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 3cik_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELDQLRQEA EQLKNQIRDA RKACADATLS QITNNIDPVG RIQMRTRRTL DATA SEQUENCE RGHLAKIYAM HWGTDSRLLV SASQDGKLII WDSYTTNKVH AIPLRSSWVM DATA SEQUENCE TCAYAPSGNY VACGGLDNIC SIYNLKTREG NVRVSRELAG HTGYLSCCRF DATA SEQUENCE LDDNQIVTSS GDTTCALWDI ETGQQTTTFT GHTGDVMSLS LAPDTRLFVS DATA SEQUENCE GACDASAKLW DVREGMCRQT FTGHESDINA ICFFPNGNAF ATGSDDATCR DATA SEQUENCE LFDLRADQEL MTYSHDNIIC GITSVSFSKS GRLLLAGYDD FNCNVWDALK DATA SEQUENCE ADRAGVLAGH DNRVSCLGVT DDGMAVATGS WDSFLKIWN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 E N 1.353 121.550 120.200 -0.004 0.000 2.076 3 E HA 0.210 4.560 4.350 -0.000 0.000 0.190 3 E C 1.806 178.403 176.600 -0.005 0.000 0.979 3 E CA 1.068 57.465 56.400 -0.005 0.000 0.807 3 E CB -0.075 29.622 29.700 -0.005 0.000 0.761 3 E HN 0.451 nan 8.360 nan 0.000 0.454 4 L N 1.238 122.459 121.223 -0.004 0.000 2.191 4 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 4 L C 1.556 178.424 176.870 -0.004 0.000 1.103 4 L CA 0.807 55.645 54.840 -0.004 0.000 0.769 4 L CB -0.097 41.961 42.059 -0.003 0.000 0.908 4 L HN 0.154 nan 8.230 nan 0.000 0.438 5 D N -0.729 119.669 120.400 -0.004 0.000 2.144 5 D HA -0.152 4.488 4.640 -0.000 0.000 0.207 5 D C 2.130 178.427 176.300 -0.005 0.000 0.970 5 D CA 0.927 54.924 54.000 -0.004 0.000 0.853 5 D CB -0.130 40.668 40.800 -0.004 0.000 1.007 5 D HN 0.320 nan 8.370 nan 0.000 0.469 6 Q N 0.065 119.861 119.800 -0.006 0.000 2.226 6 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 6 Q C 2.265 178.261 176.000 -0.008 0.000 0.975 6 Q CA 0.612 56.411 55.803 -0.006 0.000 0.866 6 Q CB 0.126 28.860 28.738 -0.006 0.000 0.915 6 Q HN 0.294 nan 8.270 nan 0.000 0.440 7 L N -0.681 120.537 121.223 -0.008 0.000 2.168 7 L HA -0.048 4.292 4.340 -0.000 0.000 0.203 7 L C 2.302 179.166 176.870 -0.010 0.000 1.078 7 L CA 0.597 55.432 54.840 -0.009 0.000 0.780 7 L CB -0.138 41.916 42.059 -0.009 0.000 0.939 7 L HN 0.072 nan 8.230 nan 0.000 0.451 8 R N -0.285 120.210 120.500 -0.008 0.000 2.148 8 R HA -0.189 4.151 4.340 -0.000 0.000 0.227 8 R C 2.192 178.487 176.300 -0.009 0.000 1.103 8 R CA 1.087 57.182 56.100 -0.008 0.000 0.983 8 R CB -0.135 30.162 30.300 -0.006 0.000 0.874 8 R HN 0.405 nan 8.270 nan 0.000 0.451 9 Q N 0.599 120.394 119.800 -0.009 0.000 2.172 9 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 9 Q C 1.786 177.780 176.000 -0.011 0.000 0.964 9 Q CA 1.254 57.051 55.803 -0.009 0.000 0.855 9 Q CB 0.205 28.938 28.738 -0.008 0.000 0.918 9 Q HN 0.324 nan 8.270 nan 0.000 0.444 10 E N -0.634 119.559 120.200 -0.012 0.000 2.152 10 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 10 E C 1.724 178.314 176.600 -0.017 0.000 0.983 10 E CA 0.698 57.090 56.400 -0.014 0.000 0.818 10 E CB -0.002 29.690 29.700 -0.014 0.000 0.758 10 E HN 0.439 nan 8.360 nan 0.000 0.467 11 A N 1.288 124.098 122.820 -0.017 0.000 1.933 11 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 11 A C 1.898 179.469 177.584 -0.021 0.000 1.175 11 A CA 1.400 53.425 52.037 -0.020 0.000 0.628 11 A CB -0.286 18.704 19.000 -0.017 0.000 0.814 11 A HN 0.168 nan 8.150 nan 0.000 0.444 12 E N 0.101 120.290 120.200 -0.017 0.000 2.051 12 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 12 E C 2.118 178.707 176.600 -0.019 0.000 0.979 12 E CA 1.278 57.667 56.400 -0.017 0.000 0.803 12 E CB -0.683 29.009 29.700 -0.013 0.000 0.761 12 E HN 0.796 nan 8.360 nan 0.000 0.451 13 Q N 0.435 120.224 119.800 -0.017 0.000 2.181 13 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 13 Q C 2.357 178.344 176.000 -0.022 0.000 0.980 13 Q CA 0.901 56.693 55.803 -0.018 0.000 0.862 13 Q CB -0.134 28.594 28.738 -0.016 0.000 0.905 13 Q HN 0.224 nan 8.270 nan 0.000 0.429 14 L N 0.341 121.549 121.223 -0.025 0.000 2.023 14 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 14 L C 2.250 179.098 176.870 -0.037 0.000 1.073 14 L CA 1.169 55.990 54.840 -0.032 0.000 0.745 14 L CB -0.297 41.741 42.059 -0.034 0.000 0.900 14 L HN 0.096 nan 8.230 nan 0.000 0.435 15 K N -0.035 120.343 120.400 -0.036 0.000 2.113 15 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 15 K C 1.885 178.465 176.600 -0.033 0.000 1.047 15 K CA 1.544 57.808 56.287 -0.039 0.000 0.928 15 K CB -0.239 32.242 32.500 -0.032 0.000 0.716 15 K HN 0.315 nan 8.250 nan 0.000 0.446 16 N N 1.034 119.718 118.700 -0.027 0.000 2.039 16 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 16 N C 1.787 177.282 175.510 -0.025 0.000 1.044 16 N CA 1.147 54.184 53.050 -0.023 0.000 0.847 16 N CB -0.518 37.958 38.487 -0.018 0.000 1.030 16 N HN 0.274 nan 8.380 nan 0.000 0.422 17 Q N 0.541 120.325 119.800 -0.026 0.000 2.197 17 Q HA -0.175 4.165 4.340 -0.000 0.000 0.211 17 Q C 1.957 177.938 176.000 -0.032 0.000 0.993 17 Q CA 1.481 57.268 55.803 -0.027 0.000 0.883 17 Q CB -0.174 28.548 28.738 -0.028 0.000 0.916 17 Q HN 0.402 nan 8.270 nan 0.000 0.418 18 I N -0.216 120.330 120.570 -0.041 0.000 2.163 18 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 18 I C 2.609 178.701 176.117 -0.041 0.000 1.081 18 I CA 1.232 62.501 61.300 -0.051 0.000 1.353 18 I CB -0.305 37.653 38.000 -0.070 0.000 1.054 18 I HN 0.181 nan 8.210 nan 0.000 0.407 19 R N 0.727 121.207 120.500 -0.034 0.000 2.096 19 R HA -0.209 4.131 4.340 -0.000 0.000 0.240 19 R C 1.932 178.221 176.300 -0.019 0.000 1.139 19 R CA 1.955 58.041 56.100 -0.023 0.000 0.952 19 R CB -0.503 29.786 30.300 -0.019 0.000 0.854 19 R HN 0.397 nan 8.270 nan 0.000 0.436 20 D N 0.203 120.591 120.400 -0.020 0.000 2.117 20 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 20 D C 1.825 178.115 176.300 -0.016 0.000 0.982 20 D CA 1.442 55.432 54.000 -0.017 0.000 0.828 20 D CB -0.294 40.496 40.800 -0.016 0.000 0.967 20 D HN 0.249 nan 8.370 nan 0.000 0.464 21 A N 1.091 123.900 122.820 -0.020 0.000 1.902 21 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 21 A C 2.190 179.765 177.584 -0.015 0.000 1.181 21 A CA 1.309 53.335 52.037 -0.018 0.000 0.623 21 A CB -0.451 18.535 19.000 -0.023 0.000 0.818 21 A HN 0.099 nan 8.150 nan 0.000 0.443 22 R N -0.201 120.290 120.500 -0.016 0.000 2.083 22 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 22 R C 2.265 178.561 176.300 -0.005 0.000 1.137 22 R CA 1.897 57.992 56.100 -0.007 0.000 0.951 22 R CB -0.314 29.982 30.300 -0.005 0.000 0.851 22 R HN 0.501 nan 8.270 nan 0.000 0.434 23 K N 0.154 120.548 120.400 -0.009 0.000 2.063 23 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 23 K C 2.152 178.746 176.600 -0.010 0.000 1.048 23 K CA 1.338 57.619 56.287 -0.010 0.000 0.928 23 K CB -0.189 32.304 32.500 -0.011 0.000 0.713 23 K HN 0.185 nan 8.250 nan 0.000 0.442 24 A N 0.867 123.681 122.820 -0.010 0.000 1.986 24 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 24 A C 2.268 179.847 177.584 -0.008 0.000 1.171 24 A CA 1.671 53.703 52.037 -0.009 0.000 0.640 24 A CB -0.840 18.154 19.000 -0.010 0.000 0.811 24 A HN 0.459 nan 8.150 nan 0.000 0.451 25 C N -1.102 118.194 119.300 -0.007 0.000 2.485 25 C HA 0.425 4.885 4.460 -0.000 0.000 0.277 25 C C 1.956 176.941 174.990 -0.009 0.000 1.376 25 C CA -0.314 58.700 59.018 -0.006 0.000 1.759 25 C CB -1.293 26.447 27.740 -0.001 0.000 1.970 25 C HN 0.660 nan 8.230 nan 0.000 0.509 26 A N 2.406 125.220 122.820 -0.011 0.000 3.026 26 A HA 0.180 4.500 4.320 -0.000 0.000 0.272 26 A C 1.172 178.745 177.584 -0.019 0.000 1.782 26 A CA 0.378 52.405 52.037 -0.017 0.000 1.451 26 A CB -0.475 18.515 19.000 -0.018 0.000 1.081 26 A HN 0.698 nan 8.150 nan 0.000 0.611 27 D N 0.406 120.795 120.400 -0.018 0.000 2.346 27 D HA 0.349 4.989 4.640 -0.000 0.000 0.206 27 D C 0.518 176.806 176.300 -0.020 0.000 1.001 27 D CA 1.020 55.010 54.000 -0.017 0.000 0.871 27 D CB 0.126 40.918 40.800 -0.014 0.000 0.943 27 D HN 0.527 nan 8.370 nan 0.000 0.518 28 A N -0.305 122.500 122.820 -0.025 0.000 2.581 28 A HA 0.630 4.950 4.320 -0.000 0.000 0.290 28 A C -0.725 176.836 177.584 -0.038 0.000 1.119 28 A CA -0.375 51.645 52.037 -0.029 0.000 0.670 28 A CB 1.055 20.040 19.000 -0.025 0.000 1.280 28 A HN 0.162 nan 8.150 nan 0.000 0.425 29 T N -1.236 113.292 114.554 -0.044 0.000 2.918 29 T HA 0.487 4.837 4.350 -0.000 0.000 0.286 29 T C 0.883 175.547 174.700 -0.060 0.000 1.026 29 T CA -0.167 61.897 62.100 -0.060 0.000 1.031 29 T CB 1.207 70.034 68.868 -0.069 0.000 1.046 29 T HN 1.467 nan 8.240 nan 0.000 0.479 30 L N 2.270 123.448 121.223 -0.075 0.000 2.079 30 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 30 L C 2.602 179.440 176.870 -0.054 0.000 1.081 30 L CA 2.684 57.484 54.840 -0.068 0.000 0.752 30 L CB -1.134 40.873 42.059 -0.087 0.000 0.896 30 L HN 0.958 nan 8.230 nan 0.000 0.433 31 S N -1.682 113.977 115.700 -0.068 0.000 2.423 31 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 31 S C 1.856 176.436 174.600 -0.034 0.000 1.014 31 S CA 1.055 59.224 58.200 -0.052 0.000 0.965 31 S CB -0.463 62.694 63.200 -0.071 0.000 0.785 31 S HN 0.700 nan 8.310 nan 0.000 0.495 32 Q N 0.363 120.141 119.800 -0.037 0.000 2.046 32 Q HA 0.058 4.398 4.340 -0.000 0.000 0.200 32 Q C 2.179 178.167 176.000 -0.019 0.000 0.975 32 Q CA 1.483 57.270 55.803 -0.026 0.000 0.836 32 Q CB -0.244 28.477 28.738 -0.028 0.000 0.896 32 Q HN 0.484 nan 8.270 nan 0.000 0.428 33 I N 0.904 121.461 120.570 -0.022 0.000 2.226 33 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 33 I C 2.400 178.512 176.117 -0.007 0.000 1.100 33 I CA 1.848 63.139 61.300 -0.016 0.000 1.374 33 I CB -1.357 36.630 38.000 -0.022 0.000 1.057 33 I HN 0.367 nan 8.210 nan 0.000 0.413 34 T N -2.278 112.273 114.554 -0.005 0.000 3.148 34 T HA -0.019 4.331 4.350 -0.000 0.000 0.253 34 T C 1.528 176.235 174.700 0.011 0.000 1.134 34 T CA 0.398 62.504 62.100 0.009 0.000 1.051 34 T CB -0.429 68.451 68.868 0.020 0.000 0.959 34 T HN 0.092 nan 8.240 nan 0.000 0.525 35 N N 2.611 121.313 118.700 0.002 0.000 2.137 35 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 35 N C 1.673 177.187 175.510 0.007 0.000 1.017 35 N CA 1.271 54.323 53.050 0.003 0.000 0.859 35 N CB -0.585 37.900 38.487 -0.003 0.000 1.002 35 N HN 0.546 nan 8.380 nan 0.000 0.428 36 N N -0.025 118.679 118.700 0.007 0.000 2.424 36 N HA 0.042 4.782 4.740 -0.000 0.000 0.178 36 N C 0.258 175.776 175.510 0.013 0.000 1.060 36 N CA -0.018 53.037 53.050 0.009 0.000 0.901 36 N CB 0.019 38.510 38.487 0.006 0.000 0.979 36 N HN 0.401 nan 8.380 nan 0.000 0.451 37 I N -1.669 118.911 120.570 0.017 0.000 2.662 37 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 37 I C -0.437 175.695 176.117 0.024 0.000 1.046 37 I CA -0.789 60.524 61.300 0.022 0.000 1.361 37 I CB 0.476 38.493 38.000 0.028 0.000 1.429 37 I HN -0.167 nan 8.210 nan 0.000 0.558 38 D N 5.400 125.814 120.400 0.023 0.000 2.449 38 D HA 0.197 4.837 4.640 -0.000 0.000 0.236 38 D C -2.080 174.237 176.300 0.028 0.000 1.149 38 D CA -0.486 53.527 54.000 0.022 0.000 0.878 38 D CB 0.257 41.069 40.800 0.020 0.000 1.198 38 D HN 0.466 nan 8.370 nan 0.000 0.446 39 P HA 0.001 nan 4.420 nan 0.000 0.273 39 P C 0.936 178.254 177.300 0.029 0.000 1.250 39 P CA -0.440 62.679 63.100 0.031 0.000 0.793 39 P CB 0.485 32.199 31.700 0.023 0.000 1.011 40 V N -3.223 116.711 119.914 0.033 0.000 3.306 40 V HA 0.294 4.414 4.120 -0.000 0.000 0.264 40 V C 0.946 177.049 176.094 0.015 0.000 1.149 40 V CA 0.830 63.147 62.300 0.028 0.000 1.143 40 V CB -1.529 30.316 31.823 0.036 0.000 0.767 40 V HN 0.922 nan 8.190 nan 0.000 0.476 41 G N 0.782 109.588 108.800 0.010 0.000 2.750 41 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.228 41 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.228 41 G C -0.203 174.691 174.900 -0.009 0.000 1.367 41 G CA 0.123 45.223 45.100 0.001 0.000 0.871 41 G HN 0.817 nan 8.290 nan 0.000 0.560 42 R N -0.089 120.403 120.500 -0.014 0.000 2.242 42 R HA 0.357 4.697 4.340 -0.000 0.000 0.334 42 R C 0.454 176.741 176.300 -0.022 0.000 1.071 42 R CA -0.658 55.428 56.100 -0.025 0.000 0.922 42 R CB -0.014 30.271 30.300 -0.024 0.000 1.023 42 R HN 0.356 nan 8.270 nan 0.000 0.458 43 I N 5.190 125.740 120.570 -0.033 0.000 2.294 43 I HA 0.068 4.238 4.170 -0.000 0.000 0.295 43 I C -0.059 176.040 176.117 -0.030 0.000 1.098 43 I