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 2y4e_1_B DATA FIRST_RESID 5 DATA SEQUENCE SAPGTLSPDA RNEKQPFYGE HQAGILTPQQ AAMMLVAFDV LASDKADLER DATA SEQUENCE LFRLLTQRFA FLTQGGAAPE TPNPRLPPLD SGILGGYIAP DNLTITLSVG DATA SEQUENCE HSLFDERFGL APQMPKKLQK MTRFPNDSLD AALCHGDVLL QICANTQDTV DATA SEQUENCE IHALRDIIKH TPDLLSVRWK REGFISDHAA RSKGKETPIN LLGFKDGTAN DATA SEQUENCE PDSQNDKLMQ KVVWVTADQQ EPAWTIGGSY QAVRLIQFRV EFWDRTPLKE DATA SEQUENCE QQTIFGRDKQ TGAPLGMQHE HDVPDYASDP EGKVIALDSH IRLANPRTAE DATA SEQUENCE SESSLMLRRG YSYSLGVTNS GQLDMGLLFV CYQHDLEKGF LTVQKRLNGE DATA SEQUENCE ALEEYVKPIG GGYFFALPGV KDANDYFGSA LLRV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.641 174.600 0.069 0.000 1.055 5 S CA 0.000 58.290 58.200 0.150 0.000 1.107 5 S CB 0.000 63.215 63.200 0.025 0.000 0.593 6 A N 2.302 125.156 122.820 0.057 0.000 2.286 6 A HA 0.694 5.025 4.320 0.019 0.000 0.286 6 A C -2.013 175.583 177.584 0.020 0.000 1.097 6 A CA -1.267 50.788 52.037 0.029 0.000 0.821 6 A CB 0.196 19.208 19.000 0.020 0.000 1.076 6 A HN 0.151 nan 8.150 nan 0.000 0.490 7 P HA 0.216 nan 4.420 nan 0.000 0.245 7 P C 0.681 177.988 177.300 0.012 0.000 1.212 7 P CA 1.272 64.376 63.100 0.006 0.000 0.774 7 P CB -0.108 31.593 31.700 0.002 0.000 0.999 8 G N -0.192 108.615 108.800 0.012 0.000 2.566 8 G HA2 0.055 4.026 3.960 0.019 0.000 0.599 8 G HA3 0.055 4.026 3.960 0.019 0.000 0.599 8 G C -0.760 174.145 174.900 0.008 0.000 1.292 8 G CA -0.342 44.766 45.100 0.014 0.000 0.922 8 G HN 0.462 nan 8.290 nan 0.000 0.514 9 T N -2.140 112.422 114.554 0.013 0.000 2.903 9 T HA 0.756 5.117 4.350 0.019 0.000 0.299 9 T C -0.458 174.256 174.700 0.024 0.000 1.093 9 T CA -0.792 61.317 62.100 0.015 0.000 1.002 9 T CB 2.014 70.887 68.868 0.009 0.000 1.127 9 T HN 1.029 nan 8.240 nan 0.000 0.488 10 L N 1.878 123.122 121.223 0.035 0.000 2.329 10 L HA 0.579 4.931 4.340 0.019 0.000 0.279 10 L C 0.533 177.424 176.870 0.035 0.000 1.014 10 L CA -1.065 53.796 54.840 0.035 0.000 0.814 10 L CB 2.132 44.217 42.059 0.043 0.000 1.257 10 L HN 0.838 nan 8.230 nan 0.000 0.424 11 S N 3.860 119.575 115.700 0.024 0.000 2.488 11 S HA 0.190 4.671 4.470 0.019 0.000 0.278 11 S C -1.378 173.237 174.600 0.025 0.000 1.259 11 S CA -1.211 57.001 58.200 0.019 0.000 1.061 11 S CB 0.709 63.913 63.200 0.007 0.000 0.910 11 S HN 0.396 nan 8.310 nan 0.000 0.491 12 P HA -0.083 nan 4.420 nan 0.000 0.229 12 P C 0.490 177.804 177.300 0.023 0.000 1.150 12 P CA 0.740 63.861 63.100 0.035 0.000 0.765 12 P CB -0.083 31.644 31.700 0.044 0.000 0.783 13 D N -0.700 119.709 120.400 0.015 0.000 2.339 13 D HA 0.038 4.689 4.640 0.019 0.000 0.217 13 D C 0.689 176.994 176.300 0.008 0.000 1.050 13 D CA -0.099 53.906 54.000 0.009 0.000 0.856 13 D CB -0.430 40.371 40.800 0.003 0.000 0.922 13 D HN 0.002 nan 8.370 nan 0.000 0.518 14 A N 1.147 123.975 122.820 0.012 0.000 3.078 14 A HA 0.247 4.578 4.320 0.019 0.000 0.279 14 A C 1.471 179.063 177.584 0.014 0.000 1.594 14 A CA -0.581 51.463 52.037 0.011 0.000 1.301 14 A CB -0.499 18.509 19.000 0.013 0.000 1.162 14 A HN 0.054 nan 8.150 nan 0.000 0.585 15 R N 0.595 121.102 120.500 0.012 0.000 2.152 15 R HA -0.100 4.251 4.340 0.019 0.000 0.232 15 R C 0.664 176.980 176.300 0.027 0.000 1.117 15 R CA 1.377 57.487 56.100 0.017 0.000 0.981 15 R CB 0.137 30.446 30.300 0.015 0.000 0.870 15 R HN 0.655 nan 8.270 nan 0.000 0.451 16 N N 0.357 119.070 118.700 0.021 0.000 2.254 16 N HA -0.044 4.707 4.740 0.019 0.000 0.190 16 N C -0.288 175.237 175.510 0.026 0.000 1.107 16 N CA 0.103 53.171 53.050 0.029 0.000 0.869 16 N CB 0.469 38.962 38.487 0.010 0.000 0.983 16 N HN 0.290 nan 8.380 nan 0.000 0.487 17 E N 1.488 121.700 120.200 0.019 0.000 2.384 17 E HA 0.048 4.409 4.350 0.019 0.000 0.266 17 E C -0.562 176.049 176.600 0.019 0.000 1.012 17 E CA 0.277 56.688 56.400 0.019 0.000 0.901 17 E CB 0.568 30.279 29.700 0.018 0.000 0.967 17 E HN 0.023 nan 8.360 nan 0.000 0.435 18 K N 3.196 123.609 120.400 0.022 0.000 2.259 18 K HA 0.329 4.661 4.320 0.019 0.000 0.249 18 K C -0.679 175.938 176.600 0.029 0.000 0.942 18 K CA -1.003 55.296 56.287 0.020 0.000 0.816 18 K CB 1.667 34.182 32.500 0.025 0.000 1.155 18 K HN 0.367 nan 8.250 nan 0.000 0.428 19 Q N 1.479 121.298 119.800 0.031 0.000 2.309 19 Q HA 0.375 4.727 4.340 0.019 0.000 0.264 19 Q C -2.531 173.506 176.000 0.061 0.000 1.008 19 Q CA -2.376 53.454 55.803 0.045 0.000 0.853 19 Q CB 1.546 30.311 28.738 0.046 0.000 1.314 19 Q HN 0.323 nan 8.270 nan 0.000 0.448 20 P HA 0.032 nan 4.420 nan 0.000 0.271 20 P C -0.036 177.317 177.300 0.088 0.000 1.233 20 P CA 0.025 63.172 63.100 0.078 0.000 0.764 20 P CB 0.188 31.924 31.700 0.060 0.000 0.825 21 F N 4.524 124.423 119.950 -0.084 0.000 2.094 21 F HA 0.044 4.582 4.527 0.018 0.000 0.291 21 F C 0.457 176.174 175.800 -0.139 0.000 1.109 21 F CA 0.712 58.620 58.000 -0.153 0.000 1.221 21 F CB -0.716 38.095 39.000 -0.315 0.000 1.014 21 F HN 0.144 nan 8.300 nan 0.000 0.473 22 Y N 0.939 121.107 120.300 -0.220 0.000 2.497 22 Y HA 0.435 4.996 4.550 0.019 0.000 0.334 22 Y C 0.907 176.662 175.900 -0.243 0.000 1.199 22 Y CA 0.224 58.119 58.100 -0.341 0.000 1.425 22 Y CB -0.110 38.281 38.460 -0.115 0.000 1.291 22 Y HN 0.327 nan 8.280 nan 0.000 0.562 23 G N 1.309 110.041 108.800 -0.114 0.000 2.322 23 G HA2 0.083 4.054 3.960 0.019 0.000 0.295 23 G HA3 0.083 4.054 3.960 0.019 0.000 0.295 23 G C -0.035 174.729 174.900 -0.228 0.000 1.369 23 G CA -0.515 44.503 45.100 -0.136 0.000 0.821 23 G HN 0.504 nan 8.290 nan 0.000 0.536 24 E N -0.960 119.054 120.200 -0.310 0.000 2.110 24 E HA -0.091 4.270 4.350 0.019 0.000 0.193 24 E C 0.128 176.319 176.600 -0.681 0.000 0.988 24 E CA 0.832 56.921 56.400 -0.519 0.000 0.804 24 E CB -0.014 29.279 29.700 -0.679 0.000 0.745 24 E HN 0.467 nan 8.360 nan 0.000 0.458 25 H N 0.003 118.874 119.070 -0.331 0.000 2.621 25 H HA 0.276 4.843 4.556 0.018 0.000 0.360 25 H C -0.392 174.841 175.328 -0.159 0.000 1.163 25 H CA -0.685 55.145 56.048 -0.363 0.000 1.194 25 H CB 1.167 30.502 29.762 -0.712 0.000 1.649 25 H HN 0.115 nan 8.280 nan 0.000 0.532 26 Q N 0.711 120.568 119.800 0.096 0.000 2.337 26 Q HA 0.369 4.720 4.340 0.019 0.000 0.270 26 Q C 0.208 176.276 176.000 0.113 0.000 1.002 26 Q CA -0.378 55.479 55.803 0.090 0.000 0.888 26 Q CB 1.103 29.945 28.738 0.174 0.000 1.222 26 Q HN 0.632 nan 8.270 nan 0.000 0.400 27 A N 1.419 124.290 122.820 0.085 0.000 2.346 27 A HA 0.453 4.784 4.320 0.019 0.000 0.255 27 A C 1.076 178.697 177.584 0.062 0.000 1.113 27 A CA 0.488 52.576 52.037 0.085 0.000 0.798 27 A CB -0.333 18.720 19.000 0.088 0.000 1.073 27 A HN 1.065 nan 8.150 nan 0.000 0.502 28 G N -1.220 107.601 108.800 0.035 0.000 2.160 28 G HA2 -0.208 3.763 3.960 0.019 0.000 0.244 28 G HA3 -0.208 3.763 3.960 0.019 0.000 0.244 28 G C 0.321 175.161 174.900 -0.100 0.000 1.022 28 G CA 0.721 45.828 45.100 0.013 0.000 0.741 28 G HN 0.704 nan 8.290 nan 0.000 0.508 29 I N -1.958 118.501 120.570 -0.185 0.000 3.650 29 I HA 0.229 4.410 4.170 0.019 0.000 0.261 29 I C 2.076 178.031 176.117 -0.269 0.000 1.154 29 I CA -0.049 60.945 61.300 -0.510 0.000 1.418 29 I CB -0.202 37.369 38.000 -0.715 0.000 1.539 29 I HN 0.088 nan 8.210 nan 0.000 0.449 30 L N 0.670 121.818 121.223 -0.124 0.000 2.307 30 L HA 0.123 4.474 4.340 0.019 0.000 0.211 30 L C 0.801 177.674 176.870 0.004 0.000 1.099 30 L CA 1.109 55.922 54.840 -0.044 0.000 0.816 30 L CB -0.913 41.182 42.059 0.060 0.000 0.952 30 L HN 0.117 nan 8.230 nan 0.000 0.455 31 T N 2.266 116.833 114.554 0.021 0.000 2.819 31 T HA -0.005 4.356 4.350 0.019 0.000 0.282 31 T C -2.255 172.467 174.700 0.035 0.000 1.013 31 T CA -0.681 61.441 62.100 0.036 0.000 1.159 31 T CB -0.168 68.727 68.868 0.045 0.000 1.007 31 T HN -0.016 nan 8.240 nan 0.000 0.514 32 P HA 0.025 nan 4.420 nan 0.000 0.265 32 P C 0.047 177.377 177.300 0.051 0.000 1.187 32 P CA -0.053 63.067 63.100 0.033 0.000 0.766 32 P CB 0.341 32.059 31.700 0.030 0.000 0.820 33 Q N 1.982 121.806 119.800 0.041 0.000 2.274 33 Q HA -0.015 4.336 4.340 0.019 0.000 0.280 33 Q C 0.089 176.159 176.000 0.116 0.000 1.047 33 Q CA 0.256 56.105 55.803 0.077 0.000 0.907 33 Q CB 0.169 28.860 28.738 -0.078 0.000 1.171 33 Q HN 0.407 nan 8.270 nan 0.000 0.381 34 Q N 0.654 120.572 119.800 0.196 0.000 2.382 34 Q HA 0.177 4.528 4.340 0.019 0.000 0.229 34 Q C 0.902 177.064 176.000 0.269 0.000 1.006 34 Q CA 0.321 56.231 55.803 0.178 0.000 0.916 34 Q CB 0.485 29.303 28.738 0.134 0.000 1.235 34 Q HN 0.787 nan 8.270 nan 0.000 0.512 35 A N 0.609 123.550 122.820 0.201 0.000 1.933 35 A HA 0.178 4.509 4.320 0.019 0.000 0.218 35 A C 0.738 178.527 177.584 0.342 0.000 1.175 35 A CA 1.474 53.654 52.037 0.239 0.000 0.628 35 A CB -0.315 18.779 19.000 0.156 0.000 0.814 35 A HN 0.664 nan 8.150 nan 0.000 0.444 36 A N -1.055 121.902 122.820 0.228 0.000 2.355 36 A HA 0.770 5.101 4.320 0.019 0.000 0.324 36 A C -0.433 177.108 177.584 -0.072 0.000 1.117 36 A CA -0.439 51.678 52.037 0.132 0.000 0.785 36 A CB 1.032 20.081 19.000 0.081 0.000 1.254 36 A HN 0.480 nan 8.150 nan 0.000 0.453 37 M N 2.431 121.875 119.600 -0.261 0.000 2.575 37 M HA 0.675 5.166 4.480 0.019 0.000 0.284 37 M C -1.962 174.195 176.300 -0.237 0.000 1.253 37 M CA -0.685 54.353 55.300 -0.437 0.000 0.861 37 M CB 2.168 34.078 32.600 -1.150 0.000 1.733 37 M HN 0.890 nan 8.290 nan 0.000 0.462 38 M N 4.356 123.839 119.600 -0.196 0.000 2.327 38 M HA 0.484 4.975 4.480 0.019 0.000 0.298 38 M C -2.317 173.893 176.300 -0.150 0.000 1.065 38 M CA -0.659 54.559 55.300 -0.137 0.000 0.916 38 M CB 1.930 34.468 32.600 -0.105 0.000 1.630 38 M HN 0.708 nan 8.290 nan 0.000 0.442 39 L N 5.563 126.716 121.223 -0.117 0.000 2.265 39 L HA 0.627 4.978 4.340 0.019 0.000 0.289 39 L C -0.833 175.855 176.870 -0.304 0.000 1.033 39 L CA -0.777 53.972 54.840 -0.152 0.000 0.814 39 L CB 1.544 43.623 42.059 0.034 0.000 1.203 39 L HN 0.551 nan 8.230 nan 0.000 0.423 40 V N 3.842 123.471 119.914 -0.475 0.000 2.483 40 V HA 0.785 4.916 4.120 0.019 0.000 0.297 40 V C -0.122 175.370 176.094 -1.003 0.000 1.027 40 V CA -0.273 61.593 62.300 -0.722 0.000 0.855 40 V CB 1.713 33.191 31.823 -0.576 0.000 0.995 40 V HN 0.791 nan 8.190 nan 0.000 0.424 41 A N 6.569 128.586 122.820 -1.339 0.000 2.303 41 A HA 0.929 5.260 4.320 0.019 0.000 0.317 41 A C -1.059 175.988 177.584 -0.896 0.000 1.149 41 A CA -0.357 51.034 52.037 -1.076 0.000 0.822 41 A CB 0.648 18.836 19.000 -1.353 0.000 1.131 41 A HN 0.829 nan 8.150 nan 0.000 0.493 42 F N 0.225 120.046 119.950 -0.214 0.000 2.588 42 F HA 0.355 4.893 4.527 0.018 0.000 0.314 42 F C -0.333 175.456 175.800 -0.017 0.000 1.069 42 F CA -0.742 57.199 58.000 -0.099 0.000 0.931 42 F CB 2.023 40.980 39.000 -0.071 0.000 1.260 42 F HN 0.450 nan 8.300 nan 0.000 0.465 43 D N 1.774 122.300 120.400 0.210 0.000 2.264 43 D HA 0.281 4.932 4.640 0.019 0.000 0.250 43 D C -0.336 176.049 176.300 0.141 0.000 1.113 43 D CA -0.087 54.009 54.000 0.161 0.000 0.871 43 D CB 2.131 43.004 40.800 0.122 0.000 1.167 43 D HN 0.087 nan 8.370 nan 0.000 0.447 44 V N 3.063 123.048 119.914 0.119 0.000 2.583 44 V HA 0.064 4.195 4.120 0.019 0.000 0.287 44 V C 1.260 177.406 176.094 0.087 0.000 1.051 44 V CA -0.172 62.168 62.300 0.067 0.000 1.010 44 V CB 1.074 32.910 31.823 0.022 0.000 0.988 44 V HN 0.433 nan 8.190 nan 0.000 0.478 45 L N 4.572 125.819 121.223 0.040 0.000 2.872 45 L HA 0.419 4.770 4.340 0.019 0.000 0.245 45 L C 1.003 177.900 176.870 0.045 0.000 1.211 45 L CA -0.117 54.747 54.840 0.040 0.000 1.013 45 L CB 0.112 42.180 42.059 0.015 0.000 1.326 45 L HN 0.706 nan 8.230 nan 0.000 0.525 46 A N -0.304 122.570 122.820 0.089 0.000 2.440 46 A HA 0.314 4.645 4.320 0.019 0.000 0.251 46 A C 1.285 178.993 177.584 0.205 0.000 1.089 46 A CA -0.008 52.091 52.037 0.104 0.000 0.779 46 A CB 0.750 19.742 19.000 -0.013 0.000 1.022 46 A HN 0.233 nan 8.150 nan 0.000 0.492 47 S N 0.642 116.405 115.700 0.104 0.000 2.357 47 S HA -0.028 4.453 4.470 0.019 0.000 0.221 47 S C 0.490 175.140 174.600 0.082 0.000 1.031 47 S CA 1.605 59.839 58.200 0.056 0.000 0.982 47 S CB -0.276 62.934 63.200 0.017 0.000 0.853 47 S HN 0.990 nan 8.310 nan 0.000 0.458 48 D N -1.395 119.103 120.400 0.164 0.000 2.677 48 D HA 0.302 4.953 4.640 0.019 0.000 0.298 48 D C 0.272 176.730 176.300 0.263 0.000 1.250 48 D CA -0.833 53.275 54.000 0.180 0.000 0.888 48 D CB 0.431 41.267 40.800 0.061 0.000 1.397 48 D HN -0.148 nan 8.370 nan 0.000 0.461 49 K N -0.333 120.205 120.400 0.231 0.000 2.089 49 K HA -0.253 4.078 4.320 0.019 0.000 0.210 49 K C 1.799 178.379 176.600 -0.033 0.000 1.048 49 K CA 1.903 58.251 56.287 0.101 0.000 0.926 49 K CB -0.496 32.054 32.500 0.082 0.000 0.714 49 K HN 0.473 nan 8.250 nan 0.000 0.448 50 A N 1.136 123.949 122.820 -0.011 0.000 1.902 50 A HA -0.190 4.141 4.320 0.019 0.000 0.217 50 A C 1.748 179.279 177.584 -0.089 0.000 1.181 50 A CA 2.012 54.022 52.037 -0.044 0.000 0.623 50 A CB -0.534 18.451 19.000 -0.025 0.000 0.818 50 A HN 0.382 nan 8.150 nan 0.000 0.443 51 D N -0.656 119.698 120.400 -0.077 0.000 2.097 51 D HA -0.104 4.547 4.640 0.019 0.000 0.197 51 D C 1.830 177.981 176.300 -0.250 0.000 0.984 51 D CA 0.964 54.895 54.000 -0.116 0.000 0.826 51 D CB -0.320 40.449 40.800 -0.052 0.000 0.973 51 D HN 0.257 nan 8.370 nan 0.000 0.460 52 L N 1.352 122.342 121.223 -0.388 0.000 2.013 52 L HA -0.217 4.134 4.340 0.019 0.000 0.212 52 L C 2.116 178.586 176.870 -0.668 0.000 1.073 52 L CA 2.003 56.387 54.840 -0.760 0.000 0.753 52 L CB -0.727 40.646 42.059 -1.143 0.000 0.890 52 L HN 0.051 nan 8.230 nan 0.000 0.432 53 E N -0.674 119.310 120.200 -0.361 0.000 2.085 53 E HA -0.313 4.048 4.350 0.019 0.000 0.194 53 E C 2.442 178.945 176.600 -0.163 0.000 0.994 53 E CA 1.574 57.875 56.400 -0.166 0.000 0.801 53 E CB -0.270 29.386 29.700 -0.074 0.000 0.743 53 E HN 0.475 nan 8.360 nan 0.000 0.453 54 R N -0.110 120.281 120.500 -0.182 0.000 2.096 54 R HA -0.151 4.200 4.340 0.019 0.000 0.235 54 R C 2.413 178.626 176.300 -0.145 0.000 1.127 54 R CA 1.276 57.286 56.100 -0.150 0.000 0.968 54 R CB -0.291 29.933 30.300 -0.126 0.000 0.861 54 R HN 0.317 nan 8.270 nan 0.000 0.440 55 L N 0.100 121.194 121.223 -0.214 0.000 1.994 55 L HA -0.103 4.248 4.340 0.019 0.000 0.208 55 L C 1.788 178.626 176.870 -0.053 0.000 1.071 55 L CA 1.787 56.505 54.840 -0.203 0.000 0.745 55 L CB -0.727 41.119 42.059 -0.355 0.000 0.892 55 L HN 0.079 nan 8.230 nan 0.000 0.431 56 F N 0.393 120.279 119.950 -0.106 0.000 2.171 56 F HA -0.114 4.423 4.527 0.018 0.000 0.300 56 F C 2.706 178.556 175.800 0.083 0.000 1.090 56 F CA 1.169 59.175 58.000 0.010 0.000 1.293 56 F CB -0.967 38.102 39.000 0.115 0.000 1.013 56 F HN 0.141 nan 8.300 nan 0.000 0.486 57 R N -0.466 120.121 120.500 0.145 0.000 2.066 57 R HA -0.156 4.195 4.340 0.019 0.000 0.232 57 R C 2.160 178.452 176.300 -0.013 0.000 1.131 57 R CA 1.147 57.238 56.100 -0.014 0.000 0.955 57 R CB -0.864 29.311 30.300 -0.208 0.000 0.851 57 R HN 0.192 nan 8.270 nan 0.000 0.432 58 L N 1.223 122.420 121.223 -0.044 0.000 2.046 58 L HA -0.140 4.211 4.340 0.019 0.000 0.208 58 L C 1.969 178.761 176.870 -0.129 0.000 1.077 58 L CA 1.621 56.416 54.840 -0.075 0.000 0.747 58 L CB -0.420 41.598 42.059 -0.069 0.000 0.896 58 L HN 0.160 nan 8.230 nan 0.000 0.432 59 L N -1.272 119.848 121.223 -0.172 0.000 2.042 59 L HA -0.240 4.111 4.340 0.019 0.000 0.210 59 L C 2.326 178.875 176.870 -0.535 0.000 1.076 59 L CA 1.785 56.310 54.840 -0.525 0.000 0.749 59 L CB -1.200 40.439 42.059 -0.700 0.000 0.893 59 L HN 0.319 nan 8.230 nan 0.000 0.432 60 T N -0.793 113.748 114.554 -0.021 0.000 2.652 60 T HA -0.263 4.098 4.350 0.019 0.000 0.267 60 T C 1.857 176.520 174.700 -0.062 0.000 1.039 60 T CA 1.474 63.602 62.100 0.046 0.000 1.153 60 T CB -0.296 68.633 68.868 0.102 0.000 0.863 60 T HN 0.412 nan 8.240 nan 0.000 0.428 61 Q N 0.404 120.175 119.800 -0.048 0.000 2.030 61 Q HA -0.118 4.233 4.340 0.019 0.000 0.204 61 Q C 2.759 178.726 176.000 -0.054 0.000 0.986 61 Q CA 1.059 56.838 55.803 -0.040 0.000 0.843 61 Q CB -0.205 28.495 28.738 -0.063 0.000 0.904 61 Q HN 0.288 nan 8.270 nan 0.000 0.420 62 R N 0.222 120.668 120.500 -0.089 0.000 2.081 62 R HA -0.091 4.260 4.340 0.019 0.000 0.235 62 R C 2.145 178.536 176.300 0.152 0.000 1.131 62 R CA 1.201 57.302 56.100 0.002 0.000 0.960 62 R CB -0.846 29.433 30.300 -0.035 0.000 0.856 62 R HN 0.274 nan 8.270 nan 0.000 0.436 63 F N 0.751 120.555 119.950 -0.243 0.000 2.146 63 F HA 0.042 4.579 4.527 0.017 0.000 0.298 63 F C 2.501 177.820 175.800 -0.802 0.000 1.096 63 F CA 0.333 58.052 58.000 -0.469 0.000 1.275 63 F CB -1.429 37.275 39.000 -0.494 0.000 1.008 63 F HN 0.046 nan 8.300 nan 0.000 0.480 64 A N 0.138 122.524 122.820 -0.722 0.000 1.883 64 A HA -0.256 4.075 4.320 0.019 0.000 0.217 64 A C 2.189 179.655 177.584 -0.197 0.000 1.186 64 A CA 1.761 53.444 52.037 -0.589 0.000 0.624 64 A CB -1.514 17.342 19.000 -0.241 0.000 0.822 64 A HN 0.332 nan 8.150 nan 0.000 0.444 65 F N 0.535 120.378 119.950 -0.179 0.000 2.051 65 F HA -0.136 4.402 4.527 0.018 0.000 0.296 65 F C 1.935 177.672 175.800 -0.105 0.000 1.122 65 F CA 1.941 59.877 58.000 -0.106 0.000 1.201 65 F CB -0.544 38.404 39.000 -0.087 0.000 0.978 65 F HN 0.134 nan 8.300 nan 0.000 0.472 66 L N -0.409 120.617 121.223 -0.328 0.000 2.046 66 L HA -0.229 4.122 4.340 0.019 0.000 0.208 66 L C 2.596 179.265 176.870 -0.334 0.000 1.077 66 L CA 1.970 56.578 54.840 -0.387 0.000 0.747 66 L CB -1.168 40.824 42.059 -0.112 0.000 0.896 66 L HN 0.295 nan 8.230 nan 0.000 0.432 67 T N -1.739 112.658 114.554 -0.262 0.000 2.995 67 T HA -0.113 4.248 4.350 0.019 0.000 0.269 67 T C 1.802 176.413 174.700 -0.150 0.000 1.091 67 T CA 1.017 63.009 62.100 -0.180 0.000 1.128 67 T CB 0.086 68.870 68.868 -0.140 0.000 0.891 67 T HN 0.249 nan 8.240 nan 0.000 0.492 68 Q N -0.115 119.567 119.800 -0.198 0.000 2.394 68 Q HA 0.380 4.731 4.340 0.019 0.000 0.218 68 Q C 1.374 177.260 176.000 -0.190 0.000 0.907 68 Q CA 0.784 56.508 55.803 -0.131 0.000 0.919 68 Q CB 0.225 28.925 28.738 -0.064 0.000 1.051 68 Q HN 0.606 nan 8.270 nan 0.000 0.538 69 G N -0.470 108.085 108.800 -0.408 0.000 2.710 69 G HA2 0.272 4.243 3.960 0.019 0.000 0.668 69 G HA3 0.272 4.243 3.960 0.019 0.000 0.668 69 G C -0.110 174.476 174.900 -0.522 0.000 1.320 69 G CA -0.129 44.659 45.100 -0.521 0.000 0.860 69 G HN 0.733 nan 8.290 nan 0.000 0.538 70 G N -1.831 106.581 108.800 -0.647 0.000 2.350 70 G HA2 0.683 4.654 3.960 0.019 0.000 0.304 70 G HA3 0.683 4.654 3.960 0.019 0.000 0.304 70 G C -0.064 174.539 174.900 -0.495 0.000 1.421 70 G CA 0.880 45.788 45.100 -0.320 0.000 0.934 70 G HN 2.516 nan 8.290 nan 0.000 0.632 71 A N -0.104 122.671 122.820 -0.076 0.000 2.511 71 A HA 0.738 5.070 4.320 0.019 0.000 0.242 71 A C 1.260 178.890 177.584 0.075 0.000 1.069 71 A CA 0.985 53.040 52.037 0.029 0.000 0.763 71 A CB 0.076 19.176 19.000 0.168 0.000 1.001 71 A HN 2.523 nan 8.150 nan 0.000 0.498 72 A N 4.027 126.879 122.820 0.054 0.000 2.567 72 A HA 0.432 4.763 4.320 0.019 0.000 0.240 72 A C -2.114 175.521 177.584 0.085 0.000 1.053 72 A CA -0.629 51.471 52.037 0.105 0.000 0.755 72 A CB -0.774 18.272 19.000 0.077 0.000 0.978 72 A HN 0.636 nan 8.150 nan 0.000 0.507 73 P HA 0.169 nan 4.420 nan 0.000 0.264 73 P C -0.025 177.285 177.300 0.017 0.000 1.229 73 P CA 0.230 63.323 63.100 -0.012 0.000 0.780 73 P CB 0.439 32.097 31.700 -0.069 0.000 0.808 74 E N 1.758 121.967 120.200 0.014 0.000 2.369 74 E HA 0.274 4.635 4.350 0.019 0.000 0.255 74 E C -0.244 176.361 176.600 0.008 0.000 1.172 74 E CA -0.166 56.245 56.400 0.019 0.000 0.932 74 E CB 0.536 30.249 29.700 0.021 0.000 1.040 74 E HN 0.269 nan 8.360 nan 0.000 0.454 75 T N 3.323 117.882 114.554 0.009 0.000 3.150 75 T HA 0.208 4.569 4.350 0.019 0.000 0.383 75 T C -2.065 172.636 174.700 0.001 0.000 1.313 75 T CA -1.117 60.984 62.100 0.002 0.000 1.235 75 T CB 1.011 69.881 68.868 0.003 0.000 1.088 75 T HN 0.361 nan 8.240 nan 0.000 0.556 76 P HA -0.043 nan 4.420 nan 0.000 0.216 76 P C 0.453 177.752 177.300 -0.003 0.000 1.150 76 P CA 0.858 63.957 63.100 -0.002 0.000 0.837 76 P CB 0.238 31.936 31.700 -0.004 0.000 0.786 77 N N -0.655 118.042 118.700 -0.006 0.000 2.476 77 N HA 0.129 4.880 4.740 0.019 0.000 0.257 77 N C -1.980 173.527 175.510 -0.006 0.000 0.970 77 N CA -2.392 50.654 53.050 -0.006 0.000 0.938 77 N CB 1.186 39.668 38.487 -0.009 0.000 1.144 77 N HN -0.086 nan 8.380 nan 0.000 0.500 78 P HA -0.002 nan 4.420 nan 0.000 0.234 78 P C 0.825 178.121 177.300 -0.005 0.000 1.167 78 P CA 0.511 63.609 63.100 -0.003 0.000 0.763 78 P CB 0.565 32.265 31.700 -0.000 0.000 0.835 79 R N -0.799 119.697 120.500 -0.007 0.000 2.236 79 R HA 0.140 4.492 4.340 0.019 0.000 0.208 79 R C 1.089 177.381 176.300 -0.013 0.000 1.036 79 R CA 0.269 56.364 56.100 -0.009 0.000 1.001 79 R CB -0.172 30.123 30.300 -0.009 0.000 0.896 79 R HN 0.238 nan 8.270 nan 0.000 0.464 80 L N 1.387 122.601 121.223 -0.015 0.000 2.379 80 L HA 0.357 4.708 4.340 0.019 0.000 0.269 80 L C -2.040 174.818 176.870 -0.020 0.000 1.084 80 L CA -2.332 52.495 54.840 -0.021 0.000 0.802 80 L CB 0.802 42.846 42.059 -0.024 0.000 1.175 80 L HN -0.156 nan 8.230 nan 0.000 0.448 81 P HA 0.131 nan 4.420 nan 0.000 0.270 81 P C -2.492 174.795 177.300 -0.021 0.000 1.223 81 P CA -0.875 62.210 63.100 -0.025 0.000 0.785 81 P CB -0.260 31.418 31.700 -0.037 0.000 0.923 82 P HA 0.050 nan 4.420 nan 0.000 0.268 82 P C 0.528 177.824 177.300 -0.006 0.000 1.205 82 P CA 0.044 63.145 63.100 0.001 0.000 0.771 82 P CB 0.328 32.037 31.700 0.015 0.000 0.858 83 L N 1.437 122.660 121.223 0.001 0.000 2.217 83 L HA -0.001 4.350 4.340 0.019 0.000 0.211 83 L C 0.856 177.754 176.870 0.047 0.000 1.107 83 L CA 1.819 56.661 54.840 0.003 0.000 0.783 83 L CB -0.510 41.550 42.059 0.003 0.000 0.919 83 L HN 0.431 nan 8.230 nan 0.000 0.442 84 D N -2.961 117.480 120.400 0.068 0.000 2.457 84 D HA 0.180 4.831 4.640 0.019 0.000 0.240 84 D C 1.103 177.463 176.300 0.100 0.000 1.041 84 D CA 0.238 54.311 54.000 0.122 0.000 0.861 84 D CB 1.484 42.395 40.800 0.185 0.000 1.394 84 D HN -0.022 nan 8.370 nan 0.000 0.473 85 S N 2.066 117.830 115.700 0.106 0.000 2.419 85 S HA 0.038 4.519 4.470 0.019 0.000 0.233 85 S C 1.847 176.510 174.600 0.104 0.000 1.016 85 S CA 0.774 59.027 58.200 0.087 0.000 0.974 85 S CB -0.366 62.876 63.200 0.070 0.000 0.786 85 S HN 1.079 nan 8.310 nan 0.000 0.492 86 G N 1.611 110.495 108.800 0.141 0.000 2.159 86 G HA2 -0.294 3.677 3.960 0.019 0.000 0.256 86 G HA3 -0.294 3.677 3.960 0.019 0.000 0.256 86 G C 0.546 175.494 174.900 0.079 0.000 0.977 86 G CA 0.292 45.448 45.100 0.094 0.000 0.652 86 G HN 1.117 nan 8.290 nan 0.000 0.531 87 I N -2.207 118.433 120.570 0.117 0.000 3.564 87 I HA 0.436 4.618 4.170 0.019 0.000 0.294 87 I C 1.686 177.826 176.117 0.037 0.000 1.289 87 I CA 0.582 61.931 61.300 0.082 0.000 1.325 87 I CB -0.076 37.986 38.000 0.103 0.000 1.039 87 I HN 0.187 nan 8.210 nan 0.000 0.474 88 L N 1.083 122.299 121.223 -0.013 0.000 2.766 88 L HA 0.515 4.866 4.340 0.019 0.000 0.242 88 L C 1.214 178.064 176.870 -0.033 0.000 1.136 88 L CA 0.331 55.125 54.840 -0.077 0.000 0.933 88 L CB 0.103 42.002 42.059 -0.267 0.000 1.241 88 L HN 0.599 nan 8.230 nan 0.000 0.522 89 G N 0.437 109.237 108.800 -0.001 0.000 2.499 89 G HA2 -0.262 3.710 3.960 0.019 0.000 0.232 89 G HA3 -0.262 3.710 3.960 0.019 0.000 0.232 89 G C 0.627 175.547 174.900 0.034 0.000 1.251 89 G CA -0.239 44.875 45.100 0.023 0.000 0.917 89 G HN 0.205 nan 8.290 nan 0.000 0.580 90 G N -1.083 107.755 108.800 0.062 0.000 2.777 90 G HA2 0.412 4.383 3.960 0.019 0.000 0.211 90 G HA3 0.412 4.383 3.960 0.019 0.000 0.211 90 G C 0.358 175.337 174.900 0.132 0.000 1.149 90 G CA 1.420 46.570 45.100 0.084 0.000 0.785 90 G HN 1.096 nan 8.290 nan 0.000 0.536 91 Y N 0.617 120.909 120.300 -0.014 0.000 2.425 91 Y HA 0.538 5.099 4.550 0.019 0.000 0.344 91 Y C -0.790 175.066 175.900 -0.073 0.000 0.969 91 Y CA -1.676 56.412 58.100 -0.020 0.000 1.052 91 Y CB 1.529 39.977 38.460 -0.020 0.000 1.215 91 Y HN -0.161 nan 8.280 nan 0.000 0.451 92 I N 6.253 126.437 120.570 -0.643 0.000 2.268 92 I HA 0.307 4.488 4.170 0.019 0.000 0.290 92 I C 0.543 176.330 176.117 -0.551 0.000 1.125 92 I CA -0.512 60.470 61.300 -0.530 0.000 1.236 92 I CB -0.554 37.183 38.000 -0.438 0.000 1.469 92 I HN 0.730 nan 8.210 nan 0.000 0.512 93 A N 9.325 132.059 122.820 -0.143 0.000 2.540 93 A HA 0.297 4.628 4.320 0.019 0.000 0.239 93 A C -0.916 176.623 177.584 -0.075 0.000 1.061 93 A CA -0.580 51.496 52.037 0.066 0.000 0.758 93 A CB -0.179 18.901 19.000 0.133 0.000 0.991 93 A HN 0.527 nan 8.150 nan 0.000 0.502 94 P HA -0.081 nan 4.420 nan 0.000 0.222 94 P C 0.189 177.462 177.300 -0.046 0.000 1.153 94 P CA 1.110 64.158 63.100 -0.086 0.000 0.798 94 P CB -0.119 31.545 31.700 -0.060 0.000 0.796 95 D N -0.143 120.250 120.400 -0.012 0.000 2.751 95 D HA -0.182 4.469 4.640 0.019 0.000 0.233 95 D C -0.118 176.183 176.300 0.001 0.000 1.149 95 D CA 0.913 54.912 54.000 -0.002 0.000 0.682 95 D CB -2.074 38.721 40.800 -0.008 0.000 1.068 95 D HN 0.002 nan 8.370 nan 0.000 0.429 96 N N -1.887 116.815 118.700 0.004 0.000 2.714 96 N HA -0.245 4.506 4.740 0.019 0.000 0.250 96 N C -0.158 175.355 175.510 0.005 0.000 1.117 96 N CA 0.926 53.984 53.050 0.012 0.000 0.719 96 N CB -1.205 37.298 38.487 0.026 0.000 1.081 96 N HN 0.571 nan 8.380 nan 0.000 0.557 97 L N 1.137 122.349 121.223 -0.018 0.000 2.462 97 L HA 0.293 4.644 4.340 0.019 0.000 0.272 97 L C 0.751 177.603 176.870 -0.031 0.000 1.166 97 L CA 0.291 55.109 54.840 -0.037 0.000 0.880 97 L CB 0.627 42.644 42.059 -0.070 0.000 1.142 97 L HN 0.273 nan 8.230 nan 0.000 0.473 98 T N 3.652 118.190 114.554 -0.027 0.000 2.863 98 T HA 0.719 5.080 4.350 0.019 0.000 0.285 98 T C -0.326 174.329 174.700 -0.075 0.000 1.009 98 T CA -0.680 61.414 62.100 -0.011 0.000 0.989 98 T CB 1.151 70.040 68.868 0.035 0.000 1.004 98 T HN 0.474 nan 8.240 nan 0.000 0.455 99 I N 2.532 123.043 120.570 -0.098 0.000 2.447 99 I HA 0.372 4.553 4.170 0.019 0.000 0.287 99 I C -0.412 175.675 176.117 -0.049 0.000 1.023 99 I CA -0.822 60.320 61.300 -0.262 0.000 1.083 99 I CB 2.290 39.793 38.000 -0.829 0.000 1.245 99 I HN 0.706 nan 8.210 nan 0.000 0.434 100 T N 6.666 121.209 114.554 -0.018 0.000 2.791 100 T HA 0.485 4.846 4.350 0.019 0.000 0.288 100 T C -0.522 174.218 174.700 0.067 0.000 0.999 100 T CA -0.437 61.721 62.100 0.097 0.000 0.952 100 T CB 1.599 70.523 68.868 0.094 0.000 0.938 100 T HN 0.274 nan 8.240 nan 0.000 0.444 101 L N 3.642 124.918 121.223 0.089 0.000 2.325 101 L HA 0.841 5.192 4.340 0.019 0.000 0.279 101 L C -0.095 176.792 176.870 0.028 0.000 1.054 101 L CA 0.117 54.944 54.840 -0.022 0.000 0.804 101 L CB 1.324 43.183 42.059 -0.333 0.000 1.200 101 L HN 0.784 nan 8.230 nan 0.000 0.436 102 S N 3.520 119.250 115.700 0.048 0.000 2.570 102 S HA 0.831 5.313 4.470 0.019 0.000 0.270 102 S C -0.885 