558 122.008 120.400 0.084 0.000 2.352 298 D HA 0.033 4.673 4.640 0.001 0.000 0.245 298 D C 1.240 177.553 176.300 0.021 0.000 1.224 298 D CA -0.001 54.049 54.000 0.084 0.000 0.879 298 D CB 0.965 41.824 40.800 0.099 0.000 1.057 298 D HN 0.138 nan 8.370 nan 0.000 0.491 299 L N 4.065 125.299 121.223 0.018 0.000 2.349 299 L HA -0.102 4.238 4.340 0.001 0.000 0.220 299 L C 1.934 178.758 176.870 -0.077 0.000 1.130 299 L CA 1.678 56.486 54.840 -0.054 0.000 0.791 299 L CB -0.602 41.446 42.059 -0.019 0.000 0.918 299 L HN 0.570 nan 8.230 nan 0.000 0.444 300 T N -3.310 111.227 114.554 -0.028 0.000 3.312 300 T HA 0.183 4.534 4.350 0.001 0.000 0.251 300 T C 0.444 175.135 174.700 -0.015 0.000 1.012 300 T CA -0.410 61.663 62.100 -0.046 0.000 0.925 300 T CB -0.285 68.584 68.868 0.001 0.000 1.049 300 T HN 0.056 nan 8.240 nan 0.000 0.583 301 K N 1.009 121.385 120.400 -0.040 0.000 2.482 301 K HA 0.675 4.996 4.320 0.001 0.000 0.257 301 K C -0.723 175.888 176.600 0.018 0.000 0.969 301 K CA -0.806 55.497 56.287 0.027 0.000 0.842 301 K CB 2.651 35.197 32.500 0.077 0.000 1.359 301 K HN 0.158 nan 8.250 nan 0.000 0.441 302 V N -2.470 117.534 119.914 0.150 0.000 3.074 302 V HA 0.660 4.780 4.120 0.001 0.000 0.314 302 V C -1.505 174.852 176.094 0.439 0.000 1.117 302 V CA -0.916 61.460 62.300 0.126 0.000 1.014 302 V CB 2.020 33.887 31.823 0.073 0.000 1.057 302 V HN 0.636 nan 8.190 nan 0.000 0.438 303 W N 1.816 123.137 121.300 0.035 0.000 2.283 303 W HA 0.629 5.290 4.660 0.001 0.000 0.317 303 W C -2.521 174.058 176.519 0.101 0.000 1.042 303 W CA -2.615 54.784 57.345 0.090 0.000 1.348 303 W CB 0.317 29.691 29.460 -0.144 0.000 1.216 303 W HN 0.427 nan 8.180 nan 0.000 0.404 304 P HA -0.077 nan 4.420 nan 0.000 0.262 304 P C 0.553 177.979 177.300 0.210 0.000 1.182 304 P CA 0.632 63.908 63.100 0.294 0.000 0.761 304 P CB 0.668 32.523 31.700 0.258 0.000 0.795 305 H N 2.071 121.235 119.070 0.156 0.000 2.521 305 H HA -0.099 4.457 4.556 0.001 0.000 0.286 305 H C 1.753 177.114 175.328 0.055 0.000 1.034 305 H CA 1.150 57.257 56.048 0.099 0.000 1.278 305 H CB -0.018 29.762 29.762 0.029 0.000 1.386 305 H HN 0.425 nan 8.280 nan 0.000 0.567 306 K N 0.153 120.635 120.400 0.137 0.000 2.076 306 K HA -0.053 4.267 4.320 0.001 0.000 0.204 306 K C 0.735 177.296 176.600 -0.065 0.000 1.051 306 K CA 1.269 57.580 56.287 0.040 0.000 0.949 306 K CB 0.183 32.702 32.500 0.031 0.000 0.726 306 K HN 0.407 nan 8.250 nan 0.000 0.443 307 D N -0.255 120.047 120.400 -0.164 0.000 2.327 307 D HA -0.004 4.636 4.640 0.001 0.000 0.205 307 D C -0.217 175.578 176.300 -0.841 0.000 0.989 307 D CA 0.666 54.353 54.000 -0.522 0.000 0.873 307 D CB 0.292 40.683 40.800 -0.681 0.000 0.955 307 D HN 0.194 nan 8.370 nan 0.000 0.515 308 Y N 0.811 121.124 120.300 0.021 0.000 2.563 308 Y HA 0.262 4.812 4.550 0.001 0.000 0.351 308 Y C -2.388 173.535 175.900 0.038 0.000 1.087 308 Y CA -2.468 55.642 58.100 0.016 0.000 1.272 308 Y CB 1.301 39.766 38.460 0.008 0.000 1.095 308 Y HN -0.166 nan 8.280 nan 0.000 0.620 309 P HA 0.099 nan 4.420 nan 0.000 0.271 309 P C -0.095 177.295 177.300 0.150 0.000 1.218 309 P CA -0.080 63.104 63.100 0.139 0.000 0.780 309 P CB 1.535 33.298 31.700 0.106 0.000 0.901 310 L N 2.734 124.040 121.223 0.138 0.000 2.456 310 L HA 0.231 4.572 4.340 0.001 0.000 0.272 310 L C 0.807 177.821 176.870 0.241 0.000 1.189 310 L CA 0.018 54.947 54.840 0.147 0.000 0.846 310 L CB -0.321 41.695 42.059 -0.072 0.000 1.111 310 L HN 0.267 nan 8.230 nan 0.000 0.475 311 I N 4.117 124.882 120.570 0.324 0.000 2.418 311 I HA 0.315 4.486 4.170 0.001 0.000 0.287 311 I C -2.104 174.199 176.117 0.309 0.000 1.008 311 I CA -2.028 59.445 61.300 0.289 0.000 1.104 311 I CB 2.040 40.156 38.000 0.193 0.000 1.264 311 I HN 0.380 nan 8.210 nan 0.000 0.438 312 P HA 0.057 nan 4.420 nan 0.000 0.268 312 P C 0.065 177.235 177.300 -0.217 0.000 1.205 312 P CA 0.113 63.004 63.100 -0.349 0.000 0.771 312 P CB 1.837 33.093 31.700 -0.742 0.000 0.858 313 V N 1.581 121.444 119.914 -0.086 0.000 3.102 313 V HA 0.446 4.566 4.120 0.001 0.000 0.225 313 V C 1.035 177.259 176.094 0.216 0.000 1.301 313 V CA 1.212 63.617 62.300 0.174 0.000 1.308 313 V CB 0.127 32.176 31.823 0.376 0.000 1.129 313 V HN 0.830 nan 8.190 nan 0.000 0.502 314 G N -0.109 108.829 108.800 0.231 0.000 2.570 314 G HA2 0.571 4.532 3.960 0.001 0.000 0.310 314 G HA3 0.571 4.532 3.960 0.001 0.000 0.310 314 G C -1.970 173.000 174.900 0.116 0.000 1.266 314 G CA -0.398 44.751 45.100 0.082 0.000 0.825 314 G HN 0.126 nan 8.290 nan 0.000 0.483 315 K N -0.950 119.427 120.400 -0.038 0.000 2.375 315 K HA 0.778 5.098 4.320 0.001 0.000 0.249 315 K C -1.711 174.953 176.600 0.108 0.000 0.942 315 K CA -0.619 55.721 56.287 0.088 0.000 0.806 315 K CB 1.925 34.449 32.500 0.041 0.000 1.227 315 K HN 0.319 nan 8.250 nan 0.000 0.430 316 L N 3.822 125.186 121.223 0.235 0.000 2.319 316 L HA 0.542 4.882 4.340 0.001 0.000 0.281 316 L C -1.480 175.465 176.870 0.125 0.000 1.005 316 L CA -0.555 54.398 54.840 0.188 0.000 0.828 316 L CB 1.681 43.918 42.059 0.295 0.000 1.227 316 L HN 0.432 nan 8.230 nan 0.000 0.415 317 V N 5.563 125.366 119.914 -0.185 0.000 2.656 317 V HA 0.496 4.616 4.120 0.001 0.000 0.307 317 V C -0.330 175.702 176.094 -0.104 0.000 1.051 317 V CA -0.684 61.527 62.300 -0.149 0.000 0.893 317 V CB 2.227 33.812 31.823 -0.396 0.000 0.999 317 V HN 0.443 nan 8.190 nan 0.000 0.426 318 L N 4.957 126.244 121.223 0.106 0.000 2.295 318 L HA 0.522 4.863 4.340 0.001 0.000 0.281 318 L C 0.580 177.535 176.870 0.142 0.000 1.018 318 L CA -0.114 54.798 54.840 0.120 0.000 0.841 318 L CB 0.933 43.111 42.059 0.198 0.000 1.218 318 L HN 0.919 nan 8.230 nan 0.000 0.424 319 N N 3.129 121.846 118.700 0.029 0.000 2.351 319 N HA 0.206 4.947 4.740 0.001 0.000 0.254 319 N C -0.025 175.504 175.510 0.032 0.000 1.241 319 N CA -0.672 52.288 53.050 -0.152 0.000 0.883 319 N CB 0.946 38.985 38.487 -0.746 0.000 1.202 319 N HN 0.491 nan 8.380 nan 0.000 0.512 320 R N 0.830 121.408 120.500 0.130 0.000 2.603 320 R HA 0.197 4.538 4.340 0.001 0.000 0.280 320 R C -1.600 174.819 176.300 0.199 0.000 1.185 320 R CA -0.404 55.786 56.100 0.151 0.000 1.039 320 R CB 1.093 31.487 30.300 0.157 0.000 1.247 320 R HN 0.173 nan 8.270 nan 0.000 0.413 321 N N 3.539 122.284 118.700 0.074 0.000 2.381 321 N HA 0.312 5.053 4.740 0.001 0.000 0.254 321 N C -2.440 173.234 175.510 0.274 0.000 1.264 321 N CA -1.134 51.945 53.050 0.049 0.000 0.942 321 N CB 0.659 38.908 38.487 -0.396 0.000 1.190 321 N HN 0.331 nan 8.380 nan 0.000 0.495 322 P HA 0.094 nan 4.420 nan 0.000 0.279 322 P C 0.087 177.582 177.300 0.325 0.000 1.252 322 P CA -0.389 62.974 63.100 0.439 0.000 0.811 322 P CB 0.979 32.937 31.700 0.430 0.000 1.035 323 V N -0.101 119.951 119.914 0.230 0.000 2.500 323 V HA 0.033 4.153 4.120 0.001 0.000 0.243 323 V C 0.969 177.190 176.094 0.213 0.000 1.039 323 V CA 1.298 63.721 62.300 0.205 0.000 1.053 323 V CB -0.610 31.292 31.823 0.131 0.000 0.695 323 V HN 0.652 nan 8.190 nan 0.000 0.463 324 N N -1.150 117.670 118.700 0.200 0.000 2.491 324 N HA 0.140 4.881 4.740 0.001 0.000 0.274 324 N C 0.271 175.934 175.510 0.255 