CA 0.271 61.555 61.300 -0.027 0.000 1.277 43 I CB 1.058 39.037 38.000 -0.035 0.000 1.434 43 I HN 0.600 nan 8.210 nan 0.000 0.498 44 Q N 6.694 126.490 119.800 -0.007 0.000 2.560 44 Q HA 0.458 4.798 4.340 -0.000 0.000 0.238 44 Q C -0.427 175.599 176.000 0.044 0.000 1.079 44 Q CA -0.187 55.621 55.803 0.008 0.000 0.866 44 Q CB 1.388 30.132 28.738 0.009 0.000 1.153 44 Q HN 0.555 nan 8.270 nan 0.000 0.530 45 M N 1.397 121.037 119.600 0.068 0.000 2.342 45 M HA 0.483 4.963 4.480 -0.000 0.000 0.332 45 M C 0.013 176.484 176.300 0.285 0.000 1.166 45 M CA -0.052 55.340 55.300 0.153 0.000 1.086 45 M CB 1.176 33.875 32.600 0.166 0.000 1.541 45 M HN 0.270 nan 8.290 nan 0.000 0.462 46 R N -0.116 120.548 120.500 0.273 0.000 2.854 46 R HA 0.465 4.805 4.340 -0.000 0.000 0.271 46 R C -0.875 175.418 176.300 -0.011 0.000 0.994 46 R CA -0.908 55.318 56.100 0.211 0.000 0.945 46 R CB 1.842 32.179 30.300 0.061 0.000 1.194 46 R HN 0.552 nan 8.270 nan 0.000 0.476 47 T N 3.063 117.354 114.554 -0.439 0.000 2.784 47 T HA 0.076 4.426 4.350 -0.000 0.000 0.291 47 T C 0.951 175.426 174.700 -0.376 0.000 0.942 47 T CA -0.034 61.595 62.100 -0.786 0.000 1.161 47 T CB 0.319 68.631 68.868 -0.927 0.000 0.885 47 T HN 0.235 nan 8.240 nan 0.000 0.534 48 R N 2.452 122.783 120.500 -0.281 0.000 2.334 48 R HA 0.234 4.574 4.340 -0.000 0.000 0.212 48 R C 0.359 176.572 176.300 -0.146 0.000 0.897 48 R CA 0.001 56.009 56.100 -0.154 0.000 1.056 48 R CB 0.405 30.663 30.300 -0.071 0.000 1.046 48 R HN 0.388 nan 8.270 nan 0.000 0.513 49 R N 0.049 120.425 120.500 -0.207 0.000 2.594 49 R HA 0.327 4.667 4.340 -0.000 0.000 0.265 49 R C -1.082 175.073 176.300 -0.240 0.000 1.070 49 R CA -0.359 55.641 56.100 -0.166 0.000 0.909 49 R CB 1.856 32.101 30.300 -0.091 0.000 1.243 49 R HN -0.178 nan 8.270 nan 0.000 0.455 50 T N 2.938 117.366 114.554 -0.210 0.000 2.792 50 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 50 T C 0.159 174.757 174.700 -0.170 0.000 0.990 50 T CA -0.644 61.324 62.100 -0.219 0.000 0.960 50 T CB 1.216 69.918 68.868 -0.277 0.000 0.939 50 T HN 0.210 nan 8.240 nan 0.000 0.439 51 L N 4.269 125.349 121.223 -0.238 0.000 2.265 51 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 51 L C 0.489 177.297 176.870 -0.103 0.000 1.033 51 L CA -0.688 53.886 54.840 -0.442 0.000 0.814 51 L CB 0.775 42.043 42.059 -1.320 0.000 1.203 51 L HN 0.408 nan 8.230 nan 0.000 0.423 52 R N 2.011 122.648 120.500 0.228 0.000 2.589 52 R HA 0.712 5.052 4.340 -0.000 0.000 0.293 52 R C 0.527 177.095 176.300 0.447 0.000 0.963 52 R CA -0.253 56.084 56.100 0.395 0.000 0.905 52 R CB 2.044 32.532 30.300 0.313 0.000 1.144 52 R HN 0.857 nan 8.270 nan 0.000 0.459 53 G N 0.594 109.570 108.800 0.292 0.000 3.685 53 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 53 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 53 G C -0.248 174.634 174.900 -0.029 0.000 0.987 53 G CA -0.563 44.581 45.100 0.074 0.000 0.884 53 G HN 0.505 nan 8.290 nan 0.000 0.406 54 H N 1.158 120.293 119.070 0.110 0.000 2.964 54 H HA 0.307 4.862 4.556 -0.000 0.000 0.328 54 H C 1.228 176.490 175.328 -0.111 0.000 1.030 54 H CA 0.488 56.523 56.048 -0.021 0.000 1.445 54 H CB 1.247 30.997 29.762 -0.020 0.000 1.449 54 H HN 0.165 nan 8.280 nan 0.000 0.581 55 L N 1.894 123.130 121.223 0.020 0.000 2.611 55 L HA 0.307 4.647 4.340 -0.000 0.000 0.229 55 L C 0.959 177.753 176.870 -0.126 0.000 1.137 55 L CA 0.143 54.944 54.840 -0.065 0.000 0.901 55 L CB 0.067 42.091 42.059 -0.058 0.000 1.098 55 L HN 0.558 nan 8.230 nan 0.000 0.456 56 A N -0.905 121.815 122.820 -0.168 0.000 2.588 56 A HA 0.458 4.778 4.320 -0.000 0.000 0.309 56 A C -1.018 176.357 177.584 -0.348 0.000 1.173 56 A CA -0.790 51.096 52.037 -0.252 0.000 0.631 56 A CB 0.699 19.546 19.000 -0.254 0.000 1.364 56 A HN -0.013 nan 8.150 nan 0.000 0.526 57 K N 0.469 120.587 120.400 -0.470 0.000 2.485 57 K HA 0.282 4.602 4.320 -0.000 0.000 0.277 57 K C -0.689 175.506 176.600 -0.674 0.000 0.990 57 K CA 0.670 56.601 56.287 -0.593 0.000 0.994 57 K CB 0.149 32.069 32.500 -0.968 0.000 0.906 57 K HN 0.428 nan 8.250 nan 0.000 0.488 58 I N 2.915 123.218 120.570 -0.445 0.000 2.385 58 I HA 0.067 4.237 4.170 -0.000 0.000 0.294 58 I C 0.408 176.370 176.117 -0.259 0.000 0.988 58 I CA -0.275 60.791 61.300 -0.390 0.000 1.265 58 I CB 0.812 38.702 38.000 -0.184 0.000 1.388 58 I HN 0.708 nan 8.210 nan 0.000 0.480 59 Y N 3.802 124.095 120.300 -0.012 0.000 2.581 59 Y HA 0.482 5.032 4.550 -0.000 0.000 0.271 59 Y C 0.886 176.819 175.900 0.054 0.000 1.100 59 Y CA -0.330 57.809 58.100 0.065 0.000 1.281 59 Y CB 0.845 39.325 38.460 0.034 0.000 1.237 59 Y HN 0.641 nan 8.280 nan 0.000 0.514 60 A N 0.798 123.722 122.820 0.174 0.000 2.594 60 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 60 A C -1.293 176.361 177.584 0.117 0.000 1.071 60 A CA -0.628 51.491 52.037 0.137 0.000 0.685 60 A CB 1.460 20.540 19.000 0.132 0.000 1.285 60 A HN 0.183 nan 8.150 nan 0.000 0.405 61 M N 0.591 120.268 119.600 0.128 0.000 2.520 61 M HA 0.715 5.195 4.480 -0.000 0.000 0.280 61 M C -1.157 175.279 176.300 0.226 0.000 1.232 61 M CA -0.123 55.257 55.300 0.133 0.000 0.892 61 M CB 1.781 34.407 32.600 0.044 0.000 1.728 61 M HN 0.780 nan 8.290 nan 0.000 0.475 62 H N 0.686 119.816 119.070 0.099 0.000 3.083 62 H HA 0.334 4.890 4.556 -0.000 0.000 0.339 62 H C -1.909 173.554 175.328 0.224 0.000 1.020 62 H CA -0.563 55.597 56.048 0.188 0.000 1.360 62 H CB 1.162 31.077 29.762 0.255 0.000 1.811 62 H HN 0.922 nan 8.280 nan 0.000 0.493 63 W N 3.083 124.361 121.300 -0.037 0.000 2.193 63 W HA 0.222 4.882 4.660 -0.000 0.000 0.338 63 W C 1.150 177.480 176.519 -0.314 0.000 1.310 63 W CA 0.319 57.602 57.345 -0.103 0.000 1.243 63 W CB 0.611 30.024 29.460 -0.079 0.000 1.165 63 W HN 0.640 nan 8.180 nan 0.000 0.566 64 G N 0.753 109.513 108.800 -0.067 0.000 2.527 64 G HA2 0.203 4.163 3.960 -0.000 0.000 0.248 64 G HA3 0.203 4.163 3.960 -0.000 0.000 0.248 64 G C 0.987 175.785 174.900 -0.170 0.000 1.231 64 G CA 0.015 44.850 45.100 -0.442 0.000 0.838 64 G HN 0.617 nan 8.290 nan 0.000 0.570 65 T N -1.214 113.232 114.554 -0.180 0.000 2.929 65 T HA -0.188 4.162 4.350 -0.000 0.000 0.271 65 T C 1.558 176.202 174.700 -0.094 0.000 1.085 65 T CA 1.595 63.638 62.100 -0.097 0.000 1.125 65 T CB -0.174 68.658 68.868 -0.059 0.000 0.874 65 T HN 0.583 nan 8.240 nan 0.000 0.494 66 D N 1.084 121.414 120.400 -0.116 0.000 2.378 66 D HA 0.006 4.646 4.640 -0.000 0.000 0.227 66 D C 0.788 177.035 176.300 -0.088 0.000 1.012 66 D CA 0.500 54.444 54.000 -0.093 0.000 0.905 66 D CB -0.789 39.947 40.800 -0.106 0.000 0.895 66 D HN 0.371 nan 8.370 nan 0.000 0.532 67 S N -1.250 114.393 115.700 -0.096 0.000 3.521 67 S HA -0.289 4.181 4.470 -0.000 0.000 0.328 67 S C 0.918 175.479 174.600 -0.065 0.000 1.165 67 S CA 1.223 59.307 58.200 -0.192 0.000 0.941 67 S CB -1.425 61.648 63.200 -0.211 0.000 0.951 67 S HN 0.694 nan 8.310 nan 0.000 0.539 68 R N -0.451 120.061 120.500 0.019 0.000 2.610 68 R HA 0.374 4.714 4.340 -0.000 0.000 0.171 68 R C 0.129 176.473 176.300 0.072 0.000 0.892 68 R CA -0.063 55.923 56.100 -0.189 0.000 1.086 68 R CB 0.245 30.169 30.300 -0.625 0.000 1.320 68 R HN 0.392 nan 8.270 nan 0.000 0.582 69 L N 3.759 125.013 121.223 0.052 0.000 2.421 69 L HA 0.468 4.808 4.340 -0.000 0.000 0.263 69 L C -0.204 176.775 176.870 0.182 0.000 1.122 69 L CA -0.804 54.112 54.840 0.127 0.000 0.804 69 L CB 1.401 43.535 42.059 0.125 0.000 1.150 69 L HN 0.293 nan 8.230 nan 0.000 0.457 70 L N -0.278 121.081 121.223 0.227 0.000 2.518 70 L HA 0.769 5.109 4.340 -0.000 0.000 0.257 70 L C -1.004 176.088 176.870 0.369 0.000 0.980 70 L CA -1.033 53.915 54.840 0.180 0.000 0.837 70 L CB 1.965 43.777 42.059 -0.412 0.000 1.410 70 L HN 0.254 nan 8.230 nan 0.000 0.410 71 V N 0.501 120.623 119.914 0.347 0.000 2.612 71 V HA 0.800 4.920 4.120 -0.000 0.000 0.301 71 V C 0.385 176.633 176.094 0.256 0.000 1.046 71 V CA -0.198 62.234 62.300 0.219 0.000 0.946 71 V CB 1.245 33.123 31.823 0.091 0.000 1.003 71 V HN 0.953 nan 8.190 nan 0.000 0.459 72 S N 1.735 117.623 115.700 0.315 0.000 2.538 72 S HA 0.896 5.366 4.470 -0.000 0.000 0.288 72 S C -0.548 174.190 174.600 0.230 0.000 1.108 72 S CA -0.369 58.030 58.200 0.332 0.000 0.971 72 S CB 1.877 65.435 63.200 0.596 0.000 1.041 72 S HN 1.543 nan 8.310 nan 0.000 0.483 73 A N 1.592 124.466 122.820 0.089 0.000 2.318 73 A HA 0.877 5.197 4.320 -0.000 0.000 0.324 73 A C -0.092 177.402 177.584 -0.150 0.000 1.170 73 A CA -0.720 51.325 52.037 0.013 0.000 0.810 73 A CB 1.427 20.472 19.000 0.075 0.000 1.198 73 A HN 1.181 nan 8.150 nan 0.000 0.484 74 S N 0.678 116.234 115.700 -0.240 0.000 2.569 74 S HA 0.297 4.767 4.470 -0.000 0.000 0.280 74 S C 0.692 175.143 174.600 -0.249 0.000 1.111 74 S CA -0.317 57.615 58.200 -0.445 0.000 0.887 74 S CB 1.715 64.389 63.200 -0.876 0.000 1.095 74 S HN 0.809 nan 8.310 nan 0.000 0.476 75 Q N 1.130 120.690 119.800 -0.399 0.000 2.248 75 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 75 Q C 0.806 176.678 176.000 -0.213 0.000 0.984 75 Q CA 2.395 58.062 55.803 -0.226 0.000 0.875 75 Q CB -0.265 28.244 28.738 -0.382 0.000 0.910 75 Q HN 0.829 nan 8.270 nan 0.000 0.433 76 D N -1.710 118.568 120.400 -0.203 0.000 2.371 76 D HA 0.006 4.646 4.640 -0.000 0.000 0.234 76 D C 1.067 177.298 176.300 -0.114 0.000 1.049 76 D CA 0.917 54.834 54.000 -0.140 0.000 0.907 76 D CB -0.296 40.461 40.800 -0.072 0.000 0.891 76 D HN 0.413 nan 8.370 nan 0.000 0.531 77 G N -0.419 108.310 108.800 -0.117 0.000 2.179 77 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 77 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 77 G C 0.190 175.054 174.900 -0.059 0.000 0.977 77 G CA 0.336 45.378 45.100 -0.097 0.000 0.641 77 G HN 0.513 nan 8.290 nan 0.000 0.533 78 K N -0.396 119.986 120.400 -0.031 0.000 2.221 78 K HA 0.771 5.091 4.320 -0.000 0.000 0.243 78 K C 0.011 176.621 176.600 0.016 0.000 0.968 78 K CA -0.857 55.417 56.287 -0.021 0.000 0.846 78 K CB 1.785 34.283 32.500 -0.002 0.000 1.141 78 K HN 0.115 nan 8.250 nan 0.000 0.434 79 L N 2.644 123.826 121.223 -0.068 0.000 2.325 79 L HA 0.551 4.891 4.340 -0.000 0.000 0.278 79 L C -0.376 176.434 176.870 -0.100 0.000 1.023 79 L CA -0.856 53.957 54.840 -0.045 0.000 0.811 79 L CB 1.094 43.053 42.059 -0.166 0.000 1.249 79 L HN 0.421 nan 8.230 nan 0.000 0.431 80 I N 3.336 123.856 120.570 -0.084 0.000 2.498 80 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 80 I C -0.644 175.248 176.117 -0.375 0.000 1.032 80 I CA -0.445 60.601 61.300 -0.423 0.000 1.073 80 I CB 2.454 39.890 38.000 -0.941 0.000 1.251 80 I HN 0.421 nan 8.210 nan 0.000 0.426 81 I N 5.252 125.612 120.570 -0.350 0.000 2.321 81 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 81 I C -1.027 174.964 176.117 -0.209 0.000 0.998 81 I CA -0.246 60.978 61.300 -0.127 0.000 1.227 81 I CB 0.781 38.787 38.000 0.010 0.000 1.368 81 I HN 0.418 nan 8.210 nan 0.000 0.466 82 W N 4.525 125.826 121.300 0.002 0.000 2.578 82 W HA 0.374 5.034 4.660 -0.000 0.000 0.346 82 W C -0.081 176.431 176.519 -0.012 0.000 1.075 82 W CA -0.693 56.637 57.345 -0.024 0.000 1.233 82 W CB 0.562 29.997 29.460 -0.041 0.000 1.358 82 W HN 0.288 nan 8.180 nan 0.000 0.574 83 D N 0.805 121.339 120.400 0.224 0.000 2.467 83 D HA 0.074 4.714 4.640 -0.000 0.000 0.220 83 D C 1.317 177.721 176.300 0.174 0.000 1.103 83 D CA -0.060 54.014 54.000 0.123 0.000 0.886 83 D CB 0.973 41.810 40.800 0.062 0.000 1.025 83 D HN 0.360 nan 8.370 nan 0.000 0.514 84 S N 3.467 119.275 115.700 0.180 0.000 2.442 84 S HA -0.208 4.262 4.470 -0.000 0.000 0.236 84 S C 1.478 176.295 174.600 0.362 0.000 1.007 84 S CA 0.634 58.980 58.200 0.243 0.000 0.965 84 S CB -0.399 63.016 63.200 0.359 0.000 0.773 84 S HN 0.474 nan 8.310 nan 0.000 0.504 85 Y N 2.764 123.133 120.300 0.116 0.000 2.286 85 Y HA 0.080 4.630 4.550 -0.000 0.000 0.293 85 Y C 3.065 178.997 175.900 0.053 0.000 1.124 85 Y CA 0.925 59.070 58.100 0.076 0.000 1.178 85 Y CB -1.208 37.290 38.460 0.064 0.000 1.010 85 Y HN 0.647 nan 8.280 nan 0.000 0.536 86 T N -6.721 107.967 114.554 0.223 0.000 2.971 86 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 86 T C 1.031 175.797 174.700 0.110 0.000 1.022 86 T