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 1dgh_1_B DATA FIRST_RESID 4 DATA SEQUENCE SRDPASDQMQ HWKEQRAAQK ADVLTTGAGN PVGDKLNVIT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VXAKGAGAFG 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 QALLDKYN 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 0.000 174.629 174.600 0.048 0.000 1.055 4 S CA 0.000 58.231 58.200 0.051 0.000 1.107 4 S CB 0.000 63.253 63.200 0.088 0.000 0.593 5 R N 1.241 121.765 120.500 0.039 0.000 2.583 5 R HA 0.597 4.967 4.340 0.050 0.000 0.212 5 R C -0.330 176.007 176.300 0.061 0.000 1.350 5 R CA -0.534 55.590 56.100 0.040 0.000 0.985 5 R CB -0.462 29.852 30.300 0.023 0.000 2.068 5 R HN 0.823 nan 8.270 nan 0.000 0.516 6 D N 0.368 120.804 120.400 0.059 0.000 2.382 6 D HA 0.008 4.678 4.640 0.050 0.000 0.240 6 D C -1.793 174.582 176.300 0.125 0.000 1.146 6 D CA -1.416 52.637 54.000 0.088 0.000 0.897 6 D CB 0.222 41.068 40.800 0.076 0.000 1.197 6 D HN 0.081 nan 8.370 nan 0.000 0.432 7 P HA -0.182 nan 4.420 nan 0.000 0.216 7 P C 1.341 178.818 177.300 0.295 0.000 1.153 7 P CA 2.622 65.918 63.100 0.327 0.000 0.858 7 P CB -0.003 31.913 31.700 0.360 0.000 0.789 8 A N -0.721 122.232 122.820 0.222 0.000 1.883 8 A HA -0.215 4.135 4.320 0.050 0.000 0.217 8 A C 2.363 179.883 177.584 -0.107 0.000 1.186 8 A CA 2.383 54.372 52.037 -0.080 0.000 0.624 8 A CB -1.589 17.333 19.000 -0.129 0.000 0.822 8 A HN 0.140 nan 8.150 nan 0.000 0.444 9 S N 0.052 115.724 115.700 -0.046 0.000 2.399 9 S HA -0.112 4.388 4.470 0.050 0.000 0.231 9 S C 0.949 175.494 174.600 -0.091 0.000 1.022 9 S CA 1.297 59.460 58.200 -0.061 0.000 0.983 9 S CB -0.303 62.880 63.200 -0.029 0.000 0.803 9 S HN 0.571 nan 8.310 nan 0.000 0.480 10 D N 0.929 121.250 120.400 -0.130 0.000 2.325 10 D HA 0.048 4.718 4.640 0.050 0.000 0.234 10 D C 1.731 177.804 176.300 -0.380 0.000 1.122 10 D CA 0.003 53.809 54.000 -0.322 0.000 0.850 10 D CB -0.125 40.341 40.800 -0.557 0.000 0.921 10 D HN 0.259 nan 8.370 nan 0.000 0.513 11 Q N 0.515 120.238 119.800 -0.128 0.000 2.062 11 Q HA -0.187 4.183 4.340 0.050 0.000 0.209 11 Q C 1.866 177.904 176.000 0.062 0.000 0.996 11 Q CA 1.302 57.115 55.803 0.016 0.000 0.859 11 Q CB -0.058 28.665 28.738 -0.025 0.000 0.920 11 Q HN 0.349 nan 8.270 nan 0.000 0.415 12 M N -0.077 119.524 119.600 0.002 0.000 2.117 12 M HA -0.185 4.324 4.480 0.050 0.000 0.262 12 M C 2.239 178.614 176.300 0.124 0.000 1.065 12 M CA 1.296 56.626 55.300 0.049 0.000 1.114 12 M CB -0.392 32.195 32.600 -0.021 0.000 1.361 12 M HN 0.148 nan 8.290 nan 0.000 0.408 13 Q N 0.215 120.026 119.800 0.019 0.000 2.061 13 Q HA -0.186 4.184 4.340 0.050 0.000 0.204 13 Q C 1.732 177.821 176.000 0.149 0.000 0.984 13 Q CA 1.956 57.783 55.803 0.040 0.000 0.846 13 Q CB -0.702 28.002 28.738 -0.057 0.000 0.902 13 Q HN 0.678 nan 8.270 nan 0.000 0.421 14 H N -2.247 116.913 119.070 0.151 0.000 2.387 14 H HA -0.174 4.412 4.556 0.050 0.000 0.299 14 H C 1.701 177.126 175.328 0.162 0.000 1.090 14 H CA 0.951 57.083 56.048 0.139 0.000 1.332 14 H CB -0.170 29.680 29.762 0.147 0.000 1.386 14 H HN 0.345 nan 8.280 nan 0.000 0.516 15 W N 2.427 123.820 121.300 0.156 0.000 2.355 15 W HA -0.161 4.529 4.660 0.050 0.000 0.309 15 W C 2.563 179.124 176.519 0.071 0.000 1.206 15 W CA 1.514 58.919 57.345 0.100 0.000 1.284 15 W CB 0.085 29.589 29.460 0.073 0.000 1.145 15 W HN -0.031 nan 8.180 nan 0.000 0.502 16 K N 0.495 121.142 120.400 0.412 0.000 2.026 16 K HA -0.237 4.113 4.320 0.050 0.000 0.208 16 K C 1.828 178.464 176.600 0.060 0.000 1.048 16 K CA 2.073 58.514 56.287 0.257 0.000 0.929 16 K CB -0.382 32.262 32.500 0.239 0.000 0.713 16 K HN 0.190 nan 8.250 nan 0.000 0.439 17 E N 0.510 120.760 120.200 0.085 0.000 2.085 17 E HA -0.215 4.165 4.350 0.050 0.000 0.194 17 E C 1.728 178.311 176.600 -0.028 0.000 0.994 17 E CA 1.206 57.633 56.400 0.044 0.000 0.801 17 E CB 0.015 29.772 29.700 0.095 0.000 0.743 17 E HN 0.382 nan 8.360 nan 0.000 0.453 18 Q N 0.194 119.949 119.800 -0.075 0.000 2.518 18 Q HA -0.007 4.363 4.340 0.050 0.000 0.217 18 Q C -0.238 175.632 176.000 -0.216 0.000 0.974 18 Q CA 0.503 56.220 55.803 -0.144 0.000 0.971 18 Q CB 0.116 28.747 28.738 -0.178 0.000 0.988 18 Q HN -0.004 nan 8.270 nan 0.000 0.536 19 R N -1.061 119.325 120.500 -0.191 0.000 2.734 19 R HA 0.321 4.691 4.340 0.050 0.000 0.268 19 R C -0.066 176.181 176.300 -0.088 0.000 1.785 19 R CA -0.154 55.836 56.100 -0.184 0.000 1.461 19 R CB 0.880 31.007 30.300 -0.289 0.000 1.308 19 R HN 0.093 nan 8.270 nan 0.000 0.586 20 A N 1.872 124.655 122.820 -0.063 0.000 1.824 20 A HA 0.016 4.366 4.320 0.050 0.000 0.215 20 A C 1.320 178.890 177.584 -0.024 0.000 1.209 20 A CA 1.414 53.432 52.037 -0.032 0.000 0.614 20 A CB -0.325 18.658 19.000 -0.027 0.000 0.852 20 A HN 0.574 nan 8.150 nan 0.000 0.447 21 A N 0.110 122.914 122.820 -0.028 0.000 2.993 21 A HA 0.249 4.599 4.320 0.050 0.000 0.281 21 A C 0.734 178.306 177.584 -0.020 0.000 1.847 21 A CA -0.187 51.839 52.037 -0.019 0.000 1.470 21 A CB -0.463 18.525 19.000 -0.020 0.000 1.028 21 A HN 0.407 nan 8.150 nan 0.000 0.604 22 Q N 0.463 120.258 119.800 -0.009 0.000 2.594 22 Q HA -0.083 4.287 4.340 0.050 0.000 0.215 22 Q C 0.390 176.400 176.000 0.018 0.000 0.962 22 Q CA 0.597 56.403 55.803 0.005 0.000 1.003 22 Q CB -0.412 28.342 28.738 0.026 0.000 1.000 22 Q HN 0.624 nan 8.270 nan 0.000 0.571 23 K N 0.906 121.312 120.400 0.009 0.000 2.361 23 K HA 0.143 4.493 4.320 0.050 0.000 0.283 23 K C -0.683 175.933 176.600 0.028 0.000 1.078 23 K CA 0.032 56.329 56.287 0.017 0.000 1.041 23 K CB -0.132 32.374 32.500 0.009 0.000 0.932 23 K HN 0.127 nan 8.250 nan 0.000 0.462 24 A N 4.543 127.391 122.820 0.046 0.000 2.466 24 A HA 0.078 4.428 4.320 0.050 0.000 0.238 24 A C -0.150 177.467 177.584 0.054 0.000 1.074 24 A CA -0.178 51.901 52.037 0.069 0.000 0.774 24 A CB 0.081 19.127 19.000 0.077 0.000 1.015 24 A HN 0.814 nan 8.150 nan 0.000 0.498 25 D N 0.094 120.535 120.400 0.068 0.000 2.360 25 D HA 0.310 4.980 4.640 0.050 0.000 0.242 25 D C 0.164 176.488 176.300 0.040 0.000 1.184 25 D CA -0.022 54.008 54.000 0.050 0.000 0.930 25 D CB 0.863 41.700 40.800 0.061 0.000 1.161 25 D HN 0.201 nan 8.370 nan 0.000 0.447 26 V N 1.808 121.738 119.914 0.027 0.000 2.614 26 V HA -0.013 4.137 4.120 0.050 0.000 0.291 26 V C 0.422 176.527 176.094 0.018 0.000 1.049 26 V CA -0.602 61.710 62.300 0.020 0.000 1.038 26 V CB 1.055 32.886 31.823 0.014 0.000 0.980 26 V HN 0.291 nan 8.190 nan 0.000 0.481 27 L N 6.764 127.995 121.223 0.014 0.000 2.361 27 L HA 0.494 4.864 4.340 0.050 0.000 0.278 27 L C 0.457 177.328 176.870 0.002 0.000 1.113 27 L CA 0.777 55.621 54.840 0.007 0.000 0.849 27 L CB 0.560 42.622 42.059 0.005 0.000 1.155 27 L HN 0.977 nan 8.230 nan 0.000 0.452 28 T N 0.796 115.348 114.554 -0.004 0.000 2.926 28 T HA 0.741 5.121 4.350 0.050 0.000 0.289 28 T C 0.311 175.002 174.700 -0.016 0.000 1.054 28 T CA -0.103 61.993 62.100 -0.006 0.000 1.015 28 T CB 1.179 70.044 68.868 -0.006 0.000 1.167 28 T HN 0.745 nan 8.240 nan 0.000 0.526 29 T N -1.458 113.088 114.554 -0.013 0.000 2.732 29 T HA 0.456 4.836 4.350 0.050 0.000 0.287 29 T C 1.819 176.501 174.700 -0.031 0.000 0.993 29 T CA -0.111 61.978 62.100 -0.020 0.000 0.966 29 T CB -0.103 68.760 68.868 -0.008 0.000 1.047 29 T HN 0.937 nan 8.240 nan 0.000 0.527 30 G N -0.362 108.414 108.800 -0.040 0.000 2.432 30 G HA2 0.078 4.068 3.960 0.050 0.000 0.219 30 G HA3 0.078 4.068 3.960 0.050 0.000 0.219 30 G C 1.433 176.318 174.900 -0.025 0.000 1.135 30 G CA 0.433 45.504 45.100 -0.048 0.000 0.767 30 G HN 1.075 nan 8.290 nan 0.000 0.550 31 A N -0.269 122.543 122.820 -0.013 0.000 2.278 31 A HA 0.484 4.834 4.320 0.050 0.000 0.212 31 A C 1.971 179.552 177.584 -0.006 0.000 1.213 31 A CA 1.152 53.185 52.037 -0.006 0.000 0.840 31 A CB -0.544 18.456 19.000 -0.001 0.000 0.866 31 A HN 1.533 nan 8.150 nan 0.000 0.489 32 G N -0.391 108.404 108.800 -0.009 0.000 2.159 32 G HA2 -0.284 3.706 3.960 0.050 0.000 0.256 32 G HA3 -0.284 3.706 3.960 0.050 0.000 0.256 32 G C -0.086 174.813 174.900 -0.002 0.000 0.977 32 G CA 0.194 45.290 45.100 -0.006 0.000 0.652 32 G HN 0.685 nan 8.290 nan 0.000 0.531 33 N N 1.958 120.658 118.700 -0.001 0.000 2.497 33 N HA 0.482 5.252 4.740 0.050 0.000 0.271 33 N C -2.606 172.905 175.510 0.002 0.000 1.142 33 N CA -1.292 51.759 53.050 0.002 0.000 0.965 33 N CB 1.057 39.546 38.487 0.004 0.000 1.077 33 N HN 0.113 nan 8.380 nan 0.000 0.462 34 P HA 0.002 nan 4.420 nan 0.000 0.268 34 P C -0.759 176.545 177.300 0.006 0.000 1.205 34 P CA -0.085 63.018 63.100 0.005 0.000 0.771 34 P CB 0.692 32.395 31.700 0.005 0.000 0.858 35 V N 3.202 123.120 119.914 0.007 0.000 2.394 35 V HA 0.328 4.478 4.120 0.050 0.000 0.282 35 V C 1.543 177.643 176.094 0.009 0.000 1.031 35 V CA 0.335 62.640 62.300 0.009 0.000 0.881 35 V CB 0.951 32.780 31.823 0.009 0.000 0.982 35 V HN 0.800 nan 8.190 nan 0.000 0.451 36 G N 2.802 111.607 108.800 0.010 0.000 2.408 36 G HA2 -0.024 3.966 3.960 0.050 0.000 0.215 36 G HA3 -0.024 3.966 3.960 0.050 0.000 0.215 36 G C 0.229 175.133 174.900 0.007 0.000 1.156 36 G CA 0.611 45.716 45.100 0.008 0.000 0.793 36 G HN 0.662 nan 8.290 nan 0.000 0.535 37 D N -1.351 119.054 120.400 0.009 0.000 2.591 37 D HA 0.181 4.851 4.640 0.050 0.000 0.222 37 D C -0.226 176.082 176.300 0.013 0.000 1.360 37 D CA -0.540 53.465 54.000 0.008 0.000 0.967 37 D CB 1.134 41.936 40.800 0.004 0.000 1.456 37 D HN -0.037 nan 8.370 nan 0.000 0.588 38 K N 3.617 124.025 120.400 0.013 0.000 2.498 38 K HA 0.274 4.624 4.320 0.050 0.000 0.207 38 K C 0.661 177.271 176.600 0.016 0.000 1.033 38 K CA -0.075 56.224 56.287 0.020 0.000 1.138 38 K CB 0.368 32.876 32.500 0.013 0.000 0.860 38 K HN 0.471 nan 8.250 nan 0.000 0.490 39 L N -0.300 120.927 121.223 0.007 0.000 2.731 39 L HA 0.217 4.587 4.340 0.050 0.000 0.240 39 L C -0.596 176.268 176.870 -0.010 0.000 1.120 39 L CA 0.028 54.866 54.840 -0.002 0.000 0.913 39 L CB 0.387 42.442 42.059 -0.007 0.000 1.213 39 L HN 0.048 nan 8.230 nan 0.000 0.515 40 N N -0.933 117.761 118.700 -0.011 0.000 2.264 40 N HA 0.423 5.193 4.740 0.050 0.000 0.288 40 N C -0.758 174.729 175.510 -0.038 0.000 1.094 40 N CA -0.559 52.472 53.050 -0.031 0.000 0.817 40 N CB 2.862 41.332 38.487 -0.029 0.000 1.604 40 N HN -0.151 nan 8.380 nan 0.000 0.473 41 V N -1.003 118.860 119.914 -0.085 0.000 3.134 41 V HA 0.591 4.741 4.120 0.050 0.000 0.313 41 V C 0.174 176.215 176.094 -0.087 0.000 1.069 41 V CA -0.797 61.432 62.300 -0.118 0.000 1.048 41 V CB 0.714 32.361 31.823 -0.294 0.000 1.119 41 V HN 0.537 nan 8.190 nan 0.000 0.461 42 I N 2.845 123.371 120.570 -0.073 0.000 2.352 42 I HA 0.475 4.675 4.170 0.050 0.000 0.290 42 I C 0.513 176.593 176.117 -0.062 0.000 1.036 42 I CA 0.238 61.509 61.300 -0.048 0.000 1.336 42 I CB 1.105 39.092 38.000 -0.021 0.000 1.407 42 I HN 1.027 nan 8.210 nan 0.000 0.497 43 T N 2.410 116.933 114.554 -0.052 0.000 2.901 43 T HA 0.426 4.806 4.350 0.050 0.000 0.293 43 T C -0.568 174.112 174.700 -0.033 0.000 1.084 43 T CA -0.812 61.257 62.100 -0.050 0.000 1.008 43 T CB 2.066 70.900 68.868 -0.058 0.000 1.170 43 T HN 0.235 nan 8.240 nan 0.000 0.509 44 V N 1.969 121.866 119.914 -0.029 0.000 2.339 44 V HA 0.625 4.775 4.120 0.050 0.000 0.261 44 V C 0.626 176.708 176.094 -0.021 0.000 1.058 44 V CA 1.288 63.575 62.300 -0.021 0.000 0.897 44 V CB -0.637 31.177 31.823 -0.017 0.000 1.052 44 V HN 1.797 nan 8.190 nan 0.000 0.480 45 G N 7.277 116.065 108.800 -0.020 0.000 2.733 45 G HA2 -0.116 3.874 3.960 0.050 0.000 0.686 45 G HA3 -0.116 3.874 3.960 0.050 0.000 0.686 45 G C -1.512 173.374 174.900 -0.023 0.000 1.373 45 G CA -0.230 44.859 45.100 -0.018 0.000 0.838 45 G HN 0.591 nan 8.290 nan 0.000 0.588 46 P HA -0.125 nan 4.420 nan 0.000 0.217 46 P C 0.993 178.277 177.300 -0.028 0.000 1.148 46 P CA 1.338 64.424 63.100 -0.024 0.000 0.828 46 P CB 0.105 31.793 31.700 -0.020 0.000 0.783 47 R N -0.180 120.305 120.500 -0.025 0.000 2.748 47 R HA 0.391 4.761 4.340 0.050 0.000 0.395 47 R C 0.901 177.185 176.300 -0.027 0.000 1.128 47 R CA -0.299 55.785 56.100 -0.026 0.000 1.042 47 R CB 0.942 31.229 30.300 -0.022 0.000 1.392 47 R HN 0.132 nan 8.270 nan 0.000 0.582 48 G N 1.310 110.092 108.800 -0.030 0.000 2.552 48 G HA2 0.497 4.487 3.960 0.050 0.000 0.318 48 G HA3 0.497 4.487 3.960 0.050 0.000 0.318 48 G C -2.568 172.310 174.900 -0.037 0.000 1.240 48 G CA -1.273 43.810 45.100 -0.029 0.000 1.002 48 G HN -0.110 nan 8.290 nan 0.000 0.493 49 P HA 0.279 nan 4.420 nan 0.000 0.274 49 P C -0.449 176.821 177.300 -0.051 0.000 1.246 49 P CA -0.664 62.413 63.100 -0.040 0.000 0.795 49 P CB 0.718 32.402 31.700 -0.027 0.000 1.006 50 L N 1.611 122.795 121.223 -0.066 0.000 2.349 50 L HA 0.274 4.644 4.340 0.050 0.000 0.275 50 L C -0.960 175.882 176.870 -0.047 0.000 1.115 50 L CA 0.004 54.792 54.840 -0.087 0.000 0.820 50 L CB -0.260 41.714 42.059 -0.143 0.000 1.135 50 L HN 0.107 nan 8.230 nan 0.000 0.445 51 L N 5.104 126.305 121.223 -0.037 0.000 2.325 51 L HA 0.297 4.667 4.340 0.050 0.000 0.279 51 L C 1.107 177.990 176.870 0.021 0.000 1.054 51 L CA -0.016 54.820 54.840 -0.007 0.000 0.804 51 L CB 1.653 43.709 42.059 -0.005 0.000 1.200 51 L HN 0.514 nan 8.230 nan 0.000 0.436 52 V N 1.459 121.392 119.914 0.032 0.000 2.594 52 V HA -0.259 3.891 4.120 0.050 0.000 0.253 52 V C 2.185 178.312 176.094 0.054 0.000 1.069 52 V CA 1.524 63.856 62.300 0.053 0.000 1.082 52 V CB -0.543 31.305 31.823 0.040 0.000 0.680 52 V HN 0.963 nan 8.190 nan 0.000 0.469 53 Q N -0.076 119.746 119.800 0.037 0.000 2.297 53 Q HA -0.208 4.162 4.340 0.050 0.000 0.208 53 Q C 0.952 176.979 176.000 0.044 0.000 0.981 53 Q CA 1.126 56.948 55.803 0.032 0.000 0.876 53 Q CB -0.055 28.694 28.738 0.019 0.000 0.921 53 Q HN 0.568 nan 8.270 nan 0.000 0.446 54 D N 0.045 120.481 120.400 0.060 0.000 2.498 54 D HA 0.006 4.676 4.640 0.050 0.000 0.229 54 D C 0.548 176.926 176.300 0.130 0.000 1.188 54 D CA -0.041 54.011 54.000 0.087 0.000 1.028 54 D CB 0.808 41.658 40.800 0.084 0.000 1.087 54 D HN -0.012 nan 8.370 nan 0.000 0.510 55 V N 3.163 123.127 119.914 0.085 0.000 2.719 55 V HA -0.155 3.995 4.120 0.050 0.000 0.252 55 V C 2.439 178.571 176.094 0.063 0.000 1.065 55 V CA 0.635 62.975 62.300 0.067 0.000 1.086 55 V CB 0.106 31.953 31.823 0.040 0.000 0.700 55 V HN 0.408 nan 8.190 nan 0.000 0.467 56 V N -0.182 119.777 119.914 0.075 0.000 2.343 56 V HA -0.270 3.880 4.120 0.050 0.000 0.247 56 V C 2.151 178.296 176.094 0.085 0.000 1.051 56 V CA 2.491 64.829 62.300 0.064 0.000 1.036 56 V CB -0.721 31.141 31.823 0.065 0.000 0.654 56 V HN 0.604 nan 8.190 nan 0.000 0.451 57 F N 1.568 121.517 119.950 -0.003 0.000 2.060 57 F HA -0.189 4.368 4.527 0.050 0.000 0.295 57 F C 2.477 178.281 175.800 0.008 0.000 1.120 57 F CA 2.385 60.382 58.000 -0.005 0.000 1.205 57 F CB -0.874 38.120 39.000 -0.009 0.000 0.986 57 F HN 0.112 nan 8.300 nan 0.000 0.470 58 T N -0.151 114.310 114.554 -0.156 0.000 2.684 58 T HA -0.265 4.115 4.350 0.050 0.000 0.267 58 T C 1.502 176.092 174.700 -0.183 0.000 1.036 58 T CA 1.846 63.806 62.100 -0.232 0.000 1.148 58 T CB -0.672 68.188 68.868 -0.013 0.000 0.863 58 T HN 0.434 nan 8.240 nan 0.000 0.436 59 D N 0.729 121.077 120.400 -0.086 0.000 2.116 59 D HA -0.159 4.511 4.640 0.050 0.000 0.193 59 D C 2.162 178.430 176.300 -0.052 0.000 0.998 59 D CA 1.536 55.509 54.000 -0.046 0.000 0.836 59 D CB -0.096 40.692 40.800 -0.020 0.000 0.951 59 D HN 0.561 nan 8.370 nan 0.000 0.449 60 E N -1.217 118.925 120.200 -0.097 0.000 2.046 60 E HA -0.180 4.200 4.350 0.050 0.000 0.190 60 E C 2.000 178.551 176.600 -0.082 0.000 0.982 60 E CA 0.674 57.030 56.400 -0.073 0.000 0.800 60 E CB -0.140 29.511 29.700 -0.081 0.000 0.756 60 E HN 0.220 nan 8.360 nan 0.000 0.449 61 M N 1.054 120.477 119.600 -0.296 0.000 2.117 61 M HA -0.077 4.433 4.480 0.050 0.000 0.262 61 M C 2.029 178.294 176.300 -0.058 0.000 1.065 61 M CA 1.920 57.053 55.300 -0.280 0.000 1.114 61 M CB -0.482 31.668 32.600 -0.750 0.000 1.361 61 M HN 0.186 nan 8.290 nan 0.000 0.408 62 A N -1.677 121.087 122.820 -0.093 0.000 1.933 62 A HA -0.236 4.114 4.320 0.050 0.000 0.218 62 A C 2.109 179.691 177.584 -0.003 0.000 1.175 62 A CA 2.196 54.212 52.037 -0.036 0.000 0.628 62 A CB -1.210 17.768 19.000 -0.036 0.000 0.814 62 A HN 0.751 nan 8.150 nan 0.000 0.444 63 H N -2.017 117.034 119.070 -0.031 0.000 2.363 63 H HA -0.080 4.506 4.556 0.050 0.000 0.301 63 H C 1.656 176.973 175.328 -0.019 0.000 1.074 63 H CA 1.882 57.913 56.048 -0.028 0.000 1.354 63 H CB -0.299 29.449 29.762 -0.024 0.000 1.397 63 H HN 0.469 nan 8.280 nan 0.000 0.516 64 F N 1.415 121.354 119.950 -0.018 0.000 2.126 64 F HA -0.208 4.349 4.527 0.050 0.000 0.299 64 F C 1.594 177.329 175.800 -0.109 0.000 1.096 64 F CA 1.773 59.737 58.000 -0.060 0.000 1.255 64 F CB -0.267 38.700 39.000 -0.056 0.000 0.997 64 F HN 0.188 nan 8.300 nan 0.000 0.479 65 D N 0.174 120.504 120.400 -0.118 0.000 2.350 65 D HA -0.094 4.576 4.640 0.050 0.000 0.216 65 D C 1.456 177.602 176.300 -0.257 0.000 0.968 65 D CA 0.936 54.819 54.000 -0.195 0.000 0.894 65 D CB -0.228 40.544 40.800 -0.046 0.000 0.909 65 D HN 0.438 nan 8.370 nan 0.000 0.520 66 R N -0.047 120.272 120.500 -0.302 0.000 2.629 66 R HA 0.195 4.565 