0.000 1.023 324 N CA -0.363 52.814 53.050 0.211 0.000 0.902 324 N CB 1.838 40.428 38.487 0.171 0.000 1.267 324 N HN 0.222 nan 8.380 nan 0.000 0.503 325 Y N 4.579 124.987 120.300 0.180 0.000 2.081 325 Y HA -0.297 4.254 4.550 0.001 0.000 0.280 325 Y C 1.780 177.784 175.900 0.174 0.000 1.163 325 Y CA 2.006 60.211 58.100 0.174 0.000 1.135 325 Y CB -0.263 38.286 38.460 0.148 0.000 0.970 325 Y HN 0.676 nan 8.280 nan 0.000 0.498 326 F N 0.261 120.336 119.950 0.208 0.000 2.095 326 F HA -0.256 4.272 4.527 0.001 0.000 0.298 326 F C 2.340 178.150 175.800 0.016 0.000 1.104 326 F CA 2.044 60.110 58.000 0.110 0.000 1.232 326 F CB -0.809 38.271 39.000 0.134 0.000 0.987 326 F HN 0.103 nan 8.300 nan 0.000 0.475 327 A N -0.581 122.364 122.820 0.208 0.000 1.929 327 A HA -0.118 4.202 4.320 0.001 0.000 0.216 327 A C 1.991 179.569 177.584 -0.010 0.000 1.176 327 A CA 1.769 53.862 52.037 0.094 0.000 0.628 327 A CB -0.589 18.507 19.000 0.160 0.000 0.816 327 A HN 0.565 nan 8.150 nan 0.000 0.444 328 E N -1.447 118.763 120.200 0.017 0.000 2.431 328 E HA 0.149 4.499 4.350 0.001 0.000 0.200 328 E C 1.242 177.852 176.600 0.017 0.000 0.995 328 E CA 0.377 56.829 56.400 0.086 0.000 0.915 328 E CB 0.587 30.427 29.700 0.233 0.000 0.930 328 E HN 0.390 nan 8.360 nan 0.000 0.496 329 V N 0.070 119.844 119.914 -0.235 0.000 3.240 329 V HA -0.056 4.064 4.120 0.001 0.000 0.218 329 V C 1.883 177.727 176.094 -0.415 0.000 1.190 329 V CA 0.605 62.660 62.300 -0.408 0.000 1.280 329 V CB -0.084 31.227 31.823 -0.854 0.000 1.244 329 V HN 0.002 nan 8.190 nan 0.000 0.512 330 E N 0.813 120.671 120.200 -0.571 0.000 2.187 330 E HA -0.264 4.086 4.350 0.001 0.000 0.199 330 E C 2.037 178.408 176.600 -0.381 0.000 1.004 330 E CA 1.789 57.967 56.400 -0.370 0.000 0.813 330 E CB -0.147 29.373 29.700 -0.300 0.000 0.736 330 E HN 0.616 nan 8.360 nan 0.000 0.468 331 Q N -0.638 118.904 119.800 -0.431 0.000 2.408 331 Q HA 0.143 4.484 4.340 0.001 0.000 0.205 331 Q C 0.487 176.342 176.000 -0.243 0.000 0.919 331 Q CA -0.241 55.350 55.803 -0.353 0.000 0.932 331 Q CB 0.330 28.859 28.738 -0.347 0.000 1.058 331 Q HN 0.339 nan 8.270 nan 0.000 0.517 332 I N 1.130 121.563 120.570 -0.228 0.000 2.692 332 I HA 0.051 4.222 4.170 0.001 0.000 0.284 332 I C -0.665 175.237 176.117 -0.359 0.000 1.159 332 I CA 0.047 61.175 61.300 -0.286 0.000 1.423 332 I CB 0.605 38.443 38.000 -0.270 0.000 1.380 332 I HN -0.060 nan 8.210 nan 0.000 0.580 333 A N 7.385 129.880 122.820 -0.542 0.000 2.359 333 A HA 0.697 5.017 4.320 0.001 0.000 0.303 333 A C -1.368 175.872 177.584 -0.572 0.000 1.066 333 A CA -0.425 51.244 52.037 -0.613 0.000 0.730 333 A CB 0.561 18.953 19.000 -1.013 0.000 1.211 333 A HN 0.555 nan 8.150 nan 0.000 0.439 334 F N 1.491 121.435 119.950 -0.011 0.000 2.458 334 F HA 0.449 4.976 4.527 0.001 0.000 0.336 334 F C -0.102 175.808 175.800 0.183 0.000 1.114 334 F CA -0.364 57.652 58.000 0.026 0.000 0.987 334 F CB 2.127 41.088 39.000 -0.065 0.000 1.130 334 F HN 0.447 nan 8.300 nan 0.000 0.458 335 D N 5.183 125.708 120.400 0.209 0.000 2.471 335 D HA 0.219 4.860 4.640 0.001 0.000 0.245 335 D C -2.053 174.218 176.300 -0.048 0.000 1.116 335 D CA -1.400 52.665 54.000 0.108 0.000 0.853 335 D CB 2.195 43.117 40.800 0.204 0.000 1.123 335 D HN 0.170 nan 8.370 nan 0.000 0.540 336 P HA -0.137 nan 4.420 nan 0.000 0.221 336 P C 1.213 178.517 177.300 0.007 0.000 1.145 336 P CA 0.956 63.961 63.100 -0.157 0.000 0.795 336 P CB 0.289 31.791 31.700 -0.330 0.000 0.775 337 S N -1.571 114.134 115.700 0.008 0.000 2.453 337 S HA -0.069 4.402 4.470 0.001 0.000 0.231 337 S C 0.861 175.505 174.600 0.073 0.000 1.005 337 S CA 0.263 58.498 58.200 0.057 0.000 0.949 337 S CB -1.254 61.983 63.200 0.062 0.000 0.774 337 S HN 0.290 nan 8.310 nan 0.000 0.510 338 N N 1.963 120.709 118.700 0.077 0.000 2.454 338 N HA 0.225 4.965 4.740 0.001 0.000 0.285 338 N C -0.978 174.622 175.510 0.150 0.000 1.233 338 N CA 0.256 53.356 53.050 0.084 0.000 1.036 338 N CB -0.175 38.351 38.487 0.065 0.000 1.423 338 N HN 0.363 nan 8.380 nan 0.000 0.495 339 M N 2.861 122.501 119.600 0.068 0.000 2.142 339 M HA 0.379 4.859 4.480 0.001 0.000 0.299 339 M C -2.380 173.834 176.300 -0.144 0.000 0.960 339 M CA -1.820 53.455 55.300 -0.042 0.000 0.920 339 M CB 2.206 34.799 32.600 -0.012 0.000 1.541 339 M HN 0.179 nan 8.290 nan 0.000 0.429 340 P HA 0.414 nan 4.420 nan 0.000 0.276 340 P C -2.789 174.372 177.300 -0.231 0.000 1.261 340 P CA -1.509 61.454 63.100 -0.228 0.000 0.800 340 P CB -0.643 30.897 31.700 -0.267 0.000 1.066 341 P HA 0.057 nan 4.420 nan 0.000 0.261 341 P C 0.984 178.203 177.300 -0.134 0.000 1.173 341 P CA 1.568 64.603 63.100 -0.109 0.000 0.760 341 P CB -0.300 31.355 31.700 -0.074 0.000 0.783 342 G N 2.411 111.160 108.800 -0.085 0.000 2.307 342 G HA2 -0.175 3.785 3.960 0.001 0.000 0.210 342 G HA3 -0.175 3.785 3.960 0.001 0.000 0.210 342 G C -0.089 174.775 174.900 -0.060 0.000 1.005 342 G CA -0.367 44.699 45.100 -0.057 0.000 0.634 342 G HN 0.484 nan 8.290 nan 0.000 0.496 343 I N 1.422 121.905 120.570 -0.144 0.000 2.466 343 I HA 0.643 4.814 4.170 0.001 0.000 0.289 343 I C -0.112 175.988 176.117 -0.028 0.000 1.026 343 I CA -0.653 60.577 61.300 -0.116 0.000 1.078 343 I CB 2.012 39.770 38.000 -0.404 0.000 1.249 343 I HN 0.164 nan 8.210 nan 0.000 0.429 344 E N 2.981 123.237 120.200 0.094 0.000 2.446 344 E HA 0.789 5.140 4.350 0.001 0.000 0.267 344 E C -0.678 176.071 176.600 0.248 0.000 0.955 344 E CA -1.024 55.455 56.400 0.132 0.000 0.842 344 E CB 1.983 31.746 29.700 0.105 0.000 1.504 344 E HN 0.599 nan 8.360 nan 0.000 0.438 345 A N 0.561 123.491 122.820 0.184 0.000 2.388 345 A HA 0.705 5.025 4.320 0.001 0.000 0.280 345 A C -0.161 177.483 177.584 0.101 0.000 1.377 345 A CA 0.195 52.320 52.037 0.147 0.000 0.863 345 A CB 0.688 19.721 19.000 0.055 0.000 1.416 345 A HN 0.481 nan 8.150 nan 0.000 0.517 346 S N -2.263 113.431 115.700 -0.011 0.000 2.625 346 S HA 0.604 5.074 4.470 0.001 0.000 0.271 346 S C -2.868 171.600 174.600 -0.220 0.000 1.161 346 S CA -0.862 57.315 58.200 -0.039 0.000 0.820 346 S CB 1.147 64.375 63.200 0.046 0.000 1.137 346 S HN 0.240 nan 8.310 nan 0.000 0.470 347 P HA 0.121 nan 4.420 nan 0.000 0.251 347 P C -0.440 176.655 177.300 -0.341 0.000 1.251 347 P CA 0.375 63.198 63.100 -0.461 0.000 0.763 347 P CB -0.526 30.779 31.700 -0.660 0.000 1.067 348 D N 0.355 120.613 120.400 -0.236 0.000 2.401 348 D HA -0.015 4.625 4.640 0.001 0.000 0.254 348 D C 1.135 177.392 176.300 -0.072 0.000 1.192 348 D CA 0.279 54.245 54.000 -0.055 0.000 0.885 348 D CB 0.746 41.522 40.800 -0.040 0.000 1.147 348 D HN -0.066 nan 8.370 nan 0.000 0.478 349 K N 3.160 123.555 120.400 -0.007 0.000 2.032 349 K HA -0.122 4.198 4.320 0.001 0.000 0.209 349 K C 1.995 178.583 176.600 -0.019 0.000 1.048 349 K CA 1.166 57.451 56.287 -0.002 0.000 0.927 349 K CB -0.004 32.525 32.500 0.048 0.000 0.712 349 K HN 0.531 nan 8.250 nan 0.000 0.441 350 M N 0.351 119.956 119.600 0.009 0.000 2.213 350 M HA -0.138 4.342 4.480 0.001 0.000 0.263 350 M C 2.213 178.411 176.300 -0.171 0.000 1.062 350 M CA 1.128 56.428 55.300 -0.001 0.000 1.105 350 M CB -0.694 31.981 32.600 