173.875 174.600 0.267 0.000 1.149 102 S CA -0.271 58.034 58.200 0.175 0.000 0.837 102 S CB 1.267 64.573 63.200 0.178 0.000 1.124 102 S HN 1.180 nan 8.310 nan 0.000 0.465 103 V N -0.322 119.864 119.914 0.452 0.000 2.628 103 V HA 0.991 5.122 4.120 0.019 0.000 0.306 103 V C 0.549 177.024 176.094 0.635 0.000 1.045 103 V CA -0.224 62.364 62.300 0.481 0.000 0.905 103 V CB 0.973 33.027 31.823 0.385 0.000 0.997 103 V HN 1.313 nan 8.190 nan 0.000 0.436 104 G N 0.449 109.580 108.800 0.551 0.000 2.477 104 G HA2 0.381 4.352 3.960 0.019 0.000 0.304 104 G HA3 0.381 4.352 3.960 0.019 0.000 0.304 104 G C 0.351 175.508 174.900 0.430 0.000 1.175 104 G CA 0.123 45.485 45.100 0.436 0.000 0.907 104 G HN 1.170 nan 8.290 nan 0.000 0.509 105 H N 0.626 119.868 119.070 0.287 0.000 2.321 105 H HA -0.234 4.330 4.556 0.013 0.000 0.295 105 H C 2.641 178.157 175.328 0.314 0.000 1.102 105 H CA 2.893 59.140 56.048 0.332 0.000 1.266 105 H CB -0.176 29.691 29.762 0.175 0.000 1.363 105 H HN 0.449 nan 8.280 nan 0.000 0.492 106 S N -0.562 115.179 115.700 0.068 0.000 2.493 106 S HA -0.148 4.333 4.470 0.019 0.000 0.243 106 S C 2.067 176.660 174.600 -0.012 0.000 0.991 106 S CA 1.168 59.350 58.200 -0.031 0.000 0.957 106 S CB -0.582 62.654 63.200 0.060 0.000 0.756 106 S HN 0.405 nan 8.310 nan 0.000 0.521 107 L N -0.186 121.023 121.223 -0.024 0.000 2.418 107 L HA 0.397 4.748 4.340 0.019 0.000 0.218 107 L C 0.591 177.297 176.870 -0.272 0.000 1.125 107 L CA 0.999 55.753 54.840 -0.143 0.000 0.835 107 L CB -0.272 41.597 42.059 -0.317 0.000 0.953 107 L HN 0.316 nan 8.230 nan 0.000 0.454 108 F N -0.523 119.476 119.950 0.082 0.000 2.730 108 F HA 0.209 4.746 4.527 0.016 0.000 0.295 108 F C 1.024 176.812 175.800 -0.020 0.000 1.143 108 F CA -1.196 56.844 58.000 0.066 0.000 1.367 108 F CB -0.727 38.324 39.000 0.085 0.000 0.970 108 F HN 0.141 nan 8.300 nan 0.000 0.514 109 D N 0.031 120.449 120.400 0.031 0.000 2.315 109 D HA -0.067 4.584 4.640 0.019 0.000 0.275 109 D C 1.450 177.723 176.300 -0.044 0.000 1.218 109 D CA 0.069 54.051 54.000 -0.030 0.000 1.040 109 D CB 0.106 40.858 40.800 -0.080 0.000 1.123 109 D HN 0.179 nan 8.370 nan 0.000 0.541 110 E N -0.395 119.752 120.200 -0.088 0.000 2.482 110 E HA -0.088 4.273 4.350 0.019 0.000 0.196 110 E C 1.805 178.288 176.600 -0.195 0.000 1.047 110 E CA 0.355 56.697 56.400 -0.097 0.000 0.869 110 E CB -0.361 29.295 29.700 -0.074 0.000 0.836 110 E HN 0.430 nan 8.360 nan 0.000 0.520 111 R N -0.135 120.137 120.500 -0.379 0.000 2.075 111 R HA 0.005 4.356 4.340 0.019 0.000 0.232 111 R C 0.882 176.712 176.300 -0.783 0.000 1.126 111 R CA 1.553 57.208 56.100 -0.741 0.000 0.963 111 R CB -0.147 29.380 30.300 -1.287 0.000 0.858 111 R HN 0.185 nan 8.270 nan 0.000 0.435 112 F N -1.045 118.871 119.950 -0.057 0.000 2.724 112 F HA 0.378 4.916 4.527 0.019 0.000 0.310 112 F C 0.950 176.736 175.800 -0.024 0.000 1.107 112 F CA -0.293 57.670 58.000 -0.062 0.000 1.218 112 F CB 0.606 39.538 39.000 -0.113 0.000 1.042 112 F HN 0.054 nan 8.300 nan 0.000 0.540 113 G N 1.760 110.610 108.800 0.082 0.000 2.395 113 G HA2 -0.295 3.676 3.960 0.019 0.000 0.300 113 G HA3 -0.295 3.676 3.960 0.019 0.000 0.300 113 G C 0.509 175.493 174.900 0.139 0.000 0.998 113 G CA 0.607 45.760 45.100 0.087 0.000 1.046 113 G HN 0.520 nan 8.290 nan 0.000 0.513 114 L N -0.945 120.404 121.223 0.210 0.000 2.808 114 L HA 0.350 4.701 4.340 0.019 0.000 0.246 114 L C 2.660 179.776 176.870 0.411 0.000 1.153 114 L CA 0.437 55.464 54.840 0.312 0.000 0.956 114 L CB -0.108 42.163 42.059 0.353 0.000 1.270 114 L HN 0.361 nan 8.230 nan 0.000 0.528 115 A N 1.959 124.947 122.820 0.280 0.000 1.903 115 A HA -0.154 4.177 4.320 0.019 0.000 0.219 115 A C 0.028 177.690 177.584 0.130 0.000 1.191 115 A CA 1.958 54.119 52.037 0.208 0.000 0.638 115 A CB -1.729 17.350 19.000 0.132 0.000 0.823 115 A HN 0.306 nan 8.150 nan 0.000 0.451 116 P HA -0.132 nan 4.420 nan 0.000 0.222 116 P C 0.821 178.176 177.300 0.093 0.000 1.147 116 P CA 0.985 64.137 63.100 0.087 0.000 0.790 116 P CB -0.063 31.688 31.700 0.084 0.000 0.780 117 Q N -1.234 118.650 119.800 0.139 0.000 2.319 117 Q HA 0.180 4.532 4.340 0.019 0.000 0.202 117 Q C 1.013 177.103 176.000 0.151 0.000 0.896 117 Q CA -0.299 55.641 55.803 0.228 0.000 0.942 117 Q CB 0.126 29.029 28.738 0.275 0.000 1.083 117 Q HN 0.385 nan 8.270 nan 0.000 0.510 118 M N 2.485 121.963 119.600 -0.203 0.000 2.248 118 M HA 0.123 4.614 4.480 0.019 0.000 0.345 118 M C -2.254 173.817 176.300 -0.382 0.000 1.243 118 M CA -1.323 53.553 55.300 -0.706 0.000 1.090 118 M CB 0.629 32.899 32.600 -0.551 0.000 1.683 118 M HN -0.207 nan 8.290 nan 0.000 0.450 119 P HA 0.014 nan 4.420 nan 0.000 0.266 119 P C -0.147 177.101 177.300 -0.088 0.000 1.195 119 P CA -0.112 62.751 63.100 -0.396 0.000 0.768 119 P CB 0.464 31.749 31.700 -0.692 0.000 0.838 120 K N 2.632 123.036 120.400 0.006 0.000 2.032 120 K HA -0.142 4.189 4.320 0.019 0.000 0.209 120 K C 1.258 177.905 176.600 0.078 0.000 1.048 120 K CA 1.814 58.126 56.287 0.043 0.000 0.927 120 K CB -0.217 32.304 32.500 0.036 0.000 0.712 120 K HN 0.408 nan 8.250 nan 0.000 0.441 121 K N 0.496 120.990 120.400 0.157 0.000 2.361 121 K HA 0.083 4.414 4.320 0.019 0.000 0.194 121 K C 0.748 177.438 176.600 0.150 0.000 1.032 121 K CA -0.332 55.961 56.287 0.009 0.000 1.048 121 K CB -0.287 32.004 32.500 -0.349 0.000 0.842 121 K HN 0.017 nan 8.250 nan 0.000 0.526 122 L N 2.967 124.440 121.223 0.417 0.000 2.525 122 L HA -0.098 4.253 4.340 0.019 0.000 0.278 122 L C -0.023 176.959 176.870 0.186 0.000 1.218 122 L CA 1.059 56.127 54.840 0.380 0.000 0.878 122 L CB 0.040 42.308 42.059 0.349 0.000 1.127 122 L HN 0.336 nan 8.230 nan 0.000 0.492 123 Q N 2.771 122.664 119.800 0.155 0.000 2.687 123 Q HA 0.366 4.717 4.340 0.019 0.000 0.295 123 Q C -1.408 174.573 176.000 -0.032 0.000 0.920 123 Q CA -1.090 54.633 55.803 -0.134 0.000 0.766 123 Q CB 0.905 29.606 28.738 -0.062 0.000 1.467 123 Q HN 0.492 nan 8.270 nan 0.000 0.415 124 K N 1.368 121.605 120.400 -0.271 0.000 2.368 124 K HA 0.236 4.567 4.320 0.019 0.000 0.282 124 K C -0.365 176.189 176.600 -0.076 0.000 1.035 124 K CA -0.291 55.901 56.287 -0.158 0.000 0.973 124 K CB 0.745 33.113 32.500 -0.220 0.000 0.957 124 K HN 0.780 nan 8.250 nan 0.000 0.474 125 M N 4.471 123.977 119.600 -0.157 0.000 2.269 125 M HA -0.012 4.479 4.480 0.019 0.000 0.350 125 M C -0.407 175.861 176.300 -0.054 0.000 1.429 125 M CA 0.521 55.630 55.300 -0.320 0.000 1.063 125 M CB 0.392 32.541 32.600 -0.752 0.000 1.841 125 M HN 0.724 nan 8.290 nan 0.000 0.455 126 T N 3.162 117.680 114.554 -0.061 0.000 2.940 126 T HA 0.549 4.910 4.350 0.019 0.000 0.288 126 T C -0.226 174.354 174.700 -0.199 0.000 1.033 126 T CA -1.220 60.820 62.100 -0.100 0.000 1.033 126 T CB 1.119 69.916 68.868 -0.119 0.000 1.079 126 T HN 0.859 nan 8.240 nan 0.000 0.496 127 R N 0.592 121.006 120.500 -0.144 0.000 2.643 127 R HA 0.400 4.751 4.340 0.019 0.000 0.270 127 R C -1.249 174.900 176.300 -0.251 0.000 1.061 127 R CA -0.446 55.590 56.100 -0.106 0.000 1.107 127 R CB 0.001 30.285 30.300 -0.027 0.000 0.999 127 R HN 0.530 nan 8.270 nan 0.000 0.460 128 F N 2.466 122.440 119.950 0.040 0.000 2.403 128 F HA 0.350 4.890 4.527 0.022 0.000 0.326 128 F C -1.243 174.559 175.800 0.003 0.000 1.081 128 F CA -2.705 55.308 58.000 0.022 0.000 1.041 128 F CB 1.246 40.259 39.000 0.022 0.000 1.234 128 F HN 0.412 nan 8.300 nan 0.000 0.503 129 P HA -0.199 nan 4.420 nan 0.000 0.216 129 P C 1.056 178.396 177.300 0.067 0.000 1.153 129 P CA 1.568 64.718 63.100 0.082 0.000 0.858 129 P CB 0.141 31.878 31.700 0.061 0.000 0.789 130 N N -1.127 117.619 118.700 0.075 0.000 2.461 130 N HA -0.051 4.700 4.740 0.019 0.000 0.188 130 N C -0.326 175.214 175.510 0.050 0.000 1.134 130 N CA 0.231 53.306 53.050 0.042 0.000 0.878 130 N CB -0.565 37.933 38.487 0.018 0.000 0.972 130 N HN -0.023 nan 8.380 nan 0.000 0.456 131 D N -0.635 119.814 120.400 0.083 0.000 2.372 131 D HA 0.128 4.779 4.640 0.019 0.000 0.243 131 D C -0.453 175.866 176.300 0.032 0.000 1.121 131 D CA 0.479 54.522 54.000 0.070 0.000 0.898 131 D CB 0.913 41.780 40.800 0.111 0.000 1.202 131 D HN -0.033 nan 8.370 nan 0.000 0.428 132 S N 1.085 116.793 115.700 0.013 0.000 2.158 132 S HA 0.249 4.730 4.470 0.019 0.000 0.160 132 S C 0.093 174.680 174.600 -0.023 0.000 1.693 132 S CA -0.667 57.531 58.200 -0.004 0.000 1.251 132 S CB 0.043 63.239 63.200 -0.006 0.000 1.153 132 S HN 0.229 nan 8.310 nan 0.000 0.439 133 L N 2.492 123.699 121.223 -0.026 0.000 2.477 133 L HA 0.215 4.567 4.340 0.019 0.000 0.272 133 L C 0.384 177.211 176.870 -0.071 0.000 1.157 133 L CA -0.090 54.714 54.840 -0.061 0.000 0.889 133 L CB 0.216 42.242 42.059 -0.054 0.000 1.158 133 L HN 0.419 nan 8.230 nan 0.000 0.473 134 D N 2.836 123.171 120.400 -0.109 0.000 2.313 134 D HA 0.226 4.878 4.640 0.019 0.000 0.239 134 D C 0.757 176.986 176.300 -0.119 0.000 1.142 134 D CA -0.167 53.773 54.000 -0.100 0.000 0.847 134 D CB 2.006 42.738 40.800 -0.113 0.000 1.082 134 D HN 0.591 nan 8.370 nan 0.000 0.480 135 A N 3.953 126.736 122.820 -0.061 0.000 2.024 135 A HA -0.088 4.243 4.320 0.019 0.000 0.220 135 A C 2.027 179.596 177.584 -0.026 0.000 1.164 135 A CA 1.727 53.746 52.037 -0.031 0.000 0.643 135 A CB -0.373 18.642 19.000 0.024 0.000 0.806 135 A HN 0.645 nan 8.150 nan 0.000 0.451 136 A N -0.817 121.983 122.820 -0.033 0.000 2.070 136 A HA 0.141 4.472 4.320 0.019 0.000 0.220 136 A C 1.611 179.174 177.584 -0.035 0.000 1.159 136 A CA 1.177 53.214 52.037 -0.001 0.000 0.656 136 A CB -0.341 18.656 19.000 -0.005 0.000 0.800 136 A HN 0.472 nan 8.150 nan 0.000 0.453 137 L N -0.898 120.183 121.223 -0.237 0.000 2.965 137 L HA 0.219 4.570 4.340 0.019 0.000 0.254 137 L C -0.601 175.660 176.870 -1.015 0.000 1.220 137 L CA -0.550 53.895 54.840 -0.658 0.000 1.023 137 L CB 0.431 42.141 42.059 -0.582 0.000 1.355 137 L HN 0.242 nan 8.230 nan 0.000 0.545 138 C N -0.525 118.494 119.300 -0.468 0.000 2.561 138 C HA 0.659 5.130 4.460 0.019 0.000 0.319 138 C C 0.418 175.335 174.990 -0.122 0.000 1.198 138 C CA -0.721 57.983 59.018 -0.522 0.000 1.665 138 C CB 1.124 28.361 27.740 -0.838 0.000 2.258 138 C HN 0.605 nan 8.230 nan 0.000 0.493 139 H N 0.445 119.745 119.070 0.383 0.000 1.452 139 H HA -0.068 4.493 4.556 0.008 0.000 0.090 139 H C 0.188 175.841 175.328 0.542 0.000 2.690 139 H CA 1.345 57.588 56.048 0.325 0.000 1.901 139 H CB -1.661 28.186 29.762 0.141 0.000 2.257 139 H HN 1.937 nan 8.280 nan 0.000 0.961 140 G N -0.421 108.693 108.800 0.524 0.000 2.453 140 G HA2 0.073 4.045 3.960 0.019 0.000 0.665 140 G HA3 0.073 4.045 3.960 0.019 0.000 0.665 140 G C 0.007 175.150 174.900 0.404 0.000 1.411 140 G CA 0.367 45.702 45.100 0.392 0.000 0.889 140 G HN 0.514 nan 8.290 nan 0.000 0.651 141 D N -1.144 119.424 120.400 0.279 0.000 2.097 141 D HA 0.013 4.664 4.640 0.019 0.000 0.197 141 D C 1.748 178.214 176.300 0.277 0.000 0.984 141 D CA 2.453 56.597 54.000 0.239 0.000 0.826 141 D CB 0.135 41.036 40.800 0.170 0.000 0.973 141 D HN 1.072 nan 8.370 nan 0.000 0.460 142 V N -1.286 118.780 119.914 0.253 0.000 2.914 142 V HA 0.676 4.807 4.120 0.019 0.000 0.314 142 V C -0.896 175.250 176.094 0.087 0.000 1.084 142 V CA -1.139 61.292 62.300 0.218 0.000 0.963 142 V CB 2.516 34.445 31.823 0.177 0.000 1.025 142 V HN -0.061 nan 8.190 nan 0.000 0.432 143 L N 3.458 124.607 121.223 -0.123 0.000 2.365 143 L HA 0.713 5.064 4.340 0.019 0.000 0.273 143 L C -1.044 175.717 176.870 -0.182 0.000 1.000 143 L CA -0.430 54.164 54.840 -0.410 0.000 0.819 143 L CB 1.733 43.119 42.059 -1.123 0.000 1.284 143 L HN 0.792 nan 8.230 nan 0.000 0.418 144 L N 4.453 125.597 121.223 -0.132 0.000 2.322 144 L HA 0.530 4.881 4.340 0.019 0.000 0.281 144 L C -0.497 176.283 176.870 -0.150 0.000 1.014 144 L CA -0.479 54.325 54.840 -0.060 0.000 0.815 144 L CB 1.750 43.863 42.059 0.090 0.000 1.247 144 L HN 0.650 nan 8.230 nan 0.000 0.421 145 Q N 4.445 124.177 119.800 -0.112 0.000 2.347 145 Q HA 0.546 4.897 4.340 0.019 0.000 0.262 145 Q C -1.365 174.567 176.000 -0.113 0.000 0.980 145 Q CA -0.515 55.228 55.803 -0.100 0.000 0.867 145 Q CB 1.536 30.266 28.738 -0.014 0.000 1.242 145 Q HN 0.596 nan 8.270 nan 0.000 0.453 146 I N 4.088 124.574 120.570 -0.139 0.000 2.411 146 I HA 0.375 4.557 4.170 0.019 0.000 0.284 146 I C -0.911 175.127 176.117 -0.132 0.000 1.012 146 I CA -0.696 60.516 61.300 -0.147 0.000 1.119 146 I CB 1.456 39.366 38.000 -0.150 0.000 1.261 146 I HN 0.607 nan 8.210 nan 0.000 0.448 147 C N 5.324 124.566 119.300 -0.096 0.000 2.455 147 C HA 0.979 5.450 4.460 0.019 0.000 0.320 147 C C 0.430 175.404 174.990 -0.026 0.000 1.226 147 C CA -0.351 58.628 59.018 -0.066 0.000 1.569 147 C CB 0.809 28.544 27.740 -0.010 0.000 2.200 147 C HN 0.887 nan 8.230 nan 0.000 0.491 148 A N 2.526 125.344 122.820 -0.004 0.000 2.568 148 A HA 0.617 4.948 4.320 0.019 0.000 0.291 148 A C 0.468 178.078 177.584 0.043 0.000 1.159 148 A CA -0.382 51.663 52.037 0.012 0.000 0.679 148 A CB 0.633 19.630 19.000 -0.006 0.000 1.285 148 A HN 0.696 nan 8.150 nan 0.000 0.428 149 N N 0.272 118.996 118.700 0.040 0.000 2.223 149 N HA -0.051 4.701 4.740 0.019 0.000 0.185 149 N C 0.683 176.224 175.510 0.052 0.000 1.016 149 N CA 1.967 55.047 53.050 0.051 0.000 0.863 149 N CB -0.214 38.294 38.487 0.035 0.000 0.983 149 N HN 0.927 nan 8.380 nan 0.000 0.429 150 T N -3.554 111.021 114.554 0.036 0.000 2.906 150 T HA 0.233 4.595 4.350 0.019 0.000 