4.340 0.050 0.000 0.386 66 R C 1.149 177.232 176.300 -0.361 0.000 1.071 66 R CA -0.116 55.807 56.100 -0.295 0.000 1.104 66 R CB 0.607 30.745 30.300 -0.270 0.000 1.370 66 R HN 0.111 nan 8.270 nan 0.000 0.574 67 E N 0.843 120.795 120.200 -0.414 0.000 2.150 67 E HA -0.058 4.322 4.350 0.050 0.000 0.193 67 E C 0.294 176.706 176.600 -0.313 0.000 0.985 67 E CA 0.826 56.982 56.400 -0.406 0.000 0.814 67 E CB 0.263 29.722 29.700 -0.402 0.000 0.752 67 E HN 0.088 nan 8.360 nan 0.000 0.466 68 R N 1.239 121.605 120.500 -0.224 0.000 2.441 68 R HA 0.359 4.729 4.340 0.050 0.000 0.284 68 R C 0.479 176.765 176.300 -0.024 0.000 1.070 68 R CA -0.170 55.874 56.100 -0.094 0.000 1.047 68 R CB 0.516 30.760 30.300 -0.094 0.000 1.016 68 R HN 0.165 nan 8.270 nan 0.000 0.477 69 I N -1.332 119.280 120.570 0.070 0.000 2.892 69 I HA 0.584 4.784 4.170 0.050 0.000 0.306 69 I C -2.343 173.792 176.117 0.030 0.000 1.078 69 I CA -2.981 58.349 61.300 0.049 0.000 1.032 69 I CB 1.992 40.057 38.000 0.109 0.000 1.229 69 I HN 0.245 nan 8.210 nan 0.000 0.435 70 P HA 0.116 nan 4.420 nan 0.000 0.265 70 P C -0.933 176.383 177.300 0.027 0.000 1.193 70 P CA -0.067 63.034 63.100 0.002 0.000 0.765 70 P CB 0.434 32.117 31.700 -0.029 0.000 0.823 71 E N 2.548 122.776 120.200 0.047 0.000 2.369 71 E HA 0.220 4.600 4.350 0.050 0.000 0.255 71 E C -0.461 176.170 176.600 0.051 0.000 1.172 71 E CA -0.903 55.531 56.400 0.056 0.000 0.932 71 E CB 0.605 30.344 29.700 0.064 0.000 1.040 71 E HN 0.257 nan 8.360 nan 0.000 0.454 72 R N 0.549 121.081 120.500 0.053 0.000 2.640 72 R HA -0.034 4.336 4.340 0.050 0.000 0.270 72 R C 1.032 177.354 176.300 0.036 0.000 1.024 72 R CA 0.044 56.172 56.100 0.046 0.000 1.085 72 R CB 0.596 30.933 30.300 0.063 0.000 0.963 72 R HN 0.534 nan 8.270 nan 0.000 0.426 73 V N 3.701 123.626 119.914 0.018 0.000 2.568 73 V HA -0.132 4.018 4.120 0.050 0.000 0.253 73 V C 0.629 176.731 176.094 0.013 0.000 1.072 73 V CA 1.837 64.144 62.300 0.013 0.000 1.084 73 V CB 0.049 31.869 31.823 -0.004 0.000 0.676 73 V HN 0.566 nan 8.190 nan 0.000 0.469 77 K N 1.629 122.098 120.400 0.115 0.000 2.285 77 K HA 0.584 4.934 4.320 0.050 0.000 0.286 77 K C 0.138 176.842 176.600 0.172 0.000 1.072 77 K CA 0.926 57.296 56.287 0.139 0.000 0.913 77 K CB 0.514 33.084 32.500 0.117 0.000 1.067 77 K HN 0.832 nan 8.250 nan 0.000 0.479 78 G N 1.196 110.128 108.800 0.220 0.000 2.663 78 G HA2 0.753 4.743 3.960 0.050 0.000 0.299 78 G HA3 0.753 4.743 3.960 0.050 0.000 0.299 78 G C -1.748 173.342 174.900 0.317 0.000 1.372 78 G CA -0.378 44.857 45.100 0.225 0.000 0.781 78 G HN 0.698 nan 8.290 nan 0.000 0.491 79 A N -1.526 121.440 122.820 0.244 0.000 2.498 79 A HA 0.992 5.342 4.320 0.050 0.000 0.298 79 A C -0.085 177.583 177.584 0.139 0.000 1.075 79 A CA -0.018 52.207 52.037 0.314 0.000 0.714 79 A CB 1.889 21.126 19.000 0.394 0.000 1.299 79 A HN 2.069 nan 8.150 nan 0.000 0.407 80 G N -0.957 107.908 108.800 0.108 0.000 2.619 80 G HA2 0.899 4.889 3.960 0.050 0.000 0.296 80 G HA3 0.899 4.889 3.960 0.050 0.000 0.296 80 G C -0.710 174.147 174.900 -0.070 0.000 1.334 80 G CA 0.018 45.060 45.100 -0.098 0.000 0.934 80 G HN 1.982 nan 8.290 nan 0.000 0.476 81 A N -0.323 122.298 122.820 -0.332 0.000 2.599 81 A HA 0.881 5.231 4.320 0.050 0.000 0.290 81 A C -1.957 175.249 177.584 -0.630 0.000 1.101 81 A CA -0.707 51.197 52.037 -0.222 0.000 0.674 81 A CB 1.121 20.140 19.000 0.031 0.000 1.277 81 A HN 0.738 nan 8.150 nan 0.000 0.419 82 F N -0.634 119.320 119.950 0.006 0.000 2.593 82 F HA 0.855 5.413 4.527 0.051 0.000 0.320 82 F C 0.926 176.715 175.800 -0.019 0.000 1.060 82 F CA 0.487 58.485 58.000 -0.002 0.000 0.940 82 F CB 2.617 41.621 39.000 0.008 0.000 1.268 82 F HN 1.157 nan 8.300 nan 0.000 0.475 83 G N 0.271 109.171 108.800 0.167 0.000 2.565 83 G HA2 0.450 4.440 3.960 0.050 0.000 0.142 83 G HA3 0.450 4.440 3.960 0.050 0.000 0.142 83 G C -2.137 172.869 174.900 0.176 0.000 1.181 83 G CA -0.292 44.862 45.100 0.089 0.000 1.066 83 G HN 0.837 nan 8.290 nan 0.000 0.530 84 Y N -1.418 118.916 120.300 0.058 0.000 2.609 84 Y HA 0.820 5.400 4.550 0.050 0.000 0.336 84 Y C -1.753 174.218 175.900 0.119 0.000 1.129 84 Y CA -2.229 55.919 58.100 0.079 0.000 1.040 84 Y CB 1.603 40.096 38.460 0.054 0.000 1.310 84 Y HN 0.786 nan 8.280 nan 0.000 0.460 85 F N 2.199 122.270 119.950 0.203 0.000 2.458 85 F HA 0.648 5.205 4.527 0.050 0.000 0.336 85 F C -0.805 175.156 175.800 0.269 0.000 1.114 85 F CA -0.780 57.303 58.000 0.138 0.000 0.987 85 F CB 1.701 40.794 39.000 0.156 0.000 1.130 85 F HN 0.776 nan 8.300 nan 0.000 0.458 86 E N 5.346 125.151 120.200 -0.659 0.000 2.224 86 E HA 0.483 4.863 4.350 0.050 0.000 0.265 86 E C -1.621 174.512 176.600 -0.778 0.000 0.878 86 E CA -0.907 55.195 56.400 -0.497 0.000 0.759 86 E CB 1.958 31.651 29.700 -0.012 0.000 1.164 86 E HN 0.562 nan 8.360 nan 0.000 0.414 87 V N 4.080 123.672 119.914 -0.537 0.000 2.521 87 V HA 0.068 4.218 4.120 0.050 0.000 0.286 87 V C 1.237 177.289 176.094 -0.071 0.000 1.034 87 V CA 0.796 62.958 62.300 -0.229 0.000 1.045 87 V CB 0.993 32.797 31.823 -0.032 0.000 0.974 87 V HN 0.963 nan 8.190 nan 0.000 0.480 88 T N 0.354 114.940 114.554 0.053 0.000 2.959 88 T HA 0.261 4.641 4.350 0.050 0.000 0.254 88 T C 0.358 175.040 174.700 -0.030 0.000 1.003 88 T CA 0.096 62.234 62.100 0.064 0.000 0.950 88 T CB 0.119 69.091 68.868 0.174 0.000 1.090 88 T HN 0.653 nan 8.240 nan 0.000 0.503 89 H N 0.386 119.491 119.070 0.058 0.000 2.928 89 H HA 0.655 5.242 4.556 0.051 0.000 0.371 89 H C -1.559 173.815 175.328 0.076 0.000 1.186 89 H CA -1.019 55.071 56.048 0.068 0.000 1.134 89 H CB 1.435 31.244 29.762 0.079 0.000 1.824 89 H HN -0.002 nan 8.280 nan 0.000 0.554 90 D N 1.936 122.443 120.400 0.179 0.000 2.347 90 D HA 0.127 4.797 4.640 0.050 0.000 0.235 90 D C 0.404 176.761 176.300 0.096 0.000 1.149 90 D CA -0.303 53.767 54.000 0.117 0.000 0.850 90 D CB 0.416 41.259 40.800 0.071 0.000 1.061 90 D HN 0.633 nan 8.370 nan 0.000 0.487 91 I N 0.904 121.521 120.570 0.078 0.000 3.833 91 I HA 0.164 4.364 4.170 0.050 0.000 0.328 91 I C 1.348 177.472 176.117 0.012 0.000 1.554 91 I CA -0.441 60.893 61.300 0.057 0.000 1.116 91 I CB 0.256 38.313 38.000 0.096 0.000 1.182 91 I HN 0.159 nan 8.210 nan 0.000 0.459 92 T N -0.829 113.734 114.554 0.016 0.000 2.977 92 T HA -0.152 4.228 4.350 0.050 0.000 0.271 92 T C 1.626 176.296 174.700 -0.050 0.000 1.105 92 T CA 1.480 63.596 62.100 0.027 0.000 1.116 92 T CB -0.431 68.463 68.868 0.043 0.000 0.878 92 T HN 0.697 nan 8.240 nan 0.000 0.509 93 K N 0.002 120.289 120.400 -0.188 0.000 2.283 93 K HA -0.071 4.279 4.320 0.050 0.000 0.202 93 K C 1.431 177.859 176.600 -0.287 0.000 1.048 93 K CA 1.055 57.163 56.287 -0.300 0.000 0.948 93 K CB -0.427 31.784 32.500 -0.481 0.000 0.742 93 K HN 0.534 nan 8.250 nan 0.000 0.458 94 Y N 0.681 120.984 120.300 0.004 0.000 2.464 94 Y HA 0.164 4.745 4.550 0.052 0.000 0.288 94 Y C 1.214 177.116 175.900 0.004 0.000 1.133 94 Y CA -0.376 57.721 58.100 -0.004 0.000 1.223 94 Y CB 0.851 39.307 38.460 -0.007 0.000 1.187 94 Y HN -0.039 nan 8.280 nan 0.000 0.539 95 S N 0.262 116.068 115.700 0.176 0.000 2.538 95 S HA 0.270 4.770 4.470 0.050 0.000 0.288 95 S C 0.114 174.803 174.600 0.149 0.000 1.108 95 S CA -0.900 57.396 58.200 0.161 0.000 0.971 95 S CB 1.132 64.478 63.200 0.242 0.000 1.041 95 S HN 0.376 nan 8.310 nan 0.000 0.483 96 K N 2.615 123.070 120.400 0.092 0.000 2.404 96 K HA 0.459 4.809 4.320 0.050 0.000 0.194 96 K C 0.630 177.248 176.600 0.029 0.000 1.023 96 K CA -0.010 56.312 56.287 0.058 0.000 1.094 96 K CB 0.049 32.564 32.500 0.025 0.000 0.841 96 K HN 0.510 nan 8.250 nan 0.000 0.523 97 A N 2.392 125.220 122.820 0.013 0.000 2.567 97 A HA -0.023 4.327 4.320 0.050 0.000 0.240 97 A C 0.719 178.197 177.584 -0.176 0.000 1.053 97 A CA 0.007 51.944 52.037 -0.168 0.000 0.755 97 A CB 0.214 18.966 19.000 -0.413 0.000 0.978 97 A HN 0.378 nan 8.150 nan 0.000 0.507 98 K N 2.043 122.333 120.400 -0.183 0.000 2.152 98 K HA -0.140 4.210 4.320 0.050 0.000 0.206 98 K C 1.693 178.185 176.600 -0.180 0.000 1.048 98 K CA 1.388 57.598 56.287 -0.129 0.000 0.933 98 K CB -0.260 32.177 32.500 -0.104 0.000 0.721 98 K HN 0.597 nan 8.250 nan 0.000 0.447 99 V N 0.670 120.361 119.914 -0.372 0.000 2.720 99 V HA -0.190 3.960 4.120 0.050 0.000 0.256 99 V C 0.945 176.894 176.094 -0.241 0.000 1.082 99 V CA 1.642 63.703 62.300 -0.398 0.000 1.101 99 V CB -0.291 31.110 31.823 -0.704 0.000 0.693 99 V HN 0.172 nan 8.190 nan 0.000 0.479 100 F N 0.400 120.347 119.950 -0.005 0.000 2.682 100 F HA 0.238 4.795 4.527 0.051 0.000 0.308 100 F C 2.054 177.862 175.800 0.014 0.000 1.093 100 F CA -0.039 57.993 58.000 0.053 0.000 1.244 100 F CB -0.621 38.416 39.000 0.062 0.000 1.052 100 F HN 0.352 nan 8.300 nan 0.000 0.573 101 E N 1.831 122.102 120.200 0.119 0.000 2.208 101 E HA -0.258 4.122 4.350 0.050 0.000 0.202 101 E C -0.112 176.588 176.600 0.166 0.000 1.014 101 E CA 2.035 58.503 56.400 0.113 0.000 0.819 101 E CB -0.785 28.969 29.700 0.090 0.000 0.735 101 E HN 0.606 nan 8.360 nan 0.000 0.469 102 H N -2.334 116.790 119.070 0.091 0.000 3.085 102 H HA 0.422 5.008 4.556 0.050 0.000 0.356 102 H C -0.852 174.509 175.328 0.054 0.000 1.178 102 H CA -1.003 55.081 56.048 0.060 0.000 1.214 102 H CB 0.286 30.066 29.762 0.030 0.000 1.881 102 H HN -0.017 nan 8.280 nan 0.000 0.538 103 I N 2.644 123.327 120.570 0.188 0.000 2.752 103 I HA 0.162 4.362 4.170 0.050 0.000 0.289 103 I C 1.418 177.625 176.117 0.151 0.000 1.197 103 I CA 1.884 63.247 61.300 0.106 0.000 1.432 103 I CB 0.335 38.371 38.000 0.061 0.000 1.359 103 I HN 1.150 nan 8.210 nan 0.000 0.571 104 G N 4.626 113.445 108.800 0.032 0.000 2.195 104 G HA2 -0.297 3.693 3.960 0.050 0.000 0.246 104 G HA3 -0.297 3.693 3.960 0.050 0.000 0.246 104 G C 0.432 175.316 174.900 -0.026 0.000 0.984 104 G CA 0.021 45.138 45.100 0.028 0.000 0.633 104 G HN 0.645 nan 8.290 nan 0.000 0.525 105 K N 1.375 121.655 120.400 -0.200 0.000 2.416 105 K HA 0.388 4.738 4.320 0.050 0.000 0.283 105 K C 0.117 176.619 176.600 -0.162 0.000 1.037 105 K CA 0.108 56.208 56.287 -0.311 0.000 0.995 105 K CB 0.163 32.243 32.500 -0.700 0.000 0.938 105 K HN 0.238 nan 8.250 nan 0.000 0.475 106 K N 2.873 123.219 120.400 -0.091 0.000 2.206 106 K HA 0.244 4.594 4.320 0.050 0.000 0.264 106 K C -0.993 175.634 176.600 0.045 0.000 0.967 106 K CA -0.642 55.619 56.287 -0.044 0.000 0.844 106 K CB 2.036 34.444 32.500 -0.154 0.000 1.099 106 K HN 0.496 nan 8.250 nan 0.000 0.441 107 T N 4.249 118.907 114.554 0.174 0.000 2.841 107 T HA 0.323 4.703 4.350 0.050 0.000 0.285 107 T C -2.648 172.219 174.700 0.278 0.000 0.991 107 T CA -1.821 60.411 62.100 0.219 0.000 0.966 107 T CB 1.751 70.796 68.868 0.295 0.000 0.962 107 T HN 0.243 nan 8.240 nan 0.000 0.438 108 P HA 0.335 nan 4.420 nan 0.000 0.268 108 P C -0.605 176.905 177.300 0.349 0.000 1.205 108 P CA -0.346 62.927 63.100 0.287 0.000 0.771 108 P CB 0.305 32.150 31.700 0.242 0.000 0.858 109 I N -1.083 119.641 120.570 0.256 0.000 2.934 109 I HA 0.916 5.116 4.170 0.050 0.000 0.306 109 I C -1.350 174.853 176.117 0.143 0.000 1.110 109 I CA -1.544 59.780 61.300 0.040 0.000 1.019 109 I CB 2.635 40.432 38.000 -0.338 0.000 1.227 109 I HN 0.238 nan 8.210 nan 0.000 0.434 110 A N 3.925 126.723 122.820 -0.037 0.000 2.371 110 A HA 0.869 5.219 4.320 0.050 0.000 0.311 110 A C -1.107 176.295 177.584 -0.305 0.000 1.068 110 A CA -0.606 51.340 52.037 -0.151 0.000 0.744 110 A CB 1.779 20.837 19.000 0.097 0.000 1.239 110 A HN 0.592 nan 8.150 nan 0.000 0.435 111 V N 1.697 121.324 119.914 -0.479 0.000 2.876 111 V HA 0.721 4.871 4.120 0.050 0.000 0.312 111 V C -0.193 175.595 176.094 -0.511 0.000 1.085 111 V CA -0.706 61.298 62.300 -0.494 0.000 0.945 111 V CB 2.168 33.605 31.823 -0.643 0.000 1.017 111 V HN 0.976 nan 8.190 nan 0.000 0.428 112 R N 2.337 122.509 120.500 -0.547 0.000 2.533 112 R HA 0.623 4.993 4.340 0.050 0.000 0.288 112 R C -1.981 173.975 176.300 -0.574 0.000 1.039 112 R CA -0.398 55.455 56.100 -0.411 0.000 0.909 112 R CB 1.467 31.747 30.300 -0.034 0.000 1.195 112 R HN 0.573 nan 8.270 nan 0.000 0.438 113 F N 1.709 121.435 119.950 -0.373 0.000 2.440 113 F HA 0.616 5.173 4.527 0.049 0.000 0.328 113 F C 0.515 176.111 175.800 -0.341 0.000 1.070 113 F CA -0.181 57.491 58.000 -0.547 0.000 1.011 113 F CB 2.204 40.454 39.000 -1.249 0.000 1.226 113 F HN 0.669 nan 8.300 nan 0.000 0.491 114 S N -1.183 114.534 115.700 0.030 0.000 2.643 114 S HA 0.582 5.082 4.470 0.050 0.000 0.266 114 S C -0.753 173.956 174.600 0.182 0.000 1.130 114 S CA -0.833 57.441 58.200 0.125 0.000 0.817 114 S CB 1.188 64.450 63.200 0.103 0.000 1.107 114 S HN 0.743 nan 8.310 nan 0.000 0.471 115 T N -1.568 113.091 114.554 0.176 0.000 2.893 115 T HA 0.774 5.154 4.350 0.050 0.000 0.281 115 T C 0.800 175.589 174.700 0.147 0.000 1.027 115 T CA -0.021 62.178 62.100 0.164 0.000 0.953 115 T CB 0.493 69.442 68.868 0.136 0.000 1.434 115 T HN 0.789 nan 8.240 nan 0.000 0.597 116 V N -0.373 119.619 119.914 0.130 0.000 3.054 116 V HA 0.349 4.499 4.120 0.050 0.000 0.227 116 V C 2.809 178.930 176.094 0.045 0.000 1.252 116 V CA 0.643 63.017 62.300 0.122 0.000 1.279 116 V CB -1.014 30.922 31.823 0.188 0.000 1.118 116 V HN 0.995 nan 8.190 nan 0.000 0.504 117 A N 0.772 123.588 122.820 -0.006 0.000 1.898 117 A HA 0.300 4.650 4.320 0.050 0.000 0.214 117 A C 1.606 179.156 177.584 -0.057 0.000 1.183 117 A CA 1.184 53.174 52.037 -0.078 0.000 0.622 117 A CB -0.996 17.920 19.000 -0.140 0.000 0.824 117 A HN 0.578 nan 8.150 nan 0.000 0.444 118 G N 0.018 108.806 108.800 -0.021 0.000 2.544 118 G HA2 0.427 4.417 3.960 0.050 0.000 0.242 118 G HA3 0.427 4.417 3.960 0.050 0.000 0.242 118 G C -0.263 174.641 174.900 0.007 0.000 1.247 118 G CA -0.277 44.816 45.100 -0.012 0.000 0.840 118 G HN 0.426 nan 8.290 nan 0.000 0.578 119 E N -0.169 120.034 120.200 0.005 0.000 2.622 119 E HA 0.393 4.773 4.350 0.050 0.000 0.255 119 E C 0.563 177.189 176.600 0.044 0.000 1.313 119 E CA -0.357 56.057 56.400 0.024 0.000 1.011 119 E CB 0.375 30.088 29.700 0.022 0.000 1.173 119 E HN 0.337 nan 8.360 nan 0.000 0.601 120 S N -0.073 115.659 115.700 0.054 0.000 2.549 120 S HA 0.384 4.883 4.470 0.050 0.000 0.283 120 S C 1.093 175.720 174.600 0.045 0.000 1.320 120 S CA 0.478 58.716 58.200 0.063 0.000 1.058 120 S CB 0.435 63.679 63.200 0.072 0.000 0.882 120 S HN 0.781 nan 8.310 nan 0.000 0.498 121 G N 2.065 110.889 108.800 0.040 0.000 2.279 121 G HA2 -0.302 3.688 3.960 0.050 0.000 0.223 121 G HA3 -0.302 3.688 3.960 0.050 0.000 0.223 121 G C 0.378 175.297 174.900 0.031 0.000 1.015 121 G CA 0.048 45.165 45.100 0.028 0.000 0.621 121 G HN 1.176 nan 8.290 nan 0.000 0.506 122 S N 0.836 116.557 115.700 0.036 0.000 2.587 122 S HA 0.657 5.157 4.470 0.050 0.000 0.260 122 S C 0.764 175.390 174.600 0.044 0.000 1.353 122 S CA 0.636 58.856 58.200 0.033 0.000 0.995 122 S CB 1.382 64.599 63.200 0.028 0.000 0.912 122 S HN 1.990 nan 8.310 nan 0.000 0.568 123 A N 0.516 123.360 122.820 0.039 0.000 2.340 123 A HA 0.400 4.750 4.320 0.050 0.000 0.268 123 A C 0.656 178.279 177.584 0.064 0.000 1.100 123 A CA -0.569 51.496 52.037 0.046 0.000 0.803 123 A CB -0.035 18.982 19.000 0.028 0.000 1.043 123 A HN 0.866 nan 8.150 nan 0.000 0.488 124 D N 0.412 120.862 120.400 0.082 0.000 2.120 124 D HA -0.042 4.628 4.640 0.050 0.000 0.202 124 D C 1.413 177.757 176.300 0.075 0.000 0.972 124 D CA 2.143 56.208 54.000 0.108 0.000 0.837 124 D CB -0.266 40.618 40.800 0.140 0.000 0.989 124 D HN 0.667 nan 8.370 nan 0.000 0.469 125 T N 0.184 114.756 114.554 0.031 0.000 4.309 125 T HA 0.353 4.733 4.350 0.050 0.000 0.242 125 T C 0.335 175.025 174.700 -0.017 0.000 1.142 125 T CA -0.570 61.516 62.100 -0.024 0.000 1.042 125 T CB -1.014 67.770 68.868 -0.140 0.000 1.366 125 T HN -0.064 nan 8.240 nan 0.000 0.942 126 V N -0.862 119.059 119.914 0.011 0.000 2.960 126 V HA 0.674 4.824 4.120 0.050 0.000 0.315 126 V C 0.115 176.210 176.094 0.001 0.000 1.087 126 V CA -1.984 60.319 62.300 0.004 0.000 0.982 126 V CB 1.770 33.600 31.823 0.011 0.000 1.039 126 V HN 0.593 nan 8.190 nan 0.000 0.437 127 R N 1.665 122.148 120.500 -0.028 0.000 2.370 127 R HA 0.513 4.883 4.340 0.050 0.000 0.309 127 R C -1.006 175.268 176.300 -0.044 0.000 1.059 127 R CA 0.504 56.563 56.100 -0.068 0.000 0.981 127 R CB -0.017 30.187 30.300 -0.160 0.000 0.972 127 R HN 1.016 nan 8.270 nan 0.000 0.437 128 D N 3.682 124.091 120.400 0.016 0.000 2.951 128 D HA 0.163 4.833 4.640 0.050 0.000 0.262 128 D C -2.844 173.557 176.300 0.168 0.000 1.110 128 D CA -0.775 53.281 54.000 0.093 0.000 0.724 128 D CB 1.601 42.452 40.800 0.085 0.000 1.516 128 D HN 0.288 nan 8.370 nan 0.000 0.447 129 P HA 0.338 nan 4.420 nan 0.000 0.274 129 P C -0.649 176.803 177.300 0.253 0.000 1.260 129 P CA -0.506 62.762 63.100 0.281 0.000 0.793 129 P CB 0.656 32.569 31.700 0.354 0.000 1.048 130 R N -0.357 120.298 120.500 0.258 0.000 2.599 130 R HA 0.542 4.912 4.340 0.050 0.000 0.295 130 R C 0.305 176.748 176.300 0.237 0.000 0.963 130 R CA -0.641 55.608 56.100 0.248 0.000 0.883 130 R CB 1.811 32.273 30.300 0.270 0.000 1.171 130 R HN 0.622 nan 8.270 nan 0.000 0.450 131 G N 1.191 110.106 108.800 0.193 0.000 2.444 131 G HA2 0.419 4.409 3.960 