0.125 0.000 1.385 350 M HN 0.174 nan 8.290 nan 0.000 0.417 351 L N 0.597 121.618 121.223 -0.336 0.000 2.095 351 L HA -0.090 4.250 4.340 0.001 0.000 0.204 351 L C 2.434 179.144 176.870 -0.266 0.000 1.080 351 L CA 1.638 56.133 54.840 -0.574 0.000 0.759 351 L CB -0.670 40.991 42.059 -0.663 0.000 0.914 351 L HN 0.213 nan 8.230 nan 0.000 0.439 352 Q N -0.041 119.660 119.800 -0.166 0.000 2.061 352 Q HA -0.122 4.218 4.340 0.001 0.000 0.204 352 Q C 2.075 178.051 176.000 -0.041 0.000 0.984 352 Q CA 1.711 57.459 55.803 -0.091 0.000 0.846 352 Q CB -0.884 27.806 28.738 -0.079 0.000 0.902 352 Q HN 0.653 nan 8.270 nan 0.000 0.421 353 G N 0.441 109.219 108.800 -0.036 0.000 2.471 353 G HA2 -0.216 3.744 3.960 0.001 0.000 0.219 353 G HA3 -0.216 3.744 3.960 0.001 0.000 0.219 353 G C 1.531 176.457 174.900 0.043 0.000 1.125 353 G CA 0.134 45.245 45.100 0.018 0.000 0.775 353 G HN 0.227 nan 8.290 nan 0.000 0.548 354 R N -0.554 119.937 120.500 -0.016 0.000 2.200 354 R HA 0.253 4.593 4.340 0.001 0.000 0.208 354 R C 2.258 178.609 176.300 0.085 0.000 1.033 354 R CA -0.012 56.122 56.100 0.057 0.000 1.000 354 R CB -0.176 30.091 30.300 -0.055 0.000 0.906 354 R HN 0.323 nan 8.270 nan 0.000 0.462 355 L N -0.299 120.947 121.223 0.039 0.000 2.353 355 L HA -0.156 4.185 4.340 0.001 0.000 0.220 355 L C 1.822 178.785 176.870 0.155 0.000 1.133 355 L CA 1.065 55.943 54.840 0.063 0.000 0.798 355 L CB -0.190 41.898 42.059 0.048 0.000 0.922 355 L HN 0.198 nan 8.230 nan 0.000 0.445 356 F N -0.281 119.681 119.950 0.020 0.000 2.490 356 F HA 0.254 4.782 4.527 0.001 0.000 0.280 356 F C 2.376 178.182 175.800 0.010 0.000 1.030 356 F CA 0.521 58.530 58.000 0.016 0.000 1.367 356 F CB -0.303 38.693 39.000 -0.006 0.000 1.131 356 F HN -0.112 nan 8.300 nan 0.000 0.632 357 A N 0.618 123.332 122.820 -0.177 0.000 1.903 357 A HA -0.252 4.069 4.320 0.001 0.000 0.219 357 A C 1.986 179.295 177.584 -0.459 0.000 1.191 357 A CA 2.372 54.176 52.037 -0.388 0.000 0.638 357 A CB -1.631 17.217 19.000 -0.253 0.000 0.823 357 A HN 0.568 nan 8.150 nan 0.000 0.451 358 Y N -0.101 119.963 120.300 -0.393 0.000 2.070 358 Y HA -0.077 4.473 4.550 0.001 0.000 0.279 358 Y C 0.059 175.562 175.900 -0.661 0.000 1.134 358 Y CA 1.830 59.613 58.100 -0.529 0.000 1.113 358 Y CB -1.902 36.367 38.460 -0.318 0.000 0.981 358 Y HN 0.253 nan 8.280 nan 0.000 0.487 359 P HA -0.194 nan 4.420 nan 0.000 0.216 359 P C 1.333 178.537 177.300 -0.160 0.000 1.150 359 P CA 2.230 65.331 63.100 0.002 0.000 0.843 359 P CB -0.094 31.677 31.700 0.119 0.000 0.787 360 D N -1.365 118.824 120.400 -0.352 0.000 2.117 360 D HA -0.159 4.481 4.640 0.001 0.000 0.197 360 D C 1.838 177.950 176.300 -0.312 0.000 0.987 360 D CA 1.559 55.320 54.000 -0.399 0.000 0.829 360 D CB -0.329 39.942 40.800 -0.881 0.000 0.961 360 D HN 0.054 nan 8.370 nan 0.000 0.460 361 T N -1.179 113.131 114.554 -0.406 0.000 2.951 361 T HA -0.101 4.249 4.350 0.001 0.000 0.268 361 T C 1.663 176.240 174.700 -0.206 0.000 1.073 361 T CA 1.145 63.062 62.100 -0.306 0.000 1.134 361 T CB -0.339 68.301 68.868 -0.381 0.000 0.884 361 T HN 0.332 nan 8.240 nan 0.000 0.479 362 H N -0.015 118.849 119.070 -0.345 0.000 2.389 362 H HA 0.109 4.665 4.556 0.001 0.000 0.299 362 H C 2.576 177.576 175.328 -0.545 0.000 1.081 362 H CA 0.862 56.533 56.048 -0.627 0.000 1.345 362 H CB 0.147 29.119 29.762 -1.316 0.000 1.393 362 H HN 0.213 nan 8.280 nan 0.000 0.520 363 R N -0.516 119.869 120.500 -0.192 0.000 2.237 363 R HA -0.133 4.207 4.340 0.001 0.000 0.219 363 R C 1.798 178.114 176.300 0.026 0.000 1.080 363 R CA 1.299 57.403 56.100 0.006 0.000 0.995 363 R CB -0.032 30.314 30.300 0.077 0.000 0.875 363 R HN 0.513 nan 8.270 nan 0.000 0.462 364 H N -0.058 118.958 119.070 -0.089 0.000 2.361 364 H HA 0.119 4.675 4.556 0.001 0.000 0.308 364 H C 2.164 177.460 175.328 -0.054 0.000 1.053 364 H CA 0.871 56.882 56.048 -0.061 0.000 1.377 364 H CB 0.193 29.912 29.762 -0.072 0.000 1.434 364 H HN -0.119 nan 8.280 nan 0.000 0.548 365 R N -0.138 120.331 120.500 -0.053 0.000 2.073 365 R HA -0.062 4.279 4.340 0.001 0.000 0.234 365 R C 1.629 177.858 176.300 -0.119 0.000 1.134 365 R CA 2.054 58.096 56.100 -0.097 0.000 0.952 365 R CB -0.009 30.305 30.300 0.023 0.000 0.850 365 R HN 0.425 nan 8.270 nan 0.000 0.433 366 L N -2.064 119.096 121.223 -0.105 0.000 2.349 366 L HA 0.388 4.728 4.340 0.001 0.000 0.200 366 L C 0.826 177.684 176.870 -0.021 0.000 1.064 366 L CA 0.286 55.086 54.840 -0.067 0.000 0.821 366 L CB 0.570 42.587 42.059 -0.070 0.000 1.027 366 L HN 0.401 nan 8.230 nan 0.000 0.476 367 G N -1.344 107.458 108.800 0.003 0.000 2.333 367 G HA2 0.036 3.996 3.960 0.001 0.000 0.330 367 G HA3 0.036 3.996 3.960 0.001 0.000 0.330 367 G C -2.725 172.260 174.900 0.141 0.000 1.465 367 G CA -0.697 44.426 45.100 0.040 0.000 0.996 367 G HN -0.272 nan 8.290 nan 0.000 0.655 368 P HA -0.071 nan 4.420 nan 0.000 0.216 368 P C 1.019 178.358 177.300 0.065 0.000 1.153 368 P CA 1.126 64.294 63.100 0.113 0.000 0.858 368 P CB 0.156 31.879 31.700 0.039 0.000 0.789 369 N N -0.782 117.876 118.700 -0.071 0.000 2.455 369 N HA 0.030 4.770 4.740 0.001 0.000 0.258 369 N C 0.851 176.212 175.510 -0.249 0.000 1.158 369 N CA -0.157 52.691 53.050 -0.337 0.000 0.893 369 N CB -0.647 37.492 38.487 -0.579 0.000 1.173 369 N HN 0.382 nan 8.380 nan 0.000 0.503 370 Y N -1.277 118.948 120.300 -0.125 0.000 2.483 370 Y HA 0.040 4.590 4.550 0.001 0.000 0.291 370 Y C 1.340 177.205 175.900 -0.058 0.000 1.143 370 Y CA 0.577 58.625 58.100 -0.087 0.000 1.289 370 Y CB -0.397 38.012 38.460 -0.086 0.000 0.983 370 Y HN 0.004 nan 8.280 nan 0.000 0.556 371 L N 0.453 121.345 121.223 -0.552 0.000 2.675 371 L HA -0.010 4.331 4.340 0.001 0.000 0.239 371 L C 1.574 178.468 176.870 0.040 0.000 1.151 371 L CA 0.536 55.176 54.840 -0.333 0.000 0.905 371 L CB -0.581 41.248 42.059 -0.385 0.000 1.057 371 L HN 0.503 nan 8.230 nan 0.000 0.435 372 H N -0.917 118.080 119.070 -0.122 0.000 2.604 372 H HA 0.211 4.768 4.556 0.001 0.000 0.273 372 H C 0.869 176.176 175.328 -0.036 0.000 0.971 372 H CA -0.517 55.493 56.048 -0.063 0.000 1.249 372 H CB 0.815 30.551 29.762 -0.044 0.000 1.449 372 H HN 0.164 nan 8.280 nan 0.000 0.512 373 I N 3.721 124.349 120.570 0.097 0.000 2.742 373 I HA -0.105 4.065 4.170 0.001 0.000 0.287 373 I C -1.407 174.726 176.117 0.027 0.000 1.186 373 I CA -1.247 60.083 61.300 0.049 0.000 1.417 373 I CB 0.526 38.540 38.000 0.024 0.000 1.377 373 I HN 0.013 nan 8.210 nan 0.000 0.556 374 P HA -0.302 nan 4.420 nan 0.000 0.218 374 P C 1.715 179.035 177.300 0.034 0.000 1.132 374 P CA 1.865 64.960 63.100 -0.008 0.000 0.968 374 P CB -0.219 31.450 31.700 -0.052 0.000 0.783 375 V N -1.617 118.310 119.914 0.021 0.000 2.370 375 V HA -0.273 3.848 4.120 0.001 0.000 0.252 375 V C 1.843 178.001 176.094 0.106 0.000 1.068 375 V CA 2.493 64.842 62.300 0.082 0.000 1.061 375 V CB -1.580 30.267 31.823 0.039 0.000 0.656 375 V HN 0.128 nan 8.190 nan 0.000 0.455 376 N N -0.741 117.970 118.700 0.018 0.000 2.405 376 N HA 0.059 4.799 4.740 0.001 0.000 0.175 376 N C 0.903 176.420 175.510 0.011 0.000 1.051 376 N CA 0.783 53.806 53.050 -0.045 0.000 0.899 376 N