CA 0.925 63.105 62.100 0.133 0.000 0.980 86 T CB 0.094 69.025 68.868 0.106 0.000 1.044 86 T HN 0.122 nan 8.240 nan 0.000 0.501 87 T N 1.269 115.906 114.554 0.139 0.000 5.983 87 T HA -0.134 4.216 4.350 -0.000 0.000 0.274 87 T C -0.099 174.720 174.700 0.199 0.000 2.195 87 T CA 0.714 62.906 62.100 0.154 0.000 3.709 87 T CB -1.674 67.250 68.868 0.094 0.000 0.873 87 T HN 0.555 nan 8.240 nan 0.000 1.045 88 N N 2.232 121.012 118.700 0.134 0.000 2.508 88 N HA 0.300 5.040 4.740 -0.000 0.000 0.264 88 N C 0.094 175.638 175.510 0.057 0.000 1.216 88 N CA 0.279 53.374 53.050 0.075 0.000 0.943 88 N CB 0.487 38.989 38.487 0.025 0.000 1.113 88 N HN 0.426 nan 8.380 nan 0.000 0.447 89 K N 0.852 121.210 120.400 -0.069 0.000 2.339 89 K HA 0.156 4.476 4.320 -0.000 0.000 0.286 89 K C 0.891 177.361 176.600 -0.217 0.000 1.050 89 K CA -0.374 55.766 56.287 -0.245 0.000 0.956 89 K CB 0.891 33.168 32.500 -0.372 0.000 0.990 89 K HN 0.231 nan 8.250 nan 0.000 0.475 90 V N 2.394 122.163 119.914 -0.242 0.000 2.535 90 V HA -0.086 4.034 4.120 -0.000 0.000 0.246 90 V C 0.218 175.927 176.094 -0.641 0.000 1.045 90 V CA 0.950 63.027 62.300 -0.371 0.000 1.058 90 V CB -0.584 31.076 31.823 -0.271 0.000 0.689 90 V HN 0.749 nan 8.190 nan 0.000 0.461 91 H N -1.946 117.008 119.070 -0.193 0.000 3.046 91 H HA 0.692 5.248 4.556 -0.000 0.000 0.363 91 H C -0.729 174.427 175.328 -0.288 0.000 1.203 91 H CA -0.044 55.882 56.048 -0.203 0.000 1.169 91 H CB 1.668 31.327 29.762 -0.172 0.000 1.851 91 H HN 0.206 nan 8.280 nan 0.000 0.546 92 A N 3.002 125.761 122.820 -0.102 0.000 2.340 92 A HA 0.541 4.861 4.320 -0.000 0.000 0.297 92 A C -0.922 176.571 177.584 -0.152 0.000 1.195 92 A CA -0.471 51.453 52.037 -0.188 0.000 0.769 92 A CB 0.080 18.956 19.000 -0.206 0.000 1.163 92 A HN 0.601 nan 8.150 nan 0.000 0.472 93 I N 4.528 124.979 120.570 -0.198 0.000 2.330 93 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 93 I C -2.408 173.588 176.117 -0.201 0.000 1.025 93 I CA -2.016 59.136 61.300 -0.247 0.000 1.197 93 I CB 1.969 39.687 38.000 -0.469 0.000 1.358 93 I HN 0.356 nan 8.210 nan 0.000 0.467 94 P HA 0.311 nan 4.420 nan 0.000 0.286 94 P C -0.683 176.592 177.300 -0.041 0.000 1.269 94 P CA -0.256 62.797 63.100 -0.078 0.000 0.787 94 P CB 0.747 32.414 31.700 -0.055 0.000 0.920 95 L N 3.370 124.576 121.223 -0.028 0.000 2.399 95 L HA 0.424 4.764 4.340 -0.000 0.000 0.265 95 L C 1.916 178.815 176.870 0.047 0.000 1.089 95 L CA -0.739 54.127 54.840 0.043 0.000 0.802 95 L CB 0.870 42.947 42.059 0.030 0.000 1.180 95 L HN 0.325 nan 8.230 nan 0.000 0.454 96 R N -0.178 120.371 120.500 0.083 0.000 2.115 96 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 96 R C 0.571 176.898 176.300 0.046 0.000 1.100 96 R CA 0.652 56.785 56.100 0.055 0.000 0.980 96 R CB 0.072 30.406 30.300 0.056 0.000 0.875 96 R HN 0.543 nan 8.270 nan 0.000 0.445 97 S N -0.744 114.994 115.700 0.063 0.000 2.454 97 S HA 0.192 4.662 4.470 -0.000 0.000 0.306 97 S C 0.581 175.185 174.600 0.008 0.000 1.100 97 S CA -0.752 57.498 58.200 0.083 0.000 1.087 97 S CB 1.785 65.082 63.200 0.163 0.000 1.019 97 S HN 0.097 nan 8.310 nan 0.000 0.480 98 S N 3.410 119.020 115.700 -0.150 0.000 2.507 98 S HA -0.027 4.442 4.470 -0.000 0.000 0.235 98 S C 0.232 174.653 174.600 -0.298 0.000 0.988 98 S CA 0.661 58.659 58.200 -0.336 0.000 0.944 98 S CB -0.206 62.620 63.200 -0.623 0.000 0.762 98 S HN 0.874 nan 8.310 nan 0.000 0.526 99 W N 1.754 123.054 121.300 0.000 0.000 3.213 99 W HA 0.479 5.139 4.660 -0.000 0.000 0.430 99 W C 0.318 176.823 176.519 -0.023 0.000 0.975 99 W CA -0.663 56.672 57.345 -0.017 0.000 2.015 99 W CB -0.337 29.100 29.460 -0.039 0.000 1.047 99 W HN -0.082 nan 8.180 nan 0.000 0.797 100 V N 2.342 122.354 119.914 0.163 0.000 2.763 100 V HA -0.045 4.075 4.120 -0.000 0.000 0.306 100 V C 0.715 176.874 176.094 0.108 0.000 1.059 100 V CA 1.006 63.380 62.300 0.123 0.000 1.138 100 V CB 1.372 33.252 31.823 0.094 0.000 0.940 100 V HN 0.416 nan 8.190 nan 0.000 0.489 101 M N 3.852 123.473 119.600 0.035 0.000 2.279 101 M HA 0.269 4.749 4.480 -0.000 0.000 0.299 101 M C 0.303 176.628 176.300 0.042 0.000 0.970 101 M CA 0.247 55.509 55.300 -0.064 0.000 1.065 101 M CB 1.115 33.623 32.600 -0.153 0.000 1.669 101 M HN 0.745 nan 8.290 nan 0.000 0.582 102 T N -0.210 114.383 114.554 0.065 0.000 2.840 102 T HA 0.593 4.943 4.350 -0.000 0.000 0.317 102 T C -2.031 172.707 174.700 0.065 0.000 1.401 102 T CA -0.689 61.450 62.100 0.064 0.000 1.028 102 T CB 1.525 70.415 68.868 0.037 0.000 1.317 102 T HN 0.386 nan 8.240 nan 0.000 0.495 103 C N 1.521 120.863 119.300 0.069 0.000 3.239 103 C HA 1.026 5.486 4.460 -0.000 0.000 0.329 103 C C -0.789 174.269 174.990 0.113 0.000 1.252 103 C CA -0.581 58.491 59.018 0.089 0.000 1.323 103 C CB 0.514 28.315 27.740 0.100 0.000 1.663 103 C HN 1.294 nan 8.230 nan 0.000 0.487 104 A N 1.192 124.120 122.820 0.181 0.000 2.515 104 A HA 0.818 5.137 4.320 -0.000 0.000 0.298 104 A C -2.038 175.877 177.584 0.551 0.000 1.059 104 A CA -0.349 51.878 52.037 0.317 0.000 0.698 104 A CB 1.338 20.447 19.000 0.180 0.000 1.289 104 A HN 1.248 nan 8.150 nan 0.000 0.404 105 Y N 1.233 121.930 120.300 0.662 0.000 2.352 105 Y HA 0.590 5.140 4.550 -0.000 0.000 0.339 105 Y C 0.573 176.662 175.900 0.314 0.000 0.992 105 Y CA -0.640 57.691 58.100 0.384 0.000 1.100 105 Y CB 1.611 40.209 38.460 0.230 0.000 1.192 105 Y HN 0.971 nan 8.280 nan 0.000 0.458 106 A N 7.655 130.595 122.820 0.200 0.000 2.425 106 A HA 0.333 4.653 4.320 -0.000 0.000 0.249 106 A C -1.673 175.947 177.584 0.061 0.000 1.084 106 A CA -1.214 50.681 52.037 -0.236 0.000 0.781 106 A CB 0.045 18.489 19.000 -0.927 0.000 1.019 106 A HN 0.699 nan 8.150 nan 0.000 0.490 107 P HA -0.268 nan 4.420 nan 0.000 0.218 107 P C 1.733 179.044 177.300 0.018 0.000 1.152 107 P CA 2.350 65.485 63.100 0.058 0.000 0.857 107 P CB -0.023 31.727 31.700 0.083 0.000 0.787 108 S N -2.103 113.610 115.700 0.021 0.000 2.402 108 S HA 0.016 4.486 4.470 -0.000 0.000 0.229 108 S C 1.937 176.552 174.600 0.024 0.000 1.021 108 S CA 1.323 59.538 58.200 0.027 0.000 0.974 108 S CB -1.436 61.795 63.200 0.051 0.000 0.800 108 S HN 0.344 nan 8.310 nan 0.000 0.484 109 G N 1.766 110.604 108.800 0.063 0.000 2.217 109 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.246 109 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.246 109 G C 0.756 175.752 174.900 0.161 0.000 0.990 109 G CA 0.310 45.500 45.100 0.150 0.000 0.627 109 G HN 0.516 nan 8.290 nan 0.000 0.522 110 N N -0.282 118.429 118.700 0.019 0.000 2.494 110 N HA 0.139 4.879 4.740 -0.000 0.000 0.182 110 N C -0.034 175.188 175.510 -0.480 0.000 1.076 110 N CA 1.051 53.969 53.050 -0.220 0.000 0.908 110 N CB 0.043 38.362 38.487 -0.279 0.000 0.967 110 N HN 0.580 nan 8.380 nan 0.000 0.449 111 Y N -1.069 119.189 120.300 -0.070 0.000 2.544 111 Y HA 0.421 4.971 4.550 -0.000 0.000 0.342 111 Y C -0.108 175.709 175.900 -0.139 0.000 1.062 111 Y CA -1.354 56.672 58.100 -0.123 0.000 1.023 111 Y CB 1.782 40.103 38.460 -0.232 0.000 1.308 111 Y HN -0.271 nan 8.280 nan 0.000 0.457 112 V N -0.668 119.352 119.914 0.176 0.000 3.074 112 V HA 1.074 5.194 4.120 -0.000 0.000 0.314 112 V C -0.881 175.463 176.094 0.418 0.000 1.117 112 V CA -1.067 61.351 62.300 0.196 0.000 1.014 112 V CB 1.611 33.361 31.823 -0.122 0.000 1.057 112 V HN 1.023 nan 8.190 nan 0.000 0.438 113 A N 1.067 124.120 122.820 0.388 0.000 2.454 113 A HA 1.044 5.364 4.320 -0.000 0.000 0.302 113 A C -0.306 177.359 177.584 0.135 0.000 1.079 113 A CA -0.003 52.174 52.037 0.233 0.000 0.731 113 A CB 1.500 20.504 19.000 0.007 0.000 1.299 113 A HN 2.667 nan 8.150 nan 0.000 0.413 114 C N -1.163 118.198 119.300 0.101 0.000 3.275 114 C HA 1.043 5.503 4.460 -0.000 0.000 0.340 114 C C 0.077 175.101 174.990 0.058 0.000 1.366 114 C CA 0.076 59.138 59.018 0.074 0.000 1.227 114 C CB 1.111 28.899 27.740 0.080 0.000 1.512 114 C HN 2.703 nan 8.230 nan 0.000 0.461 115 G N -0.811 108.022 108.800 0.056 0.000 2.315 115 G HA2 0.841 4.801 3.960 -0.000 0.000 0.294 115 G HA3 0.841 4.801 3.960 -0.000 0.000 0.294 115 G C -0.504 174.437 174.900 0.068 0.000 1.300 115 G CA 0.387 45.523 45.100 0.060 0.000 0.843 115 G HN 2.588 nan 8.290 nan 0.000 0.527 116 G N -1.824 107.026 108.800 0.083 0.000 2.818 116 G HA2 0.421 4.381 3.960 -0.000 0.000 0.109 116 G HA3 0.421 4.381 3.960 -0.000 0.000 0.109 116 G C 0.849 175.805 174.900 0.093 0.000 1.206 116 G CA 0.117 45.264 45.100 0.079 0.000 1.243 116 G HN 1.014 nan 8.290 nan 0.000 0.609 117 L N 2.096 123.353 121.223 0.056 0.000 2.353 117 L HA 0.019 4.359 4.340 -0.000 0.000 0.220 117 L C 2.471 179.346 176.870 0.008 0.000 1.133 117 L CA 1.659 56.480 54.840 -0.032 0.000 0.798 117 L CB -0.546 41.328 42.059 -0.309 0.000 0.922 117 L HN 0.670 nan 8.230 nan 0.000 0.445 118 D N -0.512 119.938 120.400 0.082 0.000 2.309 118 D HA -0.252 4.388 4.640 -0.000 0.000 0.212 118 D C 0.579 176.917 176.300 0.063 0.000 0.968 118 D CA 0.721 54.768 54.000 0.079 0.000 0.882 118 D CB -0.453 40.407 40.800 0.100 0.000 0.918 118 D HN 0.264 nan 8.370 nan 0.000 0.503 119 N N -0.773 117.972 118.700 0.075 0.000 2.782 119 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 119 N C -0.763 174.802 175.510 0.092 0.000 1.101 119 N CA 0.731 53.833 53.050 0.087 0.000 0.764 119 N CB -1.750 36.786 38.487 0.082 0.000 1.122 119 N HN 0.492 nan 8.380 nan 0.000 0.561 120 I N 0.199 120.798 120.570 0.048 0.000 2.439 120 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 120 I C 0.198 176.279 176.117 -0.060 0.000 1.021 120 I CA -0.772 60.519 61.300 -0.016 0.000 1.091 120 I CB 1.927 39.915 38.000 -0.019 0.000 1.242 120 I HN 0.102 nan 8.210 nan 0.000 0.439 121 C N 5.859 125.060 119.300 -0.165 0.000 2.627 121 C HA 0.410 4.870 4.460 -0.000 0.000 0.404 121 C C 0.630 175.482 174.990 -0.231 0.000 1.340 121 C CA -0.047 58.840 59.018 -0.219 0.000 1.758 121 C CB -0.958 26.549 27.740 -0.388 0.000 2.501 121 C HN 0.758 nan 8.230 nan 0.000 0.588 122 S N 7.398 123.034 115.700 -0.106 0.000 2.498 122 S HA 0.592 5.062 4.470 -0.000 0.000 0.317 122 S C -0.623 173.963 174.600 -0.024 0.000 1.090 122 S CA -0.608 57.537 58.200 -0.091 0.000 1.089 122 S CB 0.853 64.045 63.200 -0.013 0.000 0.997 122 S HN 0.615 nan 8.310 nan 0.000 0.470 123 I N 3.135 123.642 120.570 -0.105 0.000 2.353 123 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 123 I C -0.721 175.373 176.117 -0.038 0.000 0.992 123 I CA -1.095 60.230 61.300 0.042 0.000 1.268 123 I CB 0.203 38.211 38.000 0.012 0.000 1.387 123 I HN 0.606 nan 8.210 nan 0.000 0.478 124 Y N 3.892 124.286 120.300 0.156 0.000 2.341 124 Y HA 0.292 4.842 4.550 -0.000 0.000 0.338 124 Y C 0.611 176.595 175.900 0.139 0.000 0.965 124 Y CA -0.578 57.577 58.100 0.092 0.000 1.108 124 Y CB 1.466 39.920 38.460 -0.008 0.000 1.180 124 Y HN 0.531 nan 8.280 nan 0.000 0.458 125 N N 3.820 122.619 118.700 0.164 0.000 2.408 125 N HA 0.226 4.966 4.740 -0.000 0.000 0.257 125 N C 0.163 175.557 175.510 -0.194 0.000 1.064 125 N CA -0.098 52.889 53.050 -0.105 0.000 0.952 125 N CB 0.583 39.058 38.487 -0.020 0.000 1.093 125 N HN 0.760 nan 8.380 nan 0.000 0.490 126 L N 2.837 123.868 121.223 -0.319 0.000 2.567 126 L HA 0.158 4.498 4.340 -0.000 0.000 0.225 126 L C 0.346 177.115 176.870 -0.169 0.000 1.119 126 L CA 0.489 55.183 54.840 -0.244 0.000 0.871 126 L CB -0.008 41.945 42.059 -0.176 0.000 1.036 126 L HN 0.522 nan 8.230 nan 0.000 0.459 127 K N 0.918 121.208 120.400 -0.183 0.000 3.098 127 K HA 0.222 4.542 4.320 -0.000 0.000 0.170 127 K C 0.019 176.565 176.600 -0.091 0.000 1.106 127 K CA -0.113 56.114 56.287 -0.101 0.000 0.864 127 K CB 0.964 33.412 32.500 -0.086 0.000 1.047 127 K HN 0.019 nan 8.250 nan 0.000 0.609 128 T N -1.588 112.923 114.554 -0.073 0.000 2.667 128 T HA 0.155 4.505 4.350 -0.000 0.000 0.305 128 T C 1.398 176.081 174.700 -0.027 0.000 1.022 128 T CA -0.409 61.662 62.100 -0.048 0.000 0.995 128 T CB 1.089 69.937 68.868 -0.035 0.000 1.026 128 T HN 0.318 nan 8.240 nan 0.000 0.527 129 R N 0.562 121.052 120.500 -0.016 0.000 2.189 129 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 129 R C 1.358 177.654 176.300 -0.007 0.000 1.092 129 R CA 1.164 57.259 56.100 -0.008 0.000 0.989 129 R CB -0.143 30.156 30.300 -0.002 0.000 0.876 129 R HN 0.768 nan 8.270 nan 0.000 0.457 130 E N -0.182 120.013 120.200 -0.009 0.000 2.558 130 E HA 0.153 4.503 4.350 -0.000 0.000 0.205 130 E C 0.405 177.001 176.600 -0.006 0.000 1.006 130 E CA 0.096 56.493 56.400 -0.006 0.000 0.961 130 E CB 0.977 30.674 29.700 -0.006 0.000 1.044 130 E HN 0.356 nan 8.360 nan 0.000 0.465 131 G N 2.058 110.853 108.800 -0.007 0.000 2.258 131 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.274 131 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.274 131 G C -0.021 174.880 174.900 0.001 0.000 1.021 131 G CA 0.336 45.436 45.100 -0.001 0.000 0.798 131 G HN 0.223 nan 8.290 nan 0.000 0.507 132 N N -1.329 117.362 118.700 -0.015 0.000 2.471 132 N HA 0.621 5.361 4.740 -0.000 0.000 0.288 132 N C -0.170 175.304 175.510 -0.059 0.000 1.220 132 N CA -0.447 52.589 53.050 -0.023 0.000 0.893 132 N CB 1.992 40.470 38.487 -0.014 0.000 1.256 132 N HN 0.026 nan 8.380 nan 0.000 0.534 133 V N 1.866 121.733 119.914 -0.078 0.000 2.347 133 V HA 0.513 4.633 4.120 -0.000 0.000 0.280 133 V C 0.158 176.264 176.094 0.019 0.000 1.021 133 V CA -0.403 61.835 62.300 -0.104 0.000 0.847 133 V CB 0.501 32.177 31.823 -0.246 0.000 0.990 133 V HN 0.507 nan 8.190 nan 0.000 0.444 134 R N 2.635 123.167 120.500 0.052 0.000 2.774 134 R HA 0.642 4.982 4.340 -0.000 0.000 0.272 134 R C -1.460 174.795 176.300 -0.075 0.000 1.000 134 R CA -0.997 55.122 56.100 0.031 0.000 0.906 134 R CB 2.552 32.845 30.300 -0.011 0.000 1.227 134 R HN 0.412 nan 8.270 nan 0.000 0.468 135 V N 2.298 122.065 119.914 -0.244 0.000 2.439 135 V HA -0.013 4.107 4.120 -0.000 0.000 0.271 135 V C 1.325 177.295 176.094 -0.208 0.000 1.040 135 V CA 0.498 62.520 62.300 -0.463 0.000 1.002 135 V CB 1.091 32.629 31.823 -0.475 0.000 1.000 135 V HN 1.018 nan 8.190 nan 0.000 0.477 136 S N 4.181 119.798 115.700 -0.138 0.000 2.501 136 S HA 0.237 4.707 4.470 -0.000 0.000 0.220 136 S C 0.692 175.248 174.600 -0.073 0.000 0.997 136 S CA -0.180 57.997 58.200 -0.038 0.000 0.919 136 S CB 0.221 63.476 63.200 0.091 0.000 0.778 136 S HN 0.647 nan 8.310 nan 0.000 0.523 137 R N 0.771 121.192 120.500 -0.131 0.000 2.764 137 R HA 0.300 4.640 4.340 -0.000 0.000 0.250 137 R C -2.401 173.795 176.300 -0.174 0.000 1.122 137 R CA -0.102 55.920 56.100 -0.131 0.000 1.022 137 R CB 0.987 31.216 30.300 -0.118 0.000 1.266 137 R HN 0.277 nan 8.270 nan 0.000 0.454 138 E N 4.869 124.977 120.200 -0.153 0.000 2.092 138 E HA 0.306 4.656 4.350 -0.000 0.000 0.271 138 E C -0.459 176.022 176.600 -0.198 0.000 0.919 138 E CA -0.583 55.719 56.400 -0.164 0.000 0.760 138 E CB 1.337 30.971 29.700 -0.110 0.000 1.106 138 E HN 0.387 nan 8.360 nan 0.000 0.408 139 L N 3.230 124.247 121.223 -0.344 0.000 2.334 139 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 139 L C 0.322 176.938 176.870 -0.424 0.000 1.108 139 L CA -0.471 54.033 54.840 -0.559 0.000 0.875 139 L CB 0.374 41.677 42.059 -1.260 0.000 1.246 139 L HN 0.480 nan 8.230 nan 0.000 0.439 140 A N 1.964 124.730 122.820 -0.090 0.000 2.279 140 A HA 0.854 5.174 4.320 -0.000 0.000 0.303 140 A C 0.965 178.711 177.584 0.270 0.000 1.108 140 A CA 0.501 52.577 52.037 0.065 0.000 0.830 140 A CB 1.240 20.268 19.000 0.046 0.000 1.106 140 A HN 0.847 nan 8.150 nan 0.000 0.493 141 G N -0.680 108.252 108.800 0.220 0.000 3.345 141 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.199 141 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.199 141 G C 0.183 175.133 174.900 0.083 0.000 1.057 141 G CA -0.163 45.025 45.100 0.147 0.000 0.865 141 G HN 0.824 nan 8.290 nan 0.000 0.449 142 H N 1.785 120.987 119.070 0.219 0.000 2.897 142 H HA 0.372 4.928 4.556 -0.000 0.000 0.347 142 H C 1.562 176.920 175.328 0.049 0.000 1.068 142 H CA 1.373 57.488 56.048 0.112 0.000 1.426 142 H CB 1.526 31.362 29.762 0.124 0.000 1.410 142 H HN 0.347 nan 8.280 nan 0.000 0.597 143 T N 0.250 114.901 114.554 0.162 0.000 3.186 143 T HA 0.383 4.733 4.350 -0.000 0.000 0.257 143 T C 0.794 175.506 174.700 0.020 0.000 1.029 143 T CA -0.017 62.124 62.100 0.068 0.000 0.916 143 T CB 0.074 68.965 68.868 0.038 0.000 1.041 143 T HN 0.614 nan 8.240 nan 0.000 0.562 144 G N 0.721 109.518 108.800 -0.004 0.000 2.682 144 G HA2 0.531 4.491 3.960 -0.000 0.000 0.290 144 G HA3 0.531 4.491 3.960 -0.000 0.000 0.290 144 G C -1.184 173.635 174.900 -0.135 0.000 1.425 144 G CA -1.249 43.777 45.100 -0.124 0.000 0.807 144 G HN 0.394 nan 8.290 nan 0.000 0.482 145 Y N -0.513 119.738 120.300 -0.082 0.000 2.497 145 Y HA 0.579 5.129 4.550 -0.000 0.000 0.334 145 Y C 0.295 176.123 175.900 -0.121 0.000 1.199 145 Y CA -1.476 56.572 58.100 -0.087 0.000 1.425 145 Y CB 0.547 38.950 38.460 -0.096 0.000 1.291 145 Y HN 0.335 nan 8.280 nan 0.000 0.562 146 L N 4.097 125.396 121.223 0.128 0.000 2.433 146 L HA 0.147 4.487 4.340 -0.000 0.000 0.275 146 L C 0.997 177.958 176.870 0.153 0.000 1.128 146 L CA 0.870 55.740 54.840 0.050 0.000 0.875 146 L CB 0.513 42.598 42.059 0.043 0.000 1.171 146 L HN 0.964 nan 8.230 nan 0.000 0.463 147 S N 2.480 118.246 115.700 0.110 0.000 2.483 147 S HA 0.178 4.648 4.470 -0.000 0.000 0.221 147 S C 0.526 175.158 174.600 0.054 0.000 1.030 147 S CA 0.099 58.383 58.200 0.141 0.000 0.925 147 S CB -0.061 63.239 63.200 0.167 0.000 0.795 147 S HN 0.657 nan 8.310 nan 0.000 0.511 148 C N 0.803 120.116 119.300 0.021 0.000 3.289 148 C HA 0.673 5.133 4.460 -0.000 0.000 0.354 148 C C -1.616 173.357 174.990 -0.028 0.000 1.201 148 C CA -0.603 58.416 59.018 0.001 0.000 1.199 148 C CB 0.710 28.456 27.740 0.011 0.000 1.511 148 C HN 0.987 nan 8.230 nan 0.000 0.506 149 C N 4.281 123.544 119.300 -0.062 0.000 3.239 149 C HA 0.963 5.423 4.460 -0.000 0.000 0.329 149 C C -1.428 173.476 174.990 -0.143 0.000 1.252 149 C CA -0.605 58.346 59.018 -0.112 0.000 1.323 149 C CB 1.851 29.501 27.740 -0.149 0.000 1.663 149 C HN 1.086 nan 8.230 nan 0.000 0.487 150 R N 1.162 121.564 120.500 -0.163 0.000 2.548 150 R HA 0.511 4.851 4.340 -0.000 0.000 0.280 150 R C -1.518 174.743 176.300 -0.065 0.000 1.061 150 R CA -0.481 55.573 56.100 -0.076 0.000 0.915 150 R CB 1.487 31.776 30.300 -0.018 0.000 1.210 150 R HN 0.844 nan 8.270 nan 0.000 0.442 151 F N 2.479 122.475 119.950 0.077 0.000 2.418 151 F HA 0.162 4.689 4.527 -0.000 0.000 0.341 151 F C 1.998 177.846 175.800 0.081 0.000 1.120 151 F CA -0.110 57.938 58.000 0.080 0.000 1.232 151 F CB 0.772 39.843 39.000 0.119 0.000 1.175 151 F HN 0.319 nan 8.300 nan 0.000 0.569 152 L N 0.309 121.688 121.223 0.261 0.000 2.253 152 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 152 L C -0.264 176.717 176.870 0.184 0.000 1.078 152 L CA 0.515 55.466 54.840 0.184 0.000 0.805 152 L CB -0.432 41.703 42.059 0.126 0.000 0.963 152 L HN 0.700 nan 8.230 nan 0.000 0.459 153 D N -3.810 116.719 120.400 0.215 0.000 2.851 153 D HA 0.072 4.712 4.640 -0.000 0.000 0.339 153 D C -0.096 176.295 176.300 0.152 0.000 1.347 153 D CA -0.593 53.494 54.000 0.146 0.000 0.888 153 D CB 0.367 41.231 40.800 0.106 0.000 1.431 153 D HN -0.334 nan 8.370 nan 0.000 0.509 154 D N -1.228 119.212 120.400 0.068 0.000 2.178 154 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 154 D C 0.661 176.946 176.300 -0.026 0.000 0.980 154 D CA 1.162 55.153 54.000 -0.016 0.000 0.842 154 D CB -0.163 40.663 40.800 0.043 0.000 0.948 154 D HN 0.364 nan 8.370 nan 0.000 0.472 155 N N -0.478 118.249 118.700 0.047 0.000 2.234 155 N HA 0.106 4.846 4.740 -0.000 0.000 0.227 155 N C -0.976 174.583 175.510 0.082 0.000 1.151 155 N CA 0.001 53.072 53.050 0.036 0.000 0.865 155 N CB 0.503 39.006 38.487 0.027 0.000 1.066 155 N HN 0.008 nan 8.380 nan 0.000 0.515 156 Q N 0.370 120.253 119.800 0.138 0.000 2.309 156 Q HA 0.438 4.778 4.340 -0.000 0.000 0.273 156 Q C -1.651 174.415 176.000 0.110 0.000 1.040 156 Q CA -0.560 55.318 55.803 0.125 0.000 0.834 156 Q CB 2.977 31.782 28.738 0.111 0.000 1.345 156 Q HN 0.165 nan 8.270 nan 0.000 0.414 157 I N 1.192 121.786 120.570 0.040 0.000 2.752 157 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 157 I C -1.512 174.630 176.117 0.042 0.000 1.219 157 I CA -0.979 60.253 61.300 -0.113 0.000 1.030 157 I CB 2.111 39.835 38.000 -0.461 0.000 1.259 157 I HN 0.395 nan 8.210 nan 0.000 0.423 158 V N 4.406 124.280 119.914 -0.066 0.000 2.483 158 V HA 0.660 4.779 4.120 -0.000 0.000 0.295 158 V C 0.047 176.120 176.094 -0.035 0.000 1.035 158 V CA -0.405 61.842 62.300 -0.089 0.000 0.896 158 V CB 1.478 33.033 31.823 -0.447 0.000 0.986 158 V HN 0.808 nan 8.190 nan 0.000 0.447 159 T N 0.317 114.956 114.554 0.141 0.000 2.893 159 T HA 0.750 5.100 4.350 -0.000 0.000 0.291 159 T C -0.306 174.481 174.700 0.145 0.000 1.028 159 T CA -0.616 61.596 62.100 0.186 0.000 0.995 159 T CB 1.818 70.966 68.868 0.466 0.000 1.051 159 T HN 0.863 nan 8.240 nan 0.000 0.470 160 S N 1.057 116.775 115.700 0.030 0.000 2.532 160 S HA 0.822 5.292 4.470 -0.000 0.000 0.301 160 S C -0.393 174.085 174.600 -0.202 0.000 1.083 160 S CA -0.760 57.419 58.200 -0.034 0.000 1.025 160 S CB 1.724 64.926 63.200 0.003 0.000 1.056 160 S HN 0.997 nan 8.310 nan 0.000 0.494 161 S N 0.308 115.809 115.700 -0.331 0.000 2.627 161 S HA 0.702 5.172 4.470 -0.000 0.000 0.283 161 S C 0.886 175.173 174.600 -0.522 0.000 1.127 161 S CA -0.222 57.650 58.200 -0.546 0.000 0.863 161 S CB 1.150 63.764 63.200 -0.976 0.000 1.121 161 S HN 1.128 nan 8.310 nan 0.000 0.479 162 G N 0.736 108.990 108.800 -0.910 0.000 2.813 162 G HA2 0.012 3.972 3.960 -0.000 0.000 0.209 162 G HA3 0.012 3.972 3.960 -0.000 0.000 0.209 162 G C 0.663 175.263 174.900 -0.500 0.000 1.150 162 G CA 0.686 45.158 45.100 -1.047 0.000 0.785 162 G HN 0.842 nan 8.290 nan 0.000 0.535 163 D N 0.102 120.290 120.400 -0.354 0.000 2.371 163 D HA -0.068 4.572 4.640 -0.000 0.000 0.221 163 D C 1.633 177.880 176.300 -0.088 0.000 0.986 163 D CA 1.444 55.350 54.000 -0.157 0.000 0.899 163 D CB -0.574 40.188 40.800 -0.064 0.000 0.902 163 D HN 0.452 nan 8.370 nan 0.000 0.530 164 T N -5.251 109.237 114.554 -0.109 0.000 5.503 164 T HA -0.221 4.129 4.350 -0.000 0.000 0.269 164 T C 0.342 175.089 174.700 0.079 0.000 2.213 164 T CA 1.005 63.100 62.100 -0.009 0.000 3.777 164 T CB -3.096 65.796 68.868 0.041 0.000 0.512 164 T HN 0.658 nan 8.240 nan 0.000 1.050 165 T N -0.670 113.913 114.554 0.048 0.000 2.943 165 T HA 0.761 5.111 4.350 -0.000 0.000 0.284 165 T C 0.578 175.346 174.700 0.113 0.000 1.015 165 T CA -0.330 61.829 62.100 0.098 0.000 1.042 165 T CB 1.820 70.754 68.868 0.110 0.000 1.055 165 T HN 0.599 nan 8.240 nan 0.000 0.500 166 C N 1.095 120.457 119.300 0.103 0.000 2.531 166 C HA 1.041 5.500 4.460 -0.000 0.000 0.369 166 C C 0.427 175.567 174.990 0.251 0.000 1.258 166 C CA -0.393 58.716 59.018 0.150 0.000 1.876 166 C CB 0.958 28.709 27.740 0.019 0.000 2.256 166 C HN 1.307 nan 8.230 nan 0.000 0.510 167 A N 0.565 123.534 122.820 0.249 0.000 2.594 167 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 167 A C -1.761 175.838 177.584 0.026 0.000 1.061 167 A CA -0.306 51.745 52.037 0.024 0.000 0.689 167 A CB 0.993 19.756 19.000 -0.396 0.000 1.280 167 A HN 0.918 nan 8.150 nan 0.000 0.406 168 L N 0.822 122.005 121.223 -0.066 0.000 2.317 168 L HA 0.951 5.290 4.340 -0.000 0.000 0.281 168 L C -1.550 175.180 176.870 -0.233 0.000 1.024 168 L CA -0.543 54.290 54.840 -0.011 0.000 0.810 168 L CB 0.762 42.902 42.059 0.134 0.000 1.240 168 L HN 0.669 nan 8.230 nan 0.000 0.427 169 W N 2.746 124.008 121.300 -0.062 0.000 2.706 169 W HA 0.439 5.099 4.660 -0.000 0.000 0.346 169 W C -0.383 176.104 176.519 -0.054 0.000 1.071 169 W CA -0.474 56.825 57.345 -0.076 0.000 1.206 169 W CB 1.024 30.424 29.460 -0.099 0.000 1.413 169 W HN 0.470 nan 8.180 nan 0.000 0.542 170 D N 2.675 123.182 120.400 0.178 0.000 2.359 170 D HA 0.199 4.839 4.640 -0.000 0.000 0.230 170 D C 0.969 177.341 176.300 0.119 0.000 1.118 170 D CA -0.040 54.027 54.000 0.111 0.000 0.844 170 D CB 0.935 41.769 40.800 0.057 0.000 1.059 170 D HN 0.415 nan 8.370 nan 0.000 0.493 171 I N 2.721 123.336 120.570 0.074 0.000 2.226 171 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 171 I C 2.143 178.261 176.117 0.002 0.000 1.100 171 I CA 0.808 62.116 61.300 0.014 0.000 1.374 171 I CB -0.015 37.961 38.000 -0.040 0.000 