0.050 0.000 0.268 131 G HA3 0.419 4.409 3.960 0.050 0.000 0.268 131 G C -1.061 173.930 174.900 0.151 0.000 1.203 131 G CA -0.002 45.182 45.100 0.140 0.000 0.835 131 G HN 0.381 nan 8.290 nan 0.000 0.543 132 F N 2.216 122.100 119.950 -0.110 0.000 2.971 132 F HA 0.589 5.146 4.527 0.049 0.000 0.373 132 F C 0.069 175.632 175.800 -0.394 0.000 1.288 132 F CA -1.809 56.058 58.000 -0.222 0.000 1.204 132 F CB 0.613 39.600 39.000 -0.022 0.000 1.852 132 F HN 0.659 nan 8.300 nan 0.000 0.624 133 A N 3.214 125.794 122.820 -0.400 0.000 2.309 133 A HA 0.792 5.142 4.320 0.050 0.000 0.298 133 A C -1.147 175.889 177.584 -0.913 0.000 1.165 133 A CA -0.449 51.060 52.037 -0.880 0.000 0.821 133 A CB 1.000 18.974 19.000 -1.710 0.000 1.102 133 A HN 0.315 nan 8.150 nan 0.000 0.500 134 V N 2.556 121.994 119.914 -0.793 0.000 2.487 134 V HA 0.451 4.601 4.120 0.050 0.000 0.298 134 V C -0.012 175.710 176.094 -0.620 0.000 1.028 134 V CA -0.738 61.102 62.300 -0.766 0.000 0.860 134 V CB 1.600 32.752 31.823 -1.117 0.000 0.991 134 V HN 0.916 nan 8.190 nan 0.000 0.427 135 K N 4.190 124.318 120.400 -0.454 0.000 2.339 135 K HA 0.574 4.924 4.320 0.050 0.000 0.264 135 K C -1.638 174.545 176.600 -0.694 0.000 0.986 135 K CA -0.462 55.557 56.287 -0.445 0.000 0.866 135 K CB 0.779 33.026 32.500 -0.422 0.000 1.103 135 K HN 0.492 nan 8.250 nan 0.000 0.441 136 F N 4.199 123.839 119.950 -0.517 0.000 2.385 136 F HA 0.257 4.814 4.527 0.049 0.000 0.360 136 F C -0.408 175.210 175.800 -0.304 0.000 1.122 136 F CA -0.657 57.138 58.000 -0.342 0.000 1.090 136 F CB 0.695 39.537 39.000 -0.264 0.000 1.150 136 F HN 0.430 nan 8.300 nan 0.000 0.472 137 Y N 1.822 122.130 120.300 0.014 0.000 2.632 137 Y HA 0.213 4.794 4.550 0.050 0.000 0.336 137 Y C 1.096 176.915 175.900 -0.135 0.000 1.237 137 Y CA -0.826 57.192 58.100 -0.138 0.000 1.595 137 Y CB -0.329 37.904 38.460 -0.380 0.000 1.508 137 Y HN 0.562 nan 8.280 nan 0.000 0.480 138 T N -2.509 112.062 114.554 0.029 0.000 2.847 138 T HA 0.174 4.554 4.350 0.050 0.000 0.279 138 T C 1.017 175.684 174.700 -0.056 0.000 0.984 138 T CA -0.652 61.435 62.100 -0.021 0.000 0.988 138 T CB 1.109 69.938 68.868 -0.066 0.000 1.040 138 T HN 0.536 nan 8.240 nan 0.000 0.528 139 E N -0.110 120.054 120.200 -0.061 0.000 2.274 139 E HA 0.011 4.391 4.350 0.050 0.000 0.194 139 E C 0.639 177.205 176.600 -0.058 0.000 0.996 139 E CA 0.672 57.038 56.400 -0.057 0.000 0.840 139 E CB 0.023 29.696 29.700 -0.044 0.000 0.772 139 E HN 0.560 nan 8.360 nan 0.000 0.491 140 D N 0.188 120.546 120.400 -0.070 0.000 2.561 140 D HA 0.246 4.916 4.640 0.050 0.000 0.232 140 D C 0.298 176.562 176.300 -0.061 0.000 1.198 140 D CA 0.534 54.492 54.000 -0.070 0.000 0.826 140 D CB 0.121 40.864 40.800 -0.095 0.000 0.992 140 D HN 0.180 nan 8.370 nan 0.000 0.490 141 G N 0.702 109.473 108.800 -0.049 0.000 2.728 141 G HA2 -0.234 3.756 3.960 0.050 0.000 0.294 141 G HA3 -0.234 3.756 3.960 0.050 0.000 0.294 141 G C -0.335 174.551 174.900 -0.022 0.000 1.342 141 G CA -1.027 44.053 45.100 -0.033 0.000 0.866 141 G HN 0.178 nan 8.290 nan 0.000 0.534 142 N N -0.428 118.261 118.700 -0.018 0.000 2.520 142 N HA 0.474 5.244 4.740 0.050 0.000 0.273 142 N C -0.668 174.878 175.510 0.060 0.000 1.155 142 N CA 0.004 53.033 53.050 -0.036 0.000 0.967 142 N CB 1.072 39.494 38.487 -0.108 0.000 1.092 142 N HN 0.676 nan 8.380 nan 0.000 0.457 143 W N 2.987 124.199 121.300 -0.146 0.000 2.424 143 W HA 0.351 5.040 4.660 0.049 0.000 0.318 143 W C -1.403 175.086 176.519 -0.051 0.000 1.016 143 W CA -0.934 56.318 57.345 -0.154 0.000 1.268 143 W CB 0.590 29.858 29.460 -0.320 0.000 1.297 143 W HN 0.326 nan 8.180 nan 0.000 0.428 144 D N 6.139 126.455 120.400 -0.139 0.000 2.373 144 D HA 0.168 4.838 4.640 0.050 0.000 0.227 144 D C -0.845 175.170 176.300 -0.476 0.000 1.091 144 D CA -0.387 53.460 54.000 -0.255 0.000 0.840 144 D CB 1.928 42.717 40.800 -0.017 0.000 1.060 144 D HN 0.340 nan 8.370 nan 0.000 0.502 145 L N 4.225 125.022 121.223 -0.710 0.000 2.314 145 L HA 0.201 4.571 4.340 0.050 0.000 0.275 145 L C -0.761 175.840 176.870 -0.448 0.000 1.068 145 L CA -0.643 53.793 54.840 -0.673 0.000 0.894 145 L CB 0.940 42.441 42.059 -0.930 0.000 1.275 145 L HN 0.065 nan 8.230 nan 0.000 0.432 146 V N 5.815 125.549 119.914 -0.299 0.000 2.223 146 V HA 0.507 4.657 4.120 0.050 0.000 0.249 146 V C 1.112 177.119 176.094 -0.145 0.000 1.233 146 V CA 0.116 62.244 62.300 -0.287 0.000 1.131 146 V CB -0.506 31.148 31.823 -0.281 0.000 1.298 146 V HN 0.806 nan 8.190 nan 0.000 0.498 147 G N 3.633 112.355 108.800 -0.131 0.000 2.671 147 G HA2 0.717 4.707 3.960 0.050 0.000 0.275 147 G HA3 0.717 4.707 3.960 0.050 0.000 0.275 147 G C -0.539 174.372 174.900 0.018 0.000 1.368 147 G CA -0.559 44.520 45.100 -0.034 0.000 1.044 147 G HN 0.671 nan 8.290 nan 0.000 0.543 148 N N -2.718 116.011 118.700 0.048 0.000 3.344 148 N HA 0.075 4.845 4.740 0.050 0.000 0.296 148 N C -0.175 175.458 175.510 0.205 0.000 1.571 148 N CA -0.524 52.617 53.050 0.152 0.000 0.844 148 N CB 0.327 38.894 38.487 0.133 0.000 1.718 148 N HN 0.571 nan 8.380 nan 0.000 0.589 149 N N -1.867 116.999 118.700 0.277 0.000 2.370 149 N HA 0.038 4.808 4.740 0.050 0.000 0.198 149 N C -0.523 175.192 175.510 0.342 0.000 1.156 149 N CA -0.215 53.060 53.050 0.376 0.000 0.839 149 N CB 0.281 39.000 38.487 0.386 0.000 0.989 149 N HN 0.581 nan 8.380 nan 0.000 0.468 150 T N 0.066 114.612 114.554 -0.013 0.000 2.909 150 T HA 0.326 4.706 4.350 0.050 0.000 0.299 150 T C -2.334 171.815 174.700 -0.918 0.000 1.073 150 T CA -2.099 59.554 62.100 -0.746 0.000 0.999 150 T CB 2.023 70.379 68.868 -0.853 0.000 1.098 150 T HN -0.137 nan 8.240 nan 0.000 0.477 151 P HA 0.201 nan 4.420 nan 0.000 0.245 151 P C 0.436 177.352 177.300 -0.640 0.000 1.206 151 P CA 0.256 62.753 63.100 -1.006 0.000 0.781 151 P CB -0.079 31.033 31.700 -0.979 0.000 0.994 152 I N -5.624 114.554 120.570 -0.653 0.000 3.445 152 I HA 0.674 4.874 4.170 0.050 0.000 0.303 152 I C -0.890 175.031 176.117 -0.328 0.000 1.129 152 I CA -1.649 59.362 61.300 -0.482 0.000 0.989 152 I CB 1.775 39.421 38.000 -0.590 0.000 1.314 152 I HN -0.291 nan 8.210 nan 0.000 0.488 153 F N -0.609 119.078 119.950 -0.438 0.000 2.692 153 F HA 0.486 5.042 4.527 0.050 0.000 0.320 153 F C -0.124 175.453 175.800 -0.371 0.000 1.123 153 F CA -0.773 57.000 58.000 -0.379 0.000 0.961 153 F CB 1.926 40.837 39.000 -0.149 0.000 1.383 153 F HN 0.407 nan 8.300 nan 0.000 0.483 154 F N 2.229 121.542 119.950 -1.062 0.000 2.234 154 F HA 0.041 4.599 4.527 0.053 0.000 0.299 154 F C 0.700 176.292 175.800 -0.347 0.000 1.087 154 F CA 0.942 58.490 58.000 -0.754 0.000 1.340 154 F CB -0.251 38.061 39.000 -1.147 0.000 1.031 154 F HN 0.126 nan 8.300 nan 0.000 0.500 155 I N -2.073 118.549 120.570 0.087 0.000 3.042 155 I HA 0.479 4.679 4.170 0.050 0.000 0.310 155 I C 0.528 176.781 176.117 0.228 0.000 1.117 155 I CA -1.148 60.263 61.300 0.186 0.000 1.003 155 I CB 2.345 40.511 38.000 0.277 0.000 1.228 155 I HN -0.070 nan 8.210 nan 0.000 0.443 156 R N 0.139 120.736 120.500 0.163 0.000 2.476 156 R HA 0.392 4.762 4.340 0.050 0.000 0.276 156 R C -0.651 175.730 176.300 0.134 0.000 0.941 156 R CA -0.291 55.892 56.100 0.137 0.000 1.088 156 R CB 0.383 30.739 30.300 0.092 0.000 1.216 156 R HN 0.712 nan 8.270 nan 0.000 0.533 157 D N 1.433 121.928 120.400 0.158 0.000 2.863 157 D HA 0.186 4.856 4.640 0.050 0.000 0.245 157 D C -1.919 174.485 176.300 0.174 0.000 1.211 157 D CA -2.192 51.891 54.000 0.137 0.000 0.888 157 D CB 2.648 43.521 40.800 0.122 0.000 1.483 157 D HN -0.180 nan 8.370 nan 0.000 0.533 158 P HA -0.098 nan 4.420 nan 0.000 0.219 158 P C 1.753 179.165 177.300 0.187 0.000 1.146 158 P CA 0.424 63.613 63.100 0.147 0.000 0.808 158 P CB 0.646 32.386 31.700 0.066 0.000 0.779 159 I N -1.149 119.507 120.570 0.144 0.000 2.916 159 I HA -0.151 4.049 4.170 0.050 0.000 0.267 159 I C 1.703 177.915 176.117 0.158 0.000 1.263 159 I CA 0.778 62.153 61.300 0.126 0.000 1.471 159 I CB -0.059 37.991 38.000 0.084 0.000 1.089 159 I HN -0.143 nan 8.210 nan 0.000 0.468 160 L N -1.142 120.217 121.223 0.226 0.000 2.585 160 L HA 0.034 4.404 4.340 0.050 0.000 0.226 160 L C 1.724 178.763 176.870 0.281 0.000 1.113 160 L CA 0.252 55.254 54.840 0.270 0.000 0.876 160 L CB -0.333 41.944 42.059 0.363 0.000 1.072 160 L HN 0.137 nan 8.230 nan 0.000 0.468 161 F N 2.057 122.107 119.950 0.166 0.000 2.069 161 F HA -0.181 4.375 4.527 0.049 0.000 0.298 161 F C -0.433 175.380 175.800 0.022 0.000 1.113 161 F CA 1.858 59.969 58.000 0.185 0.000 1.214 161 F CB -0.952 38.144 39.000 0.160 0.000 0.978 161 F HN 0.099 nan 8.300 nan 0.000 0.474 162 P HA -0.163 nan 4.420 nan 0.000 0.215 162 P C 1.796 178.689 177.300 -0.677 0.000 1.153 162 P CA 2.288 65.166 63.100 -0.371 0.000 0.853 162 P CB -0.053 31.505 31.700 -0.236 0.000 0.788 163 S N -1.476 113.970 115.700 -0.423 0.000 2.368 163 S HA -0.143 4.357 4.470 0.050 0.000 0.224 163 S C 1.636 175.817 174.600 -0.699 0.000 1.029 163 S CA 0.924 58.871 58.200 -0.423 0.000 0.988 163 S CB -1.183 61.940 63.200 -0.128 0.000 0.838 163 S HN 0.181 nan 8.310 nan 0.000 0.462 164 F N 2.266 121.659 119.950 -0.929 0.000 2.095 164 F HA -0.162 4.396 4.527 0.053 0.000 0.298 164 F C 1.855 177.147 175.800 -0.847 0.000 1.104 164 F CA 1.235 58.500 58.000 -1.226 0.000 1.232 164 F CB -0.125 38.489 39.000 -0.643 0.000 0.987 164 F HN 0.091 nan 8.300 nan 0.000 0.475 165 I N 0.600 120.535 120.570 -1.059 0.000 2.226 165 I HA -0.308 3.892 4.170 0.050 0.000 0.245 165 I C 2.394 178.159 176.117 -0.586 0.000 1.100 165 I CA 1.706 62.447 61.300 -0.933 0.000 1.374 165 I CB -1.850 35.697 38.000 -0.755 0.000 1.057 165 I HN 0.350 nan 8.210 nan 0.000 0.413 166 H N 0.497 119.233 119.070 -0.556 0.000 2.319 166 H HA -0.146 4.440 4.556 0.050 0.000 0.299 166 H C 2.472 177.530 175.328 -0.450 0.000 1.092 166 H CA 1.610 57.414 56.048 -0.406 0.000 1.302 166 H CB 0.149 29.734 29.762 -0.296 0.000 1.373 166 H HN 0.382 nan 8.280 nan 0.000 0.497 167 S N 0.560 115.990 115.700 -0.450 0.000 2.419 167 S HA -0.152 4.348 4.470 0.050 0.000 0.233 167 S C 1.854 176.115 174.600 -0.566 0.000 1.016 167 S CA 0.901 58.810 58.200 -0.486 0.000 0.974 167 S CB 0.018 62.860 63.200 -0.598 0.000 0.786 167 S HN 0.376 nan 8.310 nan 0.000 0.492 168 Q N 0.869 120.238 119.800 -0.718 0.000 2.331 168 Q HA 0.268 4.638 4.340 0.050 0.000 0.203 168 Q C 0.898 176.647 176.000 -0.418 0.000 0.944 168 Q CA 0.664 56.071 55.803 -0.661 0.000 0.892 168 Q CB 0.098 28.318 28.738 -0.863 0.000 0.983 168 Q HN 0.662 nan 8.270 nan 0.000 0.482 169 K N 0.315 120.498 120.400 -0.361 0.000 2.617 169 K HA 0.333 4.683 4.320 0.050 0.000 0.298 169 K C 0.228 176.680 176.600 -0.246 0.000 0.984 169 K CA -0.648 55.477 56.287 -0.269 0.000 1.299 169 K CB 0.485 32.843 32.500 -0.236 0.000 1.608 169 K HN -0.118 nan 8.250 nan 0.000 0.730 170 R N 1.161 121.508 120.500 -0.255 0.000 2.500 170 R HA 0.117 4.487 4.340 0.050 0.000 0.275 170 R C -0.174 176.012 176.300 -0.189 0.000 1.051 170 R CA -0.516 55.430 56.100 -0.257 0.000 1.088 170 R CB 0.329 30.364 30.300 -0.443 0.000 1.063 170 R HN 0.446 nan 8.270 nan 0.000 0.511 171 N N 2.481 121.100 118.700 -0.135 0.000 2.483 171 N HA 0.003 4.773 4.740 0.050 0.000 0.264 171 N C -1.470 174.005 175.510 -0.058 0.000 1.197 171 N CA -1.218 51.779 53.050 -0.088 0.000 0.927 171 N CB 0.789 39.244 38.487 -0.053 0.000 1.065 171 N HN 0.325 nan 8.380 nan 0.000 0.461 172 P HA -0.224 nan 4.420 nan 0.000 0.221 172 P C 0.552 177.843 177.300 -0.014 0.000 1.145 172 P CA 1.411 64.479 63.100 -0.054 0.000 0.795 172 P CB 0.307 31.957 31.700 -0.084 0.000 0.775 173 Q N 0.053 119.848 119.800 -0.009 0.000 2.387 173 Q HA -0.029 4.341 4.340 0.050 0.000 0.208 173 Q C 2.123 178.133 176.000 0.018 0.000 0.935 173 Q CA 1.498 57.301 55.803 -0.001 0.000 0.891 173 Q CB -0.174 28.560 28.738 -0.006 0.000 1.007 173 Q HN 0.201 nan 8.270 nan 0.000 0.548 174 T N -3.232 111.336 114.554 0.023 0.000 3.043 174 T HA -0.043 4.337 4.350 0.050 0.000 0.263 174 T C 0.401 175.164 174.700 0.105 0.000 1.094 174 T CA 1.022 63.145 62.100 0.039 0.000 1.127 174 T CB -0.160 68.717 68.868 0.015 0.000 0.905 174 T HN 0.622 nan 8.240 nan 0.000 0.490 175 H N -0.093 118.949 119.070 -0.047 0.000 3.022 175 H HA -0.100 4.486 4.556 0.050 0.000 0.258 175 H C -0.727 174.573 175.328 -0.045 0.000 1.212 175 H CA 0.524 56.542 56.048 -0.051 0.000 1.126 175 H CB -2.240 27.497 29.762 -0.042 0.000 1.267 175 H HN 0.546 nan 8.280 nan 0.000 0.345 176 L N 0.475 121.661 121.223 -0.061 0.000 2.334 176 L HA 0.394 4.764 4.340 0.050 0.000 0.272 176 L C 0.805 177.612 176.870 -0.105 0.000 1.020 176 L CA -1.082 53.712 54.840 -0.077 0.000 0.812 176 L CB 1.456 43.498 42.059 -0.029 0.000 1.264 176 L HN 0.038 nan 8.230 nan 0.000 0.439 177 K N 1.073 121.417 120.400 -0.095 0.000 2.436 177 K HA 0.069 4.419 4.320 0.050 0.000 0.275 177 K C -0.740 175.824 176.600 -0.060 0.000 0.999 177 K CA 0.125 56.360 56.287 -0.087 0.000 0.980 177 K CB 0.374 32.846 32.500 -0.046 0.000 0.919 177 K HN 0.400 nan 8.250 nan 0.000 0.484 178 D N 3.383 123.741 120.400 -0.070 0.000 2.469 178 D HA 0.152 4.822 4.640 0.050 0.000 0.251 178 D C -1.881 174.398 176.300 -0.034 0.000 1.173 178 D CA -2.256 51.712 54.000 -0.053 0.000 0.882 178 D CB 1.543 42.305 40.800 -0.064 0.000 1.129 178 D HN 0.179 nan 8.370 nan 0.000 0.549 179 P HA -0.072 nan 4.420 nan 0.000 0.222 179 P C 0.628 177.992 177.300 0.108 0.000 1.147 179 P CA 0.564 63.698 63.100 0.057 0.000 0.790 179 P CB 0.837 32.476 31.700 -0.101 0.000 0.780 180 D N -0.667 119.750 120.400 0.029 0.000 2.123 180 D HA -0.044 4.626 4.640 0.050 0.000 0.200 180 D C 2.150 178.462 176.300 0.021 0.000 0.976 180 D CA 1.107 55.121 54.000 0.024 0.000 0.831 180 D CB -0.563 40.241 40.800 0.007 0.000 0.974 180 D HN 0.129 nan 8.370 nan 0.000 0.469 181 M N -0.338 119.245 119.600 -0.028 0.000 2.099 181 M HA -0.132 4.378 4.480 0.050 0.000 0.262 181 M C 2.227 178.433 176.300 -0.157 0.000 1.067 181 M CA 0.821 56.077 55.300 -0.073 0.000 1.124 181 M CB -0.107 32.420 32.600 -0.122 0.000 1.353 181 M HN -0.096 nan 8.290 nan 0.000 0.410 182 V N -0.992 118.772 119.914 -0.251 0.000 2.255 182 V HA -0.278 3.872 4.120 0.050 0.000 0.247 182 V C 1.688 177.415 176.094 -0.613 0.000 1.051 182 V CA 2.069 64.013 62.300 -0.593 0.000 1.018 182 V CB -0.715 30.772 31.823 -0.560 0.000 0.641 182 V HN 0.589 nan 8.190 nan 0.000 0.445 183 W N -0.335 120.946 121.300 -0.031 0.000 2.770 183 W HA 0.037 4.725 4.660 0.047 0.000 0.256 183 W C 2.188 178.739 176.519 0.054 0.000 1.291 183 W CA 0.683 58.084 57.345 0.093 0.000 1.396 183 W CB -0.191 29.325 29.460 0.093 0.000 1.114 183 W HN 0.280 nan 8.180 nan 0.000 0.637 184 D N -0.100 120.401 120.400 0.168 0.000 2.117 184 D HA -0.226 4.444 4.640 0.050 0.000 0.198 184 D C 1.832 178.222 176.300 0.150 0.000 0.982 184 D CA 1.193 55.273 54.000 0.133 0.000 0.828 184 D CB -0.402 40.468 40.800 0.116 0.000 0.967 184 D HN 0.104 nan 8.370 nan 0.000 0.464 185 F N -0.320 119.617 119.950 -0.022 0.000 2.075 185 F HA -0.132 4.426 4.527 0.051 0.000 0.297 185 F C 1.895 177.756 175.800 0.101 0.000 1.113 185 F CA 1.380 59.370 58.000 -0.015 0.000 1.218 185 F CB -0.224 38.695 39.000 -0.134 0.000 0.984 185 F HN 0.019 nan 8.300 nan 0.000 0.472 186 W N 1.014 122.336 121.300 0.036 0.000 2.358 186 W HA -0.177 4.517 4.660 0.057 0.000 0.303 186 W C 3.109 179.580 176.519 -0.080 0.000 1.208 186 W CA 1.858 59.158 57.345 -0.075 0.000 1.274 186 W CB -1.719 27.664 29.460 -0.129 0.000 1.138 186 W HN 0.261 nan 8.180 nan 0.000 0.515 187 S N -0.241 115.616 115.700 0.262 0.000 2.402 187 S HA -0.133 4.367 4.470 0.050 0.000 0.229 187 S C 1.918 176.525 174.600 0.012 0.000 1.021 187 S CA 1.094 59.365 58.200 0.120 0.000 0.974 187 S CB -0.899 62.388 63.200 0.145 0.000 0.800 187 S HN 0.250 nan 8.310 nan 0.000 0.484 188 L N 0.083 121.293 121.223 -0.022 0.000 2.395 188 L HA 0.190 4.560 4.340 0.050 0.000 0.218 188 L C 0.797 177.570 176.870 -0.160 0.000 1.130 188 L CA 0.447 55.241 54.840 -0.075 0.000 0.826 188 L CB -0.075 41.943 42.059 -0.068 0.000 0.941 188 L HN 0.148 nan 8.230 nan 0.000 0.451 189 R N 0.325 120.681 120.500 -0.240 0.000 2.564 189 R HA 0.223 4.593 4.340 0.050 0.000 0.282 189 R C -1.972 174.239 176.300 -0.149 0.000 1.573 189 R CA -1.861 54.088 56.100 -0.251 0.000 1.588 189 R CB 0.242 30.243 30.300 -0.498 0.000 1.154 189 R HN -0.054 nan 8.270 nan 0.000 0.606 190 P HA -0.162 nan 4.420 nan 0.000 0.231 190 P C 0.769 177.998 177.300 -0.118 0.000 1.158 190 P CA 0.868 63.890 63.100 -0.131 0.000 0.763 190 P CB 0.406 32.031 31.700 -0.125 0.000 0.805 191 E N 0.940 121.085 120.200 -0.091 0.000 2.338 191 E HA -0.110 4.270 4.350 0.050 0.000 0.197 191 E C 1.498 178.046 176.600 -0.087 0.000 1.007 191 E CA 1.279 57.636 56.400 -0.071 0.000 0.849 191 E CB -0.937 28.741 29.700 -0.037 0.000 0.774 191 E HN 0.341 nan 8.360 nan 0.000 0.506 192 S N 0.676 116.313 115.700 -0.105 0.000 2.561 192 S HA 0.026 4.526 4.470 0.050 0.000 0.225 192 S C 2.075 176.541 174.600 -0.223 0.000 0.977 192 S CA 0.063 58.175 58.200 -0.147 0.000 0.926 192 S CB -0.577 62.550 63.200 -0.122 0.000 0.769 192 S HN 0.194 nan 8.310 nan 0.000 0.533 193 L N 0.803 121.923 121.223 -0.172 0.000 2.043 193 L HA -0.194 4.176 