0.295 150 T C 0.671 175.388 174.700 0.027 0.000 1.061 150 T CA -0.845 61.274 62.100 0.032 0.000 1.000 150 T CB 2.783 71.664 68.868 0.021 0.000 1.103 150 T HN 0.004 nan 8.240 nan 0.000 0.486 151 Q N 0.771 120.589 119.800 0.029 0.000 2.170 151 Q HA -0.164 4.187 4.340 0.019 0.000 0.203 151 Q C 0.938 176.952 176.000 0.024 0.000 0.976 151 Q CA 2.402 58.220 55.803 0.025 0.000 0.858 151 Q CB -0.334 28.421 28.738 0.028 0.000 0.907 151 Q HN 0.852 nan 8.270 nan 0.000 0.433 152 D N -0.256 120.159 120.400 0.025 0.000 2.123 152 D HA -0.163 4.488 4.640 0.019 0.000 0.196 152 D C 1.726 178.055 176.300 0.049 0.000 0.992 152 D CA 2.046 56.065 54.000 0.032 0.000 0.833 152 D CB -0.317 40.495 40.800 0.020 0.000 0.954 152 D HN 0.241 nan 8.370 nan 0.000 0.455 153 T N -0.093 114.479 114.554 0.029 0.000 2.812 153 T HA -0.078 4.283 4.350 0.019 0.000 0.264 153 T C 2.195 176.926 174.700 0.051 0.000 1.042 153 T CA 0.551 62.670 62.100 0.032 0.000 1.140 153 T CB -0.356 68.509 68.868 -0.004 0.000 0.870 153 T HN -0.030 nan 8.240 nan 0.000 0.445 154 V N 1.507 121.431 119.914 0.017 0.000 2.287 154 V HA -0.157 3.975 4.120 0.019 0.000 0.248 154 V C 2.375 178.468 176.094 -0.001 0.000 1.053 154 V CA 1.590 63.883 62.300 -0.012 0.000 1.027 154 V CB -0.578 31.229 31.823 -0.027 0.000 0.646 154 V HN 0.476 nan 8.190 nan 0.000 0.447 155 I N -0.747 119.836 120.570 0.022 0.000 2.252 155 I HA -0.249 3.932 4.170 0.019 0.000 0.245 155 I C 2.562 178.701 176.117 0.037 0.000 1.102 155 I CA 1.739 63.053 61.300 0.023 0.000 1.385 155 I CB -0.691 37.328 38.000 0.032 0.000 1.064 155 I HN 0.450 nan 8.210 nan 0.000 0.414 156 H N 1.765 120.833 119.070 -0.004 0.000 2.319 156 H HA -0.216 4.351 4.556 0.019 0.000 0.299 156 H C 2.195 177.528 175.328 0.008 0.000 1.092 156 H CA 2.003 58.054 56.048 0.006 0.000 1.302 156 H CB 0.152 29.913 29.762 -0.002 0.000 1.373 156 H HN 0.336 nan 8.280 nan 0.000 0.497 157 A N 1.387 124.194 122.820 -0.021 0.000 1.883 157 A HA -0.178 4.153 4.320 0.019 0.000 0.217 157 A C 2.612 180.148 177.584 -0.080 0.000 1.186 157 A CA 1.636 53.629 52.037 -0.073 0.000 0.624 157 A CB -0.986 17.975 19.000 -0.065 0.000 0.822 157 A HN 0.457 nan 8.150 nan 0.000 0.444 158 L N -0.514 120.682 121.223 -0.046 0.000 2.046 158 L HA -0.125 4.226 4.340 0.019 0.000 0.208 158 L C 2.425 179.300 176.870 0.007 0.000 1.077 158 L CA 2.117 56.961 54.840 0.006 0.000 0.747 158 L CB -0.471 41.593 42.059 0.008 0.000 0.896 158 L HN 0.349 nan 8.230 nan 0.000 0.432 159 R N -0.674 119.796 120.500 -0.049 0.000 2.119 159 R HA -0.129 4.222 4.340 0.019 0.000 0.222 159 R C 2.141 178.408 176.300 -0.055 0.000 1.088 159 R CA 1.145 57.218 56.100 -0.046 0.000 0.984 159 R CB -0.482 29.787 30.300 -0.053 0.000 0.884 159 R HN 0.541 nan 8.270 nan 0.000 0.447 160 D N 0.976 121.291 120.400 -0.142 0.000 2.104 160 D HA -0.197 4.454 4.640 0.019 0.000 0.194 160 D C 1.771 178.144 176.300 0.121 0.000 0.994 160 D CA 1.361 55.343 54.000 -0.030 0.000 0.830 160 D CB 0.078 40.804 40.800 -0.122 0.000 0.959 160 D HN 0.186 nan 8.370 nan 0.000 0.452 161 I N 0.651 121.257 120.570 0.059 0.000 2.179 161 I HA -0.269 3.913 4.170 0.019 0.000 0.242 161 I C 2.665 178.819 176.117 0.060 0.000 1.088 161 I CA 0.714 62.060 61.300 0.077 0.000 1.357 161 I CB -0.212 37.840 38.000 0.086 0.000 1.051 161 I HN 0.042 nan 8.210 nan 0.000 0.409 162 I N 0.768 121.372 120.570 0.056 0.000 2.163 162 I HA -0.329 3.852 4.170 0.019 0.000 0.243 162 I C 2.538 178.666 176.117 0.019 0.000 1.085 162 I CA 1.447 62.773 61.300 0.044 0.000 1.347 162 I CB -0.337 37.705 38.000 0.071 0.000 1.044 162 I HN 0.155 nan 8.210 nan 0.000 0.408 163 K N 0.340 120.752 120.400 0.019 0.000 2.281 163 K HA -0.221 4.110 4.320 0.019 0.000 0.203 163 K C 1.630 178.133 176.600 -0.162 0.000 1.046 163 K CA 1.737 57.989 56.287 -0.059 0.000 0.938 163 K CB -0.186 32.277 32.500 -0.061 0.000 0.737 163 K HN 0.438 nan 8.250 nan 0.000 0.458 164 H N -1.985 117.055 119.070 -0.050 0.000 2.622 164 H HA 0.151 4.718 4.556 0.018 0.000 0.269 164 H C 0.141 175.423 175.328 -0.076 0.000 0.977 164 H CA 1.219 57.231 56.048 -0.059 0.000 1.179 164 H CB 0.911 30.640 29.762 -0.055 0.000 1.458 164 H HN 0.325 nan 8.280 nan 0.000 0.531 165 T N -2.972 111.580 114.554 -0.005 0.000 3.442 165 T HA 0.148 4.509 4.350 0.019 0.000 0.295 165 T C -1.881 172.785 174.700 -0.057 0.000 1.007 165 T CA -1.096 60.969 62.100 -0.057 0.000 0.962 165 T CB 0.339 69.132 68.868 -0.125 0.000 1.187 165 T HN 0.019 nan 8.240 nan 0.000 0.490 166 P HA -0.059 nan 4.420 nan 0.000 0.221 166 P C 0.457 177.741 177.300 -0.027 0.000 1.145 166 P CA 1.332 64.414 63.100 -0.031 0.000 0.795 166 P CB -0.009 31.669 31.700 -0.037 0.000 0.775 167 D N -1.975 118.403 120.400 -0.037 0.000 2.538 167 D HA 0.105 4.756 4.640 0.019 0.000 0.231 167 D C 1.234 177.508 176.300 -0.043 0.000 1.229 167 D CA -0.230 53.751 54.000 -0.032 0.000 0.828 167 D CB -0.564 40.216 40.800 -0.033 0.000 1.035 167 D HN 0.203 nan 8.370 nan 0.000 0.495 168 L N -1.052 120.134 121.223 -0.061 0.000 2.730 168 L HA 0.366 4.717 4.340 0.019 0.000 0.236 168 L C 0.312 177.124 176.870 -0.097 0.000 1.061 168 L CA 0.232 55.018 54.840 -0.090 0.000 0.898 168 L CB 0.636 42.618 42.059 -0.128 0.000 1.270 168 L HN -0.092 nan 8.230 nan 0.000 0.500 169 L N -0.993 120.173 121.223 -0.095 0.000 2.388 169 L HA 0.540 4.892 4.340 0.019 0.000 0.264 169 L C -0.597 176.315 176.870 0.069 0.000 0.998 169 L CA -0.403 54.393 54.840 -0.074 0.000 0.817 169 L CB 2.268 44.099 42.059 -0.381 0.000 1.338 169 L HN -0.201 nan 8.230 nan 0.000 0.414 170 S N 1.001 116.814 115.700 0.187 0.000 2.647 170 S HA 0.528 5.009 4.470 0.019 0.000 0.300 170 S C -0.652 174.093 174.600 0.241 0.000 1.129 170 S CA -0.541 57.768 58.200 0.181 0.000 1.029 170 S CB 1.488 64.749 63.200 0.101 0.000 1.007 170 S HN 0.282 nan 8.310 nan 0.000 0.484 171 V N 6.751 126.772 119.914 0.180 0.000 2.557 171 V HA 0.129 4.260 4.120 0.019 0.000 0.301 171 V C 1.602 177.645 176.094 -0.085 0.000 1.026 171 V CA 0.565 62.820 62.300 -0.074 0.000 1.137 171 V CB 0.458 32.218 31.823 -0.105 0.000 0.917 171 V HN 0.971 nan 8.190 nan 0.000 0.484 172 R N 4.639 125.019 120.500 -0.201 0.000 2.056 172 R HA 0.172 4.523 4.340 0.019 0.000 0.215 172 R C 0.220 176.539 176.300 0.031 0.000 1.205 172 R CA 0.585 56.646 56.100 -0.066 0.000 1.020 172 R CB 0.533 30.792 30.300 -0.068 0.000 0.911 172 R HN 0.831 nan 8.270 nan 0.000 0.451 173 W N -0.146 121.066 121.300 -0.146 0.000 3.042 173 W HA 0.554 5.221 4.660 0.013 0.000 0.342 173 W C -1.834 174.563 176.519 -0.203 0.000 1.240 173 W CA -0.974 56.285 57.345 -0.144 0.000 1.166 173 W CB 0.745 30.140 29.460 -0.109 0.000 1.469 173 W HN -0.129 nan 8.180 nan 0.000 0.579 174 K N 1.872 122.413 120.400 0.234 0.000 2.569 174 K HA 0.464 4.795 4.320 0.019 0.000 0.259 174 K C -1.508 175.171 176.600 0.132 0.000 0.932 174 K CA -0.593 55.719 56.287 0.042 0.000 0.833 174 K CB 2.218 34.648 32.500 -0.116 0.000 1.340 174 K HN 0.607 nan 8.250 nan 0.000 0.429 175 R N 2.578 123.140 120.500 0.103 0.000 2.604 175 R HA 0.318 4.669 4.340 0.019 0.000 0.281 175 R C -1.133 175.159 176.300 -0.015 0.000 1.020 175 R CA -0.729 55.373 56.100 0.003 0.000 0.899 175 R CB 2.162 32.422 30.300 -0.068 0.000 1.205 175 R HN 0.748 nan 8.270 nan 0.000 0.450 176 E N 0.354 120.551 120.200 -0.005 0.000 2.179 176 E HA 0.626 4.987 4.350 0.019 0.000 0.275 176 E C -0.226 176.441 176.600 0.111 0.000 0.945 176 E CA -0.715 55.700 56.400 0.024 0.000 0.792 176 E CB 2.374 32.096 29.700 0.037 0.000 1.125 176 E HN 0.718 nan 8.360 nan 0.000 0.397 177 G N 1.566 110.424 108.800 0.096 0.000 2.798 177 G HA2 0.728 4.699 3.960 0.019 0.000 0.286 177 G HA3 0.728 4.699 3.960 0.019 0.000 0.286 177 G C -1.428 173.672 174.900 0.333 0.000 1.389 177 G CA -0.701 44.524 45.100 0.208 0.000 0.894 177 G HN 0.421 nan 8.290 nan 0.000 0.488 178 F N -1.300 118.836 119.950 0.310 0.000 2.668 178 F HA 0.785 5.323 4.527 0.018 0.000 0.309 178 F C -0.793 175.214 175.800 0.344 0.000 1.117 178 F CA -1.754 56.451 58.000 0.341 0.000 0.951 178 F CB 1.157 40.261 39.000 0.172 0.000 1.323 178 F HN 0.638 nan 8.300 nan 0.000 0.451 179 I N 0.128 120.883 120.570 0.309 0.000 2.648 179 I HA 0.692 4.873 4.170 0.019 0.000 0.304 179 I C -0.076 176.185 176.117 0.240 0.000 1.009 179 I CA -1.177 60.142 61.300 0.032 0.000 1.114 179 I CB 2.023 39.928 38.000 -0.159 0.000 1.293 179 I HN 0.776 nan 8.210 nan 0.000 0.449 180 S N 1.309 117.098 115.700 0.148 0.000 2.596 180 S HA -0.065 4.416 4.470 0.019 0.000 0.298 180 S C 0.598 175.310 174.600 0.187 0.000 1.255 180 S CA 0.144 58.471 58.200 0.212 0.000 1.083 180 S CB 0.598 63.873 63.200 0.126 0.000 0.837 180 S HN 0.913 nan 8.310 nan 0.000 0.499 181 D N 1.404 121.920 120.400 0.194 0.000 2.182 181 D HA -0.258 4.393 4.640 0.019 0.000 0.201 181 D C 1.663 178.034 176.300 0.118 0.000 0.986 181 D CA 1.710 55.794 54.000 0.139 0.000 0.847 181 D CB -0.134 40.729 40.800 0.104 0.000 0.942 181 D HN 0.835 nan 8.370 nan 0.000 0.467 182 H N -0.159 118.940 119.070 0.049 0.000 2.253 182 H HA -0.115 4.452 4.556 0.018 0.000 0.296 182 H C 1.964 177.309 175.328 0.028 0.000 1.074 182 H CA 1.933 58.000 56.048 0.032 0.000 1.263 182 H CB -0.395 29.381 29.762 0.024 0.000 1.363 182 H HN 0.255 nan 8.280 nan 0.000 0.489 183 A N 0.861 123.794 122.820 0.187 0.000 2.024 183 A HA -0.108 4.224 4.320 0.019 0.000 0.220 183 A C 2.619 180.230 177.584 0.045 0.000 1.164 183 A CA 1.654 53.753 52.037 0.104 0.000 0.643 183 A CB -0.811 18.238 19.000 0.082 0.000 0.806 183 A HN 0.588 nan 8.150 nan 0.000 0.451 184 A N -0.268 122.581 122.820 0.049 0.000 1.872 184 A HA -0.089 4.243 4.320 0.019 0.000 0.214 184 A C 2.213 179.804 177.584 0.013 0.000 1.187 184 A CA 1.274 53.334 52.037 0.039 0.000 0.614 184 A CB -0.353 18.689 19.000 0.071 0.000 0.826 184 A HN 0.504 nan 8.150 nan 0.000 0.442 185 R N 0.152 120.642 120.500 -0.016 0.000 2.275 185 R HA -0.026 4.325 4.340 0.019 0.000 0.199 185 R C 2.160 178.415 176.300 -0.075 0.000 0.989 185 R CA 1.046 57.117 56.100 -0.048 0.000 1.016 185 R CB -0.143 30.115 30.300 -0.070 0.000 0.918 185 R HN 0.686 nan 8.270 nan 0.000 0.473 186 S N 0.609 116.260 115.700 -0.082 0.000 2.527 186 S HA -0.010 4.471 4.470 0.019 0.000 0.222 186 S C 0.298 174.885 174.600 -0.021 0.000 0.985 186 S CA 0.003 58.163 58.200 -0.066 0.000 0.921 186 S CB 0.037 63.209 63.200 -0.047 0.000 0.772 186 S HN 0.192 nan 8.310 nan 0.000 0.529 187 K N 0.680 121.075 120.400 -0.009 0.000 3.585 187 K HA -0.118 4.213 4.320 0.019 0.000 0.275 187 K C 0.829 177.434 176.600 0.009 0.000 1.026 187 K CA 0.112 56.400 56.287 0.002 0.000 0.800 187 K CB -2.081 30.418 32.500 -0.001 0.000 1.401 187 K HN 0.865 nan 8.250 nan 0.000 0.453 188 G N -0.025 108.783 108.800 0.015 0.000 2.284 188 G HA2 -0.397 3.574 3.960 0.019 0.000 0.247 188 G HA3 -0.397 3.574 3.960 0.019 0.000 0.247 188 G C 1.033 175.949 174.900 0.026 0.000 1.012 188 G CA 0.586 45.697 45.100 0.019 0.000 0.618 188 G HN 0.369 nan 8.290 nan 0.000 0.521 189 K N 0.651 121.066 120.400 0.024 0.000 2.032 189 K HA -0.035 4.296 4.320 0.019 0.000 0.209 189 K C 0.815 177.452 176.600 0.061 0.000 1.048 189 K CA 1.362 57.668 56.287 0.033 0.000 0.927 189 K CB -0.042 32.475 32.500 0.028 0.000 0.712 189 K HN 0.618 nan 8.250 nan 0.000 0.441 190 E N 0.461 120.701 120.200 0.067 0.000 2.199 190 E HA 0.166 4.527 4.350 0.019 0.000 0.269 190 E C -1.085 175.556 176.600 0.069 0.000 0.899 190 E CA -0.417 56.035 56.400 0.085 0.000 0.772 190 E CB 1.964 31.735 29.700 0.118 0.000 1.155 190 E HN -0.072 nan 8.360 nan 0.000 0.408 191 T N 3.776 118.368 114.554 0.063 0.000 2.901 191 T HA 0.163 4.524 4.350 0.019 0.000 0.301 191 T C -2.265 172.443 174.700 0.013 0.000 1.012 191 T CA -1.286 60.835 62.100 0.034 0.000 1.135 191 T CB 0.317 69.196 68.868 0.018 0.000 0.936 191 T HN 0.187 nan 8.240 nan 0.000 0.539 192 P HA 0.158 nan 4.420 nan 0.000 0.266 192 P C -0.481 176.802 177.300 -0.029 0.000 1.195 192 P CA 0.030 63.113 63.100 -0.028 0.000 0.768 192 P CB 0.273 31.921 31.700 -0.088 0.000 0.838 193 I N 2.762 123.320 120.570 -0.020 0.000 2.359 193 I HA 0.240 4.421 4.170 0.019 0.000 0.294 193 I C 0.935 177.039 176.117 -0.021 0.000 0.987 193 I CA -0.862 60.420 61.300 -0.029 0.000 1.225 193 I CB 1.216 39.196 38.000 -0.034 0.000 1.366 193 I HN 0.375 nan 8.210 nan 0.000 0.466 194 N N 6.467 125.158 118.700 -0.015 0.000 2.379 194 N HA 0.218 4.969 4.740 0.019 0.000 0.260 194 N C 0.256 175.802 175.510 0.060 0.000 1.254 194 N CA -0.570 52.497 53.050 0.028 0.000 0.958 194 N CB 0.703 39.238 38.487 0.080 0.000 1.208 194 N HN 0.581 nan 8.380 nan 0.000 0.532 195 L N -0.563 120.755 121.223 0.160 0.000 2.610 195 L HA 0.126 4.477 4.340 0.019 0.000 0.232 195 L C 1.117 178.042 176.870 0.092 0.000 1.149 195 L CA 0.343 55.285 54.840 0.169 0.000 0.872 195 L CB -0.406 41.765 42.059 0.186 0.000 0.992 195 L HN 0.504 nan 8.230 nan 0.000 0.447 196 L N -0.646 120.510 121.223 -0.111 0.000 2.592 196 L HA 0.213 4.564 4.340 0.019 0.000 0.227 196 L C 1.473 178.456 176.870 0.189 0.000 1.127 196 L CA 0.462 55.108 54.840 -0.323 0.000 0.884 196 L CB -0.177 41.317 42.059 -0.942 0.000 1.065 196 L HN 0.423 nan 8.230 nan 0.000 0.457 197 G N 0.015 108.869 108.800 0.090 0.000 2.143 197 G HA2 -0.297 3.674 3.960 0.019 0.000 0.249 197 G HA3 -0.297 3.674 3.960 0.019 0.000 0.249 197 G C -0.058 174.745 174.900 -0.161 0.000 0.981 197 G CA -0.200 44.910 45.100 0.017 0.000 0.665 197 G HN 0.184 nan 8.290 