1.057 171 I HN 0.424 nan 8.210 nan 0.000 0.413 172 E N 1.087 121.291 120.200 0.007 0.000 2.077 172 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 172 E C 2.124 178.733 176.600 0.014 0.000 0.989 172 E CA 2.310 58.713 56.400 0.005 0.000 0.800 172 E CB -0.143 29.563 29.700 0.010 0.000 0.746 172 E HN 0.530 nan 8.360 nan 0.000 0.452 173 T N -3.677 110.894 114.554 0.027 0.000 3.054 173 T HA 0.166 4.516 4.350 -0.000 0.000 0.259 173 T C 1.571 176.300 174.700 0.048 0.000 1.092 173 T CA 0.771 62.889 62.100 0.030 0.000 1.121 173 T CB -0.086 68.797 68.868 0.025 0.000 0.912 173 T HN 0.390 nan 8.240 nan 0.000 0.489 174 G N 1.190 110.036 108.800 0.078 0.000 2.153 174 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.252 174 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.252 174 G C -0.209 174.842 174.900 0.252 0.000 0.994 174 G CA 0.111 45.285 45.100 0.122 0.000 0.698 174 G HN 0.677 nan 8.290 nan 0.000 0.521 175 Q N -0.309 119.609 119.800 0.197 0.000 2.306 175 Q HA 0.416 4.756 4.340 -0.000 0.000 0.265 175 Q C 0.249 176.196 176.000 -0.089 0.000 1.022 175 Q CA -0.627 55.225 55.803 0.081 0.000 0.853 175 Q CB 1.170 29.901 28.738 -0.011 0.000 1.327 175 Q HN 0.564 nan 8.270 nan 0.000 0.449 176 Q N 1.136 120.636 119.800 -0.501 0.000 2.257 176 Q HA 0.023 4.363 4.340 -0.000 0.000 0.273 176 Q C 0.746 176.493 176.000 -0.421 0.000 1.153 176 Q CA 0.266 55.584 55.803 -0.809 0.000 0.922 176 Q CB 0.398 28.549 28.738 -0.979 0.000 1.242 176 Q HN 0.596 nan 8.270 nan 0.000 0.409 177 T N 1.374 115.742 114.554 -0.311 0.000 2.622 177 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 177 T C 0.516 175.054 174.700 -0.270 0.000 1.047 177 T CA 1.296 63.272 62.100 -0.207 0.000 1.159 177 T CB 0.226 69.024 68.868 -0.117 0.000 0.863 177 T HN 0.488 nan 8.240 nan 0.000 0.422 178 T N 1.639 115.975 114.554 -0.363 0.000 2.886 178 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 178 T C -0.677 173.601 174.700 -0.703 0.000 1.012 178 T CA -0.633 61.160 62.100 -0.512 0.000 0.982 178 T CB 2.071 70.594 68.868 -0.575 0.000 1.018 178 T HN -0.019 nan 8.240 nan 0.000 0.451 179 T N 2.714 116.868 114.554 -0.667 0.000 2.824 179 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 179 T C -0.757 173.519 174.700 -0.707 0.000 0.995 179 T CA -0.437 61.317 62.100 -0.577 0.000 1.009 179 T CB 0.295 68.957 68.868 -0.342 0.000 0.955 179 T HN 0.396 nan 8.240 nan 0.000 0.452 180 F N 2.855 122.621 119.950 -0.308 0.000 2.310 180 F HA 0.308 4.835 4.527 -0.000 0.000 0.365 180 F C 1.257 176.811 175.800 -0.410 0.000 1.080 180 F CA -1.046 56.619 58.000 -0.559 0.000 1.187 180 F CB 0.398 38.641 39.000 -1.261 0.000 1.465 180 F HN 0.454 nan 8.300 nan 0.000 0.496 181 T N -1.676 112.890 114.554 0.019 0.000 2.909 181 T HA 0.743 5.093 4.350 -0.000 0.000 0.286 181 T C 0.812 175.701 174.700 0.315 0.000 1.002 181 T CA 0.049 62.225 62.100 0.127 0.000 1.074 181 T CB 1.939 70.843 68.868 0.061 0.000 0.984 181 T HN 0.732 nan 8.240 nan 0.000 0.495 182 G N 0.390 109.356 108.800 0.276 0.000 3.819 182 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.210 182 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.210 182 G C 0.008 174.986 174.900 0.128 0.000 1.018 182 G CA -0.607 44.615 45.100 0.203 0.000 0.882 182 G HN 0.826 nan 8.290 nan 0.000 0.377 183 H N 1.814 121.032 119.070 0.247 0.000 2.897 183 H HA 0.332 4.888 4.556 -0.000 0.000 0.347 183 H C 1.511 176.892 175.328 0.089 0.000 1.068 183 H CA 1.458 57.597 56.048 0.152 0.000 1.426 183 H CB 1.557 31.421 29.762 0.170 0.000 1.410 183 H HN 0.345 nan 8.280 nan 0.000 0.597 184 T N 0.254 114.934 114.554 0.210 0.000 3.134 184 T HA 0.378 4.728 4.350 -0.000 0.000 0.260 184 T C 0.774 175.524 174.700 0.084 0.000 1.027 184 T CA -0.002 62.167 62.100 0.114 0.000 0.913 184 T CB 0.178 69.093 68.868 0.078 0.000 1.046 184 T HN 0.622 nan 8.240 nan 0.000 0.553 185 G N -0.060 108.790 108.800 0.083 0.000 2.684 185 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 185 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 185 G C -1.915 172.961 174.900 -0.041 0.000 1.425 185 G CA -0.940 44.170 45.100 0.018 0.000 0.822 185 G HN 0.076 nan 8.290 nan 0.000 0.482 186 D N 0.578 120.943 120.400 -0.058 0.000 2.581 186 D HA 0.195 4.835 4.640 -0.000 0.000 0.238 186 D C 0.925 177.143 176.300 -0.137 0.000 1.145 186 D CA 0.438 54.370 54.000 -0.113 0.000 0.866 186 D CB 1.019 41.798 40.800 -0.035 0.000 1.151 186 D HN 0.194 nan 8.370 nan 0.000 0.500 187 V N 3.642 123.452 119.914 -0.174 0.000 2.614 187 V HA 0.090 4.210 4.120 -0.000 0.000 0.291 187 V C 1.231 177.279 176.094 -0.076 0.000 1.049 187 V CA -0.213 61.983 62.300 -0.173 0.000 1.038 187 V CB 1.365 33.128 31.823 -0.100 0.000 0.980 187 V HN 0.498 nan 8.190 nan 0.000 0.481 188 M N 1.589 121.166 119.600 -0.040 0.000 2.447 188 M HA 0.268 4.748 4.480 -0.000 0.000 0.255 188 M C 0.345 176.661 176.300 0.027 0.000 1.289 188 M CA 0.488 55.802 55.300 0.023 0.000 1.128 188 M CB 0.639 33.246 32.600 0.013 0.000 1.540 188 M HN 0.660 nan 8.290 nan 0.000 0.557 189 S N 1.269 116.983 115.700 0.024 0.000 2.579 189 S HA 0.840 5.310 4.470 -0.000 0.000 0.272 189 S C -0.967 173.684 174.600 0.084 0.000 1.141 189 S CA -0.937 57.290 58.200 0.046 0.000 0.843 189 S CB 2.820 66.046 63.200 0.044 0.000 1.122 189 S HN 0.252 nan 8.310 nan 0.000 0.468 190 L N -0.901 120.382 121.223 0.100 0.000 2.393 190 L HA 1.039 5.378 4.340 -0.000 0.000 0.260 190 L C -0.538 176.431 176.870 0.164 0.000 1.002 190 L CA -0.599 54.349 54.840 0.180 0.000 0.818 190 L CB 1.883 44.036 42.059 0.157 0.000 1.369 190 L HN 0.624 nan 8.230 nan 0.000 0.412 191 S N 1.547 117.398 115.700 0.253 0.000 2.547 191 S HA 0.766 5.236 4.470 -0.000 0.000 0.281 191 S C -0.972 173.923 174.600 0.491 0.000 1.118 191 S CA -0.678 57.705 58.200 0.305 0.000 0.947 191 S CB 1.072 64.446 63.200 0.290 0.000 1.053 191 S HN 0.777 nan 8.310 nan 0.000 0.482 192 L N 3.663 125.116 121.223 0.383 0.000 2.326 192 L HA 0.624 4.964 4.340 -0.000 0.000 0.278 192 L C 0.912 177.881 176.870 0.165 0.000 1.092 192 L CA -0.735 54.292 54.840 0.310 0.000 0.810 192 L CB 1.159 43.318 42.059 0.166 0.000 1.153 192 L HN 0.875 nan 8.230 nan 0.000 0.439 193 A N 4.637 127.312 122.820 -0.241 0.000 2.407 193 A HA 0.320 4.640 4.320 -0.000 0.000 0.248 193 A C -1.444 175.983 177.584 -0.261 0.000 1.082 193 A CA -1.120 50.429 52.037 -0.813 0.000 0.785 193 A CB -0.041 18.384 19.000 -0.958 0.000 1.020 193 A HN 0.637 nan 8.150 nan 0.000 0.489 194 P HA -0.243 nan 4.420 nan 0.000 0.220 194 P C 0.557 177.841 177.300 -0.027 0.000 1.155 194 P CA 2.114 65.182 63.100 -0.054 0.000 0.880 194 P CB -0.041 31.633 31.700 -0.042 0.000 0.790 195 D N -2.475 117.897 120.400 -0.048 0.000 2.328 195 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 195 D C 0.352 176.662 176.300 0.017 0.000 1.072 195 D CA 0.983 54.979 54.000 -0.007 0.000 0.850 195 D CB -1.470 39.326 40.800 -0.006 0.000 0.922 195 D HN 0.221 nan 8.370 nan 0.000 0.516 196 T N -2.774 111.790 114.554 0.018 0.000 3.978 196 T HA -0.384 3.966 4.350 -0.000 0.000 0.339 196 T C 1.117 175.868 174.700 0.085 0.000 0.764 196 T CA 1.613 63.750 62.100 0.062 0.000 1.874 196 T CB -2.002 66.912 68.868 0.076 0.000 1.901 196 T HN 0.382 nan 8.240 nan 0.000 0.814 197 R N 0.181 120.720 120.500 0.066 0.000 2.075 197 R HA 0.554 4.894 4.340 -0.000 0.000 0.220 197 R C 1.060 177.445 176.300 0.141 0.000 1.118 197 R CA 0.983 57.137 56.100 0.091 0.000 0.986 197 R CB 0.142 30.477 30.300 0.059 0.000 0.884 197 R HN 0.717 nan 8.270 nan 0.000 0.439 198 L N -0.242 121.055 121.223 0.124 0.000 2.271 198 L HA 0.559 4.899 4.340 -0.000 0.000 0.265 198 L C -0.693 176.377 176.870 0.333 0.000 1.013 198 L CA -1.416 53.540 54.840 0.194 0.000 0.820 198 L CB 1.638 43.789 42.059 0.154 0.000 1.352 198 L HN 0.054 nan 8.230 nan 0.000 0.443 199 F N -0.616 119.470 119.950 0.227 0.000 2.686 199 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 199 F C -1.208 174.775 175.800 0.304 0.000 1.128 199 F CA -1.100 57.102 58.000 0.335 0.000 0.946 199 F CB 1.153 40.244 39.000 0.153 0.000 1.336 199 F HN 0.173 nan 8.300 nan 0.000 0.457 200 V N 0.277 120.306 119.914 0.193 0.000 2.815 200 V HA 0.939 5.059 4.120 -0.000 0.000 0.314 200 V C -0.548 175.585 176.094 0.065 0.000 1.064 200 V CA -0.366 61.787 62.300 -0.244 0.000 0.952 200 V CB 1.003 32.288 31.823 -0.897 0.000 1.020 200 V HN 1.282 nan 8.190 nan 0.000 0.439 201 S N 1.194 116.944 115.700 0.085 0.000 2.548 201 S HA 0.919 5.388 4.470 -0.000 0.000 0.286 201 S C -0.196 174.509 174.600 0.174 0.000 1.098 201 S CA -0.145 58.219 58.200 0.275 0.000 0.930 201 S CB 1.628 65.184 63.200 0.594 0.000 1.070 201 S HN 1.762 nan 8.310 nan 0.000 0.480 202 G N 0.126 108.976 108.800 0.084 0.000 2.530 202 G HA2 0.761 4.721 3.960 -0.000 0.000 0.316 202 G HA3 0.761 4.721 3.960 -0.000 0.000 0.316 202 G C -0.579 174.248 174.900 -0.121 0.000 1.298 202 G CA -0.631 44.479 45.100 0.017 0.000 0.948 202 G HN 1.156 nan 8.290 nan 0.000 0.486 203 A N 0.690 123.376 122.820 -0.224 0.000 2.437 203 A HA 0.591 4.910 4.320 -0.000 0.000 0.288 203 A C 0.864 178.371 177.584 -0.128 0.000 1.201 203 A CA -0.472 51.366 52.037 -0.332 0.000 0.795 203 A CB 0.865 19.384 19.000 -0.800 0.000 1.359 203 A HN 0.861 nan 8.150 nan 0.000 0.435 204 C N 0.466 119.712 119.300 -0.090 0.000 2.539 204 C HA 0.046 4.506 4.460 -0.000 0.000 0.271 204 C C 1.410 176.404 174.990 0.007 0.000 1.412 204 C CA 0.845 59.849 59.018 -0.023 0.000 1.729 204 C CB -1.882 25.857 27.740 -0.002 0.000 1.739 204 C HN 0.893 nan 8.230 nan 0.000 0.570 205 D N 0.419 120.831 120.400 0.018 0.000 2.349 205 D HA 0.221 4.861 4.640 -0.000 0.000 0.224 205 D C 1.330 177.680 176.300 0.083 0.000 1.029 205 D CA 0.844 54.885 54.000 0.068 0.000 0.879 205 D CB -0.304 40.570 40.800 0.123 0.000 0.906 205 D HN 0.332 nan 8.370 nan 0.000 0.528 206 A N -0.703 122.160 122.820 0.071 0.000 3.172 206 A HA -0.174 4.146 4.320 -0.000 0.000 0.263 206 A C 0.824 178.505 177.584 0.162 0.000 1.215 206 A CA 1.006 53.108 52.037 0.108 0.000 1.065 206 A CB -2.428 16.646 19.000 0.124 0.000 1.148 206 A HN 0.870 nan 8.150 nan 0.000 0.904 207 S N -0.956 114.840 115.700 0.160 0.000 2.621 207 S HA 0.905 5.375 4.470 -0.000 0.000 0.302 207 S C -0.130 174.607 174.600 0.228 0.000 1.093 207 S CA 0.198 58.504 58.200 0.176 0.000 1.017 207 S CB 2.079 65.356 63.200 0.129 0.000 1.077 207 S HN 2.048 nan 8.310 nan 0.000 0.517 208 A N 1.877 124.797 122.820 0.166 0.000 2.337 208 A HA 0.772 5.092 4.320 -0.000 0.000 0.329 208 A C -0.471 177.128 177.584 0.026 0.000 1.146 208 A CA -0.905 51.207 52.037 0.124 0.000 0.800 208 A CB 0.889 19.919 19.000 0.050 0.000 1.220 208 A HN 0.828 nan 8.150 nan 0.000 0.472 209 K N 1.079 121.393 120.400 -0.143 0.000 2.324 209 K HA 0.492 4.812 4.320 -0.000 0.000 0.253 209 K C -1.603 174.570 176.600 -0.712 0.000 0.932 209 K CA -0.721 55.244 56.287 -0.536 0.000 0.799 209 K CB 2.370 34.274 32.500 -0.994 0.000 1.154 209 K HN 0.520 nan 8.250 nan 0.000 0.425 210 L N 3.466 124.327 121.223 -0.603 0.000 2.264 210 L HA 0.413 4.753 4.340 -0.000 0.000 0.289 210 L C -1.588 174.867 176.870 -0.692 0.000 1.044 210 L CA -0.047 54.509 54.840 -0.472 0.000 0.807 210 L CB 0.243 42.265 42.059 -0.061 0.000 1.192 210 L HN 0.490 nan 8.230 nan 0.000 0.425 211 W N 3.533 124.523 121.300 -0.517 0.000 2.570 211 W HA 0.378 5.038 4.660 -0.000 0.000 0.337 211 W C -0.042 176.364 176.519 -0.188 0.000 1.067 211 W CA -0.613 56.459 57.345 -0.455 0.000 1.229 211 W CB 0.817 29.692 29.460 -0.974 0.000 1.355 211 W HN 0.416 nan 8.180 nan 0.000 0.555 212 D N 1.785 122.337 120.400 0.253 0.000 2.339 212 D HA 0.094 4.734 4.640 -0.000 0.000 0.241 212 D C 0.937 177.485 176.300 0.413 0.000 1.183 212 D CA 0.082 54.239 54.000 0.261 0.000 0.859 212 D CB 1.807 42.724 40.800 0.196 0.000 1.067 212 D HN 0.208 nan 8.370 nan 0.000 0.484 213 V N 4.956 125.102 119.914 0.387 0.000 2.295 213 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 213 V C 2.518 178.830 176.094 0.365 0.000 1.049 213 V CA 1.467 64.052 62.300 0.475 0.000 1.024 213 V CB -0.425 31.598 31.823 0.334 0.000 0.648 213 V HN 0.452 nan 8.190 nan 0.000 0.447 214 R N 0.254 120.893 120.500 0.233 0.000 2.092 214 