4.340 0.050 0.000 0.212 193 L C 2.856 179.729 176.870 0.006 0.000 1.075 193 L CA 2.123 56.896 54.840 -0.113 0.000 0.752 193 L CB -0.775 41.212 42.059 -0.119 0.000 0.891 193 L HN 0.510 nan 8.230 nan 0.000 0.432 194 H N -0.877 118.094 119.070 -0.165 0.000 2.293 194 H HA -0.244 4.347 4.556 0.059 0.000 0.300 194 H C 2.382 177.516 175.328 -0.324 0.000 1.082 194 H CA 1.506 57.425 56.048 -0.215 0.000 1.308 194 H CB 0.347 29.962 29.762 -0.245 0.000 1.375 194 H HN 0.191 nan 8.280 nan 0.000 0.495 195 Q N 0.556 120.126 119.800 -0.383 0.000 2.224 195 Q HA -0.071 4.299 4.340 0.050 0.000 0.203 195 Q C 2.200 177.942 176.000 -0.430 0.000 0.970 195 Q CA 1.131 56.545 55.803 -0.650 0.000 0.865 195 Q CB -0.173 27.841 28.738 -1.207 0.000 0.922 195 Q HN 0.331 nan 8.270 nan 0.000 0.445 196 V N -0.091 119.666 119.914 -0.262 0.000 2.427 196 V HA -0.196 3.954 4.120 0.050 0.000 0.248 196 V C 2.116 178.361 176.094 0.251 0.000 1.051 196 V CA 1.823 64.091 62.300 -0.054 0.000 1.048 196 V CB -0.500 31.146 31.823 -0.294 0.000 0.666 196 V HN 0.337 nan 8.190 nan 0.000 0.456 197 S N -0.369 115.462 115.700 0.217 0.000 2.383 197 S HA -0.146 4.354 4.470 0.050 0.000 0.227 197 S C 1.756 176.493 174.600 0.229 0.000 1.026 197 S CA 1.551 59.969 58.200 0.363 0.000 0.981 197 S CB -0.391 63.064 63.200 0.426 0.000 0.818 197 S HN 0.613 nan 8.310 nan 0.000 0.472 198 F N 2.063 121.863 119.950 -0.251 0.000 2.113 198 F HA -0.034 4.519 4.527 0.045 0.000 0.297 198 F C 1.922 177.710 175.800 -0.020 0.000 1.103 198 F CA 0.836 58.683 58.000 -0.255 0.000 1.248 198 F CB -0.355 38.355 39.000 -0.484 0.000 0.999 198 F HN 0.127 nan 8.300 nan 0.000 0.475 199 L N -0.276 121.019 121.223 0.121 0.000 2.042 199 L HA -0.184 4.186 4.340 0.050 0.000 0.210 199 L C 1.541 178.349 176.870 -0.104 0.000 1.076 199 L CA 1.942 56.798 54.840 0.027 0.000 0.749 199 L CB -1.087 41.013 42.059 0.068 0.000 0.893 199 L HN 0.127 nan 8.230 nan 0.000 0.432 200 F N -0.618 119.387 119.950 0.091 0.000 2.731 200 F HA 0.175 4.731 4.527 0.048 0.000 0.304 200 F C 1.578 177.414 175.800 0.059 0.000 1.133 200 F CA 0.202 58.264 58.000 0.103 0.000 1.380 200 F CB -0.593 38.506 39.000 0.166 0.000 1.079 200 F HN 0.162 nan 8.300 nan 0.000 0.550 201 S N -1.235 114.535 115.700 0.116 0.000 2.694 201 S HA 0.147 4.647 4.470 0.050 0.000 0.278 201 S C 1.183 175.752 174.600 -0.051 0.000 1.152 201 S CA -0.717 57.510 58.200 0.045 0.000 1.010 201 S CB 0.791 64.022 63.200 0.052 0.000 1.104 201 S HN 0.079 nan 8.310 nan 0.000 0.547 202 D N 0.707 121.069 120.400 -0.063 0.000 2.149 202 D HA -0.084 4.586 4.640 0.050 0.000 0.198 202 D C 1.814 178.057 176.300 -0.094 0.000 0.990 202 D CA 1.008 54.971 54.000 -0.061 0.000 0.839 202 D CB -0.235 40.537 40.800 -0.047 0.000 0.948 202 D HN 0.451 nan 8.370 nan 0.000 0.460 203 R N 0.615 120.999 120.500 -0.194 0.000 2.357 203 R HA -0.001 4.369 4.340 0.050 0.000 0.202 203 R C 2.090 178.300 176.300 -0.150 0.000 1.047 203 R CA 0.523 56.500 56.100 -0.205 0.000 1.034 203 R CB -0.689 29.325 30.300 -0.476 0.000 0.875 203 R HN 0.184 nan 8.270 nan 0.000 0.473 204 G N 1.166 109.875 108.800 -0.152 0.000 2.448 204 G HA2 -0.117 3.873 3.960 0.050 0.000 0.219 204 G HA3 -0.117 3.873 3.960 0.050 0.000 0.219 204 G C 0.853 175.742 174.900 -0.018 0.000 1.127 204 G CA 0.286 45.336 45.100 -0.083 0.000 0.766 204 G HN 0.250 nan 8.290 nan 0.000 0.552 205 I N 1.323 121.885 120.570 -0.013 0.000 2.623 205 I HA 0.255 4.455 4.170 0.050 0.000 0.275 205 I C -2.706 173.424 176.117 0.022 0.000 1.108 205 I CA -2.024 59.280 61.300 0.007 0.000 1.120 205 I CB 2.467 40.457 38.000 -0.017 0.000 1.249 205 I HN -0.163 nan 8.210 nan 0.000 0.500 206 P HA -0.007 nan 4.420 nan 0.000 0.269 206 P C -0.374 176.969 177.300 0.073 0.000 1.215 206 P CA -0.151 63.001 63.100 0.087 0.000 0.780 206 P CB 0.666 32.446 31.700 0.133 0.000 0.898 207 D N 2.258 122.713 120.400 0.092 0.000 2.517 207 D HA 0.323 4.993 4.640 0.050 0.000 0.220 207 D C 0.805 177.229 176.300 0.208 0.000 1.158 207 D CA 0.730 54.809 54.000 0.132 0.000 0.992 207 D CB -1.088 39.743 40.800 0.053 0.000 1.058 207 D HN 0.573 nan 8.370 nan 0.000 0.516 208 G N 3.263 112.148 108.800 0.141 0.000 2.725 208 G HA2 -0.254 3.736 3.960 0.050 0.000 0.220 208 G HA3 -0.254 3.736 3.960 0.050 0.000 0.220 208 G C 0.648 175.402 174.900 -0.243 0.000 1.357 208 G CA -0.397 44.635 45.100 -0.113 0.000 0.866 208 G HN 0.552 nan 8.290 nan 0.000 0.548 209 H N 0.278 119.211 119.070 -0.228 0.000 2.547 209 H HA 0.097 4.683 4.556 0.049 0.000 0.272 209 H C 2.747 177.832 175.328 -0.404 0.000 0.971 209 H CA 1.204 56.902 56.048 -0.583 0.000 1.245 209 H CB 0.195 29.078 29.762 -1.465 0.000 1.440 209 H HN 0.511 nan 8.280 nan 0.000 0.540 210 R N 0.357 120.757 120.500 -0.167 0.000 2.235 210 R HA -0.019 4.351 4.340 0.050 0.000 0.213 210 R C 0.417 176.511 176.300 -0.344 0.000 1.059 210 R CA 0.612 56.584 56.100 -0.213 0.000 0.997 210 R CB 0.112 30.183 30.300 -0.382 0.000 0.884 210 R HN 0.368 nan 8.270 nan 0.000 0.462 211 H N 0.297 119.385 119.070 0.029 0.000 2.524 211 H HA 0.234 4.819 4.556 0.049 0.000 0.297 211 H C 0.063 175.473 175.328 0.136 0.000 1.115 211 H CA 0.034 56.112 56.048 0.051 0.000 1.027 211 H CB -0.009 29.769 29.762 0.027 0.000 1.591 211 H HN 0.194 nan 8.280 nan 0.000 0.543 212 M N -1.263 118.529 119.600 0.319 0.000 2.631 212 M HA 0.476 4.986 4.480 0.050 0.000 0.288 212 M C -1.194 175.412 176.300 0.510 0.000 1.260 212 M CA -1.104 54.413 55.300 0.362 0.000 0.842 212 M CB 2.196 34.987 32.600 0.319 0.000 1.743 212 M HN -0.269 nan 8.290 nan 0.000 0.461 213 N N 0.126 119.063 118.700 0.395 0.000 2.458 213 N HA 0.755 5.525 4.740 0.050 0.000 0.271 213 N C -0.626 174.895 175.510 0.018 0.000 1.210 213 N CA -0.129 53.056 53.050 0.225 0.000 0.978 213 N CB 1.646 40.100 38.487 -0.053 0.000 1.206 213 N HN 0.891 nan 8.380 nan 0.000 0.536 214 G N -0.412 108.005 108.800 -0.639 0.000 2.482 214 G HA2 0.668 4.658 3.960 0.050 0.000 0.317 214 G HA3 0.668 4.658 3.960 0.050 0.000 0.317 214 G C -1.760 172.069 174.900 -1.784 0.000 1.241 214 G CA -0.260 43.988 45.100 -1.421 0.000 0.967 214 G HN 0.399 nan 8.290 nan 0.000 0.482 215 Y N -0.448 119.292 120.300 -0.934 0.000 2.513 215 Y HA 0.459 5.040 4.550 0.052 0.000 0.340 215 Y C 1.088 176.811 175.900 -0.295 0.000 1.055 215 Y CA -0.429 57.337 58.100 -0.557 0.000 1.020 215 Y CB 2.546 40.768 38.460 -0.397 0.000 1.301 215 Y HN 0.648 nan 8.280 nan 0.000 0.453 216 G N 0.106 108.937 108.800 0.053 0.000 2.572 216 G HA2 0.119 4.109 3.960 0.050 0.000 0.216 216 G HA3 0.119 4.109 3.960 0.050 0.000 0.216 216 G C 0.882 175.863 174.900 0.134 0.000 1.133 216 G CA 0.922 46.155 45.100 0.222 0.000 0.791 216 G HN 0.731 nan 8.290 nan 0.000 0.538 217 S N -0.872 114.780 115.700 -0.081 0.000 2.557 217 S HA -0.248 4.252 4.470 0.050 0.000 0.240 217 S C 0.984 175.397 174.600 -0.310 0.000 1.210 217 S CA 1.328 59.351 58.200 -0.294 0.000 2.526 217 S CB -1.301 61.653 63.200 -0.409 0.000 1.373 217 S HN 0.678 nan 8.310 nan 0.000 0.497 218 H N 1.977 120.967 119.070 -0.134 0.000 2.801 218 H HA 0.276 4.862 4.556 0.050 0.000 0.377 218 H C 0.546 175.662 175.328 -0.354 0.000 1.304 218 H CA 1.089 56.952 56.048 -0.309 0.000 1.451 218 H CB -0.057 29.364 29.762 -0.569 0.000 1.474 218 H HN 0.404 nan 8.280 nan 0.000 0.620 219 T N 2.346 116.763 114.554 -0.228 0.000 2.806 219 T HA 0.360 4.740 4.350 0.050 0.000 0.290 219 T C -0.074 174.505 174.700 -0.202 0.000 0.966 219 T CA -0.236 61.755 62.100 -0.182 0.000 1.060 219 T CB 0.091 68.967 68.868 0.013 0.000 0.927 219 T HN 0.208 nan 8.240 nan 0.000 0.485 220 F N 1.238 121.245 119.950 0.096 0.000 2.613 220 F HA 0.634 5.190 4.527 0.049 0.000 0.342 220 F C 0.451 176.416 175.800 0.276 0.000 1.066 220 F CA -1.202 56.917 58.000 0.199 0.000 1.002 220 F CB 1.646 40.831 39.000 0.308 0.000 1.319 220 F HN 0.238 nan 8.300 nan 0.000 0.495 221 K N 1.442 122.123 120.400 0.468 0.000 2.270 221 K HA 0.687 5.037 4.320 0.050 0.000 0.255 221 K C -1.810 174.908 176.600 0.198 0.000 0.936 221 K CA -0.456 56.017 56.287 0.310 0.000 0.809 221 K CB 1.270 33.919 32.500 0.248 0.000 1.131 221 K HN 0.579 nan 8.250 nan 0.000 0.427 222 L N 3.731 125.019 121.223 0.107 0.000 2.334 222 L HA 0.595 4.965 4.340 0.050 0.000 0.276 222 L C -0.932 175.946 176.870 0.012 0.000 1.014 222 L CA -1.315 53.575 54.840 0.083 0.000 0.815 222 L CB 2.032 44.148 42.059 0.095 0.000 1.268 222 L HN 0.348 nan 8.230 nan 0.000 0.428 223 V N 1.663 121.586 119.914 0.015 0.000 2.577 223 V HA 0.349 4.499 4.120 0.050 0.000 0.303 223 V C -0.435 175.669 176.094 0.017 0.000 1.042 223 V CA -0.863 61.422 62.300 -0.024 0.000 0.872 223 V CB 1.885 33.699 31.823 -0.016 0.000 0.998 223 V HN 0.913 nan 8.190 nan 0.000 0.423 224 N N 3.979 122.685 118.700 0.011 0.000 2.491 224 N HA 0.532 5.302 4.740 0.050 0.000 0.279 224 N C 1.137 176.654 175.510 0.012 0.000 1.236 224 N CA -0.107 52.955 53.050 0.020 0.000 0.982 224 N CB 1.038 39.530 38.487 0.008 0.000 1.194 224 N HN 0.552 nan 8.380 nan 0.000 0.582 225 A N 0.195 123.020 122.820 0.010 0.000 1.948 225 A HA -0.248 4.102 4.320 0.050 0.000 0.220 225 A C 1.618 179.205 177.584 0.004 0.000 1.177 225 A CA 1.842 53.883 52.037 0.007 0.000 0.636 225 A CB -1.422 17.581 19.000 0.005 0.000 0.815 225 A HN 0.850 nan 8.150 nan 0.000 0.449 226 N N -1.334 117.365 118.700 -0.002 0.000 2.512 226 N HA 0.219 4.989 4.740 0.050 0.000 0.183 226 N C 1.018 176.529 175.510 0.002 0.000 1.073 226 N CA 0.702 53.749 53.050 -0.005 0.000 0.911 226 N CB 0.006 38.484 38.487 -0.014 0.000 0.964 226 N HN 0.684 nan 8.380 nan 0.000 0.447 227 G N 0.592 109.399 108.800 0.012 0.000 2.141 227 G HA2 -0.253 3.737 3.960 0.050 0.000 0.231 227 G HA3 -0.253 3.737 3.960 0.050 0.000 0.231 227 G C -0.387 174.538 174.900 0.042 0.000 0.984 227 G CA -0.346 44.780 45.100 0.043 0.000 0.660 227 G HN 0.344 nan 8.290 nan 0.000 0.525 228 E N 0.184 120.370 120.200 -0.022 0.000 2.313 228 E HA 0.667 5.047 4.350 0.050 0.000 0.272 228 E C 0.413 176.903 176.600 -0.182 0.000 1.038 228 E CA 0.244 56.589 56.400 -0.091 0.000 0.863 228 E CB 1.482 31.139 29.700 -0.073 0.000 1.060 228 E HN 0.750 nan 8.360 nan 0.000 0.402 229 A N 1.860 124.449 122.820 -0.385 0.000 2.413 229 A HA 0.738 5.088 4.320 0.050 0.000 0.307 229 A C -0.823 176.554 177.584 -0.345 0.000 1.087 229 A CA -0.690 51.067 52.037 -0.467 0.000 0.750 229 A CB 1.301 19.733 19.000 -0.947 0.000 1.296 229 A HN 0.429 nan 8.150 nan 0.000 0.423 230 V N -1.712 118.154 119.914 -0.079 0.000 3.159 230 V HA 0.788 4.938 4.120 0.050 0.000 0.308 230 V C -1.364 174.753 176.094 0.039 0.000 1.190 230 V CA -1.067 61.273 62.300 0.067 0.000 1.037 230 V CB 1.214 33.075 31.823 0.062 0.000 1.060 230 V HN 0.773 nan 8.190 nan 0.000 0.437 231 Y N 1.190 121.637 120.300 0.244 0.000 2.376 231 Y HA 0.833 5.413 4.550 0.051 0.000 0.325 231 Y C 0.680 176.734 175.900 0.257 0.000 1.199 231 Y CA -0.162 58.076 58.100 0.230 0.000 1.206 231 Y CB 1.636 40.227 38.460 0.218 0.000 1.229 231 Y HN 1.261 nan 8.280 nan 0.000 0.480 232 C N 0.770 120.290 119.300 0.367 0.000 3.323 232 C HA 0.811 5.301 4.460 0.050 0.000 0.324 232 C C -1.571 173.226 174.990 -0.322 0.000 1.428 232 C CA -1.240 57.810 59.018 0.054 0.000 1.368 232 C CB 2.114 29.732 27.740 -0.204 0.000 1.731 232 C HN 0.717 nan 8.230 nan 0.000 0.455 233 K N 0.671 120.770 120.400 -0.502 0.000 2.422 233 K HA 0.632 4.982 4.320 0.050 0.000 0.251 233 K C -1.784 174.514 176.600 -0.503 0.000 0.933 233 K CA -0.119 55.830 56.287 -0.565 0.000 0.798 233 K CB 1.813 33.920 32.500 -0.655 0.000 1.238 233 K HN 0.723 nan 8.250 nan 0.000 0.428 234 F N 2.408 122.245 119.950 -0.187 0.000 2.420 234 F HA 0.352 4.910 4.527 0.051 0.000 0.342 234 F C 0.782 176.340 175.800 -0.403 0.000 1.113 234 F CA -0.283 57.585 58.000 -0.220 0.000 1.059 234 F CB 1.021 39.960 39.000 -0.103 0.000 1.128 234 F HN 0.244 nan 8.300 nan 0.000 0.475 235 H N 3.345 122.354 119.070 -0.101 0.000 2.679 235 H HA 0.312 4.897 4.556 0.049 0.000 0.360 235 H C -1.470 173.801 175.328 -0.094 0.000 1.105 235 H CA -0.780 55.180 56.048 -0.146 0.000 1.196 235 H CB 2.140 31.873 29.762 -0.048 0.000 1.636 235 H HN 0.696 nan 8.280 nan 0.000 0.531 236 Y N 0.582 120.784 120.300 -0.164 0.000 2.445 236 Y HA 0.366 4.947 4.550 0.052 0.000 0.332 236 Y C -0.416 175.630 175.900 0.244 0.000 1.037 236 Y CA -1.287 56.839 58.100 0.043 0.000 1.296 236 Y CB 0.659 39.108 38.460 -0.019 0.000 1.099 236 Y HN 0.111 nan 8.280 nan 0.000 0.496 237 K N 1.782 122.441 120.400 0.431 0.000 2.270 237 K HA 0.150 4.500 4.320 0.050 0.000 0.276 237 K C 0.194 177.051 176.600 0.429 0.000 1.023 237 K CA -0.301 56.207 56.287 0.368 0.000 0.955 237 K CB 1.674 34.364 32.500 0.315 0.000 0.975 237 K HN 0.769 nan 8.250 nan 0.000 0.471 238 T N 1.760 116.489 114.554 0.292 0.000 2.799 238 T HA 0.025 4.405 4.350 0.050 0.000 0.296 238 T C 0.466 175.094 174.700 -0.121 0.000 0.947 238 T CA -0.379 61.646 62.100 -0.125 0.000 1.141 238 T CB 0.090 68.937 68.868 -0.035 0.000 0.891 238 T HN 0.269 nan 8.240 nan 0.000 0.533 239 D N 3.897 124.139 120.400 -0.264 0.000 2.363 239 D HA 0.011 4.681 4.640 0.050 0.000 0.220 239 D C 1.612 177.835 176.300 -0.127 0.000 0.994 239 D CA 0.696 54.623 54.000 -0.122 0.000 0.890 239 D CB 0.356 41.095 40.800 -0.101 0.000 0.906 239 D HN 0.605 nan 8.370 nan 0.000 0.530 240 Q N -0.081 119.588 119.800 -0.219 0.000 2.408 240 Q HA 0.329 4.699 4.340 0.050 0.000 0.205 240 Q C 0.741 176.788 176.000 0.078 0.000 0.919 240 Q CA 0.318 56.043 55.803 -0.130 0.000 0.932 240 Q CB 0.760 29.259 28.738 -0.398 0.000 1.058 240 Q HN 0.188 nan 8.270 nan 0.000 0.517 241 G N 0.509 109.347 108.800 0.063 0.000 2.721 241 G HA2 -0.182 3.808 3.960 0.050 0.000 0.686 241 G HA3 -0.182 3.808 3.960 0.050 0.000 0.686 241 G C -0.678 174.343 174.900 0.202 0.000 1.236 241 G CA -0.935 44.241 45.100 0.127 0.000 0.786 241 G HN 0.063 nan 8.290 nan 0.000 0.616 242 I N 1.286 121.948 120.570 0.153 0.000 2.648 242 I HA 0.354 4.554 4.170 0.050 0.000 0.284 242 I C 0.747 176.917 176.117 0.088 0.000 1.153 242 I CA 0.777 62.170 61.300 0.154 0.000 1.426 242 I CB 1.139 39.221 38.000 0.138 0.000 1.381 242 I HN 0.708 nan 8.210 nan 0.000 0.571 243 K N 5.820 126.262 120.400 0.070 0.000 2.571 243 K HA 0.376 4.726 4.320 0.050 0.000 0.252 243 K C -1.363 175.233 176.600 -0.006 0.000 0.956 243 K CA -0.621 55.634 56.287 -0.054 0.000 0.822 243 K CB 1.661 33.962 32.500 -0.332 0.000 1.286 243 K HN 0.578 nan 8.250 nan 0.000 0.439 244 N N 3.087 121.777 118.700 -0.017 0.000 2.545 244 N HA 0.524 5.294 4.740 0.050 0.000 0.289 244 N C -0.966 174.529 175.510 -0.026 0.000 1.279 244 N CA -0.631 52.417 53.050 -0.004 0.000 0.824 244 N CB 1.259 39.743 38.487 -0.005 0.000 1.395 244 N HN 0.381 nan 8.380 nan 0.000 0.526 245 L N 0.876 122.081 121.223 -0.030 0.000 2.317 245 L HA 0.352 4.722 4.340 0.050 0.000 0.281 245 L C 0.883 177.727 176.870 -0.043 0.000 1.024 245 L CA -0.715 54.093 54.840 -0.054 0.000 0.810 245 L CB 1.591 43.594 42.059 -0.095 0.000 1.240 245 L HN 0.639 nan 8.230 nan 0.000 0.427 246 S N 1.525 117.201 115.700 -0.041 0.000 2.589 246 S HA 0.116 4.616 4.470 0.050 0.000 0.265 246 S C 1.181 175.768 174.600 -0.022 0.000 1.342 246 S CA -0.846 57.339 58.200 -0.025 0.000 1.005 246 S CB 1.324 64.511 63.200 -0.021 0.000 0.909 246 S HN 0.344 nan 8.310 nan 0.000 0.555 247 V N 1.952 121.864 119.914 -0.002 0.000 2.392 247 V HA -0.169 3.981 4.120 0.050 0.000 0.249 247 V C 2.517 178.612 176.094 0.000 0.000 1.059 247 V CA 2.383 64.688 62.300 0.009 0.000 1.051 247 V CB -1.374 30.472 31.823 0.038 0.000 0.658 247 V HN 0.878 nan 8.190 nan 0.000 0.455 248 E N 0.039 120.238 120.200 -0.002 0.000 2.047 248 E HA -0.169 4.211 4.350 0.050 0.000 0.191 248 E C 1.974 178.559 176.600 -0.027 0.000 0.987 248 E CA 1.340 57.736 56.400 -0.006 0.000 0.799 248 E CB -0.370 29.328 29.700 -0.002 0.000 0.752 248 E HN 0.535 nan 8.360 nan 0.000 0.449 249 D N 0.325 120.699 120.400 -0.042 0.000 2.117 249 D HA -0.082 4.588 4.640 0.050 0.000 0.198 249 D C 1.889 178.125 176.300 -0.108 0.000 0.982 249 D CA 1.472 55.428 54.000 -0.074 0.000 0.828 249 D CB -0.362 40.388 40.800 -0.083 0.000 0.967 249 D HN 0.196 nan 8.370 nan 0.000 0.464 250 A N 1.033 123.795 122.820 -0.097 0.000 1.902 250 A HA -0.075 4.275 4.320 0.050 0.000 0.217 250 A C 2.299 179.837 177.584 -0.077 0.000 1.181 250 A CA 2.265 54.237 52.037 -0.108 0.000 0.623 250 A CB -0.670 18.288 19.000 -0.070 0.000 0.818 250 A HN 0.240 nan 8.150 nan 0.000 0.443 251 A N -0.509 122.285 122.820 -0.043 0.000 1.873 251 A HA -0.146 4.204 4.320 0.050 0.000 0.215 251 A C 2.276 179.842 177.584 -0.030 0.000 1.186 251 A CA 1.628 53.651 52.037 -0.022 0.000 0.616 251 A CB -0.526 18.472 19.000 -0.002 0.000 0.823 251 A HN 0.517 nan 8.150 nan 0.000 0.442 252 R N -0.390 120.087 120.500 -0.038 0.000 2.091 252 R HA -0.080 4.290 4.340 0.050 0.000 0.238 252 R C 1.949 178.220 176.300 -0.049 0.000 1.136 252 R CA 1.605 57.684 56.100 -0.036 0.000 0.959 252 R CB -0.391 29.887 30.300 -0.036 0.000 0.856 252 R HN 0.546 nan 8.270 nan 0.000 0.437 253 L N 0.590 121.758 121.223 -0.092 0.000 2.201 253 L HA -0.108 4.262 4.340 0.050 0.000 0.212 253 L C 2.483 179.314 176.870 -0.065 0.000 1.105 253 L CA 1.259 56.027 54.840 -0.119 0.000 0.775 253 L CB -0.348 