CB -0.259 38.181 38.487 -0.077 0.000 1.000 376 N HN 0.590 nan 8.380 nan 0.000 0.451 377 C N 4.865 124.207 119.300 0.071 0.000 2.634 377 C HA 0.134 4.594 4.460 0.001 0.000 0.418 377 C C -1.776 173.316 174.990 0.170 0.000 1.373 377 C CA -1.176 57.889 59.018 0.078 0.000 1.756 377 C CB -0.050 27.726 27.740 0.059 0.000 2.589 377 C HN 0.251 nan 8.230 nan 0.000 0.602 378 P HA 0.100 nan 4.420 nan 0.000 0.220 378 P C 0.200 177.513 177.300 0.021 0.000 1.806 378 P CA 0.028 63.162 63.100 0.055 0.000 0.976 378 P CB -0.740 30.948 31.700 -0.021 0.000 1.952 379 Y N 0.587 120.912 120.300 0.040 0.000 2.365 379 Y HA -0.116 4.434 4.550 0.001 0.000 0.287 379 Y C 1.495 177.378 175.900 -0.029 0.000 1.162 379 Y CA 0.789 58.867 58.100 -0.035 0.000 1.260 379 Y CB -0.881 37.517 38.460 -0.104 0.000 0.976 379 Y HN -0.081 nan 8.280 nan 0.000 0.548 380 R N 1.246 121.494 120.500 -0.420 0.000 2.335 380 R HA 0.461 4.801 4.340 0.001 0.000 0.223 380 R C 0.190 176.425 176.300 -0.109 0.000 0.940 380 R CA 0.594 56.546 56.100 -0.247 0.000 1.086 380 R CB -0.223 29.873 30.300 -0.340 0.000 1.073 380 R HN 0.513 nan 8.270 nan 0.000 0.504 381 A N 0.975 123.748 122.820 -0.077 0.000 2.486 381 A HA 0.740 5.060 4.320 0.001 0.000 0.277 381 A C -0.885 176.675 177.584 -0.040 0.000 1.282 381 A CA -0.691 51.313 52.037 -0.055 0.000 0.784 381 A CB 1.296 20.260 19.000 -0.060 0.000 1.350 381 A HN 0.105 nan 8.150 nan 0.000 0.454 382 R N -0.038 120.434 120.500 -0.046 0.000 2.576 382 R HA 0.492 4.832 4.340 0.001 0.000 0.283 382 R C -1.949 174.314 176.300 -0.062 0.000 1.493 382 R CA -0.188 55.882 56.100 -0.049 0.000 1.170 382 R CB 0.353 30.625 30.300 -0.047 0.000 1.189 382 R HN 0.446 nan 8.270 nan 0.000 0.542 383 V N 3.144 123.019 119.914 -0.065 0.000 2.479 383 V HA 0.561 4.681 4.120 0.001 0.000 0.281 383 V C 0.171 176.208 176.094 -0.095 0.000 1.031 383 V CA 0.520 62.775 62.300 -0.076 0.000 1.038 383 V CB 0.899 32.680 31.823 -0.070 0.000 0.981 383 V HN 0.830 nan 8.190 nan 0.000 0.478 384 A N 5.080 127.830 122.820 -0.118 0.000 2.611 384 A HA 0.724 5.044 4.320 0.001 0.000 0.282 384 A C -0.357 177.082 177.584 -0.240 0.000 1.114 384 A CA -0.726 51.212 52.037 -0.166 0.000 0.800 384 A CB 0.797 19.707 19.000 -0.151 0.000 1.325 384 A HN 0.907 nan 8.150 nan 0.000 0.411 385 N N -0.142 118.386 118.700 -0.286 0.000 3.600 385 N HA 0.518 5.259 4.740 0.001 0.000 0.351 385 N C -0.494 174.663 175.510 -0.589 0.000 1.614 385 N CA -0.521 52.303 53.050 -0.377 0.000 0.664 385 N CB 0.362 38.768 38.487 -0.135 0.000 2.485 385 N HN 0.220 nan 8.380 nan 0.000 0.629 386 Y N -0.716 119.558 120.300 -0.043 0.000 2.716 386 Y HA 0.420 4.970 4.550 0.001 0.000 0.260 386 Y C -0.337 175.576 175.900 0.021 0.000 1.141 386 Y CA -0.533 57.566 58.100 -0.002 0.000 1.168 386 Y CB 0.450 38.922 38.460 0.020 0.000 1.189 386 Y HN 0.194 nan 8.280 nan 0.000 0.549 387 Q N 1.286 121.139 119.800 0.087 0.000 2.230 387 Q HA 0.630 4.970 4.340 0.001 0.000 0.253 387 Q C -0.248 175.787 176.000 0.059 0.000 0.919 387 Q CA -0.777 55.072 55.803 0.076 0.000 0.908 387 Q CB 1.771 30.539 28.738 0.050 0.000 1.245 387 Q HN 0.157 nan 8.270 nan 0.000 0.437 388 R N 1.333 121.870 120.500 0.062 0.000 2.781 388 R HA 0.389 4.729 4.340 0.001 0.000 0.269 388 R C -0.813 175.514 176.300 0.044 0.000 1.025 388 R CA -0.750 55.382 56.100 0.054 0.000 0.914 388 R CB 0.884 31.219 30.300 0.059 0.000 1.236 388 R HN 0.704 nan 8.270 nan 0.000 0.465 389 D N -0.361 120.063 120.400 0.041 0.000 3.605 389 D HA -0.095 4.545 4.640 0.001 0.000 0.258 389 D C 0.200 176.507 176.300 0.012 0.000 1.916 389 D CA 2.247 56.265 54.000 0.030 0.000 1.155 389 D CB -0.764 40.053 40.800 0.028 0.000 0.854 389 D HN 0.938 nan 8.370 nan 0.000 1.047 390 G N -1.348 107.455 108.800 0.006 0.000 2.784 390 G HA2 0.250 4.210 3.960 0.001 0.000 0.686 390 G HA3 0.250 4.210 3.960 0.001 0.000 0.686 390 G C -2.888 172.002 174.900 -0.016 0.000 1.156 390 G CA -0.433 44.661 45.100 -0.011 0.000 0.757 390 G HN 0.516 nan 8.290 nan 0.000 0.642 391 P HA 0.256 nan 4.420 nan 0.000 0.266 391 P C 0.795 178.083 177.300 -0.020 0.000 1.193 391 P CA 0.282 63.376 63.100 -0.010 0.000 0.770 391 P CB 0.362 32.057 31.700 -0.008 0.000 0.836 392 M N -1.149 118.449 119.600 -0.003 0.000 2.516 392 M HA -0.169 4.312 4.480 0.001 0.000 0.183 392 M C -0.116 176.190 176.300 0.010 0.000 0.928 392 M CA 0.356 55.661 55.300 0.008 0.000 0.573 392 M CB -2.472 30.131 32.600 0.005 0.000 1.126 392 M HN 0.490 nan 8.290 nan 0.000 0.859 393 C N 2.557 121.877 119.300 0.034 0.000 2.256 393 C HA 0.566 5.026 4.460 0.001 0.000 0.333 393 C C 0.850 175.931 174.990 0.151 0.000 1.183 393 C CA -0.529 58.542 59.018 0.089 0.000 1.692 393 C CB -0.085 27.697 27.740 0.070 0.000 2.274 393 C HN 0.654 nan 8.230 nan 0.000 0.509 394 M N 3.907 123.681 119.600 0.291 0.000 2.116 394 M HA 0.426 4.906 4.480 0.001 0.000 0.235 394 M C 0.828 177.146 176.300 0.030 0.000 1.193 394 M CA 0.819 56.207 55.300 0.146 0.000 0.959 394 M CB 0.119 32.802 32.600 0.139 0.000 1.313 394 M HN 0.859 nan 8.290 nan 0.000 0.530 395 Q N 0.383 120.153 119.800 -0.049 0.000 1.036 395 Q HA -0.215 4.125 4.340 0.001 0.000 0.331 395 Q C -0.083 175.893 176.000 -0.039 0.000 1.034 395 Q CA 1.779 57.530 55.803 -0.087 0.000 0.584 395 Q CB -1.495 27.128 28.738 -0.191 0.000 4.823 395 Q HN 0.959 nan 8.270 nan 0.000 0.458 396 D N 0.058 120.432 120.400 -0.044 0.000 2.440 396 D HA 0.185 4.826 4.640 0.001 0.000 0.216 396 D C 0.324 176.617 176.300 -0.010 0.000 1.150 396 D CA 0.494 54.480 54.000 -0.022 0.000 0.832 396 D CB -0.194 40.589 40.800 -0.029 0.000 0.992 396 D HN 0.557 nan 8.370 nan 0.000 0.502 397 N N 1.305 120.005 118.700 -0.001 0.000 2.714 397 N HA -0.299 4.442 4.740 0.001 0.000 0.250 397 N C -0.170 175.339 175.510 -0.001 0.000 1.117 397 N CA 1.298 54.361 53.050 0.023 0.000 0.719 397 N CB -1.361 37.146 38.487 0.034 0.000 1.081 397 N HN 0.490 nan 8.380 nan 0.000 0.557 398 Q N -3.429 116.354 119.800 -0.027 0.000 2.465 398 Q HA -0.179 4.162 4.340 0.001 0.000 0.248 398 Q C 0.886 176.867 176.000 -0.032 0.000 0.819 398 Q CA 1.787 57.564 55.803 -0.043 0.000 1.219 398 Q CB -1.401 27.305 28.738 -0.054 0.000 1.472 398 Q HN 1.078 nan 8.270 nan 0.000 0.630 399 G N -1.286 107.502 108.800 -0.021 0.000 2.582 399 G HA2 -0.290 3.670 3.960 0.001 0.000 0.288 399 G HA3 -0.290 3.670 3.960 0.001 0.000 0.288 399 G C 0.271 175.166 174.900 -0.008 0.000 1.247 399 G CA -0.024 45.067 45.100 -0.014 0.000 0.972 399 G HN 0.991 nan 8.290 nan 0.000 0.557 400 G N 0.050 108.845 108.800 -0.008 0.000 4.464 400 G HA2 0.758 4.718 3.960 0.001 0.000 0.297 400 G HA3 0.758 4.718 3.960 0.001 0.000 0.297 400 G C 0.186 175.082 174.900 -0.008 0.000 1.342 400 G CA 1.258 46.355 45.100 -0.005 0.000 1.335 400 G HN 1.679 nan 8.290 nan 0.000 0.609 401 A N 1.325 124.141 122.820 -0.006 0.000 2.294 401 A HA 0.888 5.208 4.320 0.001 0.000 0.330 401 A C -2.342 175.254 177.584 0.020 0.000 1.133 401 A CA -1.475 50.558 52.037 -0.007 0.000 0.836 401 A CB 0.864 19.845 19.000 -0.032 0.000 1.190 401 A HN 0.285 nan 8.150 nan 0.000 0.492 402 P HA 0.077 nan 4.420 nan 0.000 0.264 402 P C -0.245 177.161 177.300 0.177 0.000 1.183 