nan 0.000 0.528 198 F N 0.230 120.007 119.950 -0.290 0.000 2.507 198 F HA 0.652 5.190 4.527 0.019 0.000 0.327 198 F C 0.834 176.445 175.800 -0.316 0.000 1.068 198 F CA -0.980 56.762 58.000 -0.430 0.000 0.965 198 F CB 1.369 39.764 39.000 -1.008 0.000 1.192 198 F HN -0.119 nan 8.300 nan 0.000 0.476 199 K N 1.143 121.496 120.400 -0.079 0.000 2.270 199 K HA 0.158 4.489 4.320 0.019 0.000 0.276 199 K C -0.964 175.616 176.600 -0.034 0.000 1.023 199 K CA -0.197 56.054 56.287 -0.059 0.000 0.955 199 K CB 0.425 32.888 32.500 -0.062 0.000 0.975 199 K HN 0.429 nan 8.250 nan 0.000 0.471 200 D N 1.203 121.595 120.400 -0.014 0.000 2.505 200 D HA 0.281 4.932 4.640 0.019 0.000 0.250 200 D C 0.222 176.537 176.300 0.026 0.000 1.164 200 D CA 0.088 54.102 54.000 0.024 0.000 0.870 200 D CB 1.493 42.307 40.800 0.024 0.000 1.160 200 D HN 0.742 nan 8.370 nan 0.000 0.549 201 G N 2.695 111.528 108.800 0.056 0.000 2.148 201 G HA2 -0.283 3.688 3.960 0.019 0.000 0.203 201 G HA3 -0.283 3.688 3.960 0.019 0.000 0.203 201 G C 1.190 176.118 174.900 0.046 0.000 0.993 201 G CA 0.429 45.559 45.100 0.050 0.000 0.661 201 G HN 0.518 nan 8.290 nan 0.000 0.518 202 T N 0.541 115.106 114.554 0.019 0.000 2.665 202 T HA 0.020 4.381 4.350 0.019 0.000 0.268 202 T C 2.314 177.037 174.700 0.039 0.000 1.035 202 T CA 2.310 64.386 62.100 -0.041 0.000 1.151 202 T CB -0.151 68.615 68.868 -0.171 0.000 0.862 202 T HN 1.392 nan 8.240 nan 0.000 0.438 203 A N 1.477 124.330 122.820 0.054 0.000 2.476 203 A HA 0.253 4.584 4.320 0.019 0.000 0.263 203 A C 0.478 178.111 177.584 0.081 0.000 1.342 203 A CA -0.488 51.596 52.037 0.079 0.000 0.926 203 A CB -0.289 18.753 19.000 0.069 0.000 1.019 203 A HN 0.230 nan 8.150 nan 0.000 0.515 204 N N 2.335 121.084 118.700 0.081 0.000 2.518 204 N HA 0.236 4.987 4.740 0.019 0.000 0.266 204 N C -2.655 172.887 175.510 0.053 0.000 1.196 204 N CA -1.214 51.873 53.050 0.061 0.000 0.947 204 N CB 0.658 39.174 38.487 0.048 0.000 1.098 204 N HN 0.214 nan 8.380 nan 0.000 0.450 205 P HA -0.035 nan 4.420 nan 0.000 0.264 205 P C -0.319 176.990 177.300 0.015 0.000 1.193 205 P CA -0.187 62.928 63.100 0.024 0.000 0.763 205 P CB 0.361 32.068 31.700 0.012 0.000 0.810 206 D N 2.838 123.248 120.400 0.016 0.000 2.854 206 D HA -0.106 4.545 4.640 0.019 0.000 0.243 206 D C 1.173 177.477 176.300 0.005 0.000 1.243 206 D CA 0.621 54.627 54.000 0.010 0.000 0.883 206 D CB 0.315 41.120 40.800 0.008 0.000 1.145 206 D HN 0.276 nan 8.370 nan 0.000 0.555 207 S N 2.992 118.694 115.700 0.003 0.000 2.527 207 S HA -0.086 4.395 4.470 0.019 0.000 0.222 207 S C 1.296 175.908 174.600 0.020 0.000 0.985 207 S CA 0.110 58.307 58.200 -0.005 0.000 0.921 207 S CB 0.095 63.286 63.200 -0.014 0.000 0.772 207 S HN 0.525 nan 8.310 nan 0.000 0.529 208 Q N 1.371 121.186 119.800 0.024 0.000 2.432 208 Q HA 0.184 4.535 4.340 0.019 0.000 0.205 208 Q C 0.230 176.254 176.000 0.041 0.000 0.945 208 Q CA 0.131 55.955 55.803 0.034 0.000 0.924 208 Q CB -0.365 28.386 28.738 0.022 0.000 1.016 208 Q HN 0.538 nan 8.270 nan 0.000 0.503 209 N N 2.258 120.980 118.700 0.037 0.000 2.663 209 N HA -0.020 4.731 4.740 0.019 0.000 0.250 209 N C -0.473 175.077 175.510 0.067 0.000 1.129 209 N CA 0.094 53.169 53.050 0.041 0.000 0.995 209 N CB 0.676 39.180 38.487 0.028 0.000 1.324 209 N HN -0.069 nan 8.380 nan 0.000 0.512 210 D N 1.591 122.042 120.400 0.085 0.000 2.311 210 D HA -0.166 4.485 4.640 0.019 0.000 0.212 210 D C 1.462 177.841 176.300 0.131 0.000 0.972 210 D CA 1.210 55.288 54.000 0.130 0.000 0.887 210 D CB 0.434 41.299 40.800 0.107 0.000 0.915 210 D HN 0.464 nan 8.370 nan 0.000 0.497 211 K N -0.141 120.311 120.400 0.086 0.000 2.202 211 K HA 0.082 4.413 4.320 0.019 0.000 0.201 211 K C 1.620 178.258 176.600 0.064 0.000 1.051 211 K CA 0.195 56.525 56.287 0.072 0.000 0.977 211 K CB -0.150 32.377 32.500 0.046 0.000 0.792 211 K HN 0.024 nan 8.250 nan 0.000 0.469 212 L N 0.404 121.657 121.223 0.050 0.000 2.109 212 L HA 0.037 4.388 4.340 0.019 0.000 0.207 212 L C 1.748 178.633 176.870 0.026 0.000 1.086 212 L CA 1.452 56.311 54.840 0.032 0.000 0.760 212 L CB -0.320 41.752 42.059 0.022 0.000 0.910 212 L HN 0.202 nan 8.230 nan 0.000 0.437 213 M N -1.012 118.609 119.600 0.035 0.000 2.213 213 M HA -0.203 4.288 4.480 0.019 0.000 0.263 213 M C 2.199 178.535 176.300 0.059 0.000 1.062 213 M CA 1.486 56.762 55.300 -0.040 0.000 1.105 213 M CB -1.153 31.430 32.600 -0.028 0.000 1.385 213 M HN 0.414 nan 8.290 nan 0.000 0.417 214 Q N -0.308 119.623 119.800 0.219 0.000 2.170 214 Q HA -0.163 4.188 4.340 0.019 0.000 0.203 214 Q C 2.092 178.143 176.000 0.084 0.000 0.976 214 Q CA 1.235 57.181 55.803 0.238 0.000 0.858 214 Q CB -0.035 28.812 28.738 0.182 0.000 0.907 214 Q HN 0.496 nan 8.270 nan 0.000 0.433 215 K N -0.383 120.027 120.400 0.017 0.000 2.076 215 K HA -0.055 4.276 4.320 0.019 0.000 0.204 215 K C 1.910 178.466 176.600 -0.073 0.000 1.051 215 K CA 0.923 57.162 56.287 -0.080 0.000 0.949 215 K CB 0.362 32.838 32.500 -0.040 0.000 0.726 215 K HN 0.017 nan 8.250 nan 0.000 0.443 216 V N -0.276 119.664 119.914 0.044 0.000 2.492 216 V HA -0.083 4.048 4.120 0.019 0.000 0.241 216 V C 1.850 178.036 176.094 0.153 0.000 1.041 216 V CA 0.972 63.358 62.300 0.142 0.000 1.057 216 V CB 0.620 32.462 31.823 0.033 0.000 0.711 216 V HN 0.015 nan 8.190 nan 0.000 0.468 217 V N -2.715 117.150 119.914 -0.083 0.000 2.854 217 V HA 0.157 4.288 4.120 0.019 0.000 0.236 217 V C 0.579 176.543 176.094 -0.216 0.000 1.157 217 V CA -0.120 62.003 62.300 -0.296 0.000 1.187 217 V CB 0.132 31.505 31.823 -0.751 0.000 0.949 217 V HN 0.506 nan 8.190 nan 0.000 0.488 218 W N 0.264 121.592 121.300 0.045 0.000 2.218 218 W HA 0.459 5.130 4.660 0.018 0.000 0.326 218 W C -0.135 176.473 176.519 0.148 0.000 1.276 218 W CA -0.694 56.673 57.345 0.037 0.000 1.210 218 W CB 0.584 30.027 29.460 -0.029 0.000 1.143 218 W HN -0.135 nan 8.180 nan 0.000 0.563 219 V N 3.184 123.379 119.914 0.469 0.000 2.555 219 V HA 0.270 4.401 4.120 0.019 0.000 0.286 219 V C 0.447 176.697 176.094 0.259 0.000 1.044 219 V CA -0.355 62.160 62.300 0.359 0.000 1.026 219 V CB 0.414 32.454 31.823 0.361 0.000 0.981 219 V HN 0.606 nan 8.190 nan 0.000 0.480 220 T N 1.600 116.262 114.554 0.181 0.000 2.887 220 T HA 0.620 4.981 4.350 0.019 0.000 0.288 220 T C 1.034 175.777 174.700 0.071 0.000 1.021 220 T CA -0.080 62.087 62.100 0.113 0.000 1.000 220 T CB 1.938 70.859 68.868 0.088 0.000 1.034 220 T HN 0.703 nan 8.240 nan 0.000 0.467 221 A N 1.367 124.214 122.820 0.045 0.000 2.093 221 A HA -0.176 4.155 4.320 0.019 0.000 0.222 221 A C 1.815 179.414 177.584 0.025 0.000 1.162 221 A CA 2.256 54.309 52.037 0.027 0.000 0.655 221 A CB -1.247 17.763 19.000 0.018 0.000 0.805 221 A HN 1.058 nan 8.150 nan 0.000 0.461 222 D N -0.716 119.701 120.400 0.028 0.000 2.310 222 D HA -0.084 4.567 4.640 0.019 0.000 0.212 222 D C 0.878 177.196 176.300 0.030 0.000 0.965 222 D CA 0.685 54.699 54.000 0.022 0.000 0.879 222 D CB -0.225 40.583 40.800 0.014 0.000 0.921 222 D HN 0.653 nan 8.370 nan 0.000 0.510 223 Q N -0.057 119.770 119.800 0.046 0.000 2.260 223 Q HA 0.229 4.580 4.340 0.019 0.000 0.242 223 Q C -0.030 175.997 176.000 0.045 0.000 0.932 223 Q CA -0.748 55.094 55.803 0.065 0.000 0.891 223 Q CB 0.892 29.704 28.738 0.123 0.000 1.222 223 Q HN 0.077 nan 8.270 nan 0.000 0.453 224 Q N 1.911 121.737 119.800 0.044 0.000 2.634 224 Q HA 0.025 4.377 4.340 0.019 0.000 0.222 224 Q C -0.717 175.289 176.000 0.009 0.000 1.004 224 Q CA 0.658 56.476 55.803 0.024 0.000 0.965 224 Q CB -0.366 28.386 28.738 0.023 0.000 1.586 224 Q HN 0.392 nan 8.270 nan 0.000 0.409 225 E N 0.509 120.704 120.200 -0.009 0.000 2.277 225 E HA 0.454 4.815 4.350 0.019 0.000 0.266 225 E C -2.370 174.163 176.600 -0.113 0.000 0.901 225 E CA -2.288 54.069 56.400 -0.072 0.000 0.782 225 E CB 1.265 30.918 29.700 -0.079 0.000 1.228 225 E HN -0.006 nan 8.360 nan 0.000 0.424 226 P HA 0.022 nan 4.420 nan 0.000 0.264 226 P C 0.428 177.599 177.300 -0.214 0.000 1.193 226 P CA 0.240 63.248 63.100 -0.155 0.000 0.763 226 P CB 0.588 32.192 31.700 -0.161 0.000 0.810 227 A N 5.103 127.898 122.820 -0.041 0.000 1.958 227 A HA -0.192 4.140 4.320 0.019 0.000 0.221 227 A C 1.893 179.486 177.584 0.014 0.000 1.178 227 A CA 1.766 53.801 52.037 -0.003 0.000 0.642 227 A CB -1.492 17.543 19.000 0.057 0.000 0.816 227 A HN 0.860 nan 8.150 nan 0.000 0.453 228 W N 0.897 122.202 121.300 0.008 0.000 2.388 228 W HA -0.162 4.508 4.660 0.017 0.000 0.294 228 W C 1.674 178.222 176.519 0.049 0.000 1.212 228 W CA 1.863 59.220 57.345 0.020 0.000 1.271 228 W CB -1.719 27.758 29.460 0.029 0.000 1.126 228 W HN 0.486 nan 8.180 nan 0.000 0.535 229 T N 0.248 114.272 114.554 -0.885 0.000 2.996 229 T HA -0.088 4.273 4.350 0.019 0.000 0.271 229 T C 1.028 175.687 174.700 -0.069 0.000 1.126 229 T CA 0.630 62.258 62.100 -0.786 0.000 1.103 229 T CB -0.922 67.228 68.868 -1.196 0.000 0.870 229 T HN 0.104 nan 8.240 nan 0.000 0.528 230 I N 2.111 122.664 120.570 -0.028 0.000 2.668 230 I HA 0.370 4.551 4.170 0.019 0.000 0.285 230 I C 1.647 177.826 176.117 0.103 0.000 1.168 230 I CA 1.123 62.462 61.300 0.065 0.000 1.424 230 I CB 0.182 38.200 38.000 0.029 0.000 1.377 230 I HN 0.486 nan 8.210 nan 0.000 0.560 231 G N 3.934 112.839 108.800 0.175 0.000 2.194 231 G HA2 -0.174 3.797 3.960 0.019 0.000 0.236 231 G HA3 -0.174 3.797 3.960 0.019 0.000 0.236 231 G C 0.488 175.583 174.900 0.325 0.000 0.987 231 G CA -0.189 45.013 45.100 0.170 0.000 0.635 231 G HN 0.973 nan 8.290 nan 0.000 0.520 232 G N -0.731 108.275 108.800 0.343 0.000 2.510 232 G HA2 0.698 4.669 3.960 0.019 0.000 0.280 232 G HA3 0.698 4.669 3.960 0.019 0.000 0.280 232 G C -0.103 174.866 174.900 0.116 0.000 1.386 232 G CA 0.620 45.865 45.100 0.242 0.000 1.047 232 G HN 1.433 nan 8.290 nan 0.000 0.527 233 S N -2.029 113.354 115.700 -0.528 0.000 2.563 233 S HA 0.425 4.907 4.470 0.019 0.000 0.279 233 S C -1.588 172.676 174.600 -0.560 0.000 1.155 233 S CA -0.689 57.336 58.200 -0.292 0.000 0.928 233 S CB 0.547 63.715 63.200 -0.052 0.000 1.107 233 S HN 0.407 nan 8.310 nan 0.000 0.462 234 Y N 2.971 123.174 120.300 -0.161 0.000 2.526 234 Y HA 0.286 4.846 4.550 0.017 0.000 0.330 234 Y C 0.928 176.847 175.900 0.032 0.000 1.156 234 Y CA 0.577 58.695 58.100 0.029 0.000 1.419 234 Y CB 0.583 39.122 38.460 0.132 0.000 1.250 234 Y HN 0.598 nan 8.280 nan 0.000 0.540 235 Q N 3.022 122.949 119.800 0.212 0.000 2.333 235 Q HA 0.729 5.080 4.340 0.019 0.000 0.268 235 Q C -1.559 174.546 176.000 0.175 0.000 1.007 235 Q CA -0.933 54.896 55.803 0.043 0.000 0.810 235 Q CB 1.306 30.086 28.738 0.069 0.000 1.264 235 Q HN 0.790 nan 8.270 nan 0.000 0.452 236 A N 3.691 126.531 122.820 0.033 0.000 2.318 236 A HA 0.684 5.016 4.320 0.019 0.000 0.324 236 A C -1.160 176.466 177.584 0.071 0.000 1.170 236 A CA -0.505 51.578 52.037 0.078 0.000 0.810 236 A CB 1.509 20.373 19.000 -0.226 0.000 1.198 236 A HN 0.519 nan 8.150 nan 0.000 0.484 237 V N 4.069 124.091 119.914 0.181 0.000 2.531 237 V HA 0.569 4.700 4.120 0.019 0.000 0.301 237 V C -0.563 175.633 176.094 0.170 0.000 1.034 237 V CA -0.689 61.746 62.300 0.225 0.000 0.865 237 V CB 1.770 33.792 31.823 0.331 0.000 0.995 237 V HN 0.927 nan 8.190 nan 0.000 0.424 238 R N 4.439 125.081 120.500 0.235 0.000 2.532 238 R HA 0.537 4.888 4.340 0.019 0.000 0.297 238 R C -1.685 174.661 176.300 0.077 0.000 0.984 238 R CA -0.897 55.264 56.100 0.101 0.000 0.884 238 R CB 2.292 32.629 30.300 0.062 0.000 1.182 238 R HN 0.410 nan 8.270 nan 0.000 0.442 239 L N 4.865 126.050 121.223 -0.064 0.000 2.261 239 L HA 0.462 4.813 4.340 0.019 0.000 0.289 239 L C -0.020 176.831 176.870 -0.032 0.000 1.059 239 L CA 0.092 54.871 54.840 -0.101 0.000 0.816 239 L CB 0.577 42.450 42.059 -0.309 0.000 1.191 239 L HN 0.468 nan 8.230 nan 0.000 0.431 240 I N 3.165 123.763 120.570 0.046 0.000 2.382 240 I HA 0.319 4.500 4.170 0.019 0.000 0.286 240 I C 0.069 176.162 176.117 -0.040 0.000 1.002 240 I CA -0.642 60.676 61.300 0.030 0.000 1.135 240 I CB 1.522 39.564 38.000 0.071 0.000 1.288 240 I HN 0.521 nan 8.210 nan 0.000 0.448 241 Q N 4.342 124.157 119.800 0.025 0.000 2.327 241 Q HA 0.411 4.762 4.340 0.019 0.000 0.254 241 Q C -1.285 174.790 176.000 0.126 0.000 0.952 241 Q CA -0.229 55.580 55.803 0.010 0.000 0.884 241 Q CB 1.224 30.009 28.738 0.078 0.000 1.224 241 Q HN 0.350 nan 8.270 nan 0.000 0.422 242 F N 1.453 121.381 119.950 -0.036 0.000 2.443 242 F HA 0.372 4.910 4.527 0.019 0.000 0.335 242 F C 0.437 176.264 175.800 0.045 0.000 1.104 242 F CA -1.007 56.967 58.000 -0.043 0.000 1.013 242 F CB 1.141 40.060 39.000 -0.135 0.000 1.136 242 F HN 0.314 nan 8.300 nan 0.000 0.470 243 R N 2.533 123.233 120.500 0.333 0.000 2.891 243 R HA 0.213 4.564 4.340 0.019 0.000 0.248 243 R C 0.760 177.307 176.300 0.412 0.000 1.439 243 R CA -0.110 56.201 56.100 0.351 0.000 1.288 243 R CB 0.347 30.898 30.300 0.418 0.000 1.212 243 R HN 0.532 nan 8.270 nan 0.000 0.605 244 V N 2.265 122.367 119.914 0.312 0.000 2.307 244 V HA -0.251 3.880 4.120 0.019 0.000 0.245 244 V C 1.666 177.952 176.094 0.320 0.000 1.045 244 V CA 1.877 64.354 62.300 0.295 0.000 1.024 244 V CB -0.019 31.933 31.823 0.215 0.000 0.651 244 V HN 0.572 nan 8.190 nan 0.000 0.449 245 E N -0.368 119.997 120.200 0.276 0.000 2.058 245 E HA -0.253 4.108 4.350 0.019 0.000 0.194 245 E C 1.907 178.700 176.600 0.320 0.000 0.997 245 E CA 1.758 58.306 56.400 0.247 0.000 0.801 245 E CB -0.416 29.403 29.700 0.198 0.000 0.746 245 E HN 0.579 nan 8.360 nan 0.000 0.450 246 F N 0.369 120.450 119.950 0.219 0.000 2.134 246 F HA -0.164 4.374 4.527 0.019 0.000 0.299 246 F C 1.994 177.991 175.800 0.328 0.000 1.097 246 F CA 1.239 59.392 58.000 0.254 0.000 1.264 246 F CB -0.486 38.676 39.000 0.272 0.000 1.001 246 F HN 0.185 nan 8.300 nan 0.000 0.479 247 W N 1.463 122.828 121.300 0.109 0.000 2.318 247 W HA -0.276 4.395 4.660 0.020 0.000 0.313 247 W C 1.357 177.793 176.519 -0.138 0.000 1.221 247 W CA 2.047 59.290 57.345 -0.169 0.000 1.266 247 W CB -0.431 28.965 29.460 -0.106 0.000 1.150 247 W HN 0.028 nan 8.180 nan 0.000 0.496 248 D N -0.385 120.068 120.400 0.088 0.000 2.347 248 D HA -0.049 4.603 4.640 0.019 0.000 0.215 248 D C 1.836 178.086 176.300 -0.083 0.000 0.976 248 D CA 0.861 54.852 54.000 -0.014 0.000 0.884 248 D CB -0.259 40.600 40.800 0.098 0.000 0.915 248 D HN 0.253 nan 8.370 nan 0.000 0.526 249 R N -0.301 120.156 120.500 -0.071 0.000 2.359 249 R HA 0.138 4.489 4.340 0.019 0.000 0.231 249 R C 0.021 176.210 176.300 -0.185 0.000 0.913 249 R CA 0.177 56.236 56.100 -0.070 0.000 1.075 249 R CB 0.561 30.892 30.300 0.052 0.000 1.087 249 R HN -0.066 nan 8.270 nan 0.000 0.515 250 T N 2.709 117.047 114.554 -0.360 0.000 2.767 250 T HA 0.276 4.637 4.350 0.019 0.000 0.284 250 T C -2.463 171.988 174.700 -0.416 0.000 0.973 250 T CA -1.684 60.145 62.100 -0.452 0.000 0.996 250 T CB 1.859 70.282 68.868 -0.740 0.000 0.927 250 T HN -0.127 nan 8.240 nan 0.000 0.456 251 P HA -0.032 nan 4.420 nan 0.000 0.264 251 P C 0.904 178.056 177.300 -0.247 0.000 1.173 251 P CA -0.243 62.731 63.100 -0.210 0.000 0.761 251 P CB 0.445 32.060 31.700 -0.142 0.000 0.794 252 L N 4.787 125.900 121.223 -0.183 0.000 2.042 252 L HA -0.182 4.169 4.340 0.019 0.000 0.210 252 L C 2.157 178.974 176.870 -0.089 0.000 1.076 252 L CA 1.990 56.742 54.840 -0.147 0.000 0.749 252 L CB -0.943 41.050 42.059 -0.109 0.000 0.893 252 L HN 0.285 nan 8.230 nan 0.000 0.432 253 K N -0.562 119.791 120.400 -0.078 0.000 2.044 253 K HA -0.280 4.051 4.320 0.019 0.000 0.210 253 K C 2.204 178.773 176.600 -0.052 0.000 1.049 253 K CA 2.073 58.333 56.287 -0.045 0.000 0.927 253 K CB -0.203 32.271 32.500 -0.044 0.000 0.713 253 K HN 0.555 nan 8.250 nan 0.000 0.443 254 E N 0.240 120.375 120.200 -0.109 0.000 2.047 254 E HA -0.227 4.134 4.350 0.019 0.000 0.191 254 E C 2.061 178.556 176.600 -0.174 0.000 0.987 254 E CA 1.199 57.520 56.400 -0.132 0.000 0.799 254 E CB 0.108 29.707 29.700 -0.168 0.000 0.752 254 E HN 0.348 nan 8.360 nan 0.000 0.449 255 Q N 0.031 119.658 119.800 -0.289 0.000 2.077 255 Q HA -0.253 4.099 4.340 0.019 0.000 0.206 255 Q C 2.292 178.374 176.000 0.136 0.000 0.989 255 Q CA 1.880 57.524 55.803 -0.265 0.000 0.853 255 Q CB -0.116 28.447 28.738 -0.293 0.000 0.907 255 Q HN 0.432 nan 8.270 nan 0.000 0.418 256 Q N -0.589 119.334 119.800 0.205 0.000 2.123 256 Q HA -0.093 4.258 4.340 0.019 0.000 0.199 256 Q C 2.099 178.184 176.000 0.143 0.000 0.966 256 Q CA 1.492 57.462 55.803 0.278 0.000 0.845 256 Q CB 0.033 28.901 28.738 0.217 0.000 0.907 256 Q HN 0.355 nan 8.270 nan 0.000 0.439 257 T N 1.530 116.120 114.554 0.059 0.000 2.720 257 T HA -0.137 4.224 4.350 0.019 0.000 0.268 257 T C 1.887 176.589 174.700 0.003 0.000 1.037 257 T CA 1.017 63.134 62.100 0.028 0.000 1.144 257 T CB -0.202 68.668 68.868 0.003 0.000 0.864 257 T HN 0.195 nan 8.240 nan 0.000 0.444 258 I N -0.063 120.486 120.570 -0.036 0.000 2.163 258 I HA -0.162 4.019 4.170 0.019 0.000 0.243 258 I C 1.966 177.948 176.117 -0.225 0.000 1.085 258 I CA 1.600 62.822 61.300 -0.130 0.000 1.347 258 I CB -0.312 37.598 38.000 -0.150 0.000 1.044 258 I HN 0.169 nan 8.210 nan 0.000 0.408 259 F N 0.350 120.185 119.950 -0.192 0.000 2.367 259 F HA 0.112 4.650 4.527 0.019 0.000 0.298 259 F C 2.005 177.792 175.800 -0.023 0.000 1.094 259 F CA 1.050 58.923 58.000 -0.212 0.000 1.409 259 F CB -0.366 38.283 39.000 -0.585 0.000 1.064 259 F HN 0.214 nan 8.300 nan 0.000 0.528 260 G N 0.735 109.634 108.800 0.166 0.000 2.148 260 G HA2 -0.295 3.676 3.960 0.019 0.000 0.254 260 G HA3 -0.295 3.676 3.960 0.019 0.000 0.254 260 G C 0.382 175.395 174.900 0.187 0.000 0.981 260 G CA -0.002 45.191 45.100 0.155 0.000 0.670 260 G HN 0.370 nan 8.290 nan 0.000 0.528 261 R N -0.176 120.475 120.500 0.251 0.000 2.854 261 R HA 0.436 4.787 4.340 0.019 0.000 0.271 261 R C -0.928 175.532 176.300 0.267 0.000 0.994 261 R CA -0.926 55.317 56.100 0.238 0.000 0.945 261 R CB 1.285 31.736 30.300 0.252 0.000 1.194 261 R HN 0.212 nan 8.270 nan 0.000 0.476 262 D N 1.507 121.986 120.400 0.131 0.000 2.389 262 D HA -0.023 4.628 4.640 0.019 0.000 0.247 262 D C 0.328 176.595 176.300 -0.055 0.000 1.128 262 D CA 0.328 54.355 54.000 0.045 0.000 0.884 262 D CB 1.295 42.086 40.800 -0.014 0.000 1.194 262 D HN 0.425 nan 8.370 nan 0.000 0.441 263 K N 2.555 122.812 120.400 -0.238 0.000 2.167 263 K HA -0.115 4.216 4.320 0.019 0.000 0.203 263 K C 1.854 178.166 176.600 -0.479 0.000 1.052 263 K CA 0.854 56.692 56.287 -0.749 0.000 0.956 263 K CB 0.268 32.198 32.500 -0.950 0.000 0.735 263 K HN 0.489 nan 8.250 nan 0.000 0.451 264 Q N -0.650 118.983 119.800 -0.277 0.000 2.062 264 Q HA -0.083 4.268 4.340 0.019 0.000 0.196 264 Q C 1.884 177.790 176.000 -0.156 0.000 0.967 264 Q CA 1.951 57.632 55.803 -0.203 0.000 0.832 264 Q CB 0.268 28.918 28.738 -0.147 0.000 0.899 264 Q HN 0.443 nan 8.270 nan 0.000 0.442 265 T N -4.406 110.074 114.554 -0.123 0.000 3.051 265 T HA 0.229 4.590 4.350 0.019 0.000 0.255 265 T C 1.469 176.125 174.700 -0.073 0.000 1.085 265 T CA 0.558 62.608 62.100 -0.083 0.000 1.109 265 T CB 0.502 69.330 68.868 -0.067 0.000 0.921 265 T HN 0.423 nan 8.240 nan 0.000 0.488 266 G N 1.661 110.414 108.800 -0.079 0.000 2.168 266 G HA2 -0.098 3.873 3.960 0.019 0.000 0.263 266 G HA3 -0.098 3.873 3.960 0.019 0.000 0.263 266 G C 0.314 175.202 174.900 -0.020 0.000 0.977 266 G CA 0.073 45.146 45.100 -0.045 0.000 0.659 266 G HN 1.217 nan 8.290 nan 0.000 0.533 267 A N 0.578 123.390 122.820 -0.012 0.000 2.388 267 A HA 0.689 5.020 4.320 0.019 0.000 0.257 267 A C -1.508 176.101 177.584 0.040 0.000 1.095 267 A CA -0.937 51.105 52.037 0.008 0.000 0.791 267 A CB 0.425 19.424 19.000 -0.003 0.000 1.029 267 A HN 0.165 nan 8.150 nan 0.000 0.489 268 P HA 0.098 nan 4.420 nan 0.000 0.266 268 P C -0.403 176.936 177.300 0.064 0.000 1.195 268 P CA 0.203 63.349 63.100 0.076 0.000 0.768 268 P CB 0.250 31.986 31.700 0.059 0.000 0.838 269 L N 2.282 123.554 121.223 0.082 0.000 2.514 269 L HA 0.101 4.452 4.340 0.019 0.000 0.280 269 L C 1.820 178.716 176.870 0.045 0.000 1.223 269 L CA 1.047 55.925 54.840 0.063 0.000 0.864 269 L CB -0.791 41.312 42.059 0.074 0.000 1.118 269 L HN 0.804 nan 8.230 nan 0.000 0.494 270 G N 2.511 111.327 108.800 0.026 0.000 2.184 270 G HA2 -0.280 3.692 3.960 0.019 0.000 0.264 270 G HA3 -0.280 3.692 3.960 0.019 0.000 0.264 270 G C 0.056 174.963 174.900 0.011 0.000 0.975 270 G CA 0.327 45.437 45.100 0.017 0.000 0.642 270 G HN 0.477 nan 8.290 nan 0.000 0.536 271 M N -0.952 118.655 119.600 0.011 0.000 2.761 271 M HA 0.513 5.004 4.480 0.019 0.000 0.305 271 M C 0.981 177.274 176.300 -0.010 0.000 1.235 271 M CA -1.036 54.271 55.300 0.013 0.000 0.850 271 M CB 1.568 34.183 32.600 0.025 0.000 1.744 271 M HN -0.089 nan 8.290 nan 0.000 0.480 272 Q N -0.019 119.772 119.800 -0.016 0.000 2.200 272 Q HA 0.144 4.495 4.340 0.019 0.000 0.197 272 Q C -0.068 175.759 176.000 -0.288 0.000 0.953 272 Q CA 1.354 57.048 55.803 -0.181 0.000 0.851 272 Q CB 0.178 28.751 28.738 -0.275 0.000 0.938 272 Q HN 0.637 nan 8.270 nan 0.000 0.488 273 H N 0.014 119.096 119.070 0.019 0.000 2.479 273 H HA 0.155 4.722 4.556 0.018 0.000 0.335 273 H C 0.811 176.159 175.328 0.033 0.000 1.142 273 H CA -0.310 55.759 56.048 0.036 0.000 1.234 273 H CB 1.459 31.254 29.762 0.055 0.000 1.503 273 H HN 0.093 nan 8.280 nan 0.000 0.510 274 E N 1.212 121.492 120.200 0.133 0.000 2.136 274 E HA -0.302 4.060 4.350 0.019 0.000 0.202 274 E C 0.267 176.798 176.600 -0.115 0.000 1.019 274 E CA 1.723 58.111 56.400 -0.019 0.000 0.819 274 E CB 0.050 29.704 29.700 -0.076 0.000 0.739 274 E HN 0.718 nan 8.360 nan 0.000 0.458 275 H N 0.113 119.228 119.070 0.076 0.000 2.524 275 H HA 0.164 4.731 4.556 0.019 0.000 0.280 275 H C -0.689 174.663 175.328 0.041 0.000 1.018 275 H CA -0.043 56.034 56.048 0.050 0.000 1.165 275 H CB 0.148 29.929 29.762 0.031 0.000 1.411 275 H HN 0.026 nan 8.280 nan 0.000 0.569 276 D N 1.171 121.648 120.400 0.128 0.000 2.434 276 D HA 0.007 4.658 4.640 0.019 0.000 0.252 276 D C -0.063 176.256 176.300 0.032 0.000 1.185 276 D CA 0.146 54.195 54.000 0.082 0.000 0.886 276 D CB 1.159 42.015 40.800 0.093 0.000 1.148 276 D HN 0.005 nan 8.370 nan 0.000 0.483 277 V N 5.973 125.891 119.914 0.006 0.000 2.406 277 V HA 0.243 4.374 4.120 0.019 0.000 0.272 277 V C -1.625 174.398 176.094 -0.118 0.000 1.043 277 V CA -1.252 61.023 62.300 -0.043 0.000 0.915 277 V CB 1.020 32.826 31.823 -0.028 0.000 0.988 277 V HN 0.479 nan 8.190 nan 0.000 0.466 278 P HA 0.277 nan 4.420 nan 0.000 0.278 278 P C -1.064 175.957 177.300 -0.466 0.000 1.258 278 P CA -0.442 62.451 63.100 -0.344 0.000 0.811 278 P CB 0.808 32.239 31.700 -0.449 0.000 1.063 279 D N 0.910 121.115 120.400 -0.325 0.000 2.427 279 D HA 0.059 4.710 4.640 0.019 0.000 0.226 279 D C -0.153 176.048 176.300 -0.166 0.000 1.076 279 D CA -0.547 53.316 54.000 -0.228 0.000 0.849 279 D CB 0.458 41.201 40.800 -0.094 0.000 1.052 279 D HN 0.175 nan 8.370 nan 0.000 0.515 280 Y N 2.233 122.537 120.300 0.006 0.000 2.509 280 Y HA 0.043 4.605 4.550 0.019 0.000 0.293 280 Y C 2.639 178.540 175.900 0.002 0.000 1.133 280 Y CA 0.656 58.758 58.100 0.003 0.000 1.283 280 Y CB -0.563 37.897 38.460 -0.001 0.000 1.001 280 Y HN 0.649 nan 8.280 nan 0.000 0.555 281 A N -0.358 122.534 122.820 0.121 0.000 1.927 281 A HA -0.241 4.090 4.320 0.019 0.000 0.220 281 A C 2.389 180.005 177.584 0.054 0.000 1.185 281 A CA 2.286 54.365 52.037 0.070 0.000 0.639 281 A CB -1.021 18.003 19.000 0.040 0.000 0.820 281 A HN 0.369 nan 8.150 nan 0.000 0.451 282 S N -0.956 114.770 115.700 0.044 0.000 2.555 282 S HA -0.017 4.464 4.470 0.019 0.000 0.230 282 S C 0.521 175.148 174.600 0.044 0.000 0.978 282 S CA 1.054 59.274 58.200 0.033 0.000 0.934 282 S CB -0.166 63.044 63.200 0.018 0.000 0.766 282 S HN 0.643 nan 8.310 nan 0.000 0.533 283 D N 0.496 120.938 120.400 0.070 0.000 2.861 283 D HA 0.231 4.882 4.640 0.019 0.000 0.357 283 D C -1.756 174.582 176.300 0.063 0.000 1.250 283 D CA -1.815 52.228 54.000 0.072 0.000 0.802 283 D CB 0.672 41.534 40.800 0.103 0.000 1.141 283 D HN 0.021 nan 8.370 nan 0.000 0.489 284 P HA -0.112 nan 4.420 nan 0.000 0.220 284 P C 0.562 177.870 177.300 0.013 0.000 1.148 284 P CA 0.939 64.056 63.100 0.028 0.000 0.803 284 P CB 0.431 32.144 31.700 0.021 0.000 0.782 285 E N -0.925 119.283 120.200 0.013 0.000 2.463 285 E HA 0.272 4.633 4.350 0.019 0.000 0.193 285 E C 0.695 177.297 176.600 0.002 0.000 1.041 285 E CA -0.009 56.393 56.400 0.003 0.000 0.879 285 E CB -0.335 29.368 29.700 0.004 0.000 0.997 285 E HN 0.141 nan 8.360 nan 0.000 0.478 286 G N 2.671 111.478 108.800 0.012 0.000 2.372 286 G HA2 -0.305 3.666 3.960 0.019 0.000 0.297 286 G HA3 -0.305 3.666 3.960 0.019 0.000 0.297 286 G C 0.780 175.690 174.900 0.018 0.000 1.005 286 G CA 0.297 45.406 45.100 0.015 0.000 1.173 286 G HN 0.087 nan 8.290 nan 0.000 0.511 287 K N -0.775 119.640 120.400 0.025 0.000 2.243 287 K HA 0.149 4.480 4.320 0.019 0.000 0.201 287 K C 2.365 178.982 176.600 0.028 0.000 1.051 287 K CA 1.157 57.456 56.287 0.021 0.000 0.970 287 K CB 0.115 32.626 32.500 0.018 0.000 0.755 287 K HN 0.467 nan 8.250 nan 0.000 0.465 288 V N 0.986 120.925 119.914 0.042 0.000 2.484 288 V HA 0.099 4.230 4.120 0.019 0.000 0.236 288 V C 1.135 177.269 176.094 0.066 0.000 1.062 288 V CA 0.577 62.907 62.300 0.050 0.000 1.081 288 V CB 0.245 32.100 31.823 0.053 0.000 0.751 288 V HN 0.061 nan 8.190 nan 0.000 0.484 289 I N 1.248 121.874 120.570 0.093 0.000 2.328 289 I HA 0.512 4.693 4.170 0.019 0.000 0.287 289 I C 0.338 176.485 176.117 0.049 0.000 1.012 289 I CA -0.547 60.816 61.300 0.105 0.000 1.195 289 I CB 1.204 39.331 38.000 0.210 0.000 1.350 289 I HN 0.195 nan 8.210 nan 0.000 0.464 290 A N 6.533 129.364 122.820 0.019 0.000 2.555 290 A HA 0.168 4.499 4.320 0.019 0.000 0.233 290 A C 1.213 178.759 177.584 -0.063 0.000 1.060 290 A CA 0.088 52.115 52.037 -0.016 0.000 0.759 290 A CB 0.307 19.297 19.000 -0.016 0.000 0.995 290 A HN 0.880 nan 8.150 nan 0.000 0.506 291 L N 0.515 121.694 121.223 -0.073 0.000 2.156 291 L HA -0.115 4.236 4.340 0.019 0.000 0.208 291 L C 1.707 178.513 176.870 -0.106 0.000 1.095 291 L CA 1.091 55.864 54.840 -0.112 0.000 0.770 291 L CB -0.556 41.452 42.059 -0.085 0.000 0.914 291 L HN 0.731 nan 8.230 nan 0.000 0.439 292 D N 0.510 120.866 120.400 -0.073 0.000 2.158 292 D HA -0.123 4.528 4.640 0.019 0.000 0.197 292 D C 1.436 177.691 176.300 -0.074 0.000 0.995 292 D CA 0.993 54.954 54.000 -0.065 0.000 0.846 292 D CB -0.048 40.726 40.800 -0.043 0.000 0.941 292 D HN 0.352 nan 8.370 nan 0.000 0.456 293 S N -1.212 114.446 115.700 -0.071 0.000 2.580 293 S HA -0.028 4.454 4.470 0.019 0.000 0.266 293 S C 1.214 175.783 174.600 -0.052 0.000 1.354 293 S CA -0.234 57.937 58.200 -0.049 0.000 1.008 293 S CB 1.166 64.362 63.200 -0.006 0.000 0.898 293 S HN 0.255 nan 8.310 nan 0.000 0.555 294 