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 214 R C 2.161 178.534 176.300 0.122 0.000 1.119 214 R CA 1.503 57.692 56.100 0.149 0.000 0.970 214 R CB -0.242 30.124 30.300 0.111 0.000 0.864 214 R HN 0.606 nan 8.270 nan 0.000 0.440 215 E N -1.735 118.555 120.200 0.149 0.000 2.099 215 E HA 0.159 4.509 4.350 -0.000 0.000 0.191 215 E C 0.665 177.320 176.600 0.092 0.000 0.962 215 E CA 0.980 57.443 56.400 0.105 0.000 0.826 215 E CB 0.163 29.926 29.700 0.105 0.000 0.788 215 E HN 0.397 nan 8.360 nan 0.000 0.461 216 G N 2.409 111.333 108.800 0.207 0.000 2.427 216 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.193 216 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.193 216 G C 0.045 175.084 174.900 0.232 0.000 1.086 216 G CA 0.403 45.555 45.100 0.087 0.000 0.818 216 G HN 0.195 nan 8.290 nan 0.000 0.490 217 M N -1.594 118.289 119.600 0.471 0.000 2.520 217 M HA 0.666 5.146 4.480 -0.000 0.000 0.280 217 M C -0.197 176.332 176.300 0.381 0.000 1.232 217 M CA -1.107 54.433 55.300 0.401 0.000 0.892 217 M CB 1.687 34.392 32.600 0.174 0.000 1.728 217 M HN 0.466 nan 8.290 nan 0.000 0.475 218 C N 2.883 122.233 119.300 0.083 0.000 2.566 218 C HA 0.427 4.887 4.460 -0.000 0.000 0.393 218 C C 1.455 176.276 174.990 -0.282 0.000 1.309 218 C CA -0.214 58.510 59.018 -0.490 0.000 1.801 218 C CB 0.007 27.287 27.740 -0.766 0.000 2.493 218 C HN 1.052 nan 8.230 nan 0.000 0.575 219 R N 2.691 123.022 120.500 -0.281 0.000 2.105 219 R HA 0.149 4.489 4.340 -0.000 0.000 0.214 219 R C 0.343 176.508 176.300 -0.225 0.000 1.091 219 R CA 0.582 56.579 56.100 -0.171 0.000 1.007 219 R CB 0.085 30.333 30.300 -0.085 0.000 0.912 219 R HN 0.729 nan 8.270 nan 0.000 0.450 220 Q N -0.104 119.507 119.800 -0.315 0.000 2.456 220 Q HA 0.388 4.728 4.340 -0.000 0.000 0.283 220 Q C -1.373 174.267 176.000 -0.600 0.000 1.084 220 Q CA -0.548 54.989 55.803 -0.443 0.000 0.801 220 Q CB 3.131 31.617 28.738 -0.420 0.000 1.434 220 Q HN -0.140 nan 8.270 nan 0.000 0.419 221 T N 1.444 115.550 114.554 -0.748 0.000 2.937 221 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 221 T C -1.345 172.952 174.700 -0.672 0.000 0.991 221 T CA -0.464 61.286 62.100 -0.583 0.000 0.990 221 T CB 0.348 68.987 68.868 -0.382 0.000 0.991 221 T HN 0.264 nan 8.240 nan 0.000 0.440 222 F N 2.656 122.450 119.950 -0.259 0.000 2.427 222 F HA 0.633 5.160 4.527 -0.000 0.000 0.346 222 F C 1.199 176.846 175.800 -0.256 0.000 1.120 222 F CA -0.648 57.120 58.000 -0.386 0.000 1.033 222 F CB 1.790 40.276 39.000 -0.856 0.000 1.126 222 F HN 0.584 nan 8.300 nan 0.000 0.462 223 T N -1.329 113.252 114.554 0.045 0.000 2.724 223 T HA 0.846 5.196 4.350 -0.000 0.000 0.274 223 T C 0.466 175.316 174.700 0.250 0.000 0.984 223 T CA -0.208 61.974 62.100 0.137 0.000 1.024 223 T CB 1.697 70.609 68.868 0.073 0.000 1.320 223 T HN 0.965 nan 8.240 nan 0.000 0.555 224 G N -0.428 108.481 108.800 0.181 0.000 2.796 224 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.198 224 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.198 224 G C 0.096 175.026 174.900 0.050 0.000 1.062 224 G CA -0.275 44.890 45.100 0.109 0.000 0.752 224 G HN 0.990 nan 8.290 nan 0.000 0.487 225 H N 1.334 120.508 119.070 0.174 0.000 2.771 225 H HA 0.380 4.936 4.556 -0.000 0.000 0.364 225 H C 0.687 176.065 175.328 0.084 0.000 1.133 225 H CA 0.886 57.007 56.048 0.121 0.000 1.423 225 H CB 1.091 30.938 29.762 0.142 0.000 1.425 225 H HN 0.511 nan 8.280 nan 0.000 0.606 226 E N 0.420 120.746 120.200 0.211 0.000 2.501 226 E HA 0.169 4.519 4.350 -0.000 0.000 0.201 226 E C -0.069 176.594 176.600 0.106 0.000 1.016 226 E CA -0.140 56.334 56.400 0.124 0.000 0.920 226 E CB 0.859 30.611 29.700 0.088 0.000 1.023 226 E HN 0.272 nan 8.360 nan 0.000 0.474 227 S N -0.106 115.665 115.700 0.118 0.000 2.661 227 S HA 0.146 4.616 4.470 -0.000 0.000 0.268 227 S C -1.809 172.810 174.600 0.031 0.000 1.162 227 S CA -0.953 57.287 58.200 0.067 0.000 0.817 227 S CB 0.828 64.063 63.200 0.058 0.000 1.141 227 S HN -0.041 nan 8.310 nan 0.000 0.477 228 D N 1.725 122.128 120.400 0.005 0.000 2.525 228 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 228 D C -0.122 176.125 176.300 -0.089 0.000 1.137 228 D CA 0.744 54.730 54.000 -0.023 0.000 0.868 228 D CB 0.045 40.836 40.800 -0.015 0.000 1.180 228 D HN 0.411 nan 8.370 nan 0.000 0.465 229 I N 3.128 123.634 120.570 -0.106 0.000 2.322 229 I HA 0.006 4.176 4.170 -0.000 0.000 0.292 229 I C 1.251 177.314 176.117 -0.091 0.000 1.060 229 I CA -0.247 60.956 61.300 -0.161 0.000 1.309 229 I CB 0.458 38.395 38.000 -0.106 0.000 1.415 229 I HN 0.212 nan 8.210 nan 0.000 0.492 230 N N 5.196 123.841 118.700 -0.091 0.000 2.392 230 N HA 0.186 4.926 4.740 -0.000 0.000 0.177 230 N C 0.180 175.671 175.510 -0.032 0.000 1.066 230 N CA 0.225 53.244 53.050 -0.052 0.000 0.895 230 N CB 0.870 39.322 38.487 -0.058 0.000 0.988 230 N HN 0.674 nan 8.380 nan 0.000 0.457 231 A N 0.148 122.949 122.820 -0.031 0.000 2.612 231 A HA 0.744 5.064 4.320 -0.000 0.000 0.293 231 A C -1.469 176.135 177.584 0.033 0.000 1.075 231 A CA -0.493 51.544 52.037 0.001 0.000 0.680 231 A CB 1.526 20.518 19.000 -0.014 0.000 1.279 231 A HN 0.040 nan 8.150 nan 0.000 0.411 232 I N -0.638 119.969 120.570 0.063 0.000 3.004 232 I HA 0.689 4.859 4.170 -0.000 0.000 0.305 232 I C -1.664 174.528 176.117 0.125 0.000 1.312 232 I CA -0.355 61.005 61.300 0.100 0.000 0.992 232 I CB 2.270 40.295 38.000 0.040 0.000 1.282 232 I HN 1.057 nan 8.210 nan 0.000 0.449 233 C N 4.871 124.279 119.300 0.180 0.000 3.146 233 C HA 0.451 4.911 4.460 -0.000 0.000 0.405 233 C C -1.247 173.975 174.990 0.387 0.000 1.012 233 C CA -0.707 58.472 59.018 0.268 0.000 1.217 233 C CB 0.595 28.485 27.740 0.251 0.000 1.599 233 C HN 0.578 nan 8.230 nan 0.000 0.567 234 F N 4.072 124.253 119.950 0.386 0.000 2.443 234 F HA 0.422 4.949 4.527 -0.000 0.000 0.353 234 F C 0.368 176.370 175.800 0.337 0.000 1.101 234 F CA 0.165 58.389 58.000 0.374 0.000 1.226 234 F CB 0.560 39.711 39.000 0.252 0.000 1.140 234 F HN 0.625 nan 8.300 nan 0.000 0.557 235 F N 6.354 126.435 119.950 0.217 0.000 2.506 235 F HA 0.200 4.727 4.527 -0.000 0.000 0.351 235 F C -1.470 174.295 175.800 -0.058 0.000 1.136 235 F CA -1.743 56.032 58.000 -0.375 0.000 1.298 235 F CB 0.758 39.498 39.000 -0.433 0.000 1.145 235 F HN 0.368 nan 8.300 nan 0.000 0.593 236 P HA -0.198 nan 4.420 nan 0.000 0.219 236 P C 0.430 177.740 177.300 0.017 0.000 1.146 236 P CA 1.503 64.504 63.100 -0.165 0.000 0.808 236 P CB -0.056 31.457 31.700 -0.311 0.000 0.779 237 N N -1.355 117.451 118.700 0.177 0.000 2.398 237 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 237 N C 1.219 176.818 175.510 0.148 0.000 1.122 237 N CA 0.814 53.965 53.050 0.168 0.000 0.866 237 N CB -1.061 37.550 38.487 0.206 0.000 0.970 237 N HN 0.126 nan 8.380 nan 0.000 0.462 238 G N 0.165 109.091 108.800 0.210 0.000 2.148 238 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 238 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 238 G C 0.312 175.361 174.900 0.247 0.000 0.981 238 G CA 0.355 45.535 45.100 0.133 0.000 0.670 238 G HN 0.581 nan 8.290 nan 0.000 0.528 239 N N 0.280 119.121 118.700 0.236 0.000 2.270 239 N HA 0.514 5.254 4.740 -0.000 0.000 0.198 239 N C 0.574 176.169 175.510 0.140 0.000 1.117 239 N CA 0.452 53.599 53.050 0.161 0.000 0.845 239 N CB 0.375 38.893 38.487 0.053 0.000 0.980 239 N HN 0.830 nan 8.380 nan 0.000 0.486 240 A N 0.750 123.711 122.820 0.235 0.000 2.566 240 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 240 A C -1.868 175.864 177.584 0.246 0.000 1.071 240 A CA -0.724 51.358 52.037 0.075 0.000 0.658 240 A CB 0.796 19.675 19.000 -0.202 0.000 1.285 240 A HN 0.167 nan 8.150 nan 0.000 0.427 241 F N -2.186 117.767 119.950 0.005 0.000 2.686 241 F HA 0.924 5.451 4.527 -0.000 0.000 0.311 241 F C -0.321 175.598 175.800 0.197 0.000 1.128 241 F CA -0.622 57.397 58.000 0.031 0.000 0.946 241 F CB 1.132 39.884 39.000 -0.414 0.000 1.336 241 F HN 1.277 nan 8.300 nan 0.000 0.457 242 A N 0.690 123.766 122.820 0.427 0.000 2.384 242 A HA 0.925 5.245 4.320 -0.000 0.000 0.312 242 A C -0.689 177.085 177.584 0.316 0.000 1.113 242 A CA -0.300 51.877 52.037 0.233 0.000 0.779 242 A CB 1.384 20.418 19.000 0.057 0.000 1.307 242 A HN 1.282 nan 8.150 nan 0.000 0.436 243 T N -1.556 113.154 114.554 0.261 0.000 2.907 243 T HA 0.763 5.112 4.350 -0.000 0.000 0.292 243 T C -0.100 174.666 174.700 0.110 0.000 1.043 243 T CA -0.154 62.104 62.100 0.263 0.000 1.003 243 T CB 1.806 70.965 68.868 0.485 0.000 1.084 243 T HN 1.478 nan 8.240 nan 0.000 0.483 244 G N 0.132 108.927 108.800 -0.009 0.000 2.530 244 G HA2 0.580 4.540 3.960 -0.000 0.000 0.316 244 G HA3 0.580 4.540 3.960 -0.000 0.000 0.316 244 G C -0.954 173.844 174.900 -0.169 0.000 1.298 244 G CA -0.648 44.401 45.100 -0.085 0.000 0.948 244 G HN 0.860 nan 8.290 nan 0.000 0.486 245 S N 0.629 116.230 115.700 -0.164 0.000 2.599 245 S HA 0.380 4.850 4.470 -0.000 0.000 0.294 245 S C 0.388 174.949 174.600 -0.065 0.000 1.094 245 S CA -0.551 57.532 58.200 -0.194 0.000 0.931 245 S CB 1.840 64.855 63.200 -0.310 0.000 1.093 245 S HN 0.403 nan 8.310 nan 0.000 0.488 246 D N 1.230 121.604 120.400 -0.043 0.000 2.263 246 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 246 D C 1.034 177.359 176.300 0.041 0.000 0.971 246 D CA 1.208 55.209 54.000 0.001 0.000 0.867 246 D CB -0.064 40.739 40.800 0.005 0.000 0.929 246 D HN 0.713 nan 8.370 nan 0.000 0.492 247 D N -0.462 119.980 120.400 0.070 0.000 2.338 247 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 247 D C 0.898 177.264 176.300 0.110 0.000 1.095 247 D CA 0.703 54.762 54.000 0.100 0.000 0.888 247 D CB -0.392 40.493 40.800 0.141 0.000 0.899 247 D HN 0.057 nan 8.370 nan 0.000 0.525 248 A N -1.105 121.784 122.820 0.115 0.000 2.952 248 A HA -0.141 4.179 4.320 -0.000 0.000 0.252 248 A C 0.764 178.466 177.584 0.196 0.000 1.323 248 A CA 1.282 53.422 52.037 0.172 0.000 0.957 248 A CB -2.735 16.359 19.000 0.157 0.000 1.130 248 A HN 0.832 nan 8.150 nan 0.000 0.799 249 T N -2.824 111.825 114.554 0.158 0.000 2.908 249 T HA 0.697 5.047 4.350 -0.000 0.000 0.290 249 T C -0.055 174.730 174.700 0.143 0.000 1.034 249 T CA -0.282 61.894 62.100 0.126 0.000 1.010 249 T CB 2.125 71.032 68.868 0.065 0.000 1.068 249 T HN 0.951 nan 8.240 nan 0.000 0.481 250 C N 1.326 120.656 119.300 0.051 0.000 2.399 250 C HA 0.883 5.343 4.460 -0.000 0.000 0.348 250 C C 0.253 175.293 174.990 0.083 0.000 1.183 250 C CA -0.930 58.126 59.018 0.063 0.000 2.023 250 C CB 0.913 28.585 27.740 -0.114 0.000 2.361 250 C HN 0.978 nan 8.230 nan 0.000 0.521 251 R N 0.584 121.115 120.500 0.052 0.000 2.651 251 R HA 0.639 4.979 4.340 -0.000 0.000 0.278 251 R C -1.723 174.415 176.300 -0.271 0.000 1.010 251 R CA -0.746 55.217 56.100 -0.229 0.000 0.896 251 R CB 1.657 31.594 30.300 -0.605 0.000 1.211 251 R HN 0.487 nan 8.270 nan 0.000 0.456 252 L N 2.663 123.685 121.223 -0.335 0.000 2.295 252 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 252 L C -1.522 174.942 176.870 -0.677 0.000 1.035 252 L CA -0.014 54.656 54.840 -0.283 0.000 0.806 252 L CB 0.773 42.826 42.059 -0.010 0.000 1.214 252 L HN 0.510 nan 8.230 nan 0.000 0.426 253 F N 3.607 123.186 119.950 -0.617 0.000 2.518 253 F HA 0.349 4.876 4.527 -0.000 0.000 0.323 253 F C 0.017 175.409 175.800 -0.680 0.000 1.129 253 F CA -0.733 56.784 58.000 -0.804 0.000 0.920 253 F CB 1.758 39.776 39.000 -1.638 0.000 1.160 253 F HN 0.438 nan 8.300 nan 0.000 0.440 254 D N 4.590 124.901 120.400 -0.149 0.000 2.232 254 D HA 0.251 4.891 4.640 -0.000 0.000 0.242 254 D C 1.046 177.395 176.300 0.083 0.000 1.093 254 D CA -0.178 53.778 54.000 -0.072 0.000 0.845 254 D CB 1.499 42.265 40.800 -0.057 0.000 1.124 254 D HN 0.539 nan 8.370 nan 0.000 0.467 255 L N 3.550 124.853 121.223 0.134 0.000 1.971 255 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 255 L C 2.457 179.455 176.870 0.214 0.000 1.072 255 L CA 1.366 56.373 54.840 0.279 0.000 0.758 255 L CB -0.313 41.905 42.059 0.266 0.000 0.889 255 L HN 0.398 nan 8.230 nan 0.000 0.433 256 R N -0.292 120.283 120.500 0.125 0.000 2.193 256 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 256 R C 2.250 178.590 176.300 0.067 0.000 