402 P CA 0.339 63.480 63.100 0.067 0.000 0.763 402 P CB 0.148 31.837 31.700 -0.018 0.000 0.807 403 N N 1.409 120.281 118.700 0.287 0.000 2.389 403 N HA 0.172 4.912 4.740 0.001 0.000 0.260 403 N C -0.886 174.894 175.510 0.450 0.000 1.191 403 N CA -0.708 52.567 53.050 0.375 0.000 0.885 403 N CB -0.073 38.557 38.487 0.238 0.000 1.162 403 N HN 0.382 nan 8.380 nan 0.000 0.512 404 Y N -2.984 117.440 120.300 0.207 0.000 2.441 404 Y HA 0.553 5.104 4.550 0.001 0.000 0.334 404 Y C -2.006 173.709 175.900 -0.309 0.000 1.061 404 Y CA -1.867 56.193 58.100 -0.066 0.000 1.032 404 Y CB 0.598 39.055 38.460 -0.005 0.000 1.266 404 Y HN -0.030 nan 8.280 nan 0.000 0.441 405 Y N 6.170 126.039 120.300 -0.718 0.000 2.364 405 Y HA 0.766 5.316 4.550 0.001 0.000 0.340 405 Y C -2.362 173.398 175.900 -0.233 0.000 0.975 405 Y CA -2.770 54.902 58.100 -0.713 0.000 1.089 405 Y CB 1.564 39.400 38.460 -1.039 0.000 1.192 405 Y HN 0.756 nan 8.280 nan 0.000 0.454 406 P HA 0.441 nan 4.420 nan 0.000 0.282 406 P C -1.780 175.366 177.300 -0.256 0.000 1.287 406 P CA -0.588 62.135 63.100 -0.628 0.000 0.792 406 P CB 1.454 32.792 31.700 -0.603 0.000 1.163 407 N N -3.234 115.349 118.700 -0.194 0.000 2.745 407 N HA 0.229 4.970 4.740 0.001 0.000 0.256 407 N C -1.340 174.164 175.510 -0.010 0.000 1.268 407 N CA -0.814 52.178 53.050 -0.097 0.000 0.887 407 N CB 0.513 38.727 38.487 -0.455 0.000 1.575 407 N HN 0.101 nan 8.380 nan 0.000 0.496 408 S N 0.425 116.112 115.700 -0.023 0.000 2.738 408 S HA 0.365 4.835 4.470 0.001 0.000 0.227 408 S C -0.895 173.311 174.600 -0.657 0.000 1.311 408 S CA -0.486 57.533 58.200 -0.301 0.000 1.249 408 S CB -1.169 61.801 63.200 -0.384 0.000 1.030 408 S HN 0.524 nan 8.310 nan 0.000 0.512 409 F N 0.652 120.602 119.950 0.001 0.000 2.739 409 F HA 0.412 4.939 4.527 0.001 0.000 0.366 409 F C 1.333 177.141 175.800 0.012 0.000 1.279 409 F CA -0.701 57.306 58.000 0.012 0.000 1.151 409 F CB 0.478 39.489 39.000 0.019 0.000 1.132 409 F HN 0.390 nan 8.300 nan 0.000 0.511 410 G N 0.927 109.793 108.800 0.110 0.000 2.187 410 G HA2 -0.187 3.774 3.960 0.001 0.000 0.261 410 G HA3 -0.187 3.774 3.960 0.001 0.000 0.261 410 G C 0.503 175.456 174.900 0.088 0.000 1.000 410 G CA 0.148 45.299 45.100 0.085 0.000 0.718 410 G HN 0.763 nan 8.290 nan 0.000 0.519 411 A N 0.582 123.478 122.820 0.127 0.000 2.386 411 A HA 0.665 4.985 4.320 0.001 0.000 0.248 411 A C -0.975 176.658 177.584 0.081 0.000 1.082 411 A CA -0.639 51.451 52.037 0.088 0.000 0.789 411 A CB 0.173 19.283 19.000 0.183 0.000 1.025 411 A HN 0.266 nan 8.150 nan 0.000 0.490 412 P HA -0.018 nan 4.420 nan 0.000 0.265 412 P C -0.460 176.832 177.300 -0.013 0.000 1.167 412 P CA 0.814 63.851 63.100 -0.104 0.000 0.760 412 P CB 0.296 31.835 31.700 -0.268 0.000 0.783 413 E N 1.582 121.787 120.200 0.009 0.000 2.299 413 E HA 0.196 4.546 4.350 0.001 0.000 0.265 413 E C 0.144 176.738 176.600 -0.011 0.000 0.911 413 E CA -0.967 55.480 56.400 0.078 0.000 0.789 413 E CB 1.233 31.042 29.700 0.181 0.000 1.246 413 E HN 0.483 nan 8.360 nan 0.000 0.427 414 Q N 0.503 120.323 119.800 0.033 0.000 2.394 414 Q HA 0.136 4.476 4.340 0.001 0.000 0.248 414 Q C -0.432 175.592 176.000 0.039 0.000 0.992 414 Q CA -0.136 55.678 55.803 0.018 0.000 0.888 414 Q CB 1.001 29.787 28.738 0.081 0.000 1.257 414 Q HN 0.406 nan 8.270 nan 0.000 0.462 415 Q N 1.906 121.715 119.800 0.016 0.000 2.394 415 Q HA 0.228 4.568 4.340 0.001 0.000 0.259 415 Q C -2.019 173.992 176.000 0.019 0.000 1.021 415 Q CA -2.260 53.552 55.803 0.015 0.000 0.805 415 Q CB 1.288 30.025 28.738 -0.002 0.000 1.226 415 Q HN 0.504 nan 8.270 nan 0.000 0.476 416 P HA -0.141 nan 4.420 nan 0.000 0.234 416 P C 0.542 177.852 177.300 0.016 0.000 1.162 416 P CA 1.004 64.119 63.100 0.024 0.000 0.759 416 P CB 0.243 31.958 31.700 0.025 0.000 0.813 417 S N -2.053 113.654 115.700 0.011 0.000 2.535 417 S HA 0.274 4.745 4.470 0.001 0.000 0.214 417 S C 1.663 176.266 174.600 0.005 0.000 0.980 417 S CA 0.244 58.449 58.200 0.008 0.000 0.907 417 S CB -0.332 62.870 63.200 0.003 0.000 0.790 417 S HN 0.098 nan 8.310 nan 0.000 0.510 418 A N 1.159 123.981 122.820 0.004 0.000 2.307 418 A HA 0.486 4.806 4.320 0.001 0.000 0.218 418 A C 0.682 178.272 177.584 0.010 0.000 1.228 418 A CA -0.393 51.643 52.037 -0.001 0.000 0.857 418 A CB -0.312 18.682 19.000 -0.009 0.000 0.897 418 A HN 0.522 nan 8.150 nan 0.000 0.495 419 L N 1.454 122.688 121.223 0.017 0.000 2.525 419 L HA 0.023 4.363 4.340 0.001 0.000 0.278 419 L C 0.352 177.243 176.870 0.036 0.000 1.218 419 L CA -0.154 54.700 54.840 0.024 0.000 0.878 419 L CB 0.385 42.457 42.059 0.021 0.000 1.127 419 L HN 0.418 nan 8.230 nan 0.000 0.492 420 E N 1.032 121.258 120.200 0.043 0.000 2.410 420 E HA 0.029 4.380 4.350 0.001 0.000 0.255 420 E C -0.458 176.200 176.600 0.097 0.000 1.194 420 E CA -0.096 56.346 56.400 0.071 0.000 0.955 420 E CB 0.284 30.024 29.700 0.067 0.000 0.988 420 E HN 0.394 nan 8.360 nan 0.000 0.461 421 H N -0.461 118.637 119.070 0.046 0.000 2.582 421 H HA 0.303 4.859 4.556 0.001 0.000 0.345 421 H C -0.803 174.573 175.328 0.080 0.000 1.104 421 H CA -0.033 56.051 56.048 0.061 0.000 1.390 421 H CB 0.850 30.655 29.762 0.072 0.000 1.461 421 H HN 0.200 nan 8.280 nan 0.000 0.551 422 S N 4.835 120.276 115.700 -0.433 0.000 2.462 422 S HA 0.476 4.947 4.470 0.001 0.000 0.294 422 S C -0.580 173.922 174.600 -0.163 0.000 1.144 422 S CA -0.733 57.356 58.200 -0.184 0.000 1.088 422 S CB 0.116 63.246 63.200 -0.118 0.000 1.009 422 S HN 0.534 nan 8.310 nan 0.000 0.484 423 I N 2.897 123.528 120.570 0.101 0.000 2.740 423 I HA 0.412 4.583 4.170 0.001 0.000 0.303 423 I C -0.181 176.009 176.117 0.121 0.000 1.044 423 I CA -0.901 60.468 61.300 0.115 0.000 1.064 423 I CB 1.912 39.987 38.000 0.125 0.000 1.249 423 I HN 0.357 nan 8.210 nan 0.000 0.433 424 Q N 3.777 123.554 119.800 -0.039 0.000 2.303 424 Q HA 0.400 4.741 4.340 0.001 0.000 0.257 424 Q C -1.763 174.170 176.000 -0.110 0.000 0.941 424 Q CA -0.281 55.529 55.803 0.012 0.000 0.931 424 Q CB 1.421 30.157 28.738 -0.003 0.000 1.215 424 Q HN 0.406 nan 8.270 nan 0.000 0.437 425 Y N 0.103 120.403 120.300 -0.001 0.000 2.630 425 Y HA 0.595 5.145 4.550 0.001 0.000 0.337 425 Y C 0.190 176.089 175.900 -0.001 0.000 1.051 425 Y CA -0.811 57.284 58.100 -0.010 0.000 1.121 425 Y CB 2.301 40.749 38.460 -0.020 0.000 1.299 425 Y HN 0.501 nan 8.280 nan 0.000 0.498 426 S N -0.240 115.563 115.700 0.171 0.000 2.558 426 S HA 0.736 5.206 4.470 0.001 0.000 0.277 426 S C -0.818 173.833 174.600 0.085 0.000 1.143 426 S CA 0.160 58.420 58.200 0.101 0.000 0.865 426 S CB 1.275 64.512 63.200 0.062 0.000 1.102 426 S HN 1.577 nan 8.310 nan 0.000 0.454 427 G N 2.547 111.399 108.800 0.087 0.000 2.361 427 G HA2 0.196 4.157 3.960 0.001 0.000 0.331 427 G HA3 0.196 4.157 3.960 0.001 0.000 0.331 427 G C -1.598 173.393 174.900 0.152 0.000 1.324 427 G CA -0.838 44.326 45.100 0.107 0.000 0.984 427 G HN 0.769 nan 8.290 nan 0.000 0.586 428 E N -1.356 118.980 120.200 0.227 0.000 2.392 428 E HA 0.410 4.760 4.350 0.001 0.000 0.256 428 E C -0.085 176.650 176.600 0.224 0.000 1.145 428 E CA -0.385 56.131 56.400 0.194 0.000 0.929 428 E