H N 1.292 120.271 119.070 -0.153 0.000 2.326 294 H HA 0.032 4.598 4.556 0.018 0.000 0.301 294 H C 1.647 176.939 175.328 -0.061 0.000 1.081 294 H CA 2.240 58.197 56.048 -0.152 0.000 1.334 294 H CB -0.175 29.445 29.762 -0.236 0.000 1.385 294 H HN 0.549 nan 8.280 nan 0.000 0.504 295 I N 0.523 121.118 120.570 0.041 0.000 2.226 295 I HA -0.194 3.987 4.170 0.019 0.000 0.245 295 I C 2.591 178.696 176.117 -0.020 0.000 1.100 295 I CA 1.283 62.605 61.300 0.038 0.000 1.374 295 I CB -1.063 37.035 38.000 0.164 0.000 1.057 295 I HN 0.298 nan 8.210 nan 0.000 0.413 296 R N 0.846 121.285 120.500 -0.102 0.000 2.062 296 R HA -0.083 4.268 4.340 0.019 0.000 0.231 296 R C 2.444 178.545 176.300 -0.332 0.000 1.136 296 R CA 1.134 57.005 56.100 -0.382 0.000 0.948 296 R CB -0.237 29.766 30.300 -0.494 0.000 0.845 296 R HN 0.225 nan 8.270 nan 0.000 0.430 297 L N 0.377 121.453 121.223 -0.244 0.000 2.079 297 L HA -0.136 4.215 4.340 0.019 0.000 0.210 297 L C 2.524 179.276 176.870 -0.197 0.000 1.081 297 L CA 1.196 55.912 54.840 -0.207 0.000 0.752 297 L CB -0.543 41.407 42.059 -0.181 0.000 0.896 297 L HN 0.369 nan 8.230 nan 0.000 0.433 298 A N 0.529 123.213 122.820 -0.227 0.000 2.131 298 A HA -0.142 4.189 4.320 0.019 0.000 0.220 298 A C 0.588 178.106 177.584 -0.110 0.000 1.158 298 A CA 1.332 53.245 52.037 -0.208 0.000 0.665 298 A CB -0.675 18.163 19.000 -0.270 0.000 0.795 298 A HN 0.763 nan 8.150 nan 0.000 0.460 299 N N -2.705 115.949 118.700 -0.077 0.000 2.839 299 N HA 0.185 4.937 4.740 0.019 0.000 0.258 299 N C -3.132 172.383 175.510 0.010 0.000 1.150 299 N CA -1.210 51.833 53.050 -0.011 0.000 0.957 299 N CB 0.935 39.450 38.487 0.047 0.000 1.560 299 N HN -0.234 nan 8.380 nan 0.000 0.588 300 P HA -0.078 nan 4.420 nan 0.000 0.225 300 P C -0.172 177.190 177.300 0.102 0.000 1.148 300 P CA 0.633 63.734 63.100 0.001 0.000 0.779 300 P CB 0.129 31.817 31.700 -0.021 0.000 0.780 301 R N -2.016 118.544 120.500 0.099 0.000 3.531 301 R HA -0.126 4.225 4.340 0.019 0.000 0.280 301 R C 0.639 176.976 176.300 0.061 0.000 1.130 301 R CA 1.006 57.163 56.100 0.095 0.000 0.757 301 R CB -3.176 27.204 30.300 0.134 0.000 1.218 301 R HN 0.359 nan 8.270 nan 0.000 0.454 302 T N -3.469 111.110 114.554 0.041 0.000 3.118 302 T HA 0.318 4.679 4.350 0.019 0.000 0.260 302 T C 1.539 176.252 174.700 0.022 0.000 1.139 302 T CA 0.834 62.951 62.100 0.028 0.000 1.085 302 T CB 0.471 69.348 68.868 0.016 0.000 0.934 302 T HN 0.839 nan 8.240 nan 0.000 0.518 303 A N 1.256 124.091 122.820 0.024 0.000 2.097 303 A HA -0.336 3.996 4.320 0.019 0.000 0.229 303 A C 1.541 179.136 177.584 0.018 0.000 0.571 303 A CA 1.616 53.665 52.037 0.020 0.000 1.156 303 A CB -2.119 16.891 19.000 0.017 0.000 1.413 303 A HN 0.578 nan 8.150 nan 0.000 0.705 304 E N -0.390 119.819 120.200 0.015 0.000 2.110 304 E HA 0.009 4.370 4.350 0.019 0.000 0.193 304 E C 1.523 178.132 176.600 0.015 0.000 0.988 304 E CA 1.288 57.697 56.400 0.014 0.000 0.804 304 E CB -0.087 29.618 29.700 0.009 0.000 0.745 304 E HN 0.545 nan 8.360 nan 0.000 0.458 305 S N -0.108 115.599 115.700 0.012 0.000 2.651 305 S HA 0.038 4.519 4.470 0.019 0.000 0.246 305 S C 0.990 175.599 174.600 0.014 0.000 1.039 305 S CA -0.268 57.938 58.200 0.010 0.000 1.013 305 S CB 0.208 63.406 63.200 -0.004 0.000 0.861 305 S HN 0.176 nan 8.310 nan 0.000 0.485 306 E N 1.595 121.808 120.200 0.022 0.000 2.274 306 E HA -0.045 4.316 4.350 0.019 0.000 0.194 306 E C 1.646 178.267 176.600 0.035 0.000 0.996 306 E CA 1.466 57.883 56.400 0.028 0.000 0.840 306 E CB -0.349 29.368 29.700 0.028 0.000 0.772 306 E HN 0.452 nan 8.360 nan 0.000 0.491 307 S N -0.409 115.314 115.700 0.038 0.000 2.595 307 S HA -0.097 4.384 4.470 0.019 0.000 0.235 307 S C 1.451 176.098 174.600 0.077 0.000 0.974 307 S CA 0.646 58.881 58.200 0.059 0.000 0.942 307 S CB -0.699 62.534 63.200 0.055 0.000 0.766 307 S HN 0.266 nan 8.310 nan 0.000 0.536 308 S N 0.240 115.966 115.700 0.043 0.000 2.573 308 S HA 0.425 4.906 4.470 0.019 0.000 0.244 308 S C 0.091 174.704 174.600 0.022 0.000 0.984 308 S CA -0.800 57.412 58.200 0.020 0.000 1.001 308 S CB -0.540 62.655 63.200 -0.008 0.000 0.788 308 S HN 0.304 nan 8.310 nan 0.000 0.456 309 L N 2.535 123.786 121.223 0.047 0.000 2.476 309 L HA 0.543 4.894 4.340 0.019 0.000 0.264 309 L C 0.196 177.094 176.870 0.046 0.000 1.224 309 L CA 0.547 55.414 54.840 0.046 0.000 0.821 309 L CB 0.797 42.886 42.059 0.050 0.000 1.101 309 L HN 0.652 nan 8.230 nan 0.000 0.488 310 M N 1.636 121.267 119.600 0.051 0.000 2.470 310 M HA 0.469 4.960 4.480 0.019 0.000 0.285 310 M C -1.538 174.790 176.300 0.046 0.000 1.213 310 M CA -0.939 54.394 55.300 0.055 0.000 0.901 310 M CB 1.696 34.352 32.600 0.093 0.000 1.718 310 M HN 0.225 nan 8.290 nan 0.000 0.469 311 L N 2.659 123.899 121.223 0.028 0.000 2.319 311 L HA 0.537 4.889 4.340 0.019 0.000 0.280 311 L C -0.625 176.255 176.870 0.017 0.000 1.099 311 L CA 0.425 55.277 54.840 0.020 0.000 0.828 311 L CB 0.661 42.714 42.059 -0.010 0.000 1.150 311 L HN 0.745 nan 8.230 nan 0.000 0.442 312 R N 4.503 124.997 120.500 -0.009 0.000 2.460 312 R HA 0.510 4.861 4.340 0.019 0.000 0.303 312 R C -0.294 175.958 176.300 -0.081 0.000 0.968 312 R CA -0.593 55.441 56.100 -0.110 0.000 0.889 312 R CB 1.296 31.558 30.300 -0.064 0.000 1.123 312 R HN 0.536 nan 8.270 nan 0.000 0.455 313 R N 1.548 121.968 120.500 -0.133 0.000 2.701 313 R HA 0.217 4.569 4.340 0.019 0.000 0.281 313 R C -0.511 175.774 176.300 -0.024 0.000 1.367 313 R CA -0.206 55.879 56.100 -0.025 0.000 1.510 313 R CB 0.938 31.324 30.300 0.143 0.000 1.306 313 R HN 0.843 nan 8.270 nan 0.000 0.682 314 G N 0.079 108.816 108.800 -0.104 0.000 2.528 314 G HA2 0.317 4.288 3.960 0.019 0.000 0.289 314 G HA3 0.317 4.288 3.960 0.019 0.000 0.289 314 G C -1.252 173.599 174.900 -0.082 0.000 1.192 314 G CA -0.059 45.034 45.100 -0.012 0.000 0.921 314 G HN 0.225 nan 8.290 nan 0.000 0.512 315 Y N -0.943 119.338 120.300 -0.031 0.000 2.492 315 Y HA 0.411 4.972 4.550 0.019 0.000 0.346 315 Y C 0.607 176.406 175.900 -0.168 0.000 0.997 315 Y CA -0.574 57.473 58.100 -0.089 0.000 1.025 315 Y CB 2.337 40.772 38.460 -0.043 0.000 1.263 315 Y HN 0.528 nan 8.280 nan 0.000 0.454 316 S N 2.304 117.833 115.700 -0.285 0.000 2.579 316 S HA 0.263 4.744 4.470 0.019 0.000 0.275 316 S C -1.160 173.219 174.600 -0.369 0.000 1.345 316 S CA -0.128 57.760 58.200 -0.521 0.000 1.031 316 S CB 0.051 62.637 63.200 -1.023 0.000 0.892 316 S HN 0.508 nan 8.310 nan 0.000 0.529 317 Y N -0.453 119.715 120.300 -0.220 0.000 2.553 317 Y HA 0.775 5.337 4.550 0.020 0.000 0.347 317 Y C -0.652 175.315 175.900 0.111 0.000 1.019 317 Y CA -1.120 56.992 58.100 0.021 0.000 1.032 317 Y CB 1.306 39.765 38.460 -0.002 0.000 1.284 317 Y HN 0.445 nan 8.280 nan 0.000 0.466 318 S N 3.987 119.926 115.700 0.399 0.000 2.677 318 S HA 0.688 5.169 4.470 0.019 0.000 0.283 318 S C -1.225 173.554 174.600 0.298 0.000 1.159 318 S CA -0.511 57.837 58.200 0.247 0.000 1.001 318 S CB 0.670 64.008 63.200 0.230 0.000 1.032 318 S HN 0.894 nan 8.310 nan 0.000 0.487 319 L N 3.425 124.811 121.223 0.273 0.000 2.806 319 L HA 0.714 5.065 4.340 0.019 0.000 0.203 319 L C 1.570 178.513 176.870 0.121 0.000 1.435 319 L CA 0.126 55.082 54.840 0.193 0.000 2.687 319 L CB -0.353 41.819 42.059 0.190 0.000 2.525 319 L HN 0.733 nan 8.230 nan 0.000 0.963 320 G N -0.910 107.952 108.800 0.104 0.000 3.267 320 G HA2 0.469 4.440 3.960 0.019 0.000 0.200 320 G HA3 0.469 4.440 3.960 0.019 0.000 0.200 320 G C -1.065 173.879 174.900 0.072 0.000 1.603 320 G CA -0.053 45.091 45.100 0.074 0.000 0.753 320 G HN 0.034 nan 8.290 nan 0.000 0.755 321 V N 0.727 120.677 119.914 0.059 0.000 2.881 321 V HA 0.596 4.727 4.120 0.019 0.000 0.316 321 V C 0.726 176.850 176.094 0.051 0.000 1.070 321 V CA -0.188 62.144 62.300 0.054 0.000 0.976 321 V CB 1.835 33.683 31.823 0.042 0.000 1.038 321 V HN 0.970 nan 8.190 nan 0.000 0.446 322 T N -0.073 114.510 114.554 0.049 0.000 2.862 322 T HA 0.226 4.588 4.350 0.019 0.000 0.276 322 T C 0.932 175.648 174.700 0.027 0.000 0.974 322 T CA -0.119 62.005 62.100 0.040 0.000 0.966 322 T CB 0.391 69.284 68.868 0.043 0.000 1.072 322 T HN 0.575 nan 8.240 nan 0.000 0.538 323 N N 0.376 119.086 118.700 0.018 0.000 2.205 323 N HA -0.115 4.636 4.740 0.019 0.000 0.186 323 N C 1.662 177.178 175.510 0.010 0.000 1.015 323 N CA 1.396 54.453 53.050 0.011 0.000 0.862 323 N CB -0.152 38.338 38.487 0.005 0.000 0.986 323 N HN 0.730 nan 8.380 nan 0.000 0.429 324 S N -1.346 114.361 115.700 0.011 0.000 2.593 324 S HA 0.333 4.815 4.470 0.019 0.000 0.217 324 S C 1.429 176.037 174.600 0.013 0.000 0.966 324 S CA 0.146 58.350 58.200 0.007 0.000 0.914 324 S CB 0.543 63.743 63.200 -0.000 0.000 0.776 324 S HN 0.464 nan 8.310 nan 0.000 0.523 325 G N 0.050 108.863 108.800 0.021 0.000 2.176 325 G HA2 -0.224 3.747 3.960 0.019 0.000 0.232 325 G HA3 -0.224 3.747 3.960 0.019 0.000 0.232 325 G C -0.069 174.853 174.900 0.037 0.000 0.986 325 G CA -0.174 44.942 45.100 0.026 0.000 0.643 325 G HN 0.508 nan 8.290 nan 0.000 0.522 326 Q N -0.128 119.698 119.800 0.043 0.000 2.256 326 Q HA 0.723 5.074 4.340 0.019 0.000 0.232 326 Q C 1.043 177.084 176.000 0.067 0.000 0.965 326 Q CA -0.522 55.317 55.803 0.060 0.000 0.908 326 Q CB 0.646 29.426 28.738 0.069 0.000 1.209 326 Q HN 0.380 nan 8.270 nan 0.000 0.489 327 L N 1.603 122.873 121.223 0.079 0.000 2.513 327 L HA 0.005 4.356 4.340 0.019 0.000 0.272 327 L C 0.078 176.994 176.870 0.076 0.000 1.187 327 L CA 0.068 54.954 54.840 0.077 0.000 0.895 327 L CB 0.178 42.286 42.059 0.083 0.000 1.147 327 L HN 0.548 nan 8.230 nan 0.000 0.483 328 D N 6.787 127.236 120.400 0.081 0.000 2.441 328 D HA 0.426 5.077 4.640 0.019 0.000 0.221 328 D C -0.533 175.810 176.300 0.072 0.000 1.156 328 D CA -0.154 53.910 54.000 0.108 0.000 0.896 328 D CB 0.339 41.224 40.800 0.141 0.000 1.028 328 D HN 0.399 nan 8.370 nan 0.000 0.509 329 M N 1.446 120.975 119.600 -0.118 0.000 2.534 329 M HA 0.771 5.263 4.480 0.019 0.000 0.280 329 M C -0.439 175.329 176.300 -0.887 0.000 1.217 329 M CA -0.861 54.104 55.300 -0.558 0.000 0.893 329 M CB 2.133 34.581 32.600 -0.253 0.000 1.730 329 M HN 0.240 nan 8.290 nan 0.000 0.483 330 G N 1.059 108.909 108.800 -1.583 0.000 2.609 330 G HA2 0.422 4.393 3.960 0.019 0.000 0.082 330 G HA3 0.422 4.393 3.960 0.019 0.000 0.082 330 G C -2.524 171.604 174.900 -1.287 0.000 1.075 330 G CA -0.443 43.562 45.100 -1.824 0.000 1.172 330 G HN 0.829 nan 8.290 nan 0.000 0.532 331 L N 1.206 121.912 121.223 -0.861 0.000 2.356 331 L HA 0.729 5.080 4.340 0.019 0.000 0.277 331 L C -0.686 176.264 176.870 0.132 0.000 0.996 331 L CA -0.642 54.075 54.840 -0.205 0.000 0.822 331 L CB 1.584 43.643 42.059 0.000 0.000 1.256 331 L HN 0.416 nan 8.230 nan 0.000 0.413 332 L N 6.034 127.383 121.223 0.211 0.000 2.356 332 L HA 0.245 4.596 4.340 0.019 0.000 0.282 332 L C -0.469 176.533 176.870 0.220 0.000 1.132 332 L CA -0.154 54.804 54.840 0.197 0.000 0.923 332 L CB -0.195 41.964 42.059 0.167 0.000 1.278 332 L HN 0.543 nan 8.230 nan 0.000 0.436 333 F N 4.711 124.713 119.950 0.086 0.000 2.427 333 F HA 0.464 5.001 4.527 0.018 0.000 0.352 333 F C -0.254 175.584 175.800 0.064 0.000 1.100 333 F CA -0.270 57.785 58.000 0.092 0.000 1.191 333 F CB 0.881 39.946 39.000 0.108 0.000 1.128 333 F HN 0.004 nan 8.300 nan 0.000 0.533 334 V N 6.232 125.802 119.914 -0.573 0.000 2.569 334 V HA 0.378 4.509 4.120 0.019 0.000 0.301 334 V C -0.731 174.904 176.094 -0.765 0.000 1.044 334 V CA -0.795 61.208 62.300 -0.494 0.000 0.874 334 V CB 1.269 32.962 31.823 -0.217 0.000 1.002 334 V HN 1.117 nan 8.190 nan 0.000 0.424 335 C N 3.173 122.079 119.300 -0.657 0.000 2.802 335 C HA 0.898 5.369 4.460 0.019 0.000 0.307 335 C C -1.193 173.546 174.990 -0.418 0.000 1.222 335 C CA -0.976 57.785 59.018 -0.429 0.000 1.580 335 C CB 1.152 28.796 27.740 -0.160 0.000 2.119 335 C HN 0.725 nan 8.230 nan 0.000 0.479 336 Y N 1.152 121.415 120.300 -0.063 0.000 2.393 336 Y HA 0.680 5.242 4.550 0.020 0.000 0.341 336 Y C 0.301 176.159 175.900 -0.070 0.000 0.988 336 Y CA -0.121 57.934 58.100 -0.075 0.000 1.078 336 Y CB 1.647 40.004 38.460 -0.171 0.000 1.203 336 Y HN 0.755 nan 8.280 nan 0.000 0.453 337 Q N 0.790 120.660 119.800 0.116 0.000 2.456 337 Q HA 0.225 4.576 4.340 0.019 0.000 0.283 337 Q C 0.571 176.644 176.000 0.120 0.000 1.084 337 Q CA -0.850 54.982 55.803 0.049 0.000 0.801 337 Q CB 1.418 30.142 28.738 -0.023 0.000 1.434 337 Q HN 0.824 nan 8.270 nan 0.000 0.419 338 H N -0.662 118.481 119.070 0.123 0.000 2.470 338 H HA 0.087 4.655 4.556 0.020 0.000 0.289 338 H C -0.573 174.930 175.328 0.291 0.000 1.033 338 H CA 0.964 57.139 56.048 0.212 0.000 1.331 338 H CB 0.864 30.710 29.762 0.140 0.000 1.414 338 H HN 0.478 nan 8.280 nan 0.000 0.545 339 D N 0.498 120.587 120.400 -0.518 0.000 2.736 339 D HA 0.057 4.708 4.640 0.019 0.000 0.243 339 D C 0.721 176.671 176.300 -0.584 0.000 1.304 339 D CA -0.524 53.153 54.000 -0.538 0.000 0.934 339 D CB 2.130 42.679 40.800 -0.417 0.000 1.382 339 D HN 0.148 nan 8.370 nan 0.000 0.571 340 L N 4.532 125.196 121.223 -0.931 0.000 2.042 340 L HA -0.096 4.255 4.340 0.019 0.000 0.210 340 L C 1.924 178.604 176.870 -0.316 0.000 1.076 340 L CA 2.145 56.665 54.840 -0.534 0.000 0.749 340 L CB -0.298 41.418 42.059 -0.571 0.000 0.893 340 L HN 0.595 nan 8.230 nan 0.000 0.432 341 E N -0.899 119.110 120.200 -0.317 0.000 2.112 341 E HA -0.197 4.164 4.350 0.019 0.000 0.190 341 