1.055 256 R CA 0.887 57.037 56.100 0.084 0.000 0.995 256 R CB -0.276 30.057 30.300 0.055 0.000 0.893 256 R HN 0.335 nan 8.270 nan 0.000 0.459 257 A N 1.184 124.045 122.820 0.068 0.000 2.067 257 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 257 A C 0.530 178.170 177.584 0.093 0.000 1.156 257 A CA 0.804 52.876 52.037 0.058 0.000 0.683 257 A CB -0.031 18.991 19.000 0.036 0.000 0.808 257 A HN 0.364 nan 8.150 nan 0.000 0.455 258 D N -1.076 119.429 120.400 0.175 0.000 2.746 258 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 258 D C 0.092 176.533 176.300 0.234 0.000 1.129 258 D CA 1.469 55.596 54.000 0.213 0.000 0.691 258 D CB -1.424 39.391 40.800 0.025 0.000 1.077 258 D HN 0.883 nan 8.370 nan 0.000 0.432 259 Q N -1.795 118.214 119.800 0.349 0.000 2.756 259 Q HA 0.304 4.644 4.340 -0.000 0.000 0.295 259 Q C -0.888 175.318 176.000 0.344 0.000 0.903 259 Q CA -1.099 54.905 55.803 0.335 0.000 0.768 259 Q CB 0.610 29.435 28.738 0.146 0.000 1.472 259 Q HN 0.137 nan 8.270 nan 0.000 0.416 260 E N 0.682 121.063 120.200 0.301 0.000 2.414 260 E HA 0.039 4.389 4.350 -0.000 0.000 0.263 260 E C -0.187 176.315 176.600 -0.165 0.000 1.000 260 E CA 0.203 56.528 56.400 -0.124 0.000 0.914 260 E CB 0.553 30.134 29.700 -0.199 0.000 0.948 260 E HN 0.598 nan 8.360 nan 0.000 0.444 261 L N 3.677 124.734 121.223 -0.276 0.000 2.500 261 L HA 0.298 4.638 4.340 -0.000 0.000 0.219 261 L C 0.742 177.452 176.870 -0.266 0.000 1.057 261 L CA 0.158 54.871 54.840 -0.212 0.000 0.854 261 L CB 0.393 42.344 42.059 -0.180 0.000 1.078 261 L HN 0.604 nan 8.230 nan 0.000 0.480 262 M N -1.293 118.079 119.600 -0.380 0.000 2.534 262 M HA 0.342 4.822 4.480 -0.000 0.000 0.280 262 M C -1.433 174.484 176.300 -0.639 0.000 1.217 262 M CA -0.134 54.869 55.300 -0.495 0.000 0.893 262 M CB 2.808 35.063 32.600 -0.574 0.000 1.730 262 M HN -0.287 nan 8.290 nan 0.000 0.483 263 T N 2.111 116.276 114.554 -0.647 0.000 2.888 263 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 263 T C -1.807 172.415 174.700 -0.798 0.000 1.017 263 T CA -0.180 61.572 62.100 -0.580 0.000 1.022 263 T CB 0.761 69.419 68.868 -0.350 0.000 1.013 263 T HN 0.442 nan 8.240 nan 0.000 0.465 264 Y N 1.970 121.971 120.300 -0.498 0.000 2.338 264 Y HA 0.565 5.115 4.550 -0.000 0.000 0.328 264 Y C 0.643 176.084 175.900 -0.764 0.000 0.965 264 Y CA -0.612 56.934 58.100 -0.923 0.000 1.208 264 Y CB 1.386 39.016 38.460 -1.384 0.000 1.132 264 Y HN 0.819 nan 8.280 nan 0.000 0.469 265 S N 1.414 116.891 115.700 -0.372 0.000 2.703 265 S HA 0.644 5.114 4.470 -0.000 0.000 0.273 265 S C -1.776 173.008 174.600 0.307 0.000 1.178 265 S CA -0.846 57.380 58.200 0.043 0.000 0.838 265 S CB 2.690 65.903 63.200 0.022 0.000 1.178 265 S HN 0.789 nan 8.310 nan 0.000 0.494 266 H N -0.941 118.231 119.070 0.169 0.000 3.153 266 H HA 0.205 4.761 4.556 -0.000 0.000 0.323 266 H C -0.705 174.674 175.328 0.085 0.000 1.096 266 H CA -0.594 55.546 56.048 0.153 0.000 1.385 266 H CB 1.518 31.408 29.762 0.213 0.000 2.027 266 H HN 0.648 nan 8.280 nan 0.000 0.499 267 D N 2.106 122.512 120.400 0.009 0.000 2.228 267 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 267 D C 1.031 177.245 176.300 -0.142 0.000 0.988 267 D CA 1.085 55.046 54.000 -0.066 0.000 0.864 267 D CB 0.231 40.994 40.800 -0.061 0.000 0.928 267 D HN 0.532 nan 8.370 nan 0.000 0.469 268 N N 0.033 118.532 118.700 -0.335 0.000 2.467 268 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 268 N C 0.371 175.800 175.510 -0.136 0.000 1.106 268 N CA 0.220 53.109 53.050 -0.268 0.000 0.892 268 N CB 1.229 39.477 38.487 -0.399 0.000 0.969 268 N HN 0.251 nan 8.380 nan 0.000 0.454 269 I N 1.805 122.344 120.570 -0.052 0.000 2.330 269 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 269 I C 0.827 176.980 176.117 0.060 0.000 1.025 269 I CA -0.242 61.069 61.300 0.017 0.000 1.197 269 I CB 1.037 39.094 38.000 0.096 0.000 1.358 269 I HN -0.129 nan 8.210 nan 0.000 0.467 270 I N 4.344 124.937 120.570 0.038 0.000 4.035 270 I HA 0.067 4.237 4.170 -0.000 0.000 0.321 270 I C 1.102 177.259 176.117 0.067 0.000 1.289 270 I CA -0.010 61.315 61.300 0.042 0.000 1.236 270 I CB 0.081 38.087 38.000 0.010 0.000 1.076 270 I HN 0.551 nan 8.210 nan 0.000 0.418 271 C N 0.623 119.979 119.300 0.092 0.000 2.354 271 C HA 0.864 5.324 4.460 -0.000 0.000 0.381 271 C C 0.966 176.046 174.990 0.151 0.000 1.240 271 C CA -0.699 58.377 59.018 0.097 0.000 2.089 271 C CB 0.408 28.193 27.740 0.074 0.000 2.234 271 C HN 0.296 nan 8.230 nan 0.000 0.544 272 G N 0.117 108.967 108.800 0.083 0.000 2.476 272 G HA2 0.593 4.553 3.960 -0.000 0.000 0.286 272 G HA3 0.593 4.553 3.960 -0.000 0.000 0.286 272 G C -1.028 173.825 174.900 -0.078 0.000 1.177 272 G CA -0.568 44.545 45.100 0.023 0.000 0.870 272 G HN 0.739 nan 8.290 nan 0.000 0.528 273 I N 0.406 120.857 120.570 -0.198 0.000 2.331 273 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 273 I C 1.649 177.625 176.117 -0.235 0.000 0.998 273 I CA -0.213 60.841 61.300 -0.411 0.000 1.267 273 I CB 2.014 39.755 38.000 -0.431 0.000 1.386 273 I HN 0.643 nan 8.210 nan 0.000 0.476 274 T N 0.245 114.668 114.554 -0.218 0.000 3.037 274 T HA 0.243 4.593 4.350 -0.000 0.000 0.252 274 T C 0.504 175.154 174.700 -0.084 0.000 1.073 274 T CA 0.532 62.558 62.100 -0.124 0.000 1.091 274 T CB 0.007 68.808 68.868 -0.112 0.000 0.935 274 T HN 0.610 nan 8.240 nan 0.000 0.488 275 S N 0.116 115.755 115.700 -0.102 0.000 2.565 275 S HA 0.704 5.174 4.470 -0.000 0.000 0.269 275 S C -1.245 173.319 174.600 -0.060 0.000 1.153 275 S CA -0.416 57.758 58.200 -0.044 0.000 0.835 275 S CB 1.873 65.072 63.200 -0.001 0.000 1.122 275 S HN 1.133 nan 8.310 nan 0.000 0.462 276 V N -2.154 117.745 119.914 -0.025 0.000 3.048 276 V HA 1.000 5.120 4.120 -0.000 0.000 0.303 276 V C -0.647 175.426 176.094 -0.034 0.000 1.214 276 V CA -0.120 62.141 62.300 -0.066 0.000 0.984 276 V CB 1.039 32.797 31.823 -0.108 0.000 1.054 276 V HN 1.667 nan 8.190 nan 0.000 0.430 277 S N 2.502 118.140 115.700 -0.103 0.000 2.565 277 S HA 0.812 5.282 4.470 -0.000 0.000 0.274 277 S C -1.610 172.905 174.600 -0.143 0.000 1.144 277 S CA -0.458 57.722 58.200 -0.034 0.000 0.849 277 S CB 1.438 64.697 63.200 0.099 0.000 1.103 277 S HN 0.851 nan 8.310 nan 0.000 0.455 278 F N 2.756 122.735 119.950 0.048 0.000 2.378 278 F HA 0.549 5.076 4.527 -0.000 0.000 0.325 278 F C 1.438 177.227 175.800 -0.018 0.000 1.097 278 F CA 0.003 58.001 58.000 -0.003 0.000 1.079 278 F CB 1.610 40.569 39.000 -0.068 0.000 1.240 278 F HN 0.736 nan 8.300 nan 0.000 0.519 279 S N 1.170 116.978 115.700 0.179 0.000 2.617 279 S HA 0.113 4.583 4.470 -0.000 0.000 0.255 279 S C 1.250 175.871 174.600 0.034 0.000 1.318 279 S CA -0.488 57.759 58.200 0.079 0.000 0.978 279 S CB 0.648 63.881 63.200 0.056 0.000 0.961 279 S HN 0.791 nan 8.310 nan 0.000 0.582 280 K N 0.337 120.731 120.400 -0.010 0.000 2.057 280 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 280 K C 2.266 178.808 176.600 -0.097 0.000 1.050 280 K CA 1.596 57.855 56.287 -0.046 0.000 0.935 280 K CB -0.585 31.890 32.500 -0.042 0.000 0.715 280 K HN 0.781 nan 8.250 nan 0.000 0.439 281 S N -1.315 114.337 115.700 -0.081 0.000 2.489 281 S HA 0.074 4.544 4.470 -0.000 0.000 0.228 281 S C 1.446 175.908 174.600 -0.231 0.000 0.995 281 S CA 0.812 58.950 58.200 -0.103 0.000 0.934 281 S CB 0.182 63.364 63.200 -0.030 0.000 0.771 281 S HN 0.584 nan 8.310 nan 0.000 0.522 282 G N 1.520 110.153 108.800 -0.278 0.000 2.213 282 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.236 282 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.236 282 G C 0.928 175.851 174.900 0.038 0.000 0.991 282 G CA 0.409 45.178 45.100 -0.551 0.000 0.629 282 G HN 0.546 nan 8.290 nan 0.000 0.517 283 R N 0.505 121.060 120.500 0.093 0.000 2.115 283 R HA 0.252 4.592 4.340 -0.000 0.000 0.230 283 R C 1.131 177.555 176.300 0.206 0.000 1.111 283 R CA 1.158 57.360 56.100 0.170 0.000 0.976 283 R CB -0.332 30.033 30.300 0.108 0.000 0.870 283 R HN 0.457 nan 8.270 nan 0.000 0.445 284 L N 1.326 122.658 121.223 0.182 0.000 2.295 284 L HA 0.401 4.741 4.340 -0.000 0.000 0.285 284 L C -0.899 176.060 176.870 0.148 0.000 1.035 284 L CA -1.233 53.693 54.840 0.144 0.000 0.806 284 L CB 1.654 43.758 42.059 0.076 0.000 1.214 284 L HN 0.011 nan 8.230 nan 0.000 0.426 285 L N 4.585 125.823 121.223 0.025 0.000 2.294 285 L HA 0.487 4.827 4.340 -0.000 0.000 0.283 285 L C -0.877 175.948 176.870 -0.076 0.000 1.015 285 L CA -0.169 54.523 54.840 -0.247 0.000 0.831 285 L CB 1.196 42.949 42.059 -0.509 0.000 1.217 285 L HN 0.365 nan 8.230 nan 0.000 0.420 286 L N 5.505 126.672 121.223 -0.094 0.000 2.275 286 L HA 0.824 5.164 4.340 -0.000 0.000 0.288 286 L C 0.114 176.977 176.870 -0.012 0.000 1.046 286 L CA 0.035 54.859 54.840 -0.026 0.000 0.805 286 L CB 1.445 43.488 42.059 -0.027 0.000 1.193 286 L HN 0.742 nan 8.230 nan 0.000 0.426 287 A N 2.012 124.883 122.820 0.084 0.000 2.393 287 A HA 0.832 5.152 4.320 -0.000 0.000 0.306 287 A C -0.066 177.559 177.584 0.068 0.000 1.050 287 A CA -0.350 51.715 52.037 0.047 0.000 0.724 287 A CB 1.299 20.363 19.000 0.106 0.000 1.248 287 A HN 0.702 nan 8.150 nan 0.000 0.424 288 G N 0.395 109.155 108.800 -0.066 0.000 2.377 288 G HA2 0.561 4.521 3.960 -0.000 0.000 0.299 288 G HA3 0.561 4.521 3.960 -0.000 0.000 0.299 288 G C -1.122 173.665 174.900 -0.188 0.000 1.150 288 G CA -0.154 44.941 45.100 -0.010 0.000 0.847 288 G HN 0.507 nan 8.290 nan 0.000 0.501 289 Y N -0.220 120.086 120.300 0.010 0.000 2.562 289 Y HA 0.284 4.834 4.550 -0.000 0.000 0.343 289 Y C 0.913 176.809 175.900 -0.008 0.000 1.025 289 Y CA -1.048 57.058 58.100 0.010 0.000 1.082 289 Y CB 2.388 40.865 38.460 0.029 0.000 1.264 289 Y HN 0.512 nan 8.280 nan 0.000 0.478 290 D N 0.807 121.271 120.400 0.106 0.000 2.363 290 D HA -0.097 4.543 4.640 -0.000 0.000 0.226 290 D C 0.607 176.971 176.300 0.107 0.000 1.020 290 D CA 0.706 54.724 54.000 0.029 0.000 0.892 290 D CB -0.085 40.682 40.800 -0.055 0.000 0.900 290 D HN 0.710 nan 8.370 nan 0.000 0.531 291 D N -1.294 119.175 120.400 0.115 0.000 2.342 291 D HA -0.083 4.557 4.640 -0.000 0.000 0.221 291 D C 0.566 176.828 176.300 -0.065 0.000 1.101 291 D CA -0.224 53.703 54.000 -0.122 0.000 0.837 291 D CB -0.243 40.472 40.800 -0.142 0.000 0.938 291 D HN -0.024 nan 8.370 nan 0.000 0.508 292 F N -1.612 118.369 119.950 0.052 0.000 2.277 292 F HA -0.223 4.304 4.527 -0.000 0.000 0.483 292 F C 0.047 175.915 175.800 0.114 0.000 0.532 292 F CA -0.240 57.812 58.000 0.087 0.000 1.650 292 F CB -2.096 36.964 39.000 0.101 0.000 2.348 292 F HN 0.078 nan 8.300 nan 0.000 0.257 293 N N 0.112 118.957 118.700 0.242 0.000 2.485 293 N HA 0.560 5.300 4.740 -0.000 0.000 0.280 293 N C -0.350 175.247 175.510 0.145 0.000 1.205 293 N CA 0.147 53.268 53.050 0.119 0.000 0.959 293 N CB 2.028 40.500 38.487 -0.025 0.000 1.206 293 N HN 0.301 nan 8.380 nan 0.000 0.545 294 C N 1.077 120.390 119.300 0.022 0.000 2.369 294 C HA 0.519 4.979 4.460 -0.000 0.000 0.322 294 C C -0.845 174.100 174.990 -0.075 0.000 1.258 294 C CA -0.819 58.233 59.018 0.057 0.000 1.487 294 C CB -0.479 27.226 27.740 -0.059 0.000 2.165 294 C HN 0.544 nan 8.230 nan 0.000 0.483 295 N N 3.347 122.054 118.700 0.010 0.000 2.473 295 N HA 0.504 5.244 4.740 -0.000 0.000 0.291 295 N C -1.037 174.283 175.510 -0.316 0.000 1.083 295 N CA -0.231 52.646 53.050 -0.288 0.000 0.951 295 N CB 2.150 40.329 38.487 -0.514 0.000 1.164 295 N HN 0.607 nan 8.380 nan 0.000 0.480 296 V N 2.524 122.179 119.914 -0.430 0.000 2.334 296 V HA 0.320 4.440 4.120 -0.000 0.000 0.281 296 V C -0.748 175.158 176.094 -0.313 0.000 1.016 296 V CA -0.731 61.407 62.300 -0.271 0.000 0.832 296 V CB 0.116 31.833 31.823 -0.177 0.000 0.999 296 V HN 0.553 nan 8.190 nan 0.000 0.439 297 W N 2.118 123.369 121.300 -0.082 0.000 2.469 297 W HA 0.420 5.080 4.660 -0.000 0.000 0.320 297 W C 0.391 176.896 176.519 -0.023 0.000 1.086 297 W CA -0.601 56.706 57.345 -0.062 0.000 1.211 297 W CB 0.817 30.175 29.460 -0.169 0.000 1.298 297 W HN 0.449 nan 8.180 nan 0.000 0.525 298 D N 2.411 122.989 120.400 0.296 0.000 2.349 298 D HA 0.094 4.734 4.640 -0.000 0.000 0.266 298 D C 1.115 177.614 176.300 0.331 0.000 1.293 298 D CA 0.314 54.459 