CB 1.601 31.400 29.700 0.165 0.000 0.998 428 E HN 0.319 nan 8.360 nan 0.000 0.442 429 V N 3.620 123.586 119.914 0.086 0.000 2.259 429 V HA 0.279 4.399 4.120 0.001 0.000 0.267 429 V C 0.079 176.128 176.094 -0.074 0.000 1.051 429 V CA -0.186 62.142 62.300 0.048 0.000 0.830 429 V CB -0.666 31.168 31.823 0.018 0.000 1.080 429 V HN 0.607 nan 8.190 nan 0.000 0.467 430 R N 2.924 123.287 120.500 -0.229 0.000 2.870 430 R HA 0.665 5.005 4.340 0.001 0.000 0.262 430 R C -0.869 175.138 176.300 -0.489 0.000 1.112 430 R CA -1.276 54.580 56.100 -0.408 0.000 0.976 430 R CB 1.799 31.766 30.300 -0.554 0.000 1.261 430 R HN 0.255 nan 8.270 nan 0.000 0.453 431 R N 1.009 121.281 120.500 -0.380 0.000 2.408 431 R HA 0.243 4.584 4.340 0.001 0.000 0.308 431 R C -0.970 175.186 176.300 -0.239 0.000 1.210 431 R CA -0.240 55.733 56.100 -0.212 0.000 1.115 431 R CB -0.065 30.175 30.300 -0.100 0.000 1.127 431 R HN 0.258 nan 8.270 nan 0.000 0.523 432 F N 1.885 121.851 119.950 0.026 0.000 2.466 432 F HA 0.031 4.559 4.527 0.001 0.000 0.363 432 F C 1.380 177.203 175.800 0.039 0.000 1.109 432 F CA -0.265 57.755 58.000 0.033 0.000 1.161 432 F CB 0.147 39.169 39.000 0.038 0.000 1.117 432 F HN 0.396 nan 8.300 nan 0.000 0.539 433 N N 2.341 121.146 118.700 0.175 0.000 2.440 433 N HA -0.026 4.714 4.740 0.001 0.000 0.265 433 N C 0.361 175.951 175.510 0.134 0.000 1.239 433 N CA 0.191 53.315 53.050 0.123 0.000 0.909 433 N CB 0.574 39.112 38.487 0.084 0.000 1.066 433 N HN 0.753 nan 8.380 nan 0.000 0.474 434 T N 0.518 115.142 114.554 0.116 0.000 3.266 434 T HA 0.301 4.652 4.350 0.001 0.000 0.278 434 T C 1.189 175.937 174.700 0.081 0.000 1.010 434 T CA -0.383 61.780 62.100 0.105 0.000 0.909 434 T CB 0.631 69.568 68.868 0.115 0.000 1.122 434 T HN 0.436 nan 8.240 nan 0.000 0.536 435 A N 2.527 125.387 122.820 0.067 0.000 1.968 435 A HA 0.060 4.380 4.320 0.001 0.000 0.217 435 A C 1.569 179.174 177.584 0.035 0.000 1.169 435 A CA 0.562 52.626 52.037 0.045 0.000 0.638 435 A CB -0.222 18.799 19.000 0.034 0.000 0.812 435 A HN 0.575 nan 8.150 nan 0.000 0.446 436 N N 0.796 119.522 118.700 0.043 0.000 2.635 436 N HA 0.127 4.868 4.740 0.001 0.000 0.307 436 N C -1.179 174.360 175.510 0.047 0.000 1.433 436 N CA -0.064 53.008 53.050 0.036 0.000 0.973 436 N CB 0.619 39.126 38.487 0.033 0.000 1.304 436 N HN 0.194 nan 8.380 nan 0.000 0.507 437 D N 1.356 121.787 120.400 0.052 0.000 2.676 437 D HA 0.008 4.648 4.640 0.001 0.000 0.239 437 D C -0.430 175.900 176.300 0.051 0.000 1.213 437 D CA 0.330 54.370 54.000 0.067 0.000 0.835 437 D CB -0.311 40.535 40.800 0.077 0.000 1.009 437 D HN 0.213 nan 8.370 nan 0.000 0.479 438 D N 0.570 120.993 120.400 0.038 0.000 4.847 438 D HA -0.193 4.448 4.640 0.001 0.000 0.237 438 D C -0.858 175.416 176.300 -0.043 0.000 1.164 438 D CA 0.324 54.334 54.000 0.017 0.000 1.196 438 D CB -1.304 39.539 40.800 0.071 0.000 0.717 438 D HN 0.393 nan 8.370 nan 0.000 0.348 439 N N 1.987 120.667 118.700 -0.034 0.000 2.401 439 N HA 0.322 5.063 4.740 0.001 0.000 0.264 439 N C 1.086 176.564 175.510 -0.053 0.000 1.238 439 N CA 0.110 53.130 53.050 -0.050 0.000 0.889 439 N CB 1.125 39.591 38.487 -0.034 0.000 1.196 439 N HN 0.301 nan 8.380 nan 0.000 0.511 440 V N -5.700 114.183 119.914 -0.053 0.000 3.177 440 V HA 0.140 4.260 4.120 0.001 0.000 0.220 440 V C 1.830 177.908 176.094 -0.028 0.000 1.395 440 V CA 0.227 62.514 62.300 -0.022 0.000 1.317 440 V CB -0.331 31.498 31.823 0.011 0.000 1.148 440 V HN 0.015 nan 8.190 nan 0.000 0.499 441 T N 1.048 115.590 114.554 -0.021 0.000 2.531 441 T HA -0.343 4.008 4.350 0.001 0.000 0.261 441 T C 1.926 176.607 174.700 -0.032 0.000 1.141 441 T CA 2.987 65.095 62.100 0.013 0.000 1.176 441 T CB -0.618 68.299 68.868 0.082 0.000 0.863 441 T HN 0.571 nan 8.240 nan 0.000 0.424 442 Q N 0.117 119.820 119.800 -0.163 0.000 2.234 442 Q HA -0.090 4.251 4.340 0.001 0.000 0.206 442 Q C 2.567 178.369 176.000 -0.329 0.000 0.980 442 Q CA 1.116 56.785 55.803 -0.223 0.000 0.869 442 Q CB -0.394 28.146 28.738 -0.329 0.000 0.912 442 Q HN 0.430 nan 8.270 nan 0.000 0.436 443 V N 0.490 120.203 119.914 -0.336 0.000 2.379 443 V HA -0.232 3.889 4.120 0.001 0.000 0.245 443 V C 2.339 178.512 176.094 0.132 0.000 1.044 443 V CA 1.860 64.059 62.300 -0.170 0.000 1.036 443 V CB -0.568 31.230 31.823 -0.043 0.000 0.664 443 V HN 0.302 nan 8.190 nan 0.000 0.453 444 R N 0.947 121.520 120.500 0.120 0.000 2.081 444 R HA -0.152 4.188 4.340 0.001 0.000 0.235 444 R C 2.199 178.611 176.300 0.186 0.000 1.131 444 R CA 1.777 57.997 56.100 0.200 0.000 0.960 444 R CB -0.525 29.883 30.300 0.180 0.000 0.856 444 R HN 0.443 nan 8.270 nan 0.000 0.436 445 A N 0.049 122.951 122.820 0.137 0.000 2.019 445 A HA -0.151 4.169 4.320 0.001 0.000 0.219 445 A C 1.912 179.581 177.584 0.142 0.000 1.164 445 A CA 1.180 53.291 52.037 0.123 0.000 0.644 445 A CB -0.683 18.387 19.000 0.116 0.000 0.805 445 A HN 0.583 nan 8.150 nan 0.000 0.449 446 F N -1.228 118.739 119.950 0.028 0.000 2.118 446 F HA -0.069 4.458 4.527 0.001 0.000 0.293 446 F C 2.078 177.876 175.800 -0.003 0.000 1.102 446 F CA 1.488 59.510 58.000 0.038 0.000 1.247 446 F CB -0.650 38.401 39.000 0.085 0.000 1.017 446 F HN 0.319 nan 8.300 nan 0.000 0.475 447 Y N 0.443 120.635 120.300 -0.180 0.000 2.256 447 Y HA -0.198 4.353 4.550 0.000 0.000 0.288 447 Y C 1.642 177.306 175.900 -0.393 0.000 1.155 447 Y CA 1.953 59.802 58.100 -0.419 0.000 1.203 447 Y CB -0.354 37.879 38.460 -0.378 0.000 0.980 447 Y HN -0.000 nan 8.280 nan 0.000 0.530 448 V N 0.416 120.184 119.914 -0.243 0.000 2.561 448 V HA -0.189 3.932 4.120 0.001 0.000 0.206 448 V C 1.636 177.577 176.094 -0.255 0.000 1.143 448 V CA 1.442 63.580 62.300 -0.269 0.000 1.198 448 V CB -0.910 30.872 31.823 -0.069 0.000 0.784 448 V HN 0.293 nan 8.190 nan 0.000 0.494 449 N N 0.785 119.406 118.700 -0.132 0.000 2.049 449 N HA -0.211 4.529 4.740 0.001 0.000 0.198 449 N C 1.553 176.975 175.510 -0.147 0.000 1.030 449 N CA 1.853 54.838 53.050 -0.107 0.000 0.870 449 N CB -0.798 37.669 38.487 -0.034 0.000 1.045 449 N HN 0.314 nan 8.380 nan 0.000 0.434 450 V N 0.556 120.371 119.914 -0.166 0.000 2.287 450 V HA -0.148 3.972 4.120 0.001 0.000 0.248 450 V C 1.029 176.931 176.094 -0.321 0.000 1.053 450 V CA 1.400 63.582 62.300 -0.197 0.000 1.027 450 V CB -0.626 31.096 31.823 -0.167 0.000 0.646 450 V HN 0.153 nan 8.190 nan 0.000 0.447 451 L N 0.059 120.983 121.223 -0.497 0.000 2.365 451 L HA 0.457 4.797 4.340 0.001 0.000 0.267 451 L C 0.002 176.648 176.870 -0.373 0.000 1.033 451 L CA -0.411 54.152 54.840 -0.462 0.000 0.802 451 L CB 0.808 42.495 42.059 -0.619 0.000 1.267 451 L HN 0.393 nan 8.230 nan 0.000 0.457 452 N N -1.931 116.586 118.700 -0.305 0.000 3.002 452 N HA 0.288 5.028 4.740 0.001 0.000 0.331 452 N C 0.412 175.774 175.510 -0.247 0.000 1.384 452 N CA -0.747 52.153 53.050 -0.249 0.000 0.780 452 N CB 0.275 38.660 38.487 -0.170 0.000 1.492 452 N HN 0.392 nan 8.380 nan 0.000 0.608 453 E N 0.009 120.100 120.200 -0.182 0.000 2.026 453 E HA -0.221 4.130 4.350 0.001 0.000 0.206 453 E C 1.298 177.828 176.600 -0.117 0.000 1.028 453 E CA 1.500 57.814 56.400 -0.142 0.000 0.845 453 E