E C 2.130 178.646 176.600 -0.139 0.000 0.979 341 E CA 0.822 57.117 56.400 -0.175 0.000 0.814 341 E CB -0.007 29.609 29.700 -0.139 0.000 0.762 341 E HN 0.450 nan 8.360 nan 0.000 0.460 342 K N -0.312 119.982 120.400 -0.176 0.000 2.283 342 K HA -0.030 4.302 4.320 0.019 0.000 0.202 342 K C 1.365 177.889 176.600 -0.126 0.000 1.048 342 K CA 0.814 57.020 56.287 -0.135 0.000 0.948 342 K CB 0.182 32.597 32.500 -0.143 0.000 0.742 342 K HN 0.157 nan 8.250 nan 0.000 0.458 343 G N 0.395 109.107 108.800 -0.146 0.000 3.226 343 G HA2 -0.106 3.865 3.960 0.019 0.000 0.190 343 G HA3 -0.106 3.865 3.960 0.019 0.000 0.190 343 G C 0.810 175.712 174.900 0.004 0.000 1.988 343 G CA -0.158 44.905 45.100 -0.062 0.000 0.859 343 G HN 0.154 nan 8.290 nan 0.000 0.631 344 F N 1.105 121.016 119.950 -0.064 0.000 2.087 344 F HA -0.150 4.387 4.527 0.017 0.000 0.299 344 F C 2.542 178.312 175.800 -0.051 0.000 1.100 344 F CA 1.775 59.759 58.000 -0.027 0.000 1.226 344 F CB -0.209 38.811 39.000 0.032 0.000 0.983 344 F HN 0.039 nan 8.300 nan 0.000 0.479 345 L N -0.734 120.518 121.223 0.049 0.000 2.083 345 L HA -0.242 4.109 4.340 0.019 0.000 0.209 345 L C 2.348 179.175 176.870 -0.071 0.000 1.083 345 L CA 1.826 56.692 54.840 0.043 0.000 0.752 345 L CB -1.267 40.829 42.059 0.061 0.000 0.899 345 L HN 0.209 nan 8.230 nan 0.000 0.433 346 T N -0.400 114.095 114.554 -0.098 0.000 2.737 346 T HA -0.130 4.231 4.350 0.019 0.000 0.265 346 T C 2.019 176.624 174.700 -0.158 0.000 1.038 346 T CA 1.340 63.381 62.100 -0.098 0.000 1.144 346 T CB -0.143 68.679 68.868 -0.076 0.000 0.866 346 T HN 0.062 nan 8.240 nan 0.000 0.434 347 V N 1.480 121.263 119.914 -0.219 0.000 2.307 347 V HA -0.168 3.963 4.120 0.019 0.000 0.245 347 V C 2.616 178.475 176.094 -0.391 0.000 1.045 347 V CA 1.755 63.897 62.300 -0.263 0.000 1.024 347 V CB -0.744 30.945 31.823 -0.223 0.000 0.651 347 V HN 0.346 nan 8.190 nan 0.000 0.449 348 Q N 0.901 120.304 119.800 -0.663 0.000 2.084 348 Q HA -0.225 4.126 4.340 0.019 0.000 0.202 348 Q C 2.230 177.960 176.000 -0.450 0.000 0.978 348 Q CA 2.122 57.439 55.803 -0.809 0.000 0.844 348 Q CB -0.475 27.297 28.738 -1.610 0.000 0.898 348 Q HN 0.595 nan 8.270 nan 0.000 0.426 349 K N -0.064 120.201 120.400 -0.225 0.000 2.020 349 K HA -0.252 4.079 4.320 0.019 0.000 0.212 349 K C 2.247 178.791 176.600 -0.093 0.000 1.050 349 K CA 1.753 58.018 56.287 -0.036 0.000 0.929 349 K CB -0.283 32.224 32.500 0.010 0.000 0.714 349 K HN 0.173 nan 8.250 nan 0.000 0.443 350 R N 0.407 120.827 120.500 -0.133 0.000 2.139 350 R HA -0.108 4.243 4.340 0.019 0.000 0.243 350 R C 2.140 178.350 176.300 -0.150 0.000 1.145 350 R CA 1.352 57.373 56.100 -0.130 0.000 0.976 350 R CB -0.106 30.110 30.300 -0.141 0.000 0.866 350 R HN 0.300 nan 8.270 nan 0.000 0.449 351 L N 0.740 121.844 121.223 -0.198 0.000 2.509 351 L HA 0.036 4.387 4.340 0.019 0.000 0.222 351 L C 0.001 176.786 176.870 -0.142 0.000 1.123 351 L CA -0.301 54.423 54.840 -0.194 0.000 0.856 351 L CB -0.089 41.818 42.059 -0.253 0.000 0.985 351 L HN 0.105 nan 8.230 nan 0.000 0.456 352 N N 1.178 119.809 118.700 -0.115 0.000 2.412 352 N HA 0.042 4.794 4.740 0.019 0.000 0.258 352 N C 1.184 176.664 175.510 -0.050 0.000 1.236 352 N CA 1.293 54.307 53.050 -0.060 0.000 0.882 352 N CB 0.880 39.364 38.487 -0.005 0.000 1.066 352 N HN 0.311 nan 8.380 nan 0.000 0.465 353 G N 0.880 109.656 108.800 -0.039 0.000 2.176 353 G HA2 -0.302 3.669 3.960 0.019 0.000 0.253 353 G HA3 -0.302 3.669 3.960 0.019 0.000 0.253 353 G C 0.110 174.983 174.900 -0.044 0.000 0.979 353 G CA 0.503 45.582 45.100 -0.036 0.000 0.641 353 G HN 0.805 nan 8.290 nan 0.000 0.530 354 E N 0.228 120.394 120.200 -0.057 0.000 2.437 354 E HA 0.551 4.913 4.350 0.019 0.000 0.263 354 E C 1.592 178.164 176.600 -0.047 0.000 1.030 354 E CA 0.201 56.565 56.400 -0.060 0.000 0.934 354 E CB 0.907 30.569 29.700 -0.063 0.000 0.943 354 E HN 0.791 nan 8.360 nan 0.000 0.444 355 A N 3.466 126.259 122.820 -0.044 0.000 2.070 355 A HA -0.181 4.150 4.320 0.019 0.000 0.220 355 A C 1.918 179.510 177.584 0.014 0.000 1.159 355 A CA 1.145 53.174 52.037 -0.012 0.000 0.656 355 A CB -0.556 18.438 19.000 -0.009 0.000 0.800 355 A HN 0.703 nan 8.150 nan 0.000 0.453 356 L N 0.275 121.453 121.223 -0.076 0.000 2.191 356 L HA -0.155 4.196 4.340 0.019 0.000 0.212 356 L C 2.018 178.880 176.870 -0.013 0.000 1.103 356 L CA 2.140 56.901 54.840 -0.130 0.000 0.769 356 L CB -0.601 41.216 42.059 -0.404 0.000 0.908 356 L HN 0.519 nan 8.230 nan 0.000 0.438 357 E N -0.532 119.653 120.200 -0.025 0.000 2.171 357 E HA -0.311 4.050 4.350 0.019 0.000 0.197 357 E C 1.914 178.508 176.600 -0.010 0.000 0.997 357 E CA 1.248 57.638 56.400 -0.017 0.000 0.810 357 E CB -0.162 29.523 29.700 -0.024 0.000 0.738 357 E HN 0.640 nan 8.360 nan 0.000 0.467 358 E N -0.309 119.870 120.200 -0.035 0.000 2.331 358 E HA -0.195 4.167 4.350 0.019 0.000 0.199 358 E C 0.611 177.062 176.600 -0.248 0.000 1.008 358 E CA 0.911 57.209 56.400 -0.169 0.000 0.843 358 E CB 0.161 29.696 29.700 -0.276 0.000 0.761 358 E HN 0.378 nan 8.360 nan 0.000 0.507 359 Y N -1.260 119.102 120.300 0.103 0.000 2.471 359 Y HA 0.162 4.724 4.550 0.019 0.000 0.249 359 Y C 0.212 176.135 175.900 0.039 0.000 1.116 359 Y CA -0.324 57.851 58.100 0.125 0.000 1.240 359 Y CB 1.399 39.912 38.460 0.087 0.000 1.251 359 Y HN -0.068 nan 8.280 nan 0.000 0.527 360 V N -1.565 118.426 119.914 0.128 0.000 2.962 360 V HA 0.679 4.810 4.120 0.019 0.000 0.313 360 V C -0.934 175.218 176.094 0.097 0.000 1.099 360 V CA -1.303 61.082 62.300 0.142 0.000 0.971 360 V CB 2.516 34.398 31.823 0.099 0.000 1.028 360 V HN 0.035 nan 8.190 nan 0.000 0.430 361 K N 3.526 123.990 120.400 0.106 0.000 2.716 361 K HA 0.560 4.892 4.320 0.019 0.000 0.249 361 K C -3.082 173.546 176.600 0.046 0.000 1.004 361 K CA -1.606 54.717 56.287 0.060 0.000 0.968 361 K CB 2.431 34.962 32.500 0.052 0.000 1.214 361 K HN 0.586 nan 8.250 nan 0.000 0.476 362 P HA 0.106 nan 4.420 nan 0.000 0.271 362 P C 0.015 177.308 177.300 -0.012 0.000 1.220 362 P CA -0.126 62.983 63.100 0.015 0.000 0.768 362 P CB 0.475 32.195 31.700 0.033 0.000 0.848 363 I N 0.406 120.942 120.570 -0.057 0.000 4.439 363 I HA 0.557 4.738 4.170 0.019 0.000 0.331 363 I C 0.596 176.598 176.117 -0.193 0.000 1.345 363 I CA -0.105 61.136 61.300 -0.099 0.000 1.193 363 I CB 0.786 38.733 38.000 -0.089 0.000 1.221 363 I HN 0.363 nan 8.210 nan 0.000 0.429 364 G N -0.021 108.633 108.800 -0.243 0.000 2.490 364 G HA2 0.594 4.565 3.960 0.019 0.000 0.308 364 G HA3 0.594 4.565 3.960 0.019 0.000 0.308 364 G C -0.384 174.277 174.900 -0.399 0.000 1.286 364 G CA -0.063 44.791 45.100 -0.411 0.000 0.825 364 G HN 0.760 nan 8.290 nan 0.000 0.479 365 G N -1.894 106.558 108.800 -0.580 0.000 2.418 365 G HA2 0.607 4.578 3.960 0.019 0.000 0.206 365 G HA3 0.607 4.578 3.960 0.019 0.000 0.206 365 G C 0.525 175.420 174.900 -0.008 0.000 1.202 365 G CA 0.985 45.969 45.100 -0.192 0.000 1.061 365 G HN 2.847 nan 8.290 nan 0.000 0.563 366 G N -2.734 106.097 108.800 0.051 0.000 2.327 366 G HA2 0.615 4.586 3.960 0.019 0.000 0.291 366 G HA3 0.615 4.586 3.960 0.019 0.000 0.291 366 G C -1.731 172.965 174.900 -0.340 0.000 1.290 366 G CA 0.066 44.992 45.100 -0.289 0.000 0.857 366 G HN 1.405 nan 8.290 nan 0.000 0.520 367 Y N -0.609 119.484 120.300 -0.345 0.000 2.387 367 Y HA 0.867 5.431 4.550 0.024 0.000 0.336 367 Y C -0.012 175.595 175.900 -0.489 0.000 1.067 367 Y CA -1.532 56.440 58.100 -0.214 0.000 1.114 367 Y CB 1.527 39.991 38.460 0.006 0.000 1.208 367 Y HN 0.483 nan 8.280 nan 0.000 0.458 368 F N 1.209 121.418 119.950 0.431 0.000 2.668 368 F HA 0.456 4.994 4.527 0.019 0.000 0.309 368 F C -1.358 174.670 175.800 0.381 0.000 1.117 368 F CA -1.309 56.919 58.000 0.381 0.000 0.951 368 F CB 1.698 40.864 39.000 0.275 0.000 1.323 368 F HN 0.275 nan 8.300 nan 0.000 0.451 369 F N 1.937 122.145 119.950 0.431 0.000 2.426 369 F HA 0.779 5.316 4.527 0.017 0.000 0.348 369 F C -0.185 175.791 175.800 0.293 0.000 1.124 369 F CA -0.852 57.291 58.000 0.238 0.000 1.008 369 F CB 0.940 40.001 39.000 0.101 0.000 1.139 369 F HN 0.582 nan 8.300 nan 0.000 0.452 370 A N 7.535 130.199 122.820 -0.260 0.000 2.354 370 A HA 0.477 4.809 4.320 0.019 0.000 0.281 370 A C -0.209 177.380 177.584 0.008 0.000 1.174 370 A CA -0.514 51.514 52.037 -0.016 0.000 0.828 370 A CB -0.073 18.967 19.000 0.066 0.000 1.099 370 A HN 0.886 nan 8.150 nan 0.000 0.516 371 L N 3.051 124.447 121.223 0.288 0.000 2.479 371 L HA 0.143 4.494 4.340 0.019 0.000 0.270 371 L C -1.844 175.221 176.870 0.324 0.000 1.236 371 L CA -1.418 53.683 54.840 0.434 0.000 0.823 371 L CB -0.084 42.188 42.059 0.354 0.000 1.098 371 L HN 0.436 nan 8.230 nan 0.000 0.500 372 P HA 0.018 nan 4.420 nan 0.000 0.269 372 P C -0.127 177.218 177.300 0.074 0.000 1.215 372 P CA -0.121 63.081 63.100 0.170 0.000 0.780 372 P CB 0.412 32.200 31.700 0.146 0.000 0.898 373 G N 0.959 109.728 108.800 -0.053 0.000 2.690 373 G HA2 0.237 4.209 3.960 0.019 0.000 0.239 373 G HA3 0.237 4.209 3.960 0.019 0.000 0.239 373 G C -0.549 174.204 174.900 -0.246 0.000 1.233 373 G CA -0.381 44.620 45.100 -0.165 0.000 0.847 373 G HN 0.355 nan 8.290 nan 0.000 0.588 374 V N 1.771 121.439 119.914 -0.411 0.000 2.385 374 V HA 0.117 4.248 4.120 0.019 0.000 0.269 374 V C 1.152 177.143 176.094 -0.171 0.000 1.043 374 V CA -0.295 61.797 62.300 -0.346 0.000 0.906 374 V CB 1.145 32.679 31.823 -0.482 0.000 0.995 374 V HN 0.886 nan 8.190 nan 0.000 0.467 375 K N 2.676 122.987 120.400 -0.149 0.000 2.057 375 K HA -0.032 4.300 4.320 0.019 0.000 0.206 375 K C 0.175 176.679 176.600 -0.160 0.000 1.050 375 K CA 1.480 57.682 56.287 -0.142 0.000 0.935 375 K CB 0.036 32.449 32.500 -0.145 0.000 0.715 375 K HN 0.977 nan 8.250 nan 0.000 0.439 376 D N -3.165 117.089 120.400 -0.242 0.000 2.865 376 D HA 0.165 4.816 4.640 0.019 0.000 0.343 376 D C -0.096 175.833 176.300 -0.619 0.000 1.372 376 D CA -0.275 53.346 54.000 -0.632 0.000 0.862 376 D CB 0.079 40.623 40.800 -0.427 0.000 1.425 376 D HN -0.128 nan 8.370 nan 0.000 0.501 377 A N -0.664 121.711 122.820 -0.742 0.000 2.186 377 A HA -0.126 4.205 4.320 0.019 0.000 0.219 377 A C 1.279 178.834 177.584 -0.048 0.000 1.159 377 A CA 1.638 53.513 52.037 -0.269 0.000 0.680 377 A CB -1.123 17.777 19.000 -0.166 0.000 0.787 377 A HN 0.504 nan 8.150 nan 0.000 0.467 378 N N -0.764 117.895 118.700 -0.069 0.000 2.325 378 N HA 0.071 4.822 4.740 0.019 0.000 0.182 378 N C 0.040 175.603 175.510 0.089 0.000 1.088 378 N CA 0.115 53.174 53.050 0.015 0.000 0.879 378 N CB 0.263 38.744 38.487 -0.011 0.000 0.983 378 N HN 0.430 nan 8.380 nan 0.000 0.471 379 D N -0.431 119.992 120.400 0.039 0.000 2.340 379 D HA 0.189 4.840 4.640 0.019 0.000 0.251 379 D C -0.855 175.533 176.300 0.146 0.000 1.080 379 D CA -0.302 53.707 54.000 0.016 0.000 0.971 379 D CB 0.619 41.357 40.800 -0.104 0.000 1.137 379 D HN 0.086 nan 8.370 nan 0.000 0.475 380 Y N -1.444 118.812 120.300 -0.073 0.000 2.625 380 Y HA 0.526 5.086 4.550 0.018 0.000 0.338 380 Y C -0.939 174.874 175.900 -0.144 0.000 1.123 380 Y CA -1.682 56.352 58.100 -0.111 0.000 1.046 380 Y CB 0.026 38.488 38.460 0.003 0.000 1.299 380 Y HN 0.074 nan 8.280 nan 0.000 0.464 381 F N 2.214 122.214 119.950 0.083 0.000 2.612 381 F HA 0.365 4.904 4.527 0.021 0.000 0.389 381 F C 1.538 177.198 175.800 -0.233 0.000 1.055 381 F CA 1.499 59.393 58.000 -0.176 0.000 1.232 381 F CB 0.025 38.795 39.000 -0.383 0.000 1.044 381 F HN 0.952 nan 8.300 nan 0.000 0.560 382 G N 1.661 110.397 108.800 -0.106 0.000 2.179 382 G HA2 -0.379 3.593 3.960 0.019 0.000 0.257 382 G HA3 -0.379 3.593 3.960 0.019 0.000 0.257 382 G C 1.293 176.124 174.900 -0.115 0.000 1.010 382 G CA 0.739 45.775 45.100 -0.107 0.000 0.736 382 G HN 0.940 nan 8.290 nan 0.000 0.513 383 S N -0.660 114.799 115.700 -0.402 0.000 2.368 383 S HA 0.153 4.634 4.470 0.019 0.000 0.225 383 S C 2.645 177.092 174.600 -0.255 0.000 1.030 383 S CA 1.686 59.473 58.200 -0.687 0.000 0.999 383 S CB -0.425 62.093 63.200 -1.137 0.000 0.844 383 S HN 1.716 nan 8.310 nan 0.000 0.459 384 A N 1.836 124.571 122.820 -0.141 0.000 1.873 384 A HA 0.155 4.486 4.320 0.019 0.000 0.215 384 A C 2.263 179.838 177.584 -0.015 0.000 1.186 384 A CA 1.464 53.500 52.037 -0.002 0.000 0.616 384 A CB -0.910 18.165 19.000 0.126 0.000 0.823 384 A HN 0.560 nan 8.150 nan 0.000 0.442 385 L N -0.267 120.850 121.223 -0.176 0.000 2.046 385 L HA -0.044 4.308 4.340 0.019 0.000 0.208 385 L C 2.059 178.781 176.870 -0.248 0.000 1.077 385 L CA 1.726 56.240 54.840 -0.543 0.000 0.747 385 L CB -0.423 41.000 42.059 -1.060 0.000 0.896 385 L HN 0.364 nan 8.230 nan 0.000 0.432 386 L N -1.274 119.886 121.223 -0.105 0.000 2.395 386 L HA -0.013 4.338 4.340 0.019 0.000 0.218 386 L C 2.374 179.253 176.870 0.014 0.000 1.130 386 L CA 0.283 55.115 54.840 -0.013 0.000 0.826 386 L CB -0.363 41.742 42.059 0.077 0.000 0.941 386 L HN 0.242 nan 8.230 nan 0.000 0.451 387 R N -0.587 119.916 120.500 0.006 0.000 1.583 387 R HA 0.228 4.579 4.340 0.019 0.000 0.123 387 R C 0.545 176.864 176.300 0.031 0.000 1.213 387 R CA 0.109 56.224 56.100 0.025 0.000 1.768 387 R CB -0.167 30.145 30.300 0.020 0.000 0.787 387 R HN -0.115 nan 8.270 nan 0.000 0.619 388 V N 0.000 119.939 119.914 0.042 0.000 2.409 388 V HA 0.000 4.131 4.120 0.019 0.000 0.244 388 V CA 0.000 62.336 62.300 0.061 0.000 1.235 388 V CB 0.000 31.878 31.823 0.092 0.000 1.184 388 V HN 0.000 nan 8.190 nan 0.000 0.556