41.530 42.059 -0.302 0.000 0.913 253 L HN 0.318 nan 8.230 nan 0.000 0.440 254 S N -1.226 114.443 115.700 -0.051 0.000 2.474 254 S HA -0.203 4.297 4.470 0.050 0.000 0.235 254 S C 1.883 176.483 174.600 -0.001 0.000 0.997 254 S CA 0.817 59.007 58.200 -0.017 0.000 0.949 254 S CB -0.087 63.106 63.200 -0.012 0.000 0.766 254 S HN 0.443 nan 8.310 nan 0.000 0.517 255 Q N 1.238 121.034 119.800 -0.005 0.000 2.178 255 Q HA 0.077 4.447 4.340 0.050 0.000 0.195 255 Q C 1.930 177.935 176.000 0.008 0.000 0.960 255 Q CA 1.154 56.959 55.803 0.003 0.000 0.843 255 Q CB -0.253 28.486 28.738 0.001 0.000 0.927 255 Q HN 0.756 nan 8.270 nan 0.000 0.487 256 E N 0.528 120.731 120.200 0.005 0.000 2.077 256 E HA -0.136 4.244 4.350 0.050 0.000 0.193 256 E C 0.012 176.632 176.600 0.033 0.000 0.989 256 E CA 1.079 57.489 56.400 0.017 0.000 0.800 256 E CB 0.192 29.900 29.700 0.015 0.000 0.746 256 E HN 0.102 nan 8.360 nan 0.000 0.452 257 D N -1.385 119.042 120.400 0.045 0.000 2.328 257 D HA 0.141 4.811 4.640 0.050 0.000 0.243 257 D C -2.334 174.016 176.300 0.083 0.000 1.324 257 D CA -2.066 51.980 54.000 0.077 0.000 0.966 257 D CB 1.212 42.095 40.800 0.138 0.000 1.324 257 D HN -0.258 nan 8.370 nan 0.000 0.549 258 P HA 0.011 nan 4.420 nan 0.000 0.225 258 P C -0.122 177.226 177.300 0.081 0.000 1.148 258 P CA 0.802 63.935 63.100 0.056 0.000 0.779 258 P CB 0.339 32.061 31.700 0.037 0.000 0.780 259 D N -2.415 118.037 120.400 0.087 0.000 2.755 259 D HA 0.051 4.721 4.640 0.050 0.000 0.257 259 D C 0.982 177.353 176.300 0.119 0.000 1.291 259 D CA -0.440 53.614 54.000 0.090 0.000 0.836 259 D CB -0.475 40.348 40.800 0.038 0.000 1.059 259 D HN 0.191 nan 8.370 nan 0.000 0.486 260 Y N 1.886 122.190 120.300 0.008 0.000 2.114 260 Y HA -0.237 4.342 4.550 0.050 0.000 0.282 260 Y C 2.354 178.240 175.900 -0.024 0.000 1.165 260 Y CA 2.274 60.370 58.100 -0.006 0.000 1.148 260 Y CB -0.077 38.371 38.460 -0.021 0.000 0.972 260 Y HN 0.133 nan 8.280 nan 0.000 0.504 261 G N 0.182 109.004 108.800 0.035 0.000 2.422 261 G HA2 -0.235 3.755 3.960 0.050 0.000 0.218 261 G HA3 -0.235 3.755 3.960 0.050 0.000 0.218 261 G C 1.633 176.534 174.900 0.002 0.000 1.146 261 G CA 1.275 46.260 45.100 -0.191 0.000 0.769 261 G HN 0.513 nan 8.290 nan 0.000 0.547 262 I N -0.137 120.508 120.570 0.124 0.000 2.133 262 I HA -0.117 4.083 4.170 0.050 0.000 0.238 262 I C 2.814 179.017 176.117 0.143 0.000 1.074 262 I CA 1.196 62.611 61.300 0.191 0.000 1.342 262 I CB -0.334 37.760 38.000 0.156 0.000 1.053 262 I HN 0.103 nan 8.210 nan 0.000 0.404 263 R N 1.099 121.628 120.500 0.048 0.000 2.094 263 R HA -0.269 4.101 4.340 0.050 0.000 0.239 263 R C 2.209 178.526 176.300 0.028 0.000 1.137 263 R CA 2.370 58.489 56.100 0.031 0.000 0.943 263 R CB -0.531 29.753 30.300 -0.027 0.000 0.850 263 R HN 0.425 nan 8.270 nan 0.000 0.433 264 D N 0.180 120.497 120.400 -0.138 0.000 2.106 264 D HA -0.224 4.446 4.640 0.050 0.000 0.191 264 D C 1.962 178.251 176.300 -0.018 0.000 0.997 264 D CA 1.610 55.501 54.000 -0.181 0.000 0.834 264 D CB -0.017 40.535 40.800 -0.413 0.000 0.956 264 D HN 0.240 nan 8.370 nan 0.000 0.448 265 L N 0.087 121.340 121.223 0.049 0.000 2.017 265 L HA -0.107 4.263 4.340 0.050 0.000 0.208 265 L C 2.389 179.370 176.870 0.185 0.000 1.073 265 L CA 1.552 56.472 54.840 0.135 0.000 0.745 265 L CB -1.181 41.017 42.059 0.232 0.000 0.894 265 L HN 0.075 nan 8.230 nan 0.000 0.432 266 F N 0.535 120.549 119.950 0.106 0.000 2.069 266 F HA -0.279 4.278 4.527 0.050 0.000 0.298 266 F C 2.376 178.240 175.800 0.105 0.000 1.113 266 F CA 2.062 60.136 58.000 0.125 0.000 1.214 266 F CB -0.449 38.624 39.000 0.122 0.000 0.978 266 F HN 0.240 nan 8.300 nan 0.000 0.474 267 N N 0.623 119.525 118.700 0.338 0.000 2.166 267 N HA -0.160 4.610 4.740 0.050 0.000 0.186 267 N C 1.942 177.501 175.510 0.083 0.000 1.019 267 N CA 1.331 54.509 53.050 0.213 0.000 0.856 267 N CB -0.775 37.808 38.487 0.160 0.000 0.993 267 N HN 0.437 nan 8.380 nan 0.000 0.426 268 A N 1.200 124.054 122.820 0.058 0.000 1.877 268 A HA -0.062 4.288 4.320 0.050 0.000 0.216 268 A C 2.329 179.931 177.584 0.031 0.000 1.186 268 A CA 0.954 53.007 52.037 0.026 0.000 0.620 268 A CB -0.642 18.371 19.000 0.021 0.000 0.822 268 A HN 0.212 nan 8.150 nan 0.000 0.443 269 I N -0.293 120.317 120.570 0.066 0.000 2.315 269 I HA -0.234 3.966 4.170 0.050 0.000 0.248 269 I C 2.896 179.067 176.117 0.090 0.000 1.117 269 I CA 0.936 62.336 61.300 0.166 0.000 1.404 269 I CB -0.312 37.744 38.000 0.094 0.000 1.071 269 I HN 0.355 nan 8.210 nan 0.000 0.419 270 A N 0.545 123.320 122.820 -0.074 0.000 2.019 270 A HA -0.183 4.167 4.320 0.050 0.000 0.219 270 A C 2.141 179.727 177.584 0.003 0.000 1.164 270 A CA 2.129 54.127 52.037 -0.064 0.000 0.644 270 A CB -0.928 18.039 19.000 -0.054 0.000 0.805 270 A HN 0.524 nan 8.150 nan 0.000 0.449 271 T N -4.907 109.638 114.554 -0.014 0.000 3.186 271 T HA 0.445 4.825 4.350 0.050 0.000 0.257 271 T C 1.232 175.846 174.700 -0.143 0.000 1.029 271 T CA 0.914 62.988 62.100 -0.043 0.000 0.916 271 T CB 0.119 68.976 68.868 -0.019 0.000 1.041 271 T HN 1.612 nan 8.240 nan 0.000 0.562 272 G N 2.014 110.657 108.800 -0.261 0.000 2.179 272 G HA2 -0.281 3.709 3.960 0.050 0.000 0.260 272 G HA3 -0.281 3.709 3.960 0.050 0.000 0.260 272 G C 0.183 174.600 174.900 -0.804 0.000 0.977 272 G CA 0.059 44.743 45.100 -0.693 0.000 0.641 272 G HN 0.598 nan 8.290 nan 0.000 0.533 273 K N 1.077 121.242 120.400 -0.392 0.000 2.502 273 K HA 0.328 4.678 4.320 0.050 0.000 0.244 273 K C -0.167 176.370 176.600 -0.105 0.000 1.249 273 K CA -0.395 55.757 56.287 -0.226 0.000 1.193 273 K CB -0.183 32.253 32.500 -0.106 0.000 1.674 273 K HN 0.530 nan 8.250 nan 0.000 0.302 274 Y N 2.980 123.276 120.300 -0.007 0.000 2.605 274 Y HA 0.023 4.602 4.550 0.050 0.000 0.336 274 Y C -1.392 174.489 175.900 -0.032 0.000 1.111 274 Y CA -2.247 55.854 58.100 0.001 0.000 1.422 274 Y CB -0.152 38.322 38.460 0.024 0.000 1.193 274 Y HN 0.327 nan 8.280 nan 0.000 0.526 275 P HA 0.115 nan 4.420 nan 0.000 0.275 275 P C -0.769 176.498 177.300 -0.055 0.000 1.228 275 P CA -0.267 62.772 63.100 -0.102 0.000 0.786 275 P CB 1.709 33.332 31.700 -0.129 0.000 0.927 276 S N 1.383 116.915 115.700 -0.279 0.000 2.618 276 S HA 0.719 5.219 4.470 0.050 0.000 0.277 276 S C -1.510 173.001 174.600 -0.149 0.000 1.138 276 S CA -0.786 57.412 58.200 -0.003 0.000 0.844 276 S CB 1.679 64.903 63.200 0.040 0.000 1.127 276 S HN 0.547 nan 8.310 nan 0.000 0.474 277 W N 0.543 121.959 121.300 0.193 0.000 3.022 277 W HA 0.408 5.097 4.660 0.048 0.000 0.335 277 W C -0.967 175.695 176.519 0.238 0.000 1.133 277 W CA -0.699 56.801 57.345 0.259 0.000 1.219 277 W CB 2.496 32.193 29.460 0.394 0.000 1.409 277 W HN 0.618 nan 8.180 nan 0.000 0.507 278 T N 2.919 117.714 114.554 0.403 0.000 2.743 278 T HA 0.235 4.615 4.350 0.050 0.000 0.293 278 T C -0.664 174.167 174.700 0.220 0.000 0.945 278 T CA -0.125 62.100 62.100 0.208 0.000 1.030 278 T CB 0.471 69.371 68.868 0.053 0.000 0.912 278 T HN 0.117 nan 8.240 nan 0.000 0.483 279 F N 4.237 124.220 119.950 0.054 0.000 2.420 279 F HA 0.507 5.066 4.527 0.053 0.000 0.352 279 F C -0.663 175.104 175.800 -0.055 0.000 1.108 279 F CA -0.450 57.650 58.000 0.167 0.000 1.162 279 F CB 0.327 39.550 39.000 0.372 0.000 1.118 279 F HN 0.526 nan 8.300 nan 0.000 0.510 280 Y N 5.131 125.408 120.300 -0.039 0.000 2.634 280 Y HA 0.691 5.273 4.550 0.054 0.000 0.340 280 Y C -0.348 175.519 175.900 -0.055 0.000 1.058 280 Y CA -1.354 56.739 58.100 -0.012 0.000 1.081 280 Y CB 1.761 40.187 38.460 -0.056 0.000 1.295 280 Y HN 0.448 nan 8.280 nan 0.000 0.487 281 I N -1.348 119.332 120.570 0.183 0.000 2.913 281 I HA 0.610 4.810 4.170 0.050 0.000 0.302 281 I C -1.688 174.470 176.117 0.068 0.000 1.246 281 I CA -1.107 60.234 61.300 0.068 0.000 1.010 281 I CB 2.566 40.529 38.000 -0.062 0.000 1.259 281 I HN 0.498 nan 8.210 nan 0.000 0.434 282 Q N 2.882 122.737 119.800 0.091 0.000 2.312 282 Q HA 0.716 5.086 4.340 0.050 0.000 0.263 282 Q C -1.358 174.783 176.000 0.235 0.000 0.995 282 Q CA -0.990 54.939 55.803 0.210 0.000 0.853 282 Q CB 3.246 32.222 28.738 0.396 0.000 1.300 282 Q HN 0.591 nan 8.270 nan 0.000 0.448 283 V N 3.445 123.470 119.914 0.185 0.000 2.555 283 V HA 0.542 4.692 4.120 0.050 0.000 0.302 283 V C -0.539 175.615 176.094 0.100 0.000 1.038 283 V CA -0.632 61.699 62.300 0.052 0.000 0.887 283 V CB 1.850 33.460 31.823 -0.354 0.000 0.991 283 V HN 0.772 nan 8.190 nan 0.000 0.434 284 M N 4.586 124.185 119.600 -0.002 0.000 2.267 284 M HA 0.502 5.012 4.480 0.050 0.000 0.289 284 M C -0.037 176.283 176.300 0.034 0.000 1.043 284 M CA -0.321 54.866 55.300 -0.188 0.000 0.928 284 M CB 2.226 34.218 32.600 -1.013 0.000 1.613 284 M HN 0.868 nan 8.290 nan 0.000 0.450 285 T N 0.756 115.363 114.554 0.088 0.000 2.828 285 T HA 0.308 4.688 4.350 0.050 0.000 0.290 285 T C 0.705 175.579 174.700 0.289 0.000 1.019 285 T CA -0.343 61.868 62.100 0.187 0.000 1.031 285 T CB 0.510 69.459 68.868 0.135 0.000 1.001 285 T HN 0.531 nan 8.240 nan 0.000 0.531 286 F N 1.304 121.268 119.950 0.022 0.000 2.269 286 F HA 0.047 4.605 4.527 0.051 0.000 0.301 286 F C 2.188 178.036 175.800 0.080 0.000 1.082 286 F CA 0.840 58.896 58.000 0.092 0.000 1.360 286 F CB -1.313 37.709 39.000 0.036 0.000 1.041 286 F HN 0.588 nan 8.300 nan 0.000 0.512 287 N N -0.228 118.611 118.700 0.231 0.000 2.142 287 N HA -0.148 4.622 4.740 0.050 0.000 0.186 287 N C 1.675 177.240 175.510 0.092 0.000 1.023 287 N CA 1.106 54.235 53.050 0.133 0.000 0.852 287 N CB -0.355 38.188 38.487 0.093 0.000 0.998 287 N HN 0.328 nan 8.380 nan 0.000 0.424 288 Q N 0.123 119.973 119.800 0.083 0.000 2.167 288 Q HA 0.039 4.409 4.340 0.050 0.000 0.202 288 Q C 1.989 177.988 176.000 -0.002 0.000 0.970 288 Q CA 1.194 57.031 55.803 0.058 0.000 0.855 288 Q CB -0.109 28.678 28.738 0.082 0.000 0.911 288 Q HN 0.436 nan 8.270 nan 0.000 0.438 289 A N 0.841 123.629 122.820 -0.053 0.000 2.070 289 A HA -0.204 4.146 4.320 0.050 0.000 0.220 289 A C 1.827 179.373 177.584 -0.063 0.000 1.159 289 A CA 1.503 53.438 52.037 -0.169 0.000 0.656 289 A CB -0.204 18.702 19.000 -0.156 0.000 0.800 289 A HN 0.252 nan 8.150 nan 0.000 0.453 290 E N -0.394 119.816 120.200 0.018 0.000 2.299 290 E HA -0.067 4.313 4.350 0.050 0.000 0.193 290 E C 1.794 178.410 176.600 0.027 0.000 0.998 290 E CA 1.495 57.915 56.400 0.034 0.000 0.851 290 E CB -0.056 29.678 29.700 0.058 0.000 0.795 290 E HN 0.638 nan 8.360 nan 0.000 0.492 291 T N -2.512 112.066 114.554 0.039 0.000 3.023 291 T HA 0.157 4.537 4.350 0.050 0.000 0.253 291 T C 0.507 175.226 174.700 0.033 0.000 1.038 291 T CA -0.585 61.530 62.100 0.025 0.000 0.962 291 T CB -0.519 68.363 68.868 0.023 0.000 1.018 291 T HN 0.102 nan 8.240 nan 0.000 0.521 292 F N 3.585 123.467 119.950 -0.112 0.000 2.623 292 F HA 0.215 4.778 4.527 0.060 0.000 0.383 292 F C -1.350 174.353 175.800 -0.161 0.000 1.077 292 F CA -1.942 55.980 58.000 -0.130 0.000 1.268 292 F CB 0.987 39.867 39.000 -0.201 0.000 1.053 292 F HN -0.004 nan 8.300 nan 0.000 0.571 293 P HA -0.123 nan 4.420 nan 0.000 0.221 293 P C -0.696 176.017 177.300 -0.978 0.000 1.145 293 P CA 1.489 64.055 63.100 -0.890 0.000 0.795 293 P CB 0.052 31.069 31.700 -1.139 0.000 0.775 294 F N -2.540 117.097 119.950 -0.522 0.000 2.740 294 F HA 0.294 4.835 4.527 0.024 0.000 0.357 294 F C 0.683 176.540 175.800 0.095 0.000 1.141 294 F CA -1.523 56.381 58.000 -0.159 0.000 1.044 294 F CB 0.111 39.050 39.000 -0.101 0.000 1.430 294 F HN -0.428 nan 8.300 nan 0.000 0.518 295 N N 3.252 122.147 118.700 0.325 0.000 2.420 295 N HA 0.146 4.916 4.740 0.050 0.000 0.262 295 N C -1.844 173.749 175.510 0.139 0.000 1.144 295 N CA -1.473 51.677 53.050 0.167 0.000 0.952 295 N CB 1.115 39.681 38.487 0.132 0.000 1.081 295 N HN 0.191 nan 8.380 nan 0.000 0.480 296 P HA -0.091 nan 4.420 nan 0.000 0.230 296 P C -0.110 176.916 177.300 -0.456 0.000 1.158 296 P CA 0.935 63.742 63.100 -0.489 0.000 0.769 296 P CB -0.018 31.074 31.700 -1.013 0.000 0.807 297 F N -0.494 119.436 119.950 -0.033 0.000 2.647 297 F HA 0.262 4.822 4.527 0.055 0.000 0.300 297 F C 0.754 176.536 175.800 -0.031 0.000 1.106 297 F CA -1.219 56.728 58.000 -0.089 0.000 1.313 297 F CB -0.497 38.414 39.000 -0.148 0.000 1.007 297 F HN -0.168 nan 8.300 nan 0.000 0.536 298 D N 1.442 121.910 120.400 0.114 0.000 2.339 298 D HA 0.082 4.752 4.640 0.050 0.000 0.241 298 D C 1.234 177.556 176.300 0.036 0.000 1.183 298 D CA 0.105 54.158 54.000 0.088 0.000 0.859 298 D CB 0.966 41.819 40.800 0.087 0.000 1.067 298 D HN 0.208 nan 8.370 nan 0.000 0.484 299 L N 3.149 124.395 121.223 0.038 0.000 2.353 299 L HA -0.150 4.220 4.340 0.050 0.000 0.220 299 L C 1.756 178.584 176.870 -0.070 0.000 1.133 299 L CA 1.392 56.219 54.840 -0.022 0.000 0.798 299 L CB -0.177 41.905 42.059 0.038 0.000 0.922 299 L HN 0.532 nan 8.230 nan 0.000 0.445 300 T N -3.998 110.533 114.554 -0.039 0.000 3.144 300 T HA 0.098 4.478 4.350 0.050 0.000 0.249 300 T C 0.566 175.255 174.700 -0.019 0.000 1.089 300 T CA -0.277 61.785 62.100 -0.064 0.000 0.989 300 T CB 0.130 68.974 68.868 -0.041 0.000 0.992 300 T HN -0.056 nan 8.240 nan 0.000 0.540 301 K N 1.792 122.165 120.400 -0.045 0.000 2.318 301 K HA 0.655 5.005 4.320 0.050 0.000 0.249 301 K C -0.347 176.250 176.600 -0.005 0.000 0.942 301 K CA -0.783 55.495 56.287 -0.014 0.000 0.808 301 K CB 2.630 35.133 32.500 0.004 0.000 1.189 301 K HN 0.177 nan 8.250 nan 0.000 0.428 302 V N -2.036 117.924 119.914 0.077 0.000 2.994 302 V HA 0.615 4.765 4.120 0.050 0.000 0.318 302 V C -1.069 175.225 176.094 0.333 0.000 1.085 302 V CA -0.978 61.352 62.300 0.050 0.000 0.998 302 V CB 1.636 33.459 31.823 -0.001 0.000 1.063 302 V HN 0.561 nan 8.190 nan 0.000 0.447 303 W N 1.601 122.928 121.300 0.045 0.000 2.308 303 W HA 0.581 5.267 4.660 0.044 0.000 0.311 303 W C -2.480 174.196 176.519 0.261 0.000 1.088 303 W CA -2.739 54.655 57.345 0.082 0.000 1.309 303 W CB 0.098 29.441 29.460 -0.196 0.000 1.229 303 W HN 0.437 nan 8.180 nan 0.000 0.427 304 P HA -0.092 nan 4.420 nan 0.000 0.260 304 P C 0.919 178.474 177.300 0.425 0.000 1.172 304 P CA 0.875 64.194 63.100 0.364 0.000 0.760 304 P CB 0.426 32.328 31.700 0.337 0.000 0.773 305 H N 2.569 121.765 119.070 0.209 0.000 2.421 305 H HA -0.129 4.461 4.556 0.055 0.000 0.298 305 H C 1.554 176.933 175.328 0.086 0.000 1.087 305 H CA 0.851 56.979 56.048 0.134 0.000 1.330 305 H CB 0.211 30.005 29.762 0.053 0.000 1.388 305 H HN 0.463 nan 8.280 nan 0.000 0.526 306 K N 0.397 120.915 120.400 0.197 0.000 2.097 306 K HA -0.130 4.220 4.320 0.050 0.000 0.206 306 K C 1.060 177.668 176.600 0.013 0.000 1.049 306 K CA 1.388 57.729 56.287 0.090 0.000 0.933 306 K CB 0.111 32.655 32.500 0.073 0.000 0.717 306 K HN 0.423 nan 8.250 nan 0.000 0.442 307 D N -0.830 119.566 120.400 -0.007 0.000 2.327 307 D HA -0.007 4.663 4.640 0.050 0.000 0.205 307 D C -0.145 175.750 176.300 -0.675 0.000 0.989 307 D CA 0.764 54.583 54.000 -0.301 0.000 0.873 307 D CB 0.392 41.025 40.800 -0.279 0.000 0.955 307 D HN 0.163 nan 8.370 nan 0.000 0.515 308 Y N 0.328 120.699 120.300 0.118 0.000 2.628 308 Y HA 0.321 4.898 4.550 0.044 0.000 0.354 308 Y C -2.477 173.486 175.900 0.105 0.000 1.061 308 Y CA -2.337 55.831 58.100 0.115 0.000 1.251 308 Y CB 1.534 40.110 38.460 0.194 0.000 1.098 308 Y HN -0.230 nan 8.280 nan 0.000 0.626 309 P HA 0.043 nan 4.420 nan 0.000 0.269 309 P C -0.127 177.135 177.300 -0.063 0.000 1.209 309 P CA -0.040 63.056 63.100 -0.007 0.000 0.776 309 P CB 0.932 32.630 31.700 -0.005 0.000 0.876 310 L N 3.323 124.402 121.223 -0.239 0.000 2.416 310 L HA 0.227 4.597 4.340 0.050 0.000 0.272 310 L C 0.407 177.258 176.870 -0.032 0.000 1.161 310 L CA 0.160 54.833 54.840 -0.278 0.000 0.845 310 L CB -0.093 41.545 42.059 -0.702 0.000 1.119 310 L HN 0.252 nan 8.230 nan 0.000 0.464 311 I N 5.402 126.034 120.570 0.102 0.000 2.382 311 I HA 0.285 4.485 4.170 0.050 0.000 0.286 311 I C -2.059 174.174 176.117 0.193 0.000 1.002 311 I CA -2.118 59.265 61.300 0.138 0.000 1.135 311 I CB 1.806 39.872 38.000 0.111 0.000 1.288 311 I HN 0.356 nan 8.210 nan 0.000 0.448 312 P HA 0.022 nan 4.420 nan 0.000 0.265 312 P C 0.189 177.347 177.300 -0.236 0.000 1.193 312 P CA 0.154 63.075 63.100 -0.299 0.000 0.765 312 P CB 2.044 33.323 31.700 -0.700 0.000 0.823 313 V N 2.026 121.924 119.914 -0.026 0.000 3.058 313 V HA 0.430 4.580 4.120 0.050 0.000 0.233 313 V C 1.128 177.422 176.094 0.333 0.000 1.255 313 V CA 1.334 63.777 62.300 0.237 0.000 1.267 313 V CB 0.089 32.172 31.823 0.433 0.000 1.049 313 V HN 0.855 nan 8.190 nan 0.000 0.486 314 G N -0.236 108.777 108.800 0.355 0.000 2.500 314 G HA2 0.471 4.461 3.960 0.050 0.000 0.299 314 G HA3 0.471 4.461 3.960 0.050 0.000 0.299 314 G C -1.988 173.046 174.900 0.223 0.000 1.242 314 G CA -0.494 44.721 45.100 0.193 0.000 0.859 314 G HN -0.038 nan 8.290 nan 0.000 0.481 315 K N -0.500 119.946 120.400 0.076 0.000 2.385 315 K HA 0.708 5.058 4.320 0.050 0.000 0.248 315 K C -1.655 175.077 176.600 0.220 0.000 0.955 315 K CA -0.793 55.597 56.287 0.173 0.000 0.816 315 K CB 2.580 35.136 32.500 0.094 0.000 1.250 315 K HN 0.238 nan 8.250 nan 0.000 0.434 316 L N 1.843 123.240 121.223 0.289 0.000 2.325 316 L HA 0.423 4.793 4.340 0.050 0.000 0.281 