54.000 0.242 0.000 0.926 298 D CB 1.322 42.236 40.800 0.190 0.000 1.090 298 D HN 0.512 nan 8.370 nan 0.000 0.502 299 A N 4.430 127.429 122.820 0.299 0.000 2.070 299 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 299 A C 2.167 179.988 177.584 0.395 0.000 1.159 299 A CA 0.785 53.054 52.037 0.387 0.000 0.656 299 A CB -0.131 19.157 19.000 0.481 0.000 0.800 299 A HN 0.711 nan 8.150 nan 0.000 0.453 300 L N -1.936 119.447 121.223 0.266 0.000 2.298 300 L HA 0.055 4.394 4.340 -0.000 0.000 0.209 300 L C 2.059 178.999 176.870 0.116 0.000 1.084 300 L CA 0.885 55.825 54.840 0.166 0.000 0.816 300 L CB -0.088 42.048 42.059 0.129 0.000 0.967 300 L HN 0.271 nan 8.230 nan 0.000 0.460 301 K N -0.462 120.022 120.400 0.140 0.000 2.360 301 K HA 0.325 4.645 4.320 -0.000 0.000 0.196 301 K C 1.164 177.821 176.600 0.094 0.000 1.049 301 K CA 0.595 56.936 56.287 0.091 0.000 1.049 301 K CB 0.988 33.540 32.500 0.086 0.000 0.881 301 K HN 0.136 nan 8.250 nan 0.000 0.542 302 A N 1.409 124.345 122.820 0.194 0.000 3.661 302 A HA -0.186 4.134 4.320 -0.000 0.000 0.269 302 A C -0.075 177.725 177.584 0.361 0.000 1.056 302 A CA 1.394 53.553 52.037 0.204 0.000 1.159 302 A CB -1.770 17.146 19.000 -0.141 0.000 1.105 302 A HN 0.383 nan 8.150 nan 0.000 0.907 303 D N -0.568 119.996 120.400 0.272 0.000 2.390 303 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 303 D C 0.671 177.167 176.300 0.327 0.000 1.189 303 D CA 0.391 54.530 54.000 0.231 0.000 0.887 303 D CB 0.309 41.173 40.800 0.108 0.000 1.198 303 D HN 0.604 nan 8.370 nan 0.000 0.444 304 R N 0.400 120.934 120.500 0.056 0.000 2.221 304 R HA 0.437 4.777 4.340 -0.000 0.000 0.327 304 R C 0.111 176.280 176.300 -0.217 0.000 1.033 304 R CA -0.242 55.655 56.100 -0.338 0.000 0.887 304 R CB 0.743 30.679 30.300 -0.606 0.000 1.057 304 R HN 0.366 nan 8.270 nan 0.000 0.455 305 A N 3.205 125.904 122.820 -0.201 0.000 2.063 305 A HA 0.405 4.725 4.320 -0.000 0.000 0.211 305 A C 0.792 178.289 177.584 -0.145 0.000 1.177 305 A CA 0.900 52.866 52.037 -0.118 0.000 0.759 305 A CB 0.153 19.120 19.000 -0.055 0.000 0.857 305 A HN 0.821 nan 8.150 nan 0.000 0.468 306 G N -2.384 106.284 108.800 -0.219 0.000 2.428 306 G HA2 0.483 4.443 3.960 -0.000 0.000 0.304 306 G HA3 0.483 4.443 3.960 -0.000 0.000 0.304 306 G C -1.874 172.871 174.900 -0.258 0.000 1.303 306 G CA 0.135 45.118 45.100 -0.195 0.000 0.825 306 G HN 0.581 nan 8.290 nan 0.000 0.484 307 V N 0.053 119.836 119.914 -0.219 0.000 2.932 307 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 307 V C -0.667 175.257 176.094 -0.282 0.000 1.147 307 V CA -0.621 61.532 62.300 -0.246 0.000 0.951 307 V CB 1.898 33.604 31.823 -0.195 0.000 1.031 307 V HN 0.710 nan 8.190 nan 0.000 0.426 308 L N 3.501 124.474 121.223 -0.416 0.000 2.276 308 L HA 0.849 5.189 4.340 -0.000 0.000 0.286 308 L C 0.146 176.755 176.870 -0.434 0.000 1.024 308 L CA -0.505 53.851 54.840 -0.805 0.000 0.826 308 L CB 1.502 42.662 42.059 -1.498 0.000 1.211 308 L HN 0.760 nan 8.230 nan 0.000 0.422 309 A N 2.146 124.904 122.820 -0.104 0.000 2.483 309 A HA 0.724 5.044 4.320 -0.000 0.000 0.308 309 A C 0.517 178.273 177.584 0.287 0.000 1.291 309 A CA -0.021 52.079 52.037 0.106 0.000 0.774 309 A CB 0.892 19.929 19.000 0.062 0.000 1.134 309 A HN 0.862 nan 8.150 nan 0.000 0.471 310 G N 0.519 109.509 108.800 0.316 0.000 2.448 310 G HA2 0.194 4.154 3.960 -0.000 0.000 0.205 310 G HA3 0.194 4.154 3.960 -0.000 0.000 0.205 310 G C 0.362 175.275 174.900 0.021 0.000 1.409 310 G CA -0.067 45.138 45.100 0.175 0.000 0.562 310 G HN 0.637 nan 8.290 nan 0.000 1.078 311 H N 0.834 120.056 119.070 0.253 0.000 2.671 311 H HA 0.277 4.833 4.556 -0.000 0.000 0.372 311 H C -0.327 175.046 175.328 0.074 0.000 1.227 311 H CA 0.491 56.633 56.048 0.157 0.000 1.426 311 H CB 1.515 31.365 29.762 0.146 0.000 1.480 311 H HN 0.082 nan 8.280 nan 0.000 0.611 312 D N -0.171 120.281 120.400 0.087 0.000 2.462 312 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 312 D C -0.009 175.809 176.300 -0.802 0.000 1.173 312 D CA 0.132 54.053 54.000 -0.132 0.000 0.831 312 D CB 0.475 41.295 40.800 0.034 0.000 1.001 312 D HN 0.324 nan 8.370 nan 0.000 0.499 313 N N -0.224 117.811 118.700 -1.108 0.000 3.355 313 N HA 0.132 4.872 4.740 -0.000 0.000 0.238 313 N C -1.123 174.026 175.510 -0.601 0.000 1.466 313 N CA -0.629 51.631 53.050 -1.316 0.000 0.882 313 N CB 1.210 39.488 38.487 -0.348 0.000 1.406 313 N HN -0.209 nan 8.380 nan 0.000 0.500 314 R N 0.495 120.837 120.500 -0.264 0.000 2.478 314 R HA -0.048 4.292 4.340 -0.000 0.000 0.277 314 R C -0.336 175.856 176.300 -0.180 0.000 0.913 314 R CA 0.490 56.463 56.100 -0.212 0.000 1.125 314 R CB -0.020 29.786 30.300 -0.822 0.000 0.863 314 R HN 0.238 nan 8.270 nan 0.000 0.426 315 V N 3.803 123.684 119.914 -0.055 0.000 2.470 315 V HA -0.029 4.091 4.120 -0.000 0.000 0.276 315 V C 1.334 177.360 176.094 -0.113 0.000 1.040 315 V CA 0.849 63.099 62.300 -0.084 0.000 1.008 315 V CB 1.378 33.232 31.823 0.051 0.000 0.990 315 V HN 0.979 nan 8.190 nan 0.000 0.477 316 S N 2.767 118.406 115.700 -0.101 0.000 2.526 316 S HA 0.173 4.643 4.470 -0.000 0.000 0.220 316 S C 0.369 174.984 174.600 0.024 0.000 1.017 316 S CA 0.214 58.385 58.200 -0.048 0.000 0.930 316 S CB 0.225 63.470 63.200 0.075 0.000 0.856 316 S HN 0.939 nan 8.310 nan 0.000 0.497 317 C N 0.677 119.990 119.300 0.023 0.000 3.284 317 C HA 0.891 5.351 4.460 -0.000 0.000 0.338 317 C C -1.713 173.319 174.990 0.070 0.000 1.237 317 C CA -1.283 57.769 59.018 0.056 0.000 1.276 317 C CB 0.636 28.426 27.740 0.082 0.000 1.601 317 C HN 0.609 nan 8.230 nan 0.000 0.494 318 L N 0.026 121.309 121.223 0.099 0.000 2.540 318 L HA 1.103 5.443 4.340 -0.000 0.000 0.256 318 L C -0.289 176.705 176.870 0.207 0.000 1.001 318 L CA -0.680 54.246 54.840 0.143 0.000 0.843 318 L CB 1.028 43.158 42.059 0.117 0.000 1.436 318 L HN 1.557 nan 8.230 nan 0.000 0.410 319 G N -0.106 108.880 108.800 0.309 0.000 2.696 319 G HA2 0.693 4.653 3.960 -0.000 0.000 0.295 319 G HA3 0.693 4.653 3.960 -0.000 0.000 0.295 319 G C -1.800 173.409 174.900 0.515 0.000 1.398 319 G CA -0.790 44.584 45.100 0.457 0.000 0.920 319 G HN 0.581 nan 8.290 nan 0.000 0.492 320 V N 0.842 120.941 119.914 0.308 0.000 2.630 320 V HA 0.650 4.770 4.120 -0.000 0.000 0.305 320 V C 0.951 176.908 176.094 -0.227 0.000 1.046 320 V CA -0.530 61.817 62.300 0.079 0.000 0.934 320 V CB 1.725 33.582 31.823 0.058 0.000 1.003 320 V HN 1.094 nan 8.190 nan 0.000 0.451 321 T N -0.648 113.534 114.554 -0.620 0.000 2.828 321 T HA 0.146 4.496 4.350 -0.000 0.000 0.290 321 T C 0.636 175.127 174.700 -0.348 0.000 1.019 321 T CA -0.388 61.205 62.100 -0.845 0.000 1.031 321 T CB 0.781 69.038 68.868 -1.019 0.000 1.001 321 T HN 0.591 nan 8.240 nan 0.000 0.531 322 D N 0.688 120.932 120.400 -0.260 0.000 2.178 322 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 322 D C 1.664 177.897 176.300 -0.112 0.000 0.974 322 D CA 1.266 55.189 54.000 -0.128 0.000 0.841 322 D CB -0.276 40.472 40.800 -0.087 0.000 0.953 322 D HN 0.866 nan 8.370 nan 0.000 0.478 323 D N -1.001 119.315 120.400 -0.140 0.000 2.349 323 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 323 D C 1.547 177.788 176.300 -0.099 0.000 1.029 323 D CA 0.840 54.781 54.000 -0.098 0.000 0.879 323 D CB -0.435 40.318 40.800 -0.079 0.000 0.906 323 D HN 0.164 nan 8.370 nan 0.000 0.528 324 G N 0.345 109.066 108.800 -0.131 0.000 2.166 324 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 324 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 324 G C 1.050 175.898 174.900 -0.087 0.000 0.986 324 G CA 0.704 45.745 45.100 -0.099 0.000 0.683 324 G HN 0.288 nan 8.290 nan 0.000 0.527 325 M N -0.320 119.211 119.600 -0.115 0.000 2.319 325 M HA 0.345 4.825 4.480 -0.000 0.000 0.265 325 M C 1.283 177.553 176.300 -0.050 0.000 1.068 325 M CA 1.671 56.925 55.300 -0.076 0.000 1.118 325 M CB -0.485 32.070 32.600 -0.075 0.000 1.395 325 M HN 0.999 nan 8.290 nan 0.000 0.435 326 A N 0.092 122.856 122.820 -0.093 0.000 2.549 326 A HA 0.651 4.971 4.320 -0.000 0.000 0.297 326 A C -0.917 176.723 177.584 0.093 0.000 1.061 326 A CA -0.684 51.365 52.037 0.020 0.000 0.690 326 A CB 1.649 20.673 19.000 0.039 0.000 1.287 326 A HN -0.031 nan 8.150 nan 0.000 0.402 327 V N 0.885 120.965 119.914 0.277 0.000 2.513 327 V HA 0.761 4.881 4.120 -0.000 0.000 0.299 327 V C 0.519 176.955 176.094 0.570 0.000 1.035 327 V CA -0.225 62.298 62.300 0.372 0.000 0.889 327 V CB 1.406 33.377 31.823 0.245 0.000 0.988 327 V HN 1.378 nan 8.190 nan 0.000 0.440 328 A N 3.132 126.329 122.820 0.628 0.000 2.337 328 A HA 0.892 5.212 4.320 -0.000 0.000 0.329 328 A C 0.100 177.876 177.584 0.320 0.000 1.146 328 A CA -0.432 51.851 52.037 0.409 0.000 0.800 328 A CB 1.285 20.305 19.000 0.034 0.000 1.220 328 A HN 0.992 nan 8.150 nan 0.000 0.472 329 T N -0.370 114.395 114.554 0.351 0.000 2.848 329 T HA 0.732 5.082 4.350 -0.000 0.000 0.285 329 T C -0.007 174.811 174.700 0.197 0.000 0.995 329 T CA -0.095 62.193 62.100 0.313 0.000 0.970 329 T CB 1.635 70.833 68.868 0.549 0.000 0.976 329 T HN 1.243 nan 8.240 nan 0.000 0.441 330 G N 0.491 109.314 108.800 0.038 0.000 2.420 330 G HA2 0.618 4.578 3.960 -0.000 0.000 0.331 330 G HA3 0.618 4.578 3.960 -0.000 0.000 0.331 330 G C -1.000 173.780 174.900 -0.200 0.000 1.168 330 G CA -0.760 44.309 45.100 -0.052 0.000 0.936 330 G HN 0.918 nan 8.290 nan 0.000 0.479 331 S N -0.077 115.473 115.700 -0.250 0.000 2.595 331 S HA 0.405 4.875 4.470 -0.000 0.000 0.281 331 S C -0.051 174.537 174.600 -0.020 0.000 1.117 331 S CA -0.682 57.356 58.200 -0.270 0.000 0.873 331 S CB 0.874 63.692 63.200 -0.636 0.000 1.108 331 S HN 0.514 nan 8.310 nan 0.000 0.477 332 W N 1.981 123.148 121.300 -0.223 0.000 2.468 332 W HA 0.003 4.663 4.660 0.000 0.000 0.262 332 W C 1.690 178.072 176.519 -0.228 0.000 1.241 332 W CA 1.169 58.383 57.345 -0.217 0.000 1.232 332 W CB -0.755 28.621 29.460 -0.141 0.000 1.124 332 W HN 0.896 nan 8.180 nan 0.000 0.597 333 D N -0.721 119.680 120.400 0.002 0.000 2.378 333 D HA -0.136 4.504 4.640 -0.000 0.000 0.222 333 D C 1.406 177.506 176.300 -0.334 0.000 0.980 333 D CA 1.552 55.523 54.000 -0.048 0.000 0.907 333 D CB -0.590 40.310 40.800 0.167 0.000 0.899 333 D HN 0.109 nan 8.370 nan 0.000 0.527 334 S N -3.345 112.157 115.700 -0.330 0.000 2.541 334 S HA -0.177 4.293 4.470 -0.000 0.000 0.262 334 S C -0.160 174.170 174.600 -0.450 0.000 1.321 334 S CA 0.136 58.066 58.200 -0.449 0.000 1.243 334 S CB -2.818 60.058 63.200 -0.540 0.000 1.531 334 S HN 0.236 nan 8.310 nan 0.000 0.656 335 F N 1.816 121.811 119.950 0.075 0.000 2.458 335 F HA 0.843 5.370 4.527 -0.000 0.000 0.330 335 F C 0.496 176.336 175.800 0.067 0.000 1.082 335 F CA -1.196 56.846 58.000 0.071 0.000 0.995 335 F CB 0.806 39.853 39.000 0.079 0.000 1.170 335 F HN 0.101 nan 8.300 nan 0.000 0.478 336 L N 2.109 123.400 121.223 0.114 0.000 2.375 336 L HA 0.563 4.903 4.340 -0.000 0.000 0.268 336 L C -0.417 176.483 176.870 0.049 0.000 1.058 336 L CA -0.532 54.330 54.840 0.037 0.000 0.803 336 L CB 1.125 43.032 42.059 -0.253 0.000 1.212 336 L HN 0.514 nan 8.230 nan 0.000 0.451 337 K N 2.129 122.603 120.400 0.123 0.000 2.468 337 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 337 K C -1.529 175.051 176.600 -0.034 0.000 0.932 337 K CA -0.790 55.443 56.287 -0.090 0.000 0.794 337 K CB 2.534 34.878 32.500 -0.260 0.000 1.241 337 K HN 0.257 nan 8.250 nan 0.000 0.428 338 I N 2.176 122.651 120.570 -0.160 0.000 2.336 338 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 338 I C -0.776 175.312 176.117 -0.048 0.000 0.991 338 I CA -0.721 60.618 61.300 0.065 0.000 1.227 338 I CB 0.443 38.516 38.000 0.122 0.000 1.366 338 I HN 0.520 nan 8.210 nan 0.000 0.466 339 W N 6.008 127.370 121.300 0.103 0.000 2.781 339 W HA 0.569 5.229 4.660 -0.000 0.000 0.345 339 W C 0.111 176.662 176.519 0.053 0.000 1.085 339 W CA -0.292 57.087 57.345 0.057 0.000 1.198 339 W CB 1.235 30.725 29.460 0.049 0.000 1.423 339 W HN 0.624 nan 8.180 nan 0.000 0.532 340 N N 0.000 118.853 118.700 0.255 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.144 53.050 0.156 0.000 0.885 340 N CB 0.000 38.542 38.487 0.092 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667