CB -0.432 29.210 29.700 -0.097 0.000 0.772 453 E HN 0.599 nan 8.360 nan 0.000 0.462 454 E N 0.300 120.443 120.200 -0.096 0.000 2.055 454 E HA -0.271 4.080 4.350 0.001 0.000 0.209 454 E C 2.206 178.754 176.600 -0.086 0.000 1.036 454 E CA 1.779 58.136 56.400 -0.072 0.000 0.849 454 E CB -0.426 29.234 29.700 -0.066 0.000 0.767 454 E HN 0.366 nan 8.360 nan 0.000 0.461 455 Q N 0.064 119.788 119.800 -0.127 0.000 2.045 455 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 455 Q C 2.369 178.271 176.000 -0.163 0.000 0.991 455 Q CA 1.903 57.618 55.803 -0.147 0.000 0.851 455 Q CB -0.229 28.386 28.738 -0.205 0.000 0.911 455 Q HN 0.173 nan 8.270 nan 0.000 0.418 456 R N 0.463 120.814 120.500 -0.248 0.000 2.103 456 R HA -0.173 4.168 4.340 0.001 0.000 0.242 456 R C 2.332 178.581 176.300 -0.084 0.000 1.142 456 R CA 1.492 57.432 56.100 -0.267 0.000 0.960 456 R CB -0.228 29.799 30.300 -0.455 0.000 0.858 456 R HN 0.153 nan 8.270 nan 0.000 0.439 457 K N 0.886 121.267 120.400 -0.033 0.000 1.985 457 K HA -0.203 4.118 4.320 0.001 0.000 0.210 457 K C 2.146 178.719 176.600 -0.045 0.000 1.047 457 K CA 1.531 57.837 56.287 0.032 0.000 0.932 457 K CB -0.109 32.439 32.500 0.080 0.000 0.716 457 K HN -0.017 nan 8.250 nan 0.000 0.439 458 R N 0.657 121.143 120.500 -0.023 0.000 2.103 458 R HA -0.174 4.167 4.340 0.001 0.000 0.242 458 R C 2.495 178.805 176.300 0.016 0.000 1.142 458 R CA 1.633 57.733 56.100 0.000 0.000 0.960 458 R CB -0.516 29.785 30.300 0.000 0.000 0.858 458 R HN 0.282 nan 8.270 nan 0.000 0.439 459 L N 0.290 121.517 121.223 0.007 0.000 1.956 459 L HA -0.259 4.082 4.340 0.001 0.000 0.216 459 L C 2.074 178.962 176.870 0.031 0.000 1.073 459 L CA 1.981 56.860 54.840 0.066 0.000 0.762 459 L CB -1.156 40.935 42.059 0.054 0.000 0.889 459 L HN 0.278 nan 8.230 nan 0.000 0.433 460 C N -0.109 119.148 119.300 -0.071 0.000 2.391 460 C HA -0.217 4.244 4.460 0.001 0.000 0.276 460 C C 2.612 177.508 174.990 -0.158 0.000 1.217 460 C CA 1.275 60.175 59.018 -0.196 0.000 1.766 460 C CB -1.137 26.290 27.740 -0.521 0.000 2.046 460 C HN 0.683 nan 8.230 nan 0.000 0.475 461 E N 0.795 120.930 120.200 -0.107 0.000 2.012 461 E HA -0.195 4.156 4.350 0.001 0.000 0.197 461 E C 2.026 178.682 176.600 0.093 0.000 1.007 461 E CA 1.458 57.863 56.400 0.009 0.000 0.816 461 E CB -0.180 29.543 29.700 0.038 0.000 0.762 461 E HN 0.510 nan 8.360 nan 0.000 0.451 462 N N 0.326 119.104 118.700 0.131 0.000 2.091 462 N HA -0.211 4.529 4.740 0.001 0.000 0.193 462 N C 1.888 177.576 175.510 0.297 0.000 1.021 462 N CA 1.293 54.501 53.050 0.264 0.000 0.862 462 N CB -0.303 38.398 38.487 0.357 0.000 1.018 462 N HN 0.235 nan 8.380 nan 0.000 0.429 463 I N 0.836 121.434 120.570 0.046 0.000 2.113 463 I HA -0.230 3.940 4.170 0.001 0.000 0.238 463 I C 2.338 178.401 176.117 -0.090 0.000 1.070 463 I CA 1.181 62.312 61.300 -0.281 0.000 1.332 463 I CB -0.472 37.280 38.000 -0.412 0.000 1.044 463 I HN 0.055 nan 8.210 nan 0.000 0.402 464 A N 1.035 123.815 122.820 -0.066 0.000 1.978 464 A HA -0.161 4.160 4.320 0.001 0.000 0.220 464 A C 2.381 180.095 177.584 0.216 0.000 1.170 464 A CA 1.934 53.988 52.037 0.029 0.000 0.636 464 A CB -1.450 17.578 19.000 0.046 0.000 0.810 464 A HN 0.531 nan 8.150 nan 0.000 0.448 465 G N -1.840 107.092 108.800 0.219 0.000 2.432 465 G HA2 -0.237 3.724 3.960 0.001 0.000 0.219 465 G HA3 -0.237 3.724 3.960 0.001 0.000 0.219 465 G C 1.517 176.508 174.900 0.151 0.000 1.135 465 G CA 1.242 46.403 45.100 0.102 0.000 0.767 465 G HN 0.808 nan 8.290 nan 0.000 0.550 466 H N -0.820 118.354 119.070 0.174 0.000 2.361 466 H HA 0.115 4.671 4.556 0.001 0.000 0.308 466 H C 2.366 177.814 175.328 0.201 0.000 1.053 466 H CA 0.414 56.645 56.048 0.304 0.000 1.377 466 H CB 0.130 30.284 29.762 0.653 0.000 1.434 466 H HN 0.179 nan 8.280 nan 0.000 0.548 467 L N 2.674 123.827 121.223 -0.117 0.000 2.349 467 L HA -0.164 4.176 4.340 0.001 0.000 0.220 467 L C 2.164 178.776 176.870 -0.429 0.000 1.130 467 L CA 1.627 55.955 54.840 -0.852 0.000 0.791 467 L CB -0.464 40.833 42.059 -1.269 0.000 0.918 467 L HN 0.362 nan 8.230 nan 0.000 0.444 468 K N -2.272 118.049 120.400 -0.131 0.000 2.217 468 K HA -0.081 4.239 4.320 0.001 0.000 0.202 468 K C 1.193 177.774 176.600 -0.032 0.000 1.051 468 K CA 1.390 57.665 56.287 -0.019 0.000 0.952 468 K CB -0.355 32.231 32.500 0.144 0.000 0.736 468 K HN 0.180 nan 8.250 nan 0.000 0.453 469 D N 1.067 121.456 120.400 -0.019 0.000 2.336 469 D HA 0.135 4.775 4.640 0.001 0.000 0.229 469 D C -0.038 176.264 176.300 0.004 0.000 1.061 469 D CA 0.322 54.333 54.000 0.020 0.000 0.875 469 D CB 0.412 41.267 40.800 0.091 0.000 0.904 469 D HN 0.439 nan 8.370 nan 0.000 0.525 470 A N -0.008 122.773 122.820 -0.066 0.000 2.288 470 A HA 0.424 4.744 4.320 0.001 0.000 0.328 470 A C 0.410 177.950 177.584 -0.073 0.000 1.123 470 A CA -0.557 51.440 52.037 -0.067 0.000 0.861 470 A CB 1.198 20.120 19.000 -0.130 0.000 1.272 470 A HN -0.027 nan 8.150 nan 0.000 0.490 471 Q N -0.602 119.160 119.800 -0.064 0.000 2.479 471 Q HA 0.077 4.417 4.340 0.001 0.000 0.267 471 Q C 0.560 176.516 176.000 -0.074 0.000 1.071 471 Q CA -0.044 55.752 55.803 -0.011 0.000 0.935 471 Q CB 0.379 29.180 28.738 0.105 0.000 1.295 471 Q HN 0.634 nan 8.270 nan 0.000 0.476 472 I N 0.818 121.401 120.570 0.022 0.000 2.252 472 I HA -0.260 3.911 4.170 0.001 0.000 0.245 472 I C 1.718 177.840 176.117 0.008 0.000 1.102 472 I CA 1.090 62.394 61.300 0.006 0.000 1.385 472 I CB -0.268 37.761 38.000 0.048 0.000 1.064 472 I HN 0.709 nan 8.210 nan 0.000 0.414 473 F N 0.017 119.962 119.950 -0.009 0.000 2.333 473 F HA -0.097 4.430 4.527 0.000 0.000 0.300 473 F C 1.953 177.752 175.800 -0.001 0.000 1.083 473 F CA 1.361 59.358 58.000 -0.004 0.000 1.395 473 F CB -0.809 38.193 39.000 0.002 0.000 1.056 473 F HN -0.008 nan 8.300 nan 0.000 0.529 474 I N 0.161 120.203 120.570 -0.881 0.000 2.494 474 I HA -0.139 4.031 4.170 0.001 0.000 0.250 474 I C 2.524 178.448 176.117 -0.322 0.000 1.112 474 I CA 0.677 61.543 61.300 -0.723 0.000 1.438 474 I CB -0.525 37.084 38.000 -0.651 0.000 1.111 474 I HN 0.149 nan 8.210 nan 0.000 0.431 475 Q N 0.860 120.496 119.800 -0.273 0.000 2.112 475 Q HA -0.232 4.108 4.340 0.001 0.000 0.206 475 Q C 2.168 178.079 176.000 -0.148 0.000 0.987 475 Q CA 1.482 57.152 55.803 -0.223 0.000 0.858 475 Q CB 0.060 28.692 28.738 -0.175 0.000 0.905 475 Q HN 0.352 nan 8.270 nan 0.000 0.420 476 K N 0.770 121.110 120.400 -0.100 0.000 1.991 476 K HA -0.167 4.153 4.320 0.001 0.000 0.212 476 K C 1.964 178.530 176.600 -0.057 0.000 1.049 476 K CA 1.126 57.382 56.287 -0.051 0.000 0.932 476 K CB -0.369 32.130 32.500 -0.002 0.000 0.717 476 K HN 0.144 nan 8.250 nan 0.000 0.441 477 K N 0.620 120.984 120.400 -0.060 0.000 2.044 477 K HA -0.179 4.142 4.320 0.001 0.000 0.210 477 K C 2.242 178.784 176.600 -0.097 0.000 1.049 477 K CA 1.573 57.827 56.287 -0.055 0.000 0.927 477 K CB -0.204 32.272 32.500 -0.040 0.000 0.713 477 K HN 0.196 nan 8.250 nan 0.000 0.443 478 A N 0.548 123.301 122.820 -0.113 0.000 1.883 478 A HA -0.159 4.162 4.320 0.001 0.000 0.217 478 A C 2.281 179.734 177.584 -0.218 0.000 1.186 478 A CA 1.881 53.808 52.037 -0.182 0.000 0.624 478 A CB -0.748 18.181 19.000 -0.118 0.000 0.822 478 A HN 0.147 nan 8.150 nan 0.000 0.444 479 V N 0.130 120.012 119.914 -0.053 0.000 2.295 479 V HA -0.284 3.837 4.120 0.001 0.000 0.246 479 V C 2.497 178.580 176.094 -0.018 0.000 1.049 479 V CA 2.361 64.686 62.300 0.042 0.000 1.024 479 V CB -0.725 31.096 31.823 -0.004 0.000 0.648 479 V HN 0.602 nan 8.190 nan 0.000 0.447 480 K N 0.018 120.384 120.400 -0.057 0.000 2.103 480 K HA -0.219 4.101 4.320 0.001 0.000 0.207 480 K C 2.076 178.624 176.600 -0.086 0.000 1.048 480 K CA 1.602 57.856 56.287 -0.054 0.000 0.930 480 K CB -0.162 32.311 32.500 -0.045 0.000 0.716 480 K HN 0.460 nan 8.250 nan 0.000 0.444 481 N N -0.032 118.566 118.700 -0.170 0.000 2.142 481 N HA -0.113 4.627 4.740 0.001 0.000 0.186 481 N C 1.636 177.000 175.510 -0.242 0.000 1.023 481 N CA 1.049 53.958 53.050 -0.235 0.000 0.852 481 N CB -0.232 38.040 38.487 -0.359 0.000 0.998 481 N HN 0.090 nan 8.380 nan 0.000 0.424 482 F N 1.607 121.429 119.950 -0.214 0.000 2.186 482 F HA -0.046 4.481 4.527 0.001 0.000 0.299 482 F C 2.545 178.191 175.800 -0.257 0.000 1.090 482 F CA 0.833 58.591 58.000 -0.404 0.000 1.307 482 F CB -1.066 37.553 39.000 -0.636 0.000 1.019 482 F HN -0.019 nan 8.300 nan 0.000 0.489 483 T N -0.390 114.179 114.554 0.025 0.000 2.788 483 T HA -0.167 4.184 4.350 0.001 0.000 0.268 483 T C 1.858 176.570 174.700 0.020 0.000 1.044 483 T CA 1.377 63.490 62.100 0.022 0.000 1.139 483 T CB -0.206 68.664 68.868 0.003 0.000 0.867 483 T HN 0.269 nan 8.240 nan 0.000 0.454 484 E N 0.621 120.821 120.200 0.001 0.000 2.118 484 E HA -0.101 4.250 4.350 0.001 0.000 0.195 484 E C 2.401 179.024 176.600 0.039 0.000 0.992 484 E CA 0.921 57.322 56.400 0.002 0.000 0.804 484 E CB -0.342 29.345 29.700 -0.021 0.000 0.741 484 E HN 0.358 nan 8.360 nan 0.000 0.458 485 V N -0.212 119.754 119.914 0.087 0.000 2.237 485 V HA -0.168 3.952 4.120 0.001 0.000 0.245 485 V C 0.961 177.180 176.094 0.207 0.000 1.046 485 V CA 1.797 64.201 62.300 0.172 0.000 1.007 485 V CB -0.377 31.647 31.823 0.335 0.000 0.638 485 V HN 0.292 nan 8.190 nan 0.000 0.445 486 H N -1.278 117.845 119.070 0.088 0.000 3.085 486 H HA 0.283 4.839 4.556 0.001 0.000 0.356 486 H C -2.282 173.077 175.328 0.051 0.000 1.178 486 H CA -1.135 54.953 56.048 0.066 0.000 1.214 486 H CB 2.468 32.262 29.762 0.052 0.000 1.881 486 H HN -0.181 nan 8.280 nan 0.000 0.538 487 P HA -0.154 nan 4.420 nan 0.000 0.218 487 P C 0.462 177.876 177.300 0.191 0.000 1.148 487 P CA 1.323 64.455 63.100 0.054 0.000 0.822 487 P CB 0.565 32.240 31.700 -0.042 0.000 0.784 488 D N -1.593 119.071 120.400 0.439 0.000 2.162 488 D HA -0.134 4.507 4.640 0.001 0.000 0.203 488 D C 1.947 178.412 176.300 0.275 0.000 0.967 488 D CA 0.710 54.909 54.000 0.331 0.000 0.840 488 D CB -0.989 40.027 40.800 0.360 0.000 0.972 488 D HN 0.065 nan 8.370 nan 0.000 0.482 489 Y N 2.004 122.262 120.300 -0.070 0.000 2.165 489 Y HA -0.152 4.398 4.550 0.001 0.000 0.286 489 Y C 2.226 178.013 175.900 -0.189 0.000 1.155 489 Y CA 1.676 59.521 58.100 -0.425 0.000 1.164 489 Y CB -0.738 37.217 38.460 -0.840 0.000 0.978 489 Y HN -0.052 nan 8.280 nan 0.000 0.513 490 G N -0.691 108.113 108.800 0.006 0.000 2.454 490 G HA2 -0.226 3.735 3.960 0.001 0.000 0.214 490 G HA3 -0.226 3.735 3.960 0.001 0.000 0.214 490 G C 1.908 176.807 174.900 -0.000 0.000 1.217 490 G CA 1.779 46.856 45.100 -0.038 0.000 0.799 490 G HN 0.501 nan 8.290 nan 0.000 0.538 491 S N 0.200 115.929 115.700 0.048 0.000 2.369 491 S HA -0.359 4.111 4.470 0.001 0.000 0.225 491 S C 2.004 176.652 174.600 0.081 0.000 1.043 491 S CA 2.040 60.269 58.200 0.048 0.000 1.074 491 S CB -1.293 61.938 63.200 0.051 0.000 0.962 491 S HN 0.642 nan 8.310 nan 0.000 0.433 492 H N 1.058 120.129 119.070 0.001 0.000 2.357 492 H HA -0.109 4.447 4.556 0.001 0.000 0.296 492 H C 2.070 177.364 175.328 -0.056 0.000 1.108 492 H CA 1.840 57.885 56.048 -0.006 0.000 1.273 492 H CB -0.224 29.567 29.762 0.049 0.000 1.367 492 H HN 0.433 nan 8.280 nan 0.000 0.498 493 I N 0.280 120.852 120.570 0.003 0.000 2.202 493 I HA -0.270 3.900 4.170 0.001 0.000 0.242 493 I C 2.727 178.785 176.117 -0.098 0.000 1.091 493 I CA 0.860 62.075 61.300 -0.142 0.000 1.368 493 I CB -0.258 37.567 38.000 -0.292 0.000 1.058 493 I HN 0.372 nan 8.210 nan 0.000 0.410 494 Q N 0.759 120.522 119.800 -0.062 0.000 2.077 494 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 494 Q C 2.368 178.329 176.000 -0.064 0.000 0.989 494 Q CA 2.327 58.096 55.803 -0.057 0.000 0.853 494 Q CB -0.537 28.182 28.738 -0.031 0.000 0.907 494 Q HN 0.577 nan 8.270 nan 0.000 0.418 495 A N 0.431 123.230 122.820 -0.035 0.000 1.908 495 A HA -0.183 4.138 4.320 0.001 0.000 0.218 495 A C 2.318 179.833 177.584 -0.114 0.000 1.181 495 A CA 1.455 53.464 52.037 -0.046 0.000 0.627 495 A CB -0.812 18.187 19.000 -0.002 0.000 0.818 495 A HN 0.400 nan 8.150 nan 0.000 0.445 496 L N -0.769 120.373 121.223 -0.135 0.000 2.056 496 L HA -0.167 4.174 4.340 0.001 0.000 0.207 496 L C 2.595 179.151 176.870 -0.523 0.000 1.078 496 L CA 1.012 55.657 54.840 -0.326 0.000 0.749 496 L CB -0.439 41.476 42.059 -0.239 0.000 0.901 496 L HN 0.409 nan 8.230 nan 0.000 0.433 497 L N -0.626 120.437 121.223 -0.266 0.000 2.017 497 L HA -0.253 4.087 4.340 0.001 0.000 0.208 497 L C 2.238 179.022 176.870 -0.144 0.000 1.073 497 L CA 1.166 55.910 54.840 -0.159 0.000 0.745 497 L CB -0.774 41.230 42.059 -0.093 0.000 0.894 497 L HN 0.275 nan 8.230 nan 0.000 0.432 498 D N 0.140 120.461 120.400 -0.131 0.000 2.158 498 D HA -0.232 4.409 4.640 0.001 0.000 0.197 498 D C 2.064 178.306 176.300 -0.097 0.000 0.995 498 D CA 1.326 55.273 54.000 -0.087 0.000 0.846 498 D CB -0.059 40.697 40.800 -0.073 0.000 0.941 498 D HN 0.193 nan 8.370 nan 0.000 0.456 499 K N -0.346 119.936 120.400 -0.196 0.000 1.985 499 K HA -0.153 4.167 4.320 0.001 0.000 0.210 499 K C 2.107 178.681 176.600 -0.044 0.000 1.047 499 K CA 1.028 57.209 56.287 -0.177 0.000 0.932 499 K CB -0.286 32.018 32.500 -0.326 0.000 0.716 499 K HN 0.062 nan 8.250 nan 0.000 0.439 500 Y N 1.066 121.362 120.300 -0.007 0.000 2.145 500 Y HA -0.139 4.412 4.550 0.000 0.000 0.286 500 Y C 2.089 177.984 175.900 -0.008 0.000 1.145 500 Y CA 1.046 59.143 58.100 -0.005 0.000 1.148 500 Y CB -1.091 37.363 38.460 -0.010 0.000 0.981 500 Y HN 0.178 nan 8.280 nan 0.000 0.507 501 N N 0.136 118.917 118.700 0.134 0.000 2.149 501 N HA -0.170 4.570 4.740 0.001 0.000 0.188 501 N C 1.961 177.500 175.510 0.050 0.000 1.019 501 N CA 1.280 54.371 53.050 0.068 0.000 0.857 501 N CB -0.656 37.847 38.487 0.027 0.000 0.997 501 N HN 0.392 nan 8.380 nan 0.000 0.426 502 A N -0.029 122.814 122.820 0.039 0.000 1.829 502 A HA 0.154 4.475 4.320 0.001 0.000 0.216 502 A C 1.069 178.676 177.584 0.040 0.000 1.207 502 A CA 2.704 54.758 52.037 0.028 0.000 0.622 502 A CB -0.777 18.233 19.000 0.016 0.000 0.846 502 A HN 0.479 nan 8.150 nan 0.000 0.447 503 E N 0.000 120.234 120.200 0.056 0.000 2.725 503 E HA 0.000 4.350 4.350 0.001 0.000 0.291 503 E CA 0.000 56.432 56.400 0.053 0.000 0.976 503 E CB 0.000 29.721 29.700 0.035 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440