316 L C -1.054 175.911 176.870 0.158 0.000 1.004 316 L CA -0.727 54.248 54.840 0.226 0.000 0.823 316 L CB 1.847 44.069 42.059 0.273 0.000 1.236 316 L HN 0.277 nan 8.230 nan 0.000 0.415 317 V N 5.486 125.304 119.914 -0.159 0.000 2.531 317 V HA 0.486 4.636 4.120 0.050 0.000 0.301 317 V C -0.353 175.638 176.094 -0.172 0.000 1.034 317 V CA -0.656 61.510 62.300 -0.224 0.000 0.865 317 V CB 2.119 33.541 31.823 -0.668 0.000 0.995 317 V HN 0.450 nan 8.190 nan 0.000 0.424 318 L N 5.389 126.641 121.223 0.047 0.000 2.276 318 L HA 0.525 4.895 4.340 0.050 0.000 0.286 318 L C 0.246 177.087 176.870 -0.049 0.000 1.024 318 L CA -0.337 54.533 54.840 0.049 0.000 0.826 318 L CB 1.386 43.568 42.059 0.205 0.000 1.211 318 L HN 0.879 nan 8.230 nan 0.000 0.422 319 N N 2.524 121.094 118.700 -0.217 0.000 2.194 319 N HA 0.109 4.879 4.740 0.050 0.000 0.231 319 N C -0.089 175.205 175.510 -0.359 0.000 1.247 319 N CA -0.470 52.173 53.050 -0.678 0.000 0.884 319 N CB 0.667 38.520 38.487 -1.056 0.000 1.146 319 N HN 0.480 nan 8.380 nan 0.000 0.516 320 R N 0.305 120.765 120.500 -0.067 0.000 2.533 320 R HA 0.363 4.733 4.340 0.050 0.000 0.288 320 R C -1.333 175.057 176.300 0.149 0.000 1.039 320 R CA -0.519 55.601 56.100 0.034 0.000 0.909 320 R CB 0.986 31.326 30.300 0.066 0.000 1.195 320 R HN -0.021 nan 8.270 nan 0.000 0.438 321 N N 3.264 122.005 118.700 0.068 0.000 2.463 321 N HA 0.351 5.121 4.740 0.050 0.000 0.270 321 N C -2.441 173.229 175.510 0.268 0.000 1.205 321 N CA -1.482 51.634 53.050 0.110 0.000 0.974 321 N CB 0.993 39.344 38.487 -0.226 0.000 1.197 321 N HN 0.392 nan 8.380 nan 0.000 0.504 322 P HA 0.122 nan 4.420 nan 0.000 0.274 322 P C 0.581 178.051 177.300 0.284 0.000 1.231 322 P CA -0.316 63.003 63.100 0.364 0.000 0.790 322 P CB 0.924 32.862 31.700 0.398 0.000 0.951 323 V N 0.583 120.600 119.914 0.172 0.000 2.825 323 V HA 0.063 4.213 4.120 0.050 0.000 0.246 323 V C 0.791 177.002 176.094 0.195 0.000 1.068 323 V CA 1.159 63.566 62.300 0.178 0.000 1.088 323 V CB -0.504 31.381 31.823 0.102 0.000 0.733 323 V HN 0.654 nan 8.190 nan 0.000 0.468 324 N N -1.117 117.692 118.700 0.181 0.000 2.558 324 N HA 0.118 4.888 4.740 0.050 0.000 0.285 324 N C 0.208 175.869 175.510 0.252 0.000 1.112 324 N CA -0.375 52.796 53.050 0.203 0.000 0.857 324 N CB 1.671 40.254 38.487 0.160 0.000 1.376 324 N HN 0.198 nan 8.380 nan 0.000 0.526 325 Y N 4.213 124.618 120.300 0.175 0.000 2.081 325 Y HA -0.289 4.291 4.550 0.050 0.000 0.280 325 Y C 1.795 177.798 175.900 0.172 0.000 1.163 325 Y CA 2.036 60.242 58.100 0.178 0.000 1.135 325 Y CB -0.169 38.386 38.460 0.158 0.000 0.970 325 Y HN 0.655 nan 8.280 nan 0.000 0.498 326 F N 0.248 120.377 119.950 0.298 0.000 2.095 326 F HA -0.271 4.286 4.527 0.050 0.000 0.298 326 F C 2.327 178.164 175.800 0.061 0.000 1.104 326 F CA 1.915 60.023 58.000 0.180 0.000 1.232 326 F CB -0.710 38.379 39.000 0.149 0.000 0.987 326 F HN 0.115 nan 8.300 nan 0.000 0.475 327 A N -0.320 122.601 122.820 0.169 0.000 1.898 327 A HA -0.149 4.201 4.320 0.050 0.000 0.216 327 A C 1.999 179.556 177.584 -0.045 0.000 1.181 327 A CA 1.844 53.911 52.037 0.050 0.000 0.620 327 A CB -0.637 18.436 19.000 0.123 0.000 0.819 327 A HN 0.576 nan 8.150 nan 0.000 0.442 328 E N -1.279 118.918 120.200 -0.006 0.000 2.415 328 E HA 0.122 4.502 4.350 0.050 0.000 0.197 328 E C 1.344 177.951 176.600 0.012 0.000 1.007 328 E CA 0.577 57.014 56.400 0.061 0.000 0.890 328 E CB 0.489 30.284 29.700 0.158 0.000 0.891 328 E HN 0.406 nan 8.360 nan 0.000 0.496 329 V N 0.083 119.857 119.914 -0.234 0.000 2.950 329 V HA -0.044 4.106 4.120 0.050 0.000 0.231 329 V C 1.949 177.789 176.094 -0.423 0.000 1.205 329 V CA 0.631 62.674 62.300 -0.428 0.000 1.239 329 V CB 0.125 31.409 31.823 -0.899 0.000 1.050 329 V HN -0.000 nan 8.190 nan 0.000 0.498 330 E N 1.067 120.981 120.200 -0.478 0.000 2.118 330 E HA -0.224 4.156 4.350 0.050 0.000 0.195 330 E C 2.041 178.426 176.600 -0.359 0.000 0.992 330 E CA 1.652 57.872 56.400 -0.300 0.000 0.804 330 E CB -0.138 29.443 29.700 -0.199 0.000 0.741 330 E HN 0.633 nan 8.360 nan 0.000 0.458 331 Q N -0.397 119.132 119.800 -0.453 0.000 2.360 331 Q HA 0.178 4.548 4.340 0.050 0.000 0.202 331 Q C 0.311 176.154 176.000 -0.262 0.000 0.915 331 Q CA -0.311 55.274 55.803 -0.364 0.000 0.943 331 Q CB 0.383 28.892 28.738 -0.382 0.000 1.064 331 Q HN 0.348 nan 8.270 nan 0.000 0.511 332 I N 1.170 121.580 120.570 -0.268 0.000 2.692 332 I HA 0.113 4.313 4.170 0.050 0.000 0.284 332 I C -0.684 175.165 176.117 -0.446 0.000 1.159 332 I CA -0.166 60.923 61.300 -0.352 0.000 1.423 332 I CB 0.622 38.381 38.000 -0.400 0.000 1.380 332 I HN -0.036 nan 8.210 nan 0.000 0.580 333 A N 7.679 130.149 122.820 -0.583 0.000 2.353 333 A HA 0.666 5.016 4.320 0.050 0.000 0.299 333 A C -1.333 175.923 177.584 -0.546 0.000 1.089 333 A CA -0.412 51.213 52.037 -0.687 0.000 0.736 333 A CB 0.585 18.999 19.000 -0.976 0.000 1.195 333 A HN 0.585 nan 8.150 nan 0.000 0.447 334 F N 1.631 121.573 119.950 -0.014 0.000 2.436 334 F HA 0.458 5.015 4.527 0.051 0.000 0.340 334 F C -0.218 175.688 175.800 0.177 0.000 1.113 334 F CA -0.358 57.656 58.000 0.023 0.000 1.022 334 F CB 2.093 41.060 39.000 -0.054 0.000 1.128 334 F HN 0.426 nan 8.300 nan 0.000 0.466 335 D N 5.028 125.562 120.400 0.222 0.000 2.481 335 D HA 0.240 4.910 4.640 0.050 0.000 0.246 335 D C -2.041 174.238 176.300 -0.036 0.000 1.109 335 D CA -1.580 52.496 54.000 0.127 0.000 0.845 335 D CB 2.140 43.068 40.800 0.212 0.000 1.160 335 D HN 0.162 nan 8.370 nan 0.000 0.534 336 P HA -0.139 nan 4.420 nan 0.000 0.219 336 P C 1.315 178.635 177.300 0.034 0.000 1.146 336 P CA 1.022 64.046 63.100 -0.128 0.000 0.808 336 P CB 0.283 31.826 31.700 -0.262 0.000 0.779 337 S N -2.168 113.549 115.700 0.029 0.000 2.555 337 S HA -0.057 4.443 4.470 0.050 0.000 0.230 337 S C 0.825 175.481 174.600 0.092 0.000 0.978 337 S CA 0.223 58.468 58.200 0.075 0.000 0.934 337 S CB -1.272 61.974 63.200 0.076 0.000 0.766 337 S HN 0.216 nan 8.310 nan 0.000 0.533 338 N N 1.753 120.512 118.700 0.097 0.000 2.508 338 N HA 0.344 5.114 4.740 0.050 0.000 0.253 338 N C -1.057 174.557 175.510 0.172 0.000 1.145 338 N CA 0.108 53.220 53.050 0.103 0.000 0.973 338 N CB 0.154 38.689 38.487 0.080 0.000 1.305 338 N HN 0.374 nan 8.380 nan 0.000 0.506 339 M N 2.899 122.561 119.600 0.104 0.000 2.327 339 M HA 0.427 4.937 4.480 0.050 0.000 0.298 339 M C -2.417 173.834 176.300 -0.082 0.000 1.065 339 M CA -1.756 53.555 55.300 0.019 0.000 0.916 339 M CB 2.554 35.171 32.600 0.029 0.000 1.630 339 M HN 0.216 nan 8.290 nan 0.000 0.442 340 P HA 0.461 nan 4.420 nan 0.000 0.278 340 P C -2.873 174.317 177.300 -0.183 0.000 1.266 340 P CA -1.596 61.392 63.100 -0.187 0.000 0.807 340 P CB -0.293 31.251 31.700 -0.261 0.000 1.094 341 P HA 0.110 nan 4.420 nan 0.000 0.265 341 P C 0.940 178.174 177.300 -0.109 0.000 1.193 341 P CA 1.347 64.398 63.100 -0.081 0.000 0.765 341 P CB -0.150 31.518 31.700 -0.053 0.000 0.823 342 G N 2.117 110.879 108.800 -0.064 0.000 2.218 342 G HA2 -0.178 3.812 3.960 0.050 0.000 0.216 342 G HA3 -0.178 3.812 3.960 0.050 0.000 0.216 342 G C -0.042 174.831 174.900 -0.046 0.000 0.994 342 G CA -0.380 44.694 45.100 -0.043 0.000 0.637 342 G HN 0.488 nan 8.290 nan 0.000 0.505 343 I N 1.204 121.706 120.570 -0.114 0.000 2.478 343 I HA 0.568 4.768 4.170 0.050 0.000 0.287 343 I C -0.376 175.746 176.117 0.009 0.000 1.042 343 I CA -0.652 60.591 61.300 -0.096 0.000 1.067 343 I CB 1.961 39.693 38.000 -0.447 0.000 1.233 343 I HN 0.124 nan 8.210 nan 0.000 0.431 344 E N 3.464 123.752 120.200 0.146 0.000 2.433 344 E HA 0.753 5.133 4.350 0.050 0.000 0.273 344 E C -0.917 175.863 176.600 0.300 0.000 0.950 344 E CA -1.042 55.470 56.400 0.186 0.000 0.796 344 E CB 2.353 32.146 29.700 0.155 0.000 1.330 344 E HN 0.612 nan 8.360 nan 0.000 0.455 345 A N 0.796 123.747 122.820 0.218 0.000 2.287 345 A HA 0.567 4.917 4.320 0.050 0.000 0.273 345 A C 0.047 177.680 177.584 0.081 0.000 1.091 345 A CA -0.244 51.872 52.037 0.131 0.000 0.817 345 A CB 0.616 19.631 19.000 0.025 0.000 1.069 345 A HN 0.533 nan 8.150 nan 0.000 0.492 346 S N -0.068 115.586 115.700 -0.076 0.000 2.739 346 S HA 0.678 5.178 4.470 0.050 0.000 0.306 346 S C -2.349 172.026 174.600 -0.374 0.000 1.115 346 S CA -1.132 56.976 58.200 -0.154 0.000 0.985 346 S CB 1.489 64.569 63.200 -0.201 0.000 1.133 346 S HN 0.496 nan 8.310 nan 0.000 0.541 347 P HA 0.102 nan 4.420 nan 0.000 0.256 347 P C -0.350 176.682 177.300 -0.448 0.000 1.335 347 P CA 0.008 62.766 63.100 -0.570 0.000 0.808 347 P CB -0.587 30.745 31.700 -0.613 0.000 1.305 348 D N 1.509 121.686 120.400 -0.371 0.000 2.451 348 D HA -0.058 4.612 4.640 0.050 0.000 0.254 348 D C 1.119 177.334 176.300 -0.143 0.000 1.204 348 D CA 0.353 54.272 54.000 -0.135 0.000 0.896 348 D CB 0.850 41.582 40.800 -0.114 0.000 1.136 348 D HN 0.033 nan 8.370 nan 0.000 0.499 349 K N 3.561 123.925 120.400 -0.060 0.000 2.113 349 K HA -0.177 4.173 4.320 0.050 0.000 0.208 349 K C 1.992 178.566 176.600 -0.044 0.000 1.047 349 K CA 1.073 57.335 56.287 -0.042 0.000 0.928 349 K CB -0.013 32.497 32.500 0.017 0.000 0.716 349 K HN 0.534 nan 8.250 nan 0.000 0.446 350 M N 0.405 119.996 119.600 -0.016 0.000 2.099 350 M HA -0.123 4.387 4.480 0.050 0.000 0.262 350 M C 2.362 178.559 176.300 -0.171 0.000 1.067 350 M CA 1.145 56.443 55.300 -0.003 0.000 1.124 350 M CB -0.865 31.823 32.600 0.147 0.000 1.353 350 M HN 0.162 nan 8.290 nan 0.000 0.410 351 L N 1.129 122.073 121.223 -0.465 0.000 2.017 351 L HA -0.196 4.174 4.340 0.050 0.000 0.208 351 L C 2.479 179.154 176.870 -0.325 0.000 1.073 351 L CA 1.894 56.286 54.840 -0.747 0.000 0.745 351 L CB -0.958 40.526 42.059 -0.958 0.000 0.894 351 L HN 0.301 nan 8.230 nan 0.000 0.432 352 Q N -0.109 119.555 119.800 -0.227 0.000 2.077 352 Q HA -0.191 4.179 4.340 0.050 0.000 0.206 352 Q C 2.131 178.104 176.000 -0.045 0.000 0.989 352 Q CA 1.867 57.598 55.803 -0.121 0.000 0.853 352 Q CB -0.995 27.674 28.738 -0.114 0.000 0.907 352 Q HN 0.698 nan 8.270 nan 0.000 0.418 353 G N 0.868 109.646 108.800 -0.037 0.000 2.422 353 G HA2 -0.260 3.730 3.960 0.050 0.000 0.218 353 G HA3 -0.260 3.730 3.960 0.050 0.000 0.218 353 G C 1.506 176.458 174.900 0.086 0.000 1.146 353 G CA 0.530 45.651 45.100 0.036 0.000 0.769 353 G HN 0.291 nan 8.290 nan 0.000 0.547 354 R N -0.648 119.861 120.500 0.015 0.000 2.189 354 R HA 0.056 4.426 4.340 0.050 0.000 0.223 354 R C 2.267 178.631 176.300 0.107 0.000 1.092 354 R CA 0.267 56.428 56.100 0.102 0.000 0.989 354 R CB -0.324 29.981 30.300 0.009 0.000 0.876 354 R HN 0.221 nan 8.270 nan 0.000 0.457 355 L N -0.217 121.037 121.223 0.051 0.000 2.127 355 L HA -0.172 4.198 4.340 0.050 0.000 0.211 355 L C 1.883 178.836 176.870 0.138 0.000 1.089 355 L CA 1.622 56.503 54.840 0.069 0.000 0.757 355 L CB -0.636 41.456 42.059 0.055 0.000 0.899 355 L HN 0.116 nan 8.230 nan 0.000 0.434 356 F N -0.390 119.581 119.950 0.036 0.000 2.188 356 F HA 0.130 4.687 4.527 0.049 0.000 0.289 356 F C 2.320 178.144 175.800 0.040 0.000 1.082 356 F CA 0.883 58.904 58.000 0.035 0.000 1.282 356 F CB -0.547 38.460 39.000 0.010 0.000 1.060 356 F HN -0.027 nan 8.300 nan 0.000 0.493 357 A N 0.349 123.024 122.820 -0.241 0.000 1.873 357 A HA -0.253 4.097 4.320 0.050 0.000 0.218 357 A C 2.129 179.450 177.584 -0.438 0.000 1.193 357 A CA 2.209 54.005 52.037 -0.402 0.000 0.629 357 A CB -1.770 17.131 19.000 -0.165 0.000 0.826 357 A HN 0.612 nan 8.150 nan 0.000 0.447 358 Y N -0.042 120.048 120.300 -0.351 0.000 2.070 358 Y HA -0.140 4.440 4.550 0.050 0.000 0.280 358 Y C 0.002 175.583 175.900 -0.531 0.000 1.148 358 Y CA 2.001 59.837 58.100 -0.440 0.000 1.125 358 Y CB -1.566 36.776 38.460 -0.196 0.000 0.975 358 Y HN 0.292 nan 8.280 nan 0.000 0.492 359 P HA -0.156 nan 4.420 nan 0.000 0.216 359 P C 0.841 178.044 177.300 -0.162 0.000 1.150 359 P CA 2.114 65.233 63.100 0.032 0.000 0.837 359 P CB -0.016 31.749 31.700 0.108 0.000 0.786 360 D N -1.553 118.639 120.400 -0.347 0.000 2.084 360 D HA -0.160 4.510 4.640 0.050 0.000 0.194 360 D C 2.029 178.154 176.300 -0.292 0.000 0.990 360 D CA 1.627 55.395 54.000 -0.387 0.000 0.826 360 D CB -0.838 39.478 40.800 -0.807 0.000 0.971 360 D HN -0.039 nan 8.370 nan 0.000 0.453 361 T N -1.907 112.411 114.554 -0.392 0.000 2.915 361 T HA -0.119 4.261 4.350 0.050 0.000 0.269 361 T C 1.519 176.075 174.700 -0.240 0.000 1.071 361 T CA 1.371 63.293 62.100 -0.297 0.000 1.132 361 T CB -0.404 68.236 68.868 -0.380 0.000 0.878 361 T HN 0.344 nan 8.240 nan 0.000 0.479 362 H N -0.075 118.797 119.070 -0.330 0.000 2.428 362 H HA 0.134 4.719 4.556 0.050 0.000 0.296 362 H C 2.575 177.590 175.328 -0.521 0.000 1.062 362 H CA 0.818 56.509 56.048 -0.596 0.000 1.350 362 H CB 0.176 29.209 29.762 -1.216 0.000 1.403 362 H HN 0.235 nan 8.280 nan 0.000 0.533 363 R N -0.361 120.029 120.500 -0.182 0.000 2.189 363 R HA -0.109 4.261 4.340 0.050 0.000 0.223 363 R C 2.038 178.352 176.300 0.024 0.000 1.092 363 R CA 0.984 57.082 56.100 -0.003 0.000 0.989 363 R CB -0.078 30.258 30.300 0.060 0.000 0.876 363 R HN 0.549 nan 8.270 nan 0.000 0.457 364 H N 0.673 119.693 119.070 -0.084 0.000 2.361 364 H HA 0.053 4.639 4.556 0.050 0.000 0.308 364 H C 2.090 177.390 175.328 -0.046 0.000 1.053 364 H CA 0.932 56.947 56.048 -0.055 0.000 1.377 364 H CB 0.251 29.974 29.762 -0.065 0.000 1.434 364 H HN 0.027 nan 8.280 nan 0.000 0.548 365 R N -0.051 120.329 120.500 -0.200 0.000 2.066 365 R HA -0.092 4.278 4.340 0.050 0.000 0.232 365 R C 1.754 177.959 176.300 -0.158 0.000 1.131 365 R CA 1.429 57.400 56.100 -0.215 0.000 0.955 365 R CB 0.190 30.464 30.300 -0.043 0.000 0.851 365 R HN 0.234 nan 8.270 nan 0.000 0.432 366 L N -1.467 119.686 121.223 -0.116 0.000 2.262 366 L HA 0.401 4.771 4.340 0.050 0.000 0.197 366 L C 1.010 177.870 176.870 -0.017 0.000 1.073 366 L CA 1.628 56.431 54.840 -0.062 0.000 0.800 366 L CB -0.361 41.672 42.059 -0.044 0.000 0.987 366 L HN 0.492 nan 8.230 nan 0.000 0.470 367 G N -2.154 106.652 108.800 0.010 0.000 2.353 367 G HA2 0.133 4.123 3.960 0.050 0.000 0.308 367 G HA3 0.133 4.123 3.960 0.050 0.000 0.308 367 G C -2.472 172.501 174.900 0.121 0.000 1.418 367 G CA -0.382 44.742 45.100 0.040 0.000 0.966 367 G HN -0.140 nan 8.290 nan 0.000 0.638 368 P HA -0.076 nan 4.420 nan 0.000 0.216 368 P C 0.980 178.293 177.300 0.022 0.000 1.153 368 P CA 1.174 64.319 63.100 0.076 0.000 0.858 368 P CB 0.164 31.876 31.700 0.020 0.000 0.789 369 N N -1.016 117.625 118.700 -0.098 0.000 2.451 369 N HA 0.042 4.812 4.740 0.050 0.000 0.264 369 N C 0.838 176.201 175.510 -0.245 0.000 1.167 369 N CA -0.164 52.654 53.050 -0.386 0.000 0.898 369 N CB -0.465 37.625 38.487 -0.661 0.000 1.176 369 N HN 0.379 nan 8.380 nan 0.000 0.507 370 Y N -1.095 119.128 120.300 -0.129 0.000 2.403 370 Y HA 0.021 4.601 4.550 0.050 0.000 0.291 370 Y C 1.523 177.388 175.900 -0.058 0.000 1.143 370 Y CA 0.673 58.722 58.100 -0.086 0.000 1.257 370 Y CB -0.387 38.023 38.460 -0.083 0.000 0.984 370 Y HN 0.016 nan 8.280 nan 0.000 0.550 371 L N 0.258 121.084 121.223 -0.662 0.000 2.551 371 L HA -0.100 4.270 4.340 0.050 0.000 0.228 371 L C 1.791 178.657 176.870 -0.006 0.000 1.153 371 L CA 0.838 55.441 54.840 -0.395 0.000 0.851 371 L CB -0.628 41.191 42.059 -0.401 0.000 0.959 371 L HN 0.495 nan 8.230 nan 0.000 0.451 372 H N -0.557 118.429 119.070 -0.140 0.000 2.551 372 H HA 0.163 4.749 4.556 0.050 0.000 0.266 372 H C 0.768 176.069 175.328 -0.045 0.000 0.964 372 H CA -0.474 55.531 56.048 -0.071 0.000 1.180 372 H CB 0.513 30.246 29.762 -0.048 0.000 1.408 372 H HN 0.225 nan 8.280 nan 0.000 0.563 373 I N 2.653 123.271 120.570 0.079 0.000 2.587 373 I HA -0.047 4.153 4.170 0.050 0.000 0.284 373 I C -1.366 174.759 176.117 0.014 0.000 1.134 373 I CA -1.627 59.695 61.300 0.037 0.000 1.410 373 I CB 1.021 39.031 38.000 0.017 0.000 1.392 373 I HN -0.074 nan 8.210 nan 0.000 0.545 374 P HA -0.288 nan 4.420 nan 0.000 0.221 374 P C 1.691 178.982 177.300 -0.016 0.000 1.160 374 P CA 1.276 64.353 63.100 -0.037 0.000 0.933 374 P CB 0.150 31.807 31.700 -0.070 0.000 0.793 375 V N -0.914 118.996 119.914 -0.006 0.000 2.867 375 V HA -0.164 3.986 4.120 0.050 0.000 0.260 375 V C 1.470 177.642 176.094 0.131 0.000 1.099 375 V CA 1.937 64.277 62.300 0.066 0.000 1.122 375 V CB -0.944 30.910 31.823 0.053 0.000 0.708 375 V HN 0.138 nan 8.190 nan 0.000 0.490 376 N N -1.361 117.370 118.700 0.051 0.000 2.356 376 N HA 0.067 4.837 4.740 0.050 0.000 0.178 376 N C 0.640 176.189 175.510 0.064 0.000 1.075 376 N CA 0.420 53.475 53.050 0.009 0.000 0.889 376 N CB -0.254 38.201 38.487 -0.053 0.000 0.999 376 N HN 0.445 nan 8.380 nan 0.000 0.464 377 C N 4.720 124.085 119.300 0.109 0.000 2.633 377 C HA 0.128 4.618 4.460 0.050 0.000 0.415 377 C C -1.787 173.340 174.990 0.227 0.000 1.393 377 C CA -1.136 57.949 59.018 0.112 0.000 1.700 377 C CB 0.005 27.789 27.740 0.073 0.000 2.541 377 C HN 0.249 nan 8.230 nan 0.000 0.603 378 P HA 0.086 nan 4.420 nan 0.000 0.237 378 P C -0.050 177.299 177.300 0.081 0.000 1.788 378 P CA 0.096 63.270 63.100 0.123 0.000 1.061 378 P CB -0.545 31.173 31.700 0.030 0.000 1.967 379 Y N 1.159 121.490 120.300 0.051 0.000 2.569 379 Y HA 0.021 4.601 4.550 0.050 0.000 0.293 379 Y C 1.398 177.280 175.900 -0.030 0.000 1.144 379 Y CA 0.409 58.487 58.100 -0.037 0.000 1.321 379 Y CB -0.476 37.911 38.460 -0.121 0.000 0.982 379 Y HN -0.012 nan 8.280 nan 0.000 0.558 380 R N 0.956 121.248 120.500 -0.347 0.000 2.466 380 R HA 0.558 4.928 4.340 0.050 0.000 0.279 380 R C -0.285 175.954 176.300 -0.103 0.000 0.976 380 R CA 0.452 56.411 56.100 -0.235 0.000 1.081 380 R CB 0.502 30.598 30.300 -0.340 0.000 1.215 380 R HN 0.360 nan 8.270 nan 0.000 0.546 381 A N 1.014 123.794 122.820 -0.066 0.000 2.515 381 A HA 0.529 4.879 4.320 0.050 0.000 0.296 381 A C -1.029 176.536 177.584 -0.033 0.000 1.094 381 A CA -0.789 51.221 52.037 -0.045 0.000 0.718 381 A CB 1.563 20.536 19.000 -0.044 0.000 1.307 381 A HN 0.197 nan 8.150 nan 0.000 0.408 382 R N 1.506 121.984 120.500 -0.037 0.000 2.198 382 R HA 0.515 4.885 4.340 0.050 0.000 0.339 382 R C -1.389 174.879 176.300 -0.053 0.000 1.020 382 R CA -0.274 55.801 56.100 -0.042 0.000 0.864 382 R CB 0.613 30.888 30.300 -0.043 0.000 1.105 382 R HN 0.473 nan 8.270 nan 0.000 0.463 383 V N 4.209 124.089 119.914 -0.057 0.000 2.405 383 V HA 0.423 4.573 4.120 0.050 0.000 0.264 383 V C 0.029 176.068 176.094 -0.092 0.000 1.048 383 V CA -0.172 62.088 62.300 -0.067 0.000 0.966 383 V CB 0.905 32.692 31.823 -0.059 0.000 1.015 383 V HN 0.872 nan 8.190 nan 0.000 0.477 384 A N 6.362 129.115 122.820 -0.112 0.000 2.446 384 A HA 0.797 5.147 4.320 0.050 0.000 0.282 384 A C -0.258 177.187 177.584 -0.232 0.000 1.102 384 A CA -0.677 51.260 52.037 -0.167 0.000 0.737 384 A CB 0.981 19.889 19.000 -0.153 0.000 1.212 384 A HN 0.899 nan 8.150 nan 0.000 0.434 385 N N -0.002 118.511 118.700 -0.312 0.000 3.588 385 N HA 0.316 5.086 4.740 0.050 0.000 0.340 385 N C -1.002 174.134 175.510 -0.623 0.000 1.609 385 N CA -0.599 52.215 53.050 -0.393 0.000 0.811 385 N CB 0.650 39.060 38.487 -0.129 0.000 2.184 385 N HN 0.285 nan 8.380 nan 0.000 0.577 386 Y N -0.003 120.270 120.300 -0.045 0.000 2.681 386 Y HA 0.320 4.900 4.550 0.050 0.000 0.267 386 Y C 0.026 175.942 175.900 0.026 0.000 1.166 386 Y CA -0.433 57.666 58.100 -0.001 0.000 1.209 386 Y CB 0.517 38.990 38.460 0.021 0.000 1.161 386 Y HN 0.175 nan 8.280 nan 0.000 0.534 387 Q N 1.443 121.290 119.800 0.077 0.000 2.261 387 Q HA 0.514 4.884 4.340 0.050 0.000 0.252 387 Q C -0.158 175.877 176.000 0.059 0.000 0.915 387 Q CA -0.464 55.383 55.803 0.074 0.000 0.915 387 Q CB 1.351 30.121 28.738 0.053 0.000 1.204 387 Q HN 0.140 nan 8.270 nan 0.000 0.421 388 R N 1.692 122.233 120.500 0.068 0.000 2.799 388 R HA 0.354 4.724 4.340 0.050 0.000 0.270 388 R C -0.634 175.700 176.300 0.057 0.000 1.010 388 R CA -0.643 55.494 56.100 0.062 0.000 0.916 388 R CB 1.139 31.478 30.300 0.066 0.000 1.228 388 R HN 0.710 nan 8.270 nan 0.000 0.469 389 D N -0.074 120.360 120.400 0.056 0.000 3.301 389 D HA -0.197 4.473 4.640 0.050 0.000 0.217 389 D C 0.390 176.709 176.300 0.031 0.000 1.548 389 D CA 2.079 56.106 54.000 0.046 0.000 1.118 389 D CB -1.048 39.776 40.800 0.040 0.000 0.684 389 D HN 0.911 nan 8.370 nan 0.000 0.821 390 G N -1.032 107.781 108.800 0.022 0.000 2.692 390 G HA2 0.156 4.146 3.960 0.050 0.000 0.686 390 G HA3 0.156 4.146 3.960 0.050 0.000 0.686 390 G C -2.718 172.183 174.900 0.002 0.000 1.243 390 G CA -0.333 44.770 45.100 0.005 0.000 0.782 390 G HN 0.571 nan 8.290 nan 0.000 0.625 391 P HA 0.223 nan 4.420 nan 0.000 0.266 391 P C 0.853 178.154 177.300 0.001 0.000 1.193 391 P CA 0.414 63.518 63.100 0.006 0.000 0.770 391 P CB 0.374 32.078 31.700 0.007 0.000 0.836 392 M N -1.447 118.164 119.600 0.019 0.000 2.302 392 M HA -0.164 4.346 4.480 0.050 0.000 0.200 392 M C 0.105 176.442 176.300 0.061 0.000 0.366 392 M CA 0.147 55.468 55.300 0.034 0.000 0.440 392 M CB -2.894 29.724 32.600 0.030 0.000 1.475 392 M HN 0.472 nan 8.290 nan 0.000 0.905 393 C N 1.503 120.847 119.300 0.074 0.000 2.663 393 C HA 0.240 4.730 4.460 0.050 0.000 0.379 393 C C 1.648 176.737 174.990 0.165 0.000 1.255 393 C CA -0.090 59.023 59.018 0.158 0.000 1.503 393 C CB -0.742 27.066 27.740 0.113 0.000 2.187 393 C HN 0.532 nan 8.230 nan 0.000 0.580 394 M N 4.375 124.124 119.600 0.248 0.000 2.631 394 M HA 0.243 4.753 4.480 0.050 0.000 0.241 394 M C 0.623 176.915 176.300 -0.014 0.000 1.255 394 M CA 0.680 56.039 55.300 0.098 0.000 0.983 394 M CB -0.553 32.104 32.600 0.095 0.000 1.580 394 M HN 0.771 nan 8.290 nan 0.000 0.464 395 Q N -1.255 118.510 119.800 -0.058 0.000 3.323 395 Q HA 0.230 4.600 4.340 0.050 0.000 0.329 395 Q C 0.323 176.285 176.000 -0.064 0.000 0.939 395 Q CA -0.640 55.090 55.803 -0.122 0.000 0.828 395 Q CB 0.605 29.177 28.738 -0.276 0.000 1.564 395 Q HN 0.222 nan 8.270 nan 0.000 0.463 396 D N -0.231 120.127 120.400 -0.071 0.000 2.349 396 D HA -0.110 4.560 4.640 0.050 0.000 0.224 396 D C -0.011 176.272 176.300 -0.030 0.000 1.029 396 D CA 0.315 54.290 54.000 -0.042 0.000 0.879 396 D CB -0.369 40.405 40.800 -0.044 0.000 0.906 396 D HN 0.774 nan 8.370 nan 0.000 0.528 397 N N 0.868 119.548 118.700 -0.033 0.000 2.725 397 N HA -0.314 4.456 4.740 0.050 0.000 0.249 397 N C -0.625 174.875 175.510 -0.018 0.000 1.103 397 N CA 0.689 53.738 53.050 -0.001 0.000 0.707 397 N CB -0.789 37.713 38.487 0.026 0.000 1.043 397 N HN 0.337 nan 8.380 nan 0.000 0.553 398 Q N -3.197 116.575 119.800 -0.045 0.000 2.481 398 Q HA -0.253 4.117 4.340 0.050 0.000 0.258 398 Q C 1.039 177.014 176.000 -0.041 0.000 0.961 398 Q CA 1.096 56.865 55.803 -0.057 0.000 1.121 398 Q CB -1.769 26.922 28.738 -0.078 0.000 1.503 398 Q HN 0.881 nan 8.270 nan 0.000 0.544 399 G N -0.635 108.148 108.800 -0.028 0.000 2.627 399 G HA2 -0.366 3.624 3.960 0.050 0.000 0.312 399 G HA3 -0.366 3.624 3.960 0.050 0.000 0.312 399 G C 0.535 175.429 174.900 -0.010 0.000 1.299 399 G CA 0.349 45.438 45.100 -0.018 0.000 0.989 399 G HN 0.890 nan 8.290 nan 0.000 0.547 400 G N 0.537 109.332 108.800 -0.008 0.000 3.314 400 G HA2 0.622 4.612 3.960 0.050 0.000 0.238 400 G HA3 0.622 4.612 3.960 0.050 0.000 0.238 400 G C 0.692 175.592 174.900 -0.000 0.000 1.184 400 G CA 1.223 46.322 45.100 -0.002 0.000 0.806 400 G HN 1.734 nan 8.290 nan 0.000 0.536 401 A N 1.037 123.851 122.820 -0.009 0.000 2.462 401 A HA 0.524 4.874 4.320 0.050 0.000 0.243 401 A C -1.951 175.644 177.584 0.018 0.000 1.076 401 A CA -0.878 51.152 52.037 -0.011 0.000 0.773 401 A CB 0.102 19.069 19.000 -0.055 0.000 1.010 401 A HN 0.176 nan 8.150 nan 0.000 0.493 402 P HA -0.041 nan 4.420 nan 0.000 0.258 402 P C 0.279 177.684 177.300 0.174 0.000 1.172 402 P CA 0.603 63.749 63.100 0.076 0.000 0.762 402 P CB 0.142 31.849 31.700 0.011 0.000 0.764 403 N N 2.598 121.466 118.700 0.280 0.000 2.313 403 N HA 0.006 4.776 4.740 0.050 0.000 0.207 403 N C -0.418 175.398 175.510 0.510 0.000 1.141 403 N CA -0.557 52.722 53.050 0.382 0.000 0.830 403 N CB -0.181 38.457 38.487 0.252 0.000 1.008 403 N HN 0.432 nan 8.380 nan 0.000 0.481 404 Y N -2.806 117.654 120.300 0.266 0.000 2.545 404 Y HA 0.634 5.214 4.550 0.050 0.000 0.348 404 Y C -1.730 173.970 175.900 -0.332 0.000 1.002 404 Y CA -1.789 56.295 58.100 -0.028 0.000 1.039 404 Y CB 0.965 39.435 38.460 0.016 0.000 1.271 404 Y HN -0.101 nan 8.280 nan 0.000 0.467 405 Y N 4.445 124.367 120.300 -0.629 0.000 2.406 405 Y HA 0.658 5.238 4.550 0.050 0.000 0.340 405 Y C -2.532 173.245 175.900 -0.204 0.000 0.975 405 Y CA -2.944 54.764 58.100 -0.653 0.000 1.056 405 Y CB 1.712 39.575 38.460 -0.995 0.000 1.210 405 Y HN 0.756 nan 8.280 nan 0.000 0.448 406 P HA 0.355 nan 4.420 nan 0.000 0.276 406 P C -1.568 175.635 177.300 -0.162 0.000 1.252 406 P CA -0.431 62.339 63.100 -0.551 0.000 0.802 406 P CB 1.425 32.822 31.700 -0.504 0.000 1.035 407 N N -1.589 117.035 118.700 -0.128 0.000 2.494 407 N HA 0.125 4.895 4.740 0.050 0.000 0.270 407 N C -0.694 174.821 175.510 0.009 0.000 1.285 407 N CA -0.757 52.261 53.050 -0.054 0.000 0.812 407 N CB 1.294 39.533 38.487 -0.413 0.000 1.557 407 N HN 0.211 nan 8.380 nan 0.000 0.487 408 S N 0.240 115.932 115.700 -0.013 0.000 2.583 408 S HA 0.280 4.780 4.470 0.050 0.000 0.239 408 S C -0.403 173.847 174.600 -0.583 0.000 0.966 408 S CA -0.437 57.575 58.200 -0.313 0.000 0.973 408 S CB -0.742 62.188 63.200 -0.449 0.000 0.794 408 S HN 0.491 nan 8.310 nan 0.000 0.463 409 F N 0.912 120.872 119.950 0.017 0.000 2.735 409 F HA 0.396 4.953 4.527 0.050 0.000 0.304 409 F C 1.539 177.351 175.800 0.019 0.000 1.119 409 F CA -0.422 57.592 58.000 0.024 0.000 1.280 409 F CB 0.324 39.346 39.000 0.037 0.000 0.994 409 F HN 0.269 nan 8.300 nan 0.000 0.520 410 G N 0.558 109.423 108.800 0.108 0.000 2.143 410 G HA2 -0.162 3.828 3.960 0.050 0.000 0.249 410 G HA3 -0.162 3.828 3.960 0.050 0.000 0.249 410 G C 0.512 175.463 174.900 0.086 0.000 0.981 410 G CA -0.074 45.077 45.100 0.084 0.000 0.665 410 G HN 0.679 nan 8.290 nan 0.000 0.528 411 A N 0.240 123.133 122.820 0.123 0.000 2.327 411 A HA 0.697 5.047 4.320 0.050 0.000 0.255 411 A C -1.085 176.553 177.584 0.090 0.000 1.099 411 A CA -0.495 51.599 52.037 0.095 0.000 0.801 411 A CB -0.086 19.036 19.000 0.204 0.000 1.062 411 A HN 0.231 nan 8.150 nan 0.000 0.496 412 P HA 0.076 nan 4.420 nan 0.000 0.264 412 P C -0.465 176.827 177.300 -0.014 0.000 1.179 412 P CA 0.604 63.651 63.100 -0.088 0.000 0.763 412 P CB 0.352 31.889 31.700 -0.271 0.000 0.806 413 E N 1.665 121.864 120.200 -0.002 0.000 2.227 413 E HA 0.146 4.526 4.350 0.050 0.000 0.268 413 E C -0.078 176.531 176.600 0.016 0.000 0.907 413 E CA -0.709 55.735 56.400 0.074 0.000 0.786 413 E CB 1.435 31.219 29.700 0.139 0.000 1.191 413 E HN 0.470 nan 8.360 nan 0.000 0.411 414 Q N 0.819 120.670 119.800 0.084 0.000 2.421 414 Q HA 0.089 4.459 4.340 0.050 0.000 0.255 414 Q C -0.249 175.785 176.000 0.058 0.000 1.013 414 Q CA -0.035 55.806 55.803 0.063 0.000 0.895 414 Q CB 0.891 29.713 28.738 0.140 0.000 1.271 414 Q HN 0.349 nan 8.270 nan 0.000 0.460 415 Q N 2.522 122.342 119.800 0.033 0.000 2.462 415 Q HA 0.212 4.582 4.340 0.050 0.000 0.247 415 Q C -2.108 173.908 176.000 0.027 0.000 1.044 415 Q CA -2.090 53.727 55.803 0.025 0.000 0.803 415 Q CB 1.219 29.962 28.738 0.008 0.000 1.190 415 Q HN 0.488 nan 8.270 nan 0.000 0.507 416 P HA -0.270 nan 4.420 nan 0.000 0.218 416 P C 1.126 178.439 177.300 0.021 0.000 1.152 416 P CA 1.883 65.001 63.100 0.029 0.000 0.857 416 P CB 0.222 31.937 31.700 0.026 0.000 0.787 417 S N -1.106 114.603 115.700 0.016 0.000 2.469 417 S HA -0.069 4.431 4.470 0.050 0.000 0.238 417 S C 1.891 176.498 174.600 0.011 0.000 0.998 417 S CA 0.996 59.203 58.200 0.012 0.000 0.957 417 S CB -1.055 62.149 63.200 0.007 0.000 0.764 417 S HN 0.160 nan 8.310 nan 0.000 0.514 418 A N 0.519 123.346 122.820 0.012 0.000 2.218 418 A HA 0.447 4.797 4.320 0.050 0.000 0.209 418 A C 0.752 178.349 177.584 0.021 0.000 1.168 418 A CA -0.315 51.728 52.037 0.009 0.000 0.804 418 A CB -0.434 18.568 19.000 0.003 0.000 0.834 418 A HN 0.492 nan 8.150 nan 0.000 0.482 419 L N 1.366 122.606 121.223 0.028 0.000 2.559 419 L HA 0.095 4.465 4.340 0.050 0.000 0.282 419 L C 0.167 177.065 176.870 0.046 0.000 1.232 419 L CA 0.252 55.113 54.840 0.035 0.000 0.885 419 L CB 0.088 42.165 42.059 0.030 0.000 1.131 419 L HN 0.382 nan 8.230 nan 0.000 0.498 420 E N 2.130 122.364 120.200 0.056 0.000 2.409 420 E HA 0.124 4.504 4.350 0.050 0.000 0.257 420 E C -0.690 175.972 176.600 0.102 0.000 1.150 420 E CA -0.050 56.402 56.400 0.086 0.000 0.942 420 E CB 0.186 29.941 29.700 0.091 0.000 0.979 420 E HN 0.604 nan 8.360 nan 0.000 0.447 421 H N 0.168 119.265 119.070 0.045 0.000 2.722 421 H HA 0.238 4.824 4.556 0.050 0.000 0.328 421 H C -0.739 174.625 175.328 0.059 0.000 1.067 421 H CA -0.307 55.764 56.048 0.039 0.000 1.447 421 H CB 0.541 30.327 29.762 0.040 0.000 1.469 421 H HN 0.365 nan 8.280 nan 0.000 0.544 422 S N 5.864 121.281 115.700 -0.472 0.000 2.437 422 S HA 0.521 5.021 4.470 0.050 0.000 0.305 422 S C -0.406 173.997 174.600 -0.328 0.000 1.109 422 S CA -0.918 57.122 58.200 -0.267 0.000 1.099 422 S CB 0.698 63.815 63.200 -0.138 0.000 1.004 422 S HN 0.576 nan 8.310 nan 0.000 0.475 423 I N 2.183 122.702 120.570 -0.086 0.000 2.603 423 I HA 0.419 4.619 4.170 0.050 0.000 0.300 423 I C -0.241 175.793 176.117 -0.138 0.000 1.017 423 I CA -0.853 60.380 61.300 -0.111 0.000 1.098 423 I CB 2.080 39.991 38.000 -0.149 0.000 1.279 423 I HN 0.521 nan 8.210 nan 0.000 0.437 424 Q N 4.629 124.324 119.800 -0.175 0.000 2.340 424 Q HA 0.382 4.752 4.340 0.050 0.000 0.259 424 Q C -1.790 174.120 176.000 -0.150 0.000 0.964 424 Q CA -0.409 55.348 55.803 -0.076 0.000 0.900 424 Q CB 1.171 29.891 28.738 -0.030 0.000 1.228 424 Q HN 0.446 nan 8.270 nan 0.000 0.449 425 Y N 0.388 120.715 120.300 0.046 0.000 2.496 425 Y HA 0.510 5.089 4.550 0.049 0.000 0.331 425 Y C 0.452 176.370 175.900 0.030 0.000 1.140 425 Y CA -0.484 57.639 58.100 0.037 0.000 1.166 425 Y CB 2.128 40.600 38.460 0.020 0.000 1.249 425 Y HN 0.409 nan 8.280 nan 0.000 0.479 426 S N 0.145 115.959 115.700 0.190 0.000 2.569 426 S HA 0.855 5.355 4.470 0.050 0.000 0.280 426 S C -0.418 174.236 174.600 0.090 0.000 1.111 426 S CA -0.280 57.989 58.200 0.116 0.000 0.887 426 S CB 1.936 65.183 63.200 0.079 0.000 1.095 426 S HN 1.146 nan 8.310 nan 0.000 0.476 427 G N 1.512 110.367 108.800 0.093 0.000 2.355 427 G HA2 0.089 4.079 3.960 0.050 0.000 0.619 427 G HA3 0.089 4.079 3.960 0.050 0.000 0.619 427 G C -1.610 173.392 174.900 0.170 0.000 1.337 427 G CA -1.015 44.153 45.100 0.113 0.000 0.993 427 G HN 0.617 nan 8.290 nan 0.000 0.599 428 E N -1.340 119.020 120.200 0.267 0.000 2.374 428 E HA 0.414 4.794 4.350 0.050 0.000 0.260 428 E C -0.156 176.603 176.600 0.264 0.000 1.101 428 E CA -0.525 56.006 56.400 0.219 0.000 0.907 428 E CB 1.893 31.688 29.700 0.158 0.000 1.014 428 E HN 0.296 nan 8.360 nan 0.000 0.427 429 V N 3.416 123.405 119.914 0.126 0.000 2.304 429 V HA 0.250 4.400 4.120 0.050 0.000 0.262 429 V C 0.106 176.199 176.094 -0.000 0.000 1.061 429 V CA 0.217 62.574 62.300 0.095 0.000 0.872 429 V CB -0.599 31.252 31.823 0.048 0.000 1.077 429 V HN 0.629 nan 8.190 nan 0.000 0.480 430 R N 3.776 124.234 120.500 -0.070 0.000 2.907 430 R HA 0.622 4.992 4.340 0.050 0.000 0.266 430 R C -1.081 175.023 176.300 -0.327 0.000 1.031 430 R CA -1.260 54.685 56.100 -0.259 0.000 0.904 430 R CB 1.517 31.570 30.300 -0.411 0.000 1.358 430 R HN 0.262 nan 8.270 nan 0.000 0.438 431 R N 0.696 121.001 120.500 -0.325 0.000 2.196 431 R HA 0.317 4.687 4.340 0.050 0.000 0.340 431 R C -1.114 175.004 176.300 -0.303 0.000 1.043 431 R CA -0.270 55.714 56.100 -0.193 0.000 0.883 431 R CB 0.441 30.682 30.300 -0.098 0.000 1.078 431 R HN 0.256 nan 8.270 nan 0.000 0.462 432 F N 1.813 121.770 119.950 0.011 0.000 2.405 432 F HA 0.162 4.720 4.527 0.050 0.000 0.355 432 F C 0.922 176.735 175.800 0.023 0.000 1.121 432 F CA -0.866 57.145 58.000 0.018 0.000 1.112 432 F CB 0.786 39.800 39.000 0.022 0.000 1.126 432 F HN 0.392 nan 8.300 nan 0.000 0.481 433 N N 1.426 120.220 118.700 0.155 0.000 2.475 433 N HA 0.072 4.842 4.740 0.050 0.000 0.267 433 N C 0.532 176.112 175.510 0.118 0.000 1.169 433 N CA 0.192 53.306 53.050 0.105 0.000 0.947 433 N CB 0.741 39.267 38.487 0.065 0.000 1.061 433 N HN 0.704 nan 8.380 nan 0.000 0.466 434 T N -0.063 114.549 114.554 0.097 0.000 3.145 434 T HA 0.344 4.724 4.350 0.050 0.000 0.281 434 T C 1.326 176.062 174.700 0.060 0.000 1.003 434 T CA 0.070 62.221 62.100 0.086 0.000 0.901 434 T CB 0.080 69.003 68.868 0.092 0.000 1.112 434 T HN 0.346 nan 8.240 nan 0.000 0.535 435 A N 2.844 125.693 122.820 0.048 0.000 1.972 435 A HA -0.036 4.314 4.320 0.050 0.000 0.219 435 A C 2.031 179.625 177.584 0.017 0.000 1.169 435 A CA 1.075 53.127 52.037 0.025 0.000 0.635 435 A CB -0.470 18.539 19.000 0.016 0.000 0.810 435 A HN 0.522 nan 8.150 nan 0.000 0.446 436 N N 0.825 119.542 118.700 0.028 0.000 2.314 436 N HA 0.053 4.823 4.740 0.050 0.000 0.200 436 N C -0.776 174.754 175.510 0.033 0.000 1.135 436 N CA 0.065 53.129 53.050 0.024 0.000 0.835 436 N CB -0.011 38.491 38.487 0.025 0.000 0.989 436 N HN 0.411 nan 8.380 nan 0.000 0.478 437 D N 0.856 121.281 120.400 0.041 0.000 2.363 437 D HA -0.041 4.629 4.640 0.050 0.000 0.240 437 D C 0.356 176.683 176.300 0.045 0.000 1.236 437 D CA 0.079 54.113 54.000 0.057 0.000 0.927 437 D CB 0.664 41.504 40.800 0.067 0.000 1.150 437 D HN 0.012 nan 8.370 nan 0.000 0.458 438 D N 0.184 120.631 120.400 0.079 0.000 2.479 438 D HA -0.080 4.590 4.640 0.050 0.000 0.257 438 D C -0.058 176.226 176.300 -0.027 0.000 1.230 438 D CA 0.522 54.560 54.000 0.065 0.000 0.912 438 D CB 0.040 40.961 40.800 0.202 0.000 1.130 438 D HN 0.308 nan 8.370 nan 0.000 0.515 439 N N 2.037 120.716 118.700 -0.034 0.000 2.205 439 N HA 0.008 4.778 4.740 0.050 0.000 0.201 439 N C 1.223 176.682 175.510 -0.085 0.000 1.128 439 N CA -0.065 52.943 53.050 -0.069 0.000 0.867 439 N CB 0.946 39.396 38.487 -0.060 0.000 0.996 439 N HN 0.339 nan 8.380 nan 0.000 0.503 440 V N -4.570 115.307 119.914 -0.062 0.000 3.371 440 V HA 0.178 4.328 4.120 0.050 0.000 0.246 440 V C 1.875 177.945 176.094 -0.040 0.000 1.303 440 V CA 0.282 62.557 62.300 -0.043 0.000 1.156 440 V CB -0.184 31.635 31.823 -0.006 0.000 0.929 440 V HN -0.061 nan 8.190 nan 0.000 0.459 441 T N 1.268 115.809 114.554 -0.021 0.000 2.570 441 T HA -0.314 4.066 4.350 0.050 0.000 0.266 441 T C 1.932 176.608 174.700 -0.040 0.000 1.071 441 T CA 2.877 64.994 62.100 0.028 0.000 1.172 441 T CB -0.513 68.463 68.868 0.180 0.000 0.864 441 T HN 0.614 nan 8.240 nan 0.000 0.421 442 Q N 0.198 119.864 119.800 -0.223 0.000 2.224 442 Q HA -0.045 4.325 4.340 0.050 0.000 0.203 442 Q C 2.576 178.363 176.000 -0.356 0.000 0.970 442 Q CA 0.914 56.539 55.803 -0.296 0.000 0.865 442 Q CB -0.325 28.124 28.738 -0.481 0.000 0.922 442 Q HN 0.414 nan 8.270 nan 0.000 0.445 443 V N 0.712 120.395 119.914 -0.385 0.000 2.358 443 V HA -0.244 3.906 4.120 0.050 0.000 0.246 443 V C 2.297 178.510 176.094 0.199 0.000 1.047 443 V CA 1.833 64.068 62.300 -0.109 0.000 1.035 443 V CB -0.618 31.199 31.823 -0.009 0.000 0.658 443 V HN 0.307 nan 8.190 nan 0.000 0.452 444 R N 0.589 121.181 120.500 0.154 0.000 2.081 444 R HA -0.165 4.205 4.340 0.050 0.000 0.235 444 R C 2.308 178.745 176.300 0.227 0.000 1.131 444 R CA 1.711 57.955 56.100 0.240 0.000 0.960 444 R CB -0.462 29.956 30.300 0.197 0.000 0.856 444 R HN 0.474 nan 8.270 nan 0.000 0.436 445 A N 0.415 123.331 122.820 0.159 0.000 1.933 445 A HA -0.191 4.159 4.320 0.050 0.000 0.218 445 A C 1.962 179.637 177.584 0.152 0.000 1.175 445 A CA 1.293 53.411 52.037 0.135 0.000 0.628 445 A CB -0.766 18.303 19.000 0.115 0.000 0.814 445 A HN 0.550 nan 8.150 nan 0.000 0.444 446 F N -0.848 119.151 119.950 0.082 0.000 2.075 446 F HA -0.208 4.344 4.527 0.041 0.000 0.297 446 F C 2.148 177.989 175.800 0.068 0.000 1.113 446 F CA 1.972 60.039 58.000 0.112 0.000 1.218 446 F CB -0.705 38.422 39.000 0.212 0.000 0.984 446 F HN 0.360 nan 8.300 nan 0.000 0.472 447 Y N 0.161 120.430 120.300 -0.051 0.000 2.207 447 Y HA -0.212 4.360 4.550 0.036 0.000 0.287 447 Y C 2.084 177.800 175.900 -0.307 0.000 1.156 447 Y CA 2.183 60.115 58.100 -0.280 0.000 1.182 447 Y CB -0.377 37.936 38.460 -0.244 0.000 0.979 447 Y HN -0.016 nan 8.280 nan 0.000 0.521 448 V N 0.132 119.957 119.914 -0.148 0.000 2.331 448 V HA -0.203 3.947 4.120 0.050 0.000 0.242 448 V C 1.370 177.348 176.094 -0.193 0.000 1.034 448 V CA 2.241 64.427 62.300 -0.191 0.000 1.027 448 V CB -0.525 31.300 31.823 0.004 0.000 0.667 448 V HN 0.402 nan 8.190 nan 0.000 0.457 449 N N -0.072 118.553 118.700 -0.125 0.000 2.368 449 N HA -0.029 4.741 4.740 0.050 0.000 0.178 449 N C 1.592 177.012 175.510 -0.149 0.000 1.021 449 N CA 0.721 53.709 53.050 -0.104 0.000 0.875 449 N CB -0.006 38.465 38.487 -0.028 0.000 1.020 449 N HN 0.200 nan 8.380 nan 0.000 0.433 450 V N 1.597 121.392 119.914 -0.199 0.000 2.626 450 V HA -0.037 4.113 4.120 0.050 0.000 0.252 450 V C 0.825 176.706 176.094 -0.356 0.000 1.067 450 V CA 1.100 63.257 62.300 -0.238 0.000 1.081 450 V CB -0.534 31.160 31.823 -0.216 0.000 0.686 450 V HN 0.202 nan 8.190 nan 0.000 0.468 451 L N 0.597 121.527 121.223 -0.489 0.000 2.334 451 L HA 0.478 4.848 4.340 0.050 0.000 0.270 451 L C -0.169 176.495 176.870 -0.343 0.000 1.018 451 L CA -0.705 53.868 54.840 -0.446 0.000 0.811 451 L CB 1.567 43.267 42.059 -0.599 0.000 1.271 451 L HN 0.302 nan 8.230 nan 0.000 0.443 452 N N -1.347 117.193 118.700 -0.268 0.000 2.518 452 N HA 0.151 4.921 4.740 0.050 0.000 0.284 452 N C 0.325 175.700 175.510 -0.226 0.000 1.230 452 N CA -0.860 52.063 53.050 -0.212 0.000 0.941 452 N CB 0.644 39.047 38.487 -0.139 0.000 1.219 452 N HN 0.608 nan 8.380 nan 0.000 0.560 453 E N -0.459 119.636 120.200 -0.175 0.000 2.097 453 E HA -0.325 4.055 4.350 0.050 0.000 0.196 453 E C 1.131 177.665 176.600 -0.110 0.000 1.000 453 E CA 1.388 57.699 56.400 -0.148 0.000 0.804 453 E CB 0.036 29.676 29.700 -0.100 0.000 0.740 453 E HN 0.772 nan 8.360 nan 0.000 0.454 454 E N 0.037 120.181 120.200 -0.092 0.000 2.077 454 E HA -0.240 4.140 4.350 0.050 0.000 0.193 454 E C 2.071 178.627 176.600 -0.072 0.000 0.989 454 E CA 1.191 57.553 56.400 -0.063 0.000 0.800 454 E CB 0.056 29.723 29.700 -0.056 0.000 0.746 454 E HN 0.363 nan 8.360 nan 0.000 0.452 455 Q N -0.194 119.537 119.800 -0.115 0.000 2.123 455 Q HA -0.078 4.292 4.340 0.050 0.000 0.199 455 Q C 2.260 178.175 176.000 -0.142 0.000 0.966 455 Q CA 0.998 56.726 55.803 -0.125 0.000 0.845 455 Q CB 0.021 28.659 28.738 -0.166 0.000 0.907 455 Q HN 0.183 nan 8.270 nan 0.000 0.439 456 R N 0.686 121.058 120.500 -0.214 0.000 2.115 456 R HA -0.103 4.267 4.340 0.050 0.000 0.230 456 R C 2.188 178.456 176.300 -0.053 0.000 1.111 456 R CA 1.094 57.057 56.100 -0.229 0.000 0.976 456 R CB -0.112 29.922 30.300 -0.442 0.000 0.870 456 R HN 0.106 nan 8.270 nan 0.000 0.445 457 K N 1.137 121.533 120.400 -0.007 0.000 2.025 457 K HA -0.135 4.215 4.320 0.050 0.000 0.207 457 K C 2.092 178.680 176.600 -0.020 0.000 1.049 457 K CA 1.291 57.620 56.287 0.070 0.000 0.933 457 K CB 0.078 32.638 32.500 0.099 0.000 0.714 457 K HN 0.045 nan 8.250 nan 0.000 0.438 458 R N 0.410 120.904 120.500 -0.011 0.000 2.081 458 R HA -0.131 4.239 4.340 0.050 0.000 0.235 458 R C 2.427 178.740 176.300 0.022 0.000 1.131 458 R CA 1.247 57.351 56.100 0.007 0.000 0.960 458 R CB -0.498 29.808 30.300 0.009 0.000 0.856 458 R HN 0.212 nan 8.270 nan 0.000 0.436 459 L N 0.854 122.088 121.223 0.019 0.000 1.990 459 L HA -0.257 4.113 4.340 0.050 0.000 0.213 459 L C 2.124 179.011 176.870 0.029 0.000 1.072 459 L CA 1.822 56.709 54.840 0.079 0.000 0.755 459 L CB -0.762 41.344 42.059 0.079 0.000 0.889 459 L HN 0.185 nan 8.230 nan 0.000 0.432 460 C N -0.172 119.080 119.300 -0.080 0.000 2.425 460 C HA -0.131 4.359 4.460 0.050 0.000 0.277 460 C C 2.558 177.438 174.990 -0.184 0.000 1.280 460 C CA 1.020 59.907 59.018 -0.217 0.000 1.744 460 C CB -1.088 26.327 27.740 -0.542 0.000 1.989 460 C HN 0.625 nan 8.230 nan 0.000 0.491 461 E N 0.970 121.103 120.200 -0.112 0.000 2.072 461 E HA -0.152 4.228 4.350 0.050 0.000 0.191 461 E C 1.868 178.514 176.600 0.078 0.000 0.985 461 E CA 1.012 57.417 56.400 0.008 0.000 0.801 461 E CB -0.173 29.549 29.700 0.038 0.000 0.750 461 E HN 0.606 nan 8.360 nan 0.000 0.452 462 N N 0.810 119.578 118.700 0.113 0.000 2.120 462 N HA -0.124 4.646 4.740 0.050 0.000 0.188 462 N C 1.910 177.559 175.510 0.233 0.000 1.024 462 N CA 0.984 54.188 53.050 0.257 0.000 0.852 462 N CB -0.168 38.551 38.487 0.387 0.000 1.003 462 N HN 0.193 nan 8.380 nan 0.000 0.424 463 I N 0.997 121.523 120.570 -0.073 0.000 2.202 463 I HA -0.188 4.012 4.170 0.050 0.000 0.242 463 I C 2.288 178.233 176.117 -0.287 0.000 1.091 463 I CA 0.979 61.999 61.300 -0.468 0.000 1.368 463 I CB -0.304 37.340 38.000 -0.593 0.000 1.058 463 I HN 0.054 nan 8.210 nan 0.000 0.410 464 A N 0.908 123.607 122.820 -0.201 0.000 1.969 464 A HA -0.088 4.262 4.320 0.050 0.000 0.218 464 A C 2.417 179.857 177.584 -0.241 0.000 1.169 464 A CA 1.682 53.619 52.037 -0.167 0.000 0.635 464 A CB -1.349 17.664 19.000 0.021 0.000 0.810 464 A HN 0.466 nan 8.150 nan 0.000 0.445 465 G N -1.718 107.013 108.800 -0.114 0.000 2.450 465 G HA2 -0.286 3.704 3.960 0.050 0.000 0.220 465 G HA3 -0.286 3.704 3.960 0.050 0.000 0.220 465 G C 1.621 176.442 174.900 -0.131 0.000 1.130 465 G CA 1.275 46.258 45.100 -0.196 0.000 0.760 465 G HN 0.720 nan 8.290 nan 0.000 0.557 466 H N -0.503 118.554 119.070 -0.022 0.000 2.439 466 H HA 0.141 4.727 4.556 0.050 0.000 0.299 466 H C 2.344 177.696 175.328 0.040 0.000 1.033 466 H CA 0.605 56.729 56.048 0.127 0.000 1.348 466 H CB 0.149 30.187 29.762 0.460 0.000 1.449 466 H HN 0.221 nan 8.280 nan 0.000 0.544 467 L N 2.757 123.899 121.223 -0.135 0.000 2.265 467 L HA -0.131 4.239 4.340 0.050 0.000 0.215 467 L C 2.403 179.026 176.870 -0.411 0.000 1.117 467 L CA 1.588 56.089 54.840 -0.564 0.000 0.782 467 L CB -0.499 40.980 42.059 -0.966 0.000 0.914 467 L HN 0.292 nan 8.230 nan 0.000 0.441 468 K N -1.821 118.360 120.400 -0.364 0.000 2.211 468 K HA -0.160 4.190 4.320 0.050 0.000 0.204 468 K C 1.136 177.601 176.600 -0.225 0.000 1.047 468 K CA 1.750 57.851 56.287 -0.310 0.000 0.935 468 K CB -0.493 31.710 32.500 -0.494 0.000 0.728 468 K HN 0.294 nan 8.250 nan 0.000 0.452 469 D N 0.991 121.250 120.400 -0.234 0.000 2.340 469 D HA 0.108 4.778 4.640 0.050 0.000 0.220 469 D C 0.210 176.434 176.300 -0.128 0.000 1.039 469 D CA 0.363 54.264 54.000 -0.166 0.000 0.866 469 D CB 0.385 41.081 40.800 -0.174 0.000 0.913 469 D HN 0.422 nan 8.370 nan 0.000 0.523 470 A N 0.493 123.228 122.820 -0.143 0.000 2.286 470 A HA 0.300 4.650 4.320 0.050 0.000 0.286 470 A C 0.515 178.016 177.584 -0.138 0.000 1.097 470 A CA -0.479 51.492 52.037 -0.110 0.000 0.821 470 A CB 0.856 19.802 19.000 -0.090 0.000 1.076 470 A HN -0.029 nan 8.150 nan 0.000 0.490 471 Q N 0.178 119.883 119.800 -0.159 0.000 2.432 471 Q HA 0.062 4.432 4.340 0.050 0.000 0.264 471 Q C 0.864 176.761 176.000 -0.172 0.000 1.035 471 Q CA -0.540 55.188 55.803 -0.126 0.000 0.908 471 Q CB 0.421 29.122 28.738 -0.062 0.000 1.280 471 Q HN 0.650 nan 8.270 nan 0.000 0.455 472 I N 1.586 122.131 120.570 -0.043 0.000 2.194 472 I HA -0.303 3.897 4.170 0.050 0.000 0.246 472 I C 2.147 178.263 176.117 -0.001 0.000 1.093 472 I CA 1.621 62.910 61.300 -0.018 0.000 1.355 472 I CB -1.225 36.799 38.000 0.039 0.000 1.046 472 I HN 0.750 nan 8.210 nan 0.000 0.413 473 F N 1.205 121.156 119.950 0.003 0.000 2.202 473 F HA -0.131 4.426 4.527 0.050 0.000 0.301 473 F C 2.276 178.085 175.800 0.016 0.000 1.082 473 F CA 1.299 59.304 58.000 0.008 0.000 1.313 473 F CB -1.194 37.813 39.000 0.011 0.000 1.024 473 F HN -0.057 nan 8.300 nan 0.000 0.495 474 I N 0.415 120.520 120.570 -0.775 0.000 2.406 474 I HA -0.192 4.008 4.170 0.050 0.000 0.249 474 I C 2.515 178.503 176.117 -0.216 0.000 1.122 474 I CA 1.035 62.013 61.300 -0.536 0.000 1.431 474 I CB -0.631 37.018 38.000 -0.586 0.000 1.087 474 I HN 0.251 nan 8.210 nan 0.000 0.424 475 Q N 0.694 120.368 119.800 -0.210 0.000 2.084 475 Q HA -0.194 4.176 4.340 0.050 0.000 0.202 475 Q C 2.206 178.149 176.000 -0.094 0.000 0.978 475 Q CA 1.189 56.889 55.803 -0.172 0.000 0.844 475 Q CB -0.006 28.641 28.738 -0.151 0.000 0.898 475 Q HN 0.323 nan 8.270 nan 0.000 0.426 476 K N 1.008 121.381 120.400 -0.046 0.000 2.002 476 K HA -0.155 4.195 4.320 0.050 0.000 0.209 476 K C 1.972 178.572 176.600 -0.000 0.000 1.048 476 K CA 1.205 57.490 56.287 -0.004 0.000 0.930 476 K CB -0.323 32.199 32.500 0.037 0.000 0.714 476 K HN -0.024 nan 8.250 nan 0.000 0.438 477 K N 1.095 121.503 120.400 0.014 0.000 2.103 477 K HA -0.074 4.276 4.320 0.050 0.000 0.207 477 K C 1.914 178.498 176.600 -0.026 0.000 1.048 477 K CA 1.450 57.747 56.287 0.016 0.000 0.930 477 K CB -0.358 32.177 32.500 0.059 0.000 0.716 477 K HN 0.144 nan 8.250 nan 0.000 0.444 478 A N -0.168 122.635 122.820 -0.029 0.000 1.898 478 A HA -0.083 4.267 4.320 0.050 0.000 0.216 478 A C 2.282 179.817 177.584 -0.081 0.000 1.181 478 A CA 1.694 53.693 52.037 -0.063 0.000 0.620 478 A CB -0.678 18.307 19.000 -0.025 0.000 0.819 478 A HN 0.123 nan 8.150 nan 0.000 0.442 479 V N 0.217 120.143 119.914 0.019 0.000 2.515 479 V HA -0.236 3.914 4.120 0.050 0.000 0.250 479 V C 2.488 178.591 176.094 0.015 0.000 1.058 479 V CA 2.227 64.577 62.300 0.083 0.000 1.064 479 V CB -0.603 31.233 31.823 0.022 0.000 0.675 479 V HN 0.616 nan 8.190 nan 0.000 0.461 480 K N 0.236 120.620 120.400 -0.027 0.000 2.063 480 K HA -0.217 4.133 4.320 0.050 0.000 0.208 480 K C 2.024 178.577 176.600 -0.078 0.000 1.048 480 K CA 1.760 58.026 56.287 -0.036 0.000 0.928 480 K CB -0.116 32.367 32.500 -0.027 0.000 0.713 480 K HN 0.458 nan 8.250 nan 0.000 0.442 481 N N 0.200 118.803 118.700 -0.162 0.000 2.142 481 N HA -0.123 4.647 4.740 0.050 0.000 0.186 481 N C 1.653 176.986 175.510 -0.295 0.000 1.023 481 N CA 1.125 54.023 53.050 -0.253 0.000 0.852 481 N CB -0.419 37.842 38.487 -0.377 0.000 0.998 481 N HN 0.107 nan 8.380 nan 0.000 0.424 482 F N 1.527 121.333 119.950 -0.240 0.000 2.171 482 F HA -0.066 4.488 4.527 0.045 0.000 0.300 482 F C 2.493 178.124 175.800 -0.282 0.000 1.090 482 F CA 0.907 58.631 58.000 -0.460 0.000 1.293 482 F CB -1.062 37.521 39.000 -0.696 0.000 1.013 482 F HN -0.002 nan 8.300 nan 0.000 0.486 483 T N -0.954 113.610 114.554 0.015 0.000 2.788 483 T HA -0.205 4.175 4.350 0.050 0.000 0.268 483 T C 1.882 176.592 174.700 0.017 0.000 1.044 483 T CA 1.383 63.500 62.100 0.028 0.000 1.139 483 T CB -0.265 68.613 68.868 0.017 0.000 0.867 483 T HN 0.301 nan 8.240 nan 0.000 0.454 484 E N 0.189 120.381 120.200 -0.013 0.000 2.204 484 E HA -0.104 4.276 4.350 0.050 0.000 0.195 484 E C 2.076 178.685 176.600 0.015 0.000 0.990 484 E CA 0.664 57.055 56.400 -0.014 0.000 0.821 484 E CB 0.045 29.721 29.700 -0.040 0.000 0.750 484 E HN 0.269 nan 8.360 nan 0.000 0.477 485 V N -0.769 119.174 119.914 0.048 0.000 2.379 485 V HA -0.088 4.062 4.120 0.050 0.000 0.245 485 V C 0.575 176.795 176.094 0.210 0.000 1.044 485 V CA 1.616 63.998 62.300 0.135 0.000 1.036 485 V CB -0.250 31.713 31.823 0.235 0.000 0.664 485 V HN 0.304 nan 8.190 nan 0.000 0.453 486 H N -2.536 116.583 119.070 0.082 0.000 3.153 486 H HA 0.231 4.807 4.556 0.032 0.000 0.323 486 H C -2.515 172.850 175.328 0.062 0.000 1.096 486 H CA -0.915 55.176 56.048 0.072 0.000 1.385 486 H CB 2.109 31.908 29.762 0.062 0.000 2.027 486 H HN -0.185 nan 8.280 nan 0.000 0.499 487 P HA -0.177 nan 4.420 nan 0.000 0.215 487 P C 0.998 178.432 177.300 0.223 0.000 1.157 487 P CA 1.881 65.044 63.100 0.105 0.000 0.874 487 P CB 0.265 31.974 31.700 0.015 0.000 0.790 488 D N -2.000 118.659 120.400 0.431 0.000 2.144 488 D HA -0.215 4.455 4.640 0.050 0.000 0.199 488 D C 1.893 178.363 176.300 0.284 0.000 0.984 488 D CA 1.005 55.204 54.000 0.332 0.000 0.834 488 D CB -0.733 40.279 40.800 0.354 0.000 0.955 488 D HN 0.193 nan 8.370 nan 0.000 0.465 489 Y N 0.133 120.407 120.300 -0.042 0.000 2.070 489 Y HA -0.204 4.375 4.550 0.048 0.000 0.280 489 Y C 2.356 178.186 175.900 -0.117 0.000 1.148 489 Y CA 1.309 59.207 58.100 -0.337 0.000 1.125 489 Y CB -0.307 37.730 38.460 -0.705 0.000 0.975 489 Y HN 0.118 nan 8.280 nan 0.000 0.492 490 G N -0.621 108.237 108.800 0.096 0.000 2.421 490 G HA2 -0.325 3.665 3.960 0.050 0.000 0.216 490 G HA3 -0.325 3.665 3.960 0.050 0.000 0.216 490 G C 1.748 176.681 174.900 0.056 0.000 1.171 490 G CA 1.172 46.291 45.100 0.031 0.000 0.775 490 G HN 0.527 nan 8.290 nan 0.000 0.543 491 S N -0.620 115.138 115.700 0.097 0.000 2.399 491 S HA -0.147 4.353 4.470 0.050 0.000 0.231 491 S C 1.981 176.660 174.600 0.132 0.000 1.022 491 S CA 1.566 59.820 58.200 0.090 0.000 0.983 491 S CB -0.740 62.508 63.200 0.080 0.000 0.803 491 S HN 0.674 nan 8.310 nan 0.000 0.480 492 H N 0.784 119.881 119.070 0.046 0.000 2.395 492 H HA 0.150 4.734 4.556 0.048 0.000 0.299 492 H C 1.941 177.273 175.328 0.007 0.000 1.070 492 H CA 1.321 57.393 56.048 0.040 0.000 1.356 492 H CB -0.058 29.752 29.762 0.079 0.000 1.401 492 H HN 0.395 nan 8.280 nan 0.000 0.524 493 I N 0.452 121.046 120.570 0.041 0.000 2.252 493 I HA -0.226 3.974 4.170 0.050 0.000 0.245 493 I C 2.577 178.674 176.117 -0.033 0.000 1.102 493 I CA 1.007 62.246 61.300 -0.102 0.000 1.385 493 I CB -0.170 37.661 38.000 -0.281 0.000 1.064 493 I HN 0.310 nan 8.210 nan 0.000 0.414 494 Q N 1.333 121.133 119.800 -0.001 0.000 2.124 494 Q HA -0.161 4.209 4.340 0.050 0.000 0.202 494 Q C 2.156 178.176 176.000 0.032 0.000 0.977 494 Q CA 2.176 57.984 55.803 0.009 0.000 0.850 494 Q CB -0.289 28.458 28.738 0.015 0.000 0.901 494 Q HN 0.491 nan 8.270 nan 0.000 0.429 495 A N -0.037 122.819 122.820 0.061 0.000 1.902 495 A HA -0.136 4.214 4.320 0.050 0.000 0.217 495 A C 2.086 179.699 177.584 0.048 0.000 1.181 495 A CA 1.488 53.559 52.037 0.058 0.000 0.623 495 A CB -0.741 18.307 19.000 0.080 0.000 0.818 495 A HN 0.445 nan 8.150 nan 0.000 0.443 496 L N -0.736 120.532 121.223 0.075 0.000 2.056 496 L HA -0.123 4.247 4.340 0.050 0.000 0.207 496 L C 2.520 179.462 176.870 0.119 0.000 1.078 496 L CA 0.819 55.688 54.840 0.049 0.000 0.749 496 L CB -0.514 41.600 42.059 0.091 0.000 0.901 496 L HN 0.349 nan 8.230 nan 0.000 0.433 497 L N -0.370 120.935 121.223 0.136 0.000 2.079 497 L HA -0.241 4.129 4.340 0.050 0.000 0.210 497 L C 2.219 179.155 176.870 0.110 0.000 1.081 497 L CA 1.032 55.962 54.840 0.150 0.000 0.752 497 L CB -0.622 41.448 42.059 0.018 0.000 0.896 497 L HN 0.311 nan 8.230 nan 0.000 0.433 498 D N 0.396 120.826 120.400 0.050 0.000 2.117 498 D HA -0.197 4.473 4.640 0.050 0.000 0.197 498 D C 2.104 178.410 176.300 0.011 0.000 0.987 498 D CA 1.522 55.537 54.000 0.025 0.000 0.829 498 D CB -0.047 40.759 40.800 0.011 0.000 0.961 498 D HN 0.489 nan 8.370 nan 0.000 0.460 499 K N -0.246 120.134 120.400 -0.034 0.000 2.062 499 K HA -0.150 4.200 4.320 0.050 0.000 0.205 499 K C 2.026 178.581 176.600 -0.074 0.000 1.051 499 K CA 0.917 57.147 56.287 -0.096 0.000 0.941 499 K CB -0.629 31.754 32.500 -0.194 0.000 0.719 499 K HN 0.079 nan 8.250 nan 0.000 0.440 500 Y N 2.108 122.398 120.300 -0.016 0.000 2.145 500 Y HA -0.103 4.477 4.550 0.049 0.000 0.286 500 Y C 0.957 176.845 175.900 -0.020 0.000 1.145 500 Y CA 0.934 59.022 58.100 -0.019 0.000 1.148 500 Y CB -0.739 37.703 38.460 -0.031 0.000 0.981 500 Y HN 0.191 nan 8.280 nan 0.000 0.507 501 N N 0.000 118.787 118.700 0.146 0.000 1.763 501 N HA 0.000 4.770 4.740 0.050 0.000 0.220 501 N CA 0.000 53.092 53.050 0.071 0.000 0.885 501 